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_C 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 0.007 0.000 1.063 2 I CA 0.000 61.303 61.300 0.005 0.000 1.566 2 I CB 0.000 38.002 38.000 0.003 0.000 1.214 3 K N 5.545 125.950 120.400 0.009 0.000 2.562 3 K HA 0.458 4.778 4.320 0.000 0.000 0.206 3 K C -0.468 176.141 176.600 0.014 0.000 1.033 3 K CA -0.429 55.864 56.287 0.010 0.000 1.029 3 K CB 1.354 33.859 32.500 0.008 0.000 1.393 3 K HN 0.584 nan 8.250 nan 0.000 0.539 4 S N 1.169 116.881 115.700 0.020 0.000 2.579 4 S HA 0.463 4.933 4.470 0.000 0.000 0.275 4 S C -0.181 174.438 174.600 0.031 0.000 1.345 4 S CA -0.391 57.828 58.200 0.032 0.000 1.031 4 S CB 1.138 64.362 63.200 0.040 0.000 0.892 4 S HN 0.640 nan 8.310 nan 0.000 0.529 5 A N 1.494 124.339 122.820 0.040 0.000 2.594 5 A HA 0.792 5.112 4.320 0.000 0.000 0.295 5 A C -1.675 175.930 177.584 0.034 0.000 1.071 5 A CA -0.620 51.433 52.037 0.026 0.000 0.685 5 A CB 1.340 20.344 19.000 0.007 0.000 1.285 5 A HN 0.694 nan 8.150 nan 0.000 0.405 6 L N 0.760 121.984 121.223 0.002 0.000 2.465 6 L HA 0.929 5.269 4.340 0.000 0.000 0.257 6 L C -2.091 174.749 176.870 -0.051 0.000 0.988 6 L CA -0.678 54.129 54.840 -0.055 0.000 0.827 6 L CB 1.997 44.039 42.059 -0.028 0.000 1.397 6 L HN 1.051 nan 8.230 nan 0.000 0.410 7 L N 4.206 125.398 121.223 -0.052 0.000 2.438 7 L HA 0.888 5.228 4.340 0.000 0.000 0.270 7 L C -1.721 175.186 176.870 0.061 0.000 0.972 7 L CA -0.259 54.584 54.840 0.005 0.000 0.831 7 L CB 2.066 44.118 42.059 -0.012 0.000 1.273 7 L HN 0.422 nan 8.230 nan 0.000 0.405 8 V N 5.619 125.553 119.914 0.034 0.000 2.656 8 V HA 0.514 4.634 4.120 0.000 0.000 0.307 8 V C 0.054 176.182 176.094 0.055 0.000 1.051 8 V CA -0.625 61.702 62.300 0.044 0.000 0.893 8 V CB 1.687 33.510 31.823 -0.001 0.000 0.999 8 V HN 0.702 nan 8.190 nan 0.000 0.426 9 L N 2.021 123.297 121.223 0.087 0.000 2.387 9 L HA 0.479 4.819 4.340 0.000 0.000 0.266 9 L C 1.595 178.494 176.870 0.047 0.000 1.059 9 L CA -0.487 54.393 54.840 0.067 0.000 0.801 9 L CB 1.048 43.171 42.059 0.107 0.000 1.223 9 L HN 0.686 nan 8.230 nan 0.000 0.456 10 E N 0.627 120.855 120.200 0.046 0.000 2.171 10 E HA -0.258 4.092 4.350 0.000 0.000 0.197 10 E C 0.855 177.478 176.600 0.039 0.000 0.997 10 E CA 1.708 58.137 56.400 0.048 0.000 0.810 10 E CB 0.080 29.813 29.700 0.055 0.000 0.738 10 E HN 0.697 nan 8.360 nan 0.000 0.467 11 D N -1.507 118.915 120.400 0.038 0.000 2.340 11 D HA 0.007 4.647 4.640 0.000 0.000 0.220 11 D C 1.230 177.539 176.300 0.014 0.000 1.039 11 D CA 0.833 54.849 54.000 0.027 0.000 0.866 11 D CB 0.370 41.187 40.800 0.029 0.000 0.913 11 D HN 0.232 nan 8.370 nan 0.000 0.523 12 G N -0.357 108.452 108.800 0.015 0.000 2.195 12 G HA2 -0.266 3.694 3.960 0.000 0.000 0.246 12 G HA3 -0.266 3.694 3.960 0.000 0.000 0.246 12 G C 0.443 175.326 174.900 -0.028 0.000 0.984 12 G CA 0.199 45.297 45.100 -0.002 0.000 0.633 12 G HN 0.438 nan 8.290 nan 0.000 0.525 13 T N 2.243 116.780 114.554 -0.028 0.000 2.831 13 T HA 0.402 4.752 4.350 0.000 0.000 0.291 13 T C 0.370 174.968 174.700 -0.169 0.000 0.981 13 T CA 0.663 62.695 62.100 -0.114 0.000 1.174 13 T CB 0.900 69.742 68.868 -0.044 0.000 0.929 13 T HN 0.496 nan 8.240 nan 0.000 0.532 14 Q N 1.781 121.380 119.800 -0.336 0.000 2.274 14 Q HA 0.535 4.875 4.340 0.000 0.000 0.260 14 Q C -1.109 174.492 176.000 -0.664 0.000 0.974 14 Q CA -0.573 55.017 55.803 -0.355 0.000 0.876 14 Q CB 1.561 30.168 28.738 -0.220 0.000 1.297 14 Q HN 0.594 nan 8.270 nan 0.000 0.446 15 F N 1.702 121.463 119.950 -0.315 0.000 2.610 15 F HA 0.276 4.803 4.527 0.000 0.000 0.355 15 F C -0.229 175.382 175.800 -0.316 0.000 1.140 15 F CA -0.727 57.139 58.000 -0.223 0.000 1.037 15 F CB 1.060 39.976 39.000 -0.140 0.000 1.287 15 F HN 0.413 nan 8.300 nan 0.000 0.457 16 H N 2.070 121.185 119.070 0.075 0.000 2.517 16 H HA 0.710 5.266 4.556 0.000 0.000 0.317 16 H C 0.320 175.671 175.328 0.038 0.000 1.080 16 H CA -0.175 55.898 56.048 0.041 0.000 1.301 16 H CB 1.698 31.461 29.762 0.002 0.000 1.425 16 H HN 0.847 nan 8.280 nan 0.000 0.471 17 G N 2.157 111.029 108.800 0.121 0.000 2.827 17 G HA2 0.312 4.272 3.960 0.000 0.000 0.202 17 G HA3 0.312 4.272 3.960 0.000 0.000 0.202 17 G C -0.969 173.958 174.900 0.044 0.000 1.185 17 G CA -0.840 44.301 45.100 0.068 0.000 0.920 17 G HN 0.555 nan 8.290 nan 0.000 0.550 18 R N -0.450 120.061 120.500 0.018 0.000 2.670 18 R HA 0.742 5.083 4.340 0.000 0.000 0.289 18 R C -0.461 175.840 176.300 0.001 0.000 0.965 18 R CA -0.279 55.827 56.100 0.011 0.000 0.899 18 R CB 1.887 32.190 30.300 0.006 0.000 1.173 18 R HN 0.766 nan 8.270 nan 0.000 0.456 19 A N 4.519 127.341 122.820 0.004 0.000 2.409 19 A HA 0.301 4.621 4.320 0.000 0.000 0.267 19 A C 0.846 178.429 177.584 -0.002 0.000 1.127 19 A CA -0.614 51.422 52.037 -0.000 0.000 0.795 19 A CB -0.330 18.672 19.000 0.004 0.000 1.061 19 A HN 0.896 nan 8.150 nan 0.000 0.502 20 I N 0.255 120.821 120.570 -0.006 0.000 4.327 20 I HA 0.444 4.614 4.170 0.000 0.000 0.331 20 I C 0.798 176.918 176.117 0.005 0.000 1.348 20 I CA 0.220 61.517 61.300 -0.004 0.000 1.152 20 I CB 0.320 38.311 38.000 -0.015 0.000 1.151 20 I HN 0.525 nan 8.210 nan 0.000 0.410 21 G N 1.173 109.975 108.800 0.004 0.000 3.175 21 G HA2 0.754 4.714 3.960 0.000 0.000 0.153 21 G HA3 0.754 4.714 3.960 0.000 0.000 0.153 21 G C -0.533 174.371 174.900 0.007 0.000 1.216 21 G CA -0.197 44.910 45.100 0.011 0.000 0.943 21 G HN 0.305 nan 8.290 nan 0.000 0.611 22 A N -0.683 122.140 122.820 0.004 0.000 2.351 22 A HA 0.589 4.909 4.320 0.000 0.000 0.257 22 A C 0.464 178.048 177.584 0.000 0.000 1.087 22 A CA 0.073 52.111 52.037 0.001 0.000 0.798 22 A CB -0.014 18.984 19.000 -0.003 0.000 1.033 22 A HN 0.466 nan 8.150 nan 0.000 0.488 23 T N 1.073 115.628 114.554 0.001 0.000 2.851 23 T HA 0.576 4.926 4.350 0.000 0.000 0.298 23 T C 0.712 175.413 174.700 0.002 0.000 0.977 23 T CA 1.014 63.115 62.100 0.003 0.000 1.126 23 T CB 0.725 69.595 68.868 0.004 0.000 0.916 23 T HN 1.700 nan 8.240 nan 0.000 0.529 24 G N 1.982 110.785 108.800 0.004 0.000 2.356 24 G HA2 0.404 4.364 3.960 0.000 0.000 0.266 24 G HA3 0.404 4.364 3.960 0.000 0.000 0.266 24 G C -0.979 173.924 174.900 0.005 0.000 1.312 24 G CA -0.200 44.904 45.100 0.005 0.000 0.922 24 G HN 1.087 nan 8.290 nan 0.000 0.480 25 S N -1.064 114.639 115.700 0.006 0.000 2.570 25 S HA 0.988 5.458 4.470 0.000 0.000 0.286 25 S C -0.406 174.196 174.600 0.004 0.000 1.099 25 S CA 0.391 58.594 58.200 0.005 0.000 0.913 25 S CB 1.944 65.151 63.200 0.013 0.000 1.085 25 S HN 2.498 nan 8.310 nan 0.000 0.480 26 A N 1.223 124.039 122.820 -0.007 0.000 2.486 26 A HA 0.806 5.126 4.320 0.000 0.000 0.300 26 A C -1.285 176.276 177.584 -0.038 0.000 1.048 26 A CA -0.768 51.260 52.037 -0.016 0.000 0.696 26 A CB 1.615 20.598 19.000 -0.028 0.000 1.278 26 A HN 1.322 nan 8.150 nan 0.000 0.405 27 V N 0.684 120.569 119.914 -0.048 0.000 2.760 27 V HA 0.952 5.072 4.120 0.000 0.000 0.309 27 V C 0.437 176.326 176.094 -0.342 0.000 1.077 27 V CA 0.244 62.468 62.300 -0.127 0.000 0.910 27 V CB 1.548 33.379 31.823 0.013 0.000 1.008 27 V HN 1.922 nan 8.190 nan 0.000 0.424 28 G N 2.242 110.641 108.800 -0.668 0.000 2.342 28 G HA2 0.455 4.415 3.960 0.000 0.000 0.297 28 G HA3 0.455 4.415 3.960 0.000 0.000 0.297 28 G C -1.652 172.736 174.900 -0.852 0.000 1.313 28 G CA -0.657 43.850 45.100 -0.988 0.000 0.830 28 G HN 0.731 nan 8.290 nan 0.000 0.506 29 E N -0.315 119.557 120.200 -0.546 0.000 2.316 29 E HA 0.451 4.801 4.350 0.000 0.000 0.275 29 E C -0.281 176.228 176.600 -0.150 0.000 1.029 29 E CA -0.411 55.859 56.400 -0.216 0.000 0.871 29 E CB 1.176 30.870 29.700 -0.010 0.000 1.022 29 E HN 0.248 nan 8.360 nan 0.000 0.418 30 V N 5.490 125.334 119.914 -0.116 0.000 2.509 30 V HA 0.304 4.424 4.120 0.000 0.000 0.284 30 V C 0.172 176.215 176.094 -0.084 0.000 1.047 30 V CA -0.404 61.832 62.300 -0.106 0.000 0.952 30 V CB 1.066 32.826 31.823 -0.104 0.000 0.988 30 V HN 0.558 nan 8.190 nan 0.000 0.469 31 V N 2.762 122.601 119.914 -0.126 0.000 3.078 31 V HA 0.827 4.947 4.120 0.000 0.000 0.311 31 V C -0.986 175.025 176.094 -0.140 0.000 1.138 31 V CA -1.015 61.154 62.300 -0.218 0.000 1.007 31 V CB 2.070 33.585 31.823 -0.514 0.000 1.045 31 V HN 0.765 nan 8.190 nan 0.000 0.432 32 F N 1.338 121.194 119.950 -0.157 0.000 2.495 32 F HA 0.757 5.284 4.527 0.000 0.000 0.327 32 F C -0.697 175.106 175.800 0.005 0.000 1.103 32 F CA -1.050 56.894 58.000 -0.094 0.000 0.949 32 F CB 1.632 40.582 39.000 -0.084 0.000 1.142 32 F HN 0.686 nan 8.300 nan 0.000 0.457 33 N N 2.254 121.068 118.700 0.191 0.000 2.372 33 N HA 0.177 4.917 4.740 0.000 0.000 0.285 33 N C 0.304 175.983 175.510 0.282 0.000 1.008 33 N CA -0.091 53.088 53.050 0.215 0.000 0.880 33 N CB 2.073 40.640 38.487 0.133 0.000 1.239 33 N HN 0.920 nan 8.380 nan 0.000 0.484 34 T N -0.739 114.005 114.554 0.317 0.000 3.194 34 T HA 0.112 4.462 4.350 0.000 0.000 0.251 34 T C 0.382 175.202 174.700 0.200 0.000 1.132 34 T CA -0.212 62.048 62.100 0.266 0.000 1.028 34 T CB -0.318 68.717 68.868 0.278 0.000 0.976 34 T HN 0.263 nan 8.240 nan 0.000 0.535 35 S N 2.201 118.013 115.700 0.186 0.000 2.515 35 S HA 0.234 4.704 4.470 0.000 0.000 0.285 35 S C 1.252 175.934 174.600 0.136 0.000 1.265 35 S CA -0.352 57.936 58.200 0.146 0.000 1.079 35 S CB 0.369 63.649 63.200 0.135 0.000 0.877 35 S HN 0.458 nan 8.310 nan 0.000 0.493 36 M N 2.084 121.720 119.600 0.061 0.000 2.394 36 M HA -0.011 4.469 4.480 0.000 0.000 0.264 36 M C 1.012 177.297 176.300 -0.025 0.000 1.073 36 M CA 0.594 55.856 55.300 -0.064 0.000 1.111 36 M CB -0.497 31.896 32.600 -0.345 0.000 1.401 36 M HN 0.689 nan 8.290 nan 0.000 0.448 37 T N -3.271 111.300 114.554 0.028 0.000 2.901 37 T HA 0.683 5.033 4.350 0.000 0.000 0.293 37 T C 0.578 175.286 174.700 0.014 0.000 1.084 37 T CA -0.173 61.948 62.100 0.034 0.000 1.008 37 T CB 1.999 70.852 68.868 -0.026 0.000 1.170 37 T HN 0.355 nan 8.240 nan 0.000 0.509 38 G N 0.628 109.362 108.800 -0.111 0.000 2.142 38 G HA2 -0.286 3.674 3.960 0.000 0.000 0.225 38 G HA3 -0.286 3.674 3.960 0.000 0.000 0.225 38 G C 0.360 175.168 174.900 -0.152 0.000 1.015 38 G CA 0.619 45.614 45.100 -0.174 0.000 0.716 38 G HN 1.323 nan 8.290 nan 0.000 0.508 39 Y N -1.583 118.704 120.300 -0.022 0.000 2.181 39 Y HA -0.077 4.473 4.550 0.000 0.000 0.288 39 Y C 2.490 178.360 175.900 -0.050 0.000 1.146 39 Y CA 1.909 59.990 58.100 -0.031 0.000 1.164 39 Y CB -0.661 37.786 38.460 -0.021 0.000 0.982 39 Y HN 0.431 nan 8.280 nan 0.000 0.515 40 Q N 0.750 120.350 119.800 -0.334 0.000 2.030 40 Q HA -0.257 4.083 4.340 0.000 0.000 0.204 40 Q C 1.928 177.879 176.000 -0.082 0.000 0.986 40 Q CA 2.332 58.022 55.803 -0.189 0.000 0.843 40 Q CB -0.075 28.436 28.738 -0.379 0.000 0.904 40 Q HN 0.649 nan 8.270 nan 0.000 0.420 41 E N 0.424 120.555 120.200 -0.115 0.000 2.130 41 E HA -0.195 4.156 4.350 0.000 0.000 0.196 41 E C 1.861 178.492 176.600 0.050 0.000 0.998 41 E CA 1.451 57.831 56.400 -0.033 0.000 0.806 41 E CB -0.145 29.524 29.700 -0.053 0.000 0.738 41 E HN 0.423 nan 8.360 nan 0.000 0.459 42 I N 0.193 120.793 120.570 0.051 0.000 2.202 42 I HA -0.270 3.900 4.170 0.000 0.000 0.242 42 I C 2.101 178.277 176.117 0.099 0.000 1.091 42 I CA 0.898 62.266 61.300 0.114 0.000 1.368 42 I CB -0.149 37.869 38.000 0.030 0.000 1.058 42 I HN 0.108 nan 8.210 nan 0.000 0.410 43 L N 0.205 121.458 121.223 0.050 0.000 2.042 43 L HA -0.231 4.109 4.340 0.000 0.000 0.210 43 L C 2.469 179.429 176.870 0.150 0.000 1.076 43 L CA 2.077 56.955 54.840 0.063 0.000 0.749 43 L CB -0.930 41.184 42.059 0.091 0.000 0.893 43 L HN 0.424 nan 8.230 nan 0.000 0.432 44 T N -4.145 110.504 114.554 0.159 0.000 3.148 44 T HA -0.021 4.329 4.350 0.000 0.000 0.253 44 T C 0.450 175.333 174.700 0.305 0.000 1.134 44 T CA -0.282 61.948 62.100 0.217 0.000 1.051 44 T CB -0.426 68.530 68.868 0.146 0.000 0.959 44 T HN 0.106 nan 8.240 nan 0.000 0.525 45 D N 2.504 123.076 120.400 0.286 0.000 2.348 45 D HA 0.201 4.841 4.640 0.000 0.000 0.253 45 D C -1.617 174.766 176.300 0.138 0.000 1.161 45 D CA -2.683 51.437 54.000 0.199 0.000 0.876 45 D CB 1.718 42.626 40.800 0.180 0.000 1.160 45 D HN -0.027 nan 8.370 nan 0.000 0.459 46 P HA -0.092 nan 4.420 nan 0.000 0.219 46 P C 1.225 178.423 177.300 -0.171 0.000 1.146 46 P CA 0.698 63.497 63.100 -0.502 0.000 0.808 46 P CB 0.216 31.562 31.700 -0.590 0.000 0.779 47 S N -1.619 114.005 115.700 -0.127 0.000 2.440 47 S HA -0.163 4.307 4.470 0.000 0.000 0.238 47 S C 1.180 175.666 174.600 -0.190 0.000 1.010 47 S CA 1.041 59.143 58.200 -0.163 0.000 0.972 47 S CB -1.026 62.034 63.200 -0.234 0.000 0.774 47 S HN 0.244 nan 8.310 nan 0.000 0.501 48 Y N 1.455 121.804 120.300 0.081 0.000 2.529 48 Y HA 0.294 4.844 4.550 0.000 0.000 0.290 48 Y C 1.349 177.314 175.900 0.109 0.000 1.177 48 Y CA -0.563 57.592 58.100 0.091 0.000 1.305 48 Y CB -0.449 38.058 38.460 0.078 0.000 1.047 48 Y HN 0.028 nan 8.280 nan 0.000 0.522 49 S N 1.541 117.378 115.700 0.228 0.000 2.626 49 S HA -0.054 4.417 4.470 0.000 0.000 0.303 49 S C 0.904 175.622 174.600 0.196 0.000 1.256 49 S CA 0.077 58.410 58.200 0.222 0.000 1.069 49 S CB -0.019 63.288 63.200 0.180 0.000 0.807 49 S HN 0.555 nan 8.310 nan 0.000 0.500 50 R N 1.184 121.792 120.500 0.180 0.000 3.878 50 R HA -0.145 4.195 4.340 0.000 0.000 0.330 50 R C -0.502 175.836 176.300 0.064 0.000 1.186 50 R CA 0.948 57.145 56.100 0.163 0.000 0.885 50 R CB -2.045 28.433 30.300 0.297 0.000 1.377 50 R HN 0.778 nan 8.270 nan 0.000 0.523 51 Q N 0.079 119.928 119.800 0.082 0.000 2.342 51 Q HA 0.569 4.909 4.340 0.000 0.000 0.267 51 Q C -0.109 175.876 176.000 -0.025 0.000 1.038 51 Q CA -0.778 55.044 55.803 0.031 0.000 0.832 51 Q CB 2.065 30.897 28.738 0.158 0.000 1.323 51 Q HN 0.132 nan 8.270 nan 0.000 0.448 52 I N 2.780 123.293 120.570 -0.095 0.000 2.287 52 I HA 0.178 4.348 4.170 0.000 0.000 0.290 52 I C -0.557 175.479 176.117 -0.135 0.000 1.069 52 I CA -0.593 60.638 61.300 -0.117 0.000 1.237 52 I CB 0.982 38.898 38.000 -0.140 0.000 1.418 52 I HN 0.256 nan 8.210 nan 0.000 0.481 53 V N 5.835 125.649 119.914 -0.166 0.000 2.488 53 V HA 0.168 4.288 4.120 0.000 0.000 0.277 53 V C 0.550 176.540 176.094 -0.174 0.000 1.046 53 V CA -0.074 62.089 62.300 -0.230 0.000 0.986 53 V CB 1.111 32.692 31.823 -0.404 0.000 0.989 53 V HN 0.645 nan 8.190 nan 0.000 0.475 54 T N 7.099 121.571 114.554 -0.138 0.000 2.771 54 T HA 0.602 4.952 4.350 0.000 0.000 0.281 54 T C -0.273 174.402 174.700 -0.043 0.000 0.982 54 T CA -0.278 61.761 62.100 -0.103 0.000 0.978 54 T CB 0.724 69.541 68.868 -0.086 0.000 0.930 54 T HN 0.367 nan 8.240 nan 0.000 0.447 55 L N 3.268 124.462 121.223 -0.050 0.000 2.296 55 L HA 0.353 4.693 4.340 0.000 0.000 0.286 55 L C 1.996 178.865 176.870 -0.001 0.000 1.023 55 L CA -0.754 54.091 54.840 0.008 0.000 0.812 55 L CB 1.520 43.587 42.059 0.013 0.000 1.223 55 L HN 0.813 nan 8.230 nan 0.000 0.421 56 T N -0.578 114.011 114.554 0.058 0.000 2.904 56 T HA -0.170 4.180 4.350 0.000 0.000 0.267 56 T C 0.679 175.387 174.700 0.013 0.000 1.059 56 T CA 0.575 62.679 62.100 0.007 0.000 1.137 56 T CB -0.236 68.650 68.868 0.031 0.000 0.879 56 T HN 0.337 nan 8.240 nan 0.000 0.467 57 Y N 5.513 125.809 120.300 -0.008 0.000 2.605 57 Y HA 0.237 4.787 4.550 0.000 0.000 0.336 57 Y C -1.349 174.515 175.900 -0.060 0.000 1.111 57 Y CA -3.177 54.917 58.100 -0.011 0.000 1.422 57 Y CB 0.765 39.247 38.460 0.036 0.000 1.193 57 Y HN 0.015 nan 8.280 nan 0.000 0.526 58 P HA -0.241 nan 4.420 nan 0.000 0.216 58 P C -0.252 176.579 177.300 -0.782 0.000 1.154 58 P CA 1.713 64.341 63.100 -0.787 0.000 0.865 58 P CB 0.070 31.316 31.700 -0.756 0.000 0.789 59 H N 0.132 118.740 119.070 -0.770 0.000 2.690 59 H HA 0.277 4.833 4.556 0.000 0.000 0.289 59 H C 0.203 175.454 175.328 -0.129 0.000 1.089 59 H CA -0.404 55.470 56.048 -0.289 0.000 1.299 59 H CB 0.468 30.169 29.762 -0.101 0.000 1.405 59 H HN 0.053 nan 8.280 nan 0.000 0.463 60 I N 1.498 122.001 120.570 -0.111 0.000 2.389 60 I HA 0.233 4.403 4.170 0.000 0.000 0.288 60 I C 1.191 177.024 176.117 -0.474 0.000 0.999 60 I CA -0.176 60.940 61.300 -0.307 0.000 1.129 60 I CB 1.400 39.203 38.000 -0.328 0.000 1.288 60 I HN 0.900 nan 8.210 nan 0.000 0.444 61 G N 5.100 113.430 108.800 -0.783 0.000 2.159 61 G HA2 -0.229 3.731 3.960 0.000 0.000 0.170 61 G HA3 -0.229 3.731 3.960 0.000 0.000 0.170 61 G C 0.737 175.621 174.900 -0.026 0.000 1.007 61 G CA -0.262 44.561 45.100 -0.462 0.000 0.672 61 G HN 0.498 nan 8.290 nan 0.000 0.507 62 N N 0.187 118.923 118.700 0.059 0.000 2.205 62 N HA -0.092 4.648 4.740 0.000 0.000 0.186 62 N C 2.294 177.870 175.510 0.110 0.000 1.015 62 N CA 2.077 55.184 53.050 0.095 0.000 0.862 62 N CB -0.129 38.431 38.487 0.122 0.000 0.986 62 N HN 1.146 nan 8.380 nan 0.000 0.429 63 V N -3.670 116.354 119.914 0.184 0.000 3.271 63 V HA 0.549 4.669 4.120 0.000 0.000 0.327 63 V C 1.167 177.297 176.094 0.060 0.000 1.389 63 V CA 0.072 62.424 62.300 0.087 0.000 1.156 63 V CB -0.315 31.522 31.823 0.022 0.000 1.103 63 V HN 0.286 nan 8.190 nan 0.000 0.453 64 G N 1.723 110.591 108.800 0.114 0.000 2.574 64 G HA2 -0.179 3.781 3.960 0.000 0.000 0.286 64 G HA3 -0.179 3.781 3.960 0.000 0.000 0.286 64 G C 0.227 175.120 174.900 -0.012 0.000 1.212 64 G CA 1.202 46.333 45.100 0.051 0.000 0.979 64 G HN 1.943 nan 8.290 nan 0.000 0.557 65 T N -2.195 112.284 114.554 -0.126 0.000 2.843 65 T HA 0.696 5.046 4.350 0.000 0.000 0.302 65 T C -0.730 173.846 174.700 -0.206 0.000 1.232 65 T CA 0.223 62.156 62.100 -0.278 0.000 1.009 65 T CB 2.097 70.595 68.868 -0.616 0.000 1.254 65 T HN 2.295 nan 8.240 nan 0.000 0.504 66 N N -1.006 117.564 118.700 -0.217 0.000 2.710 66 N HA 0.400 5.141 4.740 0.000 0.000 0.257 66 N C -0.434 175.026 175.510 -0.084 0.000 1.327 66 N CA -0.872 52.105 53.050 -0.121 0.000 0.861 66 N CB 0.830 39.236 38.487 -0.135 0.000 1.532 66 N HN 0.361 nan 8.380 nan 0.000 0.499 67 D N 0.145 120.540 120.400 -0.008 0.000 2.219 67 D HA -0.071 4.569 4.640 0.000 0.000 0.205 67 D C 1.679 177.985 176.300 0.009 0.000 0.970 67 D CA 1.529 55.549 54.000 0.034 0.000 0.851 67 D CB -0.403 40.437 40.800 0.068 0.000 0.943 67 D HN 0.686 nan 8.370 nan 0.000 0.488 68 A N 0.766 123.565 122.820 -0.034 0.000 2.121 68 A HA -0.124 4.196 4.320 0.000 0.000 0.218 68 A C 1.209 178.704 177.584 -0.149 0.000 1.154 68 A CA 1.024 53.022 52.037 -0.065 0.000 0.679 68 A CB -0.007 18.924 19.000 -0.114 0.000 0.795 68 A HN -0.033 nan 8.150 nan 0.000 0.458 69 D N 0.449 120.745 120.400 -0.174 0.000 2.325 69 D HA 0.104 4.744 4.640 0.000 0.000 0.225 69 D C -0.223 176.013 176.300 -0.108 0.000 1.096 69 D CA 0.156 54.036 54.000 -0.200 0.000 0.844 69 D CB 0.103 40.728 40.800 -0.291 0.000 0.925 69 D HN 0.559 nan 8.370 nan 0.000 0.513 70 E N 1.004 121.189 120.200 -0.025 0.000 2.130 70 E HA 0.095 4.445 4.350 0.000 0.000 0.284 70 E C 0.607 177.250 176.600 0.072 0.000 1.018 70 E CA -0.222 56.206 56.400 0.047 0.000 0.817 70 E CB 1.339 31.103 29.700 0.106 0.000 1.078 70 E HN -0.087 nan 8.360 nan 0.000 0.396 71 E N 1.244 121.490 120.200 0.078 0.000 2.502 71 E HA -0.003 4.347 4.350 0.000 0.000 0.194 71 E C 0.185 176.856 176.600 0.119 0.000 1.062 71 E CA 0.232 56.684 56.400 0.087 0.000 0.867 71 E CB 0.276 30.020 29.700 0.073 0.000 0.888 71 E HN 0.488 nan 8.360 nan 0.000 0.510 72 S N -2.170 113.625 115.700 0.160 0.000 2.636 72 S HA 0.134 4.604 4.470 0.000 0.000 0.266 72 S C 0.818 175.537 174.600 0.198 0.000 1.147 72 S CA -0.003 58.318 58.200 0.201 0.000 0.815 72 S CB 0.774 64.146 63.200 0.287 0.000 1.119 72 S HN -0.076 nan 8.310 nan 0.000 0.470 73 S N 0.469 116.290 115.700 0.201 0.000 2.442 73 S HA 0.081 4.551 4.470 0.000 0.000 0.236 73 S C 0.615 175.297 174.600 0.137 0.000 1.007 73 S CA 0.950 59.242 58.200 0.154 0.000 0.965 73 S CB -0.909 62.365 63.200 0.124 0.000 0.773 73 S HN 0.906 nan 8.310 nan 0.000 0.504 74 Q N -0.746 119.111 119.800 0.093 0.000 2.626 74 Q HA 0.653 4.993 4.340 0.000 0.000 0.300 74 Q C -1.670 174.250 176.000 -0.133 0.000 0.988 74 Q CA -1.146 54.653 55.803 -0.008 0.000 0.761 74 Q CB 1.619 30.269 28.738 -0.146 0.000 1.494 74 Q HN -0.043 nan 8.270 nan 0.000 0.439 75 V N 2.220 122.028 119.914 -0.177 0.000 2.439 75 V HA 0.036 4.156 4.120 0.000 0.000 0.271 75 V C 0.478 176.467 176.094 -0.174 0.000 1.040 75 V CA 0.102 62.318 62.300 -0.141 0.000 1.002 75 V CB 0.168 31.863 31.823 -0.213 0.000 1.000 75 V HN 0.736 nan 8.190 nan 0.000 0.477 76 H N 3.045 122.170 119.070 0.092 0.000 2.592 76 H HA 0.287 4.843 4.556 0.000 0.000 0.265 76 H C 1.203 176.603 175.328 0.120 0.000 0.955 76 H CA 0.561 56.678 56.048 0.116 0.000 1.175 76 H CB 0.622 30.469 29.762 0.141 0.000 1.433 76 H HN 0.681 nan 8.280 nan 0.000 0.537 77 A N 1.334 124.260 122.820 0.177 0.000 2.440 77 A HA 0.021 4.341 4.320 0.000 0.000 0.251 77 A C 1.430 179.046 177.584 0.054 0.000 1.089 77 A CA -0.209 51.890 52.037 0.103 0.000 0.779 77 A CB 0.778 19.770 19.000 -0.012 0.000 1.022 77 A HN 0.162 nan 8.150 nan 0.000 0.492 78 Q N 1.118 120.942 119.800 0.041 0.000 2.123 78 Q HA 0.178 4.518 4.340 0.000 0.000 0.199 78 Q C 0.766 176.758 176.000 -0.014 0.000 0.966 78 Q CA 1.772 57.584 55.803 0.016 0.000 0.845 78 Q CB -0.034 28.699 28.738 -0.009 0.000 0.907 78 Q HN 1.037 nan 8.270 nan 0.000 0.439 79 G N -1.219 107.559 108.800 -0.037 0.000 2.649 79 G HA2 0.518 4.478 3.960 0.000 0.000 0.290 79 G HA3 0.518 4.478 3.960 0.000 0.000 0.290 79 G C -2.233 172.623 174.900 -0.073 0.000 1.426 79 G CA -0.563 44.506 45.100 -0.052 0.000 0.794 79 G HN 0.113 nan 8.290 nan 0.000 0.483 80 L N 0.336 121.515 121.223 -0.073 0.000 2.438 80 L HA 0.785 5.125 4.340 0.000 0.000 0.270 80 L C -1.226 175.585 176.870 -0.098 0.000 0.972 80 L CA -0.662 54.125 54.840 -0.089 0.000 0.831 80 L CB 2.265 44.286 42.059 -0.064 0.000 1.273 80 L HN 0.409 nan 8.230 nan 0.000 0.405 81 V N 6.576 126.418 119.914 -0.121 0.000 2.378 81 V HA 0.590 4.710 4.120 0.000 0.000 0.288 81 V C -0.004 176.008 176.094 -0.138 0.000 1.016 81 V CA -0.365 61.853 62.300 -0.137 0.000 0.840 81 V CB 1.301 33.016 31.823 -0.180 0.000 0.994 81 V HN 0.760 nan 8.190 nan 0.000 0.431 82 I N 1.926 122.417 120.570 -0.131 0.000 3.145 82 I HA 0.715 4.885 4.170 0.000 0.000 0.313 82 I C 0.715 176.744 176.117 -0.148 0.000 1.122 82 I CA -1.053 60.161 61.300 -0.144 0.000 0.987 82 I CB 2.474 40.385 38.000 -0.148 0.000 1.236 82 I HN 0.423 nan 8.210 nan 0.000 0.453 83 R N 1.549 121.939 120.500 -0.183 0.000 2.090 83 R HA 0.216 4.556 4.340 0.000 0.000 0.219 83 R C -0.433 175.759 176.300 -0.179 0.000 1.100 83 R CA 1.443 57.433 56.100 -0.183 0.000 0.991 83 R CB -0.058 30.098 30.300 -0.241 0.000 0.893 83 R HN 0.890 nan 8.270 nan 0.000 0.443 84 D N -0.852 119.416 120.400 -0.220 0.000 2.964 84 D HA 0.242 4.882 4.640 0.000 0.000 0.234 84 D C -1.942 174.308 176.300 -0.083 0.000 1.223 84 D CA -0.628 53.277 54.000 -0.158 0.000 0.889 84 D CB 1.298 41.957 40.800 -0.235 0.000 1.609 84 D HN 0.046 nan 8.370 nan 0.000 0.523 85 L N 5.542 126.741 121.223 -0.040 0.000 2.264 85 L HA 0.582 4.922 4.340 0.000 0.000 0.287 85 L C -2.296 174.582 176.870 0.012 0.000 1.039 85 L CA -1.613 53.207 54.840 -0.033 0.000 0.829 85 L CB 0.791 42.826 42.059 -0.040 0.000 1.211 85 L HN 0.272 nan 8.230 nan 0.000 0.427 86 P HA -0.066 nan 4.420 nan 0.000 0.267 86 P C 0.772 178.075 177.300 0.004 0.000 1.200 86 P CA -0.350 62.764 63.100 0.024 0.000 0.772 86 P CB 0.738 32.435 31.700 -0.005 0.000 0.855 87 L N 1.799 123.023 121.223 0.002 0.000 2.127 87 L HA -0.045 4.295 4.340 0.000 0.000 0.211 87 L C 1.368 178.240 176.870 0.003 0.000 1.089 87 L CA 1.609 56.450 54.840 0.002 0.000 0.757 87 L CB -1.144 40.915 42.059 -0.000 0.000 0.899 87 L HN 0.519 nan 8.230 nan 0.000 0.434 88 I N -5.412 115.158 120.570 -0.000 0.000 3.102 88 I HA 0.695 4.865 4.170 0.000 0.000 0.310 88 I C -0.661 175.461 176.117 0.010 0.000 1.246 88 I CA -1.170 60.135 61.300 0.007 0.000 0.979 88 I CB 1.974 39.979 38.000 0.009 0.000 1.267 88 I HN -0.251 nan 8.210 nan 0.000 0.451 89 A N 2.109 124.940 122.820 0.019 0.000 2.290 89 A HA 0.704 5.024 4.320 0.000 0.000 0.310 89 A C -0.200 177.401 177.584 0.028 0.000 1.202 89 A CA -0.445 51.608 52.037 0.027 0.000 0.837 89 A CB 1.025 20.043 19.000 0.029 0.000 1.139 89 A HN 0.669 nan 8.150 nan 0.000 0.509 90 S N 2.863 118.584 115.700 0.035 0.000 2.252 90 S HA 0.446 4.916 4.470 0.000 0.000 0.187 90 S C -0.814 173.822 174.600 0.059 0.000 1.587 90 S CA -0.671 57.555 58.200 0.043 0.000 1.215 90 S CB -0.536 62.686 63.200 0.037 0.000 1.085 90 S HN 0.810 nan 8.310 nan 0.000 0.466 91 N N 2.425 121.159 118.700 0.057 0.000 2.516 91 N HA 0.127 4.867 4.740 0.000 0.000 0.268 91 N C 0.333 175.873 175.510 0.050 0.000 1.096 91 N CA -0.501 52.588 53.050 0.064 0.000 0.954 91 N CB 0.883 39.353 38.487 -0.029 0.000 1.676 91 N HN 0.376 nan 8.380 nan 0.000 0.490 92 F N 2.992 122.962 119.950 0.032 0.000 2.408 92 F HA 0.185 4.712 4.527 0.000 0.000 0.300 92 F C 1.474 177.300 175.800 0.043 0.000 1.090 92 F CA 0.692 58.715 58.000 0.038 0.000 1.427 92 F CB -0.127 38.899 39.000 0.043 0.000 1.070 92 F HN 0.370 nan 8.300 nan 0.000 0.549 93 R N 0.457 120.426 120.500 -0.884 0.000 2.300 93 R HA 0.033 4.373 4.340 0.000 0.000 0.199 93 R C 0.179 176.313 176.300 -0.277 0.000 0.920 93 R CA 0.145 55.862 56.100 -0.637 0.000 1.046 93 R CB -0.562 29.322 30.300 -0.693 0.000 0.984 93 R HN 0.273 nan 8.270 nan 0.000 0.493 94 N N 1.172 119.757 118.700 -0.191 0.000 2.475 94 N HA -0.051 4.689 4.740 0.000 0.000 0.267 94 N C 0.779 176.259 175.510 -0.050 0.000 1.169 94 N CA 0.380 53.368 53.050 -0.102 0.000 0.947 94 N CB 1.131 39.585 38.487 -0.055 0.000 1.061 94 N HN 0.030 nan 8.380 nan 0.000 0.466 95 T N 0.167 114.696 114.554 -0.040 0.000 2.971 95 T HA 0.216 4.566 4.350 0.000 0.000 0.252 95 T C 0.182 174.899 174.700 0.028 0.000 1.022 95 T CA -0.257 61.844 62.100 0.002 0.000 0.980 95 T CB -0.051 68.826 68.868 0.014 0.000 1.044 95 T HN 0.607 nan 8.240 nan 0.000 0.501 96 E N 1.841 122.052 120.200 0.018 0.000 2.451 96 E HA 0.158 4.508 4.350 0.000 0.000 0.295 96 E C -1.604 175.023 176.600 0.044 0.000 0.966 96 E CA -0.748 55.688 56.400 0.059 0.000 0.808 96 E CB 1.403 31.186 29.700 0.137 0.000 1.242 96 E HN 0.430 nan 8.360 nan 0.000 0.412 97 D N 3.772 124.206 120.400 0.057 0.000 2.419 97 D HA -0.089 4.551 4.640 0.000 0.000 0.236 97 D C 1.096 177.444 176.300 0.081 0.000 1.165 97 D CA -0.345 53.686 54.000 0.051 0.000 0.882 97 D CB 1.256 42.082 40.800 0.044 0.000 1.201 97 D HN 0.401 nan 8.370 nan 0.000 0.443 98 L N 2.358 123.615 121.223 0.058 0.000 2.042 98 L HA -0.201 4.140 4.340 0.000 0.000 0.210 98 L C 2.619 179.567 176.870 0.130 0.000 1.076 98 L CA 1.864 56.754 54.840 0.083 0.000 0.749 98 L CB -1.081 40.969 42.059 -0.014 0.000 0.893 98 L HN 0.638 nan 8.230 nan 0.000 0.432 99 S N -1.348 114.398 115.700 0.076 0.000 2.353 99 S HA -0.203 4.267 4.470 0.000 0.000 0.222 99 S C 2.087 176.745 174.600 0.097 0.000 1.035 99 S CA 1.690 59.931 58.200 0.068 0.000 1.025 99 S CB -0.352 62.871 63.200 0.038 0.000 0.902 99 S HN 0.665 nan 8.310 nan 0.000 0.440 100 S N -0.020 115.744 115.700 0.107 0.000 2.383 100 S HA -0.125 4.345 4.470 0.000 0.000 0.229 100 S C 1.589 176.289 174.600 0.166 0.000 1.030 100 S CA 1.462 59.729 58.200 0.111 0.000 1.002 100 S CB -0.630 62.631 63.200 0.101 0.000 0.829 100 S HN 0.718 nan 8.310 nan 0.000 0.467 101 Y N 2.139 122.482 120.300 0.072 0.000 2.200 101 Y HA -0.030 4.520 4.550 0.000 0.000 0.290 101 Y C 1.879 177.874 175.900 0.157 0.000 1.137 101 Y CA 1.090 59.264 58.100 0.123 0.000 1.163 101 Y CB -0.393 38.118 38.460 0.085 0.000 0.988 101 Y HN 0.133 nan 8.280 nan 0.000 0.518 102 L N -0.068 121.263 121.223 0.180 0.000 2.046 102 L HA -0.233 4.107 4.340 0.000 0.000 0.208 102 L C 2.472 179.355 176.870 0.022 0.000 1.077 102 L CA 1.634 56.514 54.840 0.068 0.000 0.747 102 L CB -0.474 41.636 42.059 0.086 0.000 0.896 102 L HN 0.123 nan 8.230 nan 0.000 0.432 103 K N -0.191 120.228 120.400 0.032 0.000 2.097 103 K HA -0.201 4.119 4.320 0.000 0.000 0.205 103 K C 2.224 178.810 176.600 -0.024 0.000 1.050 103 K CA 1.144 57.436 56.287 0.008 0.000 0.938 103 K CB -0.106 32.405 32.500 0.018 0.000 0.718 103 K HN 0.200 nan 8.250 nan 0.000 0.442 104 R N 0.468 120.948 120.500 -0.032 0.000 2.091 104 R HA -0.150 4.190 4.340 0.000 0.000 0.238 104 R C 1.320 177.478 176.300 -0.236 0.000 1.136 104 R CA 1.570 57.602 56.100 -0.113 0.000 0.959 104 R CB -0.162 30.088 30.300 -0.084 0.000 0.856 104 R HN 0.360 nan 8.270 nan 0.000 0.437 105 H N 0.261 119.185 119.070 -0.244 0.000 2.526 105 H HA 0.107 4.663 4.556 0.000 0.000 0.274 105 H C -0.086 175.159 175.328 -0.137 0.000 0.999 105 H CA -0.040 55.872 56.048 -0.228 0.000 1.157 105 H CB 0.016 29.573 29.762 -0.340 0.000 1.407 105 H HN 0.371 nan 8.280 nan 0.000 0.568 106 N N 1.356 120.042 118.700 -0.024 0.000 2.714 106 N HA -0.167 4.573 4.740 0.000 0.000 0.253 106 N C -0.763 174.745 175.510 -0.002 0.000 1.024 106 N CA 0.232 53.272 53.050 -0.018 0.000 0.726 106 N CB -0.769 37.700 38.487 -0.029 0.000 0.908 106 N HN 0.285 nan 8.380 nan 0.000 0.542 107 I N 1.149 121.722 120.570 0.004 0.000 2.359 107 I HA 0.262 4.432 4.170 0.000 0.000 0.294 107 I C 0.952 177.068 176.117 -0.001 0.000 0.987 107 I CA -0.642 60.659 61.300 0.002 0.000 1.225 107 I CB 1.623 39.624 38.000 0.003 0.000 1.366 107 I HN -0.238 nan 8.210 nan 0.000 0.466 108 V N 5.575 125.485 119.914 -0.007 0.000 2.488 108 V HA 0.613 4.733 4.120 0.000 0.000 0.277 108 V C 0.534 176.616 176.094 -0.020 0.000 1.046 108 V CA -0.287 62.006 62.300 -0.011 0.000 0.986 108 V CB 0.900 32.716 31.823 -0.011 0.000 0.989 108 V HN 0.926 nan 8.190 nan 0.000 0.475 109 A N 5.963 128.771 122.820 -0.020 0.000 2.515 109 A HA 0.888 5.208 4.320 0.000 0.000 0.298 109 A C -1.068 176.496 177.584 -0.033 0.000 1.059 109 A CA -0.544 51.474 52.037 -0.031 0.000 0.698 109 A CB 1.660 20.646 19.000 -0.023 0.000 1.289 109 A HN 0.832 nan 8.150 nan 0.000 0.404 110 I N 0.957 121.498 120.570 -0.048 0.000 2.689 110 I HA 0.814 4.984 4.170 0.000 0.000 0.299 110 I C -0.138 175.944 176.117 -0.057 0.000 1.059 110 I CA -0.677 60.597 61.300 -0.043 0.000 1.055 110 I CB 1.975 39.950 38.000 -0.042 0.000 1.243 110 I HN 0.949 nan 8.210 nan 0.000 0.425 111 A N 3.830 126.622 122.820 -0.046 0.000 2.437 111 A HA 0.689 5.009 4.320 0.000 0.000 0.292 111 A C -0.620 176.939 177.584 -0.042 0.000 1.173 111 A CA -0.185 51.816 52.037 -0.059 0.000 0.785 111 A CB 0.958 19.924 19.000 -0.056 0.000 1.351 111 A HN 0.832 nan 8.150 nan 0.000 0.431 112 D N -1.751 118.618 120.400 -0.053 0.000 3.017 112 D HA -0.161 4.479 4.640 0.000 0.000 0.220 112 D C -0.191 176.103 176.300 -0.009 0.000 1.141 112 D CA 1.708 55.689 54.000 -0.032 0.000 0.848 112 D CB -2.194 38.599 40.800 -0.012 0.000 1.102 112 D HN 0.927 nan 8.370 nan 0.000 0.427 113 I N -3.360 117.196 120.570 -0.022 0.000 2.797 113 I HA 0.515 4.685 4.170 0.000 0.000 0.307 113 I C 0.217 176.340 176.117 0.009 0.000 1.033 113 I CA -0.939 60.381 61.300 0.033 0.000 1.071 113 I CB 1.360 39.398 38.000 0.065 0.000 1.255 113 I HN -0.287 nan 8.210 nan 0.000 0.445 114 D N 2.936 123.392 120.400 0.093 0.000 2.541 114 D HA 0.002 4.643 4.640 0.000 0.000 0.231 114 D C 1.349 177.646 176.300 -0.005 0.000 1.163 114 D CA 0.601 54.635 54.000 0.055 0.000 1.077 114 D CB 0.296 41.158 40.800 0.105 0.000 1.110 114 D HN 0.832 nan 8.370 nan 0.000 0.499 115 T N 0.472 114.964 114.554 -0.104 0.000 2.881 115 T HA -0.235 4.115 4.350 0.000 0.000 0.270 115 T C 1.826 176.421 174.700 -0.175 0.000 1.068 115 T CA 0.888 62.882 62.100 -0.178 0.000 1.131 115 T CB -0.007 68.754 68.868 -0.177 0.000 0.871 115 T HN 0.351 nan 8.240 nan 0.000 0.479 116 R N 1.296 121.715 120.500 -0.135 0.000 2.153 116 R HA 0.131 4.471 4.340 0.000 0.000 0.218 116 R C 2.529 178.752 176.300 -0.128 0.000 1.072 116 R CA 1.010 57.017 56.100 -0.156 0.000 0.990 116 R CB -0.209 30.018 30.300 -0.122 0.000 0.889 116 R HN 0.474 nan 8.270 nan 0.000 0.452 117 K N 0.409 120.785 120.400 -0.039 0.000 2.057 117 K HA -0.148 4.172 4.320 0.000 0.000 0.206 117 K C 1.969 178.595 176.600 0.042 0.000 1.050 117 K CA 1.237 57.544 56.287 0.033 0.000 0.935 117 K CB -0.131 32.459 32.500 0.151 0.000 0.715 117 K HN 0.197 nan 8.250 nan 0.000 0.439 118 L N 1.495 122.709 121.223 -0.016 0.000 2.017 118 L HA -0.157 4.183 4.340 0.000 0.000 0.208 118 L C 2.042 178.799 176.870 -0.189 0.000 1.073 118 L CA 2.070 56.804 54.840 -0.177 0.000 0.745 118 L CB -0.908 40.804 42.059 -0.578 0.000 0.894 118 L HN 0.182 nan 8.230 nan 0.000 0.432 119 T N -0.282 114.093 114.554 -0.298 0.000 2.684 119 T HA -0.204 4.146 4.350 0.000 0.000 0.267 119 T C 1.961 176.353 174.700 -0.512 0.000 1.036 119 T CA 1.846 63.603 62.100 -0.570 0.000 1.148 119 T CB -0.237 68.161 68.868 -0.785 0.000 0.863 119 T HN 0.377 nan 8.240 nan 0.000 0.436 120 R N 0.255 120.557 120.500 -0.331 0.000 2.115 120 R HA 0.034 4.374 4.340 0.000 0.000 0.230 120 R C 2.340 178.540 176.300 -0.167 0.000 1.111 120 R CA 0.723 56.672 56.100 -0.251 0.000 0.976 120 R CB -0.496 29.705 30.300 -0.166 0.000 0.870 120 R HN 0.224 nan 8.270 nan 0.000 0.445 121 L N 1.184 122.348 121.223 -0.098 0.000 2.017 121 L HA -0.120 4.220 4.340 0.000 0.000 0.208 121 L C 1.905 178.754 176.870 -0.034 0.000 1.073 121 L CA 1.649 56.471 54.840 -0.029 0.000 0.745 121 L CB -0.470 41.618 42.059 0.049 0.000 0.894 121 L HN 0.113 nan 8.230 nan 0.000 0.432 122 L N -0.627 120.570 121.223 -0.045 0.000 2.042 122 L HA -0.208 4.133 4.340 0.000 0.000 0.210 122 L C 2.849 179.668 176.870 -0.084 0.000 1.076 122 L CA 1.510 56.360 54.840 0.016 0.000 0.749 122 L CB -0.694 41.462 42.059 0.161 0.000 0.893 122 L HN 0.333 nan 8.230 nan 0.000 0.432 123 R N 0.142 120.449 120.500 -0.322 0.000 2.066 123 R HA -0.138 4.202 4.340 0.000 0.000 0.232 123 R C 2.075 178.267 176.300 -0.179 0.000 1.131 123 R CA 1.362 57.044 56.100 -0.695 0.000 0.955 123 R CB -0.018 29.902 30.300 -0.633 0.000 0.851 123 R HN 0.319 nan 8.270 nan 0.000 0.432 124 E N 0.425 120.569 120.200 -0.093 0.000 2.112 124 E HA -0.081 4.269 4.350 0.000 0.000 0.190 124 E C 1.638 178.264 176.600 0.044 0.000 0.979 124 E CA 1.067 57.465 56.400 -0.002 0.000 0.814 124 E CB 0.142 29.830 29.700 -0.019 0.000 0.762 124 E HN 0.325 nan 8.360 nan 0.000 0.460 125 K N -0.515 119.909 120.400 0.040 0.000 2.354 125 K HA 0.214 4.534 4.320 0.000 0.000 0.194 125 K C 0.569 177.221 176.600 0.088 0.000 1.045 125 K CA 0.501 56.822 56.287 0.056 0.000 1.026 125 K CB 1.221 33.745 32.500 0.040 0.000 0.866 125 K HN 0.142 nan 8.250 nan 0.000 0.530 126 G N 1.257 110.132 108.800 0.124 0.000 2.661 126 G HA2 -0.092 3.868 3.960 0.000 0.000 0.685 126 G HA3 -0.092 3.868 3.960 0.000 0.000 0.685 126 G C -0.495 174.484 174.900 0.132 0.000 1.298 126 G CA -0.726 44.481 45.100 0.179 0.000 0.855 126 G HN 0.273 nan 8.290 nan 0.000 0.560 127 A N 0.200 123.102 122.820 0.136 0.000 2.609 127 A HA 0.464 4.784 4.320 0.000 0.000 0.232 127 A C 0.688 178.307 177.584 0.059 0.000 1.041 127 A CA 1.610 53.698 52.037 0.084 0.000 0.753 127 A CB 0.176 19.204 19.000 0.046 0.000 0.966 127 A HN 0.968 nan 8.150 nan 0.000 0.510 128 Q N 0.872 120.696 119.800 0.040 0.000 2.377 128 Q HA 0.245 4.585 4.340 0.000 0.000 0.279 128 Q C -1.177 174.827 176.000 0.007 0.000 1.049 128 Q CA -0.979 54.847 55.803 0.037 0.000 0.825 128 Q CB 1.883 30.645 28.738 0.040 0.000 1.401 128 Q HN 0.897 nan 8.270 nan 0.000 0.404 129 N N 0.079 118.793 118.700 0.023 0.000 2.515 129 N HA 0.644 5.384 4.740 0.000 0.000 0.279 129 N C -0.245 175.230 175.510 -0.058 0.000 1.164 129 N CA 0.075 53.097 53.050 -0.048 0.000 0.982 129 N CB 1.539 40.059 38.487 0.055 0.000 1.170 129 N HN 0.747 nan 8.380 nan 0.000 0.474 130 G N -1.354 107.365 108.800 -0.135 0.000 2.645 130 G HA2 0.502 4.462 3.960 0.000 0.000 0.292 130 G HA3 0.502 4.462 3.960 0.000 0.000 0.292 130 G C -1.759 173.082 174.900 -0.098 0.000 1.415 130 G CA -0.399 44.656 45.100 -0.075 0.000 0.785 130 G HN 0.694 nan 8.290 nan 0.000 0.483 131 C N 0.020 119.289 119.300 -0.051 0.000 2.783 131 C HA 0.830 5.290 4.460 0.000 0.000 0.312 131 C C -0.838 174.130 174.990 -0.036 0.000 1.182 131 C CA -0.705 58.286 59.018 -0.045 0.000 1.432 131 C CB 0.162 27.895 27.740 -0.011 0.000 1.933 131 C HN 0.642 nan 8.230 nan 0.000 0.473 132 I N 5.249 125.795 120.570 -0.039 0.000 2.404 132 I HA 0.526 4.696 4.170 0.000 0.000 0.293 132 I C -0.498 175.608 176.117 -0.017 0.000 0.992 132 I CA -0.483 60.797 61.300 -0.033 0.000 1.149 132 I CB 1.597 39.572 38.000 -0.043 0.000 1.315 132 I HN 0.503 nan 8.210 nan 0.000 0.446 133 I N 5.442 126.006 120.570 -0.011 0.000 2.410 133 I HA 0.540 4.710 4.170 0.000 0.000 0.286 133 I C -0.178 175.941 176.117 0.004 0.000 1.009 133 I CA -0.444 60.856 61.300 0.000 0.000 1.111 133 I CB 1.833 39.837 38.000 0.008 0.000 1.262 133 I HN 0.597 nan 8.210 nan 0.000 0.443 134 A N 4.890 127.712 122.820 0.004 0.000 2.318 134 A HA 0.990 5.310 4.320 0.000 0.000 0.324 134 A C 0.048 177.638 177.584 0.009 0.000 1.170 134 A CA -0.223 51.818 52.037 0.006 0.000 0.810 134 A CB 1.276 20.277 19.000 0.001 0.000 1.198 134 A HN 0.960 nan 8.150 nan 0.000 0.484 135 G N 0.754 109.561 108.800 0.013 0.000 2.359 135 G HA2 0.252 4.212 3.960 0.000 0.000 0.293 135 G HA3 0.252 4.212 3.960 0.000 0.000 0.293 135 G C -0.081 174.828 174.900 0.015 0.000 1.300 135 G CA 0.048 45.155 45.100 0.012 0.000 0.888 135 G HN 0.441 nan 8.290 nan 0.000 0.541 136 D N 0.089 120.496 120.400 0.012 0.000 2.321 136 D HA -0.142 4.498 4.640 0.000 0.000 0.194 136 D C 0.716 177.025 176.300 0.015 0.000 1.013 136 D CA 1.859 55.866 54.000 0.012 0.000 0.863 136 D CB 0.084 40.890 40.800 0.009 0.000 1.011 136 D HN 0.298 nan 8.370 nan 0.000 0.457 137 N N 0.749 119.459 118.700 0.016 0.000 2.841 137 N HA 0.246 4.986 4.740 0.000 0.000 0.257 137 N C -2.644 172.881 175.510 0.025 0.000 1.396 137 N CA -0.806 52.256 53.050 0.020 0.000 0.823 137 N CB 1.773 40.269 38.487 0.014 0.000 1.162 137 N HN -0.008 nan 8.380 nan 0.000 0.503 138 P HA 0.029 nan 4.420 nan 0.000 0.267 138 P C -0.573 176.751 177.300 0.041 0.000 1.205 138 P CA -0.019 63.102 63.100 0.035 0.000 0.765 138 P CB 0.613 32.336 31.700 0.037 0.000 0.828 139 D N 2.205 122.624 120.400 0.031 0.000 2.347 139 D HA 0.305 4.945 4.640 0.000 0.000 0.235 139 D C 1.073 177.393 176.300 0.033 0.000 1.149 139 D CA -0.480 53.539 54.000 0.032 0.000 0.850 139 D CB 0.993 41.807 40.800 0.023 0.000 1.061 139 D HN 0.264 nan 8.370 nan 0.000 0.487 140 A N 3.970 126.817 122.820 0.044 0.000 1.972 140 A HA 0.014 4.335 4.320 0.000 0.000 0.219 140 A C 2.066 179.666 177.584 0.026 0.000 1.169 140 A CA 1.625 53.685 52.037 0.039 0.000 0.635 140 A CB -0.533 18.509 19.000 0.070 0.000 0.810 140 A HN 0.649 nan 8.150 nan 0.000 0.446 141 A N -0.513 122.323 122.820 0.026 0.000 1.930 141 A HA 0.033 4.353 4.320 0.000 0.000 0.217 141 A C 2.082 179.679 177.584 0.021 0.000 1.175 141 A CA 1.628 53.677 52.037 0.021 0.000 0.627 141 A CB -0.483 18.528 19.000 0.019 0.000 0.815 141 A HN 0.700 nan 8.150 nan 0.000 0.443 142 L N -0.402 120.834 121.223 0.022 0.000 2.109 142 L HA 0.098 4.438 4.340 0.000 0.000 0.207 142 L C 2.545 179.429 176.870 0.023 0.000 1.086 142 L CA 2.003 56.856 54.840 0.022 0.000 0.760 142 L CB -0.848 41.224 42.059 0.021 0.000 0.910 142 L HN 0.298 nan 8.230 nan 0.000 0.437 143 A N -0.416 122.416 122.820 0.020 0.000 1.902 143 A HA -0.188 4.132 4.320 0.000 0.000 0.217 143 A C 2.227 179.824 177.584 0.021 0.000 1.181 143 A CA 1.825 53.872 52.037 0.016 0.000 0.623 143 A CB -1.035 17.968 19.000 0.005 0.000 0.818 143 A HN 0.477 nan 8.150 nan 0.000 0.443 144 L N 0.230 121.465 121.223 0.020 0.000 2.012 144 L HA -0.198 4.142 4.340 0.000 0.000 0.210 144 L C 2.233 179.123 176.870 0.033 0.000 1.073 144 L CA 2.740 57.595 54.840 0.024 0.000 0.748 144 L CB -0.812 41.259 42.059 0.020 0.000 0.891 144 L HN 0.622 nan 8.230 nan 0.000 0.431 145 E N -0.440 119.779 120.200 0.032 0.000 2.033 145 E HA -0.301 4.049 4.350 0.000 0.000 0.199 145 E C 2.149 178.780 176.600 0.050 0.000 1.011 145 E CA 1.925 58.347 56.400 0.037 0.000 0.815 145 E CB -0.079 29.639 29.700 0.031 0.000 0.755 145 E HN 0.537 nan 8.360 nan 0.000 0.451 146 K N 0.107 120.539 120.400 0.052 0.000 2.063 146 K HA -0.151 4.169 4.320 0.000 0.000 0.208 146 K C 2.171 178.832 176.600 0.102 0.000 1.048 146 K CA 1.231 57.562 56.287 0.073 0.000 0.928 146 K CB -0.221 32.316 32.500 0.061 0.000 0.713 146 K HN 0.153 nan 8.250 nan 0.000 0.442 147 A N 1.487 124.349 122.820 0.071 0.000 1.933 147 A HA -0.173 4.147 4.320 0.000 0.000 0.218 147 A C 2.082 179.734 177.584 0.114 0.000 1.175 147 A CA 1.394 53.474 52.037 0.072 0.000 0.628 147 A CB -0.349 18.671 19.000 0.034 0.000 0.814 147 A HN 0.198 nan 8.150 nan 0.000 0.444 148 R N -0.962 119.593 120.500 0.091 0.000 2.093 148 R HA 0.047 4.387 4.340 0.000 0.000 0.224 148 R C 2.414 178.774 176.300 0.099 0.000 1.101 148 R CA 0.982 57.134 56.100 0.086 0.000 0.979 148 R CB -0.310 30.024 30.300 0.057 0.000 0.877 148 R HN 0.493 nan 8.270 nan 0.000 0.441 149 A N 0.796 123.676 122.820 0.099 0.000 2.015 149 A HA -0.115 4.205 4.320 0.000 0.000 0.219 149 A C 0.666 178.309 177.584 0.099 0.000 1.163 149 A CA 0.199 52.285 52.037 0.082 0.000 0.646 149 A CB -0.460 18.584 19.000 0.073 0.000 0.806 149 A HN 0.283 nan 8.150 nan 0.000 0.448 150 F N 1.471 121.434 119.950 0.022 0.000 2.593 150 F HA 0.133 4.660 4.527 0.000 0.000 0.393 150 F C -1.191 174.625 175.800 0.028 0.000 1.037 150 F CA -1.608 56.408 58.000 0.026 0.000 1.195 150 F CB 0.713 39.730 39.000 0.028 0.000 1.034 150 F HN 0.051 nan 8.300 nan 0.000 0.552 151 P HA 0.091 nan 4.420 nan 0.000 0.220 151 P C 0.201 177.311 177.300 -0.316 0.000 1.148 151 P CA 1.404 64.249 63.100 -0.425 0.000 0.803 151 P CB -0.260 31.167 31.700 -0.454 0.000 0.782 152 G N -0.918 107.601 108.800 -0.469 0.000 2.692 152 G HA2 -0.162 3.798 3.960 0.000 0.000 0.686 152 G HA3 -0.162 3.798 3.960 0.000 0.000 0.686 152 G C -0.119 174.813 174.900 0.053 0.000 1.243 152 G CA -0.670 44.467 45.100 0.061 0.000 0.782 152 G HN 0.103 nan 8.290 nan 0.000 0.625 153 L N 1.284 122.658 121.223 0.251 0.000 2.418 153 L HA 0.184 4.524 4.340 0.000 0.000 0.218 153 L C 1.763 178.824 176.870 0.318 0.000 1.125 153 L CA 0.720 55.721 54.840 0.269 0.000 0.835 153 L CB -0.654 41.604 42.059 0.331 0.000 0.953 153 L HN 0.695 nan 8.230 nan 0.000 0.454 154 N N -0.135 118.733 118.700 0.281 0.000 2.452 154 N HA 0.221 4.961 4.740 0.000 0.000 0.266 154 N C 1.106 176.705 175.510 0.148 0.000 1.209 154 N CA 0.734 53.980 53.050 0.326 0.000 0.929 154 N CB 0.247 38.850 38.487 0.193 0.000 1.063 154 N HN 0.322 nan 8.380 nan 0.000 0.472 155 G N 3.195 112.042 108.800 0.078 0.000 2.176 155 G HA2 -0.293 3.667 3.960 0.000 0.000 0.253 155 G HA3 -0.293 3.667 3.960 0.000 0.000 0.253 155 G C 0.091 174.969 174.900 -0.038 0.000 0.979 155 G CA 0.032 45.124 45.100 -0.015 0.000 0.641 155 G HN 0.592 nan 8.290 nan 0.000 0.530 156 M N 1.839 121.429 119.600 -0.016 0.000 2.157 156 M HA 0.438 4.918 4.480 0.000 0.000 0.354 156 M C -0.764 175.507 176.300 -0.048 0.000 1.170 156 M CA -0.689 54.600 55.300 -0.018 0.000 1.060 156 M CB 0.844 33.459 32.600 0.024 0.000 1.615 156 M HN 0.103 nan 8.290 nan 0.000 0.460 157 D N 5.430 125.808 120.400 -0.036 0.000 2.347 157 D HA 0.188 4.828 4.640 0.000 0.000 0.235 157 D C 0.164 176.474 176.300 0.017 0.000 1.149 157 D CA -0.003 53.979 54.000 -0.030 0.000 0.850 157 D CB 0.844 41.653 40.800 0.015 0.000 1.061 157 D HN 0.773 nan 8.370 nan 0.000 0.487 158 L N 3.085 124.318 121.223 0.017 0.000 2.556 158 L HA 0.144 4.484 4.340 0.000 0.000 0.226 158 L C 2.340 179.253 176.870 0.073 0.000 1.089 158 L CA 0.162 55.035 54.840 0.056 0.000 0.864 158 L CB 0.028 42.129 42.059 0.070 0.000 1.067 158 L HN 0.427 nan 8.230 nan 0.000 0.477 159 A N 1.819 124.677 122.820 0.064 0.000 1.917 159 A HA -0.249 4.071 4.320 0.000 0.000 0.219 159 A C 2.214 179.917 177.584 0.198 0.000 1.182 159 A CA 2.126 54.246 52.037 0.138 0.000 0.633 159 A CB -0.386 18.677 19.000 0.105 0.000 0.819 159 A HN 0.534 nan 8.150 nan 0.000 0.448 160 K N -1.001 119.506 120.400 0.179 0.000 2.362 160 K HA -0.068 4.252 4.320 0.000 0.000 0.200 160 K C 1.124 177.769 176.600 0.076 0.000 1.046 160 K CA 1.282 57.634 56.287 0.110 0.000 0.952 160 K CB -0.038 32.482 32.500 0.033 0.000 0.753 160 K HN 0.308 nan 8.250 nan 0.000 0.466 161 E N 1.174 121.427 120.200 0.088 0.000 2.170 161 E HA -0.075 4.275 4.350 0.000 0.000 0.191 161 E C 2.221 178.885 176.600 0.107 0.000 0.981 161 E CA 1.397 57.849 56.400 0.087 0.000 0.830 161 E CB 0.153 29.907 29.700 0.090 0.000 0.775 161 E HN 0.410 nan 8.360 nan 0.000 0.470 162 V N -1.761 118.221 119.914 0.114 0.000 3.307 162 V HA 0.139 4.259 4.120 0.000 0.000 0.253 162 V C 1.479 177.645 176.094 0.120 0.000 1.149 162 V CA 0.187 62.560 62.300 0.121 0.000 1.112 162 V CB -0.343 31.515 31.823 0.057 0.000 0.777 162 V HN -0.033 nan 8.190 nan 0.000 0.464 163 T N 1.805 116.433 114.554 0.123 0.000 2.854 163 T HA 0.041 4.391 4.350 0.000 0.000 0.336 163 T C 0.422 175.192 174.700 0.116 0.000 1.095 163 T CA 1.360 63.533 62.100 0.122 0.000 1.118 163 T CB 0.327 69.282 68.868 0.145 0.000 1.025 163 T HN 0.748 nan 8.240 nan 0.000 0.549 164 T N 2.421 117.051 114.554 0.127 0.000 2.869 164 T HA 0.505 4.855 4.350 0.000 0.000 0.295 164 T C 1.320 176.085 174.700 0.109 0.000 0.987 164 T CA -0.171 62.023 62.100 0.157 0.000 1.109 164 T CB 0.354 69.399 68.868 0.296 0.000 0.932 164 T HN 0.719 nan 8.240 nan 0.000 0.518 165 A N 4.834 127.710 122.820 0.094 0.000 1.851 165 A HA 0.020 4.340 4.320 0.000 0.000 0.216 165 A C 0.882 178.505 177.584 0.066 0.000 1.195 165 A CA 1.216 53.292 52.037 0.064 0.000 0.622 165 A CB -0.394 18.638 19.000 0.053 0.000 0.831 165 A HN 0.899 nan 8.150 nan 0.000 0.444 166 E N -0.749 119.506 120.200 0.092 0.000 2.212 166 E HA 0.602 4.952 4.350 0.000 0.000 0.270 166 E C -0.586 176.104 176.600 0.149 0.000 0.956 166 E CA -0.591 55.866 56.400 0.095 0.000 0.825 166 E CB 1.456 31.209 29.700 0.087 0.000 1.167 166 E HN 0.376 nan 8.360 nan 0.000 0.400 167 A N 1.919 124.795 122.820 0.093 0.000 2.354 167 A HA 0.476 4.797 4.320 0.000 0.000 0.269 167 A C -0.974 176.699 177.584 0.147 0.000 1.109 167 A CA -0.232 51.834 52.037 0.048 0.000 0.800 167 A CB -0.122 18.854 19.000 -0.041 0.000 1.045 167 A HN 0.625 nan 8.150 nan 0.000 0.489 168 Y N 0.037 120.371 120.300 0.057 0.000 2.638 168 Y HA 0.759 5.309 4.550 0.000 0.000 0.339 168 Y C 0.014 175.986 175.900 0.121 0.000 1.084 168 Y CA -0.832 57.319 58.100 0.085 0.000 1.068 168 Y CB 0.877 39.400 38.460 0.106 0.000 1.294 168 Y HN 0.722 nan 8.280 nan 0.000 0.480 169 S N 1.829 117.699 115.700 0.285 0.000 2.565 169 S HA 0.526 4.997 4.470 0.000 0.000 0.290 169 S C -1.480 173.363 174.600 0.405 0.000 1.150 169 S CA -0.436 57.901 58.200 0.228 0.000 1.058 169 S CB 1.156 64.437 63.200 0.136 0.000 1.032 169 S HN 0.925 nan 8.310 nan 0.000 0.510 170 W N 4.057 125.436 121.300 0.132 0.000 2.715 170 W HA 0.411 5.071 4.660 0.000 0.000 0.331 170 W C -0.819 175.753 176.519 0.088 0.000 1.031 170 W CA -0.599 56.834 57.345 0.148 0.000 1.237 170 W CB 1.911 31.463 29.460 0.153 0.000 1.378 170 W HN 0.954 nan 8.180 nan 0.000 0.454 171 T N 1.226 115.717 114.554 -0.105 0.000 3.571 171 T HA 0.171 4.521 4.350 0.000 0.000 0.292 171 T C -0.424 174.189 174.700 -0.144 0.000 0.994 171 T CA -0.254 61.824 62.100 -0.038 0.000 0.996 171 T CB 0.385 69.240 68.868 -0.022 0.000 1.185 171 T HN 0.485 nan 8.240 nan 0.000 0.482 172 Q N 0.389 120.012 119.800 -0.295 0.000 2.342 172 Q HA 0.697 5.037 4.340 0.000 0.000 0.267 172 Q C -0.018 176.053 176.000 0.118 0.000 1.038 172 Q CA -0.813 54.883 55.803 -0.178 0.000 0.832 172 Q CB 1.671 30.171 28.738 -0.396 0.000 1.323 172 Q HN 0.459 nan 8.270 nan 0.000 0.448 173 G N 1.297 110.150 108.800 0.089 0.000 2.702 173 G HA2 0.349 4.309 3.960 0.000 0.000 0.254 173 G HA3 0.349 4.309 3.960 0.000 0.000 0.254 173 G C -0.696 174.292 174.900 0.147 0.000 1.380 173 G CA -0.615 44.559 45.100 0.123 0.000 1.042 173 G HN 0.614 nan 8.290 nan 0.000 0.557 174 S N -0.714 115.056 115.700 0.117 0.000 2.579 174 S HA 0.203 4.673 4.470 0.000 0.000 0.275 174 S C -0.449 174.273 174.600 0.204 0.000 1.345 174 S CA -0.313 57.981 58.200 0.156 0.000 1.031 174 S CB 0.584 63.849 63.200 0.108 0.000 0.892 174 S HN 0.467 nan 8.310 nan 0.000 0.529 175 W N 2.705 124.032 121.300 0.045 0.000 2.215 175 W HA 0.488 5.148 4.660 0.000 0.000 0.342 175 W C -0.001 176.545 176.519 0.045 0.000 1.237 175 W CA -0.344 57.027 57.345 0.044 0.000 1.283 175 W CB 0.528 30.016 29.460 0.047 0.000 1.131 175 W HN 0.621 nan 8.180 nan 0.000 0.606 176 T N 3.538 117.536 114.554 -0.927 0.000 2.933 176 T HA 0.221 4.571 4.350 0.000 0.000 0.305 176 T C 0.059 173.703 174.700 -1.759 0.000 1.092 176 T CA -0.767 60.690 62.100 -1.073 0.000 1.008 176 T CB 1.531 70.131 68.868 -0.448 0.000 1.102 176 T HN 0.731 nan 8.240 nan 0.000 0.469 177 L N 2.727 123.122 121.223 -1.380 0.000 2.013 177 L HA -0.006 4.334 4.340 0.000 0.000 0.212 177 L C 2.390 179.045 176.870 -0.359 0.000 1.073 177 L CA 2.432 56.840 54.840 -0.719 0.000 0.753 177 L CB -1.352 40.607 42.059 -0.166 0.000 0.890 177 L HN 0.959 nan 8.230 nan 0.000 0.432 178 T N -0.859 113.505 114.554 -0.317 0.000 2.701 178 T HA -0.045 4.306 4.350 0.000 0.000 0.263 178 T C 1.531 176.124 174.700 -0.177 0.000 1.040 178 T CA 1.379 63.370 62.100 -0.182 0.000 1.147 178 T CB -0.764 68.016 68.868 -0.146 0.000 0.865 178 T HN 0.565 nan 8.240 nan 0.000 0.426 179 G N -0.296 108.355 108.800 -0.248 0.000 2.719 179 G HA2 0.454 4.414 3.960 0.000 0.000 0.211 179 G HA3 0.454 4.414 3.960 0.000 0.000 0.211 179 G C 0.871 175.657 174.900 -0.189 0.000 1.140 179 G CA 0.515 45.506 45.100 -0.182 0.000 0.790 179 G HN 0.848 nan 8.290 nan 0.000 0.529 180 G N -0.070 108.486 108.800 -0.406 0.000 2.498 180 G HA2 -0.226 3.734 3.960 0.000 0.000 0.245 180 G HA3 -0.226 3.734 3.960 0.000 0.000 0.245 180 G C -0.211 174.665 174.900 -0.040 0.000 1.204 180 G CA -0.183 44.761 45.100 -0.261 0.000 0.933 180 G HN 0.616 nan 8.290 nan 0.000 0.574 181 L N 3.248 124.594 121.223 0.204 0.000 2.281 181 L HA 0.414 4.755 4.340 0.000 0.000 0.285 181 L C -1.309 175.603 176.870 0.069 0.000 1.074 181 L CA -1.582 53.370 54.840 0.186 0.000 0.817 181 L CB 1.153 43.333 42.059 0.202 0.000 1.168 181 L HN 0.467 nan 8.230 nan 0.000 0.434 182 P HA 0.063 nan 4.420 nan 0.000 0.272 182 P C -0.798 176.491 177.300 -0.018 0.000 1.240 182 P CA -0.517 62.584 63.100 0.001 0.000 0.791 182 P CB 0.617 32.316 31.700 -0.002 0.000 0.978 183 Q N -0.045 119.737 119.800 -0.031 0.000 2.394 183 Q HA 0.440 4.780 4.340 0.000 0.000 0.248 183 Q C -0.017 175.939 176.000 -0.073 0.000 0.992 183 Q CA -0.340 55.434 55.803 -0.049 0.000 0.888 183 Q CB 0.430 29.143 28.738 -0.040 0.000 1.257 183 Q HN 0.582 nan 8.270 nan 0.000 0.462 184 A N 2.764 125.521 122.820 -0.105 0.000 2.488 184 A HA 0.165 4.486 4.320 0.000 0.000 0.249 184 A C -0.513 177.016 177.584 -0.091 0.000 1.083 184 A CA -0.099 51.854 52.037 -0.140 0.000 0.768 184 A CB 0.193 19.075 19.000 -0.197 0.000 1.017 184 A HN 0.662 nan 8.150 nan 0.000 0.496 185 K N 1.689 122.042 120.400 -0.078 0.000 2.138 185 K HA 0.292 4.613 4.320 0.000 0.000 0.251 185 K C 0.063 176.635 176.600 -0.047 0.000 1.015 185 K CA -0.295 55.961 56.287 -0.052 0.000 0.917 185 K CB 0.661 33.138 32.500 -0.038 0.000 1.021 185 K HN 0.667 nan 8.250 nan 0.000 0.485 186 K N 0.889 121.266 120.400 -0.039 0.000 2.118 186 K HA 0.000 4.320 4.320 0.000 0.000 0.240 186 K C 0.817 177.398 176.600 -0.030 0.000 1.035 186 K CA 0.096 56.363 56.287 -0.034 0.000 0.899 186 K CB 0.506 32.986 32.500 -0.032 0.000 1.085 186 K HN 0.487 nan 8.250 nan 0.000 0.498 187 E N 0.406 120.589 120.200 -0.029 0.000 2.230 187 E HA -0.128 4.222 4.350 0.000 0.000 0.192 187 E C 0.548 177.126 176.600 -0.036 0.000 0.987 187 E CA 0.917 57.300 56.400 -0.030 0.000 0.841 187 E CB 0.214 29.892 29.700 -0.037 0.000 0.783 187 E HN 0.575 nan 8.360 nan 0.000 0.481 188 D N -0.008 120.369 120.400 -0.038 0.000 2.363 188 D HA -0.112 4.528 4.640 0.000 0.000 0.226 188 D C 0.946 177.215 176.300 -0.052 0.000 1.020 188 D CA 0.457 54.432 54.000 -0.041 0.000 0.892 188 D CB -0.066 40.713 40.800 -0.034 0.000 0.900 188 D HN 0.260 nan 8.370 nan 0.000 0.531 189 E N 0.014 120.182 120.200 -0.054 0.000 2.127 189 E HA 0.130 4.480 4.350 0.000 0.000 0.191 189 E C 0.544 177.089 176.600 -0.092 0.000 0.964 189 E CA 0.036 56.398 56.400 -0.064 0.000 0.832 189 E CB 0.327 29.997 29.700 -0.050 0.000 0.790 189 E HN 0.266 nan 8.360 nan 0.000 0.465 190 L N 3.659 124.833 121.223 -0.081 0.000 2.315 190 L HA 0.095 4.435 4.340 0.000 0.000 0.283 190 L C -1.586 175.181 176.870 -0.171 0.000 1.089 190 L CA -1.463 53.310 54.840 -0.112 0.000 0.833 190 L CB 0.453 42.494 42.059 -0.030 0.000 1.170 190 L HN -0.031 nan 8.230 nan 0.000 0.442 191 P HA -0.116 nan 4.420 nan 0.000 0.215 191 P C 0.003 177.110 177.300 -0.321 0.000 1.157 191 P CA 1.292 64.104 63.100 -0.479 0.000 0.863 191 P CB 0.127 31.251 31.700 -0.959 0.000 0.787 192 F N -1.735 118.239 119.950 0.041 0.000 2.457 192 F HA 0.448 4.975 4.527 0.000 0.000 0.330 192 F C 0.979 176.858 175.800 0.131 0.000 1.069 192 F CA -1.293 56.745 58.000 0.062 0.000 1.009 192 F CB -0.099 38.908 39.000 0.012 0.000 1.276 192 F HN -0.091 nan 8.300 nan 0.000 0.492 193 H N 0.502 119.715 119.070 0.237 0.000 2.727 193 H HA 0.659 5.215 4.556 0.000 0.000 0.330 193 H C -1.835 173.569 175.328 0.127 0.000 0.986 193 H CA -0.512 55.622 56.048 0.144 0.000 1.251 193 H CB 1.614 31.435 29.762 0.099 0.000 1.493 193 H HN 0.470 nan 8.280 nan 0.000 0.515 194 V N 5.911 125.739 119.914 -0.144 0.000 2.680 194 V HA 0.248 4.368 4.120 0.000 0.000 0.309 194 V C -0.458 175.463 176.094 -0.288 0.000 1.052 194 V CA -0.728 61.477 62.300 -0.157 0.000 0.908 194 V CB 2.181 34.082 31.823 0.131 0.000 1.001 194 V HN 0.527 nan 8.190 nan 0.000 0.431 195 V N 4.231 124.002 119.914 -0.237 0.000 2.347 195 V HA 0.744 4.864 4.120 0.000 0.000 0.280 195 V C 0.261 176.313 176.094 -0.070 0.000 1.021 195 V CA -0.448 61.733 62.300 -0.200 0.000 0.847 195 V CB 1.454 33.137 31.823 -0.233 0.000 0.990 195 V HN 0.962 nan 8.190 nan 0.000 0.444 196 A N 4.857 127.633 122.820 -0.073 0.000 2.287 196 A HA 0.736 5.056 4.320 0.000 0.000 0.317 196 A C -1.101 176.348 177.584 -0.225 0.000 1.220 196 A CA -0.448 51.590 52.037 0.001 0.000 0.835 196 A CB 0.417 19.505 19.000 0.147 0.000 1.180 196 A HN 0.708 nan 8.150 nan 0.000 0.500 197 Y N 1.676 121.729 120.300 -0.412 0.000 2.393 197 Y HA 0.207 4.757 4.550 0.000 0.000 0.338 197 Y C 0.561 175.943 175.900 -0.864 0.000 1.029 197 Y CA 0.356 58.067 58.100 -0.648 0.000 1.239 197 Y CB 0.945 38.854 38.460 -0.918 0.000 1.170 197 Y HN 0.729 nan 8.280 nan 0.000 0.515 198 D N 3.679 123.796 120.400 -0.472 0.000 2.352 198 D HA 0.074 4.715 4.640 0.000 0.000 0.245 198 D C -0.606 175.568 176.300 -0.209 0.000 1.224 198 D CA 0.122 53.946 54.000 -0.294 0.000 0.879 198 D CB 0.093 40.827 40.800 -0.109 0.000 1.057 198 D HN 0.302 nan 8.370 nan 0.000 0.491 199 F N 1.547 121.514 119.950 0.028 0.000 2.654 199 F HA 0.379 4.906 4.527 0.000 0.000 0.303 199 F C 1.530 177.320 175.800 -0.017 0.000 1.099 199 F CA -0.433 57.575 58.000 0.014 0.000 1.270 199 F CB 0.509 39.478 39.000 -0.052 0.000 1.024 199 F HN 0.563 nan 8.300 nan 0.000 0.548 200 G N 0.772 109.639 108.800 0.112 0.000 2.629 200 G HA2 0.172 4.132 3.960 0.000 0.000 0.154 200 G HA3 0.172 4.132 3.960 0.000 0.000 0.154 200 G C -0.017 174.880 174.900 -0.005 0.000 1.077 200 G CA -0.523 44.584 45.100 0.012 0.000 0.831 200 G HN 0.516 nan 8.290 nan 0.000 0.495 201 A N 0.298 123.120 122.820 0.004 0.000 2.477 201 A HA 0.624 4.944 4.320 0.000 0.000 0.246 201 A C 0.746 178.324 177.584 -0.011 0.000 1.078 201 A CA 0.405 52.442 52.037 0.000 0.000 0.770 201 A CB 0.405 19.392 19.000 -0.022 0.000 1.011 201 A HN 0.502 nan 8.150 nan 0.000 0.494 202 K N 1.370 121.776 120.400 0.011 0.000 2.249 202 K HA 0.189 4.509 4.320 0.000 0.000 0.280 202 K C 1.060 177.622 176.600 -0.064 0.000 1.033 202 K CA -0.359 55.935 56.287 0.011 0.000 0.946 202 K CB 0.881 33.419 32.500 0.063 0.000 1.005 202 K HN 0.715 nan 8.250 nan 0.000 0.469 203 R N 1.343 121.811 120.500 -0.054 0.000 2.117 203 R HA -0.243 4.097 4.340 0.000 0.000 0.243 203 R C 1.765 178.009 176.300 -0.095 0.000 1.143 203 R CA 1.522 57.544 56.100 -0.129 0.000 0.968 203 R CB -0.219 30.146 30.300 0.109 0.000 0.863 203 R HN 0.667 nan 8.270 nan 0.000 0.444 204 N N 0.714 119.413 118.700 -0.002 0.000 2.120 204 N HA -0.154 4.586 4.740 0.000 0.000 0.188 204 N C 1.852 177.349 175.510 -0.022 0.000 1.024 204 N CA 1.144 54.208 53.050 0.025 0.000 0.852 204 N CB -0.021 38.500 38.487 0.057 0.000 1.003 204 N HN 0.160 nan 8.380 nan 0.000 0.424 205 I N 1.504 122.070 120.570 -0.006 0.000 2.208 205 I HA -0.297 3.873 4.170 0.000 0.000 0.245 205 I C 2.118 178.104 176.117 -0.218 0.000 1.097 205 I CA 0.856 62.150 61.300 -0.010 0.000 1.363 205 I CB -0.146 37.883 38.000 0.048 0.000 1.051 205 I HN 0.186 nan 8.210 nan 0.000 0.413 206 L N -0.107 120.938 121.223 -0.298 0.000 1.994 206 L HA -0.210 4.130 4.340 0.000 0.000 0.208 206 L C 2.732 179.534 176.870 -0.113 0.000 1.071 206 L CA 1.528 56.109 54.840 -0.432 0.000 0.745 206 L CB -0.929 40.366 42.059 -1.273 0.000 0.892 206 L HN 0.167 nan 8.230 nan 0.000 0.431 207 R N -0.030 120.501 120.500 0.052 0.000 2.096 207 R HA -0.164 4.176 4.340 0.000 0.000 0.240 207 R C 2.319 178.627 176.300 0.012 0.000 1.139 207 R CA 1.613 57.845 56.100 0.220 0.000 0.952 207 R CB -0.372 30.065 30.300 0.230 0.000 0.854 207 R HN 0.336 nan 8.270 nan 0.000 0.436 208 M N 0.284 119.785 119.600 -0.165 0.000 2.374 208 M HA -0.129 4.351 4.480 0.000 0.000 0.264 208 M C 1.917 177.933 176.300 -0.474 0.000 1.067 208 M CA 1.265 56.325 55.300 -0.400 0.000 1.103 208 M CB 0.021 32.203 32.600 -0.696 0.000 1.402 208 M HN 0.165 nan 8.290 nan 0.000 0.444 209 L N -1.316 119.713 121.223 -0.323 0.000 2.127 209 L HA -0.099 4.241 4.340 0.000 0.000 0.203 209 L C 2.292 179.159 176.870 -0.005 0.000 1.080 209 L CA 0.437 55.178 54.840 -0.166 0.000 0.768 209 L CB -0.402 41.597 42.059 -0.100 0.000 0.924 209 L HN 0.037 nan 8.230 nan 0.000 0.444 210 V N -0.237 119.711 119.914 0.056 0.000 2.332 210 V HA -0.334 3.786 4.120 0.000 0.000 0.248 210 V C 2.100 178.221 176.094 0.046 0.000 1.055 210 V CA 1.934 64.296 62.300 0.103 0.000 1.038 210 V CB -0.599 31.333 31.823 0.181 0.000 0.651 210 V HN 0.428 nan 8.190 nan 0.000 0.450 211 D N 0.340 120.747 120.400 0.012 0.000 2.149 211 D HA -0.174 4.466 4.640 0.000 0.000 0.194 211 D C 2.081 178.383 176.300 0.003 0.000 1.001 211 D CA 1.328 55.325 54.000 -0.006 0.000 0.849 211 D CB -0.253 40.521 40.800 -0.044 0.000 0.939 211 D HN 0.461 nan 8.370 nan 0.000 0.449 212 R N -0.608 119.900 120.500 0.014 0.000 2.555 212 R HA 0.340 4.680 4.340 0.000 0.000 0.272 212 R C 1.041 177.427 176.300 0.143 0.000 1.089 212 R CA 0.429 56.576 56.100 0.077 0.000 1.126 212 R CB 0.201 30.558 30.300 0.095 0.000 1.250 212 R HN 0.089 nan 8.270 nan 0.000 0.551 213 G N 0.279 109.107 108.800 0.046 0.000 2.149 213 G HA2 -0.278 3.682 3.960 0.000 0.000 0.235 213 G HA3 -0.278 3.682 3.960 0.000 0.000 0.235 213 G C -0.017 174.874 174.900 -0.015 0.000 1.018 213 G CA -0.305 44.740 45.100 -0.092 0.000 0.728 213 G HN 0.405 nan 8.290 nan 0.000 0.508 214 C N 0.739 120.122 119.300 0.138 0.000 2.303 214 C HA 0.746 5.206 4.460 0.000 0.000 0.326 214 C C 0.751 175.842 174.990 0.169 0.000 1.285 214 C CA -1.047 58.099 59.018 0.212 0.000 1.675 214 C CB 0.575 28.458 27.740 0.239 0.000 2.289 214 C HN 0.786 nan 8.230 nan 0.000 0.512 215 R N 3.149 123.761 120.500 0.187 0.000 2.254 215 R HA 0.772 5.112 4.340 0.000 0.000 0.318 215 R C -1.352 175.123 176.300 0.291 0.000 1.031 215 R CA -0.072 56.145 56.100 0.195 0.000 0.905 215 R CB 0.110 30.486 30.300 0.127 0.000 1.050 215 R HN 0.653 nan 8.270 nan 0.000 0.456 216 L N 2.091 123.477 121.223 0.272 0.000 2.334 216 L HA 0.547 4.887 4.340 0.000 0.000 0.273 216 L C -0.262 176.740 176.870 0.220 0.000 1.013 216 L CA -0.930 54.056 54.840 0.243 0.000 0.816 216 L CB 2.494 44.660 42.059 0.178 0.000 1.278 216 L HN 0.696 nan 8.230 nan 0.000 0.431 217 T N 3.656 118.313 114.554 0.171 0.000 2.864 217 T HA 0.476 4.827 4.350 0.000 0.000 0.310 217 T C -0.247 174.379 174.700 -0.123 0.000 1.040 217 T CA -0.369 61.789 62.100 0.096 0.000 0.977 217 T CB 0.372 69.433 68.868 0.321 0.000 0.976 217 T HN 0.174 nan 8.240 nan 0.000 0.459 218 I N 5.510 125.877 120.570 -0.339 0.000 2.301 218 I HA 0.320 4.490 4.170 0.000 0.000 0.292 218 I C 0.623 176.465 176.117 -0.459 0.000 1.046 218 I CA -0.990 59.991 61.300 -0.532 0.000 1.282 218 I CB 0.066 37.420 38.000 -1.076 0.000 1.409 218 I HN 0.305 nan 8.210 nan 0.000 0.484 219 V N 5.971 125.656 119.914 -0.382 0.000 2.630 219 V HA 0.682 4.802 4.120 0.000 0.000 0.305 219 V C -2.495 173.425 176.094 -0.291 0.000 1.046 219 V CA -2.395 59.706 62.300 -0.332 0.000 0.934 219 V CB 1.426 32.986 31.823 -0.438 0.000 1.003 219 V HN 0.443 nan 8.190 nan 0.000 0.451 220 P HA 0.073 nan 4.420 nan 0.000 0.266 220 P C 0.886 178.192 177.300 0.010 0.000 1.193 220 P CA 0.817 63.893 63.100 -0.040 0.000 0.770 220 P CB 0.715 32.413 31.700 -0.003 0.000 0.836 221 A N 3.562 126.466 122.820 0.140 0.000 1.958 221 A HA -0.267 4.053 4.320 0.000 0.000 0.221 221 A C 1.713 179.675 177.584 0.629 0.000 1.178 221 A CA 1.863 54.171 52.037 0.452 0.000 0.642 221 A CB -1.113 18.204 19.000 0.528 0.000 0.816 221 A HN 0.651 nan 8.150 nan 0.000 0.453 222 Q N 0.043 119.975 119.800 0.220 0.000 2.280 222 Q HA 0.120 4.460 4.340 0.000 0.000 0.202 222 Q C -0.161 175.999 176.000 0.266 0.000 0.903 222 Q CA 0.007 55.889 55.803 0.132 0.000 0.948 222 Q CB 0.031 28.533 28.738 -0.393 0.000 1.058 222 Q HN 0.499 nan 8.270 nan 0.000 0.493 223 T N 1.457 116.195 114.554 0.307 0.000 2.933 223 T HA 0.046 4.396 4.350 0.000 0.000 0.306 223 T C 0.460 175.376 174.700 0.361 0.000 1.045 223 T CA 0.033 62.263 62.100 0.216 0.000 1.143 223 T CB 0.584 69.423 68.868 -0.048 0.000 1.003 223 T HN 0.359 nan 8.240 nan 0.000 0.540 224 S N 1.979 117.805 115.700 0.210 0.000 2.584 224 S HA 0.533 5.003 4.470 0.000 0.000 0.273 224 S C 1.627 176.349 174.600 0.204 0.000 1.311 224 S CA -0.530 57.770 58.200 0.167 0.000 1.034 224 S CB 1.247 64.498 63.200 0.086 0.000 0.939 224 S HN 0.775 nan 8.310 nan 0.000 0.513 225 A N 2.132 124.975 122.820 0.038 0.000 1.892 225 A HA -0.137 4.183 4.320 0.000 0.000 0.218 225 A C 2.019 179.694 177.584 0.151 0.000 1.188 225 A CA 2.118 54.100 52.037 -0.090 0.000 0.631 225 A CB -1.428 17.203 19.000 -0.616 0.000 0.822 225 A HN 0.924 nan 8.150 nan 0.000 0.447 226 E N 0.718 120.958 120.200 0.066 0.000 2.068 226 E HA -0.206 4.145 4.350 0.000 0.000 0.207 226 E C 1.471 178.138 176.600 0.111 0.000 1.032 226 E CA 1.795 58.243 56.400 0.081 0.000 0.839 226 E CB -0.319 29.409 29.700 0.047 0.000 0.758 226 E HN 0.687 nan 8.360 nan 0.000 0.457 227 D N -0.496 119.969 120.400 0.109 0.000 2.371 227 D HA -0.060 4.581 4.640 0.000 0.000 0.221 227 D C 1.660 178.030 176.300 0.117 0.000 0.986 227 D CA 0.332 54.390 54.000 0.096 0.000 0.899 227 D CB 0.187 41.029 40.800 0.071 0.000 0.902 227 D HN 0.083 nan 8.370 nan 0.000 0.530 228 V N 0.856 120.882 119.914 0.186 0.000 2.374 228 V HA -0.075 4.045 4.120 0.000 0.000 0.241 228 V C 2.455 178.666 176.094 0.194 0.000 1.034 228 V CA 0.567 62.995 62.300 0.213 0.000 1.037 228 V CB -0.190 31.895 31.823 0.436 0.000 0.682 228 V HN 0.148 nan 8.190 nan 0.000 0.463 229 L N -0.121 121.254 121.223 0.253 0.000 2.549 229 L HA -0.129 4.211 4.340 0.000 0.000 0.230 229 L C 2.177 179.131 176.870 0.141 0.000 1.162 229 L CA 1.270 56.231 54.840 0.202 0.000 0.834 229 L CB -0.435 41.749 42.059 0.207 0.000 0.947 229 L HN 0.309 nan 8.230 nan 0.000 0.452 230 K N -0.439 120.037 120.400 0.126 0.000 2.404 230 K HA 0.123 4.443 4.320 0.000 0.000 0.194 230 K C 1.630 178.291 176.600 0.100 0.000 1.023 230 K CA 0.167 56.514 56.287 0.100 0.000 1.094 230 K CB 0.337 32.889 32.500 0.086 0.000 0.841 230 K HN 0.321 nan 8.250 nan 0.000 0.523 231 M N -0.308 119.363 119.600 0.118 0.000 2.441 231 M HA 0.071 4.551 4.480 0.000 0.000 0.244 231 M C -0.559 175.848 176.300 0.177 0.000 1.122 231 M CA 0.223 55.610 55.300 0.145 0.000 1.041 231 M CB 0.026 32.730 32.600 0.174 0.000 1.438 231 M HN 0.060 nan 8.290 nan 0.000 0.484 232 N N 0.962 119.750 118.700 0.146 0.000 2.708 232 N HA -0.094 4.646 4.740 0.000 0.000 0.255 232 N C -2.713 172.905 175.510 0.180 0.000 1.046 232 N CA -0.209 52.936 53.050 0.158 0.000 0.715 232 N CB -0.967 37.607 38.487 0.144 0.000 0.895 232 N HN 0.222 nan 8.380 nan 0.000 0.545 233 P HA 0.116 nan 4.420 nan 0.000 0.276 233 P C 0.073 177.367 177.300 -0.009 0.000 1.235 233 P CA -0.088 62.993 63.100 -0.031 0.000 0.772 233 P CB 0.758 32.370 31.700 -0.146 0.000 0.871 234 D N 1.393 121.802 120.400 0.016 0.000 2.219 234 D HA 0.029 4.669 4.640 0.000 0.000 0.205 234 D C 1.169 177.364 176.300 -0.176 0.000 0.970 234 D CA 1.370 55.399 54.000 0.048 0.000 0.851 234 D CB 0.108 40.974 40.800 0.109 0.000 0.943 234 D HN 0.577 nan 8.370 nan 0.000 0.488 235 G N -0.654 108.045 108.800 -0.168 0.000 2.601 235 G HA2 0.551 4.511 3.960 0.000 0.000 0.291 235 G HA3 0.551 4.511 3.960 0.000 0.000 0.291 235 G C -1.647 173.253 174.900 0.000 0.000 1.456 235 G CA -0.738 44.287 45.100 -0.125 0.000 0.804 235 G HN 0.002 nan 8.290 nan 0.000 0.499 236 I N 0.657 121.278 120.570 0.085 0.000 2.436 236 I HA 0.440 4.610 4.170 0.000 0.000 0.289 236 I C -1.204 174.988 176.117 0.125 0.000 1.010 236 I CA -0.685 60.601 61.300 -0.024 0.000 1.098 236 I CB 2.016 39.784 38.000 -0.387 0.000 1.266 236 I HN 0.417 nan 8.210 nan 0.000 0.434 237 F N 7.509 127.420 119.950 -0.065 0.000 2.443 237 F HA 0.615 5.142 4.527 0.000 0.000 0.335 237 F C -1.041 174.649 175.800 -0.182 0.000 1.104 237 F CA -0.771 57.111 58.000 -0.196 0.000 1.013 237 F CB 1.107 40.000 39.000 -0.178 0.000 1.136 237 F HN 0.169 nan 8.300 nan 0.000 0.470 238 L N 6.391 126.837 121.223 -1.294 0.000 2.301 238 L HA 0.337 4.678 4.340 0.000 0.000 0.278 238 L C 0.404 176.527 176.870 -1.244 0.000 1.022 238 L CA -0.737 53.564 54.840 -0.899 0.000 0.854 238 L CB 0.903 42.698 42.059 -0.439 0.000 1.226 238 L HN 0.747 nan 8.230 nan 0.000 0.429 239 S N 2.959 118.118 115.700 -0.902 0.000 2.592 239 S HA 0.112 4.582 4.470 0.000 0.000 0.256 239 S C 0.341 174.872 174.600 -0.115 0.000 1.369 239 S CA -0.523 57.439 58.200 -0.397 0.000 0.984 239 S CB 0.525 63.634 63.200 -0.152 0.000 0.919 239 S HN 0.735 nan 8.310 nan 0.000 0.576 240 N N 0.695 119.373 118.700 -0.037 0.000 2.364 240 N HA 0.640 5.380 4.740 0.000 0.000 0.264 240 N C 0.144 175.685 175.510 0.051 0.000 1.263 240 N CA -0.084 52.952 53.050 -0.024 0.000 0.959 240 N CB 0.473 38.995 38.487 0.059 0.000 1.204 240 N HN 1.090 nan 8.380 nan 0.000 0.550 241 G N -1.463 107.352 108.800 0.025 0.000 2.325 241 G HA2 0.306 4.266 3.960 0.000 0.000 0.297 241 G HA3 0.306 4.266 3.960 0.000 0.000 0.297 241 G C -3.344 171.550 174.900 -0.009 0.000 1.448 241 G CA -0.873 44.243 45.100 0.027 0.000 0.838 241 G HN 0.521 nan 8.290 nan 0.000 0.579 242 P HA 0.514 nan 4.420 nan 0.000 0.275 242 P C 1.079 178.389 177.300 0.015 0.000 1.266 242 P CA 1.201 64.312 63.100 0.019 0.000 0.793 242 P CB 0.718 32.444 31.700 0.043 0.000 1.074 243 G N 0.191 109.042 108.800 0.085 0.000 2.633 243 G HA2 -0.221 3.739 3.960 0.000 0.000 0.263 243 G HA3 -0.221 3.739 3.960 0.000 0.000 0.263 243 G C -0.487 174.290 174.900 -0.205 0.000 1.310 243 G CA -0.126 45.022 45.100 0.079 0.000 0.914 243 G HN 0.682 nan 8.290 nan 0.000 0.569 244 D N 1.172 121.267 120.400 -0.509 0.000 2.390 244 D HA 0.316 4.957 4.640 0.000 0.000 0.249 244 D C -0.495 175.408 176.300 -0.662 0.000 1.144 244 D CA -0.999 52.339 54.000 -1.104 0.000 0.880 244 D CB 1.437 41.828 40.800 -0.682 0.000 1.182 244 D HN 0.061 nan 8.370 nan 0.000 0.451 245 P HA -0.000 nan 4.420 nan 0.000 0.220 245 P C 1.082 178.116 177.300 -0.444 0.000 1.154 245 P CA 0.657 63.456 63.100 -0.502 0.000 0.830 245 P CB 0.142 31.572 31.700 -0.450 0.000 0.803 246 A N 1.923 124.502 122.820 -0.403 0.000 1.894 246 A HA -0.170 4.150 4.320 0.000 0.000 0.220 246 A C -0.375 177.050 177.584 -0.266 0.000 1.237 246 A CA 2.618 54.475 52.037 -0.301 0.000 0.660 246 A CB -2.605 16.247 19.000 -0.247 0.000 0.835 246 A HN 0.234 nan 8.150 nan 0.000 0.461 247 P HA 0.060 nan 4.420 nan 0.000 0.261 247 P C -0.435 176.751 177.300 -0.189 0.000 1.297 247 P CA 0.297 63.294 63.100 -0.171 0.000 0.757 247 P CB -0.858 30.768 31.700 -0.124 0.000 1.149 248 C N 1.289 120.389 119.300 -0.334 0.000 2.478 248 C HA 0.110 4.570 4.460 0.000 0.000 0.471 248 C C 1.861 176.466 174.990 -0.642 0.000 1.146 248 C CA -0.672 57.999 59.018 -0.579 0.000 1.532 248 C CB -1.343 25.921 27.740 -0.794 0.000 1.622 248 C HN 0.341 nan 8.230 nan 0.000 0.568 249 D N 1.547 121.748 120.400 -0.332 0.000 2.116 249 D HA -0.298 4.342 4.640 0.000 0.000 0.193 249 D C 1.517 177.691 176.300 -0.210 0.000 0.998 249 D CA 1.936 55.812 54.000 -0.207 0.000 0.836 249 D CB -0.677 40.087 40.800 -0.060 0.000 0.951 249 D HN 0.654 nan 8.370 nan 0.000 0.449 250 Y N 0.024 120.276 120.300 -0.081 0.000 2.256 250 Y HA 0.122 4.672 4.550 0.000 0.000 0.288 250 Y C 2.579 178.436 175.900 -0.071 0.000 1.155 250 Y CA 0.855 58.925 58.100 -0.051 0.000 1.203 250 Y CB -1.071 37.391 38.460 0.003 0.000 0.980 250 Y HN 0.119 nan 8.280 nan 0.000 0.530 251 A N 1.804 124.242 122.820 -0.636 0.000 1.855 251 A HA -0.018 4.302 4.320 0.000 0.000 0.213 251 A C 2.256 179.619 177.584 -0.369 0.000 1.195 251 A CA 1.613 53.371 52.037 -0.466 0.000 0.610 251 A CB -1.033 17.495 19.000 -0.787 0.000 0.837 251 A HN 0.527 nan 8.150 nan 0.000 0.444 252 I N -0.252 120.086 120.570 -0.388 0.000 2.208 252 I HA -0.244 3.926 4.170 0.000 0.000 0.245 252 I C 2.508 178.488 176.117 -0.227 0.000 1.097 252 I CA 1.819 62.946 61.300 -0.288 0.000 1.363 252 I CB -1.347 36.491 38.000 -0.269 0.000 1.051 252 I HN 0.225 nan 8.210 nan 0.000 0.413 253 T N 1.175 115.607 114.554 -0.203 0.000 2.643 253 T HA -0.153 4.197 4.350 0.000 0.000 0.264 253 T C 2.182 176.736 174.700 -0.243 0.000 1.045 253 T CA 1.711 63.708 62.100 -0.172 0.000 1.155 253 T CB -0.408 68.392 68.868 -0.112 0.000 0.863 253 T HN 0.501 nan 8.240 nan 0.000 0.420 254 A N 1.356 124.002 122.820 -0.290 0.000 1.849 254 A HA -0.140 4.180 4.320 0.000 0.000 0.217 254 A C 2.303 179.378 177.584 -0.848 0.000 1.202 254 A CA 1.844 53.550 52.037 -0.553 0.000 0.629 254 A CB -1.138 17.648 19.000 -0.357 0.000 0.834 254 A HN 0.522 nan 8.150 nan 0.000 0.447 255 I N -0.757 119.571 120.570 -0.403 0.000 2.145 255 I HA -0.396 3.775 4.170 0.000 0.000 0.244 255 I C 2.881 178.934 176.117 -0.106 0.000 1.075 255 I CA 2.090 63.358 61.300 -0.054 0.000 1.332 255 I CB -0.433 37.514 38.000 -0.089 0.000 1.033 255 I HN 0.490 nan 8.210 nan 0.000 0.410 256 Q N 0.194 119.888 119.800 -0.177 0.000 2.135 256 Q HA -0.258 4.082 4.340 0.000 0.000 0.204 256 Q C 2.161 178.084 176.000 -0.128 0.000 0.981 256 Q CA 1.551 57.277 55.803 -0.127 0.000 0.856 256 Q CB 0.046 28.706 28.738 -0.131 0.000 0.902 256 Q HN 0.270 nan 8.270 nan 0.000 0.425 257 K N -0.208 120.043 120.400 -0.249 0.000 2.025 257 K HA -0.108 4.212 4.320 0.000 0.000 0.207 257 K C 1.567 178.097 176.600 -0.117 0.000 1.049 257 K CA 1.199 57.342 56.287 -0.240 0.000 0.933 257 K CB -0.255 32.015 32.500 -0.383 0.000 0.714 257 K HN 0.100 nan 8.250 nan 0.000 0.438 258 F N 0.416 120.354 119.950 -0.021 0.000 2.161 258 F HA -0.098 4.429 4.527 0.000 0.000 0.300 258 F C 1.669 177.458 175.800 -0.018 0.000 1.089 258 F CA 0.834 58.825 58.000 -0.015 0.000 1.282 258 F CB -0.737 38.246 39.000 -0.029 0.000 1.010 258 F HN -0.077 nan 8.300 nan 0.000 0.485 259 L N -0.470 120.849 121.223 0.160 0.000 2.622 259 L HA -0.067 4.273 4.340 0.000 0.000 0.233 259 L C 1.747 178.649 176.870 0.053 0.000 1.156 259 L CA 0.847 55.735 54.840 0.080 0.000 0.866 259 L CB -0.488 41.592 42.059 0.034 0.000 0.980 259 L HN 0.137 nan 8.230 nan 0.000 0.448 260 E N -1.745 118.487 120.200 0.054 0.000 2.415 260 E HA 0.052 4.402 4.350 0.000 0.000 0.197 260 E C 0.606 177.244 176.600 0.063 0.000 1.007 260 E CA 0.062 56.486 56.400 0.040 0.000 0.890 260 E CB 0.484 30.194 29.700 0.018 0.000 0.891 260 E HN 0.356 nan 8.360 nan 0.000 0.496 261 T N 0.135 114.743 114.554 0.090 0.000 2.814 261 T HA 0.111 4.462 4.350 0.000 0.000 0.284 261 T C 0.374 175.133 174.700 0.098 0.000 0.998 261 T CA -0.422 61.743 62.100 0.107 0.000 0.935 261 T CB 0.570 69.519 68.868 0.134 0.000 1.167 261 T HN -0.106 nan 8.240 nan 0.000 0.545 262 D N -0.026 120.447 120.400 0.122 0.000 2.469 262 D HA 0.276 4.917 4.640 0.000 0.000 0.215 262 D C 0.257 176.579 176.300 0.036 0.000 1.154 262 D CA -0.029 54.058 54.000 0.145 0.000 0.832 262 D CB 0.273 41.208 40.800 0.226 0.000 1.008 262 D HN 0.388 nan 8.370 nan 0.000 0.506 263 I N 2.907 123.386 120.570 -0.152 0.000 2.588 263 I HA 0.099 4.269 4.170 0.000 0.000 0.283 263 I C -2.085 173.870 176.117 -0.271 0.000 1.119 263 I CA -1.455 59.515 61.300 -0.549 0.000 1.419 263 I CB 0.642 38.381 38.000 -0.435 0.000 1.394 263 I HN -0.332 nan 8.210 nan 0.000 0.562 264 P HA 0.227 nan 4.420 nan 0.000 0.280 264 P C -0.864 176.539 177.300 0.171 0.000 1.244 264 P CA -0.179 62.918 63.100 -0.005 0.000 0.784 264 P CB 1.196 32.892 31.700 -0.007 0.000 0.913 265 V N 4.685 124.739 119.914 0.232 0.000 2.531 265 V HA 0.495 4.615 4.120 0.000 0.000 0.301 265 V C -0.723 175.511 176.094 0.232 0.000 1.034 265 V CA -0.458 61.960 62.300 0.197 0.000 0.865 265 V CB 1.531 33.376 31.823 0.037 0.000 0.995 265 V HN 0.420 nan 8.190 nan 0.000 0.424 266 F N 3.425 123.258 119.950 -0.196 0.000 2.547 266 F HA 0.900 5.427 4.527 0.000 0.000 0.316 266 F C 0.137 175.614 175.800 -0.538 0.000 1.121 266 F CA -0.959 56.685 58.000 -0.592 0.000 0.911 266 F CB 1.921 40.311 39.000 -1.016 0.000 1.179 266 F HN 0.603 nan 8.300 nan 0.000 0.443 267 G N 5.793 114.087 108.800 -0.844 0.000 2.519 267 G HA2 0.691 4.651 3.960 0.000 0.000 0.307 267 G HA3 0.691 4.651 3.960 0.000 0.000 0.307 267 G C -1.849 172.524 174.900 -0.877 0.000 1.266 267 G CA -0.810 43.730 45.100 -0.933 0.000 0.970 267 G HN 0.670 nan 8.290 nan 0.000 0.481 268 I N 0.860 120.990 120.570 -0.733 0.000 2.465 268 I HA 0.304 4.474 4.170 0.000 0.000 0.291 268 I C 1.115 176.992 176.117 -0.400 0.000 1.014 268 I CA -0.412 60.588 61.300 -0.500 0.000 1.093 268 I CB 1.698 39.477 38.000 -0.367 0.000 1.267 268 I HN 0.966 nan 8.210 nan 0.000 0.431 269 C N 4.549 123.586 119.300 -0.437 0.000 5.885 269 C HA -0.342 4.119 4.460 0.000 0.000 0.328 269 C C 1.992 176.845 174.990 -0.229 0.000 2.433 269 C CA 1.841 60.621 59.018 -0.396 0.000 2.197 269 C CB -1.581 25.873 27.740 -0.477 0.000 3.236 269 C HN 0.900 nan 8.230 nan 0.000 0.260 270 L N 2.140 123.246 121.223 -0.195 0.000 2.023 270 L HA 0.258 4.598 4.340 0.000 0.000 0.205 270 L C 2.673 179.386 176.870 -0.262 0.000 1.073 270 L CA 3.230 57.944 54.840 -0.210 0.000 0.745 270 L CB -1.245 40.701 42.059 -0.189 0.000 0.900 270 L HN 0.868 nan 8.230 nan 0.000 0.435 271 G N -1.579 107.087 108.800 -0.224 0.000 2.547 271 G HA2 -0.461 3.499 3.960 0.000 0.000 0.221 271 G HA3 -0.461 3.499 3.960 0.000 0.000 0.221 271 G C 1.525 176.240 174.900 -0.309 0.000 1.140 271 G CA 1.477 46.415 45.100 -0.271 0.000 0.760 271 G HN 0.667 nan 8.290 nan 0.000 0.583 272 H N 0.064 118.907 119.070 -0.377 0.000 2.353 272 H HA 0.014 4.570 4.556 0.000 0.000 0.300 272 H C 2.617 177.779 175.328 -0.276 0.000 1.090 272 H CA 2.127 57.978 56.048 -0.329 0.000 1.327 272 H CB -0.205 29.348 29.762 -0.348 0.000 1.383 272 H HN 0.426 nan 8.280 nan 0.000 0.508 273 Q N -0.010 119.562 119.800 -0.381 0.000 2.050 273 Q HA -0.089 4.251 4.340 0.000 0.000 0.202 273 Q C 2.530 178.296 176.000 -0.390 0.000 0.980 273 Q CA 1.625 57.191 55.803 -0.395 0.000 0.840 273 Q CB -0.009 28.568 28.738 -0.268 0.000 0.898 273 Q HN 0.484 nan 8.270 nan 0.000 0.424 274 L N 0.054 121.045 121.223 -0.386 0.000 1.970 274 L HA -0.245 4.095 4.340 0.000 0.000 0.212 274 L C 2.437 179.115 176.870 -0.320 0.000 1.071 274 L CA 1.050 55.660 54.840 -0.385 0.000 0.751 274 L CB -0.646 41.146 42.059 -0.446 0.000 0.889 274 L HN 0.327 nan 8.230 nan 0.000 0.432 275 L N 0.195 121.232 121.223 -0.310 0.000 2.043 275 L HA -0.225 4.115 4.340 0.000 0.000 0.212 275 L C 2.557 179.276 176.870 -0.251 0.000 1.075 275 L CA 2.084 56.774 54.840 -0.251 0.000 0.752 275 L CB -0.546 41.373 42.059 -0.232 0.000 0.891 275 L HN 0.187 nan 8.230 nan 0.000 0.432 276 A N -0.677 121.942 122.820 -0.335 0.000 1.898 276 A HA -0.096 4.224 4.320 0.000 0.000 0.216 276 A C 2.222 179.676 177.584 -0.216 0.000 1.181 276 A CA 1.731 53.598 52.037 -0.283 0.000 0.620 276 A CB -0.794 17.988 19.000 -0.363 0.000 0.819 276 A HN 0.506 nan 8.150 nan 0.000 0.442 277 L N -0.623 120.457 121.223 -0.239 0.000 1.994 277 L HA -0.196 4.144 4.340 0.000 0.000 0.208 277 L C 3.070 179.834 176.870 -0.176 0.000 1.071 277 L CA 1.143 55.860 54.840 -0.204 0.000 0.745 277 L CB -0.581 41.336 42.059 -0.236 0.000 0.892 277 L HN 0.412 nan 8.230 nan 0.000 0.431 278 A N -0.937 121.769 122.820 -0.189 0.000 2.084 278 A HA -0.191 4.130 4.320 0.000 0.000 0.221 278 A C 2.272 179.785 177.584 -0.119 0.000 1.161 278 A CA 2.089 54.031 52.037 -0.158 0.000 0.653 278 A CB -0.466 18.438 19.000 -0.160 0.000 0.802 278 A HN 0.423 nan 8.150 nan 0.000 0.457 279 S N -1.828 113.803 115.700 -0.116 0.000 2.577 279 S HA 0.396 4.866 4.470 0.000 0.000 0.219 279 S C 1.191 175.744 174.600 -0.077 0.000 0.962 279 S CA 0.644 58.793 58.200 -0.085 0.000 0.921 279 S CB 0.205 63.358 63.200 -0.077 0.000 0.789 279 S HN 1.642 nan 8.310 nan 0.000 0.497 280 G N 1.205 109.950 108.800 -0.091 0.000 2.130 280 G HA2 -0.089 3.871 3.960 0.000 0.000 0.216 280 G HA3 -0.089 3.871 3.960 0.000 0.000 0.216 280 G C -0.003 174.850 174.900 -0.078 0.000 0.999 280 G CA -0.126 44.928 45.100 -0.077 0.000 0.686 280 G HN 0.795 nan 8.290 nan 0.000 0.515 281 A N -0.223 122.537 122.820 -0.099 0.000 2.320 281 A HA 0.818 5.138 4.320 0.000 0.000 0.334 281 A C 0.293 177.813 177.584 -0.106 0.000 1.147 281 A CA -0.554 51.425 52.037 -0.097 0.000 0.820 281 A CB 1.036 19.969 19.000 -0.112 0.000 1.218 281 A HN 0.254 nan 8.150 nan 0.000 0.482 282 K N 1.032 121.381 120.400 -0.085 0.000 2.130 282 K HA 0.506 4.826 4.320 0.000 0.000 0.268 282 K C -0.180 176.373 176.600 -0.078 0.000 0.983 282 K CA -0.278 55.961 56.287 -0.080 0.000 0.893 282 K CB 1.618 34.085 32.500 -0.054 0.000 1.066 282 K HN 0.853 nan 8.250 nan 0.000 0.450 283 T N -1.741 112.766 114.554 -0.079 0.000 2.895 283 T HA 0.600 4.950 4.350 0.000 0.000 0.283 283 T C 0.035 174.745 174.700 0.017 0.000 1.014 283 T CA -0.799 61.272 62.100 -0.049 0.000 1.037 283 T CB 1.207 70.020 68.868 -0.093 0.000 1.006 283 T HN 0.340 nan 8.240 nan 0.000 0.468 284 V N -0.645 119.310 119.914 0.068 0.000 2.962 284 V HA 0.680 4.800 4.120 0.000 0.000 0.313 284 V C -0.389 175.795 176.094 0.150 0.000 1.099 284 V CA -1.370 60.983 62.300 0.088 0.000 0.971 284 V CB 1.809 33.642 31.823 0.017 0.000 1.028 284 V HN 1.057 nan 8.190 nan 0.000 0.430 285 K N 2.655 123.095 120.400 0.067 0.000 2.234 285 K HA 0.538 4.858 4.320 0.000 0.000 0.282 285 K C -0.462 175.997 176.600 -0.236 0.000 1.039 285 K CA -0.514 55.627 56.287 -0.243 0.000 0.928 285 K CB 1.134 33.436 32.500 -0.330 0.000 1.039 285 K HN 0.763 nan 8.250 nan 0.000 0.470 286 M N 3.485 122.884 119.600 -0.336 0.000 2.250 286 M HA 0.032 4.512 4.480 0.000 0.000 0.344 286 M C 1.483 177.648 176.300 -0.225 0.000 1.150 286 M CA 0.234 55.365 55.300 -0.282 0.000 1.147 286 M CB 1.152 33.525 32.600 -0.378 0.000 1.498 286 M HN 0.637 nan 8.290 nan 0.000 0.461 287 K N 2.286 122.581 120.400 -0.175 0.000 2.059 287 K HA -0.205 4.115 4.320 0.000 0.000 0.212 287 K C 0.985 177.628 176.600 0.071 0.000 1.050 287 K CA 2.434 58.696 56.287 -0.042 0.000 0.927 287 K CB 0.062 32.575 32.500 0.022 0.000 0.714 287 K HN 0.736 nan 8.250 nan 0.000 0.447 288 F N -3.169 116.754 119.950 -0.045 0.000 2.912 288 F HA 0.454 4.981 4.527 0.000 0.000 0.357 288 F C 0.457 176.218 175.800 -0.065 0.000 1.003 288 F CA -0.039 57.944 58.000 -0.029 0.000 1.132 288 F CB 0.490 39.521 39.000 0.053 0.000 1.055 288 F HN 0.179 nan 8.300 nan 0.000 0.572 289 G N 1.092 109.670 108.800 -0.371 0.000 2.660 289 G HA2 -0.106 3.854 3.960 0.000 0.000 0.247 289 G HA3 -0.106 3.854 3.960 0.000 0.000 0.247 289 G C -1.347 173.275 174.900 -0.464 0.000 1.328 289 G CA -0.487 44.325 45.100 -0.479 0.000 0.884 289 G HN 0.752 nan 8.290 nan 0.000 0.531 290 H N 0.746 119.230 119.070 -0.976 0.000 2.762 290 H HA 0.496 5.052 4.556 0.000 0.000 0.310 290 H C -0.711 174.169 175.328 -0.748 0.000 1.004 290 H CA -0.744 54.923 56.048 -0.635 0.000 1.267 290 H CB 1.006 30.407 29.762 -0.602 0.000 1.437 290 H HN 0.535 nan 8.280 nan 0.000 0.498 291 H N 2.903 122.019 119.070 0.078 0.000 3.108 291 H HA 0.415 4.972 4.556 0.000 0.000 0.301 291 H C -0.109 175.308 175.328 0.148 0.000 1.139 291 H CA -0.708 55.395 56.048 0.092 0.000 1.552 291 H CB 1.704 31.497 29.762 0.051 0.000 1.663 291 H HN 0.937 nan 8.280 nan 0.000 0.517 292 G N 0.007 108.967 108.800 0.267 0.000 2.342 292 G HA2 0.386 4.346 3.960 0.000 0.000 0.297 292 G HA3 0.386 4.346 3.960 0.000 0.000 0.297 292 G C -0.423 174.605 174.900 0.213 0.000 1.313 292 G CA -0.130 45.122 45.100 0.253 0.000 0.830 292 G HN 0.493 nan 8.290 nan 0.000 0.506 293 G N -0.607 108.304 108.800 0.186 0.000 4.110 293 G HA2 0.374 4.334 3.960 0.000 0.000 0.292 293 G HA3 0.374 4.334 3.960 0.000 0.000 0.292 293 G C 0.334 175.314 174.900 0.135 0.000 1.020 293 G CA 0.614 45.804 45.100 0.152 0.000 0.808 293 G HN 0.999 nan 8.290 nan 0.000 0.474 294 N N -0.970 117.823 118.700 0.154 0.000 2.305 294 N HA 0.086 4.826 4.740 0.000 0.000 0.248 294 N C -0.590 174.943 175.510 0.039 0.000 1.290 294 N CA -0.625 52.494 53.050 0.115 0.000 0.873 294 N CB -0.600 37.977 38.487 0.150 0.000 1.261 294 N HN 0.303 nan 8.380 nan 0.000 0.504 295 H N 2.564 121.594 119.070 -0.067 0.000 2.944 295 H HA 0.236 4.792 4.556 0.000 0.000 0.278 295 H C -2.170 172.913 175.328 -0.408 0.000 1.083 295 H CA -1.335 54.500 56.048 -0.355 0.000 1.479 295 H CB 0.969 30.623 29.762 -0.180 0.000 1.486 295 H HN 0.154 nan 8.280 nan 0.000 0.493 296 P HA 0.026 nan 4.420 nan 0.000 0.282 296 P C -0.979 176.289 177.300 -0.054 0.000 1.262 296 P CA -0.163 62.791 63.100 -0.243 0.000 0.773 296 P CB 1.500 33.005 31.700 -0.325 0.000 0.879 297 V N 4.722 124.661 119.914 0.043 0.000 2.483 297 V HA 0.321 4.441 4.120 0.000 0.000 0.297 297 V C 0.397 176.582 176.094 0.152 0.000 1.027 297 V CA -0.682 61.688 62.300 0.117 0.000 0.855 297 V CB 1.919 33.852 31.823 0.183 0.000 0.995 297 V HN 0.462 nan 8.190 nan 0.000 0.424 298 K N 3.244 123.728 120.400 0.140 0.000 2.183 298 K HA 0.269 4.589 4.320 0.000 0.000 0.274 298 K C -0.473 176.205 176.600 0.131 0.000 1.009 298 K CA -0.562 55.797 56.287 0.120 0.000 0.888 298 K CB 1.025 33.562 32.500 0.061 0.000 1.078 298 K HN 0.744 nan 8.250 nan 0.000 0.459 299 D N 5.141 125.581 120.400 0.066 0.000 2.422 299 D HA -0.015 4.625 4.640 0.000 0.000 0.227 299 D C 1.292 177.492 176.300 -0.167 0.000 1.190 299 D CA -0.290 53.577 54.000 -0.222 0.000 0.905 299 D CB 0.947 41.681 40.800 -0.111 0.000 1.034 299 D HN 0.428 nan 8.370 nan 0.000 0.507 300 V N 1.970 121.782 119.914 -0.170 0.000 2.568 300 V HA -0.223 3.897 4.120 0.000 0.000 0.253 300 V C 1.793 177.829 176.094 -0.096 0.000 1.072 300 V CA 1.416 63.660 62.300 -0.093 0.000 1.084 300 V CB -0.619 31.167 31.823 -0.061 0.000 0.676 300 V HN 0.352 nan 8.190 nan 0.000 0.469 301 E N 0.876 120.988 120.200 -0.146 0.000 2.006 301 E HA -0.154 4.196 4.350 0.000 0.000 0.192 301 E C 2.151 178.698 176.600 -0.088 0.000 0.993 301 E CA 1.751 58.080 56.400 -0.119 0.000 0.808 301 E CB -0.180 29.427 29.700 -0.154 0.000 0.764 301 E HN 0.576 nan 8.360 nan 0.000 0.449 302 K N 0.367 120.712 120.400 -0.092 0.000 2.487 302 K HA 0.024 4.344 4.320 0.000 0.000 0.192 302 K C 0.198 176.774 176.600 -0.039 0.000 1.027 302 K CA 0.287 56.539 56.287 -0.059 0.000 1.054 302 K CB 0.126 32.595 32.500 -0.052 0.000 0.824 302 K HN 0.038 nan 8.250 nan 0.000 0.510 303 N N 0.098 118.774 118.700 -0.040 0.000 2.735 303 N HA -0.155 4.585 4.740 0.000 0.000 0.248 303 N C -1.030 174.476 175.510 -0.006 0.000 1.083 303 N CA 0.888 53.926 53.050 -0.019 0.000 0.703 303 N CB -1.187 37.292 38.487 -0.013 0.000 1.005 303 N HN 0.131 nan 8.380 nan 0.000 0.550 304 V N -3.577 116.336 119.914 -0.003 0.000 2.960 304 V HA 0.909 5.029 4.120 0.000 0.000 0.315 304 V C 0.371 176.485 176.094 0.034 0.000 1.087 304 V CA -0.889 61.419 62.300 0.014 0.000 0.982 304 V CB 2.406 34.237 31.823 0.012 0.000 1.039 304 V HN -0.057 nan 8.190 nan 0.000 0.437 305 V N 3.784 123.719 119.914 0.036 0.000 2.581 305 V HA 0.670 4.790 4.120 0.000 0.000 0.303 305 V C 0.061 176.184 176.094 0.049 0.000 1.041 305 V CA -0.493 61.834 62.300 0.045 0.000 0.907 305 V CB 1.504 33.343 31.823 0.026 0.000 0.994 305 V HN 1.038 nan 8.190 nan 0.000 0.442 306 M N 4.146 123.785 119.600 0.064 0.000 2.530 306 M HA 0.671 5.151 4.480 0.000 0.000 0.307 306 M C -1.415 174.919 176.300 0.057 0.000 1.161 306 M CA -0.771 54.568 55.300 0.064 0.000 0.903 306 M CB 2.446 35.087 32.600 0.068 0.000 1.711 306 M HN 0.210 nan 8.290 nan 0.000 0.451 307 I N 2.904 123.508 120.570 0.056 0.000 2.342 307 I HA 0.475 4.645 4.170 0.000 0.000 0.291 307 I C 0.286 176.459 176.117 0.094 0.000 1.010 307 I CA 0.131 61.461 61.300 0.050 0.000 1.308 307 I CB 1.059 39.083 38.000 0.039 0.000 1.400 307 I HN 0.922 nan 8.210 nan 0.000 0.488 308 T N 2.268 116.887 114.554 0.110 0.000 2.883 308 T HA 0.801 5.151 4.350 0.000 0.000 0.296 308 T C -0.411 174.389 174.700 0.166 0.000 1.117 308 T CA -0.958 61.236 62.100 0.157 0.000 1.006 308 T CB 2.076 71.055 68.868 0.185 0.000 1.191 308 T HN 0.613 nan 8.240 nan 0.000 0.508 309 A N 1.817 124.749 122.820 0.187 0.000 2.320 309 A HA 0.651 4.971 4.320 0.000 0.000 0.287 309 A C 0.020 177.734 177.584 0.216 0.000 1.181 309 A CA -0.511 51.636 52.037 0.183 0.000 0.831 309 A CB 0.200 19.301 19.000 0.168 0.000 1.102 309 A HN 0.665 nan 8.150 nan 0.000 0.513 310 Q N 0.855 120.773 119.800 0.197 0.000 2.416 310 Q HA 0.525 4.865 4.340 0.000 0.000 0.279 310 Q C -1.026 175.089 176.000 0.192 0.000 1.101 310 Q CA -0.632 55.309 55.803 0.230 0.000 0.830 310 Q CB 2.039 30.868 28.738 0.152 0.000 1.402 310 Q HN 0.809 nan 8.270 nan 0.000 0.445 311 N N 0.799 119.636 118.700 0.227 0.000 3.771 311 N HA 0.041 4.781 4.740 0.000 0.000 0.143 311 N C -2.236 173.330 175.510 0.092 0.000 1.391 311 N CA -0.121 52.980 53.050 0.084 0.000 1.233 311 N CB -0.242 38.233 38.487 -0.020 0.000 1.721 311 N HN 0.738 nan 8.380 nan 0.000 0.698 312 H N -2.104 116.821 119.070 -0.241 0.000 2.954 312 H HA 0.634 5.190 4.556 0.000 0.000 0.361 312 H C 0.602 175.795 175.328 -0.225 0.000 1.122 312 H CA -0.948 55.002 56.048 -0.162 0.000 1.217 312 H CB 1.418 31.082 29.762 -0.164 0.000 1.776 312 H HN 0.078 nan 8.280 nan 0.000 0.533 313 G N 1.583 110.339 108.800 -0.073 0.000 2.887 313 G HA2 0.177 4.137 3.960 0.000 0.000 0.211 313 G HA3 0.177 4.137 3.960 0.000 0.000 0.211 313 G C -0.570 174.056 174.900 -0.457 0.000 1.152 313 G CA 0.020 44.966 45.100 -0.255 0.000 0.769 313 G HN 0.367 nan 8.290 nan 0.000 0.541 314 F N -0.036 119.883 119.950 -0.052 0.000 2.561 314 F HA 0.785 5.312 4.527 0.000 0.000 0.321 314 F C 0.277 176.067 175.800 -0.017 0.000 1.065 314 F CA -1.025 56.946 58.000 -0.050 0.000 0.934 314 F CB 2.387 41.352 39.000 -0.060 0.000 1.215 314 F HN 0.084 nan 8.300 nan 0.000 0.471 315 A N 0.501 123.398 122.820 0.128 0.000 2.566 315 A HA 0.784 5.104 4.320 0.000 0.000 0.292 315 A C -1.747 175.839 177.584 0.004 0.000 1.112 315 A CA -0.799 51.259 52.037 0.035 0.000 0.707 315 A CB 1.272 20.256 19.000 -0.026 0.000 1.302 315 A HN 0.457 nan 8.150 nan 0.000 0.409 316 V N 2.142 122.045 119.914 -0.018 0.000 2.408 316 V HA 0.200 4.320 4.120 0.000 0.000 0.267 316 V C -0.076 176.003 176.094 -0.025 0.000 1.047 316 V CA -0.243 62.029 62.300 -0.046 0.000 0.937 316 V CB 0.940 32.715 31.823 -0.079 0.000 0.999 316 V HN 0.834 nan 8.190 nan 0.000 0.472 317 D N 3.946 124.328 120.400 -0.030 0.000 2.346 317 D HA 0.005 4.645 4.640 0.000 0.000 0.260 317 D C 1.302 177.592 176.300 -0.016 0.000 1.252 317 D CA 0.009 53.998 54.000 -0.019 0.000 0.895 317 D CB 1.063 41.852 40.800 -0.018 0.000 1.097 317 D HN 0.811 nan 8.370 nan 0.000 0.489 318 E N 3.261 123.459 120.200 -0.003 0.000 2.268 318 E HA -0.154 4.196 4.350 0.000 0.000 0.195 318 E C 1.098 177.698 176.600 -0.000 0.000 0.995 318 E CA 0.713 57.115 56.400 0.003 0.000 0.836 318 E CB 0.041 29.752 29.700 0.018 0.000 0.763 318 E HN 0.379 nan 8.360 nan 0.000 0.491 319 A N 1.007 123.826 122.820 -0.002 0.000 2.252 319 A HA 0.005 4.326 4.320 0.000 0.000 0.207 319 A C 1.806 179.385 177.584 -0.009 0.000 1.194 319 A CA 1.059 53.095 52.037 -0.003 0.000 0.809 319 A CB -0.443 18.556 19.000 -0.001 0.000 0.814 319 A HN 0.419 nan 8.150 nan 0.000 0.482 320 T N -4.140 110.405 114.554 -0.015 0.000 3.111 320 T HA 0.350 4.700 4.350 0.000 0.000 0.284 320 T C -0.014 174.670 174.700 -0.027 0.000 0.983 320 T CA -0.376 61.711 62.100 -0.022 0.000 0.900 320 T CB -0.356 68.494 68.868 -0.029 0.000 1.132 320 T HN -0.038 nan 8.240 nan 0.000 0.531 321 L N 4.203 125.414 121.223 -0.020 0.000 2.462 321 L HA 0.407 4.747 4.340 0.000 0.000 0.272 321 L C -1.870 174.990 176.870 -0.017 0.000 1.166 321 L CA -1.709 53.119 54.840 -0.020 0.000 0.880 321 L CB 0.153 42.208 42.059 -0.006 0.000 1.142 321 L HN 0.147 nan 8.230 nan 0.000 0.473 322 P HA 0.072 nan 4.420 nan 0.000 0.271 322 P C -0.208 177.089 177.300 -0.005 0.000 1.244 322 P CA -0.291 62.799 63.100 -0.017 0.000 0.793 322 P CB 0.509 32.196 31.700 -0.022 0.000 0.984 323 A N 0.788 123.608 122.820 -0.001 0.000 2.238 323 A HA -0.065 4.255 4.320 0.000 0.000 0.208 323 A C 1.455 179.048 177.584 0.014 0.000 1.177 323 A CA 0.684 52.725 52.037 0.006 0.000 0.804 323 A CB -1.395 17.608 19.000 0.005 0.000 0.823 323 A HN 0.775 nan 8.150 nan 0.000 0.482 324 N N -1.063 117.645 118.700 0.013 0.000 2.412 324 N HA 0.149 4.889 4.740 0.000 0.000 0.184 324 N C 0.030 175.563 175.510 0.038 0.000 1.101 324 N CA -0.141 52.924 53.050 0.025 0.000 0.881 324 N CB 0.076 38.574 38.487 0.018 0.000 0.969 324 N HN 0.343 nan 8.380 nan 0.000 0.459 325 L N 2.293 123.533 121.223 0.029 0.000 2.265 325 L HA 0.341 4.681 4.340 0.000 0.000 0.289 325 L C -0.028 176.876 176.870 0.057 0.000 1.033 325 L CA -0.923 53.941 54.840 0.041 0.000 0.814 325 L CB 1.359 43.423 42.059 0.009 0.000 1.203 325 L HN 0.261 nan 8.230 nan 0.000 0.423 326 R N 3.620 124.177 120.500 0.094 0.000 2.474 326 R HA 0.469 4.809 4.340 0.000 0.000 0.295 326 R C -1.197 175.161 176.300 0.097 0.000 0.980 326 R CA -0.652 55.496 56.100 0.081 0.000 0.934 326 R CB 1.683 32.020 30.300 0.062 0.000 1.101 326 R HN 0.318 nan 8.270 nan 0.000 0.469 327 V N 4.461 124.415 119.914 0.067 0.000 2.421 327 V HA -0.008 4.113 4.120 0.000 0.000 0.271 327 V C 1.531 177.657 176.094 0.054 0.000 1.031 327 V CA 0.532 62.876 62.300 0.073 0.000 1.032 327 V CB 0.548 32.400 31.823 0.048 0.000 1.009 327 V HN 1.070 nan 8.190 nan 0.000 0.477 328 T N 1.163 115.779 114.554 0.103 0.000 3.021 328 T HA 0.132 4.482 4.350 0.000 0.000 0.245 328 T C 0.665 175.232 174.700 -0.222 0.000 1.028 328 T CA 0.397 62.491 62.100 -0.010 0.000 1.139 328 T CB 0.174 69.111 68.868 0.115 0.000 0.884 328 T HN 0.637 nan 8.240 nan 0.000 0.457 329 H N 0.216 119.353 119.070 0.112 0.000 2.865 329 H HA 0.740 5.296 4.556 0.000 0.000 0.372 329 H C -1.117 174.253 175.328 0.071 0.000 1.173 329 H CA -0.874 55.243 56.048 0.115 0.000 1.147 329 H CB 2.320 32.223 29.762 0.235 0.000 1.805 329 H HN 0.108 nan 8.280 nan 0.000 0.553 330 K N 0.582 121.096 120.400 0.191 0.000 2.502 330 K HA 0.237 4.557 4.320 0.000 0.000 0.257 330 K C -0.673 175.996 176.600 0.115 0.000 0.938 330 K CA -0.651 55.706 56.287 0.117 0.000 0.819 330 K CB 2.976 35.528 32.500 0.087 0.000 1.333 330 K HN 0.555 nan 8.250 nan 0.000 0.434 331 S N 2.253 118.025 115.700 0.121 0.000 2.528 331 S HA 0.121 4.591 4.470 0.000 0.000 0.277 331 S C 0.768 175.470 174.600 0.169 0.000 1.297 331 S CA -0.456 57.847 58.200 0.172 0.000 1.052 331 S CB 0.449 63.852 63.200 0.337 0.000 0.917 331 S HN 0.526 nan 8.310 nan 0.000 0.492 332 L N 4.363 125.646 121.223 0.100 0.000 2.395 332 L HA 0.244 4.584 4.340 0.000 0.000 0.218 332 L C 1.464 178.431 176.870 0.162 0.000 1.130 332 L CA 1.079 55.962 54.840 0.071 0.000 0.826 332 L CB -1.135 40.917 42.059 -0.012 0.000 0.941 332 L HN 0.733 nan 8.230 nan 0.000 0.451 333 F N 0.298 120.277 119.950 0.049 0.000 2.219 333 F HA -0.056 4.471 4.527 0.000 0.000 0.294 333 F C 1.890 177.719 175.800 0.047 0.000 1.086 333 F CA 1.222 59.200 58.000 -0.036 0.000 1.330 333 F CB -0.372 38.462 39.000 -0.277 0.000 1.047 333 F HN 0.348 nan 8.300 nan 0.000 0.495 334 D N -3.411 117.195 120.400 0.343 0.000 2.510 334 D HA 0.241 4.881 4.640 0.000 0.000 0.234 334 D C 1.572 177.976 176.300 0.172 0.000 1.178 334 D CA 0.816 54.954 54.000 0.230 0.000 0.816 334 D CB 0.054 40.995 40.800 0.235 0.000 1.143 334 D HN 0.260 nan 8.370 nan 0.000 0.526 335 G N 0.656 109.563 108.800 0.177 0.000 2.176 335 G HA2 -0.274 3.686 3.960 0.000 0.000 0.253 335 G HA3 -0.274 3.686 3.960 0.000 0.000 0.253 335 G C 0.533 175.496 174.900 0.106 0.000 0.979 335 G CA 0.457 45.630 45.100 0.121 0.000 0.641 335 G HN 0.815 nan 8.290 nan 0.000 0.530 336 T N -0.634 114.003 114.554 0.139 0.000 2.900 336 T HA 0.554 4.904 4.350 0.000 0.000 0.307 336 T C 0.648 175.385 174.700 0.061 0.000 1.065 336 T CA -0.414 61.738 62.100 0.087 0.000 1.105 336 T CB 2.033 70.937 68.868 0.059 0.000 0.979 336 T HN 0.864 nan 8.240 nan 0.000 0.544 337 L N 2.374 123.612 121.223 0.025 0.000 2.490 337 L HA 0.186 4.526 4.340 0.000 0.000 0.274 337 L C 1.059 177.898 176.870 -0.052 0.000 1.201 337 L CA 0.675 55.529 54.840 0.023 0.000 0.869 337 L CB 0.269 42.354 42.059 0.043 0.000 1.123 337 L HN 0.764 nan 8.230 nan 0.000 0.484 338 Q N 3.133 122.896 119.800 -0.061 0.000 2.210 338 Q HA 0.389 4.729 4.340 0.000 0.000 0.252 338 Q C 0.150 175.960 176.000 -0.317 0.000 0.811 338 Q CA 0.540 56.169 55.803 -0.291 0.000 0.953 338 Q CB 1.498 30.125 28.738 -0.186 0.000 1.136 338 Q HN 0.812 nan 8.270 nan 0.000 0.491 339 G N 1.329 110.184 108.800 0.091 0.000 2.703 339 G HA2 0.635 4.596 3.960 0.000 0.000 0.294 339 G HA3 0.635 4.596 3.960 0.000 0.000 0.294 339 G C -1.231 173.882 174.900 0.355 0.000 1.451 339 G CA -0.558 44.728 45.100 0.311 0.000 0.869 339 G HN 0.082 nan 8.290 nan 0.000 0.516 340 I N -1.333 119.463 120.570 0.377 0.000 2.827 340 I HA 0.671 4.841 4.170 0.000 0.000 0.298 340 I C -1.808 174.494 176.117 0.307 0.000 1.235 340 I CA -1.049 60.417 61.300 0.276 0.000 1.021 340 I CB 2.895 40.993 38.000 0.164 0.000 1.259 340 I HN 0.577 nan 8.210 nan 0.000 0.427 341 H N 3.670 122.842 119.070 0.169 0.000 2.717 341 H HA 0.514 5.070 4.556 0.000 0.000 0.366 341 H C -1.144 174.252 175.328 0.114 0.000 1.132 341 H CA -0.814 55.340 56.048 0.177 0.000 1.180 341 H CB 2.841 32.670 29.762 0.112 0.000 1.678 341 H HN 0.545 nan 8.280 nan 0.000 0.537 342 R N 1.647 122.184 120.500 0.062 0.000 2.308 342 R HA 0.078 4.418 4.340 0.000 0.000 0.305 342 R C 1.109 177.548 176.300 0.232 0.000 1.053 342 R CA 0.026 56.190 56.100 0.106 0.000 0.957 342 R CB 0.996 31.314 30.300 0.030 0.000 1.022 342 R HN 0.791 nan 8.270 nan 0.000 0.461 343 T N -1.771 112.876 114.554 0.154 0.000 2.962 343 T HA -0.132 4.218 4.350 0.000 0.000 0.270 343 T C 0.904 175.668 174.700 0.106 0.000 1.088 343 T CA 1.326 63.502 62.100 0.126 0.000 1.127 343 T CB 0.026 68.939 68.868 0.074 0.000 0.883 343 T HN 0.572 nan 8.240 nan 0.000 0.493 344 D N -0.293 120.162 120.400 0.093 0.000 2.388 344 D HA 0.257 4.897 4.640 0.000 0.000 0.208 344 D C 0.545 176.895 176.300 0.084 0.000 1.035 344 D CA 0.159 54.203 54.000 0.074 0.000 0.875 344 D CB 0.172 41.002 40.800 0.050 0.000 0.984 344 D HN 0.242 nan 8.370 nan 0.000 0.508 345 K N -0.026 120.432 120.400 0.097 0.000 2.444 345 K HA 0.476 4.796 4.320 0.000 0.000 0.252 345 K C -2.685 173.987 176.600 0.119 0.000 0.993 345 K CA -2.188 54.155 56.287 0.093 0.000 0.847 345 K CB 2.512 35.050 32.500 0.063 0.000 1.340 345 K HN -0.297 nan 8.250 nan 0.000 0.446 346 P HA 0.186 nan 4.420 nan 0.000 0.225 346 P C -1.463 175.910 177.300 0.121 0.000 1.768 346 P CA -0.068 63.120 63.100 0.145 0.000 0.943 346 P CB 0.029 31.791 31.700 0.102 0.000 1.936 347 A N 2.220 125.034 122.820 -0.011 0.000 2.359 347 A HA 0.743 5.064 4.320 0.000 0.000 0.303 347 A C -0.994 176.485 177.584 -0.175 0.000 1.066 347 A CA -0.572 51.467 52.037 0.003 0.000 0.730 347 A CB 1.153 20.153 19.000 -0.001 0.000 1.211 347 A HN 0.254 nan 8.150 nan 0.000 0.439 348 F N 0.958 120.815 119.950 -0.154 0.000 2.613 348 F HA 0.878 5.405 4.527 0.000 0.000 0.310 348 F C -0.438 175.527 175.800 0.274 0.000 1.085 348 F CA -0.621 57.369 58.000 -0.016 0.000 0.945 348 F CB 1.565 40.614 39.000 0.082 0.000 1.298 348 F HN 0.853 nan 8.300 nan 0.000 0.455 349 S N 2.400 118.163 115.700 0.104 0.000 2.570 349 S HA 0.818 5.288 4.470 0.000 0.000 0.270 349 S C -2.029 172.733 174.600 0.271 0.000 1.149 349 S CA -0.672 57.561 58.200 0.056 0.000 0.837 349 S CB 2.025 65.277 63.200 0.087 0.000 1.124 349 S HN 1.166 nan 8.310 nan 0.000 0.465 350 F N 1.458 121.297 119.950 -0.185 0.000 2.556 350 F HA 0.573 5.100 4.527 0.000 0.000 0.314 350 F C 0.964 176.329 175.800 -0.724 0.000 1.106 350 F CA -0.764 56.975 58.000 -0.434 0.000 0.911 350 F CB 2.445 41.288 39.000 -0.262 0.000 1.190 350 F HN 0.795 nan 8.300 nan 0.000 0.448 351 Q N 3.708 122.588 119.800 -1.533 0.000 2.079 351 Q HA 0.176 4.516 4.340 0.000 0.000 0.200 351 Q C 1.100 176.426 176.000 -1.122 0.000 0.974 351 Q CA 1.676 56.674 55.803 -1.342 0.000 0.840 351 Q CB -0.501 27.478 28.738 -1.265 0.000 0.898 351 Q HN 0.883 nan 8.270 nan 0.000 0.430 352 G N -0.791 107.150 108.800 -1.432 0.000 2.570 352 G HA2 0.060 4.020 3.960 0.000 0.000 0.276 352 G HA3 0.060 4.020 3.960 0.000 0.000 0.276 352 G C -0.811 173.859 174.900 -0.384 0.000 1.346 352 G CA -0.447 44.223 45.100 -0.717 0.000 1.034 352 G HN 0.473 nan 8.290 nan 0.000 0.512 353 H N 0.648 119.748 119.070 0.050 0.000 2.680 353 H HA 0.191 4.747 4.556 0.000 0.000 0.260 353 H C -1.563 173.873 175.328 0.179 0.000 1.328 353 H CA -1.342 54.772 56.048 0.111 0.000 1.269 353 H CB 1.711 31.520 29.762 0.079 0.000 1.446 353 H HN 0.218 nan 8.280 nan 0.000 0.527 354 P HA -0.168 nan 4.420 nan 0.000 0.222 354 P C 1.569 179.036 177.300 0.279 0.000 1.147 354 P CA 0.924 64.074 63.100 0.083 0.000 0.790 354 P CB 0.393 31.915 31.700 -0.297 0.000 0.780 355 E N 0.016 120.435 120.200 0.365 0.000 2.371 355 E HA 0.000 4.350 4.350 0.000 0.000 0.194 355 E C 1.026 177.754 176.600 0.213 0.000 1.012 355 E CA 0.933 57.564 56.400 0.386 0.000 0.860 355 E CB -0.712 29.209 29.700 0.370 0.000 0.811 355 E HN 0.064 nan 8.360 nan 0.000 0.502 356 A N 0.909 123.865 122.820 0.226 0.000 5.479 356 A HA -0.313 4.007 4.320 0.000 0.000 0.301 356 A C 0.803 178.458 177.584 0.118 0.000 1.961 356 A CA 2.142 54.287 52.037 0.180 0.000 0.716 356 A CB -2.029 17.088 19.000 0.194 0.000 1.266 356 A HN 1.003 nan 8.150 nan 0.000 0.372 357 S N -0.335 115.424 115.700 0.098 0.000 3.430 357 S HA -0.029 4.442 4.470 0.000 0.000 0.442 357 S C -1.831 172.780 174.600 0.019 0.000 0.845 357 S CA 1.053 59.280 58.200 0.045 0.000 1.357 357 S CB -0.915 62.304 63.200 0.032 0.000 0.925 357 S HN 1.239 nan 8.310 nan 0.000 0.642 358 P HA 0.816 nan 4.420 nan 0.000 0.285 358 P C 0.443 177.791 177.300 0.080 0.000 1.280 358 P CA 0.533 63.653 63.100 0.032 0.000 0.862 358 P CB 1.506 33.204 31.700 -0.003 0.000 1.153 359 G N 0.016 108.878 108.800 0.103 0.000 2.347 359 G HA2 0.112 4.072 3.960 0.000 0.000 0.477 359 G HA3 0.112 4.072 3.960 0.000 0.000 0.477 359 G C -3.324 171.686 174.900 0.183 0.000 1.349 359 G CA -0.965 44.210 45.100 0.125 0.000 1.000 359 G HN 0.414 nan 8.290 nan 0.000 0.605 360 P HA 0.244 nan 4.420 nan 0.000 0.266 360 P C 0.385 177.865 177.300 0.300 0.000 1.195 360 P CA 0.091 63.276 63.100 0.142 0.000 0.768 360 P CB 0.127 31.888 31.700 0.101 0.000 0.838 361 H N 0.229 119.351 119.070 0.086 0.000 2.539 361 H HA -0.038 4.518 4.556 0.000 0.000 0.267 361 H C 0.642 176.022 175.328 0.086 0.000 0.982 361 H CA -0.094 56.013 56.048 0.098 0.000 1.146 361 H CB 0.153 29.972 29.762 0.096 0.000 1.382 361 H HN 0.450 nan 8.280 nan 0.000 0.577 362 D N 1.407 121.921 120.400 0.189 0.000 2.239 362 D HA -0.164 4.476 4.640 0.000 0.000 0.202 362 D C 1.804 178.144 176.300 0.066 0.000 0.993 362 D CA 1.207 55.275 54.000 0.113 0.000 0.874 362 D CB 0.001 40.854 40.800 0.088 0.000 0.922 362 D HN 0.441 nan 8.370 nan 0.000 0.464 363 A N -0.353 122.500 122.820 0.055 0.000 2.387 363 A HA 0.551 4.871 4.320 0.000 0.000 0.234 363 A C 2.009 179.541 177.584 -0.087 0.000 1.253 363 A CA 0.648 52.630 52.037 -0.091 0.000 0.894 363 A CB 0.046 18.927 19.000 -0.198 0.000 0.963 363 A HN 0.126 nan 8.150 nan 0.000 0.508 364 A N 1.732 124.593 122.820 0.067 0.000 1.917 364 A HA -0.087 4.233 4.320 0.000 0.000 0.219 364 A C -0.122 177.574 177.584 0.186 0.000 1.182 364 A CA 1.957 54.111 52.037 0.194 0.000 0.633 364 A CB -1.507 17.605 19.000 0.187 0.000 0.819 364 A HN 0.414 nan 8.150 nan 0.000 0.448 365 P HA -0.095 nan 4.420 nan 0.000 0.229 365 P C 1.162 178.466 177.300 0.007 0.000 1.150 365 P CA 0.474 63.608 63.100 0.056 0.000 0.765 365 P CB -0.089 31.623 31.700 0.019 0.000 0.783 366 L N -1.939 119.231 121.223 -0.089 0.000 2.093 366 L HA -0.088 4.252 4.340 0.000 0.000 0.208 366 L C 2.097 178.890 176.870 -0.128 0.000 1.085 366 L CA 1.695 56.432 54.840 -0.171 0.000 0.755 366 L CB -1.256 40.579 42.059 -0.374 0.000 0.904 366 L HN -0.110 nan 8.230 nan 0.000 0.435 367 F N 0.098 120.072 119.950 0.040 0.000 2.154 367 F HA -0.268 4.260 4.527 0.000 0.000 0.301 367 F C 2.290 178.144 175.800 0.090 0.000 1.087 367 F CA 1.458 59.512 58.000 0.090 0.000 1.274 367 F CB -0.803 38.280 39.000 0.138 0.000 1.009 367 F HN 0.205 nan 8.300 nan 0.000 0.485 368 D N -1.198 119.329 120.400 0.211 0.000 2.104 368 D HA -0.251 4.389 4.640 0.000 0.000 0.194 368 D C 2.031 178.333 176.300 0.002 0.000 0.994 368 D CA 1.846 55.906 54.000 0.100 0.000 0.830 368 D CB -0.819 40.025 40.800 0.073 0.000 0.959 368 D HN 0.372 nan 8.370 nan 0.000 0.452 369 H N -0.508 118.457 119.070 -0.175 0.000 2.421 369 H HA -0.126 4.431 4.556 0.000 0.000 0.298 369 H C 1.810 176.945 175.328 -0.321 0.000 1.087 369 H CA 1.116 56.944 56.048 -0.368 0.000 1.330 369 H CB -0.340 28.974 29.762 -0.746 0.000 1.388 369 H HN 0.056 nan 8.280 nan 0.000 0.526 370 F N 0.730 120.513 119.950 -0.278 0.000 2.102 370 F HA -0.146 4.382 4.527 0.000 0.000 0.298 370 F C 2.027 177.755 175.800 -0.120 0.000 1.105 370 F CA 1.292 59.284 58.000 -0.014 0.000 1.239 370 F CB -0.494 38.573 39.000 0.112 0.000 0.991 370 F HN 0.183 nan 8.300 nan 0.000 0.474 371 I N 0.128 120.571 120.570 -0.212 0.000 2.361 371 I HA -0.249 3.922 4.170 0.000 0.000 0.251 371 I C 2.297 178.178 176.117 -0.393 0.000 1.133 371 I CA 1.422 62.498 61.300 -0.374 0.000 1.413 371 I CB -0.969 36.954 38.000 -0.129 0.000 1.073 371 I HN 0.303 nan 8.210 nan 0.000 0.424 372 E N 1.100 121.114 120.200 -0.311 0.000 2.031 372 E HA -0.202 4.148 4.350 0.000 0.000 0.193 372 E C 2.443 178.857 176.600 -0.310 0.000 0.994 372 E CA 1.076 57.304 56.400 -0.286 0.000 0.800 372 E CB -0.015 29.481 29.700 -0.340 0.000 0.752 372 E HN 0.384 nan 8.360 nan 0.000 0.447 373 L N 0.672 121.659 121.223 -0.392 0.000 2.042 373 L HA -0.244 4.096 4.340 0.000 0.000 0.210 373 L C 2.440 179.178 176.870 -0.221 0.000 1.076 373 L CA 1.042 55.710 54.840 -0.285 0.000 0.749 373 L CB -0.371 41.532 42.059 -0.261 0.000 0.893 373 L HN 0.275 nan 8.230 nan 0.000 0.432 374 I N -0.384 119.955 120.570 -0.385 0.000 2.179 374 I HA -0.292 3.878 4.170 0.000 0.000 0.242 374 I C 2.430 178.350 176.117 -0.328 0.000 1.088 374 I CA 1.360 62.400 61.300 -0.433 0.000 1.357 374 I CB -0.260 37.256 38.000 -0.805 0.000 1.051 374 I HN 0.282 nan 8.210 nan 0.000 0.409 375 E N 0.505 120.469 120.200 -0.393 0.000 2.058 375 E HA -0.332 4.018 4.350 0.000 0.000 0.194 375 E C 2.126 178.665 176.600 -0.102 0.000 0.997 375 E CA 1.695 57.963 56.400 -0.220 0.000 0.801 375 E CB -0.228 29.385 29.700 -0.146 0.000 0.746 375 E HN 0.548 nan 8.360 nan 0.000 0.450 376 Q N 0.300 120.040 119.800 -0.100 0.000 2.084 376 Q HA -0.268 4.072 4.340 0.000 0.000 0.202 376 Q C 2.134 178.126 176.000 -0.014 0.000 0.978 376 Q CA 1.583 57.354 55.803 -0.053 0.000 0.844 376 Q CB -0.451 28.253 28.738 -0.057 0.000 0.898 376 Q HN 0.396 nan 8.270 nan 0.000 0.426 377 Y N 1.178 121.410 120.300 -0.113 0.000 2.165 377 Y HA -0.127 4.423 4.550 0.000 0.000 0.286 377 Y C 1.921 177.789 175.900 -0.054 0.000 1.155 377 Y CA 1.887 59.941 58.100 -0.077 0.000 1.164 377 Y CB -0.028 38.377 38.460 -0.090 0.000 0.978 377 Y HN 0.052 nan 8.280 nan 0.000 0.513 378 R N 0.198 120.658 120.500 -0.066 0.000 2.285 378 R HA -0.100 4.240 4.340 0.000 0.000 0.213 378 R C 2.157 178.398 176.300 -0.100 0.000 1.068 378 R CA 0.863 56.911 56.100 -0.086 0.000 1.004 378 R CB -0.077 30.244 30.300 0.036 0.000 0.873 378 R HN 0.360 nan 8.270 nan 0.000 0.467 379 K N 0.133 120.473 120.400 -0.099 0.000 1.995 379 K HA -0.009 4.311 4.320 0.000 0.000 0.207 379 K C 0.671 177.211 176.600 -0.099 0.000 1.041 379 K CA 1.093 57.336 56.287 -0.074 0.000 0.942 379 K CB 0.063 32.530 32.500 -0.054 0.000 0.731 379 K HN 0.036 nan 8.250 nan 0.000 0.439 380 T N 0.000 114.475 114.554 -0.131 0.000 3.816 380 T HA 0.000 4.350 4.350 0.000 0.000 0.228 380 T CA 0.000 62.019 62.100 -0.135 0.000 1.349 380 T CB 0.000 68.798 68.868 -0.116 0.000 0.612 380 T HN 0.000 nan 8.240 nan 0.000 0.658