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 2z0l_1_E DATA FIRST_RESID 2 DATA SEQUENCE ETTQTLRFKT KALAVLSKCY DHAQTHLKGG VLQVNLLSVN YGGPRLAAVA DATA SEQUENCE NAGTAGLISF EVSPDAVAEW QNHQSPEEAP AAVSFRNLAY GRTCVLGKEL DATA SEQUENCE FGSAVEQASL QFYKRPQGGS RPEFVKLTXE YDDKVSKSHH TCALXPYXPP DATA SEQUENCE ASDRLRNEQX IGQVLLXPKT ASSLQKWARQ QGSGGVKVTL NPDLYVTTYT DATA SEQUENCE SGEACLTLDY KPLSVGPYEA FTGPVAKAQD VGAVEAHVVC SVAADSLAAA DATA SEQUENCE LSLCRIPAVS VPILRFYRSG IIAVVAGLLT SAGDLPLDLS VILFNHAS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.695 176.600 0.159 0.000 1.382 2 E CA 0.000 56.428 56.400 0.046 0.000 0.976 2 E CB 0.000 29.747 29.700 0.078 0.000 0.812 3 T N 3.232 117.868 114.554 0.136 0.000 2.817 3 T HA 0.070 4.420 4.350 -0.000 0.000 0.295 3 T C 1.350 176.211 174.700 0.268 0.000 0.958 3 T CA 0.762 63.010 62.100 0.245 0.000 1.157 3 T CB 0.959 69.956 68.868 0.216 0.000 0.898 3 T HN 0.620 nan 8.240 nan 0.000 0.536 4 T N 1.791 116.491 114.554 0.243 0.000 2.904 4 T HA 0.177 4.527 4.350 -0.000 0.000 0.243 4 T C 0.487 175.168 174.700 -0.032 0.000 1.024 4 T CA 0.165 62.353 62.100 0.146 0.000 1.158 4 T CB 0.166 69.118 68.868 0.140 0.000 0.867 4 T HN 0.420 nan 8.240 nan 0.000 0.429 5 Q N 0.097 119.879 119.800 -0.029 0.000 2.458 5 Q HA 0.753 5.093 4.340 -0.000 0.000 0.282 5 Q C -1.434 174.467 176.000 -0.165 0.000 1.106 5 Q CA -0.528 55.088 55.803 -0.312 0.000 0.814 5 Q CB 2.552 31.148 28.738 -0.237 0.000 1.425 5 Q HN 0.306 nan 8.270 nan 0.000 0.437 6 T N 1.051 115.352 114.554 -0.423 0.000 2.971 6 T HA 0.641 4.991 4.350 -0.000 0.000 0.304 6 T C -1.758 172.923 174.700 -0.031 0.000 1.038 6 T CA -0.482 61.532 62.100 -0.143 0.000 1.007 6 T CB 0.954 69.727 68.868 -0.158 0.000 1.055 6 T HN 0.375 nan 8.240 nan 0.000 0.451 7 L N 3.378 124.702 121.223 0.167 0.000 2.406 7 L HA 0.667 5.007 4.340 -0.000 0.000 0.272 7 L C -0.908 175.962 176.870 -0.001 0.000 0.980 7 L CA -0.363 54.592 54.840 0.191 0.000 0.831 7 L CB 1.348 43.598 42.059 0.318 0.000 1.253 7 L HN 0.521 nan 8.230 nan 0.000 0.406 8 R N 4.290 124.739 120.500 -0.086 0.000 2.534 8 R HA 0.547 4.887 4.340 -0.000 0.000 0.301 8 R C -1.429 174.773 176.300 -0.163 0.000 0.961 8 R CA -0.599 55.470 56.100 -0.051 0.000 0.871 8 R CB 1.755 32.065 30.300 0.016 0.000 1.170 8 R HN 0.414 nan 8.270 nan 0.000 0.446 9 F N 1.593 121.578 119.950 0.058 0.000 2.399 9 F HA 0.372 4.899 4.527 -0.000 0.000 0.328 9 F C 1.070 176.891 175.800 0.036 0.000 1.084 9 F CA -0.585 57.445 58.000 0.049 0.000 1.053 9 F CB 0.963 39.980 39.000 0.029 0.000 1.209 9 F HN 0.129 nan 8.300 nan 0.000 0.502 10 K N 0.206 120.742 120.400 0.228 0.000 2.286 10 K HA 0.118 4.438 4.320 -0.000 0.000 0.256 10 K C -0.099 176.574 176.600 0.120 0.000 0.999 10 K CA -0.200 56.169 56.287 0.138 0.000 0.908 10 K CB 0.116 32.685 32.500 0.116 0.000 0.981 10 K HN 0.549 nan 8.250 nan 0.000 0.500 11 T N 3.603 118.205 114.554 0.079 0.000 2.778 11 T HA -0.038 4.312 4.350 -0.000 0.000 0.282 11 T C 0.203 174.935 174.700 0.052 0.000 0.983 11 T CA 0.451 62.585 62.100 0.057 0.000 1.193 11 T CB -0.143 68.751 68.868 0.044 0.000 0.938 11 T HN 0.520 nan 8.240 nan 0.000 0.523 12 K N 0.434 120.855 120.400 0.036 0.000 3.048 12 K HA -0.318 4.002 4.320 -0.000 0.000 0.274 12 K C 1.589 178.214 176.600 0.041 0.000 1.098 12 K CA 0.590 56.894 56.287 0.027 0.000 0.807 12 K CB -1.919 30.600 32.500 0.032 0.000 1.217 12 K HN 0.748 nan 8.250 nan 0.000 0.477 13 A N 0.983 123.839 122.820 0.060 0.000 1.908 13 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 13 A C 2.080 179.694 177.584 0.050 0.000 1.181 13 A CA 1.605 53.690 52.037 0.081 0.000 0.627 13 A CB -0.230 18.863 19.000 0.156 0.000 0.818 13 A HN 0.336 nan 8.150 nan 0.000 0.445 14 L N -1.291 119.917 121.223 -0.025 0.000 2.375 14 L HA 0.036 4.376 4.340 -0.000 0.000 0.215 14 L C 2.893 179.823 176.870 0.101 0.000 1.108 14 L CA 0.579 55.413 54.840 -0.010 0.000 0.830 14 L CB -0.534 41.337 42.059 -0.313 0.000 0.959 14 L HN 0.403 nan 8.230 nan 0.000 0.457 15 A N 0.878 123.725 122.820 0.045 0.000 1.933 15 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 15 A C 2.246 179.887 177.584 0.095 0.000 1.175 15 A CA 1.809 53.885 52.037 0.066 0.000 0.628 15 A CB -0.881 18.142 19.000 0.038 0.000 0.814 15 A HN 0.312 nan 8.150 nan 0.000 0.444 16 V N -2.343 117.622 119.914 0.084 0.000 3.330 16 V HA -0.023 4.097 4.120 -0.000 0.000 0.273 16 V C 1.449 177.602 176.094 0.098 0.000 1.179 16 V CA 1.684 64.031 62.300 0.079 0.000 1.174 16 V CB -0.892 30.968 31.823 0.062 0.000 0.794 16 V HN 0.452 nan 8.190 nan 0.000 0.527 17 L N -0.115 121.196 121.223 0.148 0.000 2.728 17 L HA 0.237 4.577 4.340 -0.000 0.000 0.238 17 L C 2.438 179.438 176.870 0.215 0.000 1.143 17 L CA 0.674 55.621 54.840 0.178 0.000 0.937 17 L CB -0.002 42.189 42.059 0.219 0.000 1.225 17 L HN 0.341 nan 8.230 nan 0.000 0.507 18 S N 1.235 117.046 115.700 0.185 0.000 2.372 18 S HA -0.253 4.217 4.470 -0.000 0.000 0.227 18 S C 1.973 176.673 174.600 0.166 0.000 1.044 18 S CA 1.902 60.208 58.200 0.176 0.000 1.050 18 S CB 0.080 63.357 63.200 0.128 0.000 0.901 18 S HN 0.432 nan 8.310 nan 0.000 0.447 19 K N -0.203 120.273 120.400 0.127 0.000 2.097 19 K HA -0.025 4.295 4.320 -0.000 0.000 0.205 19 K C 2.433 179.110 176.600 0.129 0.000 1.050 19 K CA 1.398 57.745 56.287 0.101 0.000 0.938 19 K CB -0.424 32.110 32.500 0.057 0.000 0.718 19 K HN 0.438 nan 8.250 nan 0.000 0.442 20 C N -0.026 119.374 119.300 0.167 0.000 2.436 20 C HA -0.136 4.324 4.460 -0.000 0.000 0.277 20 C C 2.470 177.605 174.990 0.242 0.000 1.241 20 C CA 0.362 59.526 59.018 0.243 0.000 1.721 20 C CB -0.807 27.094 27.740 0.269 0.000 2.043 20 C HN 0.461 nan 8.230 nan 0.000 0.472 21 Y N 2.155 122.468 120.300 0.021 0.000 2.165 21 Y HA -0.218 4.332 4.550 -0.000 0.000 0.286 21 Y C 2.201 177.974 175.900 -0.213 0.000 1.155 21 Y CA 2.081 59.918 58.100 -0.439 0.000 1.164 21 Y CB -0.444 37.681 38.460 -0.559 0.000 0.978 21 Y HN 0.346 nan 8.280 nan 0.000 0.513 22 D N -1.190 119.272 120.400 0.103 0.000 2.182 22 D HA -0.222 4.418 4.640 -0.000 0.000 0.201 22 D C 1.886 178.190 176.300 0.007 0.000 0.986 22 D CA 1.771 55.815 54.000 0.073 0.000 0.847 22 D CB -0.474 40.393 40.800 0.112 0.000 0.942 22 D HN 0.504 nan 8.370 nan 0.000 0.467 23 H N 0.210 119.233 119.070 -0.078 0.000 2.457 23 H HA 0.096 4.652 4.556 -0.000 0.000 0.294 23 H C 1.433 176.692 175.328 -0.116 0.000 1.064 23 H CA 1.680 57.688 56.048 -0.067 0.000 1.330 23 H CB 0.118 29.866 29.762 -0.024 0.000 1.395 23 H HN 0.073 nan 8.280 nan 0.000 0.541 24 A N 0.035 122.656 122.820 -0.331 0.000 2.343 24 A HA 0.062 4.382 4.320 -0.000 0.000 0.223 24 A C 2.141 179.433 177.584 -0.486 0.000 1.214 24 A CA 0.326 52.109 52.037 -0.422 0.000 0.900 24 A CB -0.151 18.603 19.000 -0.411 0.000 0.942 24 A HN 0.655 nan 8.150 nan 0.000 0.507 25 Q N 0.602 120.037 119.800 -0.608 0.000 2.133 25 Q HA -0.264 4.076 4.340 -0.000 0.000 0.208 25 Q C 1.730 177.574 176.000 -0.261 0.000 0.991 25 Q CA 2.501 57.981 55.803 -0.538 0.000 0.867 25 Q CB -1.591 26.988 28.738 -0.265 0.000 0.911 25 Q HN 0.531 nan 8.270 nan 0.000 0.417 26 T N -1.617 112.820 114.554 -0.196 0.000 2.720 26 T HA -0.224 4.126 4.350 -0.000 0.000 0.268 26 T C 1.314 175.881 174.700 -0.222 0.000 1.037 26 T CA 1.758 63.746 62.100 -0.186 0.000 1.144 26 T CB -0.581 68.161 68.868 -0.210 0.000 0.864 26 T HN 0.511 nan 8.240 nan 0.000 0.444 27 H N 0.871 119.824 119.070 -0.196 0.000 2.372 27 H HA 0.321 4.877 4.556 -0.000 0.000 0.301 27 H C 2.176 177.406 175.328 -0.164 0.000 1.065 27 H CA 1.031 56.980 56.048 -0.165 0.000 1.364 27 H CB -0.265 29.391 29.762 -0.176 0.000 1.406 27 H HN 0.190 nan 8.280 nan 0.000 0.521 28 L N 0.565 121.714 121.223 -0.122 0.000 2.275 28 L HA -0.154 4.186 4.340 -0.000 0.000 0.215 28 L C 2.393 179.222 176.870 -0.068 0.000 1.119 28 L CA 0.951 55.696 54.840 -0.158 0.000 0.790 28 L CB -0.266 41.542 42.059 -0.417 0.000 0.919 28 L HN 0.254 nan 8.230 nan 0.000 0.443 29 K N 0.787 121.147 120.400 -0.066 0.000 2.032 29 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 29 K C 1.899 178.496 176.600 -0.006 0.000 1.048 29 K CA 1.628 57.906 56.287 -0.015 0.000 0.927 29 K CB -0.311 32.171 32.500 -0.030 0.000 0.712 29 K HN 0.345 nan 8.250 nan 0.000 0.441 30 G N -0.162 108.626 108.800 -0.019 0.000 2.848 30 G HA2 0.034 3.994 3.960 -0.000 0.000 0.208 30 G HA3 0.034 3.994 3.960 -0.000 0.000 0.208 30 G C 0.643 175.545 174.900 0.004 0.000 1.152 30 G CA 0.418 45.513 45.100 -0.007 0.000 0.789 30 G HN 0.455 nan 8.290 nan 0.000 0.531 31 G N -0.505 108.296 108.800 0.002 0.000 2.582 31 G HA2 0.502 4.462 3.960 -0.000 0.000 0.232 31 G HA3 0.502 4.462 3.960 -0.000 0.000 0.232 31 G C -0.476 174.421 174.900 -0.006 0.000 1.458 31 G CA 0.459 45.561 45.100 0.003 0.000 1.062 31 G HN 0.889 nan 8.290 nan 0.000 0.566 32 V N -2.582 117.317 119.914 -0.026 0.000 2.925 32 V HA 0.714 4.834 4.120 -0.000 0.000 0.311 32 V C -0.537 175.469 176.094 -0.147 0.000 1.104 32 V CA -1.147 61.103 62.300 -0.083 0.000 0.954 32 V CB 1.641 33.420 31.823 -0.074 0.000 1.022 32 V HN 0.574 nan 8.190 nan 0.000 0.427 33 L N 3.038 124.041 121.223 -0.366 0.000 2.334 33 L HA 0.681 5.021 4.340 -0.000 0.000 0.277 33 L C -0.085 176.483 176.870 -0.504 0.000 1.075 33 L CA -0.042 54.511 54.840 -0.479 0.000 0.804 33 L CB 1.502 43.031 42.059 -0.884 0.000 1.174 33 L HN 0.911 nan 8.230 nan 0.000 0.438 34 Q N 1.967 121.655 119.800 -0.186 0.000 2.340 34 Q HA 0.503 4.843 4.340 -0.000 0.000 0.276 34 Q C -1.933 174.103 176.000 0.060 0.000 1.048 34 Q CA -0.621 55.146 55.803 -0.059 0.000 0.832 34 Q CB 2.934 31.651 28.738 -0.035 0.000 1.373 34 Q HN 0.391 nan 8.270 nan 0.000 0.409 35 V N 3.899 123.862 119.914 0.082 0.000 2.384 35 V HA 0.344 4.464 4.120 -0.000 0.000 0.287 35 V C -0.220 175.855 176.094 -0.031 0.000 1.020 35 V CA -0.880 61.456 62.300 0.060 0.000 0.850 35 V CB 1.517 33.393 31.823 0.088 0.000 0.987 35 V HN 0.693 nan 8.190 nan 0.000 0.436 36 N N 3.888 122.558 118.700 -0.049 0.000 2.422 36 N HA 0.265 5.005 4.740 -0.000 0.000 0.264 36 N C 0.194 175.602 175.510 -0.170 0.000 1.063 36 N CA -0.298 52.709 53.050 -0.072 0.000 0.959 36 N CB 1.831 40.296 38.487 -0.038 0.000 1.087 36 N HN 0.480 nan 8.380 nan 0.000 0.483 37 L N 3.956 125.099 121.223 -0.134 0.000 2.354 37 L HA 0.113 4.453 4.340 -0.000 0.000 0.212 37 L C 1.937 178.703 176.870 -0.174 0.000 1.091 37 L CA 0.388 55.132 54.840 -0.160 0.000 0.828 37 L CB -0.368 41.683 42.059 -0.013 0.000 0.973 37 L HN 0.473 nan 8.230 nan 0.000 0.461 38 L N -0.145 120.993 121.223 -0.141 0.000 1.989 38 L HA -0.233 4.107 4.340 -0.000 0.000 0.211 38 L C 2.707 179.346 176.870 -0.385 0.000 1.071 38 L CA 2.059 56.793 54.840 -0.177 0.000 0.749 38 L CB -1.479 40.524 42.059 -0.094 0.000 0.890 38 L HN 0.423 nan 8.230 nan 0.000 0.431 39 S N -1.023 114.426 115.700 -0.418 0.000 2.461 39 S HA -0.212 4.258 4.470 -0.000 0.000 0.249 39 S C 1.958 176.148 174.600 -0.684 0.000 1.012 39 S CA 1.280 59.054 58.200 -0.710 0.000 0.982 39 S CB -1.321 61.762 63.200 -0.195 0.000 0.764 39 S HN 0.220 nan 8.310 nan 0.000 0.506 40 V N 3.832 123.459 119.914 -0.478 0.000 2.453 40 V HA -0.318 3.802 4.120 -0.000 0.000 0.252 40 V C 2.550 178.472 176.094 -0.287 0.000 1.068 40 V CA 2.090 64.163 62.300 -0.378 0.000 1.070 40 V CB -1.500 30.144 31.823 -0.298 0.000 0.664 40 V HN 0.762 nan 8.190 nan 0.000 0.461 41 N N 0.947 119.437 118.700 -0.350 0.000 2.069 41 N HA -0.195 4.545 4.740 -0.000 0.000 0.191 41 N C 0.834 176.266 175.510 -0.129 0.000 1.031 41 N CA 1.684 54.606 53.050 -0.213 0.000 0.852 41 N CB -0.770 37.604 38.487 -0.189 0.000 1.018 41 N HN 0.710 nan 8.380 nan 0.000 0.423 42 Y N -1.584 118.699 120.300 -0.028 0.000 2.504 42 Y HA 0.751 5.301 4.550 -0.000 0.000 0.339 42 Y C 1.338 177.219 175.900 -0.032 0.000 0.974 42 Y CA -1.170 56.917 58.100 -0.021 0.000 1.232 42 Y CB 0.704 39.156 38.460 -0.013 0.000 1.108 42 Y HN 0.283 nan 8.280 nan 0.000 0.509 43 G N 1.492 110.353 108.800 0.102 0.000 4.365 43 G HA2 0.110 4.070 3.960 -0.000 0.000 0.214 43 G HA3 0.110 4.070 3.960 -0.000 0.000 0.214 43 G C 0.394 175.278 174.900 -0.026 0.000 1.450 43 G CA -0.006 45.128 45.100 0.058 0.000 0.937 43 G HN 1.894 nan 8.290 nan 0.000 0.625 44 G N -0.524 108.213 108.800 -0.105 0.000 2.367 44 G HA2 0.573 4.533 3.960 -0.000 0.000 0.272 44 G HA3 0.573 4.533 3.960 -0.000 0.000 0.272 44 G C -3.429 171.254 174.900 -0.363 0.000 1.271 44 G CA 0.363 45.324 45.100 -0.233 0.000 0.893 44 G HN 0.766 nan 8.290 nan 0.000 0.485 45 P HA 0.538 nan 4.420 nan 0.000 0.274 45 P C -0.799 176.334 177.300 -0.279 0.000 1.237 45 P CA -0.180 62.535 63.100 -0.641 0.000 0.793 45 P CB 0.605 31.609 31.700 -1.160 0.000 0.977 46 R N 1.241 121.638 120.500 -0.171 0.000 2.468 46 R HA 0.425 4.765 4.340 -0.000 0.000 0.302 46 R C -0.957 175.394 176.300 0.085 0.000 1.041 46 R CA -0.925 55.174 56.100 -0.001 0.000 0.899 46 R CB 0.997 31.308 30.300 0.018 0.000 1.167 46 R HN 0.384 nan 8.270 nan 0.000 0.483 47 L N 2.609 123.963 121.223 0.219 0.000 2.326 47 L HA 0.711 5.051 4.340 -0.000 0.000 0.278 47 L C -0.778 176.253 176.870 0.268 0.000 1.092 47 L CA 0.316 55.334 54.840 0.297 0.000 0.810 47 L CB 1.316 43.675 42.059 0.500 0.000 1.153 47 L HN 0.786 nan 8.230 nan 0.000 0.439 48 A N 4.067 127.027 122.820 0.233 0.000 2.589 48 A HA 0.837 5.157 4.320 -0.000 0.000 0.296 48 A C -1.309 176.402 177.584 0.212 0.000 1.062 48 A CA -0.231 51.953 52.037 0.245 0.000 0.686 48 A CB 1.087 20.176 19.000 0.149 0.000 1.282 48 A HN 1.125 nan 8.150 nan 0.000 0.404 49 A N 0.868 123.856 122.820 0.281 0.000 2.260 49 A HA 0.675 4.995 4.320 -0.000 0.000 0.314 49 A C 0.032 177.684 177.584 0.113 0.000 1.257 49 A CA 0.011 52.151 52.037 0.172 0.000 0.871 49 A CB 0.272 19.381 19.000 0.182 0.000 1.166 49 A HN 2.240 nan 8.150 nan 0.000 0.522 50 V N 0.448 120.393 119.914 0.050 0.000 2.604 50 V HA 0.986 5.106 4.120 -0.000 0.000 0.305 50 V C -0.152 175.954 176.094 0.021 0.000 1.043 50 V CA 0.057 62.381 62.300 0.040 0.000 0.888 50 V CB 0.948 32.793 31.823 0.037 0.000 0.995 50 V HN 1.899 nan 8.190 nan 0.000 0.429 51 A N 3.895 126.728 122.820 0.021 0.000 2.588 51 A HA 0.744 5.064 4.320 -0.000 0.000 0.290 51 A C -0.820 176.785 177.584 0.035 0.000 1.136 51 A CA -1.006 51.044 52.037 0.023 0.000 0.681 51 A CB 1.463 20.471 19.000 0.013 0.000 1.282 51 A HN 0.840 nan 8.150 nan 0.000 0.421 52 N N 0.361 119.091 118.700 0.050 0.000 2.530 52 N HA 0.552 5.292 4.740 -0.000 0.000 0.277 52 N C -0.466 175.088 175.510 0.072 0.000 1.168 52 N CA 0.388 53.477 53.050 0.064 0.000 0.979 52 N CB 1.637 40.164 38.487 0.067 0.000 1.141 52 N HN 0.909 nan 8.380 nan 0.000 0.459 53 A N 0.842 123.685 122.820 0.038 0.000 2.375 53 A HA 0.696 5.016 4.320 -0.000 0.000 0.291 53 A C 0.668 178.260 177.584 0.013 0.000 1.160 53 A CA 0.011 52.053 52.037 0.008 0.000 0.747 53 A CB 0.327 19.245 19.000 -0.135 0.000 1.170 53 A HN 0.856 nan 8.150 nan 0.000 0.458 54 G N 1.604 110.432 108.800 0.047 0.000 2.697 54 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.240 54 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.240 54 G C 0.835 175.740 174.900 0.009 0.000 1.346 54 G CA 0.305 45.411 45.100 0.010 0.000 0.887 54 G HN 1.223 nan 8.290 nan 0.000 0.569 55 T N 0.613 115.150 114.554 -0.028 0.000 2.915 55 T HA 0.331 4.681 4.350 -0.000 0.000 0.269 55 T C 1.399 176.129 174.700 0.050 0.000 1.071 55 T CA 2.428 64.522 62.100 -0.010 0.000 1.132 55 T CB -0.126 68.695 68.868 -0.080 0.000 0.878 55 T HN 1.901 nan 8.240 nan 0.000 0.479 56 A N 0.732 123.582 122.820 0.049 0.000 3.453 56 A HA 0.649 4.969 4.320 -0.000 0.000 0.262 56 A C 0.206 177.894 177.584 0.173 0.000 1.026 56 A CA -0.374 51.779 52.037 0.193 0.000 0.938 56 A CB 0.328 19.464 19.000 0.227 0.000 1.246 56 A HN 0.376 nan 8.150 nan 0.000 0.546 57 G N -0.331 108.535 108.800 0.110 0.000 2.659 57 G HA2 0.615 4.575 3.960 -0.000 0.000 0.296 57 G HA3 0.615 4.575 3.960 -0.000 0.000 0.296 57 G C -1.853 173.036 174.900 -0.018 0.000 1.369 57 G CA -0.631 44.417 45.100 -0.087 0.000 0.937 57 G HN 0.713 nan 8.290 nan 0.000 0.485 58 L N 1.755 122.881 121.223 -0.162 0.000 2.372 58 L HA 0.616 4.956 4.340 -0.000 0.000 0.274 58 L C -0.509 176.313 176.870 -0.080 0.000 0.988 58 L CA -0.744 54.085 54.840 -0.018 0.000 0.833 58 L CB 1.253 43.380 42.059 0.115 0.000 1.236 58 L HN 0.460 nan 8.230 nan 0.000 0.410 59 I N 3.109 123.651 120.570 -0.048 0.000 2.395 59 I HA 0.354 4.524 4.170 -0.000 0.000 0.289 59 I C 0.296 176.410 176.117 -0.005 0.000 1.023 59 I CA -0.178 61.088 61.300 -0.058 0.000 1.350 59 I CB 1.510 39.465 38.000 -0.074 0.000 1.409 59 I HN 0.629 nan 8.210 nan 0.000 0.507 60 S N 6.887 122.587 115.700 -0.001 0.000 2.653 60 S HA 0.357 4.827 4.470 -0.000 0.000 0.272 60 S C -0.730 173.903 174.600 0.054 0.000 1.221 60 S CA -0.544 57.677 58.200 0.034 0.000 1.149 60 S CB 0.128 63.334 63.200 0.009 0.000 1.029 60 S HN 0.428 nan 8.310 nan 0.000 0.481 61 F N 4.749 124.668 119.950 -0.051 0.000 2.515 61 F HA 0.408 4.935 4.527 -0.000 0.000 0.353 61 F C 0.577 176.372 175.800 -0.009 0.000 1.213 61 F CA -0.220 57.739 58.000 -0.068 0.000 1.194 61 F CB 0.141 39.073 39.000 -0.114 0.000 1.488 61 F HN 0.500 nan 8.300 nan 0.000 0.619 62 E N 3.394 123.517 120.200 -0.129 0.000 2.242 62 E HA 0.354 4.704 4.350 -0.000 0.000 0.275 62 E C -0.922 175.628 176.600 -0.083 0.000 1.002 62 E CA -0.750 55.629 56.400 -0.035 0.000 0.841 62 E CB 2.570 32.261 29.700 -0.015 0.000 1.109 62 E HN 0.193 nan 8.360 nan 0.000 0.394 63 V N 2.194 122.151 119.914 0.071 0.000 2.347 63 V HA 0.075 4.195 4.120 -0.000 0.000 0.280 63 V C 0.484 176.646 176.094 0.113 0.000 1.021 63 V CA -0.587 61.778 62.300 0.109 0.000 0.847 63 V CB 1.371 33.343 31.823 0.249 0.000 0.990 63 V HN 0.615 nan 8.190 nan 0.000 0.444 64 S N 6.222 121.961 115.700 0.066 0.000 2.558 64 S HA 0.067 4.537 4.470 -0.000 0.000 0.293 64 S C -1.187 173.474 174.600 0.102 0.000 1.292 64 S CA -0.480 57.759 58.200 0.065 0.000 1.063 64 S CB 0.810 64.036 63.200 0.043 0.000 0.831 64 S HN 0.635 nan 8.310 nan 0.000 0.499 65 P HA -0.123 nan 4.420 nan 0.000 0.220 65 P C 0.835 178.171 177.300 0.060 0.000 1.144 65 P CA 1.093 64.222 63.100 0.049 0.000 0.800 65 P CB -0.017 31.692 31.700 0.015 0.000 0.772 66 D N -0.218 120.225 120.400 0.072 0.000 2.178 66 D HA -0.137 4.503 4.640 -0.000 0.000 0.201 66 D C 1.732 178.095 176.300 0.106 0.000 0.980 66 D CA 1.136 55.179 54.000 0.072 0.000 0.842 66 D CB -0.729 40.108 40.800 0.062 0.000 0.948 66 D HN 0.143 nan 8.370 nan 0.000 0.472 67 A N 1.186 124.101 122.820 0.159 0.000 2.125 67 A HA 0.019 4.339 4.320 -0.000 0.000 0.219 67 A C 1.411 179.180 177.584 0.309 0.000 1.156 67 A CA 0.304 52.490 52.037 0.249 0.000 0.671 67 A CB -0.410 18.780 19.000 0.316 0.000 0.794 67 A HN 0.142 nan 8.150 nan 0.000 0.459 68 V N -0.625 119.382 119.914 0.156 0.000 2.637 68 V HA 0.326 4.446 4.120 -0.000 0.000 0.296 68 V C 1.384 177.486 176.094 0.014 0.000 1.046 68 V CA 0.424 62.703 62.300 -0.035 0.000 1.066 68 V CB 1.103 32.855 31.823 -0.118 0.000 0.968 68 V HN 0.436 nan 8.190 nan 0.000 0.483 69 A N 3.709 126.523 122.820 -0.010 0.000 1.963 69 A HA 0.321 4.641 4.320 -0.000 0.000 0.207 69 A C 0.754 178.357 177.584 0.032 0.000 1.243 69 A CA 0.345 52.401 52.037 0.032 0.000 0.728 69 A CB 0.263 19.292 19.000 0.049 0.000 0.895 69 A HN 0.782 nan 8.150 nan 0.000 0.467 70 E N -1.227 118.988 120.200 0.025 0.000 2.321 70 E HA 0.369 4.719 4.350 -0.000 0.000 0.281 70 E C -2.056 174.620 176.600 0.127 0.000 0.910 70 E CA -0.734 55.703 56.400 0.063 0.000 0.770 70 E CB 1.435 31.159 29.700 0.039 0.000 1.225 70 E HN 0.448 nan 8.360 nan 0.000 0.417 71 W N 5.141 126.399 121.300 -0.070 0.000 2.819 71 W HA 0.504 5.164 4.660 -0.000 0.000 0.337 71 W C -1.727 174.753 176.519 -0.066 0.000 1.077 71 W CA -0.480 56.816 57.345 -0.081 0.000 1.226 71 W CB 2.081 31.489 29.460 -0.086 0.000 1.419 71 W HN 0.577 nan 8.180 nan 0.000 0.502 72 Q N 4.285 123.484 119.800 -1.001 0.000 2.275 72 Q HA 0.109 4.449 4.340 -0.000 0.000 0.258 72 Q C -1.234 173.961 176.000 -1.341 0.000 0.960 72 Q CA -0.582 54.672 55.803 -0.916 0.000 0.801 72 Q CB 2.443 30.914 28.738 -0.446 0.000 1.302 72 Q HN 0.392 nan 8.270 nan 0.000 0.433 73 N N 0.682 118.805 118.700 -0.962 0.000 2.419 73 N HA 0.259 4.999 4.740 -0.000 0.000 0.277 73 N C -0.388 174.925 175.510 -0.329 0.000 1.006 73 N CA 0.072 52.730 53.050 -0.653 0.000 0.923 73 N CB 0.728 39.066 38.487 -0.249 0.000 1.140 73 N HN 0.594 nan 8.380 nan 0.000 0.488 74 H N 0.314 119.288 119.070 -0.160 0.000 2.740 74 H HA 0.230 4.786 4.556 -0.000 0.000 0.265 74 H C 0.031 175.330 175.328 -0.049 0.000 0.978 74 H CA -0.242 55.752 56.048 -0.090 0.000 1.198 74 H CB 0.923 30.642 29.762 -0.072 0.000 1.467 74 H HN 0.449 nan 8.280 nan 0.000 0.511 75 Q N 1.406 121.237 119.800 0.052 0.000 2.318 75 Q HA 0.195 4.535 4.340 -0.000 0.000 0.222 75 Q C 0.125 176.138 176.000 0.022 0.000 1.003 75 Q CA -0.547 55.277 55.803 0.036 0.000 0.936 75 Q CB 1.421 30.172 28.738 0.020 0.000 1.204 75 Q HN 0.254 nan 8.270 nan 0.000 0.524 76 S N -0.079 115.630 115.700 0.015 0.000 2.584 76 S HA 0.174 4.644 4.470 -0.000 0.000 0.273 76 S C -2.104 172.500 174.600 0.007 0.000 1.311 76 S CA -1.262 56.944 58.200 0.010 0.000 1.034 76 S CB 1.000 64.203 63.200 0.005 0.000 0.939 76 S HN 0.357 nan 8.310 nan 0.000 0.513 77 P HA -0.139 nan 4.420 nan 0.000 0.218 77 P C 0.907 178.205 177.300 -0.003 0.000 1.146 77 P CA 1.327 64.433 63.100 0.009 0.000 0.820 77 P CB 0.048 31.754 31.700 0.010 0.000 0.778 78 E N -0.678 119.518 120.200 -0.007 0.000 2.076 78 E HA -0.135 4.215 4.350 -0.000 0.000 0.190 78 E C 1.964 178.548 176.600 -0.027 0.000 0.979 78 E CA 0.850 57.241 56.400 -0.015 0.000 0.807 78 E CB -0.255 29.437 29.700 -0.013 0.000 0.761 78 E HN 0.385 nan 8.360 nan 0.000 0.454 79 E N 1.028 121.214 120.200 -0.024 0.000 2.028 79 E HA 0.014 4.364 4.350 -0.000 0.000 0.190 79 E C 0.673 177.242 176.600 -0.051 0.000 0.984 79 E CA 0.319 56.697 56.400 -0.037 0.000 0.800 79 E CB -0.063 29.625 29.700 -0.020 0.000 0.758 79 E HN 0.145 nan 8.360 nan 0.000 0.448 80 A N 2.625 125.429 122.820 -0.025 0.000 2.624 80 A HA -0.027 4.293 4.320 -0.000 0.000 0.231 80 A C -2.222 175.336 177.584 -0.044 0.000 1.034 80 A CA -0.496 51.531 52.037 -0.017 0.000 0.754 80 A CB -0.353 18.657 19.000 0.017 0.000 0.953 80 A HN -0.015 nan 8.150 nan 0.000 0.509 81 P HA 0.472 nan 4.420 nan 0.000 0.280 81 P C 0.695 177.997 177.300 0.004 0.000 1.272 81 P CA 0.220 63.279 63.100 -0.067 0.000 0.819 81 P CB 1.083 32.758 31.700 -0.042 0.000 1.122 82 A N 0.324 123.153 122.820 0.014 0.000 1.968 82 A HA 0.395 4.715 4.320 -0.000 0.000 0.217 82 A C 0.868 178.473 177.584 0.035 0.000 1.169 82 A CA 1.751 53.799 52.037 0.019 0.000 0.638 82 A CB -0.853 18.161 19.000 0.022 0.000 0.812 82 A HN 0.650 nan 8.150 nan 0.000 0.446 83 A N -1.217 121.662 122.820 0.099 0.000 2.577 83 A HA 0.538 4.858 4.320 -0.000 0.000 0.297 83 A C -0.628 177.037 177.584 0.134 0.000 1.060 83 A CA -0.041 52.043 52.037 0.078 0.000 0.697 83 A CB 0.612 19.640 19.000 0.047 0.000 1.281 83 A HN 1.108 nan 8.150 nan 0.000 0.402 84 V N 0.047 119.960 119.914 -0.001 0.000 2.713 84 V HA 0.977 5.097 4.120 -0.000 0.000 0.307 84 V C 0.065 176.147 176.094 -0.019 0.000 1.052 84 V CA -0.212 62.039 62.300 -0.081 0.000 0.967 84 V CB 1.217 32.894 31.823 -0.243 0.000 1.019 84 V HN 1.650 nan 8.190 nan 0.000 0.459 85 S N 2.467 118.157 115.700 -0.018 0.000 2.543 85 S HA 0.816 5.286 4.470 -0.000 0.000 0.273 85 S C -1.030 173.642 174.600 0.121 0.000 1.152 85 S CA -0.799 57.410 58.200 0.016 0.000 0.910 85 S CB 1.167 64.322 63.200 -0.074 0.000 1.105 85 S HN 1.371 nan 8.310 nan 0.000 0.465 86 F N -0.629 119.347 119.950 0.044 0.000 2.593 86 F HA 0.707 5.234 4.527 -0.000 0.000 0.320 86 F C 0.061 175.890 175.800 0.047 0.000 1.060 86 F CA -1.535 56.488 58.000 0.039 0.000 0.940 86 F CB 1.271 40.311 39.000 0.066 0.000 1.268 86 F HN 0.702 nan 8.300 nan 0.000 0.475 87 R N 2.277 122.890 120.500 0.189 0.000 2.446 87 R HA -0.002 4.338 4.340 -0.000 0.000 0.314 87 R C 0.827 177.193 176.300 0.111 0.000 1.003 87 R CA 0.153 56.316 56.100 0.105 0.000 1.018 87 R CB 0.170 30.546 30.300 0.126 0.000 0.945 87 R HN 0.956 nan 8.270 nan 0.000 0.419 88 N N 3.105 121.818 118.700 0.021 0.000 2.137 88 N HA -0.216 4.524 4.740 -0.000 0.000 0.190 88 N C 0.307 175.857 175.510 0.067 0.000 1.017 88 N CA 1.124 54.195 53.050 0.035 0.000 0.859 88 N CB -0.027 38.477 38.487 0.029 0.000 1.002 88 N HN 0.482 nan 8.380 nan 0.000 0.428 89 L N 1.389 122.647 121.223 0.058 0.000 2.328 89 L HA 0.473 4.813 4.340 -0.000 0.000 0.280 89 L C -0.119 176.790 176.870 0.065 0.000 1.111 89 L CA -0.603 54.264 54.840 0.044 0.000 0.909 89 L CB -0.428 41.649 42.059 0.030 0.000 1.277 89 L HN 0.177 nan 8.230 nan 0.000 0.433 90 A N 3.980 126.837 122.820 0.062 0.000 2.613 90 A HA -0.083 4.237 4.320 -0.000 0.000 0.230 90 A C -0.257 177.387 177.584 0.100 0.000 1.051 90 A CA 0.044 52.137 52.037 0.094 0.000 0.754 90 A CB -0.377 18.643 19.000 0.033 0.000 0.979 90 A HN 0.686 nan 8.150 nan 0.000 0.510 91 Y N 2.082 122.416 120.300 0.057 0.000 2.865 91 Y HA 0.257 4.807 4.550 -0.000 0.000 0.338 91 Y C 1.495 177.421 175.900 0.043 0.000 1.269 91 Y CA 1.407 59.538 58.100 0.051 0.000 1.585 91 Y CB -0.296 38.199 38.460 0.058 0.000 1.224 91 Y HN 1.669 nan 8.280 nan 0.000 0.554 92 G N 6.102 114.457 108.800 -0.742 0.000 5.359 92 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.333 92 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.333 92 G C 0.230 174.984 174.900 -0.243 0.000 1.365 92 G CA 0.378 45.116 45.100 -0.604 0.000 1.008 92 G HN 1.103 nan 8.290 nan 0.000 0.816 93 R N 2.213 122.622 120.500 -0.151 0.000 2.912 93 R HA 0.011 4.351 4.340 -0.000 0.000 0.308 93 R C 1.447 177.720 176.300 -0.045 0.000 0.787 93 R CA 1.657 57.725 56.100 -0.053 0.000 1.117 93 R CB -1.075 29.235 30.300 0.016 0.000 0.893 93 R HN 1.187 nan 8.270 nan 0.000 0.401 94 T N 0.237 114.769 114.554 -0.037 0.000 2.969 94 T HA -0.170 4.180 4.350 -0.000 0.000 0.271 94 T C 1.124 175.816 174.700 -0.014 0.000 1.127 94 T CA 0.788 62.871 62.100 -0.027 0.000 1.102 94 T CB -0.250 68.606 68.868 -0.021 0.000 0.855 94 T HN 0.640 nan 8.240 nan 0.000 0.536 95 C N 1.481 120.775 119.300 -0.010 0.000 2.443 95 C HA 0.659 5.119 4.460 -0.000 0.000 0.369 95 C C 0.307 175.282 174.990 -0.025 0.000 1.241 95 C CA -0.909 58.104 59.018 -0.009 0.000 2.413 95 C CB 0.471 28.212 27.740 0.001 0.000 2.451 95 C HN 0.417 nan 8.230 nan 0.000 0.595 96 V N 7.673 127.581 119.914 -0.010 0.000 2.370 96 V HA 0.175 4.295 4.120 -0.000 0.000 0.279 96 V C 1.067 177.142 176.094 -0.031 0.000 1.029 96 V CA -0.032 62.270 62.300 0.003 0.000 0.870 96 V CB 1.278 33.133 31.823 0.054 0.000 0.984 96 V HN 0.939 nan 8.190 nan 0.000 0.451 97 L N 3.798 124.991 121.223 -0.051 0.000 2.081 97 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 97 L C 2.479 179.310 176.870 -0.065 0.000 1.080 97 L CA 2.081 56.873 54.840 -0.081 0.000 0.754 97 L CB -0.524 41.551 42.059 0.027 0.000 0.893 97 L HN 0.885 nan 8.230 nan 0.000 0.433 98 G N -0.639 108.148 108.800 -0.022 0.000 2.418 98 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 98 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 98 G C 1.738 176.321 174.900 -0.529 0.000 1.158 98 G CA 0.295 45.309 45.100 -0.144 0.000 0.771 98 G HN 0.122 nan 8.290 nan 0.000 0.545 99 K N 0.393 120.638 120.400 -0.258 0.000 2.057 99 K HA -0.069 4.251 4.320 -0.000 0.000 0.207 99 K C 2.485 179.013 176.600 -0.119 0.000 1.049 99 K CA 1.075 57.264 56.287 -0.164 0.000 0.931 99 K CB -0.106 32.431 32.500 0.062 0.000 0.714 99 K HN 0.363 nan 8.250 nan 0.000 0.440 100 E N 1.055 121.208 120.200 -0.080 0.000 2.006 100 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 100 E C 2.017 178.554 176.600 -0.105 0.000 0.993 100 E CA 0.341 56.733 56.400 -0.015 0.000 0.808 100 E CB -0.599 29.121 29.700 0.034 0.000 0.764 100 E HN 0.134 nan 8.360 nan 0.000 0.449 101 L N 0.540 121.638 121.223 -0.208 0.000 2.103 101 L HA -0.178 4.162 4.340 -0.000 0.000 0.215 101 L C 1.489 178.023 176.870 -0.561 0.000 1.080 101 L CA 1.750 56.354 54.840 -0.394 0.000 0.764 101 L CB -0.634 41.132 42.059 -0.488 0.000 0.890 101 L HN 0.060 nan 8.230 nan 0.000 0.435 102 F N -0.119 119.647 119.950 -0.307 0.000 2.713 102 F HA 0.285 4.812 4.527 -0.000 0.000 0.294 102 F C 1.502 177.217 175.800 -0.142 0.000 1.152 102 F CA -0.207 57.643 58.000 -0.251 0.000 1.385 102 F CB -0.249 38.535 39.000 -0.361 0.000 0.981 102 F HN 0.038 nan 8.300 nan 0.000 0.514 103 G N 0.167 108.966 108.800 -0.002 0.000 2.491 103 G HA2 0.191 4.151 3.960 -0.000 0.000 0.242 103 G HA3 0.191 4.151 3.960 -0.000 0.000 0.242 103 G C 0.954 175.893 174.900 0.065 0.000 1.266 103 G CA 0.055 45.191 45.100 0.059 0.000 0.844 103 G HN 0.346 nan 8.290 nan 0.000 0.571 104 S N 0.910 116.663 115.700 0.088 0.000 2.453 104 S HA 0.055 4.525 4.470 -0.000 0.000 0.231 104 S C 2.018 176.665 174.600 0.079 0.000 1.005 104 S CA 0.980 59.227 58.200 0.078 0.000 0.949 104 S CB 0.140 63.386 63.200 0.076 0.000 0.774 104 S HN 0.941 nan 8.310 nan 0.000 0.510 105 A N 0.940 123.833 122.820 0.121 0.000 2.307 105 A HA 0.533 4.853 4.320 -0.000 0.000 0.218 105 A C 0.515 178.191 177.584 0.152 0.000 1.228 105 A CA -0.256 51.882 52.037 0.169 0.000 0.857 105 A CB -0.147 18.996 19.000 0.238 0.000 0.897 105 A HN 0.360 nan 8.150 nan 0.000 0.495 106 V N 0.946 120.857 119.914 -0.006 0.000 2.368 106 V HA 0.104 4.224 4.120 -0.000 0.000 0.266 106 V C 1.165 177.190 176.094 -0.115 0.000 1.045 106 V CA 0.117 62.285 62.300 -0.220 0.000 0.899 106 V CB 0.815 32.457 31.823 -0.302 0.000 1.006 106 V HN 0.733 nan 8.190 nan 0.000 0.470 107 E N 3.555 123.697 120.200 -0.097 0.000 2.076 107 E HA -0.077 4.273 4.350 -0.000 0.000 0.190 107 E C 0.891 177.471 176.600 -0.034 0.000 0.979 107 E CA 0.539 56.917 56.400 -0.036 0.000 0.807 107 E CB 0.421 30.116 29.700 -0.008 0.000 0.761 107 E HN 0.702 nan 8.360 nan 0.000 0.454 108 Q N 0.283 120.042 119.800 -0.068 0.000 2.290 108 Q HA 0.538 4.878 4.340 -0.000 0.000 0.269 108 Q C -1.817 174.153 176.000 -0.051 0.000 1.016 108 Q CA -0.518 55.270 55.803 -0.025 0.000 0.754 108 Q CB 1.898 30.633 28.738 -0.005 0.000 1.247 108 Q HN 0.183 nan 8.270 nan 0.000 0.451 109 A N 2.880 125.711 122.820 0.018 0.000 2.350 109 A HA 0.943 5.263 4.320 -0.000 0.000 0.324 109 A C -0.967 176.744 177.584 0.213 0.000 1.118 109 A CA -0.058 51.997 52.037 0.031 0.000 0.783 109 A CB 1.291 20.242 19.000 -0.082 0.000 1.236 109 A HN 1.036 nan 8.150 nan 0.000 0.457 110 S N 0.691 116.485 115.700 0.158 0.000 2.547 110 S HA 0.759 5.229 4.470 -0.000 0.000 0.270 110 S C -1.450 173.220 174.600 0.117 0.000 1.150 110 S CA -0.701 57.603 58.200 0.175 0.000 0.850 110 S CB 0.800 64.060 63.200 0.100 0.000 1.118 110 S HN 0.637 nan 8.310 nan 0.000 0.461 111 L N 1.050 122.337 121.223 0.107 0.000 2.370 111 L HA 0.690 5.030 4.340 -0.000 0.000 0.266 111 L C -0.394 176.399 176.870 -0.128 0.000 1.002 111 L CA -0.373 54.436 54.840 -0.053 0.000 0.818 111 L CB 1.955 44.011 42.059 -0.004 0.000 1.325 111 L HN 0.825 nan 8.230 nan 0.000 0.418 112 Q N 1.740 121.334 119.800 -0.343 0.000 2.274 112 Q HA 0.604 4.944 4.340 -0.000 0.000 0.268 112 Q C -1.657 174.103 176.000 -0.401 0.000 1.015 112 Q CA -0.406 55.284 55.803 -0.188 0.000 0.775 112 Q CB 2.283 31.029 28.738 0.014 0.000 1.256 112 Q HN 0.351 nan 8.270 nan 0.000 0.442 113 F N 2.358 122.328 119.950 0.034 0.000 2.432 113 F HA 0.657 5.184 4.527 -0.000 0.000 0.329 113 F C -0.218 175.636 175.800 0.090 0.000 1.076 113 F CA -0.761 57.213 58.000 -0.043 0.000 1.018 113 F CB 1.010 40.016 39.000 0.009 0.000 1.201 113 F HN 0.420 nan 8.300 nan 0.000 0.489 114 Y N -0.794 119.659 120.300 0.256 0.000 2.641 114 Y HA 0.596 5.146 4.550 -0.000 0.000 0.333 114 Y C -1.510 174.511 175.900 0.202 0.000 1.174 114 Y CA -1.899 56.321 58.100 0.200 0.000 1.057 114 Y CB 1.129 39.684 38.460 0.159 0.000 1.322 114 Y HN 0.594 nan 8.280 nan 0.000 0.457 115 K N 1.376 122.037 120.400 0.435 0.000 2.346 115 K HA 0.628 4.948 4.320 -0.000 0.000 0.238 115 K C -1.140 175.639 176.600 0.299 0.000 1.039 115 K CA -1.157 55.300 56.287 0.283 0.000 0.861 115 K CB 2.083 34.667 32.500 0.140 0.000 1.278 115 K HN 0.989 nan 8.250 nan 0.000 0.460 116 R N 1.432 122.069 120.500 0.228 0.000 2.349 116 R HA 0.193 4.533 4.340 -0.000 0.000 0.299 116 R C -1.827 174.535 176.300 0.104 0.000 1.027 116 R CA -1.794 54.415 56.100 0.181 0.000 0.958 116 R CB 0.855 31.267 30.300 0.187 0.000 1.047 116 R HN 0.405 nan 8.270 nan 0.000 0.468 117 P HA -0.225 nan 4.420 nan 0.000 0.214 117 P C -0.348 176.975 177.300 0.038 0.000 1.169 117 P CA 1.476 64.603 63.100 0.045 0.000 0.908 117 P CB 0.253 31.969 31.700 0.028 0.000 0.791 118 Q N -0.115 119.708 119.800 0.037 0.000 2.673 118 Q HA 0.516 4.856 4.340 -0.000 0.000 0.224 118 Q C -0.041 175.979 176.000 0.033 0.000 1.226 118 Q CA -0.381 55.440 55.803 0.029 0.000 1.019 118 Q CB 0.277 29.029 28.738 0.024 0.000 1.312 118 Q HN 0.154 nan 8.270 nan 0.000 0.566 119 G N 0.375 109.193 108.800 0.029 0.000 2.435 119 G HA2 0.353 4.313 3.960 -0.000 0.000 0.603 119 G HA3 0.353 4.313 3.960 -0.000 0.000 0.603 119 G C -0.286 174.628 174.900 0.023 0.000 1.496 119 G CA -0.457 44.658 45.100 0.025 0.000 0.896 119 G HN 0.784 nan 8.290 nan 0.000 0.657 120 G N -0.281 108.525 108.800 0.010 0.000 2.728 120 G HA2 0.288 4.248 3.960 -0.000 0.000 0.686 120 G HA3 0.288 4.248 3.960 -0.000 0.000 0.686 120 G C 0.808 175.705 174.900 -0.005 0.000 1.337 120 G CA 0.880 45.979 45.100 -0.001 0.000 0.861 120 G HN 2.159 nan 8.290 nan 0.000 0.597 121 S N 0.741 116.425 115.700 -0.026 0.000 2.506 121 S HA 0.253 4.723 4.470 -0.000 0.000 0.230 121 S C 1.417 175.995 174.600 -0.038 0.000 1.066 121 S CA 1.348 59.528 58.200 -0.033 0.000 0.940 121 S CB 0.118 63.286 63.200 -0.053 0.000 0.818 121 S HN 0.790 nan 8.310 nan 0.000 0.518 122 R N 1.370 121.828 120.500 -0.070 0.000 2.691 122 R HA 0.552 4.892 4.340 -0.000 0.000 0.259 122 R C -2.782 173.545 176.300 0.044 0.000 1.048 122 R CA -2.149 53.915 56.100 -0.060 0.000 1.086 122 R CB -0.308 29.831 30.300 -0.269 0.000 1.166 122 R HN 0.130 nan 8.270 nan 0.000 0.526 123 P HA -0.060 nan 4.420 nan 0.000 0.265 123 P C -0.438 176.885 177.300 0.038 0.000 1.187 123 P CA 0.542 63.715 63.100 0.123 0.000 0.766 123 P CB 0.531 32.344 31.700 0.189 0.000 0.820 124 E N 1.051 121.128 120.200 -0.206 0.000 2.364 124 E HA 0.145 4.495 4.350 -0.000 0.000 0.203 124 E C -0.038 176.042 176.600 -0.865 0.000 0.888 124 E CA 0.362 56.391 56.400 -0.619 0.000 0.989 124 E CB 0.207 29.262 29.700 -1.076 0.000 0.985 124 E HN 0.397 nan 8.360 nan 0.000 0.499 125 F N -0.202 119.623 119.950 -0.208 0.000 2.631 125 F HA 0.583 5.110 4.527 -0.000 0.000 0.328 125 F C -0.397 175.030 175.800 -0.623 0.000 1.067 125 F CA -1.402 56.331 58.000 -0.446 0.000 0.969 125 F CB 1.686 40.299 39.000 -0.645 0.000 1.332 125 F HN -0.315 nan 8.300 nan 0.000 0.490 126 V N 1.312 120.969 119.914 -0.428 0.000 2.925 126 V HA 0.576 4.696 4.120 -0.000 0.000 0.311 126 V C -1.619 174.167 176.094 -0.513 0.000 1.104 126 V CA -0.767 61.117 62.300 -0.694 0.000 0.954 126 V CB 2.203 33.435 31.823 -0.985 0.000 1.022 126 V HN 0.779 nan 8.190 nan 0.000 0.427 127 K N 5.879 126.025 120.400 -0.424 0.000 2.559 127 K HA 0.582 4.902 4.320 -0.000 0.000 0.249 127 K C -1.589 174.922 176.600 -0.148 0.000 0.958 127 K CA -0.582 55.606 56.287 -0.165 0.000 0.901 127 K CB 1.270 33.780 32.500 0.017 0.000 1.124 127 K HN 0.716 nan 8.250 nan 0.000 0.437 128 L N 3.459 124.626 121.223 -0.093 0.000 2.326 128 L HA 0.403 4.743 4.340 -0.000 0.000 0.278 128 L C 0.592 177.506 176.870 0.074 0.000 1.092 128 L CA -0.131 54.700 54.840 -0.015 0.000 0.810 128 L CB 1.538 43.615 42.059 0.031 0.000 1.153 128 L HN 0.791 nan 8.230 nan 0.000 0.439 132 Y N 1.205 121.486 120.300 -0.032 0.000 2.260 132 Y HA 0.060 4.610 4.550 -0.000 0.000 0.339 132 Y C 1.727 177.623 175.900 -0.007 0.000 1.317 132 Y CA -0.171 57.918 58.100 -0.018 0.000 1.514 132 Y CB 0.428 38.875 38.460 -0.020 0.000 1.382 132 Y HN 0.519 nan 8.280 nan 0.000 0.581 133 D N 0.456 120.966 120.400 0.183 0.000 2.103 133 D HA -0.213 4.427 4.640 -0.000 0.000 0.190 133 D C 1.482 177.831 176.300 0.083 0.000 0.997 133 D CA 2.005 56.065 54.000 0.101 0.000 0.833 133 D CB -0.721 40.133 40.800 0.089 0.000 0.961 133 D HN 0.760 nan 8.370 nan 0.000 0.447 134 D N 1.199 121.651 120.400 0.088 0.000 2.421 134 D HA -0.227 4.413 4.640 -0.000 0.000 0.223 134 D C 0.276 176.606 176.300 0.049 0.000 0.979 134 D CA 0.581 54.613 54.000 0.054 0.000 0.959 134 D CB -0.643 40.177 40.800 0.033 0.000 0.874 134 D HN 0.262 nan 8.370 nan 0.000 0.513 135 K N -2.081 118.354 120.400 0.059 0.000 3.048 135 K HA -0.207 4.113 4.320 -0.000 0.000 0.274 135 K C 0.357 176.981 176.600 0.041 0.000 1.098 135 K CA 0.642 56.956 56.287 0.044 0.000 0.807 135 K CB -1.353 31.166 32.500 0.032 0.000 1.217 135 K HN 0.283 nan 8.250 nan 0.000 0.477 136 V N -1.567 118.377 119.914 0.051 0.000 3.261 136 V HA -0.011 4.109 4.120 -0.000 0.000 0.212 136 V C 0.430 176.553 176.094 0.048 0.000 1.381 136 V CA 0.390 62.712 62.300 0.037 0.000 1.322 136 V CB 1.251 33.086 31.823 0.020 0.000 1.188 136 V HN 0.178 nan 8.190 nan 0.000 0.520 137 S N 1.645 117.387 115.700 0.070 0.000 2.549 137 S HA 0.473 4.943 4.470 -0.000 0.000 0.279 137 S C -0.328 174.416 174.600 0.240 0.000 1.321 137 S CA 0.123 58.376 58.200 0.087 0.000 1.054 137 S CB 0.491 63.658 63.200 -0.055 0.000 0.899 137 S HN 0.332 nan 8.310 nan 0.000 0.497 138 K N 1.203 121.693 120.400 0.149 0.000 2.527 138 K HA 0.544 4.864 4.320 -0.000 0.000 0.260 138 K C -1.306 175.285 176.600 -0.016 0.000 0.937 138 K CA -0.626 55.694 56.287 0.056 0.000 0.826 138 K CB 2.208 34.651 32.500 -0.094 0.000 1.359 138 K HN 0.482 nan 8.250 nan 0.000 0.434 139 S N 0.988 116.606 115.700 -0.137 0.000 2.538 139 S HA 0.440 4.910 4.470 -0.000 0.000 0.288 139 S C -1.522 172.811 174.600 -0.446 0.000 1.108 139 S CA -0.768 57.311 58.200 -0.202 0.000 0.971 139 S CB 0.901 64.109 63.200 0.013 0.000 1.041 139 S HN 0.420 nan 8.310 nan 0.000 0.483 140 H N 2.538 121.454 119.070 -0.258 0.000 2.727 140 H HA 0.371 4.927 4.556 -0.000 0.000 0.330 140 H C -0.867 174.245 175.328 -0.360 0.000 0.986 140 H CA -0.364 55.556 56.048 -0.214 0.000 1.251 140 H CB 0.944 30.634 29.762 -0.119 0.000 1.493 140 H HN 0.582 nan 8.280 nan 0.000 0.515 141 H N 2.374 121.497 119.070 0.089 0.000 2.646 141 H HA 0.236 4.792 4.556 -0.000 0.000 0.328 141 H C 0.113 175.422 175.328 -0.030 0.000 0.998 141 H CA -0.430 55.635 56.048 0.028 0.000 1.225 141 H CB 1.768 31.536 29.762 0.010 0.000 1.457 141 H HN 0.592 nan 8.280 nan 0.000 0.505 142 T N 0.720 115.323 114.554 0.081 0.000 2.856 142 T HA 0.714 5.064 4.350 -0.000 0.000 0.283 142 T C 0.207 174.911 174.700 0.007 0.000 1.008 142 T CA -0.595 61.499 62.100 -0.009 0.000 0.997 142 T CB 0.756 69.622 68.868 -0.004 0.000 0.992 142 T HN 0.736 nan 8.240 nan 0.000 0.454 143 C N 0.663 119.943 119.300 -0.033 0.000 3.320 143 C HA 0.950 5.410 4.460 -0.000 0.000 0.335 143 C C 0.310 175.374 174.990 0.123 0.000 1.430 143 C CA -1.293 57.757 59.018 0.053 0.000 1.271 143 C CB 0.815 28.597 27.740 0.069 0.000 1.609 143 C HN 1.304 nan 8.230 nan 0.000 0.457 144 A N 0.563 123.490 122.820 0.177 0.000 2.340 144 A HA 0.694 5.014 4.320 -0.000 0.000 0.268 144 A C -0.142 177.483 177.584 0.069 0.000 1.100 144 A CA -0.309 51.829 52.037 0.168 0.000 0.803 144 A CB 0.104 19.181 19.000 0.129 0.000 1.043 144 A HN 0.832 nan 8.150 nan 0.000 0.488 151 P HA 0.372 nan 4.420 nan 0.000 0.277 151 P C 0.582 177.908 177.300 0.043 0.000 1.354 151 P CA -0.151 62.971 63.100 0.038 0.000 0.891 151 P CB 0.448 32.168 31.700 0.034 0.000 1.058 152 A N 3.621 126.468 122.820 0.045 0.000 1.969 152 A HA -0.264 4.056 4.320 -0.000 0.000 0.223 152 A C 1.730 179.346 177.584 0.053 0.000 1.218 152 A CA 2.437 54.509 52.037 0.058 0.000 0.667 152 A CB -1.448 17.587 19.000 0.058 0.000 0.826 152 A HN 0.537 nan 8.150 nan 0.000 0.472 153 S N -1.533 114.194 115.700 0.045 0.000 3.033 153 S HA 0.259 4.729 4.470 -0.000 0.000 0.258 153 S C 0.304 174.931 174.600 0.045 0.000 1.207 153 S CA 0.679 58.902 58.200 0.039 0.000 1.248 153 S CB -0.013 63.212 63.200 0.042 0.000 0.932 153 S HN 0.546 nan 8.310 nan 0.000 0.472 154 D N 0.131 120.556 120.400 0.043 0.000 2.490 154 D HA 0.133 4.773 4.640 -0.000 0.000 0.246 154 D C 1.591 177.907 176.300 0.026 0.000 1.196 154 D CA -0.160 53.866 54.000 0.044 0.000 0.812 154 D CB 0.177 41.007 40.800 0.050 0.000 1.191 154 D HN 0.228 nan 8.370 nan 0.000 0.531 155 R N 0.601 121.119 120.500 0.030 0.000 2.096 155 R HA 0.077 4.417 4.340 -0.000 0.000 0.235 155 R C 1.359 177.643 176.300 -0.028 0.000 1.127 155 R CA 1.433 57.550 56.100 0.029 0.000 0.968 155 R CB -0.749 29.611 30.300 0.100 0.000 0.861 155 R HN 0.287 nan 8.270 nan 0.000 0.440 156 L N 0.296 121.473 121.223 -0.078 0.000 2.612 156 L HA 0.222 4.562 4.340 -0.000 0.000 0.230 156 L C 2.256 179.043 176.870 -0.139 0.000 1.140 156 L CA 0.102 54.817 54.840 -0.207 0.000 0.896 156 L CB -0.312 41.573 42.059 -0.289 0.000 1.065 156 L HN 0.188 nan 8.230 nan 0.000 0.447 157 R N 1.283 121.750 120.500 -0.054 0.000 2.117 157 R HA -0.164 4.176 4.340 -0.000 0.000 0.243 157 R C 0.698 176.989 176.300 -0.015 0.000 1.143 157 R CA 1.614 57.703 56.100 -0.018 0.000 0.968 157 R CB -0.027 30.282 30.300 0.015 0.000 0.863 157 R HN 0.494 nan 8.270 nan 0.000 0.444 158 N N 0.455 119.138 118.700 -0.027 0.000 2.467 158 N HA 0.062 4.802 4.740 -0.000 0.000 0.278 158 N C -1.192 174.310 175.510 -0.013 0.000 1.306 158 N CA -0.334 52.711 53.050 -0.008 0.000 0.905 158 N CB 0.757 39.244 38.487 0.000 0.000 1.236 158 N HN 0.072 nan 8.380 nan 0.000 0.509 159 E N 0.884 121.053 120.200 -0.052 0.000 2.212 159 E HA 0.294 4.644 4.350 -0.000 0.000 0.270 159 E C -0.181 176.526 176.600 0.178 0.000 0.956 159 E CA -0.240 56.126 56.400 -0.057 0.000 0.825 159 E CB 1.907 31.322 29.700 -0.474 0.000 1.167 159 E HN 0.236 nan 8.360 nan 0.000 0.400 163 G N 1.388 110.125 108.800 -0.106 0.000 2.343 163 G HA2 0.516 4.476 3.960 -0.000 0.000 0.298 163 G HA3 0.516 4.476 3.960 -0.000 0.000 0.298 163 G C -1.989 172.907 174.900 -0.006 0.000 1.644 163 G CA -0.301 44.748 45.100 -0.085 0.000 0.958 163 G HN 0.737 nan 8.290 nan 0.000 0.702 164 Q N -0.646 119.157 119.800 0.004 0.000 2.289 164 Q HA 0.714 5.054 4.340 -0.000 0.000 0.270 164 Q C -1.327 174.690 176.000 0.028 0.000 1.038 164 Q CA -1.266 54.558 55.803 0.035 0.000 0.812 164 Q CB 2.803 31.518 28.738 -0.039 0.000 1.300 164 Q HN 1.733 nan 8.270 nan 0.000 0.427 165 V N 3.119 123.002 119.914 -0.052 0.000 2.495 165 V HA 0.573 4.693 4.120 -0.000 0.000 0.298 165 V C -0.971 174.941 176.094 -0.304 0.000 1.031 165 V CA -0.825 61.365 62.300 -0.183 0.000 0.871 165 V CB 1.551 33.217 31.823 -0.263 0.000 0.988 165 V HN 0.956 nan 8.190 nan 0.000 0.432 166 L N 6.112 127.080 121.223 -0.426 0.000 2.371 166 L HA 0.535 4.875 4.340 -0.000 0.000 0.272 166 L C -0.474 176.289 176.870 -0.179 0.000 1.124 166 L CA -0.318 54.242 54.840 -0.466 0.000 0.816 166 L CB 1.171 42.908 42.059 -0.536 0.000 1.129 166 L HN 0.722 nan 8.230 nan 0.000 0.448 170 K N 0.231 120.622 120.400 -0.015 0.000 1.985 170 K HA -0.059 4.261 4.320 -0.000 0.000 0.210 170 K C 1.711 178.301 176.600 -0.016 0.000 1.047 170 K CA 2.036 58.316 56.287 -0.012 0.000 0.932 170 K CB -0.841 31.655 32.500 -0.007 0.000 0.716 170 K HN 0.165 nan 8.250 nan 0.000 0.439 171 T N 1.536 116.080 114.554 -0.018 0.000 2.635 171 T HA -0.231 4.119 4.350 -0.000 0.000 0.267 171 T C 2.108 176.780 174.700 -0.047 0.000 1.040 171 T CA 1.705 63.789 62.100 -0.027 0.000 1.156 171 T CB -0.480 68.380 68.868 -0.014 0.000 0.863 171 T HN 0.391 nan 8.240 nan 0.000 0.430 172 A N 0.939 123.732 122.820 -0.045 0.000 1.940 172 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 172 A C 2.582 180.140 177.584 -0.043 0.000 1.176 172 A CA 2.207 54.211 52.037 -0.055 0.000 0.631 172 A CB -1.072 17.898 19.000 -0.050 0.000 0.814 172 A HN 0.458 nan 8.150 nan 0.000 0.446 173 S N -0.485 115.198 115.700 -0.027 0.000 2.368 173 S HA -0.123 4.347 4.470 -0.000 0.000 0.225 173 S C 2.257 176.854 174.600 -0.005 0.000 1.030 173 S CA 1.814 60.007 58.200 -0.013 0.000 0.999 173 S CB -0.389 62.806 63.200 -0.007 0.000 0.844 173 S HN 0.632 nan 8.310 nan 0.000 0.459 174 S N 1.703 117.395 115.700 -0.013 0.000 2.348 174 S HA -0.019 4.451 4.470 -0.000 0.000 0.221 174 S C 1.816 176.422 174.600 0.010 0.000 1.033 174 S CA 1.246 59.447 58.200 0.001 0.000 1.010 174 S CB -0.699 62.486 63.200 -0.024 0.000 0.891 174 S HN 0.469 nan 8.310 nan 0.000 0.442 175 L N 1.377 122.555 121.223 -0.075 0.000 1.989 175 L HA -0.244 4.096 4.340 -0.000 0.000 0.211 175 L C 2.934 179.812 176.870 0.013 0.000 1.071 175 L CA 1.756 56.514 54.840 -0.137 0.000 0.749 175 L CB -0.482 41.407 42.059 -0.284 0.000 0.890 175 L HN 0.448 nan 8.230 nan 0.000 0.431 176 Q N -0.011 119.785 119.800 -0.007 0.000 2.061 176 Q HA -0.320 4.020 4.340 -0.000 0.000 0.204 176 Q C 2.270 178.293 176.000 0.039 0.000 0.984 176 Q CA 2.267 58.077 55.803 0.011 0.000 0.846 176 Q CB -0.071 28.664 28.738 -0.004 0.000 0.902 176 Q HN 0.366 nan 8.270 nan 0.000 0.421 177 K N -0.486 119.943 120.400 0.048 0.000 2.009 177 K HA -0.220 4.100 4.320 -0.000 0.000 0.210 177 K C 1.834 178.473 176.600 0.065 0.000 1.049 177 K CA 1.660 57.974 56.287 0.045 0.000 0.929 177 K CB -0.493 32.036 32.500 0.049 0.000 0.714 177 K HN 0.365 nan 8.250 nan 0.000 0.440 178 W N 1.140 122.404 121.300 -0.060 0.000 2.335 178 W HA -0.249 4.411 4.660 -0.000 0.000 0.311 178 W C 2.013 178.505 176.519 -0.045 0.000 1.213 178 W CA 2.629 59.944 57.345 -0.052 0.000 1.274 178 W CB -0.472 28.943 29.460 -0.074 0.000 1.148 178 W HN 0.233 nan 8.180 nan 0.000 0.498 179 A N 0.664 123.589 122.820 0.176 0.000 1.908 179 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 179 A C 2.043 179.544 177.584 -0.139 0.000 1.181 179 A CA 1.911 53.959 52.037 0.018 0.000 0.627 179 A CB -0.857 18.214 19.000 0.119 0.000 0.818 179 A HN 0.406 nan 8.150 nan 0.000 0.445 180 R N -0.771 119.677 120.500 -0.087 0.000 2.120 180 R HA -0.131 4.209 4.340 -0.000 0.000 0.234 180 R C 2.230 178.441 176.300 -0.148 0.000 1.123 180 R CA 1.476 57.520 56.100 -0.093 0.000 0.975 180 R CB -0.267 30.001 30.300 -0.053 0.000 0.866 180 R HN 0.685 nan 8.270 nan 0.000 0.446 181 Q N -0.043 119.627 119.800 -0.215 0.000 2.364 181 Q HA -0.098 4.242 4.340 -0.000 0.000 0.207 181 Q C 1.278 177.091 176.000 -0.311 0.000 0.970 181 Q CA 0.759 56.413 55.803 -0.248 0.000 0.888 181 Q CB 0.348 28.920 28.738 -0.277 0.000 0.951 181 Q HN 0.231 nan 8.270 nan 0.000 0.469 182 Q N -0.655 118.905 119.800 -0.398 0.000 2.403 182 Q HA 0.122 4.462 4.340 -0.000 0.000 0.203 182 Q C 1.072 176.958 176.000 -0.189 0.000 0.932 182 Q CA 0.674 56.266 55.803 -0.353 0.000 0.945 182 Q CB 0.160 28.604 28.738 -0.489 0.000 1.045 182 Q HN 0.369 nan 8.270 nan 0.000 0.511 183 G N 2.193 110.902 108.800 -0.152 0.000 2.661 183 G HA2 -0.437 3.523 3.960 -0.000 0.000 0.327 183 G HA3 -0.437 3.523 3.960 -0.000 0.000 0.327 183 G C 0.932 175.788 174.900 -0.073 0.000 1.320 183 G CA 1.573 46.616 45.100 -0.095 0.000 0.997 183 G HN 0.538 nan 8.290 nan 0.000 0.543 184 S N 0.978 116.651 115.700 -0.045 0.000 2.595 184 S HA 0.336 4.806 4.470 -0.000 0.000 0.235 184 S C 1.484 176.088 174.600 0.005 0.000 0.974 184 S CA 1.100 59.288 58.200 -0.020 0.000 0.942 184 S CB -0.559 62.641 63.200 0.000 0.000 0.766 184 S HN 1.727 nan 8.310 nan 0.000 0.536 185 G N 0.369 109.161 108.800 -0.013 0.000 2.611 185 G HA2 0.527 4.487 3.960 -0.000 0.000 0.273 185 G HA3 0.527 4.487 3.960 -0.000 0.000 0.273 185 G C 0.136 175.073 174.900 0.061 0.000 1.305 185 G CA -0.309 44.807 45.100 0.027 0.000 1.010 185 G HN 0.560 nan 8.290 nan 0.000 0.509 186 G N -2.371 106.508 108.800 0.133 0.000 2.489 186 G HA2 0.535 4.495 3.960 -0.000 0.000 0.327 186 G HA3 0.535 4.495 3.960 -0.000 0.000 0.327 186 G C -1.355 173.655 174.900 0.183 0.000 1.189 186 G CA -0.416 44.809 45.100 0.208 0.000 0.962 186 G HN 0.745 nan 8.290 nan 0.000 0.486 187 V N 0.754 120.798 119.914 0.218 0.000 2.483 187 V HA 0.398 4.518 4.120 -0.000 0.000 0.297 187 V C -0.017 176.220 176.094 0.238 0.000 1.027 187 V CA -0.994 61.483 62.300 0.295 0.000 0.855 187 V CB 1.625 33.685 31.823 0.396 0.000 0.995 187 V HN 0.739 nan 8.190 nan 0.000 0.424 188 K N 3.893 124.419 120.400 0.210 0.000 2.267 188 K HA 0.577 4.897 4.320 -0.000 0.000 0.282 188 K C -0.976 175.669 176.600 0.075 0.000 1.078 188 K CA -0.312 56.053 56.287 0.130 0.000 0.903 188 K CB 1.145 33.708 32.500 0.104 0.000 1.111 188 K HN 0.546 nan 8.250 nan 0.000 0.475 189 V N 3.768 123.708 119.914 0.043 0.000 2.394 189 V HA 0.271 4.391 4.120 -0.000 0.000 0.282 189 V C -0.065 175.974 176.094 -0.091 0.000 1.031 189 V CA -0.633 61.609 62.300 -0.097 0.000 0.881 189 V CB 1.629 33.459 31.823 0.012 0.000 0.982 189 V HN 0.762 nan 8.190 nan 0.000 0.451 190 T N 5.851 120.278 114.554 -0.211 0.000 2.807 190 T HA 0.569 4.919 4.350 -0.000 0.000 0.279 190 T C -0.740 173.815 174.700 -0.242 0.000 0.993 190 T CA -0.267 61.741 62.100 -0.154 0.000 0.970 190 T CB 1.415 70.219 68.868 -0.106 0.000 0.950 190 T HN 0.445 nan 8.240 nan 0.000 0.441 191 L N 4.635 125.700 121.223 -0.265 0.000 2.337 191 L HA 0.502 4.842 4.340 -0.000 0.000 0.269 191 L C -0.435 176.330 176.870 -0.175 0.000 1.018 191 L CA -0.416 54.181 54.840 -0.405 0.000 0.876 191 L CB 0.495 42.050 42.059 -0.839 0.000 1.236 191 L HN 0.438 nan 8.230 nan 0.000 0.436 192 N N 5.675 124.338 118.700 -0.062 0.000 2.457 192 N HA 0.363 5.103 4.740 -0.000 0.000 0.250 192 N C -2.170 173.317 175.510 -0.039 0.000 0.982 192 N CA -1.840 51.235 53.050 0.041 0.000 0.941 192 N CB 2.142 40.683 38.487 0.090 0.000 1.120 192 N HN 0.312 nan 8.380 nan 0.000 0.505 193 P HA -0.049 nan 4.420 nan 0.000 0.217 193 P C 0.553 177.833 177.300 -0.033 0.000 1.150 193 P CA 0.883 63.913 63.100 -0.116 0.000 0.832 193 P CB 0.548 32.066 31.700 -0.302 0.000 0.787 194 D N -0.239 120.124 120.400 -0.063 0.000 2.088 194 D HA -0.081 4.559 4.640 -0.000 0.000 0.191 194 D C 1.117 177.243 176.300 -0.289 0.000 0.992 194 D CA 0.942 54.892 54.000 -0.084 0.000 0.831 194 D CB -0.824 39.998 40.800 0.036 0.000 0.973 194 D HN 0.148 nan 8.370 nan 0.000 0.447 195 L N 0.099 121.201 121.223 -0.202 0.000 2.464 195 L HA 0.087 4.427 4.340 -0.000 0.000 0.264 195 L C 0.236 176.930 176.870 -0.293 0.000 1.199 195 L CA -0.208 54.453 54.840 -0.300 0.000 0.818 195 L CB 0.172 42.141 42.059 -0.150 0.000 1.102 195 L HN 0.069 nan 8.230 nan 0.000 0.473 196 Y N 1.699 121.826 120.300 -0.288 0.000 2.783 196 Y HA 0.383 4.933 4.550 -0.000 0.000 0.382 196 Y C -0.006 175.429 175.900 -0.775 0.000 1.076 196 Y CA -0.869 56.840 58.100 -0.651 0.000 1.530 196 Y CB 0.655 38.765 38.460 -0.583 0.000 1.546 196 Y HN 0.352 nan 8.280 nan 0.000 0.537 197 V N -2.372 117.407 119.914 -0.224 0.000 3.147 197 V HA 0.719 4.839 4.120 -0.000 0.000 0.306 197 V C -0.448 175.719 176.094 0.122 0.000 1.209 197 V CA -0.925 61.369 62.300 -0.010 0.000 1.023 197 V CB 1.855 33.660 31.823 -0.030 0.000 1.059 197 V HN 0.188 nan 8.190 nan 0.000 0.435 198 T N -0.324 114.316 114.554 0.143 0.000 2.859 198 T HA 0.798 5.148 4.350 -0.000 0.000 0.281 198 T C -0.204 174.424 174.700 -0.119 0.000 1.005 198 T CA -0.460 61.622 62.100 -0.030 0.000 1.025 198 T CB 1.528 70.419 68.868 0.037 0.000 0.977 198 T HN 1.048 nan 8.240 nan 0.000 0.458 199 T N 2.611 116.958 114.554 -0.345 0.000 2.876 199 T HA 0.587 4.937 4.350 -0.000 0.000 0.289 199 T C -1.527 172.831 174.700 -0.569 0.000 1.014 199 T CA -0.475 61.451 62.100 -0.289 0.000 0.986 199 T CB 0.769 69.552 68.868 -0.142 0.000 1.021 199 T HN 0.610 nan 8.240 nan 0.000 0.458 200 Y N 0.539 120.702 120.300 -0.228 0.000 2.409 200 Y HA 0.672 5.222 4.550 -0.000 0.000 0.343 200 Y C 0.580 176.368 175.900 -0.186 0.000 0.973 200 Y CA -0.883 57.060 58.100 -0.262 0.000 1.064 200 Y CB 2.219 40.327 38.460 -0.587 0.000 1.207 200 Y HN 0.483 nan 8.280 nan 0.000 0.452 201 T N 1.484 116.179 114.554 0.234 0.000 2.912 201 T HA 0.527 4.877 4.350 -0.000 0.000 0.299 201 T C -1.017 173.959 174.700 0.460 0.000 1.052 201 T CA -0.928 61.372 62.100 0.334 0.000 0.996 201 T CB 1.468 70.438 68.868 0.169 0.000 1.070 201 T HN 0.460 nan 8.240 nan 0.000 0.465 202 S N 1.940 117.893 115.700 0.423 0.000 2.413 202 S HA 0.560 5.030 4.470 -0.000 0.000 0.170 202 S C 0.524 175.205 174.600 0.136 0.000 1.294 202 S CA 0.493 58.831 58.200 0.229 0.000 1.201 202 S CB -0.574 62.672 63.200 0.076 0.000 1.328 202 S HN 1.409 nan 8.310 nan 0.000 0.418 203 G N 3.944 112.815 108.800 0.119 0.000 2.552 203 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.267 203 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.267 203 G C 0.388 175.345 174.900 0.095 0.000 1.174 203 G CA 0.549 45.698 45.100 0.082 0.000 0.955 203 G HN 0.595 nan 8.290 nan 0.000 0.546 204 E N 1.165 121.414 120.200 0.082 0.000 2.340 204 E HA 0.489 4.839 4.350 -0.000 0.000 0.194 204 E C 1.536 178.210 176.600 0.124 0.000 0.996 204 E CA 0.369 56.819 56.400 0.084 0.000 0.869 204 E CB 0.248 29.983 29.700 0.058 0.000 0.835 204 E HN 0.853 nan 8.360 nan 0.000 0.493 205 A N 1.095 124.006 122.820 0.151 0.000 2.407 205 A HA 0.362 4.682 4.320 -0.000 0.000 0.248 205 A C -0.000 177.841 177.584 0.429 0.000 1.082 205 A CA -0.329 51.857 52.037 0.248 0.000 0.785 205 A CB 0.363 19.453 19.000 0.149 0.000 1.020 205 A HN 0.369 nan 8.150 nan 0.000 0.489 206 C N 2.722 122.322 119.300 0.500 0.000 3.312 206 C HA 0.758 5.218 4.460 -0.000 0.000 0.332 206 C C -2.109 172.883 174.990 0.003 0.000 1.340 206 C CA -0.621 58.580 59.018 0.306 0.000 1.265 206 C CB 1.325 29.152 27.740 0.144 0.000 1.563 206 C HN 1.165 nan 8.230 nan 0.000 0.471 207 L N 4.033 125.027 121.223 -0.381 0.000 2.543 207 L HA 0.705 5.045 4.340 -0.000 0.000 0.265 207 L C -0.473 176.273 176.870 -0.206 0.000 0.945 207 L CA 0.283 54.827 54.840 -0.492 0.000 0.869 207 L CB 2.089 43.385 42.059 -1.271 0.000 1.294 207 L HN 1.141 nan 8.230 nan 0.000 0.405 208 T N 2.967 117.463 114.554 -0.096 0.000 2.824 208 T HA 0.786 5.136 4.350 -0.000 0.000 0.282 208 T C -0.512 174.196 174.700 0.013 0.000 0.993 208 T CA -0.684 61.410 62.100 -0.010 0.000 0.967 208 T CB 1.887 70.743 68.868 -0.020 0.000 0.960 208 T HN 0.448 nan 8.240 nan 0.000 0.441 209 L N 2.603 123.877 121.223 0.085 0.000 2.385 209 L HA 0.548 4.888 4.340 -0.000 0.000 0.273 209 L C -0.479 176.458 176.870 0.111 0.000 0.990 209 L CA -1.124 53.771 54.840 0.091 0.000 0.821 209 L CB 1.929 44.068 42.059 0.133 0.000 1.279 209 L HN 0.675 nan 8.230 nan 0.000 0.412 210 D N 1.491 121.935 120.400 0.073 0.000 2.340 210 D HA 0.498 5.138 4.640 -0.000 0.000 0.251 210 D C -1.112 175.266 176.300 0.130 0.000 1.080 210 D CA 0.128 54.153 54.000 0.043 0.000 0.971 210 D CB 2.117 42.917 40.800 -0.000 0.000 1.137 210 D HN 0.373 nan 8.370 nan 0.000 0.475 211 Y N -2.531 117.796 120.300 0.045 0.000 2.552 211 Y HA 0.409 4.959 4.550 -0.000 0.000 0.337 211 Y C -1.008 174.878 175.900 -0.022 0.000 1.094 211 Y CA -1.271 56.841 58.100 0.020 0.000 1.028 211 Y CB 0.973 39.447 38.460 0.025 0.000 1.321 211 Y HN -0.012 nan 8.280 nan 0.000 0.456 212 K N 4.208 124.691 120.400 0.139 0.000 2.297 212 K HA 0.344 4.664 4.320 -0.000 0.000 0.286 212 K C -2.708 173.899 176.600 0.011 0.000 1.053 212 K CA -1.575 54.697 56.287 -0.026 0.000 0.940 212 K CB 0.671 33.168 32.500 -0.005 0.000 1.019 212 K HN 0.415 nan 8.250 nan 0.000 0.475 213 P HA -0.020 nan 4.420 nan 0.000 0.264 213 P C -0.877 176.350 177.300 -0.123 0.000 1.193 213 P CA 0.095 63.031 63.100 -0.273 0.000 0.763 213 P CB 0.456 31.706 31.700 -0.750 0.000 0.810 214 L N 2.943 124.132 121.223 -0.057 0.000 2.417 214 L HA 0.225 4.565 4.340 -0.000 0.000 0.259 214 L C -0.241 176.580 176.870 -0.081 0.000 1.023 214 L CA -0.475 54.318 54.840 -0.079 0.000 0.901 214 L CB 0.636 42.636 42.059 -0.098 0.000 1.227 214 L HN 0.236 nan 8.230 nan 0.000 0.454 215 S N 2.904 118.561 115.700 -0.071 0.000 2.945 215 S HA 0.126 4.596 4.470 -0.000 0.000 0.344 215 S C -0.236 174.327 174.600 -0.060 0.000 1.066 215 S CA 0.283 58.451 58.200 -0.053 0.000 1.721 215 S CB -0.432 62.743 63.200 -0.042 0.000 1.330 215 S HN 0.433 nan 8.310 nan 0.000 0.623 216 V N 2.501 122.378 119.914 -0.063 0.000 3.036 216 V HA 0.582 4.702 4.120 -0.000 0.000 0.288 216 V C 0.283 176.347 176.094 -0.051 0.000 1.407 216 V CA -0.576 61.684 62.300 -0.067 0.000 0.983 216 V CB 1.665 33.420 31.823 -0.113 0.000 1.128 216 V HN 0.696 nan 8.190 nan 0.000 0.439 217 G N 5.719 114.508 108.800 -0.019 0.000 2.391 217 G HA2 0.313 4.273 3.960 -0.000 0.000 0.234 217 G HA3 0.313 4.273 3.960 -0.000 0.000 0.234 217 G C -1.694 173.210 174.900 0.007 0.000 1.284 217 G CA -0.093 45.019 45.100 0.020 0.000 0.873 217 G HN 0.673 nan 8.290 nan 0.000 0.549 218 P HA -0.167 nan 4.420 nan 0.000 0.216 218 P C 0.996 178.224 177.300 -0.121 0.000 1.153 218 P CA 1.208 64.256 63.100 -0.086 0.000 0.858 218 P CB 0.005 31.613 31.700 -0.154 0.000 0.789 219 Y N -0.380 119.912 120.300 -0.013 0.000 2.680 219 Y HA -0.075 4.475 4.550 -0.000 0.000 0.303 219 Y C 1.854 177.739 175.900 -0.025 0.000 1.166 219 Y CA 0.902 58.998 58.100 -0.007 0.000 1.344 219 Y CB -0.647 37.811 38.460 -0.002 0.000 1.002 219 Y HN 0.161 nan 8.280 nan 0.000 0.537 220 E N -0.628 119.602 120.200 0.050 0.000 2.434 220 E HA 0.242 4.592 4.350 -0.000 0.000 0.207 220 E C 0.943 177.474 176.600 -0.114 0.000 0.929 220 E CA 0.095 56.486 56.400 -0.014 0.000 1.001 220 E CB 0.252 29.938 29.700 -0.023 0.000 1.016 220 E HN 0.200 nan 8.360 nan 0.000 0.502 221 A N 0.974 123.680 122.820 -0.191 0.000 2.445 221 A HA 0.221 4.541 4.320 -0.000 0.000 0.242 221 A C -0.198 177.161 177.584 -0.375 0.000 1.075 221 A CA -0.243 51.490 52.037 -0.506 0.000 0.777 221 A CB -0.654 17.966 19.000 -0.634 0.000 1.013 221 A HN 0.323 nan 8.150 nan 0.000 0.493 222 F N 0.561 120.482 119.950 -0.049 0.000 2.907 222 F HA -0.245 4.282 4.527 -0.000 0.000 0.244 222 F C 1.409 177.186 175.800 -0.039 0.000 1.007 222 F CA 0.805 58.777 58.000 -0.046 0.000 0.872 222 F CB -2.505 36.460 39.000 -0.060 0.000 0.767 222 F HN 0.601 nan 8.300 nan 0.000 0.837 223 T N -1.031 113.533 114.554 0.015 0.000 2.812 223 T HA 0.126 4.476 4.350 -0.000 0.000 0.264 223 T C 1.522 176.240 174.700 0.029 0.000 1.042 223 T CA 1.260 63.371 62.100 0.019 0.000 1.140 223 T CB -0.066 68.795 68.868 -0.011 0.000 0.870 223 T HN 0.698 nan 8.240 nan 0.000 0.445 224 G N 0.971 109.788 108.800 0.027 0.000 2.667 224 G HA2 0.589 4.549 3.960 -0.000 0.000 0.310 224 G HA3 0.589 4.549 3.960 -0.000 0.000 0.310 224 G C -2.763 172.162 174.900 0.041 0.000 1.259 224 G CA -1.517 43.599 45.100 0.026 0.000 1.019 224 G HN 0.033 nan 8.290 nan 0.000 0.496 225 P HA 0.140 nan 4.420 nan 0.000 0.264 225 P C -0.201 177.123 177.300 0.040 0.000 1.179 225 P CA -0.283 62.833 63.100 0.027 0.000 0.763 225 P CB 0.670 32.379 31.700 0.015 0.000 0.806 226 V N 3.054 122.992 119.914 0.040 0.000 2.439 226 V HA 0.116 4.236 4.120 -0.000 0.000 0.271 226 V C 1.524 177.637 176.094 0.030 0.000 1.040 226 V CA 0.650 62.981 62.300 0.052 0.000 1.002 226 V CB 0.154 31.998 31.823 0.035 0.000 1.000 226 V HN 0.753 nan 8.190 nan 0.000 0.477 227 A N 5.023 127.863 122.820 0.033 0.000 1.972 227 A HA -0.006 4.314 4.320 -0.000 0.000 0.219 227 A C 1.024 178.618 177.584 0.016 0.000 1.169 227 A CA 1.336 53.385 52.037 0.020 0.000 0.635 227 A CB -0.010 19.000 19.000 0.018 0.000 0.810 227 A HN 0.738 nan 8.150 nan 0.000 0.446 228 K N -2.778 117.635 120.400 0.021 0.000 2.663 228 K HA 0.432 4.752 4.320 -0.000 0.000 0.267 228 K C -0.970 175.641 176.600 0.019 0.000 1.004 228 K CA 0.024 56.319 56.287 0.013 0.000 0.947 228 K CB 0.997 33.503 32.500 0.010 0.000 1.372 228 K HN 0.398 nan 8.250 nan 0.000 0.411 229 A N 3.354 126.177 122.820 0.005 0.000 2.567 229 A HA 0.142 4.462 4.320 -0.000 0.000 0.240 229 A C -0.629 176.964 177.584 0.015 0.000 1.053 229 A CA 0.732 52.769 52.037 -0.000 0.000 0.755 229 A CB 0.230 19.219 19.000 -0.018 0.000 0.978 229 A HN 0.420 nan 8.150 nan 0.000 0.507 230 Q N 1.863 121.680 119.800 0.029 0.000 2.263 230 Q HA 0.166 4.506 4.340 -0.000 0.000 0.262 230 Q C -1.627 174.407 176.000 0.058 0.000 0.984 230 Q CA -0.593 55.237 55.803 0.045 0.000 0.813 230 Q CB 1.857 30.631 28.738 0.060 0.000 1.299 230 Q HN 0.767 nan 8.270 nan 0.000 0.428 231 D N 2.640 123.074 120.400 0.057 0.000 2.380 231 D HA 0.139 4.779 4.640 -0.000 0.000 0.270 231 D C 0.353 176.743 176.300 0.151 0.000 1.363 231 D CA 0.575 54.627 54.000 0.087 0.000 1.057 231 D CB 0.221 41.075 40.800 0.092 0.000 1.096 231 D HN 0.295 nan 8.370 nan 0.000 0.524 232 V N -0.699 119.308 119.914 0.154 0.000 3.159 232 V HA 1.000 5.120 4.120 -0.000 0.000 0.308 232 V C -0.074 176.109 176.094 0.149 0.000 1.190 232 V CA -0.877 61.551 62.300 0.214 0.000 1.037 232 V CB 2.335 34.272 31.823 0.191 0.000 1.060 232 V HN 0.407 nan 8.190 nan 0.000 0.437 233 G N 0.259 109.097 108.800 0.064 0.000 2.732 233 G HA2 0.800 4.760 3.960 -0.000 0.000 0.296 233 G HA3 0.800 4.760 3.960 -0.000 0.000 0.296 233 G C -0.999 173.839 174.900 -0.103 0.000 1.448 233 G CA -0.216 44.798 45.100 -0.143 0.000 0.911 233 G HN 1.731 nan 8.290 nan 0.000 0.528 234 A N 1.337 124.131 122.820 -0.043 0.000 2.412 234 A HA 0.699 5.019 4.320 -0.000 0.000 0.334 234 A C -0.250 177.285 177.584 -0.081 0.000 1.419 234 A CA -0.459 51.538 52.037 -0.066 0.000 0.930 234 A CB 0.538 19.480 19.000 -0.098 0.000 1.149 234 A HN 1.013 nan 8.150 nan 0.000 0.515 235 V N 2.450 122.317 119.914 -0.079 0.000 2.667 235 V HA 0.444 4.564 4.120 -0.000 0.000 0.308 235 V C 0.877 176.935 176.094 -0.060 0.000 1.048 235 V CA -0.058 62.181 62.300 -0.101 0.000 0.928 235 V CB 1.703 33.454 31.823 -0.121 0.000 1.004 235 V HN 1.024 nan 8.190 nan 0.000 0.444 236 E N 2.594 122.749 120.200 -0.075 0.000 2.641 236 E HA 0.622 4.972 4.350 -0.000 0.000 0.224 236 E C -0.013 176.541 176.600 -0.076 0.000 0.951 236 E CA 0.216 56.584 56.400 -0.053 0.000 1.102 236 E CB 1.279 30.970 29.700 -0.015 0.000 1.091 236 E HN 0.739 nan 8.360 nan 0.000 0.507 237 A N 0.840 123.587 122.820 -0.123 0.000 2.605 237 A HA 0.414 4.734 4.320 -0.000 0.000 0.294 237 A C -1.391 176.084 177.584 -0.181 0.000 1.062 237 A CA -0.807 51.154 52.037 -0.127 0.000 0.682 237 A CB 0.714 19.700 19.000 -0.024 0.000 1.278 237 A HN 0.293 nan 8.150 nan 0.000 0.410 238 H N -0.060 118.989 119.070 -0.035 0.000 2.732 238 H HA 0.541 5.097 4.556 -0.000 0.000 0.351 238 H C -0.436 174.863 175.328 -0.047 0.000 1.090 238 H CA 0.609 56.625 56.048 -0.053 0.000 1.431 238 H CB 1.193 30.933 29.762 -0.037 0.000 1.447 238 H HN 0.467 nan 8.280 nan 0.000 0.582 239 V N 2.648 122.591 119.914 0.049 0.000 3.147 239 V HA 0.187 4.307 4.120 -0.000 0.000 0.299 239 V C -0.680 175.430 176.094 0.026 0.000 1.302 239 V CA -0.863 61.460 62.300 0.039 0.000 1.015 239 V CB 2.639 34.485 31.823 0.038 0.000 1.086 239 V HN 0.467 nan 8.190 nan 0.000 0.437 240 V N 1.447 121.393 119.914 0.054 0.000 2.577 240 V HA 0.576 4.696 4.120 -0.000 0.000 0.303 240 V C -0.635 175.511 176.094 0.087 0.000 1.042 240 V CA -0.403 61.927 62.300 0.050 0.000 0.872 240 V CB 1.816 33.660 31.823 0.035 0.000 0.998 240 V HN 1.037 nan 8.190 nan 0.000 0.423 241 C N 2.655 122.018 119.300 0.105 0.000 2.455 241 C HA 0.702 5.162 4.460 -0.000 0.000 0.320 241 C C 0.480 175.541 174.990 0.119 0.000 1.226 241 C CA -0.704 58.389 59.018 0.125 0.000 1.569 241 C CB 1.534 29.366 27.740 0.154 0.000 2.200 241 C HN 0.816 nan 8.230 nan 0.000 0.491 242 S N 1.654 117.429 115.700 0.124 0.000 2.438 242 S HA 0.662 5.132 4.470 -0.000 0.000 0.316 242 S C -0.270 174.436 174.600 0.176 0.000 1.084 242 S CA -0.395 57.891 58.200 0.143 0.000 1.107 242 S CB 0.975 64.247 63.200 0.121 0.000 0.981 242 S HN 0.550 nan 8.310 nan 0.000 0.466 243 V N 1.987 122.010 119.914 0.183 0.000 3.001 243 V HA 0.779 4.899 4.120 -0.000 0.000 0.314 243 V C 0.081 176.244 176.094 0.115 0.000 1.099 243 V CA -1.083 61.309 62.300 0.153 0.000 0.989 243 V CB 2.098 33.987 31.823 0.109 0.000 1.040 243 V HN 0.908 nan 8.190 nan 0.000 0.434 244 A N 1.602 124.390 122.820 -0.052 0.000 2.363 244 A HA 0.668 4.988 4.320 -0.000 0.000 0.270 244 A C 1.242 178.756 177.584 -0.116 0.000 1.121 244 A CA 0.396 52.231 52.037 -0.336 0.000 0.800 244 A CB 0.800 19.497 19.000 -0.506 0.000 1.052 244 A HN 1.369 nan 8.150 nan 0.000 0.493 245 A N 2.137 124.905 122.820 -0.087 0.000 1.877 245 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 245 A C 1.643 179.198 177.584 -0.047 0.000 1.186 245 A CA 2.104 54.124 52.037 -0.029 0.000 0.620 245 A CB -0.653 18.308 19.000 -0.065 0.000 0.822 245 A HN 0.912 nan 8.150 nan 0.000 0.443 246 D N -0.314 120.040 120.400 -0.077 0.000 2.178 246 D HA -0.087 4.553 4.640 -0.000 0.000 0.201 246 D C 1.802 178.075 176.300 -0.046 0.000 0.980 246 D CA 1.641 55.608 54.000 -0.055 0.000 0.842 246 D CB -0.851 39.918 40.800 -0.052 0.000 0.948 246 D HN 0.305 nan 8.370 nan 0.000 0.472 247 S N -0.089 115.572 115.700 -0.065 0.000 2.368 247 S HA -0.058 4.412 4.470 -0.000 0.000 0.224 247 S C 1.724 176.284 174.600 -0.068 0.000 1.029 247 S CA 0.668 58.828 58.200 -0.067 0.000 0.988 247 S CB -0.420 62.736 63.200 -0.073 0.000 0.838 247 S HN 0.271 nan 8.310 nan 0.000 0.462 248 L N 1.987 123.187 121.223 -0.038 0.000 2.046 248 L HA -0.032 4.308 4.340 -0.000 0.000 0.208 248 L C 2.281 179.136 176.870 -0.024 0.000 1.077 248 L CA 1.911 56.743 54.840 -0.013 0.000 0.747 248 L CB -0.999 41.099 42.059 0.064 0.000 0.896 248 L HN 0.239 nan 8.230 nan 0.000 0.432 249 A N -0.478 122.332 122.820 -0.018 0.000 1.873 249 A HA -0.061 4.259 4.320 -0.000 0.000 0.215 249 A C 2.464 180.023 177.584 -0.042 0.000 1.186 249 A CA 1.816 53.841 52.037 -0.020 0.000 0.616 249 A CB -1.237 17.752 19.000 -0.018 0.000 0.823 249 A HN 0.576 nan 8.150 nan 0.000 0.442 250 A N -0.053 122.733 122.820 -0.056 0.000 1.877 250 A HA 0.131 4.451 4.320 -0.000 0.000 0.216 250 A C 2.537 180.006 177.584 -0.191 0.000 1.186 250 A CA 2.284 54.253 52.037 -0.114 0.000 0.620 250 A CB -1.154 17.770 19.000 -0.127 0.000 0.822 250 A HN 1.100 nan 8.150 nan 0.000 0.443 251 A N -0.142 122.579 122.820 -0.165 0.000 1.873 251 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 251 A C 2.191 179.700 177.584 -0.126 0.000 1.193 251 A CA 1.707 53.646 52.037 -0.164 0.000 0.629 251 A CB -0.762 18.152 19.000 -0.143 0.000 0.826 251 A HN 0.491 nan 8.150 nan 0.000 0.447 252 L N -0.676 120.492 121.223 -0.093 0.000 2.083 252 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 252 L C 2.927 179.770 176.870 -0.045 0.000 1.083 252 L CA 1.502 56.300 54.840 -0.069 0.000 0.752 252 L CB -0.413 41.611 42.059 -0.057 0.000 0.899 252 L HN 0.535 nan 8.230 nan 0.000 0.433 253 S N -0.006 115.665 115.700 -0.049 0.000 2.368 253 S HA -0.101 4.369 4.470 -0.000 0.000 0.224 253 S C 1.979 176.572 174.600 -0.011 0.000 1.029 253 S CA 0.984 59.176 58.200 -0.014 0.000 0.988 253 S CB -0.092 63.094 63.200 -0.024 0.000 0.838 253 S HN 0.291 nan 8.310 nan 0.000 0.462 254 L N 0.613 121.760 121.223 -0.127 0.000 2.072 254 L HA -0.031 4.309 4.340 -0.000 0.000 0.205 254 L C 2.328 179.192 176.870 -0.011 0.000 1.079 254 L CA 0.859 55.592 54.840 -0.177 0.000 0.752 254 L CB -0.472 41.422 42.059 -0.275 0.000 0.906 254 L HN 0.406 nan 8.230 nan 0.000 0.436 255 C N -0.510 118.770 119.300 -0.033 0.000 2.539 255 C HA 0.018 4.478 4.460 -0.000 0.000 0.271 255 C C 1.560 176.549 174.990 -0.002 0.000 1.412 255 C CA -0.207 58.794 59.018 -0.027 0.000 1.729 255 C CB -1.553 26.140 27.740 -0.079 0.000 1.739 255 C HN 0.258 nan 8.230 nan 0.000 0.570 256 R N 1.560 122.093 120.500 0.055 0.000 2.505 256 R HA 0.436 4.776 4.340 -0.000 0.000 0.284 256 R C -0.929 175.376 176.300 0.009 0.000 1.324 256 R CA -0.271 55.842 56.100 0.021 0.000 1.432 256 R CB -0.178 30.128 30.300 0.011 0.000 1.107 256 R HN 0.419 nan 8.270 nan 0.000 0.587 257 I N 4.790 125.325 120.570 -0.059 0.000 2.312 257 I HA 0.266 4.436 4.170 -0.000 0.000 0.291 257 I C -1.928 174.053 176.117 -0.227 0.000 1.031 257 I CA -2.487 58.649 61.300 -0.274 0.000 1.293 257 I CB 1.287 39.237 38.000 -0.084 0.000 1.403 257 I HN 0.247 nan 8.210 nan 0.000 0.484 258 P HA -0.154 nan 4.420 nan 0.000 0.255 258 P C 0.436 177.674 177.300 -0.104 0.000 1.151 258 P CA 0.644 63.647 63.100 -0.163 0.000 0.767 258 P CB 0.381 31.981 31.700 -0.167 0.000 0.736 259 A N 2.143 124.921 122.820 -0.070 0.000 2.832 259 A HA -0.200 4.120 4.320 -0.000 0.000 0.280 259 A C 0.916 178.475 177.584 -0.041 0.000 1.464 259 A CA 1.394 53.404 52.037 -0.046 0.000 0.804 259 A CB -2.131 16.848 19.000 -0.036 0.000 1.020 259 A HN 0.374 nan 8.150 nan 0.000 0.563 260 V N -1.581 118.303 119.914 -0.050 0.000 3.261 260 V HA 0.349 4.469 4.120 -0.000 0.000 0.212 260 V C 0.841 176.912 176.094 -0.039 0.000 1.381 260 V CA 1.373 63.650 62.300 -0.039 0.000 1.322 260 V CB 0.928 32.728 31.823 -0.039 0.000 1.188 260 V HN 1.629 nan 8.190 nan 0.000 0.520 261 S N -0.905 114.767 115.700 -0.047 0.000 2.579 261 S HA 0.792 5.262 4.470 -0.000 0.000 0.272 261 S C -1.501 173.066 174.600 -0.054 0.000 1.141 261 S CA -0.525 57.646 58.200 -0.049 0.000 0.843 261 S CB 2.442 65.612 63.200 -0.050 0.000 1.122 261 S HN 0.182 nan 8.310 nan 0.000 0.468 262 V N 1.838 121.713 119.914 -0.064 0.000 2.735 262 V HA 0.674 4.794 4.120 -0.000 0.000 0.310 262 V C -2.794 173.239 176.094 -0.101 0.000 1.061 262 V CA -2.395 59.861 62.300 -0.072 0.000 0.913 262 V CB 2.163 33.945 31.823 -0.069 0.000 1.005 262 V HN 0.877 nan 8.190 nan 0.000 0.428 263 P HA 0.341 nan 4.420 nan 0.000 0.268 263 P C -1.040 176.150 177.300 -0.184 0.000 1.204 263 P CA 0.358 63.382 63.100 -0.127 0.000 0.768 263 P CB 0.322 31.960 31.700 -0.103 0.000 0.842 264 I N 3.446 123.884 120.570 -0.221 0.000 2.466 264 I HA 0.299 4.469 4.170 -0.000 0.000 0.289 264 I C -0.291 175.668 176.117 -0.263 0.000 1.026 264 I CA -0.771 60.343 61.300 -0.311 0.000 1.078 264 I CB 1.591 39.351 38.000 -0.400 0.000 1.249 264 I HN 0.044 nan 8.210 nan 0.000 0.429 265 L N 6.621 127.694 121.223 -0.249 0.000 2.264 265 L HA 0.500 4.840 4.340 -0.000 0.000 0.289 265 L C 0.031 176.645 176.870 -0.427 0.000 1.044 265 L CA -0.489 54.151 54.840 -0.333 0.000 0.807 265 L CB 0.720 42.622 42.059 -0.262 0.000 1.192 265 L HN 0.489 nan 8.230 nan 0.000 0.425 266 R N 3.402 123.589 120.500 -0.523 0.000 2.294 266 R HA 0.514 4.854 4.340 -0.000 0.000 0.319 266 R C -1.317 174.525 176.300 -0.763 0.000 0.984 266 R CA -0.526 55.263 56.100 -0.518 0.000 0.861 266 R CB 1.364 31.408 30.300 -0.428 0.000 1.104 266 R HN 0.287 nan 8.270 nan 0.000 0.451 267 F N 2.832 122.499 119.950 -0.472 0.000 2.427 267 F HA 0.374 4.901 4.527 -0.000 0.000 0.346 267 F C -0.199 175.295 175.800 -0.510 0.000 1.120 267 F CA -0.736 57.045 58.000 -0.366 0.000 1.033 267 F CB 0.888 39.764 39.000 -0.206 0.000 1.126 267 F HN 0.345 nan 8.300 nan 0.000 0.462 268 Y N 1.205 121.571 120.300 0.110 0.000 2.420 268 Y HA 0.368 4.918 4.550 -0.000 0.000 0.334 268 Y C 1.408 177.367 175.900 0.098 0.000 1.094 268 Y CA -1.028 57.121 58.100 0.081 0.000 1.126 268 Y CB 1.492 39.981 38.460 0.048 0.000 1.217 268 Y HN 0.544 nan 8.280 nan 0.000 0.462 269 R N 0.496 121.141 120.500 0.241 0.000 2.303 269 R HA -0.149 4.191 4.340 -0.000 0.000 0.225 269 R C 1.285 177.674 176.300 0.149 0.000 1.114 269 R CA 1.622 57.819 56.100 0.162 0.000 1.007 269 R CB -0.037 30.345 30.300 0.136 0.000 0.861 269 R HN 0.779 nan 8.270 nan 0.000 0.471 270 S N -2.139 113.666 115.700 0.175 0.000 2.548 270 S HA 0.184 4.654 4.470 -0.000 0.000 0.215 270 S C 1.270 175.951 174.600 0.136 0.000 0.976 270 S CA 0.236 58.516 58.200 0.132 0.000 0.908 270 S CB 0.864 64.130 63.200 0.111 0.000 0.781 270 S HN 0.498 nan 8.310 nan 0.000 0.519 271 G N 0.888 109.788 108.800 0.166 0.000 2.179 271 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.220 271 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.220 271 G C -0.056 174.941 174.900 0.163 0.000 0.990 271 G CA -0.090 45.102 45.100 0.154 0.000 0.646 271 G HN 0.446 nan 8.290 nan 0.000 0.517 272 I N 1.516 122.203 120.570 0.194 0.000 2.474 272 I HA 0.450 4.620 4.170 -0.000 0.000 0.287 272 I C 0.709 176.938 176.117 0.188 0.000 1.048 272 I CA -0.349 61.059 61.300 0.180 0.000 1.383 272 I CB 1.087 39.178 38.000 0.153 0.000 1.412 272 I HN 0.037 nan 8.210 nan 0.000 0.531 273 I N 5.009 125.599 120.570 0.034 0.000 2.436 273 I HA 0.457 4.627 4.170 -0.000 0.000 0.289 273 I C -0.064 175.974 176.117 -0.133 0.000 1.010 273 I CA -0.632 60.588 61.300 -0.132 0.000 1.098 273 I CB 2.042 39.894 38.000 -0.247 0.000 1.266 273 I HN 0.592 nan 8.210 nan 0.000 0.434 274 A N 6.594 129.336 122.820 -0.130 0.000 2.287 274 A HA 0.708 5.028 4.320 -0.000 0.000 0.317 274 A C -0.708 176.759 177.584 -0.195 0.000 1.220 274 A CA -0.486 51.488 52.037 -0.105 0.000 0.835 274 A CB 1.123 20.163 19.000 0.067 0.000 1.180 274 A HN 0.433 nan 8.150 nan 0.000 0.500 275 V N 4.048 123.851 119.914 -0.185 0.000 2.364 275 V HA 0.345 4.465 4.120 -0.000 0.000 0.272 275 V C 0.120 176.123 176.094 -0.152 0.000 1.036 275 V CA -0.321 61.869 62.300 -0.182 0.000 0.880 275 V CB 0.888 32.613 31.823 -0.163 0.000 0.991 275 V HN 0.638 nan 8.190 nan 0.000 0.460 276 V N 3.548 123.369 119.914 -0.154 0.000 2.834 276 V HA 0.727 4.847 4.120 -0.000 0.000 0.313 276 V C 0.551 176.569 176.094 -0.127 0.000 1.060 276 V CA -0.699 61.523 62.300 -0.131 0.000 0.989 276 V CB 1.997 33.745 31.823 -0.125 0.000 1.041 276 V HN 0.916 nan 8.190 nan 0.000 0.459 277 A N 2.087 124.841 122.820 -0.110 0.000 2.366 277 A HA 0.636 4.956 4.320 -0.000 0.000 0.322 277 A C 0.585 178.112 177.584 -0.095 0.000 1.397 277 A CA -0.044 51.935 52.037 -0.096 0.000 0.984 277 A CB -0.088 18.863 19.000 -0.081 0.000 1.149 277 A HN 1.105 nan 8.150 nan 0.000 0.540 278 G N 2.867 111.603 108.800 -0.106 0.000 2.396 278 G HA2 0.455 4.415 3.960 -0.000 0.000 0.292 278 G HA3 0.455 4.415 3.960 -0.000 0.000 0.292 278 G C 0.067 174.930 174.900 -0.062 0.000 1.106 278 G CA -0.439 44.605 45.100 -0.093 0.000 1.055 278 G HN 0.735 nan 8.290 nan 0.000 0.424 279 L N 2.476 123.672 121.223 -0.046 0.000 2.499 279 L HA 0.093 4.433 4.340 -0.000 0.000 0.273 279 L C 0.758 177.616 176.870 -0.019 0.000 1.195 279 L CA -0.166 54.654 54.840 -0.034 0.000 0.882 279 L CB 0.506 42.548 42.059 -0.029 0.000 1.133 279 L HN 0.288 nan 8.230 nan 0.000 0.483 280 L N 2.967 124.178 121.223 -0.020 0.000 2.417 280 L HA 0.111 4.451 4.340 -0.000 0.000 0.268 280 L C 1.521 178.388 176.870 -0.005 0.000 1.158 280 L CA -0.215 54.618 54.840 -0.012 0.000 0.819 280 L CB 1.078 43.127 42.059 -0.016 0.000 1.112 280 L HN 0.674 nan 8.230 nan 0.000 0.458 281 T N -1.195 113.360 114.554 0.001 0.000 2.915 281 T HA -0.132 4.218 4.350 -0.000 0.000 0.269 281 T C 1.913 176.614 174.700 0.002 0.000 1.071 281 T CA 1.223 63.325 62.100 0.004 0.000 1.132 281 T CB -0.009 68.863 68.868 0.007 0.000 0.878 281 T HN 0.654 nan 8.240 nan 0.000 0.479 282 S N 1.720 117.419 115.700 -0.001 0.000 2.372 282 S HA -0.001 4.469 4.470 -0.000 0.000 0.227 282 S C 1.437 176.036 174.600 -0.002 0.000 1.044 282 S CA 0.920 59.119 58.200 -0.002 0.000 1.050 282 S CB -0.445 62.751 63.200 -0.007 0.000 0.901 282 S HN 0.749 nan 8.310 nan 0.000 0.447 283 A N 1.107 123.925 122.820 -0.004 0.000 2.313 283 A HA 0.629 4.949 4.320 -0.000 0.000 0.261 283 A C 1.024 178.610 177.584 0.003 0.000 1.090 283 A CA -0.095 51.941 52.037 -0.001 0.000 0.807 283 A CB -0.223 18.773 19.000 -0.006 0.000 1.055 283 A HN 0.381 nan 8.150 nan 0.000 0.492 284 G N -0.944 107.861 108.800 0.008 0.000 2.514 284 G HA2 0.361 4.321 3.960 -0.000 0.000 0.245 284 G HA3 0.361 4.321 3.960 -0.000 0.000 0.245 284 G C -0.535 174.371 174.900 0.010 0.000 1.488 284 G CA -0.148 44.959 45.100 0.011 0.000 1.063 284 G HN 0.583 nan 8.290 nan 0.000 0.557 285 D N 0.406 120.815 120.400 0.015 0.000 3.085 285 D HA 0.252 4.892 4.640 -0.000 0.000 0.243 285 D C 0.179 176.490 176.300 0.017 0.000 1.232 285 D CA -0.169 53.840 54.000 0.015 0.000 0.913 285 D CB -0.376 40.436 40.800 0.020 0.000 1.108 285 D HN -0.038 nan 8.370 nan 0.000 0.468 286 L N 2.189 123.418 121.223 0.011 0.000 2.559 286 L HA 0.090 4.430 4.340 -0.000 0.000 0.274 286 L C -1.399 175.472 176.870 0.001 0.000 1.205 286 L CA -0.523 54.324 54.840 0.010 0.000 0.907 286 L CB -0.338 41.720 42.059 -0.001 0.000 1.153 286 L HN 0.067 nan 8.230 nan 0.000 0.490 287 P HA 0.124 nan 4.420 nan 0.000 0.226 287 P C -0.779 176.504 177.300 -0.027 0.000 1.783 287 P CA -0.200 62.911 63.100 0.019 0.000 0.980 287 P CB 0.325 32.065 31.700 0.066 0.000 1.967 288 L N 1.587 122.761 121.223 -0.082 0.000 2.362 288 L HA 0.562 4.902 4.340 -0.000 0.000 0.275 288 L C -0.734 176.031 176.870 -0.176 0.000 0.998 288 L CA -0.108 54.615 54.840 -0.194 0.000 0.820 288 L CB 1.913 43.811 42.059 -0.268 0.000 1.270 288 L HN -0.193 nan 8.230 nan 0.000 0.415 289 D N 5.197 125.474 120.400 -0.205 0.000 2.517 289 D HA 0.256 4.896 4.640 -0.000 0.000 0.301 289 D C -0.863 175.322 176.300 -0.192 0.000 1.202 289 D CA -0.127 53.786 54.000 -0.146 0.000 0.910 289 D CB 1.062 41.816 40.800 -0.078 0.000 1.021 289 D HN 0.304 nan 8.370 nan 0.000 0.499 290 L N 1.882 122.968 121.223 -0.229 0.000 2.305 290 L HA 0.601 4.941 4.340 -0.000 0.000 0.281 290 L C -0.170 176.624 176.870 -0.126 0.000 1.085 290 L CA -0.025 54.689 54.840 -0.210 0.000 0.813 290 L CB 0.928 42.850 42.059 -0.227 0.000 1.157 290 L HN 0.237 nan 8.230 nan 0.000 0.436 291 S N 3.215 118.856 115.700 -0.100 0.000 2.567 291 S HA 0.836 5.306 4.470 -0.000 0.000 0.270 291 S C -1.401 173.137 174.600 -0.104 0.000 1.152 291 S CA -0.855 57.286 58.200 -0.099 0.000 0.835 291 S CB 1.352 64.500 63.200 -0.085 0.000 1.115 291 S HN 0.511 nan 8.310 nan 0.000 0.459 292 V N 1.685 121.518 119.914 -0.134 0.000 2.638 292 V HA 0.533 4.653 4.120 -0.000 0.000 0.306 292 V C -0.756 175.211 176.094 -0.212 0.000 1.052 292 V CA -0.662 61.538 62.300 -0.166 0.000 0.885 292 V CB 1.618 33.333 31.823 -0.180 0.000 0.999 292 V HN 0.928 nan 8.190 nan 0.000 0.424 293 I N 5.024 125.414 120.570 -0.301 0.000 2.321 293 I HA 0.378 4.548 4.170 -0.000 0.000 0.291 293 I C -0.437 175.303 176.117 -0.627 0.000 0.998 293 I CA -0.381 60.647 61.300 -0.454 0.000 1.227 293 I CB 1.312 38.959 38.000 -0.590 0.000 1.368 293 I HN 0.367 nan 8.210 nan 0.000 0.466 294 L N 7.059 128.033 121.223 -0.415 0.000 2.260 294 L HA 0.413 4.753 4.340 -0.000 0.000 0.289 294 L C -0.332 176.384 176.870 -0.257 0.000 1.057 294 L CA -0.200 54.466 54.840 -0.289 0.000 0.811 294 L CB 0.160 42.137 42.059 -0.136 0.000 1.184 294 L HN 0.434 nan 8.230 nan 0.000 0.429 295 F N 1.609 121.576 119.950 0.027 0.000 2.370 295 F HA 0.174 4.701 4.527 -0.000 0.000 0.324 295 F C 1.207 177.054 175.800 0.079 0.000 1.116 295 F CA -0.506 57.521 58.000 0.045 0.000 1.123 295 F CB 0.704 39.728 39.000 0.040 0.000 1.238 295 F HN 0.533 nan 8.300 nan 0.000 0.536 296 N N 0.795 119.684 118.700 0.314 0.000 2.412 296 N HA -0.066 4.674 4.740 -0.000 0.000 0.258 296 N C -1.254 174.399 175.510 0.239 0.000 1.236 296 N CA -0.034 53.144 53.050 0.214 0.000 0.882 296 N CB 0.282 38.858 38.487 0.148 0.000 1.066 296 N HN 0.591 nan 8.380 nan 0.000 0.465 297 H N 1.677 120.808 119.070 0.103 0.000 2.717 297 H HA 0.532 5.088 4.556 -0.000 0.000 0.366 297 H C -1.339 174.029 175.328 0.067 0.000 1.132 297 H CA -0.604 55.495 56.048 0.084 0.000 1.180 297 H CB 1.634 31.447 29.762 0.086 0.000 1.678 297 H HN 0.590 nan 8.280 nan 0.000 0.537 298 A N 3.683 126.221 122.820 -0.469 0.000 2.274 298 A HA 0.596 4.916 4.320 -0.000 0.000 0.309 298 A C 0.222 177.646 177.584 -0.267 0.000 1.226 298 A CA 0.189 52.063 52.037 -0.272 0.000 0.853 298 A CB -0.487 18.404 19.000 -0.182 0.000 1.146 298 A HN 1.653 nan 8.150 nan 0.000 0.518 299 S N 0.000 115.656 115.700 -0.073 0.000 2.498 299 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 299 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 299 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 299 S HN 0.000 nan 8.310 nan 0.000 0.517