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 2qdh_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSRVTVLQSQ LPAYNRLKTP YESELIATVK KLTTPGKGLL AADESIGSCT DATA SEQUENCE KRFQPIGLSN TEEHRRQYRA LMLEAEGFEQ YISGVILHDE TVGQKASNGQ DATA SEQUENCE TFPEYLTARG VVPGIKTDMG LCPLLEGAEG EQMTEGLDGY VKRASAYYKK DATA SEQUENCE GCRFCKWRNV YKIQNGTVSE SAVRFNAETL ARYAILSQMS GLVPIVEPEV DATA SEQUENCE MIDGKHDIDT CQRVSEHVWR EVVAALQRHG VIWEGCLLKP NMVVPGAESG DATA SEQUENCE KTAAPEQVAH YTVMTLARTM PAMLPGVMFL SGGLSEVQAS EYLNAINNSP DATA SEQUENCE LPRPYFLSFS YARALQSSAL KAWGGKESGL AAGRRAFLHR ARMNSMAQLG DATA SEQUENCE KYKRSDDDAS SSSLYV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 S N 2.601 118.300 115.700 -0.001 0.000 2.564 2 S HA 0.496 4.965 4.470 -0.002 0.000 0.278 2 S C -0.287 174.312 174.600 -0.002 0.000 1.333 2 S CA -0.186 58.013 58.200 -0.002 0.000 1.048 2 S CB 0.655 63.854 63.200 -0.002 0.000 0.900 2 S HN 0.168 nan 8.310 nan 0.000 0.505 3 R N 0.671 121.168 120.500 -0.004 0.000 2.740 3 R HA 0.792 5.130 4.340 -0.002 0.000 0.282 3 R C -1.280 175.015 176.300 -0.007 0.000 0.969 3 R CA -0.757 55.340 56.100 -0.005 0.000 0.918 3 R CB 1.996 32.293 30.300 -0.005 0.000 1.175 3 R HN 0.411 nan 8.270 nan 0.000 0.464 4 V N 0.992 120.900 119.914 -0.010 0.000 2.932 4 V HA 0.414 4.533 4.120 -0.002 0.000 0.307 4 V C -1.090 174.993 176.094 -0.018 0.000 1.147 4 V CA -0.403 61.890 62.300 -0.012 0.000 0.951 4 V CB 2.686 34.502 31.823 -0.011 0.000 1.031 4 V HN 0.797 nan 8.190 nan 0.000 0.426 5 T N 6.209 120.751 114.554 -0.020 0.000 2.728 5 T HA 0.577 4.926 4.350 -0.002 0.000 0.296 5 T C -0.145 174.536 174.700 -0.032 0.000 0.940 5 T CA 0.022 62.105 62.100 -0.028 0.000 1.013 5 T CB 0.768 69.620 68.868 -0.026 0.000 0.912 5 T HN 1.128 nan 8.240 nan 0.000 0.484 6 V N 1.966 121.855 119.914 -0.042 0.000 3.113 6 V HA 0.686 4.804 4.120 -0.002 0.000 0.316 6 V C -0.270 175.784 176.094 -0.066 0.000 1.125 6 V CA -1.498 60.775 62.300 -0.046 0.000 1.026 6 V CB 1.325 33.124 31.823 -0.041 0.000 1.080 6 V HN 0.714 nan 8.190 nan 0.000 0.444 7 L N 1.276 122.461 121.223 -0.064 0.000 2.380 7 L HA 0.305 4.644 4.340 -0.002 0.000 0.273 7 L C 1.734 178.528 176.870 -0.126 0.000 1.138 7 L CA 0.098 54.889 54.840 -0.082 0.000 0.832 7 L CB 0.891 42.916 42.059 -0.058 0.000 1.124 7 L HN 0.856 nan 8.230 nan 0.000 0.454 8 Q N 1.039 120.720 119.800 -0.198 0.000 2.197 8 Q HA -0.204 4.134 4.340 -0.002 0.000 0.207 8 Q C 1.996 177.851 176.000 -0.242 0.000 0.984 8 Q CA 1.926 57.499 55.803 -0.383 0.000 0.869 8 Q CB 0.093 28.502 28.738 -0.548 0.000 0.906 8 Q HN 0.906 nan 8.270 nan 0.000 0.426 9 S N -0.475 115.161 115.700 -0.106 0.000 2.547 9 S HA -0.129 4.340 4.470 -0.002 0.000 0.235 9 S C 1.359 175.960 174.600 0.002 0.000 0.980 9 S CA 0.696 58.888 58.200 -0.014 0.000 0.941 9 S CB 0.020 63.212 63.200 -0.014 0.000 0.763 9 S HN 0.378 nan 8.310 nan 0.000 0.532 10 Q N 0.135 119.922 119.800 -0.021 0.000 2.356 10 Q HA 0.367 4.705 4.340 -0.002 0.000 0.205 10 Q C -0.205 175.805 176.000 0.017 0.000 0.901 10 Q CA 0.000 55.800 55.803 -0.006 0.000 0.938 10 Q CB 0.187 28.913 28.738 -0.020 0.000 1.081 10 Q HN 0.548 nan 8.270 nan 0.000 0.517 11 L N 1.306 122.555 121.223 0.044 0.000 2.312 11 L HA 0.185 4.523 4.340 -0.002 0.000 0.281 11 L C -1.653 175.309 176.870 0.154 0.000 1.070 11 L CA -1.851 53.054 54.840 0.108 0.000 0.805 11 L CB 0.725 42.882 42.059 0.163 0.000 1.174 11 L HN -0.144 nan 8.230 nan 0.000 0.434 12 P HA -0.228 nan 4.420 nan 0.000 0.216 12 P C 1.211 178.536 177.300 0.042 0.000 1.154 12 P CA 1.412 64.544 63.100 0.054 0.000 0.865 12 P CB 0.263 31.981 31.700 0.030 0.000 0.789 13 A N -2.312 120.533 122.820 0.041 0.000 2.172 13 A HA -0.122 4.196 4.320 -0.002 0.000 0.216 13 A C 0.695 178.104 177.584 -0.292 0.000 1.154 13 A CA 0.962 52.919 52.037 -0.132 0.000 0.701 13 A CB -1.283 17.583 19.000 -0.222 0.000 0.789 13 A HN 0.220 nan 8.150 nan 0.000 0.465 14 Y N 0.600 120.896 120.300 -0.005 0.000 2.833 14 Y HA 0.146 4.695 4.550 -0.002 0.000 0.339 14 Y C 1.262 177.154 175.900 -0.012 0.000 1.032 14 Y CA -0.596 57.500 58.100 -0.006 0.000 1.450 14 Y CB -0.137 38.318 38.460 -0.008 0.000 1.296 14 Y HN 0.529 nan 8.280 nan 0.000 0.535 15 N N 0.292 119.026 118.700 0.057 0.000 2.336 15 N HA -0.026 4.713 4.740 -0.002 0.000 0.189 15 N C 0.485 175.999 175.510 0.006 0.000 1.113 15 N CA -0.111 52.955 53.050 0.026 0.000 0.858 15 N CB 0.150 38.634 38.487 -0.006 0.000 0.970 15 N HN 0.289 nan 8.380 nan 0.000 0.471 16 R N 1.183 121.688 120.500 0.009 0.000 2.522 16 R HA 0.069 4.408 4.340 -0.002 0.000 0.284 16 R C 0.126 176.422 176.300 -0.007 0.000 1.032 16 R CA -0.377 55.721 56.100 -0.004 0.000 1.049 16 R CB 0.434 30.737 30.300 0.004 0.000 0.956 16 R HN 0.286 nan 8.270 nan 0.000 0.422 17 L N 4.362 125.565 121.223 -0.032 0.000 2.490 17 L HA 0.042 4.381 4.340 -0.002 0.000 0.274 17 L C -0.453 176.406 176.870 -0.017 0.000 1.201 17 L CA 0.737 55.557 54.840 -0.034 0.000 0.869 17 L CB 0.312 42.331 42.059 -0.066 0.000 1.123 17 L HN 0.618 nan 8.230 nan 0.000 0.484 18 K N 3.844 124.237 120.400 -0.010 0.000 2.339 18 K HA 0.401 4.719 4.320 -0.002 0.000 0.264 18 K C -0.846 175.750 176.600 -0.008 0.000 0.986 18 K CA -0.463 55.821 56.287 -0.005 0.000 0.866 18 K CB 1.749 34.248 32.500 -0.001 0.000 1.103 18 K HN 0.583 nan 8.250 nan 0.000 0.441 19 T N 1.936 116.488 114.554 -0.003 0.000 2.993 19 T HA 0.310 4.658 4.350 -0.002 0.000 0.312 19 T C -2.117 172.569 174.700 -0.024 0.000 1.115 19 T CA -1.695 60.407 62.100 0.004 0.000 1.027 19 T CB 1.297 70.206 68.868 0.069 0.000 1.116 19 T HN 0.298 nan 8.240 nan 0.000 0.464 20 P HA 0.020 nan 4.420 nan 0.000 0.230 20 P C 0.534 177.742 177.300 -0.154 0.000 1.158 20 P CA 0.596 63.596 63.100 -0.167 0.000 0.769 20 P CB 0.015 31.555 31.700 -0.267 0.000 0.807 21 Y N 0.483 120.757 120.300 -0.042 0.000 2.529 21 Y HA 0.033 4.582 4.550 -0.002 0.000 0.290 21 Y C 2.546 178.438 175.900 -0.014 0.000 1.177 21 Y CA 0.094 58.174 58.100 -0.033 0.000 1.305 21 Y CB -0.653 37.768 38.460 -0.066 0.000 1.047 21 Y HN 0.061 nan 8.280 nan 0.000 0.522 22 E N 0.090 120.355 120.200 0.108 0.000 2.065 22 E HA -0.255 4.094 4.350 -0.002 0.000 0.201 22 E C 2.122 178.757 176.600 0.059 0.000 1.016 22 E CA 2.014 58.452 56.400 0.064 0.000 0.818 22 E CB -0.013 29.706 29.700 0.031 0.000 0.749 22 E HN 0.354 nan 8.360 nan 0.000 0.453 23 S N 0.179 115.911 115.700 0.053 0.000 2.370 23 S HA -0.223 4.246 4.470 -0.002 0.000 0.226 23 S C 1.878 176.515 174.600 0.062 0.000 1.033 23 S CA 1.459 59.686 58.200 0.045 0.000 1.011 23 S CB -0.291 62.930 63.200 0.034 0.000 0.852 23 S HN 0.361 nan 8.310 nan 0.000 0.457 24 E N 0.793 121.055 120.200 0.104 0.000 2.106 24 E HA -0.088 4.260 4.350 -0.002 0.000 0.192 24 E C 1.926 178.585 176.600 0.099 0.000 0.984 24 E CA 0.699 57.175 56.400 0.126 0.000 0.806 24 E CB -0.118 29.717 29.700 0.225 0.000 0.750 24 E HN 0.435 nan 8.360 nan 0.000 0.458 25 L N 0.695 121.973 121.223 0.091 0.000 2.046 25 L HA -0.192 4.146 4.340 -0.002 0.000 0.208 25 L C 2.407 179.291 176.870 0.024 0.000 1.077 25 L CA 0.495 55.365 54.840 0.051 0.000 0.747 25 L CB -0.382 41.697 42.059 0.032 0.000 0.896 25 L HN 0.262 nan 8.230 nan 0.000 0.432 26 I N 0.421 121.005 120.570 0.023 0.000 2.226 26 I HA -0.244 3.924 4.170 -0.002 0.000 0.245 26 I C 2.881 178.993 176.117 -0.009 0.000 1.100 26 I CA 1.617 62.920 61.300 0.005 0.000 1.374 26 I CB -1.599 36.407 38.000 0.010 0.000 1.057 26 I HN 0.179 nan 8.210 nan 0.000 0.413 27 A N 0.565 123.388 122.820 0.005 0.000 1.908 27 A HA -0.215 4.104 4.320 -0.002 0.000 0.218 27 A C 2.445 180.015 177.584 -0.023 0.000 1.181 27 A CA 2.546 54.579 52.037 -0.007 0.000 0.627 27 A CB -1.152 17.855 19.000 0.013 0.000 0.818 27 A HN 0.430 nan 8.150 nan 0.000 0.445 28 T N -0.471 114.080 114.554 -0.004 0.000 2.746 28 T HA -0.106 4.242 4.350 -0.002 0.000 0.267 28 T C 1.841 176.495 174.700 -0.076 0.000 1.039 28 T CA 1.452 63.543 62.100 -0.015 0.000 1.142 28 T CB -0.398 68.491 68.868 0.036 0.000 0.866 28 T HN 0.149 nan 8.240 nan 0.000 0.444 29 V N 1.489 121.359 119.914 -0.074 0.000 2.407 29 V HA -0.162 3.957 4.120 -0.002 0.000 0.248 29 V C 2.603 178.602 176.094 -0.159 0.000 1.055 29 V CA 1.404 63.635 62.300 -0.115 0.000 1.049 29 V CB -0.412 31.367 31.823 -0.073 0.000 0.662 29 V HN 0.340 nan 8.190 nan 0.000 0.455 30 K N 0.469 120.793 120.400 -0.128 0.000 2.032 30 K HA -0.169 4.150 4.320 -0.002 0.000 0.209 30 K C 2.107 178.585 176.600 -0.203 0.000 1.048 30 K CA 1.510 57.703 56.287 -0.157 0.000 0.927 30 K CB -0.445 31.993 32.500 -0.104 0.000 0.712 30 K HN 0.473 nan 8.250 nan 0.000 0.441 31 K N 0.398 120.702 120.400 -0.160 0.000 2.057 31 K HA -0.095 4.223 4.320 -0.002 0.000 0.207 31 K C 1.928 178.390 176.600 -0.229 0.000 1.049 31 K CA 0.840 57.029 56.287 -0.164 0.000 0.931 31 K CB -0.156 32.279 32.500 -0.108 0.000 0.714 31 K HN -0.064 nan 8.250 nan 0.000 0.440 32 L N 1.054 122.121 121.223 -0.260 0.000 2.551 32 L HA -0.059 4.279 4.340 -0.002 0.000 0.228 32 L C 1.203 177.828 176.870 -0.408 0.000 1.153 32 L CA 1.386 56.030 54.840 -0.326 0.000 0.851 32 L CB -0.555 41.275 42.059 -0.382 0.000 0.959 32 L HN 0.218 nan 8.230 nan 0.000 0.451 33 T N -4.742 109.466 114.554 -0.576 0.000 3.393 33 T HA 0.262 4.610 4.350 -0.002 0.000 0.255 33 T C 0.361 174.251 174.700 -1.350 0.000 1.008 33 T CA -0.448 60.881 62.100 -1.285 0.000 1.053 33 T CB -0.321 68.015 68.868 -0.885 0.000 1.120 33 T HN -0.074 nan 8.240 nan 0.000 0.538 34 T N 4.567 118.660 114.554 -0.768 0.000 2.806 34 T HA 0.404 4.753 4.350 -0.002 0.000 0.290 34 T C -2.577 172.069 174.700 -0.090 0.000 0.966 34 T CA -1.252 60.631 62.100 -0.361 0.000 1.060 34 T CB 0.976 69.733 68.868 -0.185 0.000 0.927 34 T HN 0.135 nan 8.240 nan 0.000 0.485 35 P HA 0.141 nan 4.420 nan 0.000 0.260 35 P C 1.003 178.431 177.300 0.213 0.000 1.172 35 P CA 0.992 64.248 63.100 0.260 0.000 0.760 35 P CB 0.162 31.949 31.700 0.145 0.000 0.773 36 G N 1.857 110.814 108.800 0.262 0.000 2.159 36 G HA2 -0.252 3.706 3.960 -0.002 0.000 0.256 36 G HA3 -0.252 3.706 3.960 -0.002 0.000 0.256 36 G C -0.042 175.017 174.900 0.265 0.000 0.977 36 G CA -0.060 45.176 45.100 0.226 0.000 0.652 36 G HN 0.545 nan 8.290 nan 0.000 0.531 37 K N -0.400 120.156 120.400 0.261 0.000 2.385 37 K HA 0.699 5.018 4.320 -0.002 0.000 0.248 37 K C 0.411 176.984 176.600 -0.045 0.000 0.955 37 K CA -0.327 56.052 56.287 0.155 0.000 0.816 37 K CB 2.272 34.794 32.500 0.038 0.000 1.250 37 K HN 0.356 nan 8.250 nan 0.000 0.434 38 G N 1.073 109.592 108.800 -0.469 0.000 3.086 38 G HA2 0.657 4.615 3.960 -0.002 0.000 0.282 38 G HA3 0.657 4.615 3.960 -0.002 0.000 0.282 38 G C -1.373 173.074 174.900 -0.755 0.000 1.343 38 G CA -0.818 43.461 45.100 -1.368 0.000 0.895 38 G HN 0.341 nan 8.290 nan 0.000 0.557 39 L N -0.118 120.690 121.223 -0.692 0.000 2.333 39 L HA 0.612 4.950 4.340 -0.002 0.000 0.269 39 L C -0.969 175.966 176.870 0.108 0.000 1.010 39 L CA -0.962 53.782 54.840 -0.160 0.000 0.818 39 L CB 2.051 44.042 42.059 -0.113 0.000 1.306 39 L HN 0.401 nan 8.230 nan 0.000 0.430 40 L N 2.311 123.677 121.223 0.238 0.000 2.272 40 L HA 0.685 5.024 4.340 -0.002 0.000 0.289 40 L C -0.145 176.851 176.870 0.211 0.000 1.032 40 L CA -0.161 54.867 54.840 0.313 0.000 0.810 40 L CB 1.293 43.576 42.059 0.374 0.000 1.205 40 L HN 0.646 nan 8.230 nan 0.000 0.422 41 A N 4.862 127.801 122.820 0.199 0.000 2.341 41 A HA 0.728 5.047 4.320 -0.002 0.000 0.326 41 A C 0.397 178.023 177.584 0.070 0.000 1.402 41 A CA 0.074 52.195 52.037 0.139 0.000 0.957 41 A CB 0.185 19.284 19.000 0.165 0.000 1.151 41 A HN 1.096 nan 8.150 nan 0.000 0.533 42 A N 2.920 125.737 122.820 -0.005 0.000 2.827 42 A HA 0.387 4.706 4.320 -0.002 0.000 0.300 42 A C 0.437 177.979 177.584 -0.070 0.000 1.237 42 A CA 0.118 52.087 52.037 -0.113 0.000 0.964 42 A CB -0.135 18.709 19.000 -0.260 0.000 1.143 42 A HN 0.722 nan 8.150 nan 0.000 0.554 43 D N -0.535 119.869 120.400 0.007 0.000 2.427 43 D HA 0.082 4.721 4.640 -0.002 0.000 0.224 43 D C -0.415 175.960 176.300 0.124 0.000 1.157 43 D CA -0.173 53.860 54.000 0.055 0.000 0.828 43 D CB -0.037 40.760 40.800 -0.004 0.000 0.974 43 D HN 0.298 nan 8.370 nan 0.000 0.498 44 E N 1.246 121.499 120.200 0.089 0.000 2.502 44 E HA 0.079 4.427 4.350 -0.002 0.000 0.261 44 E C 0.693 177.341 176.600 0.081 0.000 0.974 44 E CA 0.022 56.467 56.400 0.075 0.000 0.936 44 E CB 0.603 30.341 29.700 0.063 0.000 0.926 44 E HN 0.306 nan 8.360 nan 0.000 0.459 45 S N 2.462 118.211 115.700 0.082 0.000 2.606 45 S HA 0.096 4.564 4.470 -0.002 0.000 0.257 45 S C 1.349 175.874 174.600 -0.126 0.000 1.327 45 S CA -0.573 57.672 58.200 0.073 0.000 0.984 45 S CB 0.424 63.669 63.200 0.076 0.000 0.941 45 S HN 0.536 nan 8.310 nan 0.000 0.576 46 I N 1.218 121.696 120.570 -0.154 0.000 2.208 46 I HA -0.122 4.046 4.170 -0.002 0.000 0.245 46 I C 2.717 178.766 176.117 -0.113 0.000 1.097 46 I CA 1.661 62.871 61.300 -0.150 0.000 1.363 46 I CB -1.218 36.731 38.000 -0.084 0.000 1.051 46 I HN 0.921 nan 8.210 nan 0.000 0.413 47 G N -0.200 108.556 108.800 -0.073 0.000 2.421 47 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.216 47 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.216 47 G C 1.740 176.575 174.900 -0.107 0.000 1.171 47 G CA 0.873 45.931 45.100 -0.070 0.000 0.775 47 G HN 0.350 nan 8.290 nan 0.000 0.543 48 S N -0.280 115.357 115.700 -0.104 0.000 2.419 48 S HA -0.170 4.299 4.470 -0.002 0.000 0.235 48 S C 2.324 176.783 174.600 -0.234 0.000 1.019 48 S CA 1.171 59.298 58.200 -0.122 0.000 0.982 48 S CB -0.435 62.722 63.200 -0.071 0.000 0.789 48 S HN 0.532 nan 8.310 nan 0.000 0.490 49 C N 1.229 120.329 119.300 -0.333 0.000 2.419 49 C HA -0.028 4.430 4.460 -0.002 0.000 0.283 49 C C 2.730 177.227 174.990 -0.822 0.000 1.373 49 C CA 0.779 59.352 59.018 -0.741 0.000 1.781 49 C CB -1.644 25.663 27.740 -0.720 0.000 1.886 49 C HN 0.581 nan 8.230 nan 0.000 0.520 50 T N 0.413 114.754 114.554 -0.356 0.000 2.995 50 T HA -0.101 4.248 4.350 -0.002 0.000 0.269 50 T C 1.760 176.385 174.700 -0.125 0.000 1.091 50 T CA 1.063 63.070 62.100 -0.155 0.000 1.128 50 T CB -0.114 68.715 68.868 -0.064 0.000 0.891 50 T HN 0.636 nan 8.240 nan 0.000 0.492 51 K N 0.320 120.617 120.400 -0.172 0.000 2.314 51 K HA 0.150 4.468 4.320 -0.002 0.000 0.198 51 K C 2.287 178.816 176.600 -0.119 0.000 1.045 51 K CA 0.429 56.648 56.287 -0.114 0.000 0.988 51 K CB 0.166 32.606 32.500 -0.100 0.000 0.783 51 K HN 0.000 nan 8.250 nan 0.000 0.484 52 R N -0.052 120.306 120.500 -0.238 0.000 2.140 52 R HA 0.131 4.469 4.340 -0.002 0.000 0.213 52 R C 1.431 177.738 176.300 0.011 0.000 1.059 52 R CA 0.923 56.902 56.100 -0.201 0.000 1.000 52 R CB -0.092 29.931 30.300 -0.461 0.000 0.910 52 R HN 0.155 nan 8.270 nan 0.000 0.455 53 F N 0.355 120.219 119.950 -0.144 0.000 2.811 53 F HA 0.046 4.571 4.527 -0.002 0.000 0.301 53 F C 2.250 178.003 175.800 -0.077 0.000 1.151 53 F CA -0.201 57.733 58.000 -0.111 0.000 1.412 53 F CB 0.171 39.115 39.000 -0.092 0.000 1.113 53 F HN 0.184 nan 8.300 nan 0.000 0.579 54 Q N 1.923 121.784 119.800 0.102 0.000 1.965 54 Q HA -0.145 4.194 4.340 -0.002 0.000 0.200 54 Q C -0.722 175.293 176.000 0.025 0.000 0.981 54 Q CA 1.551 57.381 55.803 0.045 0.000 0.834 54 Q CB -1.105 27.641 28.738 0.013 0.000 0.900 54 Q HN 0.143 nan 8.270 nan 0.000 0.426 55 P HA -0.188 nan 4.420 nan 0.000 0.216 55 P C 1.166 178.464 177.300 -0.004 0.000 1.154 55 P CA 1.829 64.936 63.100 0.011 0.000 0.865 55 P CB -0.314 31.399 31.700 0.021 0.000 0.789 56 I N -5.640 114.928 120.570 -0.004 0.000 3.793 56 I HA 0.358 4.527 4.170 -0.002 0.000 0.315 56 I C 0.808 176.860 176.117 -0.109 0.000 1.275 56 I CA 0.214 61.475 61.300 -0.065 0.000 1.214 56 I CB -1.067 36.878 38.000 -0.090 0.000 1.018 56 I HN -0.058 nan 8.210 nan 0.000 0.439 57 G N 3.006 111.770 108.800 -0.060 0.000 2.372 57 G HA2 -0.257 3.701 3.960 -0.002 0.000 0.290 57 G HA3 -0.257 3.701 3.960 -0.002 0.000 0.290 57 G C -0.569 174.254 174.900 -0.128 0.000 0.965 57 G CA 0.538 45.598 45.100 -0.067 0.000 1.263 57 G HN 0.477 nan 8.290 nan 0.000 0.498 58 L N 0.525 121.658 121.223 -0.149 0.000 2.334 58 L HA 0.838 5.176 4.340 -0.002 0.000 0.273 58 L C 0.563 177.356 176.870 -0.129 0.000 1.013 58 L CA -0.664 53.991 54.840 -0.309 0.000 0.816 58 L CB 2.066 43.710 42.059 -0.691 0.000 1.278 58 L HN 0.253 nan 8.230 nan 0.000 0.431 59 S N 2.625 118.314 115.700 -0.018 0.000 2.510 59 S HA 0.144 4.613 4.470 -0.002 0.000 0.279 59 S C 0.195 174.957 174.600 0.270 0.000 1.284 59 S CA -0.269 58.029 58.200 0.162 0.000 1.059 59 S CB -0.337 62.981 63.200 0.196 0.000 0.901 59 S HN 0.683 nan 8.310 nan 0.000 0.491 60 N N 3.988 122.846 118.700 0.263 0.000 2.671 60 N HA 0.128 4.867 4.740 -0.002 0.000 0.274 60 N C -0.117 175.508 175.510 0.191 0.000 1.188 60 N CA -0.094 53.182 53.050 0.378 0.000 1.065 60 N CB 0.075 38.729 38.487 0.278 0.000 1.415 60 N HN 0.656 nan 8.380 nan 0.000 0.511 61 T N -1.410 113.228 114.554 0.141 0.000 2.942 61 T HA 0.268 4.617 4.350 -0.002 0.000 0.289 61 T C 0.926 175.666 174.700 0.068 0.000 1.044 61 T CA -0.847 61.244 62.100 -0.014 0.000 1.023 61 T CB 1.597 70.287 68.868 -0.297 0.000 1.123 61 T HN 0.378 nan 8.240 nan 0.000 0.512 62 E N -0.044 120.174 120.200 0.030 0.000 2.153 62 E HA -0.203 4.146 4.350 -0.002 0.000 0.194 62 E C 1.698 178.351 176.600 0.089 0.000 0.988 62 E CA 1.260 57.698 56.400 0.063 0.000 0.811 62 E CB 0.014 29.736 29.700 0.037 0.000 0.746 62 E HN 0.735 nan 8.360 nan 0.000 0.466 63 E N 0.161 120.385 120.200 0.040 0.000 2.072 63 E HA -0.167 4.181 4.350 -0.002 0.000 0.190 63 E C 1.620 178.344 176.600 0.206 0.000 0.982 63 E CA 1.671 58.118 56.400 0.078 0.000 0.803 63 E CB -0.292 29.415 29.700 0.011 0.000 0.755 63 E HN 0.526 nan 8.360 nan 0.000 0.453 64 H N -0.598 118.533 119.070 0.101 0.000 2.357 64 H HA 0.063 4.618 4.556 -0.001 0.000 0.301 64 H C 2.216 177.693 175.328 0.248 0.000 1.082 64 H CA 0.958 57.072 56.048 0.110 0.000 1.342 64 H CB 0.156 29.889 29.762 -0.049 0.000 1.389 64 H HN 0.040 nan 8.280 nan 0.000 0.511 65 R N 0.560 121.326 120.500 0.445 0.000 2.105 65 R HA -0.127 4.212 4.340 -0.002 0.000 0.239 65 R C 2.441 178.919 176.300 0.297 0.000 1.135 65 R CA 0.914 57.305 56.100 0.486 0.000 0.967 65 R CB -0.152 30.332 30.300 0.307 0.000 0.861 65 R HN 0.287 nan 8.270 nan 0.000 0.442 66 R N 1.099 121.731 120.500 0.221 0.000 2.081 66 R HA -0.165 4.174 4.340 -0.002 0.000 0.235 66 R C 2.094 178.472 176.300 0.129 0.000 1.131 66 R CA 1.644 57.853 56.100 0.182 0.000 0.960 66 R CB 0.027 30.448 30.300 0.203 0.000 0.856 66 R HN 0.330 nan 8.270 nan 0.000 0.436 67 Q N -0.869 119.031 119.800 0.168 0.000 2.119 67 Q HA -0.223 4.116 4.340 -0.002 0.000 0.201 67 Q C 1.885 177.791 176.000 -0.157 0.000 0.972 67 Q CA 1.553 57.412 55.803 0.093 0.000 0.847 67 Q CB -0.329 28.588 28.738 0.298 0.000 0.903 67 Q HN 0.396 nan 8.270 nan 0.000 0.433 68 Y N 1.769 121.966 120.300 -0.171 0.000 2.114 68 Y HA -0.264 4.284 4.550 -0.003 0.000 0.282 68 Y C 1.988 177.660 175.900 -0.381 0.000 1.165 68 Y CA 1.711 59.617 58.100 -0.323 0.000 1.148 68 Y CB -0.110 38.481 38.460 0.218 0.000 0.972 68 Y HN -0.118 nan 8.280 nan 0.000 0.504 69 R N 0.452 120.666 120.500 -0.476 0.000 2.057 69 R HA 0.048 4.386 4.340 -0.002 0.000 0.229 69 R C 2.700 178.640 176.300 -0.600 0.000 1.136 69 R CA 1.637 57.325 56.100 -0.686 0.000 0.952 69 R CB -1.357 28.533 30.300 -0.683 0.000 0.848 69 R HN 0.409 nan 8.270 nan 0.000 0.430 70 A N 1.027 123.617 122.820 -0.383 0.000 2.032 70 A HA -0.170 4.149 4.320 -0.002 0.000 0.221 70 A C 2.010 179.406 177.584 -0.315 0.000 1.165 70 A CA 1.444 53.357 52.037 -0.206 0.000 0.645 70 A CB -0.700 18.315 19.000 0.025 0.000 0.807 70 A HN 0.296 nan 8.150 nan 0.000 0.453 71 L N 0.007 120.954 121.223 -0.461 0.000 2.051 71 L HA -0.239 4.100 4.340 -0.002 0.000 0.214 71 L C 2.394 178.970 176.870 -0.490 0.000 1.076 71 L CA 3.045 57.548 54.840 -0.562 0.000 0.758 71 L CB -0.413 41.091 42.059 -0.926 0.000 0.890 71 L HN 0.653 nan 8.230 nan 0.000 0.433 72 M N -4.280 114.939 119.600 -0.636 0.000 2.571 72 M HA 0.153 4.631 4.480 -0.002 0.000 0.259 72 M C 1.804 177.640 176.300 -0.772 0.000 1.205 72 M CA 0.460 55.260 55.300 -0.834 0.000 1.138 72 M CB -0.314 31.376 32.600 -1.518 0.000 1.329 72 M HN 0.145 nan 8.290 nan 0.000 0.503 73 L N 1.736 122.581 121.223 -0.629 0.000 2.201 73 L HA -0.003 4.335 4.340 -0.002 0.000 0.212 73 L C 2.144 178.869 176.870 -0.242 0.000 1.105 73 L CA 1.708 56.228 54.840 -0.532 0.000 0.775 73 L CB -0.607 41.273 42.059 -0.299 0.000 0.913 73 L HN 0.384 nan 8.230 nan 0.000 0.440 74 E N -0.647 119.464 120.200 -0.148 0.000 2.452 74 E HA 0.199 4.548 4.350 -0.002 0.000 0.197 74 E C 0.887 177.528 176.600 0.068 0.000 1.022 74 E CA 0.199 56.641 56.400 0.069 0.000 0.890 74 E CB 0.138 29.821 29.700 -0.028 0.000 0.918 74 E HN 0.353 nan 8.360 nan 0.000 0.496 75 A N 2.552 125.336 122.820 -0.060 0.000 2.524 75 A HA -0.062 4.256 4.320 -0.002 0.000 0.271 75 A C 0.178 177.901 177.584 0.231 0.000 1.097 75 A CA 0.189 52.275 52.037 0.081 0.000 0.791 75 A CB -0.281 18.802 19.000 0.138 0.000 1.028 75 A HN 0.036 nan 8.150 nan 0.000 0.518 76 E N 2.190 122.524 120.200 0.223 0.000 2.452 76 E HA 0.362 4.710 4.350 -0.002 0.000 0.261 76 E C 1.395 178.142 176.600 0.245 0.000 0.987 76 E CA 1.544 58.088 56.400 0.241 0.000 0.926 76 E CB 0.181 29.978 29.700 0.162 0.000 0.934 76 E HN 1.462 nan 8.360 nan 0.000 0.452 77 G N 3.718 112.645 108.800 0.212 0.000 2.199 77 G HA2 -0.358 3.601 3.960 -0.002 0.000 0.254 77 G HA3 -0.358 3.601 3.960 -0.002 0.000 0.254 77 G C 0.677 175.610 174.900 0.055 0.000 0.982 77 G CA 0.444 45.598 45.100 0.089 0.000 0.632 77 G HN 0.690 nan 8.290 nan 0.000 0.529 78 F N 2.366 122.348 119.950 0.055 0.000 2.365 78 F HA 0.124 4.650 4.527 -0.002 0.000 0.300 78 F C 2.053 177.865 175.800 0.020 0.000 1.090 78 F CA 1.484 59.546 58.000 0.104 0.000 1.408 78 F CB -0.251 38.946 39.000 0.329 0.000 1.060 78 F HN 0.292 nan 8.300 nan 0.000 0.534 79 E N 1.345 121.001 120.200 -0.906 0.000 2.515 79 E HA -0.241 4.108 4.350 -0.002 0.000 0.201 79 E C 1.679 178.008 176.600 -0.451 0.000 1.071 79 E CA 0.831 56.736 56.400 -0.825 0.000 0.880 79 E CB -0.841 28.487 29.700 -0.621 0.000 0.828 79 E HN 0.781 nan 8.360 nan 0.000 0.540 80 Q N -0.469 119.034 119.800 -0.494 0.000 2.331 80 Q HA -0.072 4.267 4.340 -0.002 0.000 0.203 80 Q C 0.517 176.254 176.000 -0.439 0.000 0.944 80 Q CA 0.794 56.279 55.803 -0.530 0.000 0.892 80 Q CB 0.157 28.424 28.738 -0.784 0.000 0.983 80 Q HN 0.352 nan 8.270 nan 0.000 0.482 81 Y N -1.164 119.110 120.300 -0.043 0.000 2.467 81 Y HA 0.292 4.841 4.550 -0.002 0.000 0.259 81 Y C 0.307 176.259 175.900 0.087 0.000 1.084 81 Y CA -0.644 57.485 58.100 0.048 0.000 1.275 81 Y CB 1.022 39.511 38.460 0.049 0.000 1.208 81 Y HN -0.064 nan 8.280 nan 0.000 0.511 82 I N 1.220 121.842 120.570 0.086 0.000 2.362 82 I HA 0.194 4.363 4.170 -0.002 0.000 0.289 82 I C 1.019 177.076 176.117 -0.101 0.000 0.994 82 I CA -0.296 61.039 61.300 0.059 0.000 1.158 82 I CB 1.498 39.630 38.000 0.220 0.000 1.315 82 I HN 0.077 nan 8.210 nan 0.000 0.451 83 S N 3.493 119.144 115.700 -0.082 0.000 2.503 83 S HA 0.345 4.814 4.470 -0.002 0.000 0.215 83 S C 0.731 175.296 174.600 -0.059 0.000 1.003 83 S CA 0.030 58.164 58.200 -0.109 0.000 0.910 83 S CB 0.673 63.786 63.200 -0.144 0.000 0.790 83 S HN 0.760 nan 8.310 nan 0.000 0.514 84 G N 0.091 108.892 108.800 0.001 0.000 2.720 84 G HA2 0.564 4.522 3.960 -0.002 0.000 0.295 84 G HA3 0.564 4.522 3.960 -0.002 0.000 0.295 84 G C -1.954 173.110 174.900 0.274 0.000 1.437 84 G CA -0.578 44.614 45.100 0.153 0.000 0.886 84 G HN 0.236 nan 8.290 nan 0.000 0.509 85 V N 1.700 121.840 119.914 0.376 0.000 2.531 85 V HA 0.426 4.544 4.120 -0.002 0.000 0.301 85 V C -0.172 176.031 176.094 0.182 0.000 1.034 85 V CA -0.610 61.851 62.300 0.268 0.000 0.865 85 V CB 1.708 33.645 31.823 0.191 0.000 0.995 85 V HN 0.670 nan 8.190 nan 0.000 0.424 86 I N 6.042 126.705 120.570 0.156 0.000 2.301 86 I HA 0.332 4.501 4.170 -0.002 0.000 0.292 86 I C -0.227 175.850 176.117 -0.068 0.000 1.046 86 I CA -0.012 61.292 61.300 0.007 0.000 1.282 86 I CB 0.601 38.664 38.000 0.105 0.000 1.409 86 I HN 0.361 nan 8.210 nan 0.000 0.484 87 L N 5.482 126.612 121.223 -0.154 0.000 2.375 87 L HA 0.422 4.761 4.340 -0.002 0.000 0.268 87 L C 0.493 177.291 176.870 -0.119 0.000 1.058 87 L CA -0.747 54.015 54.840 -0.131 0.000 0.803 87 L CB 0.978 42.959 42.059 -0.129 0.000 1.212 87 L HN 0.548 nan 8.230 nan 0.000 0.451 88 H N 0.787 119.772 119.070 -0.141 0.000 2.505 88 H HA 0.004 4.559 4.556 -0.002 0.000 0.355 88 H C 0.082 175.356 175.328 -0.090 0.000 1.179 88 H CA -0.054 55.928 56.048 -0.109 0.000 1.343 88 H CB 1.654 31.374 29.762 -0.071 0.000 1.501 88 H HN 0.791 nan 8.280 nan 0.000 0.569 89 D N 1.541 121.696 120.400 -0.408 0.000 2.116 89 D HA -0.231 4.407 4.640 -0.002 0.000 0.193 89 D C 1.908 178.339 176.300 0.219 0.000 0.998 89 D CA 2.092 56.064 54.000 -0.047 0.000 0.836 89 D CB -0.042 40.715 40.800 -0.073 0.000 0.951 89 D HN 0.774 nan 8.370 nan 0.000 0.449 90 E N -1.183 119.288 120.200 0.452 0.000 2.110 90 E HA -0.165 4.184 4.350 -0.002 0.000 0.193 90 E C 1.572 178.285 176.600 0.187 0.000 0.988 90 E CA 1.505 58.056 56.400 0.252 0.000 0.804 90 E CB -0.060 29.734 29.700 0.158 0.000 0.745 90 E HN 0.277 nan 8.360 nan 0.000 0.458 91 T N 0.227 114.889 114.554 0.179 0.000 2.995 91 T HA -0.050 4.299 4.350 -0.002 0.000 0.269 91 T C 1.770 176.603 174.700 0.222 0.000 1.091 91 T CA 0.798 62.988 62.100 0.150 0.000 1.128 91 T CB 0.100 68.953 68.868 -0.024 0.000 0.891 91 T HN 0.036 nan 8.240 nan 0.000 0.492 92 V N 1.280 121.288 119.914 0.156 0.000 2.626 92 V HA -0.024 4.094 4.120 -0.002 0.000 0.252 92 V C 2.626 178.813 176.094 0.155 0.000 1.067 92 V CA 1.847 64.236 62.300 0.149 0.000 1.081 92 V CB -0.832 31.072 31.823 0.135 0.000 0.686 92 V HN 0.591 nan 8.190 nan 0.000 0.468 93 G N -1.396 107.492 108.800 0.147 0.000 2.744 93 G HA2 0.036 3.994 3.960 -0.002 0.000 0.211 93 G HA3 0.036 3.994 3.960 -0.002 0.000 0.211 93 G C 0.676 175.622 174.900 0.078 0.000 1.146 93 G CA -0.250 44.909 45.100 0.100 0.000 0.787 93 G HN 0.495 nan 8.290 nan 0.000 0.534 94 Q N 0.315 120.198 119.800 0.137 0.000 2.368 94 Q HA 0.394 4.733 4.340 -0.002 0.000 0.237 94 Q C -0.428 175.470 176.000 -0.171 0.000 0.987 94 Q CA 0.267 56.120 55.803 0.082 0.000 0.896 94 Q CB 1.074 29.973 28.738 0.267 0.000 1.241 94 Q HN 0.123 nan 8.270 nan 0.000 0.485 95 K N 0.228 120.435 120.400 -0.322 0.000 2.166 95 K HA 0.641 4.960 4.320 -0.002 0.000 0.245 95 K C -0.808 175.290 176.600 -0.836 0.000 0.967 95 K CA -0.635 55.338 56.287 -0.524 0.000 0.863 95 K CB 1.680 34.022 32.500 -0.264 0.000 1.107 95 K HN 0.628 nan 8.250 nan 0.000 0.436 96 A N 0.680 122.968 122.820 -0.887 0.000 2.252 96 A HA 0.225 4.543 4.320 -0.002 0.000 0.305 96 A C 0.964 178.310 177.584 -0.397 0.000 1.097 96 A CA -0.383 51.180 52.037 -0.790 0.000 0.849 96 A CB 0.623 19.040 19.000 -0.971 0.000 1.142 96 A HN 0.744 nan 8.150 nan 0.000 0.499 97 S N 0.297 115.828 115.700 -0.283 0.000 2.423 97 S HA -0.237 4.232 4.470 -0.002 0.000 0.238 97 S C 1.450 175.981 174.600 -0.115 0.000 1.028 97 S CA 2.126 60.236 58.200 -0.150 0.000 1.000 97 S CB -0.652 62.492 63.200 -0.095 0.000 0.797 97 S HN 0.925 nan 8.310 nan 0.000 0.487 98 N N 0.370 118.992 118.700 -0.130 0.000 2.461 98 N HA 0.236 4.975 4.740 -0.002 0.000 0.188 98 N C 1.093 176.570 175.510 -0.056 0.000 1.134 98 N CA 0.826 53.846 53.050 -0.051 0.000 0.878 98 N CB -0.165 38.337 38.487 0.025 0.000 0.972 98 N HN 0.331 nan 8.380 nan 0.000 0.456 99 G N -1.068 107.669 108.800 -0.105 0.000 2.241 99 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.244 99 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.244 99 G C -0.141 174.702 174.900 -0.096 0.000 0.998 99 G CA 0.090 45.136 45.100 -0.090 0.000 0.621 99 G HN 0.478 nan 8.290 nan 0.000 0.519 100 Q N 1.616 121.362 119.800 -0.089 0.000 2.299 100 Q HA 0.497 4.836 4.340 -0.002 0.000 0.246 100 Q C 0.920 176.828 176.000 -0.154 0.000 0.935 100 Q CA 0.305 56.072 55.803 -0.059 0.000 0.887 100 Q CB 0.922 29.685 28.738 0.042 0.000 1.223 100 Q HN 0.527 nan 8.270 nan 0.000 0.439 101 T N -1.474 113.018 114.554 -0.103 0.000 2.898 101 T HA 0.086 4.435 4.350 -0.002 0.000 0.301 101 T C 0.820 175.474 174.700 -0.075 0.000 1.049 101 T CA -0.415 61.602 62.100 -0.139 0.000 1.095 101 T CB 0.293 69.146 68.868 -0.024 0.000 0.976 101 T HN 0.390 nan 8.240 nan 0.000 0.539 102 F N 2.043 122.018 119.950 0.042 0.000 2.120 102 F HA 0.075 4.601 4.527 -0.001 0.000 0.300 102 F C -0.495 175.382 175.800 0.128 0.000 1.095 102 F CA 0.921 58.976 58.000 0.091 0.000 1.249 102 F CB -2.105 36.913 39.000 0.031 0.000 0.995 102 F HN 0.506 nan 8.300 nan 0.000 0.480 103 P HA -0.160 nan 4.420 nan 0.000 0.216 103 P C 1.274 178.644 177.300 0.116 0.000 1.153 103 P CA 1.840 65.023 63.100 0.138 0.000 0.848 103 P CB -0.054 31.692 31.700 0.077 0.000 0.787 104 E N -1.833 118.430 120.200 0.105 0.000 2.072 104 E HA -0.219 4.130 4.350 -0.002 0.000 0.191 104 E C 2.023 178.696 176.600 0.122 0.000 0.985 104 E CA 0.890 57.337 56.400 0.080 0.000 0.801 104 E CB -0.737 28.996 29.700 0.055 0.000 0.750 104 E HN 0.275 nan 8.360 nan 0.000 0.452 105 Y N 1.750 122.076 120.300 0.043 0.000 2.128 105 Y HA -0.226 4.324 4.550 -0.001 0.000 0.284 105 Y C 1.932 177.903 175.900 0.118 0.000 1.154 105 Y CA 1.478 59.620 58.100 0.070 0.000 1.149 105 Y CB -0.239 38.270 38.460 0.081 0.000 0.976 105 Y HN -0.062 nan 8.280 nan 0.000 0.505 106 L N -1.031 120.295 121.223 0.172 0.000 2.046 106 L HA -0.240 4.099 4.340 -0.002 0.000 0.208 106 L C 2.328 179.203 176.870 0.008 0.000 1.077 106 L CA 1.846 56.744 54.840 0.096 0.000 0.747 106 L CB -1.054 41.130 42.059 0.208 0.000 0.896 106 L HN 0.206 nan 8.230 nan 0.000 0.432 107 T N 0.146 114.714 114.554 0.023 0.000 2.684 107 T HA -0.210 4.139 4.350 -0.002 0.000 0.267 107 T C 1.978 176.657 174.700 -0.037 0.000 1.036 107 T CA 1.437 63.535 62.100 -0.004 0.000 1.148 107 T CB -0.319 68.549 68.868 0.001 0.000 0.863 107 T HN 0.453 nan 8.240 nan 0.000 0.436 108 A N 1.009 123.799 122.820 -0.050 0.000 2.070 108 A HA -0.031 4.288 4.320 -0.002 0.000 0.220 108 A C 2.211 179.736 177.584 -0.099 0.000 1.159 108 A CA 1.230 53.229 52.037 -0.064 0.000 0.656 108 A CB -0.416 18.551 19.000 -0.055 0.000 0.800 108 A HN 0.354 nan 8.150 nan 0.000 0.453 109 R N -1.731 118.682 120.500 -0.145 0.000 2.359 109 R HA 0.246 4.585 4.340 -0.002 0.000 0.231 109 R C 1.223 177.447 176.300 -0.128 0.000 0.913 109 R CA 0.657 56.664 56.100 -0.154 0.000 1.075 109 R CB -0.025 30.145 30.300 -0.218 0.000 1.087 109 R HN 0.641 nan 8.270 nan 0.000 0.515 110 G N 0.105 108.849 108.800 -0.094 0.000 2.179 110 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.260 110 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.260 110 G C 0.036 174.888 174.900 -0.081 0.000 0.977 110 G CA 0.212 45.261 45.100 -0.086 0.000 0.641 110 G HN 0.157 nan 8.290 nan 0.000 0.533 111 V N 2.005 121.878 119.914 -0.069 0.000 2.406 111 V HA 0.462 4.580 4.120 -0.002 0.000 0.272 111 V C 1.130 177.258 176.094 0.056 0.000 1.043 111 V CA -0.690 61.595 62.300 -0.024 0.000 0.915 111 V CB 1.578 33.403 31.823 0.003 0.000 0.988 111 V HN 0.301 nan 8.190 nan 0.000 0.466 112 V N 8.456 128.422 119.914 0.086 0.000 2.585 112 V HA 0.140 4.258 4.120 -0.002 0.000 0.296 112 V C -2.089 174.151 176.094 0.242 0.000 1.035 112 V CA -1.058 61.340 62.300 0.164 0.000 1.084 112 V CB 0.709 32.660 31.823 0.213 0.000 0.953 112 V HN 0.772 nan 8.190 nan 0.000 0.483 113 P HA 0.420 nan 4.420 nan 0.000 0.287 113 P C 0.020 177.122 177.300 -0.331 0.000 1.281 113 P CA 0.157 63.243 63.100 -0.023 0.000 0.781 113 P CB 1.227 32.917 31.700 -0.017 0.000 0.903 114 G N 2.197 110.601 108.800 -0.659 0.000 2.537 114 G HA2 0.698 4.657 3.960 -0.002 0.000 0.308 114 G HA3 0.698 4.657 3.960 -0.002 0.000 0.308 114 G C -1.674 172.800 174.900 -0.709 0.000 1.237 114 G CA -0.566 43.686 45.100 -1.413 0.000 0.968 114 G HN 0.493 nan 8.290 nan 0.000 0.481 115 I N -0.317 119.870 120.570 -0.638 0.000 2.607 115 I HA 0.432 4.601 4.170 -0.002 0.000 0.290 115 I C -0.517 175.375 176.117 -0.375 0.000 1.129 115 I CA -1.391 59.590 61.300 -0.531 0.000 1.042 115 I CB 2.136 39.628 38.000 -0.847 0.000 1.242 115 I HN 0.326 nan 8.210 nan 0.000 0.421 116 K N 5.375 125.586 120.400 -0.314 0.000 2.315 116 K HA 0.213 4.531 4.320 -0.002 0.000 0.291 116 K C 0.402 176.863 176.600 -0.232 0.000 1.074 116 K CA 0.485 56.651 56.287 -0.202 0.000 0.936 116 K CB 0.575 32.963 32.500 -0.187 0.000 1.049 116 K HN 0.838 nan 8.250 nan 0.000 0.471 117 T N -0.242 114.270 114.554 -0.070 0.000 3.081 117 T HA -0.027 4.321 4.350 -0.002 0.000 0.250 117 T C 0.410 175.110 174.700 0.001 0.000 1.100 117 T CA -0.074 62.043 62.100 0.028 0.000 1.038 117 T CB -0.237 68.786 68.868 0.258 0.000 0.962 117 T HN 0.661 nan 8.240 nan 0.000 0.516 118 D N 0.983 121.195 120.400 -0.313 0.000 2.358 118 D HA 0.209 4.847 4.640 -0.002 0.000 0.244 118 D C 0.605 176.589 176.300 -0.528 0.000 1.163 118 D CA -0.698 52.746 54.000 -0.926 0.000 0.945 118 D CB 0.467 40.248 40.800 -1.699 0.000 1.152 118 D HN -0.098 nan 8.370 nan 0.000 0.451 119 M N 1.088 120.386 119.600 -0.504 0.000 2.866 119 M HA 0.343 4.822 4.480 -0.002 0.000 0.319 119 M C 0.548 176.719 176.300 -0.215 0.000 1.244 119 M CA -0.108 55.042 55.300 -0.250 0.000 0.974 119 M CB -0.450 32.076 32.600 -0.123 0.000 1.291 119 M HN 0.813 nan 8.290 nan 0.000 0.513 120 G N 1.067 109.702 108.800 -0.275 0.000 2.758 120 G HA2 -0.174 3.784 3.960 -0.002 0.000 0.686 120 G HA3 -0.174 3.784 3.960 -0.002 0.000 0.686 120 G C -0.754 174.054 174.900 -0.153 0.000 1.389 120 G CA -1.060 43.929 45.100 -0.184 0.000 0.845 120 G HN 0.421 nan 8.290 nan 0.000 0.572 121 L N -0.516 120.646 121.223 -0.103 0.000 2.371 121 L HA 0.586 4.925 4.340 -0.002 0.000 0.272 121 L C 0.777 177.627 176.870 -0.033 0.000 1.124 121 L CA -0.695 54.107 54.840 -0.063 0.000 0.816 121 L CB 1.112 43.141 42.059 -0.049 0.000 1.129 121 L HN 0.741 nan 8.230 nan 0.000 0.448 122 C N 1.774 121.068 119.300 -0.010 0.000 3.080 122 C HA 0.485 4.944 4.460 -0.002 0.000 0.307 122 C C -2.486 172.507 174.990 0.004 0.000 1.311 122 C CA -1.359 57.660 59.018 0.001 0.000 1.533 122 C CB 2.414 30.164 27.740 0.016 0.000 1.970 122 C HN 0.491 nan 8.230 nan 0.000 0.467 123 P HA 0.092 nan 4.420 nan 0.000 0.268 123 P C 0.521 177.811 177.300 -0.017 0.000 1.204 123 P CA -0.047 63.048 63.100 -0.008 0.000 0.768 123 P CB 0.394 32.088 31.700 -0.010 0.000 0.842 124 L N 5.808 127.018 121.223 -0.023 0.000 2.131 124 L HA -0.078 4.261 4.340 -0.002 0.000 0.210 124 L C 1.171 177.974 176.870 -0.112 0.000 1.092 124 L CA 1.438 56.243 54.840 -0.058 0.000 0.759 124 L CB -0.980 41.058 42.059 -0.036 0.000 0.903 124 L HN 0.365 nan 8.230 nan 0.000 0.435 125 L N -0.952 120.228 121.223 -0.071 0.000 4.232 125 L HA -0.299 4.040 4.340 -0.002 0.000 0.415 125 L C -0.112 176.707 176.870 -0.085 0.000 1.168 125 L CA 0.563 55.361 54.840 -0.071 0.000 0.966 125 L CB -1.915 40.099 42.059 -0.075 0.000 2.052 125 L HN 0.502 nan 8.230 nan 0.000 0.887 126 E N -1.639 118.511 120.200 -0.084 0.000 2.430 126 E HA 0.585 4.933 4.350 -0.002 0.000 0.279 126 E C 0.566 177.146 176.600 -0.032 0.000 1.003 126 E CA -0.310 56.048 56.400 -0.071 0.000 0.801 126 E CB 2.066 31.696 29.700 -0.117 0.000 1.313 126 E HN 0.089 nan 8.360 nan 0.000 0.459 127 G N 0.867 109.661 108.800 -0.009 0.000 2.527 127 G HA2 -0.131 3.828 3.960 -0.002 0.000 0.268 127 G HA3 -0.131 3.828 3.960 -0.002 0.000 0.268 127 G C -0.265 174.643 174.900 0.014 0.000 1.175 127 G CA -0.179 44.930 45.100 0.014 0.000 0.962 127 G HN 0.855 nan 8.290 nan 0.000 0.560 128 A N -0.253 122.580 122.820 0.023 0.000 2.303 128 A HA 0.716 5.034 4.320 -0.002 0.000 0.317 128 A C 0.326 177.921 177.584 0.017 0.000 1.149 128 A CA 0.874 52.924 52.037 0.021 0.000 0.822 128 A CB 1.253 20.270 19.000 0.029 0.000 1.131 128 A HN 1.327 nan 8.150 nan 0.000 0.493 129 E N 0.359 120.568 120.200 0.014 0.000 2.442 129 E HA 0.357 4.705 4.350 -0.002 0.000 0.262 129 E C 1.303 177.915 176.600 0.019 0.000 1.004 129 E CA 1.812 58.219 56.400 0.013 0.000 0.928 129 E CB 0.192 29.899 29.700 0.012 0.000 0.937 129 E HN 1.651 nan 8.360 nan 0.000 0.446 130 G N 3.456 112.266 108.800 0.016 0.000 2.241 130 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.244 130 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.244 130 G C 0.015 174.928 174.900 0.022 0.000 0.998 130 G CA 0.285 45.398 45.100 0.021 0.000 0.621 130 G HN 0.551 nan 8.290 nan 0.000 0.519 131 E N 0.694 120.906 120.200 0.020 0.000 2.373 131 E HA 0.550 4.899 4.350 -0.002 0.000 0.263 131 E C 0.221 176.823 176.600 0.004 0.000 1.073 131 E CA 0.167 56.578 56.400 0.019 0.000 0.894 131 E CB 0.521 30.239 29.700 0.031 0.000 1.008 131 E HN 0.562 nan 8.360 nan 0.000 0.420 132 Q N 0.992 120.786 119.800 -0.010 0.000 2.421 132 Q HA 0.443 4.782 4.340 -0.002 0.000 0.280 132 Q C -0.940 175.063 176.000 0.005 0.000 1.085 132 Q CA -0.857 54.942 55.803 -0.007 0.000 0.807 132 Q CB 1.998 30.728 28.738 -0.014 0.000 1.405 132 Q HN 0.428 nan 8.270 nan 0.000 0.419 133 M N -1.383 118.253 119.600 0.059 0.000 2.849 133 M HA 0.762 5.241 4.480 -0.002 0.000 0.299 133 M C -0.624 175.739 176.300 0.104 0.000 1.223 133 M CA -0.400 54.996 55.300 0.160 0.000 0.856 133 M CB 1.492 34.306 32.600 0.357 0.000 1.680 133 M HN 0.283 nan 8.290 nan 0.000 0.506 134 T N 0.207 114.854 114.554 0.155 0.000 2.848 134 T HA 0.489 4.838 4.350 -0.002 0.000 0.285 134 T C -0.807 173.987 174.700 0.157 0.000 0.995 134 T CA -0.761 61.369 62.100 0.051 0.000 0.970 134 T CB 1.269 70.107 68.868 -0.049 0.000 0.976 134 T HN 0.643 nan 8.240 nan 0.000 0.441 135 E N 0.514 120.729 120.200 0.024 0.000 2.254 135 E HA 0.622 4.971 4.350 -0.002 0.000 0.261 135 E C 0.827 177.454 176.600 0.046 0.000 1.051 135 E CA -0.652 55.814 56.400 0.111 0.000 0.902 135 E CB 1.288 31.027 29.700 0.066 0.000 1.168 135 E HN 0.908 nan 8.360 nan 0.000 0.423 136 G N 0.056 109.008 108.800 0.255 0.000 2.370 136 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.174 136 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.174 136 G C 0.669 175.939 174.900 0.617 0.000 1.002 136 G CA -0.322 44.977 45.100 0.332 0.000 0.730 136 G HN 0.394 nan 8.290 nan 0.000 0.497 137 L N 0.775 122.309 121.223 0.518 0.000 2.395 137 L HA 0.208 4.546 4.340 -0.002 0.000 0.218 137 L C 0.449 177.475 176.870 0.260 0.000 1.130 137 L CA 0.314 55.351 54.840 0.327 0.000 0.826 137 L CB -0.188 41.937 42.059 0.110 0.000 0.941 137 L HN 0.068 nan 8.230 nan 0.000 0.451 138 D N 0.890 121.421 120.400 0.219 0.000 2.351 138 D HA 0.237 4.875 4.640 -0.002 0.000 0.251 138 D C 1.138 177.531 176.300 0.156 0.000 1.137 138 D CA 0.929 55.022 54.000 0.154 0.000 0.879 138 D CB 1.265 42.134 40.800 0.115 0.000 1.181 138 D HN 0.223 nan 8.370 nan 0.000 0.448 139 G N 2.247 111.123 108.800 0.127 0.000 2.203 139 G HA2 -0.405 3.554 3.960 -0.002 0.000 0.263 139 G HA3 -0.405 3.554 3.960 -0.002 0.000 0.263 139 G C 0.867 175.838 174.900 0.119 0.000 1.012 139 G CA 0.828 45.986 45.100 0.096 0.000 0.749 139 G HN 0.592 nan 8.290 nan 0.000 0.512 140 Y N 0.439 120.788 120.300 0.082 0.000 2.089 140 Y HA -0.065 4.484 4.550 -0.002 0.000 0.282 140 Y C 2.789 178.734 175.900 0.075 0.000 1.139 140 Y CA 2.531 60.699 58.100 0.113 0.000 1.123 140 Y CB -0.437 38.104 38.460 0.135 0.000 0.980 140 Y HN 0.180 nan 8.280 nan 0.000 0.493 141 V N 1.058 121.150 119.914 0.298 0.000 2.324 141 V HA -0.387 3.732 4.120 -0.002 0.000 0.250 141 V C 2.428 178.543 176.094 0.035 0.000 1.060 141 V CA 2.453 64.858 62.300 0.175 0.000 1.042 141 V CB -0.791 31.107 31.823 0.124 0.000 0.650 141 V HN 0.404 nan 8.190 nan 0.000 0.450 142 K N -0.163 120.244 120.400 0.012 0.000 2.057 142 K HA -0.187 4.131 4.320 -0.002 0.000 0.207 142 K C 2.377 178.908 176.600 -0.115 0.000 1.049 142 K CA 1.477 57.742 56.287 -0.036 0.000 0.931 142 K CB -0.097 32.389 32.500 -0.023 0.000 0.714 142 K HN 0.398 nan 8.250 nan 0.000 0.440 143 R N -0.210 120.188 120.500 -0.169 0.000 2.073 143 R HA -0.015 4.324 4.340 -0.002 0.000 0.229 143 R C 2.445 178.536 176.300 -0.349 0.000 1.120 143 R CA 1.018 56.927 56.100 -0.319 0.000 0.967 143 R CB -0.312 29.830 30.300 -0.264 0.000 0.862 143 R HN 0.216 nan 8.270 nan 0.000 0.436 144 A N 1.030 123.729 122.820 -0.202 0.000 1.902 144 A HA -0.147 4.172 4.320 -0.002 0.000 0.217 144 A C 2.239 179.853 177.584 0.050 0.000 1.181 144 A CA 1.753 53.785 52.037 -0.009 0.000 0.623 144 A CB -0.449 18.536 19.000 -0.024 0.000 0.818 144 A HN 0.220 nan 8.150 nan 0.000 0.443 145 S N -0.078 115.619 115.700 -0.006 0.000 2.399 145 S HA -0.013 4.455 4.470 -0.002 0.000 0.231 145 S C 2.233 176.867 174.600 0.058 0.000 1.022 145 S CA 1.095 59.313 58.200 0.029 0.000 0.983 145 S CB -0.405 62.799 63.200 0.006 0.000 0.803 145 S HN 0.788 nan 8.310 nan 0.000 0.480 146 A N 0.798 123.578 122.820 -0.068 0.000 1.873 146 A HA -0.049 4.269 4.320 -0.002 0.000 0.215 146 A C 1.870 179.417 177.584 -0.062 0.000 1.186 146 A CA 1.253 53.221 52.037 -0.116 0.000 0.616 146 A CB -0.974 17.863 19.000 -0.273 0.000 0.823 146 A HN 0.483 nan 8.150 nan 0.000 0.442 147 Y N -1.613 118.688 120.300 0.002 0.000 2.207 147 Y HA -0.253 4.295 4.550 -0.003 0.000 0.287 147 Y C 2.300 178.202 175.900 0.005 0.000 1.156 147 Y CA 1.214 59.303 58.100 -0.017 0.000 1.182 147 Y CB -1.152 37.278 38.460 -0.051 0.000 0.979 147 Y HN 0.520 nan 8.280 nan 0.000 0.521 148 Y N 1.124 121.474 120.300 0.085 0.000 2.097 148 Y HA -0.296 4.253 4.550 -0.002 0.000 0.282 148 Y C 2.254 178.172 175.900 0.030 0.000 1.152 148 Y CA 1.954 60.067 58.100 0.022 0.000 1.136 148 Y CB -0.368 38.074 38.460 -0.030 0.000 0.975 148 Y HN -0.005 nan 8.280 nan 0.000 0.498 149 K N 0.100 120.587 120.400 0.144 0.000 2.152 149 K HA -0.197 4.122 4.320 -0.002 0.000 0.206 149 K C 1.725 178.315 176.600 -0.017 0.000 1.048 149 K CA 1.841 58.165 56.287 0.062 0.000 0.933 149 K CB -0.184 32.368 32.500 0.086 0.000 0.721 149 K HN 0.349 nan 8.250 nan 0.000 0.447 150 K N -0.627 119.775 120.400 0.003 0.000 2.525 150 K HA 0.010 4.329 4.320 -0.002 0.000 0.192 150 K C 0.917 177.501 176.600 -0.027 0.000 1.029 150 K CA 0.589 56.881 56.287 0.008 0.000 1.029 150 K CB 0.544 33.080 32.500 0.060 0.000 0.814 150 K HN 0.399 nan 8.250 nan 0.000 0.503 151 G N 0.775 109.509 108.800 -0.109 0.000 2.184 151 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.206 151 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.206 151 G C 0.244 175.055 174.900 -0.148 0.000 0.995 151 G CA -0.491 44.523 45.100 -0.143 0.000 0.651 151 G HN 0.292 nan 8.290 nan 0.000 0.511 152 C N 1.326 120.554 119.300 -0.120 0.000 2.637 152 C HA 0.628 5.087 4.460 -0.002 0.000 0.418 152 C C 1.559 176.485 174.990 -0.107 0.000 1.319 152 C CA -0.095 58.849 59.018 -0.123 0.000 1.949 152 C CB 0.921 28.594 27.740 -0.111 0.000 2.639 152 C HN 0.452 nan 8.230 nan 0.000 0.594 153 R N 0.949 121.418 120.500 -0.051 0.000 2.509 153 R HA 0.241 4.580 4.340 -0.002 0.000 0.297 153 R C -0.417 176.001 176.300 0.197 0.000 0.951 153 R CA 0.208 56.354 56.100 0.078 0.000 1.103 153 R CB 0.233 30.588 30.300 0.092 0.000 1.283 153 R HN 0.817 nan 8.270 nan 0.000 0.534 154 F N -0.939 119.019 119.950 0.012 0.000 2.668 154 F HA 0.642 5.168 4.527 -0.002 0.000 0.309 154 F C -0.678 175.142 175.800 0.032 0.000 1.117 154 F CA -1.781 56.229 58.000 0.017 0.000 0.951 154 F CB 0.914 39.915 39.000 0.002 0.000 1.323 154 F HN -0.070 nan 8.300 nan 0.000 0.451 155 C N 0.985 120.413 119.300 0.213 0.000 3.108 155 C HA 0.906 5.364 4.460 -0.002 0.000 0.321 155 C C -1.225 173.981 174.990 0.360 0.000 1.357 155 C CA -0.904 58.199 59.018 0.141 0.000 1.562 155 C CB 1.928 29.810 27.740 0.238 0.000 2.003 155 C HN 1.215 nan 8.230 nan 0.000 0.460 156 K N 0.503 121.068 120.400 0.275 0.000 2.498 156 K HA 0.505 4.824 4.320 -0.002 0.000 0.254 156 K C -2.261 174.416 176.600 0.127 0.000 0.933 156 K CA -0.116 56.324 56.287 0.255 0.000 0.806 156 K CB 2.274 34.876 32.500 0.169 0.000 1.301 156 K HN 0.949 nan 8.250 nan 0.000 0.432 157 W N 5.506 126.614 121.300 -0.321 0.000 2.957 157 W HA 0.408 5.067 4.660 -0.002 0.000 0.336 157 W C -1.654 174.666 176.519 -0.333 0.000 1.087 157 W CA -0.598 56.408 57.345 -0.564 0.000 1.235 157 W CB 1.442 29.953 29.460 -1.582 0.000 1.399 157 W HN 0.675 nan 8.180 nan 0.000 0.480 158 R N 4.848 125.248 120.500 -0.168 0.000 2.494 158 R HA 0.451 4.789 4.340 -0.002 0.000 0.305 158 R C -1.424 174.869 176.300 -0.013 0.000 0.959 158 R CA -0.338 55.753 56.100 -0.016 0.000 0.864 158 R CB 1.156 31.433 30.300 -0.039 0.000 1.159 158 R HN 0.551 nan 8.270 nan 0.000 0.446 159 N N 1.868 120.633 118.700 0.108 0.000 2.272 159 N HA 0.404 5.143 4.740 -0.002 0.000 0.305 159 N C -1.192 174.302 175.510 -0.026 0.000 1.103 159 N CA -0.606 52.461 53.050 0.029 0.000 0.791 159 N CB 2.437 40.961 38.487 0.060 0.000 1.356 159 N HN 0.402 nan 8.380 nan 0.000 0.486 160 V N -0.972 118.840 119.914 -0.169 0.000 2.960 160 V HA 0.704 4.823 4.120 -0.002 0.000 0.315 160 V C -1.510 174.388 176.094 -0.327 0.000 1.087 160 V CA -0.620 61.626 62.300 -0.090 0.000 0.982 160 V CB 1.377 33.204 31.823 0.007 0.000 1.039 160 V HN 0.574 nan 8.190 nan 0.000 0.437 161 Y N 1.237 121.598 120.300 0.101 0.000 2.346 161 Y HA 0.597 5.145 4.550 -0.002 0.000 0.332 161 Y C 0.028 175.961 175.900 0.055 0.000 0.985 161 Y CA -0.736 57.413 58.100 0.081 0.000 1.112 161 Y CB 2.053 40.562 38.460 0.081 0.000 1.170 161 Y HN 0.749 nan 8.280 nan 0.000 0.447 162 K N 4.632 125.126 120.400 0.158 0.000 2.253 162 K HA 0.522 4.840 4.320 -0.002 0.000 0.277 162 K C -0.887 175.750 176.600 0.062 0.000 1.053 162 K CA -0.338 56.010 56.287 0.102 0.000 0.892 162 K CB 0.543 33.091 32.500 0.081 0.000 1.102 162 K HN 0.733 nan 8.250 nan 0.000 0.469 163 I N 4.855 125.422 120.570 -0.006 0.000 2.452 163 I HA 0.039 4.207 4.170 -0.002 0.000 0.287 163 I C -0.070 176.041 176.117 -0.009 0.000 1.079 163 I CA 0.164 61.412 61.300 -0.086 0.000 1.387 163 I CB 0.861 38.635 38.000 -0.376 0.000 1.404 163 I HN 0.511 nan 8.210 nan 0.000 0.522 164 Q N 6.240 126.045 119.800 0.009 0.000 2.274 164 Q HA 0.340 4.678 4.340 -0.002 0.000 0.268 164 Q C -0.398 175.615 176.000 0.021 0.000 1.015 164 Q CA -0.825 54.998 55.803 0.032 0.000 0.775 164 Q CB 1.815 30.575 28.738 0.037 0.000 1.256 164 Q HN 0.594 nan 8.270 nan 0.000 0.442 165 N N 1.168 119.886 118.700 0.029 0.000 2.741 165 N HA -0.222 4.517 4.740 -0.002 0.000 0.250 165 N C 0.495 176.010 175.510 0.008 0.000 1.115 165 N CA 1.180 54.242 53.050 0.019 0.000 0.724 165 N CB -1.101 37.394 38.487 0.014 0.000 1.090 165 N HN 1.158 nan 8.380 nan 0.000 0.558 166 G N -1.638 107.166 108.800 0.006 0.000 2.148 166 G HA2 -0.312 3.646 3.960 -0.002 0.000 0.254 166 G HA3 -0.312 3.646 3.960 -0.002 0.000 0.254 166 G C 0.133 175.006 174.900 -0.046 0.000 0.981 166 G CA 1.455 46.546 45.100 -0.015 0.000 0.670 166 G HN 0.885 nan 8.290 nan 0.000 0.528 167 T N -1.894 112.637 114.554 -0.039 0.000 2.671 167 T HA 0.760 5.108 4.350 -0.002 0.000 0.300 167 T C -0.952 173.744 174.700 -0.007 0.000 1.238 167 T CA 0.613 62.689 62.100 -0.041 0.000 1.020 167 T CB 1.758 70.603 68.868 -0.039 0.000 1.503 167 T HN 1.635 nan 8.240 nan 0.000 0.497 168 V N 0.213 120.140 119.914 0.021 0.000 3.049 168 V HA 0.919 5.038 4.120 -0.002 0.000 0.309 168 V C -0.008 176.140 176.094 0.091 0.000 1.148 168 V CA -0.606 61.740 62.300 0.077 0.000 0.990 168 V CB 1.421 33.326 31.823 0.136 0.000 1.039 168 V HN 1.160 nan 8.190 nan 0.000 0.430 169 S N 0.936 116.697 115.700 0.102 0.000 2.592 169 S HA 0.356 4.824 4.470 -0.002 0.000 0.271 169 S C 0.629 175.311 174.600 0.138 0.000 1.326 169 S CA -0.173 58.085 58.200 0.097 0.000 1.024 169 S CB 1.221 64.466 63.200 0.075 0.000 0.921 169 S HN 0.833 nan 8.310 nan 0.000 0.527 170 E N 1.860 122.137 120.200 0.128 0.000 2.268 170 E HA -0.047 4.302 4.350 -0.002 0.000 0.195 170 E C 2.052 178.735 176.600 0.139 0.000 0.995 170 E CA 0.872 57.362 56.400 0.149 0.000 0.836 170 E CB -0.542 29.235 29.700 0.128 0.000 0.763 170 E HN 0.724 nan 8.360 nan 0.000 0.491 171 S N 1.000 116.769 115.700 0.115 0.000 2.368 171 S HA -0.149 4.319 4.470 -0.002 0.000 0.225 171 S C 2.066 176.765 174.600 0.166 0.000 1.030 171 S CA 1.172 59.437 58.200 0.109 0.000 0.999 171 S CB -0.099 63.133 63.200 0.052 0.000 0.844 171 S HN 0.413 nan 8.310 nan 0.000 0.459 172 A N 1.052 123.975 122.820 0.171 0.000 1.897 172 A HA 0.030 4.349 4.320 -0.002 0.000 0.215 172 A C 2.337 180.118 177.584 0.329 0.000 1.181 172 A CA 1.185 53.354 52.037 0.221 0.000 0.620 172 A CB -0.835 18.280 19.000 0.193 0.000 0.821 172 A HN 0.325 nan 8.150 nan 0.000 0.443 173 V N 0.223 120.319 119.914 0.302 0.000 2.332 173 V HA -0.282 3.837 4.120 -0.002 0.000 0.248 173 V C 2.685 178.904 176.094 0.207 0.000 1.055 173 V CA 2.335 64.793 62.300 0.264 0.000 1.038 173 V CB -0.822 31.066 31.823 0.108 0.000 0.651 173 V HN 0.507 nan 8.190 nan 0.000 0.450 174 R N -1.327 119.281 120.500 0.180 0.000 2.057 174 R HA -0.068 4.270 4.340 -0.002 0.000 0.229 174 R C 2.275 178.688 176.300 0.188 0.000 1.136 174 R CA 1.652 57.846 56.100 0.155 0.000 0.952 174 R CB -0.529 29.858 30.300 0.145 0.000 0.848 174 R HN 0.467 nan 8.270 nan 0.000 0.430 175 F N 2.586 122.588 119.950 0.088 0.000 2.102 175 F HA -0.183 4.342 4.527 -0.003 0.000 0.298 175 F C 1.836 177.679 175.800 0.072 0.000 1.105 175 F CA 1.566 59.608 58.000 0.070 0.000 1.239 175 F CB -0.216 38.817 39.000 0.056 0.000 0.991 175 F HN -0.043 nan 8.300 nan 0.000 0.474 176 N N 0.467 119.248 118.700 0.135 0.000 2.309 176 N HA -0.086 4.652 4.740 -0.002 0.000 0.182 176 N C 1.912 177.450 175.510 0.046 0.000 1.018 176 N CA 1.177 54.246 53.050 0.033 0.000 0.876 176 N CB -0.706 37.770 38.487 -0.018 0.000 0.972 176 N HN 0.400 nan 8.380 nan 0.000 0.434 177 A N 1.262 124.148 122.820 0.110 0.000 1.898 177 A HA -0.088 4.231 4.320 -0.002 0.000 0.216 177 A C 2.058 179.600 177.584 -0.069 0.000 1.181 177 A CA 1.087 53.163 52.037 0.066 0.000 0.620 177 A CB -0.213 18.837 19.000 0.083 0.000 0.819 177 A HN 0.085 nan 8.150 nan 0.000 0.442 178 E N -0.326 119.802 120.200 -0.120 0.000 2.106 178 E HA -0.104 4.245 4.350 -0.002 0.000 0.192 178 E C 2.139 178.509 176.600 -0.384 0.000 0.984 178 E CA 1.587 57.867 56.400 -0.200 0.000 0.806 178 E CB -0.686 28.932 29.700 -0.137 0.000 0.750 178 E HN 0.587 nan 8.360 nan 0.000 0.458 179 T N 1.990 116.278 114.554 -0.443 0.000 2.674 179 T HA -0.095 4.254 4.350 -0.002 0.000 0.265 179 T C 2.151 176.544 174.700 -0.512 0.000 1.039 179 T CA 0.834 62.656 62.100 -0.465 0.000 1.150 179 T CB -0.282 68.379 68.868 -0.346 0.000 0.864 179 T HN 0.088 nan 8.240 nan 0.000 0.427 180 L N 0.665 121.670 121.223 -0.364 0.000 2.079 180 L HA -0.130 4.209 4.340 -0.002 0.000 0.210 180 L C 3.003 179.682 176.870 -0.319 0.000 1.081 180 L CA 1.252 55.892 54.840 -0.332 0.000 0.752 180 L CB -0.635 41.365 42.059 -0.098 0.000 0.896 180 L HN 0.262 nan 8.230 nan 0.000 0.433 181 A N -0.041 122.556 122.820 -0.372 0.000 1.898 181 A HA -0.236 4.082 4.320 -0.002 0.000 0.216 181 A C 2.333 179.510 177.584 -0.679 0.000 1.181 181 A CA 1.687 53.443 52.037 -0.467 0.000 0.620 181 A CB -0.441 18.305 19.000 -0.424 0.000 0.819 181 A HN 0.268 nan 8.150 nan 0.000 0.442 182 R N -0.895 119.109 120.500 -0.826 0.000 2.081 182 R HA -0.179 4.160 4.340 -0.002 0.000 0.235 182 R C 1.943 177.878 176.300 -0.610 0.000 1.131 182 R CA 2.113 57.796 56.100 -0.695 0.000 0.960 182 R CB -1.213 28.766 30.300 -0.535 0.000 0.856 182 R HN 0.642 nan 8.270 nan 0.000 0.436 183 Y N 0.275 120.066 120.300 -0.849 0.000 2.114 183 Y HA -0.204 4.345 4.550 -0.003 0.000 0.282 183 Y C 1.941 177.424 175.900 -0.695 0.000 1.165 183 Y CA 1.967 59.453 58.100 -1.024 0.000 1.148 183 Y CB -0.909 36.703 38.460 -1.414 0.000 0.972 183 Y HN 0.118 nan 8.280 nan 0.000 0.504 184 A N 0.272 122.542 122.820 -0.917 0.000 1.902 184 A HA -0.155 4.164 4.320 -0.002 0.000 0.217 184 A C 2.133 179.358 177.584 -0.599 0.000 1.181 184 A CA 2.024 53.557 52.037 -0.841 0.000 0.623 184 A CB -1.065 17.625 19.000 -0.518 0.000 0.818 184 A HN 0.501 nan 8.150 nan 0.000 0.443 185 I N -0.032 120.250 120.570 -0.482 0.000 2.202 185 I HA -0.201 3.968 4.170 -0.002 0.000 0.242 185 I C 2.401 178.340 176.117 -0.297 0.000 1.091 185 I CA 1.077 62.185 61.300 -0.321 0.000 1.368 185 I CB -0.550 37.318 38.000 -0.219 0.000 1.058 185 I HN 0.275 nan 8.210 nan 0.000 0.410 186 L N -0.795 120.195 121.223 -0.389 0.000 2.083 186 L HA -0.201 4.138 4.340 -0.002 0.000 0.209 186 L C 2.496 179.258 176.870 -0.180 0.000 1.083 186 L CA 1.080 55.744 54.840 -0.294 0.000 0.752 186 L CB -0.673 41.112 42.059 -0.457 0.000 0.899 186 L HN 0.179 nan 8.230 nan 0.000 0.433 187 S N -0.456 115.041 115.700 -0.338 0.000 2.345 187 S HA -0.217 4.252 4.470 -0.002 0.000 0.220 187 S C 1.915 176.436 174.600 -0.131 0.000 1.031 187 S CA 1.189 59.317 58.200 -0.120 0.000 0.996 187 S CB -0.258 62.737 63.200 -0.343 0.000 0.882 187 S HN 0.446 nan 8.310 nan 0.000 0.445 188 Q N 0.028 119.710 119.800 -0.197 0.000 2.181 188 Q HA -0.028 4.311 4.340 -0.002 0.000 0.205 188 Q C 1.954 177.912 176.000 -0.071 0.000 0.980 188 Q CA 0.923 56.645 55.803 -0.135 0.000 0.862 188 Q CB -0.207 28.443 28.738 -0.147 0.000 0.905 188 Q HN 0.410 nan 8.270 nan 0.000 0.429 189 M N -0.534 119.031 119.600 -0.059 0.000 2.394 189 M HA -0.032 4.447 4.480 -0.002 0.000 0.264 189 M C 1.527 177.848 176.300 0.035 0.000 1.073 189 M CA 1.102 56.412 55.300 0.017 0.000 1.111 189 M CB -0.099 32.498 32.600 -0.004 0.000 1.401 189 M HN -0.032 nan 8.290 nan 0.000 0.448 190 S N -0.627 115.032 115.700 -0.069 0.000 2.556 190 S HA 0.321 4.790 4.470 -0.002 0.000 0.216 190 S C 1.349 175.584 174.600 -0.608 0.000 0.970 190 S CA 0.560 58.662 58.200 -0.162 0.000 0.912 190 S CB 0.264 63.462 63.200 -0.003 0.000 0.790 190 S HN 0.686 nan 8.310 nan 0.000 0.504 191 G N 1.428 109.744 108.800 -0.806 0.000 2.141 191 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.242 191 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.242 191 G C -0.135 174.565 174.900 -0.334 0.000 0.982 191 G CA -0.212 44.162 45.100 -1.209 0.000 0.662 191 G HN 0.454 nan 8.290 nan 0.000 0.527 192 L N 0.869 122.008 121.223 -0.140 0.000 2.307 192 L HA 0.589 4.928 4.340 -0.002 0.000 0.284 192 L C 0.705 177.587 176.870 0.020 0.000 1.023 192 L CA -1.303 53.552 54.840 0.025 0.000 0.810 192 L CB 1.998 44.106 42.059 0.081 0.000 1.231 192 L HN -0.100 nan 8.230 nan 0.000 0.423 193 V N 5.273 125.241 119.914 0.091 0.000 2.479 193 V HA 0.135 4.254 4.120 -0.002 0.000 0.281 193 V C -1.796 174.353 176.094 0.092 0.000 1.031 193 V CA -0.972 61.363 62.300 0.058 0.000 1.038 193 V CB 0.755 32.619 31.823 0.067 0.000 0.981 193 V HN 0.595 nan 8.190 nan 0.000 0.478 194 P HA 0.382 nan 4.420 nan 0.000 0.292 194 P C -0.702 176.667 177.300 0.114 0.000 1.287 194 P CA -0.342 62.755 63.100 -0.005 0.000 0.800 194 P CB 1.255 32.688 31.700 -0.444 0.000 0.945 195 I N 3.783 124.524 120.570 0.284 0.000 2.307 195 I HA 0.159 4.328 4.170 -0.002 0.000 0.289 195 I C 0.266 176.540 176.117 0.263 0.000 1.021 195 I CA -0.959 60.455 61.300 0.190 0.000 1.224 195 I CB 1.469 39.577 38.000 0.180 0.000 1.376 195 I HN 0.011 nan 8.210 nan 0.000 0.470 196 V N 6.807 126.818 119.914 0.163 0.000 2.389 196 V HA 0.111 4.229 4.120 -0.002 0.000 0.264 196 V C 0.462 176.597 176.094 0.069 0.000 1.049 196 V CA -0.245 62.145 62.300 0.150 0.000 0.932 196 V CB 0.825 32.680 31.823 0.054 0.000 1.011 196 V HN 0.693 nan 8.190 nan 0.000 0.475 197 E N 8.196 128.457 120.200 0.102 0.000 2.121 197 E HA 0.338 4.687 4.350 -0.002 0.000 0.255 197 E C -2.573 174.134 176.600 0.179 0.000 0.906 197 E CA -1.920 54.544 56.400 0.106 0.000 0.745 197 E CB 1.637 31.402 29.700 0.108 0.000 1.155 197 E HN 0.454 nan 8.360 nan 0.000 0.424 198 P HA 0.214 nan 4.420 nan 0.000 0.247 198 P C -0.938 176.650 177.300 0.480 0.000 1.683 198 P CA -0.371 62.988 63.100 0.431 0.000 1.143 198 P CB 0.474 32.393 31.700 0.366 0.000 1.577 199 E N 2.923 123.388 120.200 0.442 0.000 2.105 199 E HA 0.222 4.570 4.350 -0.002 0.000 0.285 199 E C -0.614 176.253 176.600 0.445 0.000 1.055 199 E CA -0.640 55.996 56.400 0.394 0.000 0.843 199 E CB 0.869 30.731 29.700 0.269 0.000 1.067 199 E HN 0.132 nan 8.360 nan 0.000 0.398 200 V N 7.002 127.140 119.914 0.373 0.000 2.389 200 V HA 0.121 4.240 4.120 -0.002 0.000 0.264 200 V C 0.611 176.829 176.094 0.205 0.000 1.049 200 V CA -0.124 62.321 62.300 0.242 0.000 0.932 200 V CB 0.678 32.533 31.823 0.053 0.000 1.011 200 V HN 0.795 nan 8.190 nan 0.000 0.475 201 M N 4.622 124.338 119.600 0.194 0.000 2.248 201 M HA 0.248 4.727 4.480 -0.002 0.000 0.337 201 M C 1.263 177.683 176.300 0.199 0.000 1.121 201 M CA 0.211 55.625 55.300 0.190 0.000 1.155 201 M CB 0.805 33.516 32.600 0.184 0.000 1.514 201 M HN 0.567 nan 8.290 nan 0.000 0.452 202 I N 1.072 121.768 120.570 0.211 0.000 3.291 202 I HA -0.078 4.090 4.170 -0.002 0.000 0.279 202 I C -0.184 176.006 176.117 0.122 0.000 1.294 202 I CA 0.314 61.721 61.300 0.178 0.000 1.428 202 I CB -0.046 37.994 38.000 0.067 0.000 1.070 202 I HN 0.678 nan 8.210 nan 0.000 0.478 203 D N 1.993 122.524 120.400 0.219 0.000 2.458 203 D HA 0.446 5.084 4.640 -0.002 0.000 0.243 203 D C 0.381 176.817 176.300 0.225 0.000 1.146 203 D CA 1.311 55.443 54.000 0.219 0.000 0.877 203 D CB 0.595 41.566 40.800 0.286 0.000 1.176 203 D HN 0.489 nan 8.370 nan 0.000 0.461 204 G N 1.377 110.228 108.800 0.085 0.000 2.381 204 G HA2 -0.124 3.834 3.960 -0.002 0.000 0.672 204 G HA3 -0.124 3.834 3.960 -0.002 0.000 0.672 204 G C -0.136 174.695 174.900 -0.114 0.000 1.324 204 G CA -0.924 44.234 45.100 0.098 0.000 0.975 204 G HN 0.413 nan 8.290 nan 0.000 0.593 205 K N 0.531 120.904 120.400 -0.046 0.000 2.387 205 K HA 0.106 4.425 4.320 -0.002 0.000 0.198 205 K C 0.990 177.506 176.600 -0.140 0.000 1.022 205 K CA -0.061 56.156 56.287 -0.117 0.000 1.128 205 K CB 0.037 32.513 32.500 -0.040 0.000 0.853 205 K HN 0.735 nan 8.250 nan 0.000 0.523 206 H N 1.085 120.132 119.070 -0.038 0.000 2.790 206 H HA 0.032 4.586 4.556 -0.002 0.000 0.358 206 H C -0.267 175.027 175.328 -0.057 0.000 1.103 206 H CA -0.309 55.715 56.048 -0.040 0.000 1.426 206 H CB 0.425 30.166 29.762 -0.034 0.000 1.424 206 H HN 0.068 nan 8.280 nan 0.000 0.599 207 D N 1.680 122.083 120.400 0.005 0.000 2.451 207 D HA 0.049 4.687 4.640 -0.002 0.000 0.259 207 D C 1.427 177.715 176.300 -0.020 0.000 1.201 207 D CA -0.824 53.142 54.000 -0.057 0.000 1.028 207 D CB 0.941 41.712 40.800 -0.049 0.000 1.095 207 D HN 0.585 nan 8.370 nan 0.000 0.539 208 I N -0.386 120.115 120.570 -0.114 0.000 2.361 208 I HA -0.234 3.935 4.170 -0.002 0.000 0.251 208 I C 0.889 176.940 176.117 -0.109 0.000 1.133 208 I CA 1.336 62.524 61.300 -0.187 0.000 1.413 208 I CB 0.012 37.743 38.000 -0.448 0.000 1.073 208 I HN 0.266 nan 8.210 nan 0.000 0.424 209 D N 0.020 120.403 120.400 -0.029 0.000 2.144 209 D HA -0.144 4.494 4.640 -0.002 0.000 0.200 209 D C 2.087 178.422 176.300 0.057 0.000 0.978 209 D CA 1.600 55.663 54.000 0.105 0.000 0.833 209 D CB -0.232 40.633 40.800 0.108 0.000 0.961 209 D HN 0.326 nan 8.370 nan 0.000 0.470 210 T N 0.376 114.952 114.554 0.035 0.000 2.746 210 T HA -0.159 4.189 4.350 -0.002 0.000 0.267 210 T C 2.152 176.831 174.700 -0.035 0.000 1.039 210 T CA 0.978 63.083 62.100 0.009 0.000 1.142 210 T CB -0.509 68.386 68.868 0.046 0.000 0.866 210 T HN 0.271 nan 8.240 nan 0.000 0.444 211 C N 1.529 120.836 119.300 0.011 0.000 2.422 211 C HA -0.041 4.418 4.460 -0.002 0.000 0.279 211 C C 2.768 177.698 174.990 -0.100 0.000 1.305 211 C CA 0.886 59.874 59.018 -0.050 0.000 1.757 211 C CB -1.092 26.680 27.740 0.053 0.000 1.962 211 C HN 0.441 nan 8.230 nan 0.000 0.499 212 Q N 0.793 120.580 119.800 -0.023 0.000 2.046 212 Q HA -0.138 4.200 4.340 -0.002 0.000 0.200 212 Q C 2.512 178.448 176.000 -0.106 0.000 0.975 212 Q CA 1.614 57.407 55.803 -0.016 0.000 0.836 212 Q CB -0.430 28.419 28.738 0.184 0.000 0.896 212 Q HN 0.641 nan 8.270 nan 0.000 0.428 213 R N -0.225 120.233 120.500 -0.070 0.000 2.073 213 R HA -0.081 4.258 4.340 -0.002 0.000 0.234 213 R C 2.443 178.666 176.300 -0.128 0.000 1.134 213 R CA 1.345 57.393 56.100 -0.087 0.000 0.952 213 R CB -0.984 29.275 30.300 -0.069 0.000 0.850 213 R HN 0.192 nan 8.270 nan 0.000 0.433 214 V N 0.923 120.743 119.914 -0.157 0.000 2.358 214 V HA -0.201 3.918 4.120 -0.002 0.000 0.246 214 V C 2.389 178.307 176.094 -0.294 0.000 1.047 214 V CA 1.870 64.068 62.300 -0.171 0.000 1.035 214 V CB -0.477 31.239 31.823 -0.177 0.000 0.658 214 V HN 0.279 nan 8.190 nan 0.000 0.452 215 S N -0.682 114.740 115.700 -0.463 0.000 2.368 215 S HA -0.261 4.208 4.470 -0.002 0.000 0.225 215 S C 2.016 176.007 174.600 -1.016 0.000 1.030 215 S CA 1.822 59.432 58.200 -0.982 0.000 0.999 215 S CB -0.278 62.204 63.200 -1.196 0.000 0.844 215 S HN 0.731 nan 8.310 nan 0.000 0.459 216 E N 0.100 119.986 120.200 -0.523 0.000 2.077 216 E HA -0.250 4.099 4.350 -0.002 0.000 0.193 216 E C 1.974 178.516 176.600 -0.097 0.000 0.989 216 E CA 1.177 57.438 56.400 -0.233 0.000 0.800 216 E CB -0.107 29.532 29.700 -0.102 0.000 0.746 216 E HN 0.592 nan 8.360 nan 0.000 0.452 217 H N -0.447 118.505 119.070 -0.197 0.000 2.357 217 H HA -0.063 4.492 4.556 -0.002 0.000 0.301 217 H C 1.894 177.147 175.328 -0.126 0.000 1.082 217 H CA 1.780 57.754 56.048 -0.123 0.000 1.342 217 H CB -0.085 29.609 29.762 -0.114 0.000 1.389 217 H HN 0.027 nan 8.280 nan 0.000 0.511 218 V N -0.507 119.271 119.914 -0.227 0.000 2.270 218 V HA -0.232 3.887 4.120 -0.002 0.000 0.245 218 V C 2.097 178.134 176.094 -0.095 0.000 1.043 218 V CA 1.623 63.720 62.300 -0.338 0.000 1.014 218 V CB -0.597 30.835 31.823 -0.653 0.000 0.645 218 V HN 0.540 nan 8.190 nan 0.000 0.447 219 W N 1.646 122.844 121.300 -0.170 0.000 2.363 219 W HA -0.134 4.525 4.660 -0.002 0.000 0.296 219 W C 2.723 179.209 176.519 -0.056 0.000 1.212 219 W CA 1.595 58.885 57.345 -0.091 0.000 1.260 219 W CB -1.012 28.416 29.460 -0.053 0.000 1.131 219 W HN 0.376 nan 8.180 nan 0.000 0.530 220 R N 0.405 120.992 120.500 0.146 0.000 2.115 220 R HA -0.119 4.220 4.340 -0.002 0.000 0.230 220 R C 1.738 178.062 176.300 0.041 0.000 1.111 220 R CA 1.693 57.842 56.100 0.081 0.000 0.976 220 R CB -0.791 29.532 30.300 0.039 0.000 0.870 220 R HN 0.034 nan 8.270 nan 0.000 0.445 221 E N 1.361 121.550 120.200 -0.018 0.000 2.152 221 E HA -0.056 4.292 4.350 -0.002 0.000 0.192 221 E C 1.896 178.524 176.600 0.048 0.000 0.983 221 E CA 0.857 57.249 56.400 -0.014 0.000 0.818 221 E CB 0.055 29.712 29.700 -0.072 0.000 0.758 221 E HN 0.193 nan 8.360 nan 0.000 0.467 222 V N -0.261 119.699 119.914 0.076 0.000 2.343 222 V HA -0.224 3.894 4.120 -0.002 0.000 0.247 222 V C 2.310 178.469 176.094 0.108 0.000 1.051 222 V CA 1.536 63.889 62.300 0.089 0.000 1.036 222 V CB -0.379 31.509 31.823 0.109 0.000 0.654 222 V HN 0.183 nan 8.190 nan 0.000 0.451 223 V N 0.246 120.254 119.914 0.157 0.000 2.407 223 V HA -0.233 3.885 4.120 -0.002 0.000 0.248 223 V C 2.679 178.909 176.094 0.226 0.000 1.055 223 V CA 1.924 64.383 62.300 0.264 0.000 1.049 223 V CB -1.026 30.922 31.823 0.208 0.000 0.662 223 V HN 0.559 nan 8.190 nan 0.000 0.455 224 A N 0.018 122.918 122.820 0.133 0.000 1.902 224 A HA -0.104 4.215 4.320 -0.002 0.000 0.217 224 A C 2.422 180.069 177.584 0.105 0.000 1.181 224 A CA 2.029 54.129 52.037 0.105 0.000 0.623 224 A CB -0.759 18.278 19.000 0.062 0.000 0.818 224 A HN 0.560 nan 8.150 nan 0.000 0.443 225 A N -0.381 122.495 122.820 0.094 0.000 1.933 225 A HA -0.006 4.313 4.320 -0.002 0.000 0.218 225 A C 2.151 179.807 177.584 0.120 0.000 1.175 225 A CA 1.415 53.518 52.037 0.111 0.000 0.628 225 A CB -0.565 18.470 19.000 0.058 0.000 0.814 225 A HN 0.468 nan 8.150 nan 0.000 0.444 226 L N -0.686 120.563 121.223 0.044 0.000 2.083 226 L HA -0.215 4.124 4.340 -0.002 0.000 0.209 226 L C 2.852 179.709 176.870 -0.023 0.000 1.083 226 L CA 1.089 55.877 54.840 -0.087 0.000 0.752 226 L CB -0.439 41.458 42.059 -0.271 0.000 0.899 226 L HN 0.405 nan 8.230 nan 0.000 0.433 227 Q N 0.005 119.892 119.800 0.144 0.000 2.119 227 Q HA -0.160 4.178 4.340 -0.002 0.000 0.201 227 Q C 2.318 178.358 176.000 0.068 0.000 0.972 227 Q CA 1.364 57.271 55.803 0.174 0.000 0.847 227 Q CB -0.167 28.698 28.738 0.211 0.000 0.903 227 Q HN 0.529 nan 8.270 nan 0.000 0.433 228 R N -0.361 120.165 120.500 0.043 0.000 2.090 228 R HA -0.043 4.296 4.340 -0.002 0.000 0.228 228 R C 1.884 178.095 176.300 -0.150 0.000 1.110 228 R CA 0.789 56.859 56.100 -0.049 0.000 0.973 228 R CB -0.102 30.154 30.300 -0.074 0.000 0.869 228 R HN 0.401 nan 8.270 nan 0.000 0.440 229 H N -0.515 118.508 119.070 -0.077 0.000 2.539 229 H HA 0.095 4.649 4.556 -0.002 0.000 0.267 229 H C 0.829 176.084 175.328 -0.122 0.000 0.982 229 H CA 0.795 56.778 56.048 -0.108 0.000 1.146 229 H CB 0.557 30.228 29.762 -0.152 0.000 1.382 229 H HN 0.435 nan 8.280 nan 0.000 0.577 230 G N 1.904 110.685 108.800 -0.032 0.000 2.272 230 G HA2 -0.276 3.682 3.960 -0.002 0.000 0.280 230 G HA3 -0.276 3.682 3.960 -0.002 0.000 0.280 230 G C 0.397 175.209 174.900 -0.145 0.000 1.067 230 G CA 0.553 45.615 45.100 -0.063 0.000 0.902 230 G HN 0.344 nan 8.290 nan 0.000 0.500 231 V N 0.052 119.796 119.914 -0.284 0.000 3.178 231 V HA 0.312 4.431 4.120 -0.002 0.000 0.306 231 V C 1.265 177.109 176.094 -0.417 0.000 1.107 231 V CA 0.048 62.093 62.300 -0.424 0.000 1.195 231 V CB 0.702 32.106 31.823 -0.698 0.000 0.993 231 V HN 0.346 nan 8.190 nan 0.000 0.493 232 I N 6.651 127.040 120.570 -0.300 0.000 2.269 232 I HA 0.097 4.266 4.170 -0.002 0.000 0.293 232 I C 0.343 176.365 176.117 -0.158 0.000 1.106 232 I CA 0.108 61.314 61.300 -0.158 0.000 1.248 232 I CB 0.491 38.443 38.000 -0.079 0.000 1.444 232 I HN 0.849 nan 8.210 nan 0.000 0.497 233 W N 3.308 124.589 121.300 -0.033 0.000 2.325 233 W HA -0.212 4.446 4.660 -0.002 0.000 0.299 233 W C 1.968 178.471 176.519 -0.028 0.000 1.215 233 W CA 0.792 58.119 57.345 -0.031 0.000 1.244 233 W CB -0.181 29.267 29.460 -0.020 0.000 1.140 233 W HN 0.470 nan 8.180 nan 0.000 0.523 234 E N -1.045 119.267 120.200 0.186 0.000 2.409 234 E HA -0.036 4.313 4.350 -0.002 0.000 0.198 234 E C 1.784 178.412 176.600 0.047 0.000 1.024 234 E CA 1.153 57.615 56.400 0.103 0.000 0.861 234 E CB -0.494 29.248 29.700 0.070 0.000 0.788 234 E HN 0.201 nan 8.360 nan 0.000 0.521 235 G N 0.043 108.852 108.800 0.015 0.000 4.331 235 G HA2 0.338 4.296 3.960 -0.002 0.000 0.299 235 G HA3 0.338 4.296 3.960 -0.002 0.000 0.299 235 G C -0.268 174.600 174.900 -0.053 0.000 1.158 235 G CA -0.033 45.054 45.100 -0.020 0.000 0.916 235 G HN 0.279 nan 8.290 nan 0.000 0.553 236 C N -1.174 118.100 119.300 -0.042 0.000 3.291 236 C HA 0.899 5.358 4.460 -0.002 0.000 0.316 236 C C -0.883 174.087 174.990 -0.032 0.000 1.391 236 C CA -1.311 57.667 59.018 -0.068 0.000 1.394 236 C CB 1.053 28.703 27.740 -0.149 0.000 1.744 236 C HN 0.148 nan 8.230 nan 0.000 0.461 237 L N 0.849 122.047 121.223 -0.043 0.000 2.350 237 L HA 0.747 5.086 4.340 -0.002 0.000 0.260 237 L C -1.004 175.822 176.870 -0.072 0.000 1.015 237 L CA -0.678 54.126 54.840 -0.059 0.000 0.821 237 L CB 1.824 43.827 42.059 -0.093 0.000 1.370 237 L HN 0.748 nan 8.230 nan 0.000 0.416 238 L N 2.045 123.182 121.223 -0.143 0.000 2.317 238 L HA 0.491 4.829 4.340 -0.002 0.000 0.281 238 L C -0.540 176.179 176.870 -0.252 0.000 1.024 238 L CA -0.066 54.650 54.840 -0.207 0.000 0.810 238 L CB 1.351 43.213 42.059 -0.329 0.000 1.240 238 L HN 0.541 nan 8.230 nan 0.000 0.427 239 K N 6.863 127.152 120.400 -0.184 0.000 2.592 239 K HA 0.532 4.851 4.320 -0.002 0.000 0.212 239 K C -2.813 173.726 176.600 -0.101 0.000 1.013 239 K CA -1.509 54.696 56.287 -0.136 0.000 1.034 239 K CB 1.113 33.605 32.500 -0.013 0.000 1.292 239 K HN 0.400 nan 8.250 nan 0.000 0.521 240 P HA 0.210 nan 4.420 nan 0.000 0.288 240 P C -1.186 176.299 177.300 0.309 0.000 1.297 240 P CA -0.741 62.329 63.100 -0.050 0.000 0.864 240 P CB 1.102 32.452 31.700 -0.584 0.000 1.237 241 N N 0.516 119.508 118.700 0.486 0.000 2.445 241 N HA 0.201 4.939 4.740 -0.002 0.000 0.264 241 N C 0.008 175.862 175.510 0.573 0.000 1.227 241 N CA -0.283 53.053 53.050 0.477 0.000 0.963 241 N CB 0.434 39.158 38.487 0.395 0.000 1.188 241 N HN 0.392 nan 8.380 nan 0.000 0.491 242 M N 0.324 120.136 119.600 0.355 0.000 2.359 242 M HA 0.219 4.698 4.480 -0.002 0.000 0.322 242 M C -0.271 176.131 176.300 0.171 0.000 1.166 242 M CA -0.995 54.410 55.300 0.176 0.000 1.067 242 M CB 1.551 34.101 32.600 -0.083 0.000 1.523 242 M HN 0.188 nan 8.290 nan 0.000 0.467 243 V N 3.328 123.312 119.914 0.117 0.000 2.372 243 V HA 0.368 4.486 4.120 -0.002 0.000 0.261 243 V C -0.087 175.974 176.094 -0.055 0.000 1.055 243 V CA -0.384 61.947 62.300 0.050 0.000 0.930 243 V CB 0.265 32.137 31.823 0.081 0.000 1.031 243 V HN 0.686 nan 8.190 nan 0.000 0.479 244 V N 3.995 123.879 119.914 -0.050 0.000 3.159 244 V HA 0.779 4.898 4.120 -0.002 0.000 0.308 244 V C -2.777 173.269 176.094 -0.080 0.000 1.190 244 V CA -2.464 59.767 62.300 -0.116 0.000 1.037 244 V CB 2.474 34.253 31.823 -0.074 0.000 1.060 244 V HN 0.544 nan 8.190 nan 0.000 0.437 245 P HA 0.236 nan 4.420 nan 0.000 0.272 245 P C 0.364 177.514 177.300 -0.250 0.000 1.230 245 P CA 0.533 63.534 63.100 -0.164 0.000 0.788 245 P CB 0.600 32.198 31.700 -0.169 0.000 0.949 246 G N 0.576 109.038 108.800 -0.563 0.000 2.491 246 G HA2 0.218 4.177 3.960 -0.002 0.000 0.238 246 G HA3 0.218 4.177 3.960 -0.002 0.000 0.238 246 G C 1.338 175.968 174.900 -0.451 0.000 1.277 246 G CA 0.137 44.754 45.100 -0.805 0.000 0.851 246 G HN 0.545 nan 8.290 nan 0.000 0.573 247 A N 1.137 123.676 122.820 -0.468 0.000 1.986 247 A HA -0.057 4.261 4.320 -0.002 0.000 0.220 247 A C 1.815 179.178 177.584 -0.370 0.000 1.171 247 A CA 1.906 53.607 52.037 -0.561 0.000 0.640 247 A CB -0.130 18.058 19.000 -1.354 0.000 0.811 247 A HN 0.580 nan 8.150 nan 0.000 0.451 248 E N -0.452 119.574 120.200 -0.290 0.000 2.496 248 E HA 0.102 4.450 4.350 -0.002 0.000 0.200 248 E C 1.553 178.068 176.600 -0.142 0.000 1.016 248 E CA 0.506 56.813 56.400 -0.154 0.000 0.962 248 E CB 0.213 29.867 29.700 -0.077 0.000 1.071 248 E HN 0.700 nan 8.360 nan 0.000 0.457 249 S N -0.938 114.647 115.700 -0.192 0.000 2.436 249 S HA 0.067 4.535 4.470 -0.002 0.000 0.228 249 S C 1.923 176.460 174.600 -0.105 0.000 1.014 249 S CA 0.515 58.618 58.200 -0.160 0.000 0.950 249 S CB -0.084 62.990 63.200 -0.209 0.000 0.784 249 S HN 0.348 nan 8.310 nan 0.000 0.504 250 G N 0.722 109.463 108.800 -0.097 0.000 2.176 250 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.253 250 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.253 250 G C -0.083 174.780 174.900 -0.062 0.000 0.979 250 G CA 0.306 45.367 45.100 -0.066 0.000 0.641 250 G HN 0.624 nan 8.290 nan 0.000 0.530 251 K N -0.010 120.342 120.400 -0.079 0.000 2.267 251 K HA 0.717 5.035 4.320 -0.002 0.000 0.246 251 K C -0.871 175.687 176.600 -0.070 0.000 0.954 251 K CA -0.550 55.695 56.287 -0.070 0.000 0.824 251 K CB 2.012 34.464 32.500 -0.080 0.000 1.167 251 K HN 0.049 nan 8.250 nan 0.000 0.431 252 T N 0.906 115.431 114.554 -0.048 0.000 2.879 252 T HA 0.445 4.793 4.350 -0.002 0.000 0.290 252 T C -0.989 173.698 174.700 -0.021 0.000 0.993 252 T CA -0.678 61.408 62.100 -0.023 0.000 0.975 252 T CB 1.601 70.471 68.868 0.004 0.000 0.981 252 T HN 0.669 nan 8.240 nan 0.000 0.439 253 A N 2.390 125.191 122.820 -0.032 0.000 2.327 253 A HA 0.818 5.137 4.320 -0.002 0.000 0.283 253 A C 0.588 178.170 177.584 -0.002 0.000 1.127 253 A CA -0.639 51.350 52.037 -0.080 0.000 0.810 253 A CB 0.207 19.078 19.000 -0.214 0.000 1.066 253 A HN 1.063 nan 8.150 nan 0.000 0.492 254 A N 3.307 126.120 122.820 -0.012 0.000 2.371 254 A HA 0.559 4.877 4.320 -0.002 0.000 0.257 254 A C -1.400 176.206 177.584 0.037 0.000 1.089 254 A CA -1.239 50.829 52.037 0.051 0.000 0.794 254 A CB -0.243 18.775 19.000 0.030 0.000 1.029 254 A HN 0.596 nan 8.150 nan 0.000 0.488 255 P HA -0.215 nan 4.420 nan 0.000 0.217 255 P C 1.113 178.433 177.300 0.033 0.000 1.158 255 P CA 1.704 64.906 63.100 0.170 0.000 0.887 255 P CB 0.250 32.089 31.700 0.231 0.000 0.792 256 E N -0.728 119.504 120.200 0.053 0.000 2.097 256 E HA -0.238 4.110 4.350 -0.002 0.000 0.196 256 E C 2.157 178.798 176.600 0.069 0.000 1.000 256 E CA 1.320 57.754 56.400 0.056 0.000 0.804 256 E CB -0.753 28.976 29.700 0.048 0.000 0.740 256 E HN 0.320 nan 8.360 nan 0.000 0.454 257 Q N -0.167 119.656 119.800 0.039 0.000 2.050 257 Q HA -0.135 4.203 4.340 -0.002 0.000 0.202 257 Q C 2.116 178.169 176.000 0.089 0.000 0.980 257 Q CA 1.677 57.535 55.803 0.093 0.000 0.840 257 Q CB 0.022 28.748 28.738 -0.020 0.000 0.898 257 Q HN 0.200 nan 8.270 nan 0.000 0.424 258 V N 1.180 121.000 119.914 -0.157 0.000 2.392 258 V HA -0.297 3.821 4.120 -0.002 0.000 0.249 258 V C 2.371 178.406 176.094 -0.098 0.000 1.059 258 V CA 1.784 63.915 62.300 -0.281 0.000 1.051 258 V CB -1.085 30.237 31.823 -0.836 0.000 0.658 258 V HN 0.525 nan 8.190 nan 0.000 0.455 259 A N -0.394 122.402 122.820 -0.040 0.000 1.858 259 A HA -0.303 4.015 4.320 -0.002 0.000 0.216 259 A C 2.097 179.743 177.584 0.102 0.000 1.190 259 A CA 2.349 54.403 52.037 0.028 0.000 0.617 259 A CB -0.913 18.121 19.000 0.056 0.000 0.827 259 A HN 0.728 nan 8.150 nan 0.000 0.443 260 H N -1.696 117.417 119.070 0.072 0.000 2.251 260 H HA -0.241 4.314 4.556 -0.002 0.000 0.294 260 H C 1.850 177.213 175.328 0.059 0.000 1.078 260 H CA 2.639 58.724 56.048 0.062 0.000 1.246 260 H CB -0.558 29.242 29.762 0.062 0.000 1.358 260 H HN 0.504 nan 8.280 nan 0.000 0.488 261 Y N 0.073 120.355 120.300 -0.029 0.000 2.165 261 Y HA -0.228 4.321 4.550 -0.002 0.000 0.286 261 Y C 2.995 178.867 175.900 -0.046 0.000 1.155 261 Y CA 1.891 59.949 58.100 -0.069 0.000 1.164 261 Y CB -0.752 37.703 38.460 -0.008 0.000 0.978 261 Y HN 0.310 nan 8.280 nan 0.000 0.513 262 T N -0.980 113.665 114.554 0.152 0.000 2.770 262 T HA -0.122 4.227 4.350 -0.002 0.000 0.263 262 T C 2.156 176.993 174.700 0.229 0.000 1.039 262 T CA 1.487 63.705 62.100 0.197 0.000 1.142 262 T CB -0.697 68.230 68.868 0.098 0.000 0.868 262 T HN 0.079 nan 8.240 nan 0.000 0.435 263 V N 1.950 121.949 119.914 0.142 0.000 2.427 263 V HA -0.138 3.981 4.120 -0.002 0.000 0.248 263 V C 2.442 178.590 176.094 0.090 0.000 1.051 263 V CA 1.636 64.029 62.300 0.155 0.000 1.048 263 V CB -0.609 31.281 31.823 0.111 0.000 0.666 263 V HN 0.490 nan 8.190 nan 0.000 0.456 264 M N -0.155 119.410 119.600 -0.058 0.000 2.132 264 M HA -0.183 4.295 4.480 -0.002 0.000 0.263 264 M C 2.143 178.441 176.300 -0.004 0.000 1.065 264 M CA 2.246 57.470 55.300 -0.127 0.000 1.122 264 M CB -0.332 32.028 32.600 -0.400 0.000 1.365 264 M HN 0.388 nan 8.290 nan 0.000 0.411 265 T N 1.634 116.226 114.554 0.063 0.000 2.821 265 T HA -0.085 4.263 4.350 -0.002 0.000 0.267 265 T C 1.776 176.665 174.700 0.314 0.000 1.046 265 T CA 1.364 63.550 62.100 0.144 0.000 1.139 265 T CB -0.336 68.594 68.868 0.103 0.000 0.871 265 T HN 0.386 nan 8.240 nan 0.000 0.454 266 L N 0.749 122.189 121.223 0.361 0.000 2.027 266 L HA -0.063 4.275 4.340 -0.002 0.000 0.206 266 L C 3.072 180.070 176.870 0.213 0.000 1.074 266 L CA 1.237 56.223 54.840 0.243 0.000 0.745 266 L CB -0.673 41.440 42.059 0.090 0.000 0.898 266 L HN 0.239 nan 8.230 nan 0.000 0.433 267 A N 0.055 123.009 122.820 0.224 0.000 1.933 267 A HA -0.213 4.105 4.320 -0.002 0.000 0.218 267 A C 2.308 179.953 177.584 0.101 0.000 1.175 267 A CA 1.541 53.684 52.037 0.176 0.000 0.628 267 A CB -0.470 18.589 19.000 0.099 0.000 0.814 267 A HN 0.310 nan 8.150 nan 0.000 0.444 268 R N -0.941 119.611 120.500 0.086 0.000 2.307 268 R HA -0.014 4.325 4.340 -0.002 0.000 0.199 268 R C 1.732 178.073 176.300 0.068 0.000 1.000 268 R CA 1.461 57.595 56.100 0.056 0.000 1.023 268 R CB -0.029 30.292 30.300 0.034 0.000 0.908 268 R HN 0.772 nan 8.270 nan 0.000 0.473 269 T N -4.333 110.285 114.554 0.105 0.000 3.010 269 T HA 0.269 4.618 4.350 -0.002 0.000 0.252 269 T C 0.579 175.313 174.700 0.056 0.000 0.963 269 T CA -0.371 61.792 62.100 0.104 0.000 0.952 269 T CB 0.433 69.423 68.868 0.203 0.000 1.182 269 T HN -0.191 nan 8.240 nan 0.000 0.495 270 M N 2.943 122.568 119.600 0.042 0.000 2.233 270 M HA 0.505 4.983 4.480 -0.002 0.000 0.355 270 M C -2.724 173.531 176.300 -0.074 0.000 1.191 270 M CA -2.849 52.428 55.300 -0.038 0.000 1.101 270 M CB 0.507 33.051 32.600 -0.093 0.000 1.592 270 M HN -0.029 nan 8.290 nan 0.000 0.461 271 P HA 0.162 nan 4.420 nan 0.000 0.269 271 P C 0.249 177.433 177.300 -0.193 0.000 1.209 271 P CA -0.059 62.810 63.100 -0.385 0.000 0.776 271 P CB 0.518 31.669 31.700 -0.914 0.000 0.876 272 A N 2.511 125.242 122.820 -0.147 0.000 2.076 272 A HA -0.207 4.112 4.320 -0.002 0.000 0.220 272 A C 1.892 179.430 177.584 -0.077 0.000 1.160 272 A CA 1.516 53.491 52.037 -0.103 0.000 0.653 272 A CB -1.083 17.843 19.000 -0.122 0.000 0.801 272 A HN 0.536 nan 8.150 nan 0.000 0.455 273 M N -0.879 118.646 119.600 -0.125 0.000 2.319 273 M HA 0.149 4.628 4.480 -0.002 0.000 0.265 273 M C 0.667 177.005 176.300 0.063 0.000 1.068 273 M CA 0.242 55.513 55.300 -0.048 0.000 1.118 273 M CB -0.726 31.830 32.600 -0.073 0.000 1.395 273 M HN 0.261 nan 8.290 nan 0.000 0.435 274 L N 3.533 124.804 121.223 0.080 0.000 2.771 274 L HA 0.021 4.359 4.340 -0.002 0.000 0.278 274 L C -1.608 175.385 176.870 0.206 0.000 1.175 274 L CA -0.211 54.751 54.840 0.203 0.000 0.973 274 L CB -0.144 42.000 42.059 0.142 0.000 1.286 274 L HN 0.191 nan 8.230 nan 0.000 0.481 275 P HA 0.044 nan 4.420 nan 0.000 0.219 275 P C 0.332 177.720 177.300 0.147 0.000 1.150 275 P CA 1.184 64.352 63.100 0.114 0.000 0.814 275 P CB 0.315 32.045 31.700 0.050 0.000 0.787 276 G N -1.470 107.391 108.800 0.102 0.000 2.667 276 G HA2 0.452 4.410 3.960 -0.002 0.000 0.294 276 G HA3 0.452 4.410 3.960 -0.002 0.000 0.294 276 G C -2.084 172.754 174.900 -0.103 0.000 1.467 276 G CA -0.311 44.846 45.100 0.096 0.000 0.852 276 G HN -0.123 nan 8.290 nan 0.000 0.521 277 V N 2.701 122.490 119.914 -0.210 0.000 2.444 277 V HA 0.559 4.678 4.120 -0.002 0.000 0.294 277 V C -0.427 175.363 176.094 -0.508 0.000 1.022 277 V CA -0.718 61.288 62.300 -0.489 0.000 0.850 277 V CB 1.565 32.944 31.823 -0.740 0.000 0.992 277 V HN 0.714 nan 8.190 nan 0.000 0.426 278 M N 5.553 124.886 119.600 -0.444 0.000 2.065 278 M HA 0.487 4.966 4.480 -0.002 0.000 0.332 278 M C -0.731 175.421 176.300 -0.247 0.000 0.988 278 M CA -0.501 54.608 55.300 -0.318 0.000 0.944 278 M CB 0.474 32.948 32.600 -0.210 0.000 1.357 278 M HN 0.341 nan 8.290 nan 0.000 0.388 279 F N 3.534 123.483 119.950 -0.002 0.000 2.602 279 F HA 0.152 4.678 4.527 -0.002 0.000 0.367 279 F C 0.739 176.714 175.800 0.291 0.000 1.126 279 F CA -0.340 57.744 58.000 0.141 0.000 1.321 279 F CB 0.145 39.284 39.000 0.232 0.000 1.094 279 F HN 0.465 nan 8.300 nan 0.000 0.594 280 L N 0.268 121.801 121.223 0.517 0.000 2.379 280 L HA 0.548 4.886 4.340 -0.002 0.000 0.269 280 L C 0.856 177.996 176.870 0.449 0.000 1.084 280 L CA -0.292 54.826 54.840 0.464 0.000 0.802 280 L CB 1.022 43.262 42.059 0.301 0.000 1.175 280 L HN 0.588 nan 8.230 nan 0.000 0.448 281 S N -0.209 115.647 115.700 0.260 0.000 2.446 281 S HA 0.138 4.607 4.470 -0.002 0.000 0.225 281 S C 1.537 176.165 174.600 0.047 0.000 1.016 281 S CA 0.196 58.351 58.200 -0.075 0.000 0.943 281 S CB -0.934 62.038 63.200 -0.379 0.000 0.786 281 S HN 1.608 nan 8.310 nan 0.000 0.508 282 G N 1.304 110.178 108.800 0.123 0.000 2.380 282 G HA2 0.016 3.975 3.960 -0.002 0.000 0.298 282 G HA3 0.016 3.975 3.960 -0.002 0.000 0.298 282 G C 1.014 176.003 174.900 0.147 0.000 0.989 282 G CA 0.669 45.857 45.100 0.146 0.000 0.836 282 G HN 1.831 nan 8.290 nan 0.000 0.511 283 G N -2.130 106.735 108.800 0.108 0.000 2.231 283 G HA2 -0.154 3.804 3.960 -0.002 0.000 0.206 283 G HA3 -0.154 3.804 3.960 -0.002 0.000 0.206 283 G C 0.497 175.447 174.900 0.084 0.000 0.996 283 G CA 0.065 45.255 45.100 0.150 0.000 0.645 283 G HN 1.073 nan 8.290 nan 0.000 0.498 284 L N 2.332 123.565 121.223 0.017 0.000 2.467 284 L HA 0.476 4.814 4.340 -0.002 0.000 0.270 284 L C 1.671 178.486 176.870 -0.091 0.000 1.205 284 L CA 0.205 55.019 54.840 -0.044 0.000 0.828 284 L CB 0.835 42.843 42.059 -0.085 0.000 1.101 284 L HN 0.491 nan 8.230 nan 0.000 0.479 285 S N 0.376 116.010 115.700 -0.109 0.000 2.600 285 S HA 0.072 4.540 4.470 -0.002 0.000 0.265 285 S C 0.828 175.330 174.600 -0.164 0.000 1.325 285 S CA -0.592 57.546 58.200 -0.103 0.000 1.002 285 S CB 0.945 64.093 63.200 -0.087 0.000 0.921 285 S HN 0.677 nan 8.310 nan 0.000 0.554 286 E N 0.358 120.486 120.200 -0.120 0.000 2.097 286 E HA -0.145 4.203 4.350 -0.002 0.000 0.196 286 E C 1.948 178.439 176.600 -0.183 0.000 1.000 286 E CA 1.485 57.802 56.400 -0.139 0.000 0.804 286 E CB -0.462 29.206 29.700 -0.053 0.000 0.740 286 E HN 0.525 nan 8.360 nan 0.000 0.454 287 V N 1.317 121.142 119.914 -0.148 0.000 2.307 287 V HA -0.277 3.841 4.120 -0.002 0.000 0.245 287 V C 2.319 178.224 176.094 -0.316 0.000 1.045 287 V CA 1.828 64.033 62.300 -0.158 0.000 1.024 287 V CB -0.561 31.222 31.823 -0.067 0.000 0.651 287 V HN 0.246 nan 8.190 nan 0.000 0.449 288 Q N -0.074 119.492 119.800 -0.390 0.000 2.077 288 Q HA -0.257 4.082 4.340 -0.002 0.000 0.206 288 Q C 2.423 177.981 176.000 -0.737 0.000 0.989 288 Q CA 1.995 57.353 55.803 -0.742 0.000 0.853 288 Q CB -0.504 27.816 28.738 -0.698 0.000 0.907 288 Q HN 0.674 nan 8.270 nan 0.000 0.418 289 A N 0.289 122.822 122.820 -0.478 0.000 1.948 289 A HA -0.223 4.096 4.320 -0.002 0.000 0.220 289 A C 2.229 179.666 177.584 -0.244 0.000 1.177 289 A CA 1.980 53.777 52.037 -0.400 0.000 0.636 289 A CB -0.444 18.134 19.000 -0.704 0.000 0.815 289 A HN 0.266 nan 8.150 nan 0.000 0.449 290 S N -0.961 114.512 115.700 -0.378 0.000 2.371 290 S HA -0.063 4.406 4.470 -0.002 0.000 0.221 290 S C 1.865 176.035 174.600 -0.716 0.000 1.036 290 S CA 0.957 58.832 58.200 -0.541 0.000 0.965 290 S CB -0.226 62.530 63.200 -0.740 0.000 0.845 290 S HN 0.678 nan 8.310 nan 0.000 0.475 291 E N 0.232 120.032 120.200 -0.667 0.000 2.058 291 E HA -0.170 4.179 4.350 -0.002 0.000 0.194 291 E C 1.810 178.368 176.600 -0.071 0.000 0.997 291 E CA 1.344 57.517 56.400 -0.379 0.000 0.801 291 E CB -0.206 29.354 29.700 -0.233 0.000 0.746 291 E HN 0.484 nan 8.360 nan 0.000 0.450 292 Y N 0.201 120.406 120.300 -0.158 0.000 2.200 292 Y HA -0.163 4.385 4.550 -0.002 0.000 0.290 292 Y C 2.247 178.072 175.900 -0.125 0.000 1.137 292 Y CA 0.493 58.519 58.100 -0.123 0.000 1.163 292 Y CB -0.963 37.413 38.460 -0.140 0.000 0.988 292 Y HN 0.105 nan 8.280 nan 0.000 0.518 293 L N 0.881 122.130 121.223 0.044 0.000 2.083 293 L HA -0.214 4.125 4.340 -0.002 0.000 0.209 293 L C 1.977 178.863 176.870 0.026 0.000 1.083 293 L CA 2.048 56.909 54.840 0.034 0.000 0.752 293 L CB -1.066 41.049 42.059 0.093 0.000 0.899 293 L HN 0.193 nan 8.230 nan 0.000 0.433 294 N N -0.349 118.341 118.700 -0.017 0.000 2.084 294 N HA -0.161 4.578 4.740 -0.002 0.000 0.190 294 N C 1.822 177.374 175.510 0.070 0.000 1.030 294 N CA 1.651 54.722 53.050 0.035 0.000 0.849 294 N CB -0.251 38.276 38.487 0.068 0.000 1.012 294 N HN 0.472 nan 8.380 nan 0.000 0.423 295 A N 0.503 123.370 122.820 0.078 0.000 1.902 295 A HA -0.054 4.265 4.320 -0.002 0.000 0.217 295 A C 2.306 179.930 177.584 0.066 0.000 1.181 295 A CA 1.119 53.205 52.037 0.082 0.000 0.623 295 A CB -0.823 18.234 19.000 0.096 0.000 0.818 295 A HN 0.408 nan 8.150 nan 0.000 0.443 296 I N 0.244 120.845 120.570 0.051 0.000 2.194 296 I HA -0.266 3.903 4.170 -0.002 0.000 0.246 296 I C 1.390 177.555 176.117 0.080 0.000 1.093 296 I CA 1.177 62.513 61.300 0.059 0.000 1.355 296 I CB -0.337 37.686 38.000 0.038 0.000 1.046 296 I HN 0.316 nan 8.210 nan 0.000 0.413 297 N N 1.096 119.838 118.700 0.069 0.000 2.434 297 N HA -0.021 4.718 4.740 -0.002 0.000 0.196 297 N C 0.466 176.008 175.510 0.054 0.000 1.183 297 N CA 0.469 53.552 53.050 0.055 0.000 0.849 297 N CB -0.054 38.455 38.487 0.037 0.000 0.992 297 N HN 0.443 nan 8.380 nan 0.000 0.460 298 N N -0.666 118.070 118.700 0.060 0.000 2.184 298 N HA -0.013 4.726 4.740 -0.002 0.000 0.234 298 N C -0.431 175.113 175.510 0.057 0.000 1.282 298 N CA -0.005 53.079 53.050 0.056 0.000 0.877 298 N CB 0.938 39.462 38.487 0.061 0.000 1.184 298 N HN -0.075 nan 8.380 nan 0.000 0.510 299 S N 2.375 118.113 115.700 0.063 0.000 2.531 299 S HA 0.195 4.664 4.470 -0.002 0.000 0.279 299 S C -1.241 173.392 174.600 0.054 0.000 1.305 299 S CA -0.920 57.321 58.200 0.069 0.000 1.058 299 S CB 1.001 64.248 63.200 0.078 0.000 0.899 299 S HN 0.130 nan 8.310 nan 0.000 0.493 300 P HA 0.117 nan 4.420 nan 0.000 0.245 300 P C 0.074 177.393 177.300 0.032 0.000 1.206 300 P CA 0.180 63.303 63.100 0.039 0.000 0.781 300 P CB 0.106 31.830 31.700 0.040 0.000 0.994 301 L N 2.081 123.328 121.223 0.040 0.000 2.466 301 L HA 0.278 4.617 4.340 -0.002 0.000 0.257 301 L C -1.646 175.225 176.870 0.003 0.000 1.189 301 L CA -2.189 52.665 54.840 0.022 0.000 0.813 301 L CB -0.504 41.564 42.059 0.014 0.000 1.118 301 L HN -0.126 nan 8.230 nan 0.000 0.471 302 P HA 0.098 nan 4.420 nan 0.000 0.268 302 P C -1.261 175.988 177.300 -0.085 0.000 1.204 302 P CA -0.146 62.920 63.100 -0.056 0.000 0.768 302 P CB 0.404 32.069 31.700 -0.060 0.000 0.842 303 R N 2.877 123.267 120.500 -0.184 0.000 3.179 303 R HA 0.239 4.578 4.340 -0.002 0.000 0.231 303 R C -2.440 173.572 176.300 -0.480 0.000 1.796 303 R CA -1.180 54.708 56.100 -0.353 0.000 1.233 303 R CB 0.127 30.412 30.300 -0.026 0.000 1.545 303 R HN 0.179 nan 8.270 nan 0.000 0.552 304 P HA -0.087 nan 4.420 nan 0.000 0.225 304 P C -0.235 176.877 177.300 -0.313 0.000 1.156 304 P CA 0.823 63.672 63.100 -0.418 0.000 0.787 304 P CB 0.061 31.548 31.700 -0.356 0.000 0.802 305 Y N -0.629 119.677 120.300 0.010 0.000 2.326 305 Y HA 0.401 4.950 4.550 -0.002 0.000 0.333 305 Y C 0.562 176.507 175.900 0.074 0.000 1.240 305 Y CA -2.599 55.521 58.100 0.033 0.000 1.365 305 Y CB -0.703 37.752 38.460 -0.008 0.000 1.289 305 Y HN -0.239 nan 8.280 nan 0.000 0.548 306 F N 3.084 123.109 119.950 0.126 0.000 2.543 306 F HA 0.369 4.894 4.527 -0.002 0.000 0.375 306 F C -0.869 174.966 175.800 0.058 0.000 1.075 306 F CA -0.595 57.438 58.000 0.055 0.000 1.225 306 F CB 0.111 39.107 39.000 -0.007 0.000 1.099 306 F HN 0.434 nan 8.300 nan 0.000 0.561 307 L N 6.756 127.732 121.223 -0.412 0.000 2.305 307 L HA 0.470 4.808 4.340 -0.002 0.000 0.284 307 L C 0.005 176.587 176.870 -0.481 0.000 1.013 307 L CA -0.180 54.496 54.840 -0.274 0.000 0.819 307 L CB 1.329 43.405 42.059 0.029 0.000 1.227 307 L HN 0.756 nan 8.230 nan 0.000 0.417 308 S N 2.098 117.600 115.700 -0.329 0.000 3.121 308 S HA 0.727 5.196 4.470 -0.002 0.000 0.324 308 S C -1.433 173.147 174.600 -0.033 0.000 1.192 308 S CA -0.476 57.586 58.200 -0.231 0.000 0.937 308 S CB 1.155 64.119 63.200 -0.393 0.000 1.336 308 S HN 0.322 nan 8.310 nan 0.000 0.664 309 F N 0.357 120.154 119.950 -0.255 0.000 2.579 309 F HA 0.883 5.409 4.527 -0.003 0.000 0.324 309 F C -0.057 175.513 175.800 -0.384 0.000 1.058 309 F CA -0.885 56.777 58.000 -0.562 0.000 0.944 309 F CB 1.783 40.025 39.000 -1.264 0.000 1.245 309 F HN 0.337 nan 8.300 nan 0.000 0.477 310 S N 1.758 117.319 115.700 -0.231 0.000 2.486 310 S HA 0.397 4.866 4.470 -0.002 0.000 0.144 310 S C -1.765 172.990 174.600 0.259 0.000 1.542 310 S CA -0.402 57.788 58.200 -0.017 0.000 1.262 310 S CB -0.680 62.517 63.200 -0.004 0.000 1.462 310 S HN 0.505 nan 8.310 nan 0.000 0.381 311 Y N 0.935 121.452 120.300 0.361 0.000 2.320 311 Y HA 0.747 5.295 4.550 -0.003 0.000 0.324 311 Y C 0.998 177.030 175.900 0.221 0.000 1.190 311 Y CA -0.662 57.601 58.100 0.272 0.000 1.215 311 Y CB 1.121 39.728 38.460 0.245 0.000 1.221 311 Y HN 0.457 nan 8.280 nan 0.000 0.486 312 A N 2.722 125.744 122.820 0.336 0.000 2.083 312 A HA 0.183 4.502 4.320 -0.002 0.000 0.210 312 A C 2.035 179.729 177.584 0.183 0.000 2.137 312 A CA 0.021 52.191 52.037 0.221 0.000 1.008 312 A CB -0.161 18.938 19.000 0.165 0.000 1.306 312 A HN 0.728 nan 8.150 nan 0.000 0.632 313 R N 0.174 120.752 120.500 0.130 0.000 2.083 313 R HA -0.074 4.264 4.340 -0.002 0.000 0.237 313 R C 2.044 178.378 176.300 0.057 0.000 1.137 313 R CA 1.370 57.521 56.100 0.085 0.000 0.951 313 R CB -0.420 29.911 30.300 0.052 0.000 0.851 313 R HN 0.484 nan 8.270 nan 0.000 0.434 314 A N 0.172 122.984 122.820 -0.013 0.000 2.248 314 A HA -0.009 4.309 4.320 -0.002 0.000 0.210 314 A C 1.660 179.264 177.584 0.033 0.000 1.174 314 A CA 0.832 52.806 52.037 -0.105 0.000 0.750 314 A CB -0.086 18.634 19.000 -0.466 0.000 0.780 314 A HN 0.243 nan 8.150 nan 0.000 0.478 315 L N -2.604 118.720 121.223 0.169 0.000 2.878 315 L HA 0.116 4.454 4.340 -0.002 0.000 0.253 315 L C 1.906 178.964 176.870 0.315 0.000 1.135 315 L CA 0.345 55.347 54.840 0.271 0.000 0.943 315 L CB 0.286 42.592 42.059 0.411 0.000 1.307 315 L HN 0.406 nan 8.230 nan 0.000 0.545 316 Q N -1.790 118.141 119.800 0.220 0.000 2.280 316 Q HA 0.073 4.411 4.340 -0.002 0.000 0.244 316 Q C 1.917 178.021 176.000 0.173 0.000 0.847 316 Q CA 0.306 56.227 55.803 0.196 0.000 0.945 316 Q CB 0.913 29.765 28.738 0.189 0.000 1.115 316 Q HN 0.200 nan 8.270 nan 0.000 0.513 317 S N 1.663 117.444 115.700 0.136 0.000 2.404 317 S HA -0.271 4.198 4.470 -0.002 0.000 0.230 317 S C 2.123 176.793 174.600 0.117 0.000 1.046 317 S CA 2.376 60.640 58.200 0.107 0.000 1.135 317 S CB -0.308 62.934 63.200 0.070 0.000 1.056 317 S HN 0.574 nan 8.310 nan 0.000 0.426 318 S N 1.306 117.077 115.700 0.119 0.000 2.387 318 S HA 0.172 4.641 4.470 -0.002 0.000 0.226 318 S C 2.112 176.803 174.600 0.152 0.000 1.026 318 S CA 1.101 59.372 58.200 0.119 0.000 0.972 318 S CB -0.881 62.385 63.200 0.111 0.000 0.814 318 S HN 0.710 nan 8.310 nan 0.000 0.477 319 A N 1.325 124.256 122.820 0.184 0.000 2.019 319 A HA 0.094 4.412 4.320 -0.002 0.000 0.219 319 A C 2.177 179.887 177.584 0.211 0.000 1.164 319 A CA 1.449 53.607 52.037 0.202 0.000 0.644 319 A CB -0.722 18.422 19.000 0.240 0.000 0.805 319 A HN 0.526 nan 8.150 nan 0.000 0.449 320 L N -0.358 120.996 121.223 0.218 0.000 2.095 320 L HA 0.012 4.351 4.340 -0.002 0.000 0.204 320 L C 2.228 179.260 176.870 0.270 0.000 1.080 320 L CA 2.287 57.302 54.840 0.293 0.000 0.759 320 L CB -0.536 41.672 42.059 0.248 0.000 0.914 320 L HN 0.439 nan 8.230 nan 0.000 0.439 321 K N -0.544 119.960 120.400 0.174 0.000 2.026 321 K HA -0.169 4.150 4.320 -0.002 0.000 0.208 321 K C 1.970 178.637 176.600 0.111 0.000 1.048 321 K CA 1.458 57.814 56.287 0.114 0.000 0.929 321 K CB -0.229 32.321 32.500 0.083 0.000 0.713 321 K HN 0.381 nan 8.250 nan 0.000 0.439 322 A N 0.426 123.331 122.820 0.141 0.000 1.972 322 A HA -0.187 4.132 4.320 -0.002 0.000 0.219 322 A C 1.868 179.557 177.584 0.176 0.000 1.169 322 A CA 1.415 53.531 52.037 0.132 0.000 0.635 322 A CB -0.937 18.145 19.000 0.138 0.000 0.810 322 A HN 0.732 nan 8.150 nan 0.000 0.446 323 W N -0.044 121.268 121.300 0.020 0.000 2.379 323 W HA 0.132 4.790 4.660 -0.004 0.000 0.307 323 W C 1.884 178.386 176.519 -0.030 0.000 1.200 323 W CA 2.207 59.553 57.345 0.001 0.000 1.297 323 W CB -0.539 28.927 29.460 0.011 0.000 1.140 323 W HN 0.650 nan 8.180 nan 0.000 0.507 324 G N -0.511 108.217 108.800 -0.121 0.000 2.480 324 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.246 324 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.246 324 G C 1.430 175.860 174.900 -0.783 0.000 1.073 324 G CA 1.858 46.753 45.100 -0.342 0.000 0.643 324 G HN 1.532 nan 8.290 nan 0.000 0.525 325 G N -0.455 107.368 108.800 -1.629 0.000 3.465 325 G HA2 -0.045 3.914 3.960 -0.002 0.000 0.196 325 G HA3 -0.045 3.914 3.960 -0.002 0.000 0.196 325 G C 0.294 174.365 174.900 -1.381 0.000 1.170 325 G CA 0.846 44.721 45.100 -2.042 0.000 0.887 325 G HN 1.135 nan 8.290 nan 0.000 0.444 326 K N 1.575 121.509 120.400 -0.776 0.000 2.355 326 K HA 0.330 4.649 4.320 -0.002 0.000 0.270 326 K C 1.637 178.117 176.600 -0.201 0.000 1.003 326 K CA 0.673 56.735 56.287 -0.375 0.000 0.957 326 K CB 0.857 33.212 32.500 -0.241 0.000 0.939 326 K HN 0.346 nan 8.250 nan 0.000 0.482 327 E N 1.668 121.860 120.200 -0.013 0.000 2.515 327 E HA -0.149 4.200 4.350 -0.002 0.000 0.201 327 E C 1.000 177.653 176.600 0.088 0.000 1.071 327 E CA 1.322 57.798 56.400 0.126 0.000 0.880 327 E CB -0.050 29.712 29.700 0.103 0.000 0.828 327 E HN 0.575 nan 8.360 nan 0.000 0.540 328 S N -0.279 115.431 115.700 0.018 0.000 2.377 328 S HA 0.019 4.487 4.470 -0.002 0.000 0.223 328 S C 1.966 176.595 174.600 0.047 0.000 1.030 328 S CA 0.414 58.624 58.200 0.018 0.000 0.970 328 S CB -0.744 62.443 63.200 -0.021 0.000 0.830 328 S HN 0.365 nan 8.310 nan 0.000 0.473 329 G N 0.867 109.691 108.800 0.041 0.000 3.327 329 G HA2 0.349 4.307 3.960 -0.002 0.000 0.240 329 G HA3 0.349 4.307 3.960 -0.002 0.000 0.240 329 G C 0.884 175.936 174.900 0.253 0.000 1.222 329 G CA -0.073 45.085 45.100 0.097 0.000 0.871 329 G HN 0.385 nan 8.290 nan 0.000 0.525 330 L N 0.936 122.318 121.223 0.266 0.000 2.072 330 L HA 0.223 4.561 4.340 -0.002 0.000 0.205 330 L C 2.857 179.826 176.870 0.166 0.000 1.079 330 L CA 2.149 57.160 54.840 0.284 0.000 0.752 330 L CB -0.375 41.811 42.059 0.212 0.000 0.906 330 L HN 0.194 nan 8.230 nan 0.000 0.436 331 A N -0.633 122.265 122.820 0.130 0.000 1.930 331 A HA -0.029 4.290 4.320 -0.002 0.000 0.217 331 A C 2.380 180.032 177.584 0.114 0.000 1.175 331 A CA 1.524 53.625 52.037 0.106 0.000 0.627 331 A CB -0.997 18.053 19.000 0.084 0.000 0.815 331 A HN 0.524 nan 8.150 nan 0.000 0.443 332 A N -0.676 122.215 122.820 0.119 0.000 2.014 332 A HA 0.249 4.567 4.320 -0.002 0.000 0.218 332 A C 2.262 179.934 177.584 0.146 0.000 1.163 332 A CA 1.610 53.715 52.037 0.114 0.000 0.652 332 A CB -0.984 18.074 19.000 0.095 0.000 0.808 332 A HN 0.609 nan 8.150 nan 0.000 0.449 333 G N -0.284 108.626 108.800 0.183 0.000 2.404 333 G HA2 -0.142 3.817 3.960 -0.002 0.000 0.213 333 G HA3 -0.142 3.817 3.960 -0.002 0.000 0.213 333 G C 1.627 176.623 174.900 0.160 0.000 1.189 333 G CA 0.492 45.707 45.100 0.192 0.000 0.796 333 G HN 0.524 nan 8.290 nan 0.000 0.532 334 R N -0.139 120.441 120.500 0.134 0.000 2.328 334 R HA 0.124 4.463 4.340 -0.002 0.000 0.207 334 R C 2.397 178.834 176.300 0.229 0.000 1.056 334 R CA 0.380 56.587 56.100 0.179 0.000 1.016 334 R CB -0.055 30.321 30.300 0.126 0.000 0.872 334 R HN 0.251 nan 8.270 nan 0.000 0.471 335 R N 0.362 120.972 120.500 0.184 0.000 2.112 335 R HA 0.068 4.407 4.340 -0.002 0.000 0.216 335 R C 1.968 178.376 176.300 0.179 0.000 1.080 335 R CA 0.933 57.130 56.100 0.161 0.000 0.996 335 R CB 0.050 30.419 30.300 0.114 0.000 0.902 335 R HN 0.155 nan 8.270 nan 0.000 0.449 336 A N 0.139 123.072 122.820 0.188 0.000 2.066 336 A HA -0.115 4.204 4.320 -0.002 0.000 0.218 336 A C 1.708 179.449 177.584 0.262 0.000 1.157 336 A CA 0.649 52.806 52.037 0.200 0.000 0.670 336 A CB -0.445 18.660 19.000 0.174 0.000 0.804 336 A HN 0.446 nan 8.150 nan 0.000 0.453 337 F N 0.421 120.442 119.950 0.118 0.000 2.094 337 F HA 0.030 4.556 4.527 -0.001 0.000 0.291 337 F C 1.778 177.657 175.800 0.133 0.000 1.109 337 F CA 1.254 59.319 58.000 0.108 0.000 1.221 337 F CB -0.538 38.508 39.000 0.076 0.000 1.014 337 F HN 0.104 nan 8.300 nan 0.000 0.473 338 L N -0.090 121.141 121.223 0.013 0.000 2.187 338 L HA -0.266 4.073 4.340 -0.002 0.000 0.213 338 L C 2.507 179.322 176.870 -0.092 0.000 1.100 338 L CA 1.734 56.554 54.840 -0.033 0.000 0.765 338 L CB -0.867 41.315 42.059 0.205 0.000 0.904 338 L HN 0.336 nan 8.230 nan 0.000 0.437 339 H N -0.180 118.839 119.070 -0.086 0.000 2.363 339 H HA -0.051 4.503 4.556 -0.003 0.000 0.301 339 H C 2.394 177.620 175.328 -0.171 0.000 1.074 339 H CA 1.329 57.316 56.048 -0.102 0.000 1.354 339 H CB 0.204 29.952 29.762 -0.024 0.000 1.397 339 H HN -0.003 nan 8.280 nan 0.000 0.516 340 R N 0.086 120.435 120.500 -0.252 0.000 2.092 340 R HA 0.014 4.353 4.340 -0.002 0.000 0.231 340 R C 2.368 178.417 176.300 -0.419 0.000 1.119 340 R CA 0.958 56.881 56.100 -0.294 0.000 0.970 340 R CB -0.537 29.720 30.300 -0.072 0.000 0.864 340 R HN 0.456 nan 8.270 nan 0.000 0.440 341 A N 0.926 123.442 122.820 -0.507 0.000 1.969 341 A HA -0.138 4.180 4.320 -0.002 0.000 0.218 341 A C 2.191 179.313 177.584 -0.771 0.000 1.169 341 A CA 1.071 52.791 52.037 -0.530 0.000 0.635 341 A CB -0.345 18.359 19.000 -0.493 0.000 0.810 341 A HN 0.191 nan 8.150 nan 0.000 0.445 342 R N -1.240 118.663 120.500 -0.995 0.000 2.093 342 R HA -0.017 4.322 4.340 -0.002 0.000 0.224 342 R C 1.856 177.826 176.300 -0.550 0.000 1.101 342 R CA 1.159 56.569 56.100 -1.149 0.000 0.979 342 R CB -0.203 29.604 30.300 -0.822 0.000 0.877 342 R HN 0.363 nan 8.270 nan 0.000 0.441 343 M N 0.970 120.285 119.600 -0.474 0.000 2.159 343 M HA -0.121 4.358 4.480 -0.002 0.000 0.263 343 M C 1.486 177.659 176.300 -0.212 0.000 1.063 343 M CA 1.418 56.582 55.300 -0.227 0.000 1.110 343 M CB -1.002 31.457 32.600 -0.236 0.000 1.374 343 M HN 0.168 nan 8.290 nan 0.000 0.411 344 N N -0.314 118.137 118.700 -0.415 0.000 2.354 344 N HA -0.069 4.670 4.740 -0.002 0.000 0.179 344 N C 1.863 177.210 175.510 -0.271 0.000 1.021 344 N CA 1.040 53.764 53.050 -0.543 0.000 0.887 344 N CB -0.130 37.608 38.487 -1.248 0.000 0.974 344 N HN 0.291 nan 8.380 nan 0.000 0.437 345 S N 0.587 116.191 115.700 -0.161 0.000 2.383 345 S HA -0.005 4.464 4.470 -0.002 0.000 0.227 345 S C 1.887 176.540 174.600 0.088 0.000 1.026 345 S CA 0.694 58.961 58.200 0.111 0.000 0.981 345 S CB 0.035 63.317 63.200 0.137 0.000 0.818 345 S HN 0.078 nan 8.310 nan 0.000 0.472 346 M N 1.215 120.825 119.600 0.018 0.000 2.175 346 M HA 0.097 4.576 4.480 -0.002 0.000 0.264 346 M C 2.512 178.871 176.300 0.098 0.000 1.063 346 M CA 1.359 56.701 55.300 0.070 0.000 1.119 346 M CB -1.812 30.834 32.600 0.076 0.000 1.377 346 M HN 0.492 nan 8.290 nan 0.000 0.415 347 A N -0.306 122.551 122.820 0.062 0.000 1.902 347 A HA -0.194 4.125 4.320 -0.002 0.000 0.217 347 A C 2.179 179.793 177.584 0.049 0.000 1.181 347 A CA 1.477 53.532 52.037 0.031 0.000 0.623 347 A CB -0.741 18.186 19.000 -0.122 0.000 0.818 347 A HN 0.463 nan 8.150 nan 0.000 0.443 348 Q N 0.019 119.862 119.800 0.072 0.000 2.152 348 Q HA -0.128 4.211 4.340 -0.002 0.000 0.206 348 Q C 1.752 177.764 176.000 0.021 0.000 0.985 348 Q CA 1.594 57.422 55.803 0.041 0.000 0.863 348 Q CB -0.305 28.491 28.738 0.097 0.000 0.904 348 Q HN 0.709 nan 8.270 nan 0.000 0.422 349 L N -1.076 120.188 121.223 0.067 0.000 2.591 349 L HA 0.130 4.469 4.340 -0.002 0.000 0.228 349 L C 1.288 178.196 176.870 0.064 0.000 1.133 349 L CA 0.467 55.349 54.840 0.069 0.000 0.880 349 L CB -0.151 41.959 42.059 0.085 0.000 1.033 349 L HN 0.379 nan 8.230 nan 0.000 0.450 350 G N 0.854 109.695 108.800 0.069 0.000 2.153 350 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.252 350 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.252 350 G C 0.692 175.645 174.900 0.088 0.000 0.994 350 G CA 0.395 45.542 45.100 0.077 0.000 0.698 350 G HN 0.464 nan 8.290 nan 0.000 0.521 351 K N -0.714 119.743 120.400 0.094 0.000 2.455 351 K HA 0.220 4.539 4.320 -0.002 0.000 0.206 351 K C 0.492 177.143 176.600 0.085 0.000 1.027 351 K CA -0.712 55.620 56.287 0.075 0.000 1.113 351 K CB 0.563 33.096 32.500 0.056 0.000 0.850 351 K HN 0.459 nan 8.250 nan 0.000 0.503 352 Y N 2.717 123.012 120.300 -0.008 0.000 2.610 352 Y HA -0.043 4.505 4.550 -0.002 0.000 0.332 352 Y C -0.496 175.394 175.900 -0.017 0.000 1.201 352 Y CA 0.215 58.299 58.100 -0.027 0.000 1.465 352 Y CB 0.496 38.934 38.460 -0.036 0.000 1.283 352 Y HN -0.164 nan 8.280 nan 0.000 0.563 353 K N 6.394 126.351 120.400 -0.740 0.000 2.449 353 K HA 0.205 4.524 4.320 -0.002 0.000 0.257 353 K C 0.521 176.586 176.600 -0.891 0.000 0.989 353 K CA -0.855 55.081 56.287 -0.586 0.000 0.916 353 K CB 1.608 33.935 32.500 -0.290 0.000 1.136 353 K HN 0.559 nan 8.250 nan 0.000 0.439 354 R N 1.770 121.868 120.500 -0.670 0.000 2.159 354 R HA -0.149 4.190 4.340 -0.002 0.000 0.237 354 R C 1.628 177.808 176.300 -0.200 0.000 1.131 354 R CA 2.294 58.175 56.100 -0.364 0.000 0.982 354 R CB -0.449 29.829 30.300 -0.037 0.000 0.868 354 R HN 0.674 nan 8.270 nan 0.000 0.453 355 S N -0.786 114.808 115.700 -0.177 0.000 2.442 355 S HA -0.082 4.386 4.470 -0.002 0.000 0.236 355 S C 0.925 175.475 174.600 -0.083 0.000 1.007 355 S CA 1.241 59.382 58.200 -0.098 0.000 0.965 355 S CB -0.089 63.063 63.200 -0.080 0.000 0.773 355 S HN 0.280 nan 8.310 nan 0.000 0.504 356 D N 1.265 121.589 120.400 -0.127 0.000 2.339 356 D HA 0.265 4.904 4.640 -0.002 0.000 0.217 356 D C -0.277 176.061 176.300 0.062 0.000 1.050 356 D CA 0.251 54.224 54.000 -0.045 0.000 0.856 356 D CB -0.059 40.702 40.800 -0.065 0.000 0.922 356 D HN 0.356 nan 8.370 nan 0.000 0.518 357 D N 0.871 121.291 120.400 0.035 0.000 2.181 357 D HA 0.098 4.736 4.640 -0.002 0.000 0.248 357 D C -0.627 175.735 176.300 0.103 0.000 1.020 357 D CA -0.652 53.447 54.000 0.166 0.000 0.891 357 D CB 1.344 42.264 40.800 0.199 0.000 1.187 357 D HN -0.025 nan 8.370 nan 0.000 0.443 358 D N 0.314 120.783 120.400 0.115 0.000 2.571 358 D HA 0.127 4.765 4.640 -0.002 0.000 0.231 358 D C 0.239 176.560 176.300 0.035 0.000 1.133 358 D CA -0.285 53.741 54.000 0.044 0.000 0.862 358 D CB 0.437 41.259 40.800 0.037 0.000 1.179 358 D HN 0.215 nan 8.370 nan 0.000 0.474 359 A N 2.114 124.944 122.820 0.016 0.000 2.281 359 A HA 0.279 4.597 4.320 -0.002 0.000 0.231 359 A C 0.451 178.041 177.584 0.009 0.000 1.317 359 A CA -0.244 51.800 52.037 0.011 0.000 0.959 359 A CB -0.473 18.529 19.000 0.003 0.000 0.900 359 A HN 0.393 nan 8.150 nan 0.000 0.497 360 S N -0.847 114.861 115.700 0.013 0.000 2.599 360 S HA 0.505 4.973 4.470 -0.002 0.000 0.269 360 S C -1.109 173.496 174.600 0.009 0.000 1.135 360 S CA -0.292 57.913 58.200 0.008 0.000 1.027 360 S CB 1.081 64.285 63.200 0.007 0.000 1.129 360 S HN 0.392 nan 8.310 nan 0.000 0.458 361 S N 2.867 118.567 115.700 0.000 0.000 2.668 361 S HA 0.643 5.112 4.470 -0.002 0.000 0.277 361 S C -0.661 173.932 174.600 -0.013 0.000 1.170 361 S CA -0.469 57.727 58.200 -0.006 0.000 0.994 361 S CB 1.083 64.271 63.200 -0.020 0.000 1.051 361 S HN 0.849 nan 8.310 nan 0.000 0.484 362 S N 3.286 118.984 115.700 -0.003 0.000 2.578 362 S HA 0.649 5.118 4.470 -0.002 0.000 0.283 362 S C 0.355 174.958 174.600 0.004 0.000 1.195 362 S CA -0.632 57.569 58.200 0.002 0.000 1.050 362 S CB 1.527 64.733 63.200 0.011 0.000 1.012 362 S HN 0.784 nan 8.310 nan 0.000 0.511 363 S N 1.100 116.808 115.700 0.013 0.000 2.561 363 S HA 0.051 4.519 4.470 -0.002 0.000 0.294 363 S C 0.424 175.055 174.600 0.052 0.000 1.294 363 S CA -0.364 57.856 58.200 0.034 0.000 1.055 363 S CB -0.511 62.728 63.200 0.065 0.000 0.819 363 S HN 0.679 nan 8.310 nan 0.000 0.503 364 L N 4.321 125.579 121.223 0.059 0.000 2.872 364 L HA 0.290 4.629 4.340 -0.002 0.000 0.245 364 L C -0.019 176.904 176.870 0.089 0.000 1.211 364 L CA -0.427 54.444 54.840 0.052 0.000 1.013 364 L CB -0.271 41.803 42.059 0.025 0.000 1.326 364 L HN 0.701 nan 8.230 nan 0.000 0.525 365 Y N 1.600 121.899 120.300 -0.001 0.000 2.301 365 Y HA 0.464 5.013 4.550 -0.002 0.000 0.328 365 Y C 0.040 175.945 175.900 0.009 0.000 1.242 365 Y CA -0.783 57.323 58.100 0.009 0.000 1.323 365 Y CB 0.990 39.455 38.460 0.009 0.000 1.266 365 Y HN -0.098 nan 8.280 nan 0.000 0.527 366 V N 0.000 119.316 119.914 -0.997 0.000 2.409 366 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 366 V CA 0.000 61.839 62.300 -0.768 0.000 1.235 366 V CB 0.000 31.622 31.823 -0.335 0.000 1.184 366 V HN 0.000 nan 8.190 nan 0.000 0.556