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 3khz_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMWKEKVQQY EDQIINDLKG LLAIESVRDD AKASEDAPVG PGPRKALDYM DATA SEQUENCE YEIAHRDGFT THDVDHIAGR IEAGKGNDVL GILCHVDVVP AGDGWDSNPF DATA SEQUENCE EPVVTEDAII ARGTLDDKGP TIAAYYAIKI LEDMNVDWKK RIHMIIGTDE DATA SEQUENCE ESDWKcTDRY FKTEEMPTLG FAPDAEFPcI HGEKGITTFD LVQNKLTEDQ DATA SEQUENCE DEPDYELITF KSGERYNMVP DHAEARVLVK ENMTDVIQDF EYFLEQNHLQ DATA SEQUENCE GDSTVDSGIL VLTVEGKAVH GMDPSIGVNA GLYLLKFLAS LNLDNNAQAF DATA SEQUENCE VAFSNRYLFN SDFGEKMGMK FHTDVMGDVT TNIGVITYDN ENAGLFGINL DATA SEQUENCE AYPEGFEFEK AMDRFANEIQ QYGFEVKLGK VQPPHYVDKN DPFVQKLVTA DATA SEQUENCE YRNQTXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX HQKNEYITKK DATA SEQUENCE QLFNATSIYL EAIYSLCV 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.552 174.600 -0.080 0.000 1.055 0 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 0 S CB 0.000 63.216 63.200 0.026 0.000 0.593 1 M N 0.665 120.117 119.600 -0.246 0.000 2.132 1 M HA 0.093 4.574 4.480 0.002 0.000 0.263 1 M C 1.477 177.647 176.300 -0.218 0.000 1.065 1 M CA 1.892 57.006 55.300 -0.310 0.000 1.122 1 M CB -0.615 31.672 32.600 -0.521 0.000 1.365 1 M HN 0.661 nan 8.290 nan 0.000 0.411 2 W N 1.228 122.495 121.300 -0.054 0.000 2.290 2 W HA -0.232 4.428 4.660 0.001 0.000 0.311 2 W C 2.577 179.089 176.519 -0.011 0.000 1.238 2 W CA 1.422 58.744 57.345 -0.040 0.000 1.255 2 W CB -0.431 29.009 29.460 -0.034 0.000 1.145 2 W HN 0.281 nan 8.180 nan 0.000 0.506 3 K N 0.457 120.986 120.400 0.214 0.000 2.103 3 K HA -0.192 4.129 4.320 0.002 0.000 0.204 3 K C 1.927 178.573 176.600 0.077 0.000 1.052 3 K CA 1.562 57.930 56.287 0.136 0.000 0.945 3 K CB -0.174 32.382 32.500 0.094 0.000 0.722 3 K HN 0.124 nan 8.250 nan 0.000 0.443 4 E N 0.697 120.924 120.200 0.044 0.000 2.028 4 E HA -0.190 4.161 4.350 0.002 0.000 0.191 4 E C 1.734 178.361 176.600 0.045 0.000 0.988 4 E CA 1.313 57.722 56.400 0.015 0.000 0.799 4 E CB 0.181 29.873 29.700 -0.013 0.000 0.755 4 E HN 0.123 nan 8.360 nan 0.000 0.447 5 K N -0.043 120.406 120.400 0.081 0.000 2.071 5 K HA -0.246 4.075 4.320 0.002 0.000 0.217 5 K C 2.112 178.845 176.600 0.221 0.000 1.054 5 K CA 1.943 58.321 56.287 0.151 0.000 0.937 5 K CB -0.379 32.239 32.500 0.196 0.000 0.719 5 K HN 0.062 nan 8.250 nan 0.000 0.454 6 V N 1.402 121.422 119.914 0.177 0.000 2.255 6 V HA -0.283 3.838 4.120 0.002 0.000 0.247 6 V C 2.499 178.613 176.094 0.033 0.000 1.051 6 V CA 1.818 64.206 62.300 0.146 0.000 1.018 6 V CB -0.504 31.383 31.823 0.107 0.000 0.641 6 V HN 0.478 nan 8.190 nan 0.000 0.445 7 Q N -0.131 119.624 119.800 -0.076 0.000 2.344 7 Q HA -0.296 4.045 4.340 0.002 0.000 0.212 7 Q C 2.054 177.969 176.000 -0.141 0.000 0.991 7 Q CA 1.846 57.529 55.803 -0.200 0.000 0.897 7 Q CB -0.185 28.483 28.738 -0.118 0.000 0.915 7 Q HN 0.720 nan 8.270 nan 0.000 0.438 8 Q N -1.499 118.280 119.800 -0.035 0.000 2.472 8 Q HA -0.087 4.255 4.340 0.002 0.000 0.208 8 Q C 0.240 176.107 176.000 -0.222 0.000 0.958 8 Q CA 0.492 56.225 55.803 -0.116 0.000 0.932 8 Q CB 0.308 28.975 28.738 -0.119 0.000 1.007 8 Q HN 0.481 nan 8.270 nan 0.000 0.508 9 Y N -0.617 119.629 120.300 -0.089 0.000 2.612 9 Y HA 0.158 4.702 4.550 -0.009 0.000 0.250 9 Y C 1.439 177.236 175.900 -0.171 0.000 1.175 9 Y CA -0.356 57.707 58.100 -0.061 0.000 1.205 9 Y CB 0.715 39.195 38.460 0.033 0.000 1.201 9 Y HN 0.081 nan 8.280 nan 0.000 0.532 10 E N 0.631 120.733 120.200 -0.163 0.000 2.049 10 E HA -0.237 4.114 4.350 0.002 0.000 0.198 10 E C 0.981 177.576 176.600 -0.008 0.000 1.007 10 E CA 1.882 58.111 56.400 -0.284 0.000 0.809 10 E CB 0.058 29.499 29.700 -0.431 0.000 0.749 10 E HN 0.447 nan 8.360 nan 0.000 0.450 11 D N 0.112 120.511 120.400 -0.002 0.000 2.144 11 D HA -0.132 4.509 4.640 0.002 0.000 0.200 11 D C 1.933 178.272 176.300 0.065 0.000 0.978 11 D CA 0.977 55.006 54.000 0.048 0.000 0.833 11 D CB -0.115 40.704 40.800 0.033 0.000 0.961 11 D HN 0.219 nan 8.370 nan 0.000 0.470 12 Q N -0.225 119.611 119.800 0.060 0.000 2.172 12 Q HA 0.003 4.344 4.340 0.002 0.000 0.200 12 Q C 2.271 178.257 176.000 -0.024 0.000 0.964 12 Q CA 0.570 56.443 55.803 0.116 0.000 0.855 12 Q CB 0.124 29.032 28.738 0.284 0.000 0.918 12 Q HN 0.326 nan 8.270 nan 0.000 0.444 13 I N 0.476 120.888 120.570 -0.263 0.000 2.142 13 I HA -0.273 3.899 4.170 0.002 0.000 0.240 13 I C 1.941 178.063 176.117 0.008 0.000 1.078 13 I CA 0.800 61.889 61.300 -0.352 0.000 1.343 13 I CB -0.262 37.625 38.000 -0.189 0.000 1.046 13 I HN 0.223 nan 8.210 nan 0.000 0.405 14 I N 1.002 121.633 120.570 0.101 0.000 2.151 14 I HA -0.309 3.863 4.170 0.002 0.000 0.243 14 I C 2.256 178.439 176.117 0.110 0.000 1.080 14 I CA 1.721 63.090 61.300 0.116 0.000 1.339 14 I CB -1.723 36.359 38.000 0.137 0.000 1.039 14 I HN 0.351 nan 8.210 nan 0.000 0.409 15 N N 1.080 119.851 118.700 0.119 0.000 2.084 15 N HA -0.173 4.569 4.740 0.002 0.000 0.190 15 N C 1.510 177.134 175.510 0.191 0.000 1.030 15 N CA 1.417 54.551 53.050 0.140 0.000 0.849 15 N CB -0.446 38.125 38.487 0.140 0.000 1.012 15 N HN 0.352 nan 8.380 nan 0.000 0.423 16 D N 0.655 121.197 120.400 0.237 0.000 2.117 16 D HA -0.106 4.535 4.640 0.002 0.000 0.197 16 D C 2.031 178.503 176.300 0.287 0.000 0.987 16 D CA 0.370 54.572 54.000 0.336 0.000 0.829 16 D CB -0.334 40.739 40.800 0.455 0.000 0.961 16 D HN 0.107 nan 8.370 nan 0.000 0.460 17 L N 1.134 122.468 121.223 0.184 0.000 2.017 17 L HA -0.129 4.212 4.340 0.002 0.000 0.208 17 L C 2.037 178.938 176.870 0.052 0.000 1.073 17 L CA 1.833 56.738 54.840 0.109 0.000 0.745 17 L CB -0.530 41.578 42.059 0.082 0.000 0.894 17 L HN -0.183 nan 8.230 nan 0.000 0.432 18 K N -0.619 119.821 120.400 0.068 0.000 2.044 18 K HA -0.157 4.164 4.320 0.002 0.000 0.210 18 K C 1.980 178.579 176.600 -0.002 0.000 1.049 18 K CA 1.684 57.996 56.287 0.041 0.000 0.927 18 K CB -0.885 31.655 32.500 0.066 0.000 0.713 18 K HN 0.543 nan 8.250 nan 0.000 0.443 19 G N 0.785 109.609 108.800 0.039 0.000 2.446 19 G HA2 -0.265 3.696 3.960 0.002 0.000 0.217 19 G HA3 -0.265 3.696 3.960 0.002 0.000 0.217 19 G C 1.380 175.947 174.900 -0.554 0.000 1.168 19 G CA 1.024 46.102 45.100 -0.037 0.000 0.771 19 G HN 0.291 nan 8.290 nan 0.000 0.551 20 L N 0.369 121.212 121.223 -0.634 0.000 2.109 20 L HA 0.212 4.554 4.340 0.002 0.000 0.207 20 L C 2.645 179.342 176.870 -0.288 0.000 1.086 20 L CA 1.176 55.609 54.840 -0.679 0.000 0.760 20 L CB -0.362 41.480 42.059 -0.362 0.000 0.910 20 L HN 0.204 nan 8.230 nan 0.000 0.437 21 L N -0.316 120.825 121.223 -0.138 0.000 2.131 21 L HA -0.145 4.196 4.340 0.002 0.000 0.210 21 L C 2.553 179.424 176.870 0.002 0.000 1.092 21 L CA 1.031 55.849 54.840 -0.036 0.000 0.759 21 L CB -0.948 41.108 42.059 -0.005 0.000 0.903 21 L HN 0.363 nan 8.230 nan 0.000 0.435 22 A N -0.140 122.649 122.820 -0.051 0.000 2.172 22 A HA 0.042 4.363 4.320 0.002 0.000 0.216 22 A C 1.139 178.704 177.584 -0.032 0.000 1.154 22 A CA 0.438 52.469 52.037 -0.010 0.000 0.701 22 A CB -0.598 18.387 19.000 -0.024 0.000 0.789 22 A HN 0.301 nan 8.150 nan 0.000 0.465 23 I N 0.488 120.997 120.570 -0.101 0.000 2.352 23 I HA 0.058 4.229 4.170 0.002 0.000 0.290 23 I C 0.666 176.684 176.117 -0.165 0.000 1.036 23 I CA -0.137 61.081 61.300 -0.137 0.000 1.336 23 I CB 1.216 39.109 38.000 -0.178 0.000 1.407 23 I HN 0.271 nan 8.210 nan 0.000 0.497 24 E N 5.531 125.527 120.200 -0.340 0.000 2.222 24 E HA 0.002 4.354 4.350 0.002 0.000 0.312 24 E C 0.145 176.470 176.600 -0.458 0.000 1.263 24 E CA -0.265 55.671 56.400 -0.772 0.000 1.356 24 E CB 0.189 29.303 29.700 -0.976 0.000 1.180 24 E HN 0.665 nan 8.360 nan 0.000 0.494 25 S N 1.480 117.032 115.700 -0.247 0.000 3.811 25 S HA 0.149 4.620 4.470 0.002 0.000 0.205 25 S C 0.218 174.762 174.600 -0.094 0.000 1.445 25 S CA -0.798 57.319 58.200 -0.137 0.000 1.097 25 S CB -0.066 63.089 63.200 -0.075 0.000 1.350 25 S HN 0.130 nan 8.310 nan 0.000 0.471 26 V N 1.659 121.482 119.914 -0.152 0.000 2.567 26 V HA 0.400 4.521 4.120 0.002 0.000 0.289 26 V C 0.840 176.891 176.094 -0.071 0.000 1.049 26 V CA -1.154 61.095 62.300 -0.085 0.000 0.969 26 V CB 0.923 32.678 31.823 -0.114 0.000 0.995 26 V HN 0.710 nan 8.190 nan 0.000 0.471 27 R N 2.367 122.842 120.500 -0.042 0.000 2.638 27 R HA 0.068 4.409 4.340 0.002 0.000 0.268 27 R C -0.489 175.781 176.300 -0.049 0.000 1.006 27 R CA 0.543 56.617 56.100 -0.044 0.000 1.088 27 R CB 0.182 30.461 30.300 -0.036 0.000 0.950 27 R HN 0.847 nan 8.270 nan 0.000 0.419 28 D N 2.607 122.977 120.400 -0.049 0.000 2.472 28 D HA 0.116 4.758 4.640 0.002 0.000 0.248 28 D C -0.603 175.675 176.300 -0.037 0.000 1.271 28 D CA -0.401 53.572 54.000 -0.046 0.000 0.888 28 D CB 0.680 41.446 40.800 -0.056 0.000 1.337 28 D HN 0.517 nan 8.370 nan 0.000 0.526 29 D N 1.172 121.553 120.400 -0.031 0.000 2.263 29 D HA -0.060 4.581 4.640 0.002 0.000 0.208 29 D C 1.719 178.005 176.300 -0.024 0.000 0.971 29 D CA 0.817 54.800 54.000 -0.027 0.000 0.867 29 D CB 0.364 41.150 40.800 -0.024 0.000 0.929 29 D HN 0.498 nan 8.370 nan 0.000 0.492 30 A N -0.400 122.405 122.820 -0.024 0.000 2.169 30 A HA 0.010 4.331 4.320 0.002 0.000 0.212 30 A C 1.882 179.452 177.584 -0.023 0.000 1.153 30 A CA 0.583 52.608 52.037 -0.021 0.000 0.756 30 A CB 0.095 19.082 19.000 -0.020 0.000 0.813 30 A HN 0.036 nan 8.150 nan 0.000 0.471 31 K N -0.660 119.724 120.400 -0.028 0.000 2.447 31 K HA 0.455 4.776 4.320 0.002 0.000 0.205 31 K C 0.486 177.068 176.600 -0.030 0.000 1.059 31 K CA 0.276 56.545 56.287 -0.030 0.000 1.065 31 K CB 0.386 32.863 32.500 -0.037 0.000 0.885 31 K HN 0.372 nan 8.250 nan 0.000 0.545 32 A N 0.861 123.665 122.820 -0.027 0.000 2.492 32 A HA 0.298 4.619 4.320 0.002 0.000 0.236 32 A C 0.246 177.818 177.584 -0.020 0.000 1.078 32 A CA 0.357 52.380 52.037 -0.024 0.000 0.773 32 A CB 0.234 19.222 19.000 -0.020 0.000 1.023 32 A HN 0.416 nan 8.150 nan 0.000 0.504 33 S N -0.878 114.812 115.700 -0.016 0.000 2.776 33 S HA 0.410 4.881 4.470 0.002 0.000 0.292 33 S C 0.577 175.179 174.600 0.002 0.000 1.187 33 S CA 0.151 58.345 58.200 -0.010 0.000 0.834 33 S CB 0.922 64.112 63.200 -0.016 0.000 1.199 33 S HN 0.769 nan 8.310 nan 0.000 0.514 34 E N 0.315 120.521 120.200 0.011 0.000 2.204 34 E HA -0.171 4.180 4.350 0.002 0.000 0.195 34 E C 0.679 177.313 176.600 0.057 0.000 0.990 34 E CA 1.636 58.056 56.400 0.034 0.000 0.821 34 E CB -0.225 29.495 29.700 0.034 0.000 0.750 34 E HN 0.623 nan 8.360 nan 0.000 0.477 35 D N -0.392 120.013 120.400 0.009 0.000 2.234 35 D HA -0.033 4.608 4.640 0.002 0.000 0.205 35 D C 0.166 176.416 176.300 -0.084 0.000 0.962 35 D CA 0.845 54.809 54.000 -0.059 0.000 0.855 35 D CB 0.501 41.236 40.800 -0.108 0.000 0.951 35 D HN 0.135 nan 8.370 nan 0.000 0.500 36 A N 1.137 123.937 122.820 -0.034 0.000 3.127 36 A HA 0.402 4.723 4.320 0.002 0.000 0.319 36 A C -2.165 175.413 177.584 -0.010 0.000 1.104 36 A CA -0.963 51.056 52.037 -0.029 0.000 0.802 36 A CB 1.155 20.122 19.000 -0.054 0.000 1.193 36 A HN -0.201 nan 8.150 nan 0.000 0.479 37 P HA -0.080 nan 4.420 nan 0.000 0.225 37 P C 1.031 178.324 177.300 -0.011 0.000 1.148 37 P CA 1.709 64.813 63.100 0.006 0.000 0.779 37 P CB 0.158 31.871 31.700 0.020 0.000 0.780 38 V N -5.798 114.105 119.914 -0.018 0.000 3.070 38 V HA 0.713 4.834 4.120 0.002 0.000 0.345 38 V C 0.426 176.497 176.094 -0.038 0.000 1.403 38 V CA -0.075 62.207 62.300 -0.031 0.000 1.155 38 V CB -0.307 31.493 31.823 -0.038 0.000 1.140 38 V HN 0.219 nan 8.190 nan 0.000 0.505 39 G N 1.280 110.058 108.800 -0.038 0.000 2.629 39 G HA2 -0.035 3.927 3.960 0.002 0.000 0.686 39 G HA3 -0.035 3.927 3.960 0.002 0.000 0.686 39 G C -1.631 173.235 174.900 -0.057 0.000 1.232 39 G CA -0.199 44.872 45.100 -0.049 0.000 0.803 39 G HN 0.214 nan 8.290 nan 0.000 0.638 40 P HA -0.142 nan 4.420 nan 0.000 0.216 40 P C 2.072 179.323 177.300 -0.082 0.000 1.153 40 P CA 2.362 65.419 63.100 -0.072 0.000 0.858 40 P CB -0.260 31.397 31.700 -0.073 0.000 0.789 41 G N 1.304 110.044 108.800 -0.100 0.000 2.587 41 G HA2 -0.206 3.755 3.960 0.002 0.000 0.217 41 G HA3 -0.206 3.755 3.960 0.002 0.000 0.217 41 G C -0.714 174.129 174.900 -0.094 0.000 1.240 41 G CA 1.459 46.487 45.100 -0.121 0.000 0.794 41 G HN 0.251 nan 8.290 nan 0.000 0.580 42 P HA -0.131 nan 4.420 nan 0.000 0.216 42 P C 1.837 179.105 177.300 -0.053 0.000 1.150 42 P CA 1.594 64.662 63.100 -0.054 0.000 0.843 42 P CB -0.056 31.620 31.700 -0.039 0.000 0.787 43 R N 0.850 121.320 120.500 -0.050 0.000 2.091 43 R HA -0.137 4.204 4.340 0.002 0.000 0.238 43 R C 1.940 178.204 176.300 -0.059 0.000 1.136 43 R CA 1.897 57.969 56.100 -0.046 0.000 0.959 43 R CB -0.982 29.283 30.300 -0.058 0.000 0.856 43 R HN 0.063 nan 8.270 nan 0.000 0.437 44 K N -0.450 119.914 120.400 -0.060 0.000 2.097 44 K HA -0.004 4.317 4.320 0.002 0.000 0.205 44 K C 2.058 178.637 176.600 -0.035 0.000 1.050 44 K CA 1.293 57.554 56.287 -0.043 0.000 0.938 44 K CB -0.163 32.308 32.500 -0.048 0.000 0.718 44 K HN 0.308 nan 8.250 nan 0.000 0.442 45 A N 1.234 124.014 122.820 -0.067 0.000 1.898 45 A HA -0.147 4.175 4.320 0.002 0.000 0.216 45 A C 2.059 179.591 177.584 -0.085 0.000 1.181 45 A CA 1.084 53.076 52.037 -0.075 0.000 0.620 45 A CB -0.473 18.475 19.000 -0.087 0.000 0.819 45 A HN 0.224 nan 8.150 nan 0.000 0.442 46 L N 0.217 121.354 121.223 -0.144 0.000 1.994 46 L HA -0.157 4.185 4.340 0.002 0.000 0.208 46 L C 1.624 178.168 176.870 -0.543 0.000 1.071 46 L CA 2.551 57.200 54.840 -0.319 0.000 0.745 46 L CB -0.784 41.124 42.059 -0.250 0.000 0.892 46 L HN 0.318 nan 8.230 nan 0.000 0.431 47 D N -1.594 118.627 120.400 -0.298 0.000 2.190 47 D HA -0.275 4.367 4.640 0.002 0.000 0.200 47 D C 1.988 178.230 176.300 -0.097 0.000 0.992 47 D CA 1.553 55.451 54.000 -0.170 0.000 0.854 47 D CB -0.266 40.538 40.800 0.007 0.000 0.936 47 D HN 0.558 nan 8.370 nan 0.000 0.462 48 Y N 0.552 120.743 120.300 -0.181 0.000 2.181 48 Y HA -0.225 4.365 4.550 0.067 0.000 0.288 48 Y C 2.142 177.939 175.900 -0.170 0.000 1.146 48 Y CA 1.365 59.388 58.100 -0.128 0.000 1.164 48 Y CB -0.054 38.345 38.460 -0.102 0.000 0.982 48 Y HN -0.153 nan 8.280 nan 0.000 0.515 49 M N -0.781 118.767 119.600 -0.087 0.000 2.117 49 M HA -0.240 4.241 4.480 0.002 0.000 0.262 49 M C 1.939 178.092 176.300 -0.245 0.000 1.065 49 M CA 1.611 56.779 55.300 -0.220 0.000 1.114 49 M CB -1.612 30.858 32.600 -0.216 0.000 1.361 49 M HN 0.366 nan 8.290 nan 0.000 0.408 50 Y N 0.788 120.945 120.300 -0.238 0.000 2.274 50 Y HA -0.142 4.408 4.550 0.000 0.000 0.290 50 Y C 2.425 177.948 175.900 -0.628 0.000 1.145 50 Y CA 0.706 58.559 58.100 -0.413 0.000 1.203 50 Y CB -1.252 37.041 38.460 -0.278 0.000 0.984 50 Y HN 0.406 nan 8.280 nan 0.000 0.533 51 E N 0.222 120.286 120.200 -0.226 0.000 2.051 51 E HA -0.172 4.179 4.350 0.002 0.000 0.192 51 E C 2.244 178.733 176.600 -0.185 0.000 0.991 51 E CA 1.640 57.936 56.400 -0.173 0.000 0.799 51 E CB -0.369 29.225 29.700 -0.176 0.000 0.748 51 E HN 0.623 nan 8.360 nan 0.000 0.449 52 I N -1.331 119.061 120.570 -0.297 0.000 2.315 52 I HA -0.105 4.066 4.170 0.002 0.000 0.248 52 I C 2.494 178.588 176.117 -0.038 0.000 1.117 52 I CA 1.181 62.357 61.300 -0.208 0.000 1.404 52 I CB -0.428 37.373 38.000 -0.331 0.000 1.071 52 I HN -0.097 nan 8.210 nan 0.000 0.419 53 A N 1.827 124.586 122.820 -0.101 0.000 1.859 53 A HA -0.288 4.033 4.320 0.002 0.000 0.217 53 A C 2.125 179.852 177.584 0.239 0.000 1.198 53 A CA 2.437 54.590 52.037 0.192 0.000 0.629 53 A CB -1.713 17.318 19.000 0.051 0.000 0.830 53 A HN 0.711 nan 8.150 nan 0.000 0.446 54 H N -1.323 117.820 119.070 0.122 0.000 2.319 54 H HA -0.144 4.415 4.556 0.006 0.000 0.299 54 H C 2.358 177.708 175.328 0.037 0.000 1.092 54 H CA 1.337 57.424 56.048 0.064 0.000 1.302 54 H CB -0.120 29.664 29.762 0.037 0.000 1.373 54 H HN 0.491 nan 8.280 nan 0.000 0.497 55 R N 1.094 121.683 120.500 0.148 0.000 2.139 55 R HA -0.162 4.180 4.340 0.002 0.000 0.243 55 R C 0.329 176.673 176.300 0.073 0.000 1.145 55 R CA 1.986 58.140 56.100 0.089 0.000 0.976 55 R CB 0.022 30.357 30.300 0.058 0.000 0.866 55 R HN 0.388 nan 8.270 nan 0.000 0.449 56 D N -1.331 119.127 120.400 0.097 0.000 2.340 56 D HA 0.150 4.791 4.640 0.002 0.000 0.217 56 D C 0.745 176.906 176.300 -0.232 0.000 1.081 56 D CA 0.830 54.842 54.000 0.019 0.000 0.842 56 D CB 0.890 41.800 40.800 0.183 0.000 0.934 56 D HN 0.508 nan 8.370 nan 0.000 0.511 57 G N 0.701 109.419 108.800 -0.137 0.000 2.141 57 G HA2 -0.270 3.691 3.960 0.002 0.000 0.242 57 G HA3 -0.270 3.691 3.960 0.002 0.000 0.242 57 G C -0.041 174.689 174.900 -0.283 0.000 0.982 57 G CA -0.449 44.520 45.100 -0.218 0.000 0.662 57 G HN 0.210 nan 8.290 nan 0.000 0.527 58 F N 1.457 121.473 119.950 0.110 0.000 2.394 58 F HA 0.577 5.097 4.527 -0.012 0.000 0.340 58 F C 1.273 177.149 175.800 0.126 0.000 1.105 58 F CA -0.398 57.655 58.000 0.089 0.000 1.124 58 F CB 1.337 40.392 39.000 0.091 0.000 1.145 58 F HN -0.066 nan 8.300 nan 0.000 0.505 59 T N 1.850 116.559 114.554 0.259 0.000 2.926 59 T HA 0.404 4.756 4.350 0.002 0.000 0.307 59 T C 0.267 175.059 174.700 0.154 0.000 1.059 59 T CA -0.118 62.084 62.100 0.171 0.000 1.122 59 T CB 0.417 69.340 68.868 0.093 0.000 0.972 59 T HN 0.771 nan 8.240 nan 0.000 0.545 60 T N 0.182 114.801 114.554 0.109 0.000 2.887 60 T HA 0.633 4.985 4.350 0.002 0.000 0.292 60 T C -1.225 173.432 174.700 -0.071 0.000 1.087 60 T CA -0.951 61.138 62.100 -0.019 0.000 1.009 60 T CB 1.771 70.527 68.868 -0.187 0.000 1.203 60 T HN 0.731 nan 8.240 nan 0.000 0.518 61 H N -0.507 118.418 119.070 -0.242 0.000 3.083 61 H HA 0.528 5.085 4.556 0.002 0.000 0.339 61 H C -1.887 173.325 175.328 -0.194 0.000 1.020 61 H CA -0.397 55.522 56.048 -0.216 0.000 1.360 61 H CB 1.725 31.401 29.762 -0.143 0.000 1.811 61 H HN 0.858 nan 8.280 nan 0.000 0.493 62 D N 3.262 123.294 120.400 -0.613 0.000 2.175 62 D HA 0.427 5.068 4.640 0.002 0.000 0.248 62 D C -0.961 175.227 176.300 -0.186 0.000 1.047 62 D CA -0.554 53.299 54.000 -0.244 0.000 0.883 62 D CB 1.421 42.078 40.800 -0.238 0.000 1.180 62 D HN 0.262 nan 8.370 nan 0.000 0.438 63 V N 4.020 123.955 119.914 0.035 0.000 2.325 63 V HA 0.208 4.329 4.120 0.002 0.000 0.280 63 V C -0.509 175.571 176.094 -0.023 0.000 1.016 63 V CA -0.734 61.578 62.300 0.019 0.000 0.818 63 V CB 1.219 33.100 31.823 0.097 0.000 1.019 63 V HN 0.776 nan 8.190 nan 0.000 0.434 64 D N 3.068 123.397 120.400 -0.119 0.000 2.792 64 D HA -0.249 4.392 4.640 0.002 0.000 0.231 64 D C 0.684 176.970 176.300 -0.024 0.000 1.160 64 D CA 1.385 55.327 54.000 -0.098 0.000 0.697 64 D CB -1.339 39.454 40.800 -0.011 0.000 1.070 64 D HN 1.070 nan 8.370 nan 0.000 0.426 65 H N -2.666 116.441 119.070 0.062 0.000 2.690 65 H HA -0.231 4.325 4.556 0.000 0.000 0.309 65 H C 1.480 176.835 175.328 0.045 0.000 1.138 65 H CA 1.015 57.104 56.048 0.069 0.000 1.142 65 H CB -1.131 28.657 29.762 0.043 0.000 1.410 65 H HN 0.523 nan 8.280 nan 0.000 0.409 66 I N -1.909 118.735 120.570 0.123 0.000 4.244 66 I HA 0.452 4.623 4.170 0.002 0.000 0.318 66 I C 0.773 176.935 176.117 0.076 0.000 1.282 66 I CA 0.748 62.092 61.300 0.073 0.000 1.276 66 I CB 0.514 38.533 38.000 0.032 0.000 1.183 66 I HN 0.323 nan 8.210 nan 0.000 0.431 67 A N -0.607 122.299 122.820 0.144 0.000 2.599 67 A HA 0.824 5.146 4.320 0.002 0.000 0.290 67 A C -0.638 177.131 177.584 0.308 0.000 1.101 67 A CA -0.005 52.153 52.037 0.201 0.000 0.674 67 A CB 1.023 20.161 19.000 0.231 0.000 1.277 67 A HN 0.266 nan 8.150 nan 0.000 0.419 68 G N -0.507 108.473 108.800 0.299 0.000 2.489 68 G HA2 0.706 4.668 3.960 0.002 0.000 0.305 68 G HA3 0.706 4.668 3.960 0.002 0.000 0.305 68 G C -1.388 173.655 174.900 0.239 0.000 1.311 68 G CA -0.140 45.199 45.100 0.398 0.000 0.813 68 G HN 1.462 nan 8.290 nan 0.000 0.480 69 R N -1.072 119.566 120.500 0.230 0.000 2.698 69 R HA 0.752 5.093 4.340 0.002 0.000 0.275 69 R C -1.479 174.847 176.300 0.044 0.000 1.001 69 R CA -0.965 55.168 56.100 0.055 0.000 0.896 69 R CB 1.787 32.047 30.300 -0.066 0.000 1.218 69 R HN 0.415 nan 8.270 nan 0.000 0.462 70 I N 1.974 122.543 120.570 -0.002 0.000 2.354 70 I HA 0.270 4.441 4.170 0.002 0.000 0.292 70 I C -0.132 175.932 176.117 -0.089 0.000 0.989 70 I CA -0.696 60.594 61.300 -0.017 0.000 1.188 70 I CB 1.893 39.881 38.000 -0.020 0.000 1.342 70 I HN 0.577 nan 8.210 nan 0.000 0.457 71 E N 5.094 125.264 120.200 -0.051 0.000 2.191 71 E HA 0.762 5.113 4.350 0.002 0.000 0.278 71 E C -0.759 175.809 176.600 -0.054 0.000 0.972 71 E CA -0.621 55.761 56.400 -0.030 0.000 0.804 71 E CB 2.290 31.989 29.700 -0.001 0.000 1.110 71 E HN 0.712 nan 8.360 nan 0.000 0.394 72 A N 1.858 124.571 122.820 -0.178 0.000 2.583 72 A HA 0.901 5.223 4.320 0.002 0.000 0.289 72 A C -0.043 177.185 177.584 -0.593 0.000 1.151 72 A CA -0.080 51.753 52.037 -0.340 0.000 0.695 72 A CB 1.423 20.084 19.000 -0.564 0.000 1.290 72 A HN 0.819 nan 8.150 nan 0.000 0.419 73 G N -0.311 107.888 108.800 -1.002 0.000 2.725 73 G HA2 0.187 4.148 3.960 0.002 0.000 0.220 73 G HA3 0.187 4.148 3.960 0.002 0.000 0.220 73 G C -0.480 174.229 174.900 -0.319 0.000 1.357 73 G CA 0.112 44.566 45.100 -1.077 0.000 0.866 73 G HN 1.173 nan 8.290 nan 0.000 0.548 74 K N -0.151 120.198 120.400 -0.085 0.000 2.561 74 K HA 0.621 4.943 4.320 0.002 0.000 0.254 74 K C -0.038 176.583 176.600 0.034 0.000 0.942 74 K CA 0.285 56.584 56.287 0.019 0.000 0.818 74 K CB 1.397 33.965 32.500 0.113 0.000 1.306 74 K HN 2.711 nan 8.250 nan 0.000 0.435 75 G N 2.116 110.921 108.800 0.008 0.000 2.355 75 G HA2 -0.149 3.813 3.960 0.002 0.000 0.619 75 G HA3 -0.149 3.813 3.960 0.002 0.000 0.619 75 G C -0.202 174.688 174.900 -0.016 0.000 1.337 75 G CA -0.529 44.575 45.100 0.007 0.000 0.993 75 G HN 0.677 nan 8.290 nan 0.000 0.599 76 N N -0.493 118.200 118.700 -0.011 0.000 2.142 76 N HA -0.044 4.698 4.740 0.002 0.000 0.186 76 N C 0.106 175.596 175.510 -0.032 0.000 1.023 76 N CA 0.866 53.906 53.050 -0.016 0.000 0.852 76 N CB 0.010 38.492 38.487 -0.007 0.000 0.998 76 N HN 0.502 nan 8.380 nan 0.000 0.424 77 D N 0.343 120.724 120.400 -0.032 0.000 2.341 77 D HA 0.150 4.792 4.640 0.002 0.000 0.245 77 D C -0.791 175.451 176.300 -0.097 0.000 1.106 77 D CA 0.036 54.011 54.000 -0.042 0.000 0.905 77 D CB 1.959 42.745 40.800 -0.023 0.000 1.202 77 D HN -0.225 nan 8.370 nan 0.000 0.426 78 V N 3.948 123.787 119.914 -0.125 0.000 2.409 78 V HA 0.335 4.456 4.120 0.002 0.000 0.290 78 V C -1.102 174.879 176.094 -0.188 0.000 1.017 78 V CA -0.890 61.263 62.300 -0.245 0.000 0.841 78 V CB 1.319 32.915 31.823 -0.378 0.000 1.003 78 V HN 0.398 nan 8.190 nan 0.000 0.426 79 L N 7.473 128.572 121.223 -0.206 0.000 2.313 79 L HA 0.810 5.151 4.340 0.002 0.000 0.282 79 L C 0.555 177.297 176.870 -0.213 0.000 1.092 79 L CA 0.830 55.543 54.840 -0.213 0.000 0.831 79 L CB 0.875 42.751 42.059 -0.304 0.000 1.159 79 L HN 0.710 nan 8.230 nan 0.000 0.442 80 G N 6.264 114.976 108.800 -0.147 0.000 2.379 80 G HA2 0.615 4.576 3.960 0.002 0.000 0.327 80 G HA3 0.615 4.576 3.960 0.002 0.000 0.327 80 G C -0.889 173.954 174.900 -0.095 0.000 1.145 80 G CA -0.559 44.475 45.100 -0.109 0.000 0.905 80 G HN 0.639 nan 8.290 nan 0.000 0.466 81 I N 2.870 123.384 120.570 -0.094 0.000 2.411 81 I HA 0.254 4.425 4.170 0.002 0.000 0.284 81 I C -0.378 175.661 176.117 -0.129 0.000 1.012 81 I CA -0.514 60.786 61.300 0.001 0.000 1.119 81 I CB 1.706 39.738 38.000 0.052 0.000 1.261 81 I HN 0.094 nan 8.210 nan 0.000 0.448 82 L N 6.453 127.540 121.223 -0.226 0.000 2.275 82 L HA 0.613 4.954 4.340 0.002 0.000 0.288 82 L C -0.075 176.709 176.870 -0.144 0.000 1.046 82 L CA -0.501 54.088 54.840 -0.418 0.000 0.805 82 L CB 1.082 42.604 42.059 -0.896 0.000 1.193 82 L HN 0.740 nan 8.230 nan 0.000 0.426 83 C N 0.636 119.931 119.300 -0.007 0.000 3.336 83 C HA 0.782 5.243 4.460 0.002 0.000 0.352 83 C C -0.539 174.616 174.990 0.275 0.000 1.567 83 C CA -0.751 58.339 59.018 0.120 0.000 1.328 83 C CB 2.145 29.899 27.740 0.023 0.000 1.922 83 C HN 0.950 nan 8.230 nan 0.000 0.439 84 H N -0.520 118.630 119.070 0.134 0.000 2.961 84 H HA 0.658 5.216 4.556 0.004 0.000 0.371 84 H C -0.409 174.948 175.328 0.049 0.000 1.190 84 H CA -0.173 55.938 56.048 0.106 0.000 1.138 84 H CB 1.698 31.516 29.762 0.093 0.000 1.816 84 H HN 1.073 nan 8.280 nan 0.000 0.551 85 V N -1.622 118.362 119.914 0.116 0.000 3.556 85 V HA 0.106 4.227 4.120 0.002 0.000 0.287 85 V C 0.455 176.594 176.094 0.075 0.000 1.422 85 V CA 0.124 62.441 62.300 0.029 0.000 1.038 85 V CB 0.038 31.851 31.823 -0.017 0.000 0.850 85 V HN 0.772 nan 8.190 nan 0.000 0.437 86 D N 0.715 121.215 120.400 0.167 0.000 2.344 86 D HA 0.418 5.059 4.640 0.002 0.000 0.244 86 D C -0.415 175.999 176.300 0.190 0.000 1.134 86 D CA -0.150 53.923 54.000 0.120 0.000 0.930 86 D CB 2.757 43.592 40.800 0.059 0.000 1.175 86 D HN 0.129 nan 8.370 nan 0.000 0.437 87 V N 0.271 120.258 119.914 0.123 0.000 3.049 87 V HA 0.274 4.395 4.120 0.002 0.000 0.309 87 V C -0.073 176.093 176.094 0.120 0.000 1.148 87 V CA -0.936 61.452 62.300 0.146 0.000 0.990 87 V CB 2.258 34.181 31.823 0.166 0.000 1.039 87 V HN 0.659 nan 8.190 nan 0.000 0.430 88 V N 2.647 122.634 119.914 0.121 0.000 3.083 88 V HA 0.657 4.778 4.120 0.002 0.000 0.306 88 V C -2.436 173.735 176.094 0.128 0.000 1.077 88 V CA -1.825 60.534 62.300 0.098 0.000 1.073 88 V CB 0.694 32.570 31.823 0.088 0.000 1.081 88 V HN 0.764 nan 8.190 nan 0.000 0.474 89 P HA 0.277 nan 4.420 nan 0.000 0.269 89 P C 0.417 177.757 177.300 0.068 0.000 1.215 89 P CA 0.461 63.633 63.100 0.120 0.000 0.780 89 P CB 0.806 32.549 31.700 0.072 0.000 0.898 90 A N 2.656 125.453 122.820 -0.037 0.000 1.831 90 A HA 0.325 4.646 4.320 0.002 0.000 0.213 90 A C 1.580 179.173 177.584 0.015 0.000 1.223 90 A CA 1.946 53.811 52.037 -0.286 0.000 0.604 90 A CB -1.570 16.895 19.000 -0.891 0.000 0.878 90 A HN 0.710 nan 8.150 nan 0.000 0.450 91 G N -1.262 107.537 108.800 -0.003 0.000 2.557 91 G HA2 -0.108 3.854 3.960 0.002 0.000 0.292 91 G HA3 -0.108 3.854 3.960 0.002 0.000 0.292 91 G C 0.452 175.471 174.900 0.197 0.000 1.162 91 G CA 1.035 46.193 45.100 0.096 0.000 0.964 91 G HN 1.567 nan 8.290 nan 0.000 0.541 92 D N 1.440 121.967 120.400 0.212 0.000 2.363 92 D HA 0.573 5.214 4.640 0.002 0.000 0.263 92 D C 1.834 178.254 176.300 0.200 0.000 1.258 92 D CA 1.343 55.443 54.000 0.168 0.000 0.907 92 D CB -0.519 40.343 40.800 0.103 0.000 1.107 92 D HN 2.433 nan 8.370 nan 0.000 0.495 93 G N 1.443 110.345 108.800 0.170 0.000 2.370 93 G HA2 -0.186 3.775 3.960 0.002 0.000 0.293 93 G HA3 -0.186 3.775 3.960 0.002 0.000 0.293 93 G C -0.049 174.927 174.900 0.127 0.000 0.992 93 G CA -0.025 45.149 45.100 0.123 0.000 1.247 93 G HN 0.655 nan 8.290 nan 0.000 0.505 94 W N 0.069 121.359 121.300 -0.016 0.000 2.287 94 W HA 0.464 5.126 4.660 0.002 0.000 0.313 94 W C 0.903 177.409 176.519 -0.022 0.000 1.267 94 W CA -0.676 56.653 57.345 -0.026 0.000 1.201 94 W CB 0.782 30.213 29.460 -0.048 0.000 1.196 94 W HN 0.255 nan 8.180 nan 0.000 0.536 95 D N 1.706 122.163 120.400 0.094 0.000 2.325 95 D HA 0.005 4.646 4.640 0.002 0.000 0.234 95 D C 0.262 176.619 176.300 0.094 0.000 1.122 95 D CA 0.569 54.604 54.000 0.058 0.000 0.850 95 D CB 0.572 41.363 40.800 -0.014 0.000 0.921 95 D HN 0.182 nan 8.370 nan 0.000 0.513 96 S N -0.190 115.622 115.700 0.187 0.000 2.595 96 S HA 0.111 4.583 4.470 0.002 0.000 0.270 96 S C -1.531 173.178 174.600 0.181 0.000 1.145 96 S CA -0.926 57.374 58.200 0.168 0.000 0.825 96 S CB 1.194 64.498 63.200 0.174 0.000 1.107 96 S HN 0.101 nan 8.310 nan 0.000 0.461 97 N N 2.245 120.992 118.700 0.077 0.000 2.405 97 N HA 0.330 5.071 4.740 0.002 0.000 0.260 97 N C -1.377 174.043 175.510 -0.150 0.000 1.152 97 N CA -1.997 51.042 53.050 -0.018 0.000 0.948 97 N CB 1.132 39.620 38.487 0.003 0.000 1.111 97 N HN 0.350 nan 8.380 nan 0.000 0.485 98 P HA -0.111 nan 4.420 nan 0.000 0.222 98 P C -0.123 176.591 177.300 -0.976 0.000 1.147 98 P CA 1.194 63.647 63.100 -1.080 0.000 0.790 98 P CB 0.037 30.544 31.700 -1.987 0.000 0.780 99 F N -0.367 119.452 119.950 -0.217 0.000 2.654 99 F HA 0.281 4.805 4.527 -0.004 0.000 0.303 99 F C 0.664 176.411 175.800 -0.087 0.000 1.099 99 F CA -0.378 57.534 58.000 -0.146 0.000 1.270 99 F CB 0.069 38.981 39.000 -0.147 0.000 1.024 99 F HN -0.213 nan 8.300 nan 0.000 0.548 100 E N 3.396 123.614 120.200 0.030 0.000 2.183 100 E HA 0.222 4.574 4.350 0.002 0.000 0.250 100 E C -2.462 174.150 176.600 0.020 0.000 0.901 100 E CA -2.217 54.202 56.400 0.032 0.000 0.741 100 E CB 1.128 30.847 29.700 0.031 0.000 1.182 100 E HN -0.082 nan 8.360 nan 0.000 0.425 101 P HA 0.008 nan 4.420 nan 0.000 0.268 101 P C -0.356 176.968 177.300 0.040 0.000 1.204 101 P CA -0.126 62.994 63.100 0.033 0.000 0.768 101 P CB 1.025 32.745 31.700 0.032 0.000 0.842 102 V N 4.736 124.679 119.914 0.049 0.000 2.384 102 V HA 0.159 4.281 4.120 0.002 0.000 0.287 102 V C 0.455 176.572 176.094 0.037 0.000 1.020 102 V CA -0.752 61.573 62.300 0.040 0.000 0.850 102 V CB 1.956 33.801 31.823 0.038 0.000 0.987 102 V HN 0.281 nan 8.190 nan 0.000 0.436 103 V N 5.112 125.046 119.914 0.034 0.000 2.383 103 V HA 0.382 4.503 4.120 0.002 0.000 0.275 103 V C 0.600 176.707 176.094 0.022 0.000 1.036 103 V CA 0.344 62.664 62.300 0.032 0.000 0.889 103 V CB 1.791 33.639 31.823 0.041 0.000 0.985 103 V HN 1.001 nan 8.190 nan 0.000 0.459 104 T N 3.796 118.356 114.554 0.011 0.000 2.876 104 T HA 0.456 4.807 4.350 0.002 0.000 0.277 104 T C 1.412 176.116 174.700 0.006 0.000 0.997 104 T CA 0.405 62.503 62.100 -0.003 0.000 0.966 104 T CB 1.542 70.389 68.868 -0.034 0.000 1.312 104 T HN 0.888 nan 8.240 nan 0.000 0.598 105 E N 0.082 120.281 120.200 -0.001 0.000 2.005 105 E HA -0.119 4.233 4.350 0.002 0.000 0.198 105 E C 1.861 178.471 176.600 0.018 0.000 1.010 105 E CA 2.376 58.782 56.400 0.011 0.000 0.825 105 E CB -1.684 28.017 29.700 0.002 0.000 0.769 105 E HN 0.848 nan 8.360 nan 0.000 0.456 106 D N -0.828 119.572 120.400 0.000 0.000 2.346 106 D HA 0.614 5.255 4.640 0.002 0.000 0.206 106 D C 0.875 177.174 176.300 -0.002 0.000 1.001 106 D CA 1.066 55.069 54.000 0.006 0.000 0.871 106 D CB 0.222 41.020 40.800 -0.003 0.000 0.943 106 D HN 0.914 nan 8.370 nan 0.000 0.518 107 A N -0.687 122.126 122.820 -0.012 0.000 2.566 107 A HA 0.722 5.043 4.320 0.002 0.000 0.292 107 A C -1.731 175.864 177.584 0.018 0.000 1.112 107 A CA -0.461 51.580 52.037 0.008 0.000 0.707 107 A CB 1.904 20.888 19.000 -0.027 0.000 1.302 107 A HN 0.700 nan 8.150 nan 0.000 0.409 108 I N 0.512 121.118 120.570 0.059 0.000 2.447 108 I HA 0.657 4.828 4.170 0.002 0.000 0.287 108 I C -1.446 174.741 176.117 0.116 0.000 1.023 108 I CA -1.423 59.913 61.300 0.061 0.000 1.083 108 I CB 0.853 38.873 38.000 0.033 0.000 1.245 108 I HN 0.458 nan 8.210 nan 0.000 0.434 109 I N 7.939 128.572 120.570 0.105 0.000 2.355 109 I HA 0.839 5.010 4.170 0.002 0.000 0.288 109 I C -0.064 176.154 176.117 0.168 0.000 0.999 109 I CA -0.278 61.116 61.300 0.157 0.000 1.163 109 I CB 1.216 39.281 38.000 0.108 0.000 1.316 109 I HN 0.888 nan 8.210 nan 0.000 0.454 110 A N 4.865 127.814 122.820 0.215 0.000 2.549 110 A HA 0.650 4.972 4.320 0.002 0.000 0.291 110 A C -1.044 176.639 177.584 0.165 0.000 1.034 110 A CA -0.876 51.246 52.037 0.141 0.000 0.655 110 A CB 1.136 20.151 19.000 0.025 0.000 1.299 110 A HN 0.630 nan 8.150 nan 0.000 0.427 111 R N 0.367 120.804 120.500 -0.105 0.000 2.537 111 R HA 0.469 4.810 4.340 0.002 0.000 0.280 111 R C 1.307 177.607 176.300 0.000 0.000 1.058 111 R CA 1.970 58.020 56.100 -0.082 0.000 1.057 111 R CB 0.092 30.093 30.300 -0.498 0.000 0.973 111 R HN 2.545 nan 8.270 nan 0.000 0.438 112 G N 2.077 110.912 108.800 0.059 0.000 2.199 112 G HA2 -0.395 3.567 3.960 0.002 0.000 0.254 112 G HA3 -0.395 3.567 3.960 0.002 0.000 0.254 112 G C 0.964 175.879 174.900 0.024 0.000 0.982 112 G CA 1.063 46.190 45.100 0.044 0.000 0.632 112 G HN 0.879 nan 8.290 nan 0.000 0.529 113 T N -1.193 113.384 114.554 0.037 0.000 2.699 113 T HA -0.070 4.282 4.350 0.002 0.000 0.268 113 T C 2.175 176.875 174.700 -0.001 0.000 1.036 113 T CA 1.901 64.014 62.100 0.023 0.000 1.147 113 T CB -0.134 68.759 68.868 0.041 0.000 0.862 113 T HN 0.307 nan 8.240 nan 0.000 0.446 114 L N 0.983 122.200 121.223 -0.009 0.000 2.130 114 L HA 0.412 4.754 4.340 0.002 0.000 0.200 114 L C 0.514 177.385 176.870 0.002 0.000 1.075 114 L CA 1.269 56.097 54.840 -0.021 0.000 0.768 114 L CB -0.482 41.547 42.059 -0.050 0.000 0.933 114 L HN 0.292 nan 8.230 nan 0.000 0.451 115 D N -1.368 119.040 120.400 0.012 0.000 2.464 115 D HA 0.200 4.841 4.640 0.002 0.000 0.243 115 D C -0.331 175.946 176.300 -0.039 0.000 1.104 115 D CA 0.098 54.104 54.000 0.009 0.000 0.883 115 D CB 0.956 41.811 40.800 0.091 0.000 1.050 115 D HN 0.020 nan 8.370 nan 0.000 0.524 116 D N 1.788 122.066 120.400 -0.203 0.000 2.514 116 D HA 0.094 4.735 4.640 0.002 0.000 0.225 116 D C 1.322 177.554 176.300 -0.114 0.000 1.159 116 D CA 0.157 54.009 54.000 -0.248 0.000 0.823 116 D CB 0.535 40.949 40.800 -0.644 0.000 1.097 116 D HN 0.167 nan 8.370 nan 0.000 0.519 117 K N 0.097 120.450 120.400 -0.079 0.000 2.113 117 K HA -0.105 4.216 4.320 0.002 0.000 0.208 117 K C 1.986 178.590 176.600 0.007 0.000 1.047 117 K CA 1.348 57.613 56.287 -0.037 0.000 0.928 117 K CB -0.183 32.300 32.500 -0.028 0.000 0.716 117 K HN 0.170 nan 8.250 nan 0.000 0.446 118 G N 2.008 110.816 108.800 0.014 0.000 2.453 118 G HA2 -0.189 3.772 3.960 0.002 0.000 0.215 118 G HA3 -0.189 3.772 3.960 0.002 0.000 0.215 118 G C -1.001 173.947 174.900 0.080 0.000 1.201 118 G CA 0.566 45.690 45.100 0.039 0.000 0.784 118 G HN 0.243 nan 8.290 nan 0.000 0.545 119 P HA 0.027 nan 4.420 nan 0.000 0.221 119 P C 1.973 179.342 177.300 0.114 0.000 1.150 119 P CA 1.293 64.503 63.100 0.182 0.000 0.800 119 P CB -0.078 31.755 31.700 0.223 0.000 0.787 120 T N -0.237 114.349 114.554 0.053 0.000 2.746 120 T HA -0.103 4.248 4.350 0.002 0.000 0.267 120 T C 1.677 176.417 174.700 0.066 0.000 1.039 120 T CA 1.003 63.116 62.100 0.021 0.000 1.142 120 T CB -0.608 68.255 68.868 -0.008 0.000 0.866 120 T HN -0.039 nan 8.240 nan 0.000 0.444 121 I N 1.587 122.228 120.570 0.119 0.000 2.202 121 I HA -0.080 4.091 4.170 0.002 0.000 0.242 121 I C 2.936 179.224 176.117 0.286 0.000 1.091 121 I CA 1.020 62.464 61.300 0.240 0.000 1.368 121 I CB -1.663 36.472 38.000 0.224 0.000 1.058 121 I HN 0.171 nan 8.210 nan 0.000 0.410 122 A N 1.138 124.071 122.820 0.190 0.000 1.892 122 A HA -0.231 4.090 4.320 0.002 0.000 0.218 122 A C 2.584 180.191 177.584 0.039 0.000 1.188 122 A CA 2.533 54.688 52.037 0.196 0.000 0.631 122 A CB -0.918 18.249 19.000 0.279 0.000 0.822 122 A HN 0.433 nan 8.150 nan 0.000 0.447 123 A N -1.736 120.929 122.820 -0.258 0.000 1.902 123 A HA -0.124 4.197 4.320 0.002 0.000 0.217 123 A C 2.188 179.651 177.584 -0.202 0.000 1.181 123 A CA 1.681 53.343 52.037 -0.626 0.000 0.623 123 A CB -0.850 17.717 19.000 -0.721 0.000 0.818 123 A HN 0.821 nan 8.150 nan 0.000 0.443 124 Y N -1.582 118.629 120.300 -0.149 0.000 2.242 124 Y HA -0.225 4.335 4.550 0.016 0.000 0.291 124 Y C 2.113 177.929 175.900 -0.140 0.000 1.137 124 Y CA 1.927 59.935 58.100 -0.154 0.000 1.181 124 Y CB -0.274 38.122 38.460 -0.106 0.000 0.989 124 Y HN 0.356 nan 8.280 nan 0.000 0.527 125 Y N -0.308 119.935 120.300 -0.094 0.000 2.314 125 Y HA -0.086 4.445 4.550 -0.032 0.000 0.293 125 Y C 2.589 178.363 175.900 -0.210 0.000 1.129 125 Y CA 1.075 59.070 58.100 -0.174 0.000 1.201 125 Y CB -0.695 37.767 38.460 0.003 0.000 0.999 125 Y HN 0.254 nan 8.280 nan 0.000 0.541 126 A N 0.404 123.224 122.820 0.000 0.000 1.892 126 A HA -0.225 4.096 4.320 0.002 0.000 0.218 126 A C 2.182 179.738 177.584 -0.045 0.000 1.188 126 A CA 2.104 54.139 52.037 -0.004 0.000 0.631 126 A CB -1.083 17.953 19.000 0.060 0.000 0.822 126 A HN 0.496 nan 8.150 nan 0.000 0.447 127 I N -0.995 119.491 120.570 -0.140 0.000 2.315 127 I HA -0.220 3.952 4.170 0.002 0.000 0.248 127 I C 2.585 178.644 176.117 -0.096 0.000 1.117 127 I CA 1.410 62.642 61.300 -0.114 0.000 1.404 127 I CB -0.294 37.491 38.000 -0.360 0.000 1.071 127 I HN 0.255 nan 8.210 nan 0.000 0.419 128 K N 1.395 121.575 120.400 -0.367 0.000 2.057 128 K HA -0.095 4.227 4.320 0.002 0.000 0.206 128 K C 2.086 178.628 176.600 -0.098 0.000 1.050 128 K CA 1.353 57.506 56.287 -0.223 0.000 0.935 128 K CB -0.107 32.009 32.500 -0.641 0.000 0.715 128 K HN 0.299 nan 8.250 nan 0.000 0.439 129 I N 1.144 121.579 120.570 -0.225 0.000 2.142 129 I HA -0.329 3.843 4.170 0.002 0.000 0.240 129 I C 2.390 178.512 176.117 0.009 0.000 1.078 129 I CA 1.130 62.294 61.300 -0.228 0.000 1.343 129 I CB -0.338 37.475 38.000 -0.312 0.000 1.046 129 I HN 0.107 nan 8.210 nan 0.000 0.405 130 L N 0.431 121.687 121.223 0.056 0.000 2.079 130 L HA -0.248 4.093 4.340 0.002 0.000 0.210 130 L C 2.611 179.542 176.870 0.101 0.000 1.081 130 L CA 1.388 56.264 54.840 0.059 0.000 0.752 130 L CB -0.483 41.580 42.059 0.006 0.000 0.896 130 L HN 0.244 nan 8.230 nan 0.000 0.433 131 E N 0.307 120.684 120.200 0.295 0.000 2.077 131 E HA -0.227 4.125 4.350 0.002 0.000 0.193 131 E C 1.728 178.437 176.600 0.181 0.000 0.989 131 E CA 1.465 58.081 56.400 0.361 0.000 0.800 131 E CB -0.101 29.899 29.700 0.499 0.000 0.746 131 E HN 0.342 nan 8.360 nan 0.000 0.452 132 D N -0.217 120.271 120.400 0.147 0.000 2.149 132 D HA -0.174 4.468 4.640 0.002 0.000 0.198 132 D C 1.744 178.113 176.300 0.114 0.000 0.990 132 D CA 1.092 55.176 54.000 0.139 0.000 0.839 132 D CB -0.265 40.668 40.800 0.221 0.000 0.948 132 D HN 0.339 nan 8.370 nan 0.000 0.460 133 M N -0.393 119.267 119.600 0.100 0.000 2.530 133 M HA -0.137 4.345 4.480 0.002 0.000 0.261 133 M C 1.140 177.466 176.300 0.043 0.000 1.067 133 M CA 1.123 56.464 55.300 0.068 0.000 1.071 133 M CB -1.011 31.626 32.600 0.061 0.000 1.405 133 M HN 0.267 nan 8.290 nan 0.000 0.478 134 N N 0.555 119.288 118.700 0.054 0.000 2.710 134 N HA -0.111 4.631 4.740 0.002 0.000 0.249 134 N C 0.151 175.659 175.510 -0.004 0.000 1.059 134 N CA 0.669 53.749 53.050 0.048 0.000 0.720 134 N CB -2.770 35.744 38.487 0.045 0.000 0.983 134 N HN 0.552 nan 8.380 nan 0.000 0.544 135 V N -2.547 117.312 119.914 -0.091 0.000 2.963 135 V HA 0.483 4.604 4.120 0.002 0.000 0.306 135 V C 0.585 176.509 176.094 -0.283 0.000 1.077 135 V CA 0.130 62.305 62.300 -0.208 0.000 1.124 135 V CB 1.827 33.441 31.823 -0.348 0.000 0.987 135 V HN 0.550 nan 8.190 nan 0.000 0.487 136 D N 4.661 124.939 120.400 -0.203 0.000 2.468 136 D HA 0.257 4.898 4.640 0.002 0.000 0.218 136 D C -0.306 175.942 176.300 -0.087 0.000 1.155 136 D CA -0.372 53.576 54.000 -0.086 0.000 0.924 136 D CB -0.202 40.581 40.800 -0.029 0.000 1.029 136 D HN 0.619 nan 8.370 nan 0.000 0.515 137 W N 3.180 124.482 121.300 0.003 0.000 2.137 137 W HA 0.222 4.882 4.660 -0.001 0.000 0.344 137 W C 1.280 177.783 176.519 -0.026 0.000 1.286 137 W CA -0.496 56.839 57.345 -0.017 0.000 1.240 137 W CB 0.629 30.087 29.460 -0.003 0.000 1.141 137 W HN 0.244 nan 8.180 nan 0.000 0.579 138 K N 0.733 121.266 120.400 0.222 0.000 2.477 138 K HA 0.224 4.545 4.320 0.002 0.000 0.208 138 K C -0.409 176.245 176.600 0.090 0.000 1.117 138 K CA 0.049 56.404 56.287 0.112 0.000 1.039 138 K CB 0.616 33.145 32.500 0.048 0.000 0.937 138 K HN 0.180 nan 8.250 nan 0.000 0.570 139 K N 0.323 120.798 120.400 0.126 0.000 2.508 139 K HA 0.417 4.738 4.320 0.002 0.000 0.260 139 K C -0.784 175.785 176.600 -0.052 0.000 0.949 139 K CA -0.826 55.479 56.287 0.030 0.000 0.834 139 K CB 2.602 35.114 32.500 0.020 0.000 1.365 139 K HN -0.114 nan 8.250 nan 0.000 0.437 140 R N 1.257 121.673 120.500 -0.139 0.000 2.500 140 R HA 0.504 4.846 4.340 0.002 0.000 0.275 140 R C -0.193 175.929 176.300 -0.298 0.000 1.051 140 R CA -0.368 55.587 56.100 -0.243 0.000 1.088 140 R CB 0.643 30.808 30.300 -0.226 0.000 1.063 140 R HN 0.433 nan 8.270 nan 0.000 0.511 141 I N 1.267 121.642 120.570 -0.325 0.000 2.498 141 I HA 0.271 4.442 4.170 0.002 0.000 0.290 141 I C -0.519 175.553 176.117 -0.074 0.000 1.032 141 I CA -0.522 60.613 61.300 -0.274 0.000 1.073 141 I CB 1.993 39.778 38.000 -0.359 0.000 1.251 141 I HN 0.480 nan 8.210 nan 0.000 0.426 142 H N 6.455 125.414 119.070 -0.185 0.000 2.708 142 H HA 0.390 4.948 4.556 0.003 0.000 0.320 142 H C -0.722 174.507 175.328 -0.165 0.000 0.991 142 H CA -0.856 55.108 56.048 -0.140 0.000 1.243 142 H CB 2.112 31.830 29.762 -0.072 0.000 1.446 142 H HN 0.488 nan 8.280 nan 0.000 0.502 143 M N 5.813 125.379 119.600 -0.057 0.000 2.094 143 M HA 0.336 4.817 4.480 0.002 0.000 0.348 143 M C -1.477 174.748 176.300 -0.125 0.000 1.267 143 M CA -0.283 54.957 55.300 -0.099 0.000 1.125 143 M CB -0.161 32.385 32.600 -0.090 0.000 1.527 143 M HN 0.497 nan 8.290 nan 0.000 0.447 144 I N 6.617 127.051 120.570 -0.225 0.000 2.336 144 I HA 0.392 4.564 4.170 0.002 0.000 0.292 144 I C -0.672 175.290 176.117 -0.259 0.000 0.991 144 I CA -0.428 60.635 61.300 -0.394 0.000 1.227 144 I CB 1.213 38.754 38.000 -0.766 0.000 1.366 144 I HN 0.691 nan 8.210 nan 0.000 0.466 145 I N 5.505 126.029 120.570 -0.078 0.000 2.466 145 I HA 0.539 4.710 4.170 0.002 0.000 0.289 145 I C 0.340 176.593 176.117 0.227 0.000 1.026 145 I CA -0.378 60.974 61.300 0.087 0.000 1.078 145 I CB 1.917 39.928 38.000 0.018 0.000 1.249 145 I HN 0.609 nan 8.210 nan 0.000 0.429 146 G N 2.091 111.102 108.800 0.352 0.000 2.644 146 G HA2 0.599 4.560 3.960 0.002 0.000 0.307 146 G HA3 0.599 4.560 3.960 0.002 0.000 0.307 146 G C 0.251 175.200 174.900 0.081 0.000 1.250 146 G CA -0.038 45.167 45.100 0.177 0.000 0.996 146 G HN 0.608 nan 8.290 nan 0.000 0.489 147 T N -3.442 111.094 114.554 -0.030 0.000 3.028 147 T HA 0.156 4.508 4.350 0.002 0.000 0.262 147 T C -0.149 174.500 174.700 -0.085 0.000 0.916 147 T CA 0.184 62.270 62.100 -0.022 0.000 0.873 147 T CB 0.541 69.401 68.868 -0.013 0.000 1.232 147 T HN 0.377 nan 8.240 nan 0.000 0.529 148 D N 2.794 123.099 120.400 -0.159 0.000 2.428 148 D HA 0.194 4.835 4.640 0.002 0.000 0.221 148 D C 1.331 177.490 176.300 -0.235 0.000 1.123 148 D CA -0.471 53.426 54.000 -0.172 0.000 0.869 148 D CB 1.314 42.016 40.800 -0.163 0.000 1.032 148 D HN 0.595 nan 8.370 nan 0.000 0.506 149 E N 2.546 122.626 120.200 -0.200 0.000 2.331 149 E HA -0.192 4.159 4.350 0.002 0.000 0.199 149 E C 0.567 177.055 176.600 -0.186 0.000 1.008 149 E CA 0.811 57.074 56.400 -0.227 0.000 0.843 149 E CB 0.088 29.685 29.700 -0.171 0.000 0.761 149 E HN 0.381 nan 8.360 nan 0.000 0.507 150 E N 1.248 121.357 120.200 -0.151 0.000 2.418 150 E HA -0.029 4.322 4.350 0.002 0.000 0.197 150 E C 0.831 177.356 176.600 -0.125 0.000 1.026 150 E CA 0.692 57.025 56.400 -0.112 0.000 0.862 150 E CB 0.242 29.893 29.700 -0.081 0.000 0.799 150 E HN 0.338 nan 8.360 nan 0.000 0.518 151 S N -0.686 114.894 115.700 -0.199 0.000 2.651 151 S HA 0.485 4.956 4.470 0.002 0.000 0.291 151 S C 0.292 174.735 174.600 -0.261 0.000 1.141 151 S CA -0.050 58.022 58.200 -0.214 0.000 1.027 151 S CB 1.767 64.792 63.200 -0.292 0.000 1.043 151 S HN 0.056 nan 8.310 nan 0.000 0.530 152 D N -0.327 119.990 120.400 -0.138 0.000 2.623 152 D HA 0.335 4.976 4.640 0.002 0.000 0.252 152 D C 0.272 176.663 176.300 0.152 0.000 1.294 152 D CA -0.738 53.235 54.000 -0.045 0.000 0.824 152 D CB -1.240 39.599 40.800 0.065 0.000 1.070 152 D HN 0.864 nan 8.370 nan 0.000 0.487 153 W N 0.219 121.602 121.300 0.139 0.000 3.382 153 W HA -0.206 4.453 4.660 -0.002 0.000 0.323 153 W C 0.636 177.316 176.519 0.268 0.000 1.237 153 W CA -0.182 57.321 57.345 0.263 0.000 0.652 153 W CB -1.676 27.901 29.460 0.196 0.000 2.310 153 W HN 0.212 nan 8.180 nan 0.000 1.304 154 K N -0.262 120.367 120.400 0.382 0.000 2.219 154 K HA 0.218 4.539 4.320 0.002 0.000 0.258 154 K C 0.880 177.651 176.600 0.285 0.000 1.008 154 K CA -0.134 56.307 56.287 0.257 0.000 0.928 154 K CB 0.565 33.169 32.500 0.173 0.000 0.983 154 K HN 0.052 nan 8.250 nan 0.000 0.484 155 c N 1.229 119.905 118.600 0.127 0.000 2.443 155 c HA -0.071 4.501 4.570 0.002 0.000 0.290 155 c C 2.345 176.555 174.090 0.201 0.000 1.476 155 c CA 0.804 57.211 56.329 0.129 0.000 1.772 155 c CB -0.960 41.572 42.510 0.035 0.000 1.714 155 c HN 0.832 nan 8.230 nan 0.000 0.562 156 T N -0.219 114.439 114.554 0.173 0.000 3.054 156 T HA 0.009 4.360 4.350 0.002 0.000 0.259 156 T C 0.443 175.229 174.700 0.142 0.000 1.092 156 T CA 0.710 62.886 62.100 0.128 0.000 1.121 156 T CB -0.190 68.729 68.868 0.085 0.000 0.912 156 T HN 0.472 nan 8.240 nan 0.000 0.489 157 D N 0.442 120.965 120.400 0.206 0.000 2.423 157 D HA 0.252 4.893 4.640 0.002 0.000 0.255 157 D C 1.237 177.628 176.300 0.151 0.000 1.174 157 D CA -0.406 53.686 54.000 0.153 0.000 1.008 157 D CB 0.633 41.514 40.800 0.135 0.000 1.101 157 D HN -0.114 nan 8.370 nan 0.000 0.516 158 R N 0.303 120.851 120.500 0.080 0.000 2.096 158 R HA -0.235 4.106 4.340 0.002 0.000 0.240 158 R C 2.098 178.436 176.300 0.063 0.000 1.139 158 R CA 1.601 57.736 56.100 0.058 0.000 0.952 158 R CB -1.176 29.141 30.300 0.029 0.000 0.854 158 R HN 0.590 nan 8.270 nan 0.000 0.436 159 Y N -0.310 119.962 120.300 -0.046 0.000 2.053 159 Y HA -0.237 4.314 4.550 0.002 0.000 0.277 159 Y C 1.709 177.487 175.900 -0.202 0.000 1.159 159 Y CA 2.332 60.334 58.100 -0.164 0.000 1.125 159 Y CB -0.459 37.853 38.460 -0.246 0.000 0.969 159 Y HN 0.104 nan 8.280 nan 0.000 0.492 160 F N 0.130 120.230 119.950 0.250 0.000 2.558 160 F HA 0.008 4.537 4.527 0.004 0.000 0.298 160 F C 2.155 177.979 175.800 0.040 0.000 1.119 160 F CA 0.807 58.889 58.000 0.135 0.000 1.451 160 F CB -0.616 38.511 39.000 0.211 0.000 1.091 160 F HN -0.070 nan 8.300 nan 0.000 0.563 161 K N -0.087 120.411 120.400 0.163 0.000 2.107 161 K HA -0.228 4.094 4.320 0.002 0.000 0.211 161 K C 1.751 178.372 176.600 0.035 0.000 1.049 161 K CA 2.283 58.621 56.287 0.086 0.000 0.927 161 K CB -0.295 32.234 32.500 0.048 0.000 0.714 161 K HN 0.432 nan 8.250 nan 0.000 0.452 162 T N -2.922 111.607 114.554 -0.041 0.000 2.966 162 T HA 0.128 4.479 4.350 0.002 0.000 0.254 162 T C 0.208 174.818 174.700 -0.150 0.000 0.961 162 T CA -0.554 61.498 62.100 -0.079 0.000 0.915 162 T CB 0.366 69.181 68.868 -0.089 0.000 1.186 162 T HN -0.138 nan 8.240 nan 0.000 0.505 163 E N 2.196 122.221 120.200 -0.291 0.000 2.319 163 E HA 0.378 4.729 4.350 0.002 0.000 0.268 163 E C -0.213 176.370 176.600 -0.028 0.000 1.050 163 E CA -0.612 55.567 56.400 -0.369 0.000 0.878 163 E CB 1.088 30.132 29.700 -1.094 0.000 1.066 163 E HN 0.552 nan 8.360 nan 0.000 0.406 164 E N 1.373 121.599 120.200 0.043 0.000 2.442 164 E HA -0.027 4.325 4.350 0.002 0.000 0.262 164 E C -0.412 176.350 176.600 0.270 0.000 1.004 164 E CA -0.045 56.442 56.400 0.144 0.000 0.928 164 E CB 0.547 30.331 29.700 0.139 0.000 0.937 164 E HN 0.336 nan 8.360 nan 0.000 0.446 165 M N 6.072 125.761 119.600 0.148 0.000 2.162 165 M HA 0.280 4.761 4.480 0.002 0.000 0.356 165 M C -2.255 174.027 176.300 -0.028 0.000 1.303 165 M CA -1.866 53.438 55.300 0.007 0.000 1.116 165 M CB 0.987 33.417 32.600 -0.284 0.000 1.632 165 M HN 0.293 nan 8.290 nan 0.000 0.469 166 P HA -0.006 nan 4.420 nan 0.000 0.266 166 P C 0.186 177.480 177.300 -0.011 0.000 1.195 166 P CA 0.140 63.219 63.100 -0.034 0.000 0.768 166 P CB 0.671 32.346 31.700 -0.041 0.000 0.838 167 T N 2.731 117.314 114.554 0.048 0.000 3.023 167 T HA 0.117 4.468 4.350 0.002 0.000 0.266 167 T C 0.534 175.312 174.700 0.131 0.000 1.093 167 T CA 0.669 62.858 62.100 0.148 0.000 1.129 167 T CB -0.645 68.276 68.868 0.090 0.000 0.899 167 T HN 0.401 nan 8.240 nan 0.000 0.491 168 L N -3.877 117.397 121.223 0.085 0.000 2.892 168 L HA 0.843 5.185 4.340 0.002 0.000 0.269 168 L C -0.363 176.579 176.870 0.120 0.000 1.058 168 L CA -0.905 54.022 54.840 0.144 0.000 0.923 168 L CB 1.363 43.507 42.059 0.142 0.000 1.518 168 L HN 0.125 nan 8.230 nan 0.000 0.402 169 G N -0.084 108.872 108.800 0.261 0.000 2.333 169 G HA2 0.404 4.365 3.960 0.002 0.000 0.288 169 G HA3 0.404 4.365 3.960 0.002 0.000 0.288 169 G C -2.624 172.583 174.900 0.513 0.000 1.286 169 G CA -0.262 44.997 45.100 0.266 0.000 0.865 169 G HN 0.908 nan 8.290 nan 0.000 0.506 170 F N 0.886 120.989 119.950 0.255 0.000 2.547 170 F HA 0.806 5.332 4.527 -0.001 0.000 0.316 170 F C -0.144 175.697 175.800 0.068 0.000 1.121 170 F CA -0.690 57.475 58.000 0.274 0.000 0.911 170 F CB 2.165 41.447 39.000 0.470 0.000 1.179 170 F HN 1.211 nan 8.300 nan 0.000 0.443 171 A N 7.381 129.927 122.820 -0.458 0.000 3.007 171 A HA 0.495 4.816 4.320 0.002 0.000 0.314 171 A C -2.509 174.815 177.584 -0.432 0.000 1.153 171 A CA -0.935 50.817 52.037 -0.475 0.000 0.780 171 A CB 0.038 18.802 19.000 -0.394 0.000 1.258 171 A HN 0.503 nan 8.150 nan 0.000 0.460 172 P HA 0.023 nan 4.420 nan 0.000 0.218 172 P C 0.894 178.130 177.300 -0.105 0.000 1.149 172 P CA 2.022 64.880 63.100 -0.403 0.000 0.817 172 P CB 0.176 31.655 31.700 -0.367 0.000 0.785 173 D N -1.326 119.050 120.400 -0.039 0.000 2.363 173 D HA 0.501 5.142 4.640 0.002 0.000 0.214 173 D C 0.730 177.061 176.300 0.053 0.000 1.093 173 D CA 0.151 54.173 54.000 0.037 0.000 0.837 173 D CB 0.091 40.946 40.800 0.092 0.000 0.948 173 D HN 0.336 nan 8.370 nan 0.000 0.507 174 A N -0.300 122.553 122.820 0.055 0.000 2.330 174 A HA 0.586 4.907 4.320 0.002 0.000 0.327 174 A C 0.765 178.346 177.584 -0.005 0.000 1.155 174 A CA -0.206 51.878 52.037 0.077 0.000 0.803 174 A CB 1.529 20.656 19.000 0.211 0.000 1.208 174 A HN 0.158 nan 8.150 nan 0.000 0.477 175 E N 1.200 121.356 120.200 -0.072 0.000 2.250 175 E HA 0.054 4.405 4.350 0.002 0.000 0.192 175 E C -0.738 175.566 176.600 -0.494 0.000 0.986 175 E CA 0.906 57.111 56.400 -0.325 0.000 0.849 175 E CB 0.095 29.495 29.700 -0.500 0.000 0.797 175 E HN 0.644 nan 8.360 nan 0.000 0.482 176 F N 1.508 121.527 119.950 0.114 0.000 2.623 176 F HA 0.337 4.865 4.527 0.002 0.000 0.361 176 F C -2.269 173.572 175.800 0.068 0.000 1.469 176 F CA -2.316 55.753 58.000 0.115 0.000 1.126 176 F CB 0.934 39.994 39.000 0.099 0.000 1.221 176 F HN -0.094 nan 8.300 nan 0.000 0.536 177 P HA -0.072 nan 4.420 nan 0.000 0.270 177 P C 0.118 177.327 177.300 -0.151 0.000 1.223 177 P CA -0.090 63.002 63.100 -0.013 0.000 0.785 177 P CB 1.366 32.906 31.700 -0.266 0.000 0.923 178 c N 4.488 122.854 118.600 -0.391 0.000 2.615 178 c HA 0.394 4.965 4.570 0.002 0.000 0.503 178 c C 0.154 173.830 174.090 -0.691 0.000 1.039 178 c CA -0.382 55.554 56.329 -0.655 0.000 1.226 178 c CB -3.048 38.724 42.510 -1.229 0.000 1.447 178 c HN 0.261 nan 8.230 nan 0.000 0.572 179 I N 4.501 124.847 120.570 -0.373 0.000 2.545 179 I HA 0.326 4.497 4.170 0.002 0.000 0.292 179 I C -0.088 176.008 176.117 -0.034 0.000 1.040 179 I CA -0.744 60.409 61.300 -0.245 0.000 1.068 179 I CB 1.270 39.109 38.000 -0.268 0.000 1.251 179 I HN 0.371 nan 8.210 nan 0.000 0.424 180 H N 3.198 122.288 119.070 0.033 0.000 2.871 180 H HA 0.273 4.831 4.556 0.002 0.000 0.355 180 H C 0.495 175.879 175.328 0.092 0.000 1.092 180 H CA 0.699 56.776 56.048 0.049 0.000 1.420 180 H CB 1.249 31.026 29.762 0.025 0.000 1.400 180 H HN 0.921 nan 8.280 nan 0.000 0.604 181 G N 2.127 111.034 108.800 0.179 0.000 3.450 181 G HA2 -0.011 3.950 3.960 0.002 0.000 0.147 181 G HA3 -0.011 3.950 3.960 0.002 0.000 0.147 181 G C -0.542 174.306 174.900 -0.085 0.000 1.269 181 G CA -0.335 44.775 45.100 0.017 0.000 1.388 181 G HN 0.461 nan 8.290 nan 0.000 0.731 182 E N 1.647 121.724 120.200 -0.205 0.000 2.200 182 E HA 0.465 4.816 4.350 0.002 0.000 0.283 182 E C 0.081 176.615 176.600 -0.109 0.000 1.015 182 E CA -0.489 55.778 56.400 -0.222 0.000 0.819 182 E CB 0.842 30.240 29.700 -0.504 0.000 1.081 182 E HN 0.136 nan 8.360 nan 0.000 0.397 183 K N 2.316 122.664 120.400 -0.086 0.000 2.518 183 K HA 0.055 4.376 4.320 0.002 0.000 0.276 183 K C 0.305 176.809 176.600 -0.161 0.000 0.974 183 K CA 0.464 56.689 56.287 -0.103 0.000 0.986 183 K CB 0.523 32.974 32.500 -0.080 0.000 0.901 183 K HN 0.744 nan 8.250 nan 0.000 0.497 184 G N 2.236 110.805 108.800 -0.386 0.000 2.569 184 G HA2 0.339 4.300 3.960 0.002 0.000 0.249 184 G HA3 0.339 4.300 3.960 0.002 0.000 0.249 184 G C -0.521 174.091 174.900 -0.480 0.000 1.216 184 G CA -0.379 44.319 45.100 -0.670 0.000 0.845 184 G HN 0.530 nan 8.290 nan 0.000 0.568 185 I N 0.299 120.734 120.570 -0.225 0.000 2.710 185 I HA 0.517 4.688 4.170 0.002 0.000 0.290 185 I C -0.739 175.405 176.117 0.046 0.000 1.318 185 I CA -0.351 60.935 61.300 -0.024 0.000 1.045 185 I CB 1.633 39.627 38.000 -0.009 0.000 1.307 185 I HN 0.594 nan 8.210 nan 0.000 0.424 186 T N 4.499 119.094 114.554 0.068 0.000 2.887 186 T HA 0.787 5.138 4.350 0.002 0.000 0.292 186 T C -0.322 174.445 174.700 0.111 0.000 1.087 186 T CA -0.642 61.514 62.100 0.094 0.000 1.009 186 T CB 2.027 70.949 68.868 0.090 0.000 1.203 186 T HN 0.731 nan 8.240 nan 0.000 0.518 187 T N -0.233 114.417 114.554 0.160 0.000 2.906 187 T HA 0.871 5.223 4.350 0.002 0.000 0.295 187 T C -1.164 173.687 174.700 0.252 0.000 1.061 187 T CA -0.929 61.209 62.100 0.063 0.000 1.000 187 T CB 1.268 70.169 68.868 0.056 0.000 1.103 187 T HN 0.773 nan 8.240 nan 0.000 0.486 188 F N -1.537 118.505 119.950 0.155 0.000 2.719 188 F HA 0.724 5.252 4.527 0.002 0.000 0.309 188 F C -1.887 174.020 175.800 0.177 0.000 1.138 188 F CA -1.248 56.852 58.000 0.167 0.000 0.943 188 F CB 0.638 39.758 39.000 0.201 0.000 1.304 188 F HN 0.385 nan 8.300 nan 0.000 0.445 189 D N 2.045 122.679 120.400 0.390 0.000 2.163 189 D HA 0.561 5.203 4.640 0.002 0.000 0.248 189 D C -0.699 175.866 176.300 0.442 0.000 1.035 189 D CA -0.171 54.019 54.000 0.317 0.000 0.872 189 D CB 2.329 43.256 40.800 0.212 0.000 1.183 189 D HN 0.595 nan 8.370 nan 0.000 0.445 190 L N 1.605 123.107 121.223 0.465 0.000 2.265 190 L HA 0.431 4.772 4.340 0.002 0.000 0.289 190 L C -0.462 176.678 176.870 0.451 0.000 1.033 190 L CA -0.863 54.273 54.840 0.493 0.000 0.814 190 L CB 1.238 43.628 42.059 0.552 0.000 1.203 190 L HN -0.058 nan 8.230 nan 0.000 0.423 191 V N 3.253 123.352 119.914 0.308 0.000 2.459 191 V HA 0.285 4.406 4.120 0.002 0.000 0.295 191 V C 0.012 175.989 176.094 -0.195 0.000 1.029 191 V CA -0.590 61.771 62.300 0.102 0.000 0.874 191 V CB 1.851 33.692 31.823 0.030 0.000 0.985 191 V HN 0.758 nan 8.190 nan 0.000 0.438 192 Q N 3.568 123.072 119.800 -0.493 0.000 2.259 192 Q HA 0.287 4.629 4.340 0.002 0.000 0.249 192 Q C -0.548 175.129 176.000 -0.539 0.000 0.914 192 Q CA -0.645 54.488 55.803 -1.116 0.000 0.904 192 Q CB 0.909 29.072 28.738 -0.959 0.000 1.213 192 Q HN 0.717 nan 8.270 nan 0.000 0.428 193 N N 3.933 122.354 118.700 -0.464 0.000 2.422 193 N HA 0.089 4.831 4.740 0.002 0.000 0.264 193 N C -0.593 174.800 175.510 -0.195 0.000 1.063 193 N CA -0.081 52.822 53.050 -0.244 0.000 0.959 193 N CB 0.953 39.343 38.487 -0.162 0.000 1.087 193 N HN 0.436 nan 8.380 nan 0.000 0.483 194 K N 1.628 121.931 120.400 -0.160 0.000 2.485 194 K HA 0.025 4.346 4.320 0.002 0.000 0.277 194 K C -0.561 175.994 176.600 -0.075 0.000 0.990 194 K CA -0.110 56.104 56.287 -0.122 0.000 0.994 194 K CB 0.569 32.996 32.500 -0.120 0.000 0.906 194 K HN 0.301 nan 8.250 nan 0.000 0.488 195 L N 4.968 126.164 121.223 -0.045 0.000 2.356 195 L HA 0.179 4.520 4.340 0.002 0.000 0.264 195 L C -0.172 176.690 176.870 -0.013 0.000 1.029 195 L CA -0.099 54.730 54.840 -0.019 0.000 0.897 195 L CB 0.430 42.494 42.059 0.008 0.000 1.256 195 L HN 0.565 nan 8.230 nan 0.000 0.444 196 T N 0.463 115.005 114.554 -0.021 0.000 4.098 196 T HA 0.483 4.834 4.350 0.002 0.000 0.291 196 T C 0.252 174.947 174.700 -0.007 0.000 1.440 196 T CA -0.588 61.502 62.100 -0.016 0.000 1.164 196 T CB -0.227 68.627 68.868 -0.024 0.000 1.313 196 T HN 0.575 nan 8.240 nan 0.000 0.951 197 E N 0.353 120.554 120.200 0.001 0.000 2.469 197 E HA 0.683 5.034 4.350 0.002 0.000 0.246 197 E C -0.239 176.365 176.600 0.007 0.000 0.969 197 E CA -0.879 55.524 56.400 0.005 0.000 0.881 197 E CB 0.360 30.067 29.700 0.011 0.000 1.320 197 E HN 0.439 nan 8.360 nan 0.000 0.421 198 D N 0.019 120.424 120.400 0.009 0.000 2.362 198 D HA 0.542 5.184 4.640 0.002 0.000 0.247 198 D C -0.716 175.591 176.300 0.011 0.000 1.050 198 D CA -0.681 53.324 54.000 0.008 0.000 0.839 198 D CB 1.204 42.007 40.800 0.005 0.000 1.283 198 D HN 0.484 nan 8.370 nan 0.000 0.477 199 Q N 0.117 119.924 119.800 0.012 0.000 2.590 199 Q HA 0.515 4.856 4.340 0.002 0.000 0.295 199 Q C -1.537 174.469 176.000 0.009 0.000 0.973 199 Q CA -0.935 54.876 55.803 0.013 0.000 0.768 199 Q CB 1.338 30.087 28.738 0.019 0.000 1.479 199 Q HN 0.319 nan 8.270 nan 0.000 0.419 200 D N 1.362 121.766 120.400 0.007 0.000 2.378 200 D HA 0.024 4.665 4.640 0.002 0.000 0.238 200 D C -0.445 175.855 176.300 -0.000 0.000 1.180 200 D CA 0.059 54.060 54.000 0.002 0.000 0.895 200 D CB 0.647 41.447 40.800 -0.000 0.000 1.192 200 D HN 0.531 nan 8.370 nan 0.000 0.438 201 E N 0.974 121.169 120.200 -0.008 0.000 2.414 201 E HA 0.138 4.489 4.350 0.002 0.000 0.263 201 E C -2.188 174.398 176.600 -0.023 0.000 1.000 201 E CA -1.221 55.171 56.400 -0.014 0.000 0.914 201 E CB 0.536 30.223 29.700 -0.022 0.000 0.948 201 E HN 0.129 nan 8.360 nan 0.000 0.444 202 P HA 0.233 nan 4.420 nan 0.000 0.290 202 P C -0.581 176.660 177.300 -0.098 0.000 1.283 202 P CA -0.514 62.569 63.100 -0.028 0.000 0.869 202 P CB 1.236 32.944 31.700 0.012 0.000 1.100 203 D N -0.047 120.265 120.400 -0.146 0.000 2.158 203 D HA -0.139 4.502 4.640 0.002 0.000 0.197 203 D C -0.039 175.813 176.300 -0.747 0.000 0.995 203 D CA 2.141 55.888 54.000 -0.422 0.000 0.846 203 D CB -0.380 40.194 40.800 -0.377 0.000 0.941 203 D HN 0.472 nan 8.370 nan 0.000 0.456 204 Y N -1.041 119.253 120.300 -0.010 0.000 2.470 204 Y HA 0.320 4.871 4.550 0.002 0.000 0.341 204 Y C -0.256 175.643 175.900 -0.003 0.000 1.021 204 Y CA -1.017 57.078 58.100 -0.008 0.000 1.025 204 Y CB 1.856 40.303 38.460 -0.022 0.000 1.266 204 Y HN -0.335 nan 8.280 nan 0.000 0.448 205 E N 3.365 123.650 120.200 0.141 0.000 2.165 205 E HA 0.393 4.744 4.350 0.002 0.000 0.266 205 E C -1.653 175.012 176.600 0.108 0.000 0.889 205 E CA -1.114 55.347 56.400 0.102 0.000 0.756 205 E CB 1.301 31.044 29.700 0.071 0.000 1.131 205 E HN 0.644 nan 8.360 nan 0.000 0.411 206 L N 6.376 127.650 121.223 0.085 0.000 2.369 206 L HA 0.215 4.556 4.340 0.002 0.000 0.279 206 L C 0.071 177.038 176.870 0.163 0.000 1.108 206 L CA 0.615 55.500 54.840 0.075 0.000 0.852 206 L CB 0.340 42.356 42.059 -0.072 0.000 1.169 206 L HN 0.767 nan 8.230 nan 0.000 0.452 207 I N 2.527 123.190 120.570 0.155 0.000 2.429 207 I HA 0.068 4.239 4.170 0.002 0.000 0.247 207 I C 0.712 176.954 176.117 0.208 0.000 1.099 207 I CA 0.954 62.350 61.300 0.161 0.000 1.422 207 I CB -0.273 37.783 38.000 0.093 0.000 1.112 207 I HN 0.774 nan 8.210 nan 0.000 0.430 208 T N -2.259 112.415 114.554 0.200 0.000 2.864 208 T HA 0.595 4.946 4.350 0.002 0.000 0.299 208 T C -1.137 173.739 174.700 0.293 0.000 1.166 208 T CA -0.608 61.635 62.100 0.238 0.000 1.007 208 T CB 2.671 71.609 68.868 0.118 0.000 1.219 208 T HN -0.009 nan 8.240 nan 0.000 0.506 209 F N 1.210 121.256 119.950 0.159 0.000 2.588 209 F HA 0.656 5.184 4.527 0.002 0.000 0.314 209 F C -1.443 174.435 175.800 0.130 0.000 1.134 209 F CA -0.663 57.426 58.000 0.148 0.000 0.961 209 F CB 1.728 40.859 39.000 0.218 0.000 1.239 209 F HN 1.007 nan 8.300 nan 0.000 0.448 210 K N 3.224 123.525 120.400 -0.166 0.000 2.523 210 K HA 0.781 5.103 4.320 0.002 0.000 0.257 210 K C -1.747 174.830 176.600 -0.039 0.000 0.932 210 K CA -0.946 55.374 56.287 0.056 0.000 0.812 210 K CB 2.192 34.721 32.500 0.049 0.000 1.326 210 K HN 0.524 nan 8.250 nan 0.000 0.433 211 S N 1.129 116.931 115.700 0.171 0.000 2.563 211 S HA 0.685 5.156 4.470 0.002 0.000 0.279 211 S C -0.438 174.285 174.600 0.205 0.000 1.155 211 S CA 0.517 58.829 58.200 0.187 0.000 0.928 211 S CB 1.030 64.409 63.200 0.298 0.000 1.107 211 S HN 1.559 nan 8.310 nan 0.000 0.462 212 G N 2.089 110.996 108.800 0.179 0.000 2.760 212 G HA2 0.398 4.359 3.960 0.002 0.000 0.246 212 G HA3 0.398 4.359 3.960 0.002 0.000 0.246 212 G C -0.428 174.548 174.900 0.126 0.000 1.359 212 G CA 0.623 45.821 45.100 0.163 0.000 0.861 212 G HN 1.594 nan 8.290 nan 0.000 0.541 213 E N -0.994 119.271 120.200 0.108 0.000 2.460 213 E HA 0.795 5.146 4.350 0.002 0.000 0.277 213 E C 0.380 176.916 176.600 -0.108 0.000 1.010 213 E CA -0.102 56.304 56.400 0.009 0.000 0.838 213 E CB 0.676 30.401 29.700 0.041 0.000 1.448 213 E HN 0.988 nan 8.360 nan 0.000 0.462 214 R N 0.960 121.267 120.500 -0.323 0.000 4.792 214 R HA 0.297 4.638 4.340 0.002 0.000 0.205 214 R C -1.010 175.012 176.300 -0.463 0.000 1.875 214 R CA 0.061 55.983 56.100 -0.296 0.000 1.588 214 R CB -0.985 29.183 30.300 -0.219 0.000 1.401 214 R HN 0.462 nan 8.270 nan 0.000 0.834 215 Y N -0.430 119.897 120.300 0.045 0.000 2.562 215 Y HA 0.175 4.727 4.550 0.002 0.000 0.343 215 Y C 0.762 176.686 175.900 0.040 0.000 1.025 215 Y CA -1.693 56.431 58.100 0.040 0.000 1.082 215 Y CB 1.111 39.595 38.460 0.040 0.000 1.264 215 Y HN 0.126 nan 8.280 nan 0.000 0.478 216 N N 2.197 121.022 118.700 0.208 0.000 3.243 216 N HA 0.137 4.878 4.740 0.002 0.000 0.310 216 N C -1.026 174.561 175.510 0.130 0.000 1.313 216 N CA -0.031 53.094 53.050 0.126 0.000 1.204 216 N CB -0.050 38.494 38.487 0.095 0.000 1.483 216 N HN 0.393 nan 8.380 nan 0.000 0.553 217 M N 1.133 120.821 119.600 0.146 0.000 2.602 217 M HA 0.296 4.777 4.480 0.002 0.000 0.312 217 M C -0.352 176.005 176.300 0.095 0.000 1.181 217 M CA -0.906 54.465 55.300 0.118 0.000 0.910 217 M CB 2.055 34.733 32.600 0.130 0.000 1.723 217 M HN -0.230 nan 8.290 nan 0.000 0.459 218 V N 4.208 124.160 119.914 0.063 0.000 2.427 218 V HA 0.192 4.313 4.120 0.002 0.000 0.268 218 V C -2.036 174.112 176.094 0.091 0.000 1.046 218 V CA -1.331 61.005 62.300 0.062 0.000 0.970 218 V CB 0.467 32.304 31.823 0.022 0.000 1.001 218 V HN 0.594 nan 8.190 nan 0.000 0.476 219 P HA 0.121 nan 4.420 nan 0.000 0.267 219 P C -0.219 177.166 177.300 0.141 0.000 1.209 219 P CA -0.050 63.138 63.100 0.147 0.000 0.763 219 P CB 0.439 32.245 31.700 0.177 0.000 0.816 220 D N 0.557 121.041 120.400 0.139 0.000 2.424 220 D HA 0.082 4.723 4.640 0.002 0.000 0.220 220 D C -0.292 176.116 176.300 0.180 0.000 1.150 220 D CA -0.062 54.014 54.000 0.128 0.000 0.831 220 D CB -0.528 40.328 40.800 0.093 0.000 0.981 220 D HN 0.431 nan 8.370 nan 0.000 0.500 221 H N -0.344 118.772 119.070 0.077 0.000 2.954 221 H HA 0.685 5.242 4.556 0.002 0.000 0.361 221 H C -1.740 173.619 175.328 0.052 0.000 1.122 221 H CA -0.557 55.526 56.048 0.058 0.000 1.217 221 H CB 1.905 31.691 29.762 0.040 0.000 1.776 221 H HN 0.097 nan 8.280 nan 0.000 0.533 222 A N 3.967 126.522 122.820 -0.442 0.000 2.520 222 A HA 0.549 4.870 4.320 0.002 0.000 0.298 222 A C -1.394 175.890 177.584 -0.499 0.000 1.051 222 A CA -0.702 51.137 52.037 -0.331 0.000 0.690 222 A CB 1.825 20.756 19.000 -0.116 0.000 1.281 222 A HN 0.699 nan 8.150 nan 0.000 0.402 223 E N 1.212 121.103 120.200 -0.515 0.000 2.275 223 E HA 0.663 5.015 4.350 0.002 0.000 0.270 223 E C -1.121 175.180 176.600 -0.499 0.000 0.882 223 E CA -0.686 55.483 56.400 -0.385 0.000 0.758 223 E CB 1.995 31.605 29.700 -0.150 0.000 1.195 223 E HN 1.061 nan 8.360 nan 0.000 0.419 224 A N 4.675 127.317 122.820 -0.297 0.000 2.343 224 A HA 0.651 4.972 4.320 0.002 0.000 0.316 224 A C -0.790 176.765 177.584 -0.047 0.000 1.104 224 A CA -0.700 51.272 52.037 -0.108 0.000 0.768 224 A CB 1.051 20.084 19.000 0.055 0.000 1.213 224 A HN 0.647 nan 8.150 nan 0.000 0.456 225 R N 1.453 121.966 120.500 0.022 0.000 2.360 225 R HA 0.589 4.930 4.340 0.002 0.000 0.318 225 R C -1.462 174.873 176.300 0.059 0.000 0.950 225 R CA -0.406 55.710 56.100 0.026 0.000 0.837 225 R CB 2.019 32.336 30.300 0.029 0.000 1.165 225 R HN 0.453 nan 8.270 nan 0.000 0.458 226 V N 4.625 124.570 119.914 0.051 0.000 2.588 226 V HA 0.288 4.409 4.120 0.002 0.000 0.304 226 V C -0.793 175.362 176.094 0.101 0.000 1.042 226 V CA -0.938 61.413 62.300 0.086 0.000 0.877 226 V CB 2.033 33.905 31.823 0.083 0.000 0.996 226 V HN 0.504 nan 8.190 nan 0.000 0.425 227 L N 6.550 127.835 121.223 0.104 0.000 2.260 227 L HA 0.510 4.851 4.340 0.002 0.000 0.289 227 L C -0.229 176.687 176.870 0.076 0.000 1.057 227 L CA 0.296 55.180 54.840 0.074 0.000 0.811 227 L CB 1.316 43.404 42.059 0.050 0.000 1.184 227 L HN 0.487 nan 8.230 nan 0.000 0.429 228 V N 6.484 126.431 119.914 0.056 0.000 2.348 228 V HA 0.211 4.333 4.120 0.002 0.000 0.270 228 V C 1.277 177.307 176.094 -0.107 0.000 1.037 228 V CA -0.603 61.681 62.300 -0.027 0.000 0.872 228 V CB 0.671 32.537 31.823 0.071 0.000 1.002 228 V HN 0.873 nan 8.190 nan 0.000 0.464 229 K N 4.105 124.384 120.400 -0.201 0.000 1.987 229 K HA -0.141 4.180 4.320 0.002 0.000 0.216 229 K C 1.015 177.541 176.600 -0.122 0.000 1.051 229 K CA 2.084 58.281 56.287 -0.151 0.000 0.942 229 K CB 0.153 32.541 32.500 -0.185 0.000 0.722 229 K HN 0.865 nan 8.250 nan 0.000 0.444 230 E N 0.835 120.937 120.200 -0.163 0.000 2.819 230 E HA 0.184 4.535 4.350 0.002 0.000 0.241 230 E C -0.363 176.196 176.600 -0.067 0.000 0.987 230 E CA -0.400 55.942 56.400 -0.096 0.000 1.024 230 E CB -0.304 29.338 29.700 -0.096 0.000 1.448 230 E HN 0.420 nan 8.360 nan 0.000 0.484 231 N N -0.702 117.984 118.700 -0.023 0.000 2.288 231 N HA 0.109 4.850 4.740 0.002 0.000 0.237 231 N C 0.400 175.944 175.510 0.055 0.000 1.311 231 N CA 0.371 53.431 53.050 0.016 0.000 0.909 231 N CB 0.736 39.236 38.487 0.021 0.000 1.167 231 N HN 0.563 nan 8.380 nan 0.000 0.476 232 M N -0.306 119.338 119.600 0.072 0.000 2.279 232 M HA -0.015 4.466 4.480 0.002 0.000 0.306 232 M C 1.522 177.888 176.300 0.109 0.000 0.965 232 M CA 0.023 55.389 55.300 0.110 0.000 1.038 232 M CB 0.140 32.794 32.600 0.090 0.000 1.636 232 M HN 0.749 nan 8.290 nan 0.000 0.574 233 T N -1.580 113.025 114.554 0.086 0.000 2.821 233 T HA -0.135 4.216 4.350 0.002 0.000 0.267 233 T C 1.197 175.956 174.700 0.097 0.000 1.046 233 T CA 1.729 63.877 62.100 0.079 0.000 1.139 233 T CB -0.221 68.682 68.868 0.058 0.000 0.871 233 T HN 0.146 nan 8.240 nan 0.000 0.454 234 D N 1.452 121.917 120.400 0.107 0.000 2.097 234 D HA -0.075 4.566 4.640 0.002 0.000 0.195 234 D C 2.439 178.836 176.300 0.162 0.000 0.989 234 D CA 1.666 55.738 54.000 0.120 0.000 0.827 234 D CB -0.552 40.318 40.800 0.116 0.000 0.966 234 D HN 0.507 nan 8.370 nan 0.000 0.456 235 V N 0.155 120.184 119.914 0.192 0.000 2.427 235 V HA -0.174 3.948 4.120 0.002 0.000 0.248 235 V C 2.488 178.718 176.094 0.226 0.000 1.051 235 V CA 1.057 63.480 62.300 0.206 0.000 1.048 235 V CB -0.712 31.209 31.823 0.162 0.000 0.666 235 V HN 0.127 nan 8.190 nan 0.000 0.456 236 I N 0.303 120.974 120.570 0.169 0.000 2.163 236 I HA -0.265 3.906 4.170 0.002 0.000 0.240 236 I C 2.811 179.035 176.117 0.178 0.000 1.081 236 I CA 2.127 63.524 61.300 0.160 0.000 1.353 236 I CB -0.372 37.698 38.000 0.116 0.000 1.054 236 I HN 0.372 nan 8.210 nan 0.000 0.407 237 Q N 1.318 121.207 119.800 0.147 0.000 2.077 237 Q HA -0.272 4.069 4.340 0.002 0.000 0.206 237 Q C 1.651 177.761 176.000 0.183 0.000 0.989 237 Q CA 2.220 58.102 55.803 0.132 0.000 0.853 237 Q CB -0.191 28.604 28.738 0.094 0.000 0.907 237 Q HN 0.415 nan 8.270 nan 0.000 0.418 238 D N -0.641 119.904 120.400 0.242 0.000 2.178 238 D HA -0.127 4.514 4.640 0.002 0.000 0.202 238 D C 1.472 178.005 176.300 0.387 0.000 0.974 238 D CA 0.770 54.990 54.000 0.366 0.000 0.841 238 D CB -0.362 40.694 40.800 0.427 0.000 0.953 238 D HN 0.295 nan 8.370 nan 0.000 0.478 239 F N 1.898 121.833 119.950 -0.025 0.000 2.146 239 F HA -0.093 4.435 4.527 0.002 0.000 0.298 239 F C 2.148 177.857 175.800 -0.152 0.000 1.096 239 F CA 1.263 58.965 58.000 -0.496 0.000 1.275 239 F CB -0.183 38.513 39.000 -0.507 0.000 1.008 239 F HN -0.109 nan 8.300 nan 0.000 0.480 240 E N -1.292 118.872 120.200 -0.061 0.000 2.077 240 E HA -0.286 4.065 4.350 0.002 0.000 0.193 240 E C 2.100 178.659 176.600 -0.068 0.000 0.989 240 E CA 1.497 57.814 56.400 -0.137 0.000 0.800 240 E CB -0.540 29.149 29.700 -0.018 0.000 0.746 240 E HN 0.560 nan 8.360 nan 0.000 0.452 241 Y N 0.376 120.650 120.300 -0.043 0.000 2.128 241 Y HA -0.289 4.262 4.550 0.002 0.000 0.284 241 Y C 1.978 177.864 175.900 -0.024 0.000 1.154 241 Y CA 1.767 59.857 58.100 -0.017 0.000 1.149 241 Y CB -0.504 37.989 38.460 0.054 0.000 0.976 241 Y HN 0.076 nan 8.280 nan 0.000 0.505 242 F N 0.090 119.967 119.950 -0.122 0.000 2.095 242 F HA -0.265 4.263 4.527 0.002 0.000 0.298 242 F C 1.980 177.581 175.800 -0.333 0.000 1.104 242 F CA 1.821 59.709 58.000 -0.187 0.000 1.232 242 F CB -0.514 38.489 39.000 0.005 0.000 0.987 242 F HN 0.054 nan 8.300 nan 0.000 0.475 243 L N 0.368 121.411 121.223 -0.299 0.000 2.012 243 L HA -0.252 4.089 4.340 0.002 0.000 0.210 243 L C 2.469 179.087 176.870 -0.420 0.000 1.073 243 L CA 2.198 56.794 54.840 -0.406 0.000 0.748 243 L CB -0.992 40.767 42.059 -0.500 0.000 0.891 243 L HN 0.326 nan 8.230 nan 0.000 0.431 244 E N -1.050 118.908 120.200 -0.403 0.000 2.107 244 E HA -0.203 4.148 4.350 0.002 0.000 0.191 244 E C 2.093 178.329 176.600 -0.607 0.000 0.982 244 E CA 0.465 56.604 56.400 -0.435 0.000 0.809 244 E CB -0.267 29.248 29.700 -0.308 0.000 0.756 244 E HN 0.379 nan 8.360 nan 0.000 0.459 245 Q N 0.773 120.177 119.800 -0.660 0.000 2.170 245 Q HA -0.091 4.250 4.340 0.002 0.000 0.203 245 Q C 0.827 176.512 176.000 -0.524 0.000 0.976 245 Q CA 1.335 56.761 55.803 -0.627 0.000 0.858 245 Q CB -0.226 28.098 28.738 -0.690 0.000 0.907 245 Q HN 0.407 nan 8.270 nan 0.000 0.433 246 N N -0.877 117.488 118.700 -0.559 0.000 2.230 246 N HA 0.043 4.784 4.740 0.002 0.000 0.202 246 N C -0.998 174.369 175.510 -0.237 0.000 1.119 246 N CA -0.046 52.780 53.050 -0.374 0.000 0.851 246 N CB 0.305 38.480 38.487 -0.520 0.000 0.990 246 N HN 0.207 nan 8.380 nan 0.000 0.497 247 H N -0.741 118.160 119.070 -0.282 0.000 2.748 247 H HA -0.141 4.416 4.556 0.002 0.000 0.322 247 H C -1.168 174.024 175.328 -0.227 0.000 1.208 247 H CA 0.186 56.103 56.048 -0.218 0.000 1.151 247 H CB -1.111 28.546 29.762 -0.175 0.000 1.505 247 H HN 0.081 nan 8.280 nan 0.000 0.429 248 L N 0.841 121.947 121.223 -0.195 0.000 2.354 248 L HA 0.426 4.767 4.340 0.002 0.000 0.269 248 L C -0.030 176.749 176.870 -0.151 0.000 1.005 248 L CA -0.882 53.849 54.840 -0.183 0.000 0.819 248 L CB 1.793 43.717 42.059 -0.225 0.000 1.311 248 L HN 0.193 nan 8.230 nan 0.000 0.423 249 Q N 1.604 121.344 119.800 -0.100 0.000 2.261 249 Q HA 0.740 5.081 4.340 0.002 0.000 0.252 249 Q C 0.129 176.090 176.000 -0.065 0.000 0.915 249 Q CA -0.182 55.576 55.803 -0.074 0.000 0.915 249 Q CB 1.685 30.403 28.738 -0.032 0.000 1.204 249 Q HN 0.863 nan 8.270 nan 0.000 0.421 250 G N 0.934 109.692 108.800 -0.069 0.000 2.488 250 G HA2 0.533 4.494 3.960 0.002 0.000 0.301 250 G HA3 0.533 4.494 3.960 0.002 0.000 0.301 250 G C -1.835 173.099 174.900 0.057 0.000 1.339 250 G CA -0.401 44.698 45.100 -0.002 0.000 0.803 250 G HN 0.620 nan 8.290 nan 0.000 0.482 251 D N -1.583 118.966 120.400 0.250 0.000 2.728 251 D HA 0.488 5.129 4.640 0.002 0.000 0.249 251 D C -0.987 175.478 176.300 0.276 0.000 1.225 251 D CA 0.207 54.342 54.000 0.225 0.000 0.748 251 D CB 1.356 42.221 40.800 0.107 0.000 1.326 251 D HN 1.082 nan 8.370 nan 0.000 0.426 252 S N 0.320 116.132 115.700 0.186 0.000 2.526 252 S HA 0.755 5.226 4.470 0.002 0.000 0.293 252 S C -0.883 173.745 174.600 0.046 0.000 1.092 252 S CA -0.485 57.762 58.200 0.078 0.000 0.980 252 S CB 1.948 65.200 63.200 0.087 0.000 1.048 252 S HN 0.459 nan 8.310 nan 0.000 0.483 253 T N 1.851 116.412 114.554 0.012 0.000 2.886 253 T HA 0.652 5.003 4.350 0.002 0.000 0.292 253 T C -0.937 173.771 174.700 0.013 0.000 1.012 253 T CA -0.548 61.563 62.100 0.019 0.000 0.982 253 T CB 1.575 70.454 68.868 0.018 0.000 1.018 253 T HN 1.018 nan 8.240 nan 0.000 0.451 254 V N 2.747 122.674 119.914 0.021 0.000 2.815 254 V HA 0.893 5.014 4.120 0.002 0.000 0.314 254 V C -1.645 174.461 176.094 0.020 0.000 1.064 254 V CA -0.544 61.770 62.300 0.022 0.000 0.952 254 V CB 2.007 33.848 31.823 0.030 0.000 1.020 254 V HN 0.929 nan 8.190 nan 0.000 0.439 255 D N 3.554 123.966 120.400 0.020 0.000 2.871 255 D HA 0.208 4.849 4.640 0.002 0.000 0.209 255 D C -0.110 176.201 176.300 0.018 0.000 1.292 255 D CA 0.473 54.483 54.000 0.018 0.000 0.869 255 D CB 2.019 42.829 40.800 0.016 0.000 1.663 255 D HN 1.268 nan 8.370 nan 0.000 0.557 256 S N 2.674 118.383 115.700 0.016 0.000 3.521 256 S HA -0.199 4.272 4.470 0.002 0.000 0.328 256 S C 1.182 175.792 174.600 0.016 0.000 1.165 256 S CA 2.655 60.864 58.200 0.014 0.000 0.941 256 S CB -1.624 61.583 63.200 0.013 0.000 0.951 256 S HN 1.831 nan 8.310 nan 0.000 0.539 257 G N -1.214 107.598 108.800 0.020 0.000 2.218 257 G HA2 -0.212 3.749 3.960 0.002 0.000 0.216 257 G HA3 -0.212 3.749 3.960 0.002 0.000 0.216 257 G C -0.074 174.844 174.900 0.031 0.000 0.994 257 G CA -0.045 45.068 45.100 0.021 0.000 0.637 257 G HN 0.933 nan 8.290 nan 0.000 0.505 258 I N 1.569 122.156 120.570 0.029 0.000 2.315 258 I HA 0.577 4.748 4.170 0.002 0.000 0.291 258 I C 0.167 176.302 176.117 0.031 0.000 1.006 258 I CA -0.870 60.451 61.300 0.034 0.000 1.265 258 I CB 1.557 39.573 38.000 0.027 0.000 1.387 258 I HN 0.136 nan 8.210 nan 0.000 0.475 259 L N 8.520 129.765 121.223 0.037 0.000 2.289 259 L HA 0.542 4.883 4.340 0.002 0.000 0.285 259 L C -0.564 176.294 176.870 -0.020 0.000 1.049 259 L CA -0.205 54.644 54.840 0.014 0.000 0.804 259 L CB 1.337 43.413 42.059 0.028 0.000 1.195 259 L HN 0.320 nan 8.230 nan 0.000 0.428 260 V N 6.717 126.607 119.914 -0.040 0.000 2.347 260 V HA 0.418 4.540 4.120 0.002 0.000 0.280 260 V C 0.003 176.017 176.094 -0.134 0.000 1.021 260 V CA -0.577 61.685 62.300 -0.063 0.000 0.847 260 V CB 1.150 32.956 31.823 -0.027 0.000 0.990 260 V HN 0.570 nan 8.190 nan 0.000 0.444 261 L N 4.109 125.201 121.223 -0.218 0.000 2.307 261 L HA 0.639 4.981 4.340 0.002 0.000 0.284 261 L C 0.151 176.875 176.870 -0.242 0.000 1.023 261 L CA -0.046 54.547 54.840 -0.413 0.000 0.810 261 L CB 2.038 43.651 42.059 -0.744 0.000 1.231 261 L HN 0.563 nan 8.230 nan 0.000 0.423 262 T N 2.589 117.089 114.554 -0.090 0.000 2.848 262 T HA 0.591 4.943 4.350 0.002 0.000 0.285 262 T C -0.765 173.994 174.700 0.099 0.000 0.995 262 T CA -0.305 61.766 62.100 -0.049 0.000 0.970 262 T CB 1.852 70.719 68.868 -0.000 0.000 0.976 262 T HN 0.184 nan 8.240 nan 0.000 0.441 263 V N 4.595 124.491 119.914 -0.031 0.000 2.531 263 V HA 0.463 4.584 4.120 0.002 0.000 0.301 263 V C -0.455 175.607 176.094 -0.052 0.000 1.034 263 V CA -0.998 61.332 62.300 0.050 0.000 0.865 263 V CB 2.017 33.946 31.823 0.177 0.000 0.995 263 V HN 0.755 nan 8.190 nan 0.000 0.424 264 E N 2.783 122.984 120.200 0.002 0.000 2.266 264 E HA 0.612 4.963 4.350 0.002 0.000 0.277 264 E C 0.402 177.017 176.600 0.026 0.000 1.018 264 E CA -0.073 56.348 56.400 0.036 0.000 0.840 264 E CB 2.308 32.041 29.700 0.054 0.000 1.082 264 E HN 0.782 nan 8.360 nan 0.000 0.395 265 G N 1.165 109.995 108.800 0.049 0.000 3.356 265 G HA2 0.415 4.376 3.960 0.002 0.000 0.178 265 G HA3 0.415 4.376 3.960 0.002 0.000 0.178 265 G C -0.766 174.144 174.900 0.018 0.000 1.175 265 G CA -0.353 44.764 45.100 0.028 0.000 0.840 265 G HN 0.287 nan 8.290 nan 0.000 0.658 266 K N 0.132 120.545 120.400 0.023 0.000 2.695 266 K HA 0.549 4.870 4.320 0.002 0.000 0.255 266 K C -0.604 176.007 176.600 0.017 0.000 1.016 266 K CA -0.545 55.748 56.287 0.010 0.000 0.928 266 K CB 1.336 33.827 32.500 -0.016 0.000 1.235 266 K HN 0.652 nan 8.250 nan 0.000 0.467 267 A N 2.514 125.350 122.820 0.027 0.000 2.445 267 A HA 0.579 4.900 4.320 0.002 0.000 0.242 267 A C -0.516 177.070 177.584 0.004 0.000 1.075 267 A CA -0.107 51.947 52.037 0.029 0.000 0.777 267 A CB 0.803 19.827 19.000 0.040 0.000 1.013 267 A HN 0.447 nan 8.150 nan 0.000 0.493 268 V N 1.363 121.273 119.914 -0.008 0.000 3.236 268 V HA 0.256 4.377 4.120 0.002 0.000 0.287 268 V C -0.845 175.219 176.094 -0.050 0.000 1.491 268 V CA -0.711 61.555 62.300 -0.056 0.000 1.037 268 V CB 2.251 34.004 31.823 -0.116 0.000 1.160 268 V HN 1.311 nan 8.190 nan 0.000 0.453 269 H N 0.781 119.850 119.070 -0.002 0.000 2.815 269 H HA 0.446 5.003 4.556 0.002 0.000 0.350 269 H C 1.158 176.483 175.328 -0.006 0.000 1.080 269 H CA 0.394 56.441 56.048 -0.001 0.000 1.433 269 H CB 0.870 30.628 29.762 -0.007 0.000 1.432 269 H HN 0.718 nan 8.280 nan 0.000 0.592 270 G N 2.116 110.988 108.800 0.119 0.000 2.625 270 G HA2 -0.221 3.740 3.960 0.002 0.000 0.214 270 G HA3 -0.221 3.740 3.960 0.002 0.000 0.214 270 G C 1.088 176.025 174.900 0.061 0.000 1.132 270 G CA 0.349 45.477 45.100 0.048 0.000 0.782 270 G HN 0.613 nan 8.290 nan 0.000 0.538 271 M N 0.230 119.982 119.600 0.253 0.000 2.659 271 M HA 0.204 4.685 4.480 0.002 0.000 0.243 271 M C -0.245 176.131 176.300 0.128 0.000 1.111 271 M CA 0.159 55.596 55.300 0.229 0.000 1.070 271 M CB 0.245 33.013 32.600 0.280 0.000 1.525 271 M HN 0.099 nan 8.290 nan 0.000 0.517 272 D N -1.462 118.901 120.400 -0.062 0.000 2.312 272 D HA 0.211 4.852 4.640 0.002 0.000 0.229 272 D C -2.497 173.645 176.300 -0.264 0.000 1.337 272 D CA -1.069 52.837 54.000 -0.157 0.000 0.964 272 D CB 1.407 42.144 40.800 -0.107 0.000 1.456 272 D HN -0.081 nan 8.370 nan 0.000 0.547 273 P HA -0.016 nan 4.420 nan 0.000 0.224 273 P C 1.426 178.606 177.300 -0.199 0.000 1.159 273 P CA 0.391 63.364 63.100 -0.211 0.000 0.824 273 P CB 0.143 31.724 31.700 -0.198 0.000 0.833 274 S N 0.293 115.836 115.700 -0.261 0.000 2.428 274 S HA -0.184 4.287 4.470 0.002 0.000 0.240 274 S C 1.784 176.340 174.600 -0.075 0.000 1.036 274 S CA 1.256 59.368 58.200 -0.147 0.000 1.009 274 S CB -1.370 61.806 63.200 -0.041 0.000 0.803 274 S HN -0.062 nan 8.310 nan 0.000 0.486 275 I N 1.854 122.366 120.570 -0.098 0.000 3.059 275 I HA 0.259 4.430 4.170 0.002 0.000 0.270 275 I C 1.528 177.601 176.117 -0.073 0.000 1.238 275 I CA 0.019 61.270 61.300 -0.080 0.000 1.478 275 I CB -1.609 36.324 38.000 -0.111 0.000 1.097 275 I HN 0.458 nan 8.210 nan 0.000 0.455 276 G N -0.099 108.656 108.800 -0.075 0.000 3.016 276 G HA2 0.594 4.555 3.960 0.002 0.000 0.270 276 G HA3 0.594 4.555 3.960 0.002 0.000 0.270 276 G C -1.281 173.611 174.900 -0.013 0.000 1.352 276 G CA -0.246 44.827 45.100 -0.045 0.000 1.060 276 G HN -0.157 nan 8.290 nan 0.000 0.538 277 V N 1.190 121.110 119.914 0.011 0.000 2.443 277 V HA 0.310 4.431 4.120 0.002 0.000 0.293 277 V C -0.550 175.619 176.094 0.125 0.000 1.021 277 V CA -1.176 61.154 62.300 0.049 0.000 0.848 277 V CB 1.576 33.361 31.823 -0.063 0.000 0.998 277 V HN 0.684 nan 8.190 nan 0.000 0.424 278 N N 3.527 122.374 118.700 0.246 0.000 2.448 278 N HA 0.203 4.944 4.740 0.002 0.000 0.250 278 N C 1.161 176.897 175.510 0.377 0.000 1.136 278 N CA 0.512 53.722 53.050 0.266 0.000 0.953 278 N CB 1.726 40.345 38.487 0.220 0.000 1.251 278 N HN 0.822 nan 8.380 nan 0.000 0.502 279 A N 3.594 126.572 122.820 0.265 0.000 1.903 279 A HA -0.184 4.138 4.320 0.002 0.000 0.219 279 A C 2.006 179.795 177.584 0.342 0.000 1.191 279 A CA 2.164 54.355 52.037 0.256 0.000 0.638 279 A CB -1.080 18.003 19.000 0.138 0.000 0.823 279 A HN 0.645 nan 8.150 nan 0.000 0.451 280 G N -0.629 108.376 108.800 0.343 0.000 2.418 280 G HA2 -0.123 3.839 3.960 0.002 0.000 0.217 280 G HA3 -0.123 3.839 3.960 0.002 0.000 0.217 280 G C 1.552 176.726 174.900 0.456 0.000 1.158 280 G CA 1.022 46.411 45.100 0.482 0.000 0.771 280 G HN 0.454 nan 8.290 nan 0.000 0.545 281 L N -1.279 120.163 121.223 0.364 0.000 2.109 281 L HA 0.027 4.369 4.340 0.002 0.000 0.207 281 L C 2.638 179.668 176.870 0.266 0.000 1.086 281 L CA 0.642 55.651 54.840 0.281 0.000 0.760 281 L CB -0.417 41.793 42.059 0.251 0.000 0.910 281 L HN 0.150 nan 8.230 nan 0.000 0.437 282 Y N -0.477 120.056 120.300 0.389 0.000 2.145 282 Y HA -0.290 4.261 4.550 0.002 0.000 0.286 282 Y C 2.390 178.493 175.900 0.338 0.000 1.145 282 Y CA 1.321 59.682 58.100 0.436 0.000 1.148 282 Y CB -0.273 38.446 38.460 0.432 0.000 0.981 282 Y HN 0.044 nan 8.280 nan 0.000 0.507 283 L N 0.004 121.497 121.223 0.451 0.000 2.042 283 L HA -0.218 4.123 4.340 0.002 0.000 0.210 283 L C 2.009 179.018 176.870 0.233 0.000 1.076 283 L CA 1.680 56.733 54.840 0.355 0.000 0.749 283 L CB -1.030 41.272 42.059 0.405 0.000 0.893 283 L HN 0.242 nan 8.230 nan 0.000 0.432 284 L N -0.710 120.610 121.223 0.161 0.000 2.083 284 L HA -0.223 4.118 4.340 0.002 0.000 0.209 284 L C 2.545 179.301 176.870 -0.191 0.000 1.083 284 L CA 1.313 56.092 54.840 -0.103 0.000 0.752 284 L CB -0.678 41.226 42.059 -0.258 0.000 0.899 284 L HN 0.258 nan 8.230 nan 0.000 0.433 285 K N 0.836 121.102 120.400 -0.223 0.000 2.063 285 K HA -0.253 4.068 4.320 0.002 0.000 0.208 285 K C 1.992 178.413 176.600 -0.297 0.000 1.048 285 K CA 1.783 57.830 56.287 -0.401 0.000 0.928 285 K CB -0.678 31.410 32.500 -0.685 0.000 0.713 285 K HN 0.221 nan 8.250 nan 0.000 0.442 286 F N 0.683 120.280 119.950 -0.587 0.000 2.146 286 F HA -0.028 4.500 4.527 0.002 0.000 0.298 286 F C 1.539 177.099 175.800 -0.400 0.000 1.096 286 F CA 1.237 58.748 58.000 -0.814 0.000 1.275 286 F CB -0.082 38.149 39.000 -1.282 0.000 1.008 286 F HN -0.020 nan 8.300 nan 0.000 0.480 287 L N 0.368 121.352 121.223 -0.399 0.000 2.261 287 L HA -0.223 4.119 4.340 0.002 0.000 0.216 287 L C 2.736 179.360 176.870 -0.410 0.000 1.114 287 L CA 0.879 55.463 54.840 -0.427 0.000 0.777 287 L CB -1.146 40.803 42.059 -0.183 0.000 0.910 287 L HN 0.313 nan 8.230 nan 0.000 0.440 288 A N 0.066 122.674 122.820 -0.353 0.000 2.019 288 A HA -0.183 4.138 4.320 0.002 0.000 0.219 288 A C 2.408 179.834 177.584 -0.262 0.000 1.164 288 A CA 1.771 53.648 52.037 -0.267 0.000 0.644 288 A CB -0.474 18.380 19.000 -0.244 0.000 0.805 288 A HN 0.532 nan 8.150 nan 0.000 0.449 289 S N -1.079 114.401 115.700 -0.367 0.000 2.603 289 S HA 0.338 4.809 4.470 0.002 0.000 0.220 289 S C 0.471 174.902 174.600 -0.282 0.000 0.967 289 S CA -0.218 57.805 58.200 -0.295 0.000 0.920 289 S CB -0.464 62.550 63.200 -0.310 0.000 0.773 289 S HN 0.369 nan 8.310 nan 0.000 0.529 290 L N 1.434 122.459 121.223 -0.330 0.000 2.352 290 L HA 0.437 4.778 4.340 0.002 0.000 0.269 290 L C -0.337 176.497 176.870 -0.062 0.000 1.034 290 L CA -0.954 53.740 54.840 -0.243 0.000 0.806 290 L CB 0.818 42.594 42.059 -0.471 0.000 1.244 290 L HN 0.040 nan 8.230 nan 0.000 0.447 291 N N 1.945 120.697 118.700 0.087 0.000 2.399 291 N HA 0.376 5.118 4.740 0.002 0.000 0.259 291 N C -0.950 174.653 175.510 0.156 0.000 1.160 291 N CA -0.125 52.985 53.050 0.099 0.000 0.946 291 N CB 0.480 39.019 38.487 0.087 0.000 1.156 291 N HN 0.313 nan 8.380 nan 0.000 0.489 292 L N 1.170 122.439 121.223 0.076 0.000 2.332 292 L HA 0.375 4.716 4.340 0.002 0.000 0.269 292 L C 0.537 177.444 176.870 0.061 0.000 1.016 292 L CA -1.258 53.629 54.840 0.078 0.000 0.809 292 L CB 0.976 43.048 42.059 0.021 0.000 1.280 292 L HN 0.559 nan 8.230 nan 0.000 0.447 293 D N -0.019 120.419 120.400 0.063 0.000 2.419 293 D HA -0.075 4.566 4.640 0.002 0.000 0.236 293 D C 0.187 176.526 176.300 0.065 0.000 1.165 293 D CA -0.044 53.992 54.000 0.059 0.000 0.882 293 D CB 0.779 41.620 40.800 0.069 0.000 1.201 293 D HN 0.593 nan 8.370 nan 0.000 0.443 294 N N 1.506 120.245 118.700 0.065 0.000 2.021 294 N HA -0.242 4.499 4.740 0.002 0.000 0.198 294 N C 1.492 177.065 175.510 0.106 0.000 1.041 294 N CA 1.789 54.885 53.050 0.076 0.000 0.862 294 N CB -0.281 38.246 38.487 0.066 0.000 1.048 294 N HN 0.529 nan 8.380 nan 0.000 0.427 295 N N 0.339 119.111 118.700 0.119 0.000 2.120 295 N HA -0.089 4.652 4.740 0.002 0.000 0.188 295 N C 1.775 177.413 175.510 0.212 0.000 1.024 295 N CA 0.970 54.121 53.050 0.170 0.000 0.852 295 N CB -0.081 38.505 38.487 0.164 0.000 1.003 295 N HN 0.250 nan 8.380 nan 0.000 0.424 296 A N 0.843 123.732 122.820 0.116 0.000 1.969 296 A HA -0.210 4.111 4.320 0.002 0.000 0.218 296 A C 2.114 179.737 177.584 0.066 0.000 1.169 296 A CA 1.223 53.218 52.037 -0.069 0.000 0.635 296 A CB -0.528 18.376 19.000 -0.159 0.000 0.810 296 A HN 0.368 nan 8.150 nan 0.000 0.445 297 Q N -0.455 119.390 119.800 0.074 0.000 2.083 297 Q HA -0.038 4.304 4.340 0.002 0.000 0.198 297 Q C 2.122 178.186 176.000 0.108 0.000 0.969 297 Q CA 1.430 57.267 55.803 0.056 0.000 0.838 297 Q CB -0.365 28.398 28.738 0.043 0.000 0.900 297 Q HN 0.543 nan 8.270 nan 0.000 0.436 298 A N 0.418 123.349 122.820 0.183 0.000 1.933 298 A HA -0.182 4.139 4.320 0.002 0.000 0.218 298 A C 1.874 179.699 177.584 0.402 0.000 1.175 298 A CA 1.306 53.504 52.037 0.269 0.000 0.628 298 A CB -0.962 18.222 19.000 0.308 0.000 0.814 298 A HN 0.675 nan 8.150 nan 0.000 0.444 299 F N 0.481 120.588 119.950 0.262 0.000 2.084 299 F HA -0.134 4.394 4.527 0.002 0.000 0.296 299 F C 2.155 178.100 175.800 0.242 0.000 1.111 299 F CA 1.916 60.122 58.000 0.343 0.000 1.224 299 F CB -0.182 38.921 39.000 0.172 0.000 0.991 299 F HN 0.026 nan 8.300 nan 0.000 0.471 300 V N 1.111 120.928 119.914 -0.161 0.000 2.287 300 V HA -0.348 3.773 4.120 0.002 0.000 0.248 300 V C 2.808 178.794 176.094 -0.180 0.000 1.053 300 V CA 1.889 64.011 62.300 -0.296 0.000 1.027 300 V CB -1.634 30.067 31.823 -0.203 0.000 0.646 300 V HN 0.538 nan 8.190 nan 0.000 0.447 301 A N -0.690 122.085 122.820 -0.074 0.000 1.940 301 A HA -0.260 4.062 4.320 0.002 0.000 0.219 301 A C 2.129 179.626 177.584 -0.144 0.000 1.176 301 A CA 2.146 54.122 52.037 -0.102 0.000 0.631 301 A CB -0.715 18.251 19.000 -0.056 0.000 0.814 301 A HN 0.557 nan 8.150 nan 0.000 0.446 302 F N 0.479 120.300 119.950 -0.216 0.000 2.113 302 F HA -0.120 4.409 4.527 0.002 0.000 0.297 302 F C 2.746 178.333 175.800 -0.356 0.000 1.103 302 F CA 1.763 59.579 58.000 -0.306 0.000 1.248 302 F CB -0.296 38.429 39.000 -0.457 0.000 0.999 302 F HN 0.243 nan 8.300 nan 0.000 0.475 303 S N 0.486 116.082 115.700 -0.173 0.000 2.374 303 S HA -0.243 4.228 4.470 0.002 0.000 0.227 303 S C 1.922 176.363 174.600 -0.265 0.000 1.037 303 S CA 1.946 59.933 58.200 -0.356 0.000 1.024 303 S CB -0.559 62.489 63.200 -0.254 0.000 0.861 303 S HN 0.516 nan 8.310 nan 0.000 0.456 304 N N 0.848 119.401 118.700 -0.244 0.000 2.270 304 N HA -0.027 4.714 4.740 0.002 0.000 0.181 304 N C 1.897 177.264 175.510 -0.238 0.000 1.016 304 N CA 0.721 53.653 53.050 -0.197 0.000 0.870 304 N CB -0.437 37.916 38.487 -0.223 0.000 0.979 304 N HN 0.519 nan 8.380 nan 0.000 0.431 305 R N -0.405 119.844 120.500 -0.418 0.000 2.075 305 R HA -0.044 4.297 4.340 0.002 0.000 0.226 305 R C 0.930 176.822 176.300 -0.679 0.000 1.114 305 R CA 1.138 56.870 56.100 -0.614 0.000 0.972 305 R CB 0.062 29.802 30.300 -0.933 0.000 0.869 305 R HN 0.187 nan 8.270 nan 0.000 0.437 306 Y N -1.421 118.620 120.300 -0.432 0.000 2.483 306 Y HA 0.153 4.704 4.550 0.002 0.000 0.258 306 Y C 1.241 176.978 175.900 -0.272 0.000 1.083 306 Y CA -0.044 57.843 58.100 -0.354 0.000 1.283 306 Y CB 0.639 38.794 38.460 -0.510 0.000 1.178 306 Y HN 0.002 nan 8.280 nan 0.000 0.515 307 L N -1.994 119.139 121.223 -0.150 0.000 2.586 307 L HA 0.189 4.531 4.340 0.002 0.000 0.204 307 L C 0.020 176.844 176.870 -0.077 0.000 1.053 307 L CA 0.088 54.849 54.840 -0.132 0.000 0.856 307 L CB -0.768 41.146 42.059 -0.240 0.000 1.192 307 L HN -0.002 nan 8.230 nan 0.000 0.484 308 F N 2.614 122.446 119.950 -0.197 0.000 2.578 308 F HA 0.083 4.612 4.527 0.002 0.000 0.381 308 F C 1.380 177.087 175.800 -0.155 0.000 1.069 308 F CA 0.211 58.096 58.000 -0.191 0.000 1.231 308 F CB -0.169 38.703 39.000 -0.213 0.000 1.086 308 F HN 0.363 nan 8.300 nan 0.000 0.564 309 N N 3.770 121.925 118.700 -0.909 0.000 2.756 309 N HA -0.243 4.498 4.740 0.002 0.000 0.248 309 N C -0.738 174.587 175.510 -0.309 0.000 1.062 309 N CA 0.833 53.440 53.050 -0.739 0.000 0.696 309 N CB -1.102 36.838 38.487 -0.912 0.000 0.946 309 N HN 0.592 nan 8.380 nan 0.000 0.548 310 S N 0.134 115.699 115.700 -0.224 0.000 2.512 310 S HA 0.197 4.668 4.470 0.002 0.000 0.161 310 S C 0.427 174.945 174.600 -0.137 0.000 1.383 310 S CA -0.624 57.506 58.200 -0.117 0.000 1.248 310 S CB 0.335 63.481 63.200 -0.090 0.000 1.488 310 S HN 0.231 nan 8.310 nan 0.000 0.382 311 D N 0.987 121.264 120.400 -0.205 0.000 2.264 311 D HA 0.012 4.653 4.640 0.002 0.000 0.208 311 D C 0.265 176.227 176.300 -0.564 0.000 0.966 311 D CA 1.053 54.797 54.000 -0.428 0.000 0.864 311 D CB 0.069 40.483 40.800 -0.644 0.000 0.933 311 D HN 0.599 nan 8.370 nan 0.000 0.499 312 F N -0.420 119.500 119.950 -0.051 0.000 2.772 312 F HA 0.337 4.865 4.527 0.002 0.000 0.302 312 F C 1.628 177.408 175.800 -0.033 0.000 1.136 312 F CA -0.349 57.630 58.000 -0.034 0.000 1.322 312 F CB 0.713 39.698 39.000 -0.026 0.000 0.967 312 F HN -0.089 nan 8.300 nan 0.000 0.513 313 G N 0.248 109.074 108.800 0.043 0.000 2.168 313 G HA2 -0.374 3.588 3.960 0.002 0.000 0.263 313 G HA3 -0.374 3.588 3.960 0.002 0.000 0.263 313 G C 1.141 176.060 174.900 0.033 0.000 0.977 313 G CA 0.829 45.936 45.100 0.011 0.000 0.659 313 G HN 0.493 nan 8.290 nan 0.000 0.533 314 E N 0.307 120.543 120.200 0.060 0.000 2.031 314 E HA -0.093 4.259 4.350 0.002 0.000 0.193 314 E C 2.096 178.723 176.600 0.045 0.000 0.994 314 E CA 1.271 57.708 56.400 0.062 0.000 0.800 314 E CB -0.201 29.534 29.700 0.060 0.000 0.752 314 E HN 0.500 nan 8.360 nan 0.000 0.447 315 K N -0.039 120.375 120.400 0.023 0.000 2.525 315 K HA 0.081 4.402 4.320 0.002 0.000 0.192 315 K C 1.517 178.210 176.600 0.154 0.000 1.029 315 K CA 0.540 56.851 56.287 0.041 0.000 1.029 315 K CB 0.121 32.606 32.500 -0.024 0.000 0.814 315 K HN 0.168 nan 8.250 nan 0.000 0.503 316 M N -0.850 118.774 119.600 0.038 0.000 2.371 316 M HA 0.130 4.611 4.480 0.002 0.000 0.246 316 M C 0.586 176.875 176.300 -0.019 0.000 1.103 316 M CA 0.183 55.400 55.300 -0.138 0.000 1.010 316 M CB 1.172 33.429 32.600 -0.571 0.000 1.457 316 M HN 0.319 nan 8.290 nan 0.000 0.486 317 G N 1.262 110.111 108.800 0.081 0.000 2.132 317 G HA2 -0.237 3.724 3.960 0.002 0.000 0.228 317 G HA3 -0.237 3.724 3.960 0.002 0.000 0.228 317 G C 0.310 175.288 174.900 0.130 0.000 1.000 317 G CA 0.031 45.202 45.100 0.119 0.000 0.693 317 G HN 0.498 nan 8.290 nan 0.000 0.515 318 M N -0.315 119.352 119.600 0.111 0.000 2.603 318 M HA 0.260 4.742 4.480 0.002 0.000 0.380 318 M C 0.736 177.131 176.300 0.158 0.000 1.158 318 M CA -0.319 55.087 55.300 0.176 0.000 0.921 318 M CB 0.775 33.445 32.600 0.117 0.000 1.417 318 M HN 0.178 nan 8.290 nan 0.000 0.523 319 K N 1.821 122.319 120.400 0.163 0.000 2.451 319 K HA 0.177 4.499 4.320 0.002 0.000 0.280 319 K C -1.414 175.359 176.600 0.287 0.000 1.020 319 K CA 0.579 56.971 56.287 0.175 0.000 1.008 319 K CB 0.621 33.193 32.500 0.119 0.000 0.917 319 K HN 0.164 nan 8.250 nan 0.000 0.478 320 F N 4.161 124.163 119.950 0.087 0.000 2.651 320 F HA 0.193 4.721 4.527 0.002 0.000 0.329 320 F C -1.553 174.330 175.800 0.139 0.000 1.186 320 F CA -0.808 57.273 58.000 0.134 0.000 1.046 320 F CB 1.124 40.239 39.000 0.192 0.000 1.296 320 F HN 0.715 nan 8.300 nan 0.000 0.497 321 H N 3.417 122.165 119.070 -0.538 0.000 2.469 321 H HA 0.644 5.201 4.556 0.002 0.000 0.342 321 H C -1.246 173.801 175.328 -0.468 0.000 1.115 321 H CA -0.110 55.720 56.048 -0.363 0.000 1.204 321 H CB 1.950 31.559 29.762 -0.255 0.000 1.492 321 H HN 0.599 nan 8.280 nan 0.000 0.499 322 T N 4.144 118.200 114.554 -0.830 0.000 2.829 322 T HA 0.064 4.415 4.350 0.002 0.000 0.280 322 T C 0.817 175.116 174.700 -0.669 0.000 0.999 322 T CA -0.593 61.150 62.100 -0.594 0.000 0.983 322 T CB 1.180 69.949 68.868 -0.166 0.000 0.968 322 T HN 0.779 nan 8.240 nan 0.000 0.446 323 D N 1.760 121.925 120.400 -0.392 0.000 2.190 323 D HA -0.118 4.524 4.640 0.002 0.000 0.200 323 D C 1.703 177.917 176.300 -0.143 0.000 0.992 323 D CA 1.887 55.751 54.000 -0.227 0.000 0.854 323 D CB 0.414 41.160 40.800 -0.090 0.000 0.936 323 D HN 0.462 nan 8.370 nan 0.000 0.462 324 V N -4.847 114.988 119.914 -0.132 0.000 3.245 324 V HA 0.309 4.430 4.120 0.002 0.000 0.246 324 V C 2.209 178.204 176.094 -0.164 0.000 1.487 324 V CA 0.829 63.070 62.300 -0.097 0.000 1.154 324 V CB -0.246 31.555 31.823 -0.037 0.000 0.971 324 V HN 0.044 nan 8.190 nan 0.000 0.443 325 M N 0.767 120.213 119.600 -0.257 0.000 2.659 325 M HA 0.633 5.114 4.480 0.002 0.000 0.243 325 M C 1.562 177.753 176.300 -0.182 0.000 1.111 325 M CA 1.608 56.664 55.300 -0.406 0.000 1.070 325 M CB -1.757 30.399 32.600 -0.739 0.000 1.525 325 M HN 2.151 nan 8.290 nan 0.000 0.517 326 G N -0.530 108.202 108.800 -0.114 0.000 2.526 326 G HA2 0.071 4.032 3.960 0.002 0.000 0.250 326 G HA3 0.071 4.032 3.960 0.002 0.000 0.250 326 G C -1.384 173.542 174.900 0.044 0.000 1.289 326 G CA -0.198 44.896 45.100 -0.010 0.000 0.947 326 G HN 0.690 nan 8.290 nan 0.000 0.517 327 D N -1.052 119.436 120.400 0.146 0.000 2.350 327 D HA 0.566 5.208 4.640 0.002 0.000 0.238 327 D C 0.446 176.876 176.300 0.218 0.000 0.989 327 D CA -0.430 53.700 54.000 0.216 0.000 0.921 327 D CB 1.924 42.890 40.800 0.277 0.000 1.297 327 D HN 0.437 nan 8.370 nan 0.000 0.490 328 V N 1.148 121.179 119.914 0.195 0.000 2.673 328 V HA 0.253 4.374 4.120 0.002 0.000 0.303 328 V C 0.431 176.580 176.094 0.091 0.000 1.046 328 V CA 0.566 62.886 62.300 0.033 0.000 1.126 328 V CB 0.707 32.390 31.823 -0.233 0.000 0.934 328 V HN 0.743 nan 8.190 nan 0.000 0.487 329 T N 0.803 115.365 114.554 0.013 0.000 2.886 329 T HA 0.655 5.006 4.350 0.002 0.000 0.292 329 T C -0.486 174.166 174.700 -0.081 0.000 1.012 329 T CA -0.684 61.377 62.100 -0.064 0.000 0.982 329 T CB 1.710 70.533 68.868 -0.076 0.000 1.018 329 T HN 0.743 nan 8.240 nan 0.000 0.451 330 T N 0.303 114.777 114.554 -0.134 0.000 2.833 330 T HA 0.565 4.917 4.350 0.002 0.000 0.297 330 T C -0.610 174.019 174.700 -0.119 0.000 1.015 330 T CA -0.824 61.215 62.100 -0.102 0.000 0.963 330 T CB 0.857 69.673 68.868 -0.088 0.000 0.955 330 T HN 0.667 nan 8.240 nan 0.000 0.449 331 N N 3.029 121.676 118.700 -0.088 0.000 2.399 331 N HA 0.421 5.163 4.740 0.002 0.000 0.295 331 N C -0.529 174.961 175.510 -0.034 0.000 1.048 331 N CA -1.155 51.859 53.050 -0.060 0.000 0.886 331 N CB 0.756 39.223 38.487 -0.034 0.000 1.185 331 N HN 0.626 nan 8.380 nan 0.000 0.487 332 I N 3.288 123.863 120.570 0.009 0.000 2.313 332 I HA 0.259 4.431 4.170 0.002 0.000 0.286 332 I C 1.305 177.489 176.117 0.111 0.000 1.091 332 I CA -0.361 60.980 61.300 0.067 0.000 1.216 332 I CB 0.402 38.470 38.000 0.113 0.000 1.434 332 I HN 0.796 nan 8.210 nan 0.000 0.487 333 G N 5.604 114.459 108.800 0.092 0.000 2.551 333 G HA2 0.190 4.151 3.960 0.002 0.000 0.216 333 G HA3 0.190 4.151 3.960 0.002 0.000 0.216 333 G C 0.527 175.507 174.900 0.132 0.000 1.137 333 G CA 0.392 45.554 45.100 0.104 0.000 0.798 333 G HN 0.384 nan 8.290 nan 0.000 0.536 334 V N 0.829 120.832 119.914 0.150 0.000 2.733 334 V HA 0.529 4.650 4.120 0.002 0.000 0.306 334 V C -1.025 175.201 176.094 0.220 0.000 1.084 334 V CA -0.754 61.642 62.300 0.159 0.000 0.905 334 V CB 2.050 33.932 31.823 0.099 0.000 1.010 334 V HN 0.107 nan 8.190 nan 0.000 0.424 335 I N 3.991 124.720 120.570 0.264 0.000 2.478 335 I HA 0.649 4.820 4.170 0.002 0.000 0.287 335 I C -0.122 176.183 176.117 0.314 0.000 1.042 335 I CA -0.300 61.165 61.300 0.275 0.000 1.067 335 I CB 2.459 40.705 38.000 0.411 0.000 1.233 335 I HN 0.806 nan 8.210 nan 0.000 0.431 336 T N 1.946 116.595 114.554 0.159 0.000 2.916 336 T HA 0.725 5.077 4.350 0.002 0.000 0.292 336 T C -1.156 173.554 174.700 0.017 0.000 1.055 336 T CA -0.993 61.203 62.100 0.160 0.000 1.009 336 T CB 2.511 71.410 68.868 0.052 0.000 1.118 336 T HN 0.520 nan 8.240 nan 0.000 0.497 337 Y N 1.262 121.500 120.300 -0.104 0.000 2.424 337 Y HA 0.475 5.027 4.550 0.002 0.000 0.323 337 Y C -2.181 173.631 175.900 -0.145 0.000 1.174 337 Y CA -0.640 57.260 58.100 -0.332 0.000 1.060 337 Y CB 1.542 39.600 38.460 -0.670 0.000 1.314 337 Y HN 1.178 nan 8.280 nan 0.000 0.439 338 D N 1.840 121.745 120.400 -0.825 0.000 2.615 338 D HA 0.268 4.909 4.640 0.002 0.000 0.267 338 D C -0.631 175.265 176.300 -0.673 0.000 1.236 338 D CA -0.656 53.061 54.000 -0.470 0.000 0.839 338 D CB 0.899 41.568 40.800 -0.217 0.000 1.380 338 D HN 0.570 nan 8.370 nan 0.000 0.433 339 N N -0.354 118.178 118.700 -0.280 0.000 2.069 339 N HA -0.156 4.585 4.740 0.002 0.000 0.191 339 N C 1.825 177.203 175.510 -0.220 0.000 1.031 339 N CA 2.025 54.960 53.050 -0.192 0.000 0.852 339 N CB -0.208 38.245 38.487 -0.057 0.000 1.018 339 N HN 0.711 nan 8.380 nan 0.000 0.423 340 E N 1.441 121.526 120.200 -0.191 0.000 2.047 340 E HA -0.087 4.265 4.350 0.002 0.000 0.191 340 E C 1.574 178.057 176.600 -0.195 0.000 0.987 340 E CA 1.529 57.835 56.400 -0.156 0.000 0.799 340 E CB -0.750 28.881 29.700 -0.116 0.000 0.752 340 E HN 0.426 nan 8.360 nan 0.000 0.449 341 N N -1.039 117.506 118.700 -0.258 0.000 2.299 341 N HA 0.447 5.188 4.740 0.002 0.000 0.187 341 N C 0.835 176.130 175.510 -0.360 0.000 1.099 341 N CA 0.834 53.727 53.050 -0.262 0.000 0.867 341 N CB 0.914 39.268 38.487 -0.221 0.000 0.974 341 N HN 0.763 nan 8.380 nan 0.000 0.477 342 A N -0.511 121.985 122.820 -0.541 0.000 5.471 342 A HA -0.069 4.253 4.320 0.002 0.000 0.292 342 A C 0.712 177.798 177.584 -0.830 0.000 2.024 342 A CA 0.900 52.506 52.037 -0.719 0.000 0.716 342 A CB -1.756 17.033 19.000 -0.352 0.000 1.221 342 A HN 0.414 nan 8.150 nan 0.000 0.364 343 G N -1.752 106.755 108.800 -0.488 0.000 2.473 343 G HA2 0.707 4.668 3.960 0.002 0.000 0.321 343 G HA3 0.707 4.668 3.960 0.002 0.000 0.321 343 G C -0.905 173.855 174.900 -0.233 0.000 1.200 343 G CA 0.283 45.066 45.100 -0.528 0.000 0.963 343 G HN 1.812 nan 8.290 nan 0.000 0.483 344 L N 0.526 121.613 121.223 -0.228 0.000 2.455 344 L HA 0.724 5.065 4.340 0.002 0.000 0.264 344 L C -1.931 174.840 176.870 -0.166 0.000 0.968 344 L CA -0.815 53.981 54.840 -0.074 0.000 0.827 344 L CB 1.822 43.858 42.059 -0.037 0.000 1.317 344 L HN 0.490 nan 8.230 nan 0.000 0.407 345 F N 2.423 122.537 119.950 0.274 0.000 2.477 345 F HA 0.618 5.147 4.527 0.002 0.000 0.335 345 F C 0.974 176.861 175.800 0.146 0.000 1.130 345 F CA -0.644 57.493 58.000 0.228 0.000 0.948 345 F CB 2.182 41.330 39.000 0.246 0.000 1.154 345 F HN 0.570 nan 8.300 nan 0.000 0.439 346 G N 4.169 113.115 108.800 0.244 0.000 2.327 346 G HA2 0.558 4.519 3.960 0.002 0.000 0.302 346 G HA3 0.558 4.519 3.960 0.002 0.000 0.302 346 G C -0.857 174.046 174.900 0.006 0.000 1.113 346 G CA -0.236 44.927 45.100 0.105 0.000 0.921 346 G HN 0.392 nan 8.290 nan 0.000 0.425 347 I N 1.829 122.271 120.570 -0.212 0.000 2.392 347 I HA 0.260 4.431 4.170 0.002 0.000 0.295 347 I C -0.244 175.631 176.117 -0.404 0.000 0.985 347 I CA -0.984 60.078 61.300 -0.398 0.000 1.221 347 I CB 2.003 39.540 38.000 -0.773 0.000 1.366 347 I HN 0.405 nan 8.210 nan 0.000 0.467 348 N N 6.353 124.926 118.700 -0.211 0.000 2.446 348 N HA 0.598 5.339 4.740 0.002 0.000 0.265 348 N C -1.163 174.299 175.510 -0.080 0.000 0.975 348 N CA -0.532 52.450 53.050 -0.112 0.000 0.928 348 N CB 1.585 40.053 38.487 -0.033 0.000 1.160 348 N HN 0.475 nan 8.380 nan 0.000 0.495 349 L N 1.992 123.206 121.223 -0.015 0.000 2.325 349 L HA 0.832 5.173 4.340 0.002 0.000 0.281 349 L C -0.994 175.935 176.870 0.098 0.000 1.004 349 L CA -0.704 54.170 54.840 0.056 0.000 0.823 349 L CB 0.933 43.110 42.059 0.197 0.000 1.236 349 L HN 0.577 nan 8.230 nan 0.000 0.415 350 A N 4.624 127.488 122.820 0.074 0.000 2.304 350 A HA 0.722 5.043 4.320 0.002 0.000 0.323 350 A C -1.506 176.158 177.584 0.134 0.000 1.195 350 A CA -0.381 51.702 52.037 0.077 0.000 0.826 350 A CB 0.814 19.829 19.000 0.024 0.000 1.184 350 A HN 0.733 nan 8.150 nan 0.000 0.496 351 Y N 0.941 121.205 120.300 -0.060 0.000 2.524 351 Y HA 0.838 5.390 4.550 0.002 0.000 0.347 351 Y C -3.208 172.726 175.900 0.056 0.000 1.005 351 Y CA -3.562 54.509 58.100 -0.049 0.000 1.025 351 Y CB 1.244 39.650 38.460 -0.091 0.000 1.275 351 Y HN 0.433 nan 8.280 nan 0.000 0.460 352 P HA 0.227 nan 4.420 nan 0.000 0.281 352 P C -0.946 176.533 177.300 0.297 0.000 1.264 352 P CA -0.512 62.694 63.100 0.177 0.000 0.824 352 P CB 1.544 33.366 31.700 0.203 0.000 1.092 353 E N 0.026 120.393 120.200 0.279 0.000 2.360 353 E HA 0.441 4.792 4.350 0.002 0.000 0.269 353 E C -0.103 176.706 176.600 0.347 0.000 1.022 353 E CA -0.167 56.401 56.400 0.281 0.000 0.887 353 E CB -0.125 29.701 29.700 0.211 0.000 0.990 353 E HN 0.602 nan 8.360 nan 0.000 0.426 354 G N 4.777 113.756 108.800 0.297 0.000 2.938 354 G HA2 0.334 4.295 3.960 0.002 0.000 0.308 354 G HA3 0.334 4.295 3.960 0.002 0.000 0.308 354 G C -1.239 173.648 174.900 -0.021 0.000 1.422 354 G CA -0.687 44.518 45.100 0.174 0.000 1.071 354 G HN 0.494 nan 8.290 nan 0.000 0.530 355 F N 2.503 122.267 119.950 -0.310 0.000 2.384 355 F HA 0.418 4.946 4.527 0.002 0.000 0.338 355 F C 0.692 176.299 175.800 -0.321 0.000 1.103 355 F CA -1.143 56.385 58.000 -0.786 0.000 1.157 355 F CB 1.143 39.739 39.000 -0.673 0.000 1.167 355 F HN 0.427 nan 8.300 nan 0.000 0.529 356 E N 6.841 126.411 120.200 -1.050 0.000 1.775 356 E HA -0.040 4.312 4.350 0.002 0.000 0.266 356 E C 0.353 176.306 176.600 -1.078 0.000 1.191 356 E CA -0.037 55.890 56.400 -0.789 0.000 1.048 356 E CB -0.250 29.135 29.700 -0.526 0.000 1.081 356 E HN 0.799 nan 8.360 nan 0.000 0.434 357 F N 4.513 123.897 119.950 -0.942 0.000 2.031 357 F HA -0.205 4.323 4.527 0.002 0.000 0.295 357 F C 2.139 177.694 175.800 -0.409 0.000 1.133 357 F CA 1.926 59.477 58.000 -0.748 0.000 1.188 357 F CB 0.022 38.711 39.000 -0.519 0.000 0.974 357 F HN 0.264 nan 8.300 nan 0.000 0.473 358 E N 1.144 120.972 120.200 -0.621 0.000 2.150 358 E HA -0.263 4.088 4.350 0.002 0.000 0.193 358 E C 2.143 178.477 176.600 -0.443 0.000 0.985 358 E CA 1.368 57.379 56.400 -0.649 0.000 0.814 358 E CB -0.919 28.571 29.700 -0.351 0.000 0.752 358 E HN 0.588 nan 8.360 nan 0.000 0.466 359 K N 1.814 122.007 120.400 -0.345 0.000 2.020 359 K HA -0.164 4.157 4.320 0.002 0.000 0.212 359 K C 2.313 178.774 176.600 -0.231 0.000 1.050 359 K CA 1.708 57.848 56.287 -0.245 0.000 0.929 359 K CB -0.312 32.061 32.500 -0.211 0.000 0.714 359 K HN 0.094 nan 8.250 nan 0.000 0.443 360 A N 1.008 123.657 122.820 -0.286 0.000 1.908 360 A HA -0.188 4.133 4.320 0.002 0.000 0.218 360 A C 2.143 179.641 177.584 -0.144 0.000 1.181 360 A CA 1.873 53.819 52.037 -0.153 0.000 0.627 360 A CB -0.577 18.387 19.000 -0.060 0.000 0.818 360 A HN 0.512 nan 8.150 nan 0.000 0.445 361 M N 0.164 119.560 119.600 -0.340 0.000 2.067 361 M HA -0.145 4.336 4.480 0.002 0.000 0.260 361 M C 1.406 177.608 176.300 -0.163 0.000 1.069 361 M CA 2.060 57.162 55.300 -0.329 0.000 1.117 361 M CB -0.610 31.609 32.600 -0.636 0.000 1.334 361 M HN 0.409 nan 8.290 nan 0.000 0.407 362 D N -0.540 119.744 120.400 -0.194 0.000 2.106 362 D HA -0.237 4.404 4.640 0.002 0.000 0.191 362 D C 2.054 178.318 176.300 -0.061 0.000 0.997 362 D CA 1.472 55.399 54.000 -0.123 0.000 0.834 362 D CB -0.551 40.173 40.800 -0.127 0.000 0.956 362 D HN 0.416 nan 8.370 nan 0.000 0.448 363 R N -0.203 120.275 120.500 -0.036 0.000 2.097 363 R HA -0.202 4.139 4.340 0.002 0.000 0.236 363 R C 2.404 178.739 176.300 0.059 0.000 1.135 363 R CA 1.410 57.518 56.100 0.014 0.000 0.934 363 R CB -0.801 29.520 30.300 0.034 0.000 0.846 363 R HN 0.180 nan 8.270 nan 0.000 0.431 364 F N 1.301 121.210 119.950 -0.068 0.000 2.095 364 F HA -0.161 4.367 4.527 0.002 0.000 0.298 364 F C 2.291 178.046 175.800 -0.074 0.000 1.104 364 F CA 1.655 59.612 58.000 -0.072 0.000 1.232 364 F CB -0.720 38.226 39.000 -0.090 0.000 0.987 364 F HN 0.223 nan 8.300 nan 0.000 0.475 365 A N 0.371 123.159 122.820 -0.053 0.000 1.958 365 A HA -0.294 4.027 4.320 0.002 0.000 0.221 365 A C 2.083 179.581 177.584 -0.144 0.000 1.178 365 A CA 2.306 54.268 52.037 -0.125 0.000 0.642 365 A CB -0.912 18.038 19.000 -0.082 0.000 0.816 365 A HN 0.556 nan 8.150 nan 0.000 0.453 366 N N -0.977 117.657 118.700 -0.111 0.000 2.220 366 N HA -0.074 4.668 4.740 0.002 0.000 0.182 366 N C 1.698 177.146 175.510 -0.104 0.000 1.023 366 N CA 1.234 54.231 53.050 -0.088 0.000 0.856 366 N CB -0.546 37.907 38.487 -0.056 0.000 0.997 366 N HN 0.702 nan 8.380 nan 0.000 0.429 367 E N 0.301 120.439 120.200 -0.104 0.000 2.169 367 E HA -0.196 4.155 4.350 0.002 0.000 0.202 367 E C 1.424 177.962 176.600 -0.102 0.000 1.016 367 E CA 1.018 57.375 56.400 -0.072 0.000 0.817 367 E CB 0.011 29.706 29.700 -0.008 0.000 0.736 367 E HN 0.111 nan 8.360 nan 0.000 0.462 368 I N 1.232 121.666 120.570 -0.228 0.000 2.439 368 I HA -0.239 3.933 4.170 0.002 0.000 0.251 368 I C 2.241 178.388 176.117 0.050 0.000 1.139 368 I CA 1.009 62.264 61.300 -0.075 0.000 1.438 368 I CB -0.658 37.171 38.000 -0.284 0.000 1.085 368 I HN 0.151 nan 8.210 nan 0.000 0.427 369 Q N 0.574 120.348 119.800 -0.044 0.000 2.065 369 Q HA -0.331 4.011 4.340 0.002 0.000 0.213 369 Q C 2.112 178.083 176.000 -0.048 0.000 1.012 369 Q CA 2.512 58.297 55.803 -0.030 0.000 0.876 369 Q CB -0.905 27.800 28.738 -0.056 0.000 0.954 369 Q HN 0.762 nan 8.270 nan 0.000 0.413 370 Q N -0.593 119.097 119.800 -0.184 0.000 2.308 370 Q HA -0.182 4.159 4.340 0.002 0.000 0.209 370 Q C 0.995 176.847 176.000 -0.247 0.000 0.985 370 Q CA 1.694 57.327 55.803 -0.283 0.000 0.881 370 Q CB -0.446 28.017 28.738 -0.457 0.000 0.917 370 Q HN 0.549 nan 8.270 nan 0.000 0.443 371 Y N 0.391 120.818 120.300 0.211 0.000 2.461 371 Y HA 0.327 4.878 4.550 0.002 0.000 0.277 371 Y C 1.220 177.309 175.900 0.316 0.000 1.182 371 Y CA -0.154 58.139 58.100 0.323 0.000 1.276 371 Y CB 0.620 39.388 38.460 0.513 0.000 1.087 371 Y HN 0.280 nan 8.280 nan 0.000 0.519 372 G N 0.829 109.776 108.800 0.245 0.000 2.314 372 G HA2 -0.317 3.644 3.960 0.002 0.000 0.292 372 G HA3 -0.317 3.644 3.960 0.002 0.000 0.292 372 G C -0.634 174.213 174.900 -0.090 0.000 1.059 372 G CA -0.093 45.045 45.100 0.063 0.000 0.982 372 G HN 0.302 nan 8.290 nan 0.000 0.505 373 F N -0.229 119.743 119.950 0.037 0.000 2.565 373 F HA 0.587 5.115 4.527 0.002 0.000 0.313 373 F C 0.319 176.100 175.800 -0.031 0.000 1.091 373 F CA -0.833 57.136 58.000 -0.053 0.000 0.915 373 F CB 1.764 40.631 39.000 -0.221 0.000 1.208 373 F HN 0.129 nan 8.300 nan 0.000 0.453 374 E N 1.684 121.964 120.200 0.134 0.000 2.320 374 E HA 0.570 4.921 4.350 0.002 0.000 0.264 374 E C -1.423 175.262 176.600 0.142 0.000 0.923 374 E CA -1.040 55.414 56.400 0.089 0.000 0.796 374 E CB 3.022 32.741 29.700 0.032 0.000 1.262 374 E HN 0.202 nan 8.360 nan 0.000 0.428 375 V N 1.814 121.789 119.914 0.103 0.000 2.394 375 V HA 0.233 4.354 4.120 0.002 0.000 0.282 375 V C -0.243 175.925 176.094 0.123 0.000 1.031 375 V CA -0.533 61.851 62.300 0.141 0.000 0.881 375 V CB 1.071 32.915 31.823 0.036 0.000 0.982 375 V HN 0.444 nan 8.190 nan 0.000 0.451 376 K N 5.192 125.707 120.400 0.192 0.000 2.367 376 K HA 0.498 4.819 4.320 0.002 0.000 0.263 376 K C -1.160 175.573 176.600 0.221 0.000 1.000 376 K CA -0.793 55.590 56.287 0.160 0.000 0.891 376 K CB 1.686 34.268 32.500 0.136 0.000 1.117 376 K HN 0.360 nan 8.250 nan 0.000 0.443 377 L N 2.500 123.823 121.223 0.167 0.000 2.410 377 L HA 0.165 4.506 4.340 0.002 0.000 0.273 377 L C 1.119 178.119 176.870 0.217 0.000 1.152 377 L CA 0.679 55.643 54.840 0.206 0.000 0.855 377 L CB 0.878 43.013 42.059 0.125 0.000 1.129 377 L HN 0.791 nan 8.230 nan 0.000 0.463 378 G N 1.958 110.926 108.800 0.281 0.000 2.829 378 G HA2 0.556 4.517 3.960 0.002 0.000 0.173 378 G HA3 0.556 4.517 3.960 0.002 0.000 0.173 378 G C -0.393 174.611 174.900 0.173 0.000 1.476 378 G CA -0.022 45.200 45.100 0.203 0.000 1.072 378 G HN 0.663 nan 8.290 nan 0.000 0.577 379 K N -0.526 119.958 120.400 0.141 0.000 2.205 379 K HA 0.615 4.936 4.320 0.002 0.000 0.279 379 K C -0.475 176.205 176.600 0.133 0.000 1.027 379 K CA -0.569 55.789 56.287 0.118 0.000 0.932 379 K CB 1.110 33.659 32.500 0.082 0.000 1.032 379 K HN 0.582 nan 8.250 nan 0.000 0.466 380 V N 3.015 123.007 119.914 0.131 0.000 2.383 380 V HA 0.331 4.453 4.120 0.002 0.000 0.275 380 V C 0.224 176.360 176.094 0.070 0.000 1.036 380 V CA -0.587 61.785 62.300 0.121 0.000 0.889 380 V CB 1.147 33.083 31.823 0.187 0.000 0.985 380 V HN 0.918 nan 8.190 nan 0.000 0.459 381 Q N 6.616 126.442 119.800 0.044 0.000 2.508 381 Q HA 0.375 4.716 4.340 0.002 0.000 0.247 381 Q C -2.642 173.341 176.000 -0.028 0.000 1.047 381 Q CA -1.859 53.943 55.803 -0.003 0.000 0.783 381 Q CB 1.912 30.653 28.738 0.004 0.000 1.172 381 Q HN 0.493 nan 8.270 nan 0.000 0.515 382 P HA 0.130 nan 4.420 nan 0.000 0.270 382 P C -2.586 174.721 177.300 0.011 0.000 1.223 382 P CA -1.039 62.059 63.100 -0.003 0.000 0.785 382 P CB -0.045 31.672 31.700 0.029 0.000 0.923 383 P HA 0.093 nan 4.420 nan 0.000 0.267 383 P C -0.738 176.718 177.300 0.261 0.000 1.200 383 P CA 0.601 63.735 63.100 0.057 0.000 0.772 383 P CB -0.004 31.689 31.700 -0.011 0.000 0.855 384 H N -1.332 117.783 119.070 0.075 0.000 2.950 384 H HA 0.499 5.056 4.556 0.002 0.000 0.307 384 H C -1.808 173.636 175.328 0.194 0.000 1.403 384 H CA -1.134 55.017 56.048 0.172 0.000 1.145 384 H CB 0.425 30.325 29.762 0.230 0.000 1.844 384 H HN 0.369 nan 8.280 nan 0.000 0.515 385 Y N 2.155 122.483 120.300 0.047 0.000 2.330 385 Y HA 0.496 5.048 4.550 0.003 0.000 0.336 385 Y C -0.854 175.028 175.900 -0.030 0.000 1.036 385 Y CA -0.961 57.119 58.100 -0.033 0.000 1.125 385 Y CB 1.613 40.084 38.460 0.019 0.000 1.194 385 Y HN 0.723 nan 8.280 nan 0.000 0.469 386 V N 5.956 125.503 119.914 -0.612 0.000 2.350 386 V HA 0.314 4.436 4.120 0.002 0.000 0.285 386 V C 0.380 176.045 176.094 -0.715 0.000 1.014 386 V CA -0.315 61.696 62.300 -0.480 0.000 0.831 386 V CB 0.930 32.594 31.823 -0.267 0.000 1.000 386 V HN 1.019 nan 8.190 nan 0.000 0.433 387 D N 5.588 125.638 120.400 -0.583 0.000 2.116 387 D HA -0.227 4.414 4.640 0.002 0.000 0.193 387 D C 1.649 177.828 176.300 -0.202 0.000 0.998 387 D CA 2.495 56.280 54.000 -0.358 0.000 0.836 387 D CB -0.166 40.672 40.800 0.064 0.000 0.951 387 D HN 0.749 nan 8.370 nan 0.000 0.449 388 K N 0.487 120.796 120.400 -0.151 0.000 2.366 388 K HA 0.038 4.359 4.320 0.002 0.000 0.198 388 K C 1.891 178.424 176.600 -0.111 0.000 1.044 388 K CA 0.870 57.097 56.287 -0.101 0.000 0.973 388 K CB -1.135 31.320 32.500 -0.075 0.000 0.767 388 K HN 0.470 nan 8.250 nan 0.000 0.475 389 N N 0.414 119.021 118.700 -0.156 0.000 2.422 389 N HA -0.068 4.673 4.740 0.002 0.000 0.181 389 N C -0.213 175.227 175.510 -0.117 0.000 1.080 389 N CA -0.138 52.833 53.050 -0.132 0.000 0.893 389 N CB 0.262 38.659 38.487 -0.151 0.000 0.973 389 N HN 0.496 nan 8.380 nan 0.000 0.456 390 D N 1.693 122.010 120.400 -0.139 0.000 2.371 390 D HA 0.026 4.667 4.640 0.002 0.000 0.256 390 D C -1.733 174.585 176.300 0.030 0.000 1.193 390 D CA -1.774 52.201 54.000 -0.041 0.000 0.881 390 D CB 1.608 42.420 40.800 0.020 0.000 1.143 390 D HN 0.061 nan 8.370 nan 0.000 0.473 391 P HA -0.127 nan 4.420 nan 0.000 0.218 391 P C 1.163 178.542 177.300 0.131 0.000 1.148 391 P CA 0.650 63.793 63.100 0.072 0.000 0.822 391 P CB 0.005 31.751 31.700 0.077 0.000 0.784 392 F N 0.130 120.101 119.950 0.036 0.000 2.187 392 F HA -0.091 4.437 4.527 0.001 0.000 0.295 392 F C 2.055 177.855 175.800 -0.001 0.000 1.091 392 F CA 0.926 58.945 58.000 0.032 0.000 1.308 392 F CB -0.915 38.130 39.000 0.076 0.000 1.030 392 F HN -0.337 nan 8.300 nan 0.000 0.487 393 V N 0.546 120.429 119.914 -0.052 0.000 2.392 393 V HA -0.349 3.772 4.120 0.002 0.000 0.249 393 V C 2.288 178.229 176.094 -0.254 0.000 1.059 393 V CA 2.317 64.502 62.300 -0.192 0.000 1.051 393 V CB -0.732 31.117 31.823 0.044 0.000 0.658 393 V HN 0.423 nan 8.190 nan 0.000 0.455 394 Q N -0.873 118.838 119.800 -0.148 0.000 2.083 394 Q HA -0.153 4.188 4.340 0.002 0.000 0.198 394 Q C 2.330 178.238 176.000 -0.153 0.000 0.969 394 Q CA 0.984 56.712 55.803 -0.125 0.000 0.838 394 Q CB -0.143 28.555 28.738 -0.066 0.000 0.900 394 Q HN 0.375 nan 8.270 nan 0.000 0.436 395 K N 0.666 120.966 120.400 -0.167 0.000 2.283 395 K HA -0.048 4.273 4.320 0.002 0.000 0.202 395 K C 1.840 178.275 176.600 -0.274 0.000 1.048 395 K CA 0.748 56.944 56.287 -0.153 0.000 0.948 395 K CB -0.128 32.337 32.500 -0.058 0.000 0.742 395 K HN 0.260 nan 8.250 nan 0.000 0.458 396 L N -0.060 120.878 121.223 -0.474 0.000 2.095 396 L HA -0.111 4.230 4.340 0.002 0.000 0.204 396 L C 2.157 178.847 176.870 -0.300 0.000 1.080 396 L CA 0.639 55.159 54.840 -0.533 0.000 0.759 396 L CB -0.261 41.295 42.059 -0.838 0.000 0.914 396 L HN -0.124 nan 8.230 nan 0.000 0.439 397 V N -0.436 119.326 119.914 -0.254 0.000 2.343 397 V HA -0.281 3.840 4.120 0.002 0.000 0.247 397 V C 2.549 178.601 176.094 -0.070 0.000 1.051 397 V CA 2.285 64.484 62.300 -0.168 0.000 1.036 397 V CB -0.735 30.986 31.823 -0.170 0.000 0.654 397 V HN 0.474 nan 8.190 nan 0.000 0.451 398 T N 0.550 115.059 114.554 -0.074 0.000 2.652 398 T HA -0.193 4.158 4.350 0.002 0.000 0.267 398 T C 2.092 176.793 174.700 0.002 0.000 1.039 398 T CA 1.768 63.854 62.100 -0.023 0.000 1.153 398 T CB -0.521 68.334 68.868 -0.021 0.000 0.863 398 T HN 0.572 nan 8.240 nan 0.000 0.428 399 A N 0.393 123.186 122.820 -0.044 0.000 1.940 399 A HA -0.142 4.179 4.320 0.002 0.000 0.219 399 A C 2.067 179.643 177.584 -0.013 0.000 1.176 399 A CA 1.790 53.798 52.037 -0.048 0.000 0.631 399 A CB -1.099 17.816 19.000 -0.142 0.000 0.814 399 A HN 0.681 nan 8.150 nan 0.000 0.446 400 Y N 0.537 120.750 120.300 -0.144 0.000 2.089 400 Y HA -0.265 4.286 4.550 0.002 0.000 0.282 400 Y C 2.650 178.511 175.900 -0.066 0.000 1.139 400 Y CA 2.062 60.091 58.100 -0.119 0.000 1.123 400 Y CB -0.190 38.181 38.460 -0.148 0.000 0.980 400 Y HN 0.221 nan 8.280 nan 0.000 0.493 401 R N 0.383 121.092 120.500 0.348 0.000 2.119 401 R HA -0.228 4.113 4.340 0.002 0.000 0.246 401 R C 1.756 178.114 176.300 0.096 0.000 1.146 401 R CA 1.595 57.830 56.100 0.225 0.000 0.962 401 R CB -0.915 29.450 30.300 0.107 0.000 0.863 401 R HN 0.517 nan 8.270 nan 0.000 0.442 402 N N 1.276 120.014 118.700 0.063 0.000 2.348 402 N HA -0.114 4.627 4.740 0.002 0.000 0.185 402 N C 0.035 175.558 175.510 0.021 0.000 1.019 402 N CA 1.035 54.114 53.050 0.048 0.000 0.880 402 N CB 0.117 38.648 38.487 0.074 0.000 0.965 402 N HN 0.468 nan 8.380 nan 0.000 0.437 403 Q N -0.020 119.757 119.800 -0.039 0.000 2.309 403 Q HA 0.580 4.921 4.340 0.002 0.000 0.270 403 Q C -0.013 175.860 176.000 -0.212 0.000 1.023 403 Q CA -0.235 55.513 55.803 -0.093 0.000 0.758 403 Q CB 2.090 30.774 28.738 -0.090 0.000 1.247 403 Q HN 0.256 nan 8.270 nan 0.000 0.455 441 Q N 1.022 120.866 119.800 0.074 0.000 2.247 441 Q HA 0.399 4.741 4.340 0.002 0.000 0.184 441 Q C 0.001 175.995 176.000 -0.010 0.000 1.067 441 Q CA -0.481 55.328 55.803 0.009 0.000 1.115 441 Q CB 1.086 29.795 28.738 -0.049 0.000 1.147 441 Q HN 0.693 nan 8.270 nan 0.000 0.599 442 K N -0.707 119.560 120.400 -0.220 0.000 2.166 442 K HA 0.327 4.649 4.320 0.002 0.000 0.245 442 K C -0.677 175.302 176.600 -1.035 0.000 0.967 442 K CA -0.657 55.239 56.287 -0.653 0.000 0.863 442 K CB 0.710 32.924 32.500 -0.477 0.000 1.107 442 K HN 0.701 nan 8.250 nan 0.000 0.436 443 N N 0.883 118.291 118.700 -2.153 0.000 2.708 443 N HA -0.236 4.505 4.740 0.002 0.000 0.251 443 N C -0.858 174.270 175.510 -0.636 0.000 1.017 443 N CA 1.098 53.297 53.050 -1.417 0.000 0.742 443 N CB -0.786 37.333 38.487 -0.613 0.000 0.943 443 N HN 0.744 nan 8.380 nan 0.000 0.539 444 E N 0.826 120.700 120.200 -0.543 0.000 2.442 444 E HA 0.108 4.460 4.350 0.002 0.000 0.262 444 E C -0.237 176.447 176.600 0.140 0.000 1.004 444 E CA 0.023 56.401 56.400 -0.037 0.000 0.928 444 E CB 0.405 30.191 29.700 0.143 0.000 0.937 444 E HN 0.381 nan 8.360 nan 0.000 0.446 445 Y N 1.581 121.867 120.300 -0.023 0.000 2.689 445 Y HA 0.625 5.175 4.550 -0.000 0.000 0.333 445 Y C -1.650 174.242 175.900 -0.015 0.000 1.208 445 Y CA -1.207 56.887 58.100 -0.010 0.000 1.055 445 Y CB 1.021 39.461 38.460 -0.035 0.000 1.304 445 Y HN 0.435 nan 8.280 nan 0.000 0.455 446 I N 1.459 122.077 120.570 0.080 0.000 2.647 446 I HA 0.398 4.569 4.170 0.002 0.000 0.295 446 I C -0.666 175.534 176.117 0.139 0.000 1.078 446 I CA -0.677 60.606 61.300 -0.029 0.000 1.048 446 I CB 2.490 40.462 38.000 -0.046 0.000 1.239 446 I HN 0.922 nan 8.210 nan 0.000 0.421 447 T N 5.743 120.350 114.554 0.090 0.000 2.919 447 T HA 0.142 4.494 4.350 0.002 0.000 0.302 447 T C 1.183 175.828 174.700 -0.093 0.000 1.031 447 T CA -0.122 62.019 62.100 0.068 0.000 1.127 447 T CB 1.002 69.905 68.868 0.059 0.000 0.952 447 T HN 0.578 nan 8.240 nan 0.000 0.540 448 K N 2.721 123.039 120.400 -0.137 0.000 2.044 448 K HA -0.187 4.134 4.320 0.002 0.000 0.210 448 K C 2.823 179.124 176.600 -0.498 0.000 1.049 448 K CA 1.951 58.002 56.287 -0.394 0.000 0.927 448 K CB -0.247 32.134 32.500 -0.200 0.000 0.713 448 K HN 0.586 nan 8.250 nan 0.000 0.443 449 K N 1.677 121.985 120.400 -0.152 0.000 2.057 449 K HA -0.210 4.111 4.320 0.002 0.000 0.207 449 K C 1.958 178.524 176.600 -0.056 0.000 1.049 449 K CA 1.754 58.025 56.287 -0.026 0.000 0.931 449 K CB -0.873 31.651 32.500 0.040 0.000 0.714 449 K HN 0.331 nan 8.250 nan 0.000 0.440 450 Q N -0.674 119.083 119.800 -0.072 0.000 2.077 450 Q HA -0.168 4.173 4.340 0.002 0.000 0.206 450 Q C 2.286 178.247 176.000 -0.066 0.000 0.989 450 Q CA 1.637 57.408 55.803 -0.054 0.000 0.853 450 Q CB -0.337 28.373 28.738 -0.047 0.000 0.907 450 Q HN 0.468 nan 8.270 nan 0.000 0.418 451 L N -0.149 120.972 121.223 -0.171 0.000 1.994 451 L HA -0.163 4.178 4.340 0.002 0.000 0.208 451 L C 1.954 178.803 176.870 -0.035 0.000 1.071 451 L CA 1.761 56.499 54.840 -0.171 0.000 0.745 451 L CB -0.494 41.344 42.059 -0.368 0.000 0.892 451 L HN 0.082 nan 8.230 nan 0.000 0.431 452 F N -0.165 119.815 119.950 0.050 0.000 2.186 452 F HA -0.100 4.423 4.527 -0.007 0.000 0.299 452 F C 2.348 178.178 175.800 0.050 0.000 1.090 452 F CA 0.976 59.007 58.000 0.052 0.000 1.307 452 F CB -1.555 37.472 39.000 0.046 0.000 1.019 452 F HN 0.191 nan 8.300 nan 0.000 0.489 453 N N 0.556 119.370 118.700 0.190 0.000 2.069 453 N HA -0.172 4.569 4.740 0.002 0.000 0.191 453 N C 2.028 177.567 175.510 0.048 0.000 1.031 453 N CA 1.632 54.728 53.050 0.077 0.000 0.852 453 N CB -0.747 37.738 38.487 -0.003 0.000 1.018 453 N HN 0.229 nan 8.380 nan 0.000 0.423 454 A N -0.307 122.553 122.820 0.067 0.000 1.940 454 A HA -0.154 4.168 4.320 0.002 0.000 0.219 454 A C 2.249 179.969 177.584 0.226 0.000 1.176 454 A CA 2.083 54.175 52.037 0.092 0.000 0.631 454 A CB -1.024 18.067 19.000 0.151 0.000 0.814 454 A HN 0.358 nan 8.150 nan 0.000 0.446 455 T N 0.148 114.850 114.554 0.247 0.000 2.812 455 T HA -0.084 4.267 4.350 0.002 0.000 0.264 455 T C 2.258 177.059 174.700 0.169 0.000 1.042 455 T CA 1.483 63.741 62.100 0.264 0.000 1.140 455 T CB -0.360 68.656 68.868 0.246 0.000 0.870 455 T HN 0.572 nan 8.240 nan 0.000 0.445 456 S N 1.887 117.662 115.700 0.126 0.000 2.365 456 S HA -0.084 4.387 4.470 0.002 0.000 0.225 456 S C 2.064 176.619 174.600 -0.075 0.000 1.039 456 S CA 1.184 59.422 58.200 0.062 0.000 1.033 456 S CB -0.556 62.706 63.200 0.103 0.000 0.887 456 S HN 0.437 nan 8.310 nan 0.000 0.447 457 I N -0.227 120.299 120.570 -0.073 0.000 2.233 457 I HA -0.147 4.025 4.170 0.002 0.000 0.243 457 I C 2.227 178.241 176.117 -0.172 0.000 1.093 457 I CA 1.238 62.436 61.300 -0.171 0.000 1.380 457 I CB -0.477 37.396 38.000 -0.211 0.000 1.067 457 I HN 0.160 nan 8.210 nan 0.000 0.413 458 Y N 0.459 120.710 120.300 -0.082 0.000 2.165 458 Y HA -0.282 4.272 4.550 0.007 0.000 0.286 458 Y C 2.351 178.216 175.900 -0.058 0.000 1.155 458 Y CA 1.503 59.595 58.100 -0.014 0.000 1.164 458 Y CB -0.595 37.900 38.460 0.058 0.000 0.978 458 Y HN 0.108 nan 8.280 nan 0.000 0.513 459 L N 0.480 121.714 121.223 0.019 0.000 1.970 459 L HA -0.219 4.122 4.340 0.002 0.000 0.212 459 L C 2.333 178.870 176.870 -0.555 0.000 1.071 459 L CA 2.228 56.953 54.840 -0.193 0.000 0.751 459 L CB -1.138 40.815 42.059 -0.178 0.000 0.889 459 L HN 0.349 nan 8.230 nan 0.000 0.432 460 E N -0.680 118.996 120.200 -0.873 0.000 2.023 460 E HA -0.276 4.075 4.350 0.002 0.000 0.196 460 E C 2.053 178.443 176.600 -0.350 0.000 1.003 460 E CA 1.478 57.211 56.400 -1.112 0.000 0.809 460 E CB -0.267 28.916 29.700 -0.862 0.000 0.755 460 E HN 0.595 nan 8.360 nan 0.000 0.449 461 A N 1.074 123.791 122.820 -0.171 0.000 1.883 461 A HA -0.198 4.124 4.320 0.002 0.000 0.217 461 A C 2.240 179.973 177.584 0.248 0.000 1.186 461 A CA 1.685 53.727 52.037 0.008 0.000 0.624 461 A CB -0.770 18.139 19.000 -0.151 0.000 0.822 461 A HN 0.383 nan 8.150 nan 0.000 0.444 462 I N -2.145 118.613 120.570 0.312 0.000 2.163 462 I HA -0.283 3.888 4.170 0.002 0.000 0.243 462 I C 2.435 178.644 176.117 0.152 0.000 1.085 462 I CA 1.917 63.380 61.300 0.271 0.000 1.347 462 I CB -0.464 37.665 38.000 0.215 0.000 1.044 462 I HN 0.560 nan 8.210 nan 0.000 0.408 463 Y N 1.875 122.139 120.300 -0.060 0.000 2.014 463 Y HA -0.430 4.120 4.550 0.001 0.000 0.270 463 Y C 3.014 178.925 175.900 0.018 0.000 1.145 463 Y CA 2.325 60.382 58.100 -0.072 0.000 1.106 463 Y CB -0.712 37.661 38.460 -0.145 0.000 0.968 463 Y HN 0.278 nan 8.280 nan 0.000 0.484 464 S N -0.287 115.522 115.700 0.182 0.000 2.407 464 S HA -0.272 4.199 4.470 0.002 0.000 0.235 464 S C 1.944 176.548 174.600 0.007 0.000 1.036 464 S CA 1.780 60.054 58.200 0.123 0.000 1.013 464 S CB -0.951 62.355 63.200 0.176 0.000 0.820 464 S HN 0.573 nan 8.310 nan 0.000 0.476 465 L N -0.339 120.913 121.223 0.048 0.000 2.298 465 L HA 0.369 4.711 4.340 0.002 0.000 0.209 465 L C 1.583 178.468 176.870 0.026 0.000 1.084 465 L CA 0.835 55.715 54.840 0.068 0.000 0.816 465 L CB 0.109 42.275 42.059 0.179 0.000 0.967 465 L HN 0.471 nan 8.230 nan 0.000 0.460 466 C N -1.238 118.070 119.300 0.013 0.000 3.183 466 C HA 0.455 4.916 4.460 0.002 0.000 0.285 466 C C 0.768 175.751 174.990 -0.010 0.000 1.313 466 C CA -0.724 58.339 59.018 0.076 0.000 1.711 466 C CB -0.288 27.613 27.740 0.268 0.000 2.135 466 C HN 0.186 nan 8.230 nan 0.000 0.651 467 V N 0.000 119.766 119.914 -0.246 0.000 2.409 467 V HA 0.000 4.121 4.120 0.002 0.000 0.244 467 V CA 0.000 62.056 62.300 -0.406 0.000 1.235 467 V CB 0.000 31.317 31.823 -0.843 0.000 1.184 467 V HN 0.000 nan 8.190 nan 0.000 0.556