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 2hvs_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMFKKYSSLE NHYNSKFIEK LYSLGLTGGE WVAREKIHGT NFSLIIERDK DATA SEQUENCE VTCAKRTGPI LPAEDFFGYE IILKNYADSI KAVQDIMETS AVVSYQVFGE DATA SEQUENCE FAGPGIQKNV DYGDKDFYVF DIIVTTESGD VTYVDDYMME SFCNTFKFKM DATA SEQUENCE APLLGRGKFE ELIKLPNDLD SVVQDYNFTV DHAGLVDANK CVWNAEAKGE DATA SEQUENCE VFTAEGYVLK PCYPSWLRNG NRVAIKCKNS KFXXXXXXXX XXXXXXELSE DATA SEQUENCE ADNKLVGILA CYVTLNRVNN VISKIGEIGP KDFGKVMGLT VQDILEETSR DATA SEQUENCE EGITLTQADN PSLIKKELVK MVQDVLRPAW IEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.633 174.600 0.054 0.000 1.055 0 S CA 0.000 58.221 58.200 0.035 0.000 1.107 0 S CB 0.000 63.203 63.200 0.005 0.000 0.593 1 M N 2.092 121.710 119.600 0.030 0.000 2.549 1 M HA 0.363 4.843 4.480 0.000 0.000 0.260 1 M C 0.603 176.908 176.300 0.009 0.000 1.076 1 M CA 0.350 55.647 55.300 -0.004 0.000 1.090 1 M CB -1.511 31.065 32.600 -0.041 0.000 1.418 1 M HN 0.515 nan 8.290 nan 0.000 0.486 2 F N 3.188 123.099 119.950 -0.065 0.000 2.623 2 F HA -0.002 4.525 4.527 0.000 0.000 0.383 2 F C 0.259 176.064 175.800 0.008 0.000 1.077 2 F CA 0.663 58.634 58.000 -0.048 0.000 1.268 2 F CB 0.348 39.315 39.000 -0.054 0.000 1.053 2 F HN -0.155 nan 8.300 nan 0.000 0.571 3 K N 6.361 126.172 120.400 -0.982 0.000 2.471 3 K HA 0.163 4.483 4.320 0.000 0.000 0.252 3 K C -0.996 175.078 176.600 -0.878 0.000 0.938 3 K CA -0.999 54.907 56.287 -0.634 0.000 0.796 3 K CB 1.917 34.282 32.500 -0.225 0.000 1.161 3 K HN 0.670 nan 8.250 nan 0.000 0.425 4 K N 3.270 123.381 120.400 -0.480 0.000 2.436 4 K HA -0.012 4.308 4.320 0.000 0.000 0.282 4 K C -0.319 176.277 176.600 -0.006 0.000 1.044 4 K CA -0.185 56.070 56.287 -0.053 0.000 1.028 4 K CB 0.176 32.809 32.500 0.221 0.000 0.919 4 K HN 0.390 nan 8.250 nan 0.000 0.474 5 Y N 4.319 124.510 120.300 -0.183 0.000 2.811 5 Y HA -0.134 4.416 4.550 0.000 0.000 0.334 5 Y C 0.193 176.022 175.900 -0.119 0.000 1.247 5 Y CA 0.437 58.266 58.100 -0.453 0.000 1.526 5 Y CB 0.229 38.326 38.460 -0.604 0.000 1.284 5 Y HN 0.765 nan 8.280 nan 0.000 0.586 6 S N 3.455 118.728 115.700 -0.711 0.000 2.563 6 S HA 0.247 4.717 4.470 0.000 0.000 0.269 6 S C -0.008 174.168 174.600 -0.707 0.000 1.364 6 S CA -0.302 57.545 58.200 -0.587 0.000 1.010 6 S CB 0.112 62.916 63.200 -0.660 0.000 0.877 6 S HN 0.872 nan 8.310 nan 0.000 0.549 7 S N 0.698 116.155 115.700 -0.404 0.000 2.593 7 S HA 0.743 5.213 4.470 0.000 0.000 0.297 7 S C -0.382 174.005 174.600 -0.354 0.000 1.112 7 S CA -1.117 56.898 58.200 -0.308 0.000 1.043 7 S CB 0.491 63.583 63.200 -0.180 0.000 1.054 7 S HN 0.678 nan 8.310 nan 0.000 0.516 8 L N 0.777 121.820 121.223 -0.301 0.000 2.332 8 L HA 0.663 5.003 4.340 0.000 0.000 0.269 8 L C -0.063 176.591 176.870 -0.360 0.000 1.016 8 L CA -1.055 53.592 54.840 -0.322 0.000 0.809 8 L CB 0.966 42.878 42.059 -0.245 0.000 1.280 8 L HN 0.554 nan 8.230 nan 0.000 0.447 9 E N 1.179 121.104 120.200 -0.459 0.000 2.179 9 E HA 0.299 4.649 4.350 0.000 0.000 0.275 9 E C -0.960 175.421 176.600 -0.364 0.000 0.945 9 E CA -0.756 55.314 56.400 -0.550 0.000 0.792 9 E CB 1.383 30.395 29.700 -1.146 0.000 1.125 9 E HN 0.377 nan 8.360 nan 0.000 0.397 10 N N 2.521 120.971 118.700 -0.416 0.000 2.454 10 N HA -0.060 4.680 4.740 0.000 0.000 0.254 10 N C 1.348 176.589 175.510 -0.447 0.000 1.228 10 N CA 0.144 52.862 53.050 -0.554 0.000 0.900 10 N CB 0.570 38.326 38.487 -1.218 0.000 1.089 10 N HN 0.546 nan 8.380 nan 0.000 0.449 11 H N 2.594 121.442 119.070 -0.370 0.000 2.387 11 H HA -0.195 4.361 4.556 0.000 0.000 0.299 11 H C 1.269 176.559 175.328 -0.064 0.000 1.099 11 H CA 1.579 57.537 56.048 -0.149 0.000 1.315 11 H CB -0.658 29.038 29.762 -0.109 0.000 1.380 11 H HN 0.786 nan 8.280 nan 0.000 0.513 12 Y N 0.948 120.845 120.300 -0.672 0.000 2.583 12 Y HA 0.129 4.679 4.550 0.000 0.000 0.293 12 Y C 0.872 176.679 175.900 -0.156 0.000 1.157 12 Y CA -0.394 57.457 58.100 -0.414 0.000 1.315 12 Y CB -0.727 37.436 38.460 -0.495 0.000 1.021 12 Y HN 0.069 nan 8.280 nan 0.000 0.536 13 N N 1.619 120.229 118.700 -0.151 0.000 2.671 13 N HA -0.043 4.697 4.740 0.000 0.000 0.274 13 N C 0.936 176.494 175.510 0.080 0.000 1.188 13 N CA 0.408 53.456 53.050 -0.003 0.000 1.065 13 N CB 0.555 38.974 38.487 -0.112 0.000 1.415 13 N HN 0.381 nan 8.380 nan 0.000 0.511 14 S N 3.461 119.220 115.700 0.099 0.000 2.387 14 S HA -0.164 4.306 4.470 0.000 0.000 0.230 14 S C 1.493 176.158 174.600 0.110 0.000 1.035 14 S CA 1.347 59.611 58.200 0.106 0.000 1.014 14 S CB 0.179 63.431 63.200 0.087 0.000 0.836 14 S HN 0.645 nan 8.310 nan 0.000 0.466 15 K N 0.162 120.626 120.400 0.106 0.000 2.001 15 K HA -0.198 4.122 4.320 0.000 0.000 0.223 15 K C 1.731 178.408 176.600 0.129 0.000 1.055 15 K CA 2.006 58.355 56.287 0.104 0.000 0.965 15 K CB -0.669 31.895 32.500 0.106 0.000 0.730 15 K HN 0.347 nan 8.250 nan 0.000 0.449 16 F N 1.994 121.937 119.950 -0.011 0.000 2.065 16 F HA -0.217 4.310 4.527 0.000 0.000 0.298 16 F C 1.973 177.754 175.800 -0.031 0.000 1.112 16 F CA 1.389 59.372 58.000 -0.029 0.000 1.212 16 F CB -0.210 38.760 39.000 -0.050 0.000 0.975 16 F HN -0.034 nan 8.300 nan 0.000 0.476 17 I N 0.307 120.944 120.570 0.111 0.000 2.623 17 I HA -0.229 3.941 4.170 0.000 0.000 0.261 17 I C 1.959 178.081 176.117 0.009 0.000 1.204 17 I CA 1.238 62.548 61.300 0.017 0.000 1.444 17 I CB -1.353 36.743 38.000 0.160 0.000 1.094 17 I HN 0.313 nan 8.210 nan 0.000 0.451 18 E N 0.925 121.144 120.200 0.031 0.000 2.110 18 E HA -0.034 4.316 4.350 0.000 0.000 0.193 18 E C 2.060 178.650 176.600 -0.016 0.000 0.950 18 E CA 0.345 56.791 56.400 0.078 0.000 0.840 18 E CB -0.112 29.627 29.700 0.063 0.000 0.809 18 E HN 0.395 nan 8.360 nan 0.000 0.465 19 K N 1.069 121.413 120.400 -0.093 0.000 2.077 19 K HA -0.151 4.169 4.320 0.000 0.000 0.213 19 K C 2.306 178.785 176.600 -0.203 0.000 1.051 19 K CA 1.354 57.558 56.287 -0.138 0.000 0.929 19 K CB -0.314 32.077 32.500 -0.182 0.000 0.715 19 K HN 0.052 nan 8.250 nan 0.000 0.451 20 L N -0.778 120.231 121.223 -0.357 0.000 2.046 20 L HA -0.194 4.146 4.340 0.000 0.000 0.208 20 L C 2.303 179.008 176.870 -0.275 0.000 1.077 20 L CA 1.405 56.005 54.840 -0.400 0.000 0.747 20 L CB -0.570 41.119 42.059 -0.616 0.000 0.896 20 L HN 0.225 nan 8.230 nan 0.000 0.432 21 Y N 0.440 120.598 120.300 -0.237 0.000 2.274 21 Y HA -0.283 4.267 4.550 0.000 0.000 0.290 21 Y C 3.082 178.914 175.900 -0.113 0.000 1.145 21 Y CA 1.213 59.209 58.100 -0.174 0.000 1.203 21 Y CB 0.014 38.395 38.460 -0.132 0.000 0.984 21 Y HN 0.339 nan 8.280 nan 0.000 0.533 22 S N 0.043 115.777 115.700 0.056 0.000 2.348 22 S HA -0.142 4.328 4.470 0.000 0.000 0.219 22 S C 1.547 176.144 174.600 -0.005 0.000 1.033 22 S CA 0.865 59.075 58.200 0.018 0.000 0.974 22 S CB -0.912 62.288 63.200 -0.001 0.000 0.868 22 S HN 0.433 nan 8.310 nan 0.000 0.459 23 L N 1.931 123.132 121.223 -0.037 0.000 2.675 23 L HA 0.251 4.591 4.340 0.000 0.000 0.238 23 L C 1.778 178.627 176.870 -0.034 0.000 1.155 23 L CA 0.273 55.089 54.840 -0.040 0.000 0.881 23 L CB -1.178 40.843 42.059 -0.063 0.000 1.008 23 L HN 0.649 nan 8.230 nan 0.000 0.443 24 G N 0.345 109.132 108.800 -0.022 0.000 2.269 24 G HA2 -0.319 3.641 3.960 0.000 0.000 0.277 24 G HA3 -0.319 3.641 3.960 0.000 0.000 0.277 24 G C 0.910 175.795 174.900 -0.024 0.000 1.008 24 G CA 0.564 45.660 45.100 -0.006 0.000 0.774 24 G HN 0.446 nan 8.290 nan 0.000 0.511 25 L N 0.314 121.493 121.223 -0.072 0.000 2.275 25 L HA -0.021 4.319 4.340 0.000 0.000 0.215 25 L C 2.980 179.882 176.870 0.053 0.000 1.119 25 L CA 1.718 56.535 54.840 -0.039 0.000 0.790 25 L CB -0.541 41.456 42.059 -0.102 0.000 0.919 25 L HN 0.523 nan 8.230 nan 0.000 0.443 26 T N -2.750 111.701 114.554 -0.172 0.000 3.155 26 T HA 0.052 4.402 4.350 0.000 0.000 0.264 26 T C 1.068 175.760 174.700 -0.013 0.000 1.160 26 T CA 0.301 62.148 62.100 -0.423 0.000 1.075 26 T CB -0.542 67.669 68.868 -1.095 0.000 0.921 26 T HN 0.291 nan 8.240 nan 0.000 0.533 27 G N 0.108 108.996 108.800 0.146 0.000 2.535 27 G HA2 0.534 4.494 3.960 0.000 0.000 0.282 27 G HA3 0.534 4.494 3.960 0.000 0.000 0.282 27 G C 0.587 175.682 174.900 0.325 0.000 1.350 27 G CA -0.235 44.977 45.100 0.187 0.000 1.039 27 G HN 1.016 nan 8.290 nan 0.000 0.509 28 G N -0.960 107.979 108.800 0.232 0.000 2.752 28 G HA2 -0.089 3.871 3.960 0.000 0.000 0.234 28 G HA3 -0.089 3.871 3.960 0.000 0.000 0.234 28 G C 0.038 175.163 174.900 0.375 0.000 1.367 28 G CA 0.192 45.436 45.100 0.240 0.000 0.879 28 G HN 1.140 nan 8.290 nan 0.000 0.563 29 E N -0.624 119.781 120.200 0.342 0.000 2.229 29 E HA 0.493 4.843 4.350 0.000 0.000 0.283 29 E C -0.878 175.934 176.600 0.354 0.000 1.030 29 E CA -0.602 56.024 56.400 0.377 0.000 0.836 29 E CB 1.014 30.939 29.700 0.375 0.000 1.068 29 E HN 0.436 nan 8.360 nan 0.000 0.401 30 W N 2.176 123.551 121.300 0.125 0.000 2.578 30 W HA 0.495 5.155 4.660 0.000 0.000 0.353 30 W C -0.617 175.921 176.519 0.032 0.000 1.088 30 W CA -0.781 56.618 57.345 0.091 0.000 1.235 30 W CB 1.803 31.353 29.460 0.149 0.000 1.362 30 W HN 0.338 nan 8.180 nan 0.000 0.592 31 V N 2.264 122.289 119.914 0.185 0.000 2.638 31 V HA 0.853 4.973 4.120 0.000 0.000 0.306 31 V C -0.971 175.196 176.094 0.121 0.000 1.052 31 V CA -0.903 61.441 62.300 0.073 0.000 0.885 31 V CB 1.311 33.086 31.823 -0.079 0.000 0.999 31 V HN 0.630 nan 8.190 nan 0.000 0.424 32 A N 7.113 129.989 122.820 0.093 0.000 2.330 32 A HA 0.971 5.291 4.320 0.000 0.000 0.327 32 A C -0.391 177.236 177.584 0.071 0.000 1.155 32 A CA -0.746 51.357 52.037 0.110 0.000 0.803 32 A CB 1.204 20.211 19.000 0.011 0.000 1.208 32 A HN 0.866 nan 8.150 nan 0.000 0.477 33 R N 0.876 121.440 120.500 0.106 0.000 2.698 33 R HA 0.303 4.643 4.340 0.000 0.000 0.275 33 R C -0.862 175.490 176.300 0.088 0.000 1.001 33 R CA -0.770 55.373 56.100 0.070 0.000 0.896 33 R CB 2.260 32.589 30.300 0.048 0.000 1.218 33 R HN 0.933 nan 8.270 nan 0.000 0.462 34 E N 2.618 122.843 120.200 0.042 0.000 2.465 34 E HA -0.090 4.260 4.350 0.000 0.000 0.260 34 E C -0.713 175.903 176.600 0.027 0.000 0.980 34 E CA 0.273 56.698 56.400 0.042 0.000 0.927 34 E CB 0.715 30.399 29.700 -0.028 0.000 0.934 34 E HN 0.254 nan 8.360 nan 0.000 0.459 35 K N 5.896 126.328 120.400 0.054 0.000 2.273 35 K HA 0.176 4.496 4.320 0.000 0.000 0.287 35 K C -0.572 176.067 176.600 0.064 0.000 1.089 35 K CA -0.346 55.954 56.287 0.022 0.000 0.909 35 K CB 0.318 32.823 32.500 0.009 0.000 1.123 35 K HN 0.495 nan 8.250 nan 0.000 0.473 36 I N 3.632 124.217 120.570 0.026 0.000 2.395 36 I HA 0.024 4.194 4.170 0.000 0.000 0.289 36 I C 0.208 176.391 176.117 0.111 0.000 1.023 36 I CA -0.643 60.657 61.300 -0.001 0.000 1.350 36 I CB 0.727 38.575 38.000 -0.255 0.000 1.409 36 I HN 0.609 nan 8.210 nan 0.000 0.507 37 H N 5.401 124.550 119.070 0.131 0.000 2.982 37 H HA 0.392 4.948 4.556 0.000 0.000 0.261 37 H C 0.242 175.624 175.328 0.090 0.000 1.603 37 H CA -0.116 56.017 56.048 0.142 0.000 1.398 37 H CB -0.030 29.852 29.762 0.200 0.000 1.693 37 H HN 0.724 nan 8.280 nan 0.000 0.535 38 G N 0.995 109.729 108.800 -0.109 0.000 3.364 38 G HA2 0.293 4.253 3.960 0.000 0.000 0.191 38 G HA3 0.293 4.253 3.960 0.000 0.000 0.191 38 G C -0.709 174.082 174.900 -0.182 0.000 1.352 38 G CA -0.106 44.896 45.100 -0.164 0.000 0.758 38 G HN 0.466 nan 8.290 nan 0.000 0.730 39 T N 0.387 114.927 114.554 -0.023 0.000 2.993 39 T HA 0.362 4.712 4.350 0.000 0.000 0.312 39 T C -1.077 173.862 174.700 0.400 0.000 1.115 39 T CA -0.654 61.523 62.100 0.127 0.000 1.027 39 T CB 1.205 70.088 68.868 0.024 0.000 1.116 39 T HN 0.479 nan 8.240 nan 0.000 0.464 40 N N 3.483 122.441 118.700 0.431 0.000 2.356 40 N HA 0.165 4.905 4.740 0.000 0.000 0.252 40 N C -1.153 174.739 175.510 0.636 0.000 1.241 40 N CA 0.685 54.043 53.050 0.514 0.000 0.861 40 N CB 0.181 38.935 38.487 0.445 0.000 1.075 40 N HN 0.540 nan 8.380 nan 0.000 0.461 41 F N 1.572 121.773 119.950 0.418 0.000 2.619 41 F HA 0.398 4.925 4.527 0.000 0.000 0.308 41 F C -0.983 174.914 175.800 0.162 0.000 1.097 41 F CA -0.460 57.714 58.000 0.291 0.000 0.953 41 F CB 1.475 40.638 39.000 0.272 0.000 1.287 41 F HN 0.469 nan 8.300 nan 0.000 0.446 42 S N 4.731 119.932 115.700 -0.833 0.000 2.579 42 S HA 0.784 5.254 4.470 0.000 0.000 0.272 42 S C -1.934 172.079 174.600 -0.977 0.000 1.141 42 S CA -0.915 56.843 58.200 -0.737 0.000 0.843 42 S CB 1.936 64.669 63.200 -0.779 0.000 1.122 42 S HN 0.753 nan 8.310 nan 0.000 0.468 43 L N 2.072 122.912 121.223 -0.639 0.000 2.294 43 L HA 0.521 4.861 4.340 0.000 0.000 0.283 43 L C -0.763 175.914 176.870 -0.321 0.000 1.015 43 L CA -0.648 53.937 54.840 -0.426 0.000 0.831 43 L CB 1.237 43.161 42.059 -0.224 0.000 1.217 43 L HN 0.679 nan 8.230 nan 0.000 0.420 44 I N 5.337 125.755 120.570 -0.252 0.000 2.224 44 I HA 0.207 4.377 4.170 0.000 0.000 0.293 44 I C 0.153 176.217 176.117 -0.088 0.000 1.155 44 I CA -0.164 61.030 61.300 -0.176 0.000 1.297 44 I CB 0.080 38.001 38.000 -0.132 0.000 1.487 44 I HN 0.460 nan 8.210 nan 0.000 0.564 45 I N 5.542 126.084 120.570 -0.047 0.000 2.436 45 I HA 0.125 4.295 4.170 0.000 0.000 0.289 45 I C 0.573 176.708 176.117 0.030 0.000 1.083 45 I CA 0.273 61.584 61.300 0.019 0.000 1.372 45 I CB 0.237 38.285 38.000 0.079 0.000 1.408 45 I HN 0.556 nan 8.210 nan 0.000 0.516 46 E N 5.791 125.997 120.200 0.010 0.000 2.299 46 E HA 0.418 4.768 4.350 0.000 0.000 0.260 46 E C 0.445 177.052 176.600 0.012 0.000 0.944 46 E CA -0.937 55.464 56.400 0.002 0.000 0.815 46 E CB 1.633 31.323 29.700 -0.016 0.000 1.252 46 E HN 0.433 nan 8.360 nan 0.000 0.418 47 R N 1.262 121.766 120.500 0.006 0.000 2.091 47 R HA -0.153 4.188 4.340 0.000 0.000 0.238 47 R C 1.152 177.455 176.300 0.006 0.000 1.136 47 R CA 1.832 57.938 56.100 0.010 0.000 0.959 47 R CB -0.245 30.058 30.300 0.004 0.000 0.856 47 R HN 0.661 nan 8.270 nan 0.000 0.437 48 D N 0.522 120.922 120.400 0.001 0.000 2.407 48 D HA 0.012 4.652 4.640 0.000 0.000 0.208 48 D C 0.421 176.721 176.300 0.001 0.000 1.083 48 D CA 0.037 54.037 54.000 0.000 0.000 0.844 48 D CB 0.427 41.226 40.800 -0.002 0.000 0.967 48 D HN 0.272 nan 8.370 nan 0.000 0.506 49 K N -0.805 119.595 120.400 0.000 0.000 2.548 49 K HA 0.585 4.905 4.320 0.000 0.000 0.282 49 K C -1.932 174.668 176.600 0.001 0.000 1.006 49 K CA -1.056 55.231 56.287 0.001 0.000 0.892 49 K CB 2.786 35.285 32.500 -0.003 0.000 1.499 49 K HN -0.114 nan 8.250 nan 0.000 0.433 50 V N 0.644 120.560 119.914 0.004 0.000 2.709 50 V HA 0.623 4.743 4.120 0.000 0.000 0.308 50 V C -1.703 174.385 176.094 -0.009 0.000 1.062 50 V CA -0.032 62.268 62.300 0.000 0.000 0.901 50 V CB 2.167 34.002 31.823 0.021 0.000 1.003 50 V HN 0.939 nan 8.190 nan 0.000 0.425 51 T N 5.531 120.059 114.554 -0.044 0.000 2.881 51 T HA 0.447 4.797 4.350 0.000 0.000 0.290 51 T C -0.567 174.046 174.700 -0.146 0.000 1.000 51 T CA -0.302 61.758 62.100 -0.066 0.000 0.978 51 T CB 1.152 69.981 68.868 -0.067 0.000 0.997 51 T HN 0.839 nan 8.240 nan 0.000 0.443 52 C N 2.689 121.889 119.300 -0.167 0.000 2.459 52 C HA 0.944 5.404 4.460 0.000 0.000 0.374 52 C C 0.760 175.477 174.990 -0.454 0.000 1.241 52 C CA -0.381 58.412 59.018 -0.376 0.000 2.352 52 C CB -0.034 27.537 27.740 -0.281 0.000 2.490 52 C HN 1.055 nan 8.230 nan 0.000 0.583 53 A N 2.216 124.654 122.820 -0.637 0.000 2.549 53 A HA 0.752 5.072 4.320 0.000 0.000 0.297 53 A C -0.782 176.547 177.584 -0.426 0.000 1.061 53 A CA -0.752 51.027 52.037 -0.431 0.000 0.690 53 A CB 1.015 19.947 19.000 -0.113 0.000 1.287 53 A HN 0.907 nan 8.150 nan 0.000 0.402 54 K N 0.626 120.783 120.400 -0.406 0.000 2.177 54 K HA 0.547 4.867 4.320 0.000 0.000 0.238 54 K C 0.887 177.477 176.600 -0.015 0.000 1.015 54 K CA -0.595 55.467 56.287 -0.376 0.000 0.922 54 K CB 1.061 33.023 32.500 -0.897 0.000 1.127 54 K HN 0.625 nan 8.250 nan 0.000 0.469 55 R N 0.138 120.726 120.500 0.146 0.000 2.190 55 R HA -0.239 4.101 4.340 0.000 0.000 0.255 55 R C 1.660 178.141 176.300 0.302 0.000 1.143 55 R CA 2.907 59.171 56.100 0.273 0.000 0.965 55 R CB -0.896 29.554 30.300 0.250 0.000 0.889 55 R HN 0.941 nan 8.270 nan 0.000 0.448 56 T N -3.906 110.709 114.554 0.101 0.000 3.086 56 T HA 0.446 4.796 4.350 0.000 0.000 0.250 56 T C 0.490 174.946 174.700 -0.407 0.000 1.074 56 T CA 0.101 62.219 62.100 0.030 0.000 0.988 56 T CB 0.958 69.817 68.868 -0.016 0.000 0.988 56 T HN 0.496 nan 8.240 nan 0.000 0.530 57 G N 0.995 109.293 108.800 -0.836 0.000 2.336 57 G HA2 0.425 4.385 3.960 0.000 0.000 0.300 57 G HA3 0.425 4.385 3.960 0.000 0.000 0.300 57 G C -3.334 171.036 174.900 -0.882 0.000 1.375 57 G CA -1.139 43.018 45.100 -1.573 0.000 0.885 57 G HN -0.041 nan 8.290 nan 0.000 0.599 58 P HA 0.176 nan 4.420 nan 0.000 0.268 58 P C -0.055 177.039 177.300 -0.342 0.000 1.189 58 P CA 0.198 63.075 63.100 -0.371 0.000 0.771 58 P CB 0.430 31.981 31.700 -0.248 0.000 0.822 59 I N 3.168 123.549 120.570 -0.316 0.000 2.297 59 I HA 0.131 4.301 4.170 0.000 0.000 0.291 59 I C 0.450 176.475 176.117 -0.154 0.000 1.033 59 I CA -0.588 60.536 61.300 -0.293 0.000 1.253 59 I CB 0.215 37.953 38.000 -0.436 0.000 1.396 59 I HN 0.147 nan 8.210 nan 0.000 0.476 60 L N 9.001 130.158 121.223 -0.109 0.000 2.490 60 L HA 0.040 4.380 4.340 0.000 0.000 0.274 60 L C -1.180 175.696 176.870 0.010 0.000 1.201 60 L CA -1.035 53.775 54.840 -0.050 0.000 0.869 60 L CB 0.013 42.042 42.059 -0.048 0.000 1.123 60 L HN 0.396 nan 8.230 nan 0.000 0.484 61 P HA -0.319 nan 4.420 nan 0.000 0.220 61 P C 1.201 178.541 177.300 0.066 0.000 1.155 61 P CA 2.033 65.166 63.100 0.056 0.000 0.880 61 P CB 0.197 31.916 31.700 0.031 0.000 0.790 62 A N -0.999 121.846 122.820 0.041 0.000 1.929 62 A HA -0.121 4.199 4.320 0.000 0.000 0.216 62 A C 1.355 178.974 177.584 0.059 0.000 1.176 62 A CA 0.499 52.560 52.037 0.040 0.000 0.628 62 A CB -0.962 18.050 19.000 0.021 0.000 0.816 62 A HN 0.181 nan 8.150 nan 0.000 0.444 63 E N 0.252 120.488 120.200 0.060 0.000 2.458 63 E HA 0.045 4.395 4.350 0.000 0.000 0.264 63 E C -1.001 175.695 176.600 0.160 0.000 1.097 63 E CA 0.129 56.576 56.400 0.078 0.000 0.973 63 E CB 0.275 29.998 29.700 0.038 0.000 0.963 63 E HN 0.335 nan 8.360 nan 0.000 0.451 64 D N 2.105 122.608 120.400 0.171 0.000 2.757 64 D HA 0.227 4.867 4.640 0.000 0.000 0.249 64 D C -1.829 174.648 176.300 0.295 0.000 1.168 64 D CA -0.483 53.659 54.000 0.237 0.000 0.870 64 D CB 0.804 41.673 40.800 0.115 0.000 1.411 64 D HN 0.242 nan 8.370 nan 0.000 0.525 65 F N 5.360 125.468 119.950 0.264 0.000 2.691 65 F HA 0.283 4.810 4.527 0.000 0.000 0.371 65 F C -0.309 175.748 175.800 0.427 0.000 1.159 65 F CA -0.904 57.214 58.000 0.197 0.000 1.174 65 F CB -0.162 38.970 39.000 0.221 0.000 1.419 65 F HN 0.319 nan 8.300 nan 0.000 0.514 66 F N 2.546 122.432 119.950 -0.107 0.000 3.100 66 F HA -0.196 4.331 4.527 0.000 0.000 0.284 66 F C 1.493 177.321 175.800 0.048 0.000 0.875 66 F CA 0.941 58.826 58.000 -0.191 0.000 1.039 66 F CB -1.554 37.083 39.000 -0.606 0.000 1.111 66 F HN 0.845 nan 8.300 nan 0.000 0.575 67 G N -0.662 108.305 108.800 0.279 0.000 2.273 67 G HA2 -0.395 3.565 3.960 0.000 0.000 0.280 67 G HA3 -0.395 3.565 3.960 0.000 0.000 0.280 67 G C 0.672 175.720 174.900 0.247 0.000 1.047 67 G CA 0.514 45.724 45.100 0.183 0.000 0.869 67 G HN 1.111 nan 8.290 nan 0.000 0.502 68 Y N -0.234 120.263 120.300 0.328 0.000 2.256 68 Y HA -0.114 4.436 4.550 0.000 0.000 0.288 68 Y C 2.286 178.147 175.900 -0.064 0.000 1.155 68 Y CA 1.421 59.538 58.100 0.029 0.000 1.203 68 Y CB -0.270 38.275 38.460 0.141 0.000 0.980 68 Y HN 0.426 nan 8.280 nan 0.000 0.530 69 E N 1.050 120.712 120.200 -0.898 0.000 2.301 69 E HA -0.292 4.058 4.350 0.000 0.000 0.202 69 E C 1.961 178.423 176.600 -0.231 0.000 1.017 69 E CA 1.716 57.749 56.400 -0.612 0.000 0.831 69 E CB -0.905 28.497 29.700 -0.497 0.000 0.742 69 E HN 0.660 nan 8.360 nan 0.000 0.491 70 I N 1.111 121.591 120.570 -0.150 0.000 2.493 70 I HA -0.151 4.019 4.170 0.000 0.000 0.254 70 I C 2.178 178.253 176.117 -0.070 0.000 1.160 70 I CA 0.755 62.012 61.300 -0.073 0.000 1.445 70 I CB -0.051 37.951 38.000 0.002 0.000 1.086 70 I HN -0.004 nan 8.210 nan 0.000 0.433 71 I N -1.018 119.473 120.570 -0.130 0.000 2.286 71 I HA -0.213 3.957 4.170 0.000 0.000 0.245 71 I C 2.231 178.403 176.117 0.091 0.000 1.104 71 I CA 0.585 61.858 61.300 -0.046 0.000 1.397 71 I CB -0.435 37.327 38.000 -0.397 0.000 1.072 71 I HN 0.210 nan 8.210 nan 0.000 0.417 72 L N 1.193 122.443 121.223 0.046 0.000 2.012 72 L HA -0.236 4.104 4.340 0.000 0.000 0.210 72 L C 2.439 179.331 176.870 0.038 0.000 1.073 72 L CA 1.954 56.846 54.840 0.086 0.000 0.748 72 L CB -0.777 41.329 42.059 0.078 0.000 0.891 72 L HN 0.100 nan 8.230 nan 0.000 0.431 73 K N -0.246 120.142 120.400 -0.020 0.000 1.984 73 K HA -0.122 4.198 4.320 0.000 0.000 0.209 73 K C 1.841 178.389 176.600 -0.086 0.000 1.046 73 K CA 1.585 57.842 56.287 -0.049 0.000 0.934 73 K CB -0.474 31.987 32.500 -0.064 0.000 0.717 73 K HN 0.224 nan 8.250 nan 0.000 0.438 74 N N -0.525 118.097 118.700 -0.130 0.000 2.430 74 N HA -0.146 4.595 4.740 0.000 0.000 0.186 74 N C 0.330 175.518 175.510 -0.538 0.000 1.032 74 N CA 1.016 53.883 53.050 -0.305 0.000 0.893 74 N CB -0.001 38.281 38.487 -0.341 0.000 0.957 74 N HN 0.345 nan 8.380 nan 0.000 0.442 75 Y N -1.318 118.947 120.300 -0.059 0.000 2.641 75 Y HA 0.430 4.980 4.550 0.000 0.000 0.248 75 Y C 1.589 177.435 175.900 -0.091 0.000 1.170 75 Y CA -0.458 57.580 58.100 -0.103 0.000 1.201 75 Y CB 0.254 38.687 38.460 -0.046 0.000 1.232 75 Y HN -0.064 nan 8.280 nan 0.000 0.537 76 A N 0.083 122.911 122.820 0.014 0.000 1.986 76 A HA -0.232 4.088 4.320 0.000 0.000 0.220 76 A C 1.834 179.410 177.584 -0.013 0.000 1.171 76 A CA 2.380 54.423 52.037 0.011 0.000 0.640 76 A CB -0.316 18.677 19.000 -0.013 0.000 0.811 76 A HN 0.317 nan 8.150 nan 0.000 0.451 77 D N -0.398 119.973 120.400 -0.048 0.000 2.144 77 D HA -0.052 4.589 4.640 0.000 0.000 0.200 77 D C 2.336 178.604 176.300 -0.053 0.000 0.978 77 D CA 1.450 55.419 54.000 -0.051 0.000 0.833 77 D CB -0.207 40.553 40.800 -0.067 0.000 0.961 77 D HN 0.413 nan 8.370 nan 0.000 0.470 78 S N 0.560 116.202 115.700 -0.097 0.000 2.356 78 S HA -0.099 4.371 4.470 0.000 0.000 0.223 78 S C 2.244 176.801 174.600 -0.072 0.000 1.032 78 S CA 0.533 58.633 58.200 -0.168 0.000 1.005 78 S CB -0.162 62.653 63.200 -0.641 0.000 0.867 78 S HN 0.266 nan 8.310 nan 0.000 0.449 79 I N 1.824 122.404 120.570 0.016 0.000 2.118 79 I HA -0.295 3.875 4.170 0.000 0.000 0.241 79 I C 2.613 178.715 176.117 -0.025 0.000 1.070 79 I CA 1.549 62.888 61.300 0.065 0.000 1.327 79 I CB -0.402 37.657 38.000 0.099 0.000 1.034 79 I HN 0.290 nan 8.210 nan 0.000 0.405 80 K N 1.411 121.799 120.400 -0.020 0.000 2.044 80 K HA -0.264 4.056 4.320 0.000 0.000 0.210 80 K C 2.201 178.769 176.600 -0.053 0.000 1.049 80 K CA 1.878 58.148 56.287 -0.027 0.000 0.927 80 K CB -0.214 32.276 32.500 -0.016 0.000 0.713 80 K HN 0.321 nan 8.250 nan 0.000 0.443 81 A N 0.786 123.573 122.820 -0.054 0.000 1.908 81 A HA -0.141 4.179 4.320 0.000 0.000 0.218 81 A C 2.285 179.728 177.584 -0.235 0.000 1.181 81 A CA 1.931 53.951 52.037 -0.029 0.000 0.627 81 A CB -0.746 18.331 19.000 0.130 0.000 0.818 81 A HN 0.209 nan 8.150 nan 0.000 0.445 82 V N -0.077 119.494 119.914 -0.572 0.000 2.237 82 V HA -0.353 3.767 4.120 0.000 0.000 0.245 82 V C 2.644 178.553 176.094 -0.308 0.000 1.046 82 V CA 2.346 64.106 62.300 -0.899 0.000 1.007 82 V CB -1.113 30.265 31.823 -0.742 0.000 0.638 82 V HN 0.674 nan 8.190 nan 0.000 0.445 83 Q N -0.289 119.425 119.800 -0.144 0.000 2.152 83 Q HA -0.275 4.065 4.340 0.000 0.000 0.206 83 Q C 1.964 177.953 176.000 -0.019 0.000 0.985 83 Q CA 1.826 57.608 55.803 -0.036 0.000 0.863 83 Q CB -0.367 28.361 28.738 -0.017 0.000 0.904 83 Q HN 0.617 nan 8.270 nan 0.000 0.422 84 D N 0.364 120.746 120.400 -0.030 0.000 2.263 84 D HA -0.128 4.512 4.640 0.000 0.000 0.208 84 D C 1.687 178.006 176.300 0.032 0.000 0.971 84 D CA 0.979 54.982 54.000 0.006 0.000 0.867 84 D CB 0.014 40.822 40.800 0.015 0.000 0.929 84 D HN 0.477 nan 8.370 nan 0.000 0.492 85 I N -3.895 116.697 120.570 0.037 0.000 3.854 85 I HA 0.127 4.297 4.170 0.000 0.000 0.312 85 I C 1.971 178.151 176.117 0.106 0.000 1.273 85 I CA 0.177 61.531 61.300 0.089 0.000 1.298 85 I CB -0.212 37.881 38.000 0.155 0.000 1.071 85 I HN -0.249 nan 8.210 nan 0.000 0.428 86 M N 1.122 120.784 119.600 0.103 0.000 2.108 86 M HA -0.160 4.320 4.480 0.000 0.000 0.261 86 M C 2.093 178.434 176.300 0.067 0.000 1.066 86 M CA 1.894 57.266 55.300 0.119 0.000 1.107 86 M CB -0.672 31.995 32.600 0.112 0.000 1.356 86 M HN 0.298 nan 8.290 nan 0.000 0.406 87 E N -0.077 120.152 120.200 0.048 0.000 2.136 87 E HA -0.213 4.137 4.350 0.000 0.000 0.202 87 E C 1.249 177.869 176.600 0.033 0.000 1.019 87 E CA 1.901 58.321 56.400 0.032 0.000 0.819 87 E CB -0.536 29.180 29.700 0.027 0.000 0.739 87 E HN 0.576 nan 8.360 nan 0.000 0.458 88 T N -1.863 112.718 114.554 0.044 0.000 3.256 88 T HA 0.315 4.665 4.350 0.000 0.000 0.249 88 T C 0.569 175.302 174.700 0.055 0.000 0.975 88 T CA 0.022 62.148 62.100 0.042 0.000 1.011 88 T CB 0.394 69.287 68.868 0.041 0.000 1.127 88 T HN 0.069 nan 8.240 nan 0.000 0.543 89 S N -0.436 115.298 115.700 0.056 0.000 2.744 89 S HA 0.589 5.059 4.470 0.000 0.000 0.265 89 S C 1.447 176.072 174.600 0.041 0.000 1.065 89 S CA 0.312 58.554 58.200 0.071 0.000 1.191 89 S CB 0.042 63.316 63.200 0.122 0.000 1.150 89 S HN 1.626 nan 8.310 nan 0.000 0.646 90 A N 0.039 122.869 122.820 0.016 0.000 2.952 90 A HA -0.094 4.226 4.320 0.000 0.000 0.252 90 A C 0.148 177.706 177.584 -0.043 0.000 1.323 90 A CA 0.768 52.801 52.037 -0.007 0.000 0.957 90 A CB -2.421 16.580 19.000 0.001 0.000 1.130 90 A HN 1.063 nan 8.150 nan 0.000 0.799 91 V N 0.522 120.401 119.914 -0.060 0.000 2.357 91 V HA 0.325 4.445 4.120 0.000 0.000 0.284 91 V C 1.505 177.516 176.094 -0.139 0.000 1.018 91 V CA 0.139 62.342 62.300 -0.162 0.000 0.841 91 V CB 1.486 33.131 31.823 -0.298 0.000 0.991 91 V HN 0.382 nan 8.190 nan 0.000 0.437 92 V N 3.422 123.250 119.914 -0.144 0.000 2.488 92 V HA 0.032 4.152 4.120 0.000 0.000 0.246 92 V C 0.922 176.947 176.094 -0.114 0.000 1.046 92 V CA 1.573 63.812 62.300 -0.101 0.000 1.053 92 V CB 0.161 31.932 31.823 -0.086 0.000 0.679 92 V HN 0.954 nan 8.190 nan 0.000 0.458 93 S N -2.117 113.467 115.700 -0.193 0.000 2.565 93 S HA 0.636 5.106 4.470 0.000 0.000 0.269 93 S C -1.594 172.827 174.600 -0.298 0.000 1.153 93 S CA -0.702 57.397 58.200 -0.168 0.000 0.835 93 S CB 1.486 64.617 63.200 -0.115 0.000 1.122 93 S HN 0.086 nan 8.310 nan 0.000 0.462 94 Y N 0.944 121.184 120.300 -0.100 0.000 2.326 94 Y HA 0.504 5.054 4.550 0.000 0.000 0.331 94 Y C 0.050 175.808 175.900 -0.235 0.000 0.962 94 Y CA -0.412 57.600 58.100 -0.146 0.000 1.167 94 Y CB 2.077 40.498 38.460 -0.065 0.000 1.148 94 Y HN 0.845 nan 8.280 nan 0.000 0.463 95 Q N 3.937 123.624 119.800 -0.188 0.000 2.430 95 Q HA 0.490 4.830 4.340 0.000 0.000 0.245 95 Q C -1.593 174.066 176.000 -0.568 0.000 1.021 95 Q CA -0.623 54.927 55.803 -0.423 0.000 0.867 95 Q CB 0.763 29.188 28.738 -0.523 0.000 1.210 95 Q HN 0.541 nan 8.270 nan 0.000 0.487 96 V N 5.400 125.011 119.914 -0.505 0.000 2.432 96 V HA 0.312 4.432 4.120 0.000 0.000 0.271 96 V C -0.302 175.499 176.094 -0.489 0.000 1.046 96 V CA -0.146 61.873 62.300 -0.468 0.000 0.945 96 V CB -0.011 31.553 31.823 -0.431 0.000 0.992 96 V HN 0.610 nan 8.190 nan 0.000 0.471 97 F N 2.783 122.524 119.950 -0.348 0.000 2.422 97 F HA 0.844 5.371 4.527 0.000 0.000 0.333 97 F C 0.841 175.987 175.800 -1.090 0.000 1.095 97 F CA -0.013 57.681 58.000 -0.511 0.000 1.038 97 F CB 2.149 40.781 39.000 -0.614 0.000 1.156 97 F HN 0.685 nan 8.300 nan 0.000 0.483 98 G N 1.258 109.628 108.800 -0.715 0.000 2.606 98 G HA2 0.475 4.435 3.960 0.000 0.000 0.300 98 G HA3 0.475 4.435 3.960 0.000 0.000 0.300 98 G C -2.113 172.757 174.900 -0.051 0.000 1.360 98 G CA -0.676 43.784 45.100 -1.067 0.000 0.783 98 G HN 0.402 nan 8.290 nan 0.000 0.484 99 E N -0.216 120.131 120.200 0.245 0.000 2.133 99 E HA 0.562 4.912 4.350 0.000 0.000 0.274 99 E C -1.250 175.680 176.600 0.550 0.000 0.930 99 E CA -0.798 55.893 56.400 0.485 0.000 0.770 99 E CB 0.955 30.885 29.700 0.383 0.000 1.104 99 E HN 0.235 nan 8.360 nan 0.000 0.403 100 F N 4.234 124.377 119.950 0.322 0.000 2.444 100 F HA 0.617 5.144 4.527 0.000 0.000 0.360 100 F C -0.614 175.201 175.800 0.026 0.000 1.106 100 F CA -1.242 56.831 58.000 0.122 0.000 1.170 100 F CB 0.010 38.975 39.000 -0.058 0.000 1.113 100 F HN 0.486 nan 8.300 nan 0.000 0.521 101 A N 3.701 126.717 122.820 0.326 0.000 2.454 101 A HA 0.962 5.282 4.320 0.000 0.000 0.302 101 A C -0.245 177.375 177.584 0.060 0.000 1.079 101 A CA -0.047 52.011 52.037 0.035 0.000 0.731 101 A CB 1.564 20.520 19.000 -0.074 0.000 1.299 101 A HN 1.610 nan 8.150 nan 0.000 0.413 102 G N -0.261 108.550 108.800 0.019 0.000 2.369 102 G HA2 0.417 4.377 3.960 0.000 0.000 0.293 102 G HA3 0.417 4.377 3.960 0.000 0.000 0.293 102 G C -3.466 171.409 174.900 -0.041 0.000 1.301 102 G CA -0.671 44.462 45.100 0.054 0.000 0.913 102 G HN 0.629 nan 8.290 nan 0.000 0.540 103 P HA 0.304 nan 4.420 nan 0.000 0.260 103 P C 1.186 178.436 177.300 -0.084 0.000 1.172 103 P CA 2.452 65.528 63.100 -0.040 0.000 0.760 103 P CB 0.678 32.372 31.700 -0.010 0.000 0.773 104 G N 3.186 111.940 108.800 -0.077 0.000 2.417 104 G HA2 -0.368 3.592 3.960 0.000 0.000 0.233 104 G HA3 -0.368 3.592 3.960 0.000 0.000 0.233 104 G C 1.160 175.971 174.900 -0.147 0.000 1.103 104 G CA 0.291 45.352 45.100 -0.065 0.000 0.647 104 G HN 0.498 nan 8.290 nan 0.000 0.512 105 I N 0.518 120.863 120.570 -0.375 0.000 2.335 105 I HA -0.033 4.137 4.170 0.000 0.000 0.251 105 I C 1.132 176.987 176.117 -0.436 0.000 1.129 105 I CA 1.478 62.318 61.300 -0.767 0.000 1.402 105 I CB -0.142 37.264 38.000 -0.989 0.000 1.069 105 I HN 0.270 nan 8.210 nan 0.000 0.424 106 Q N -0.153 119.517 119.800 -0.218 0.000 2.527 106 Q HA 0.420 4.760 4.340 0.000 0.000 0.280 106 Q C -1.152 174.843 176.000 -0.009 0.000 0.977 106 Q CA -0.612 55.136 55.803 -0.092 0.000 0.837 106 Q CB 2.563 31.227 28.738 -0.123 0.000 1.454 106 Q HN 0.106 nan 8.270 nan 0.000 0.387 107 K N 0.994 121.417 120.400 0.039 0.000 2.168 107 K HA 0.471 4.791 4.320 0.000 0.000 0.239 107 K C 0.165 176.753 176.600 -0.020 0.000 0.999 107 K CA -0.666 55.620 56.287 -0.002 0.000 0.900 107 K CB 0.793 33.294 32.500 0.001 0.000 1.111 107 K HN 0.572 nan 8.250 nan 0.000 0.452 108 N N -1.374 117.271 118.700 -0.092 0.000 2.909 108 N HA -0.154 4.586 4.740 0.000 0.000 0.242 108 N C -0.899 174.430 175.510 -0.302 0.000 0.975 108 N CA 1.283 54.246 53.050 -0.144 0.000 0.921 108 N CB -1.417 37.015 38.487 -0.091 0.000 1.112 108 N HN 0.426 nan 8.380 nan 0.000 0.581 109 V N -2.587 117.086 119.914 -0.402 0.000 2.760 109 V HA 0.726 4.846 4.120 0.000 0.000 0.309 109 V C -0.587 174.964 176.094 -0.906 0.000 1.077 109 V CA -0.948 60.822 62.300 -0.882 0.000 0.910 109 V CB 2.682 34.184 31.823 -0.535 0.000 1.008 109 V HN 0.051 nan 8.190 nan 0.000 0.424 110 D N 2.610 122.158 120.400 -1.419 0.000 2.404 110 D HA 0.482 5.122 4.640 0.000 0.000 0.267 110 D C -0.845 175.210 176.300 -0.408 0.000 1.194 110 D CA -0.149 53.449 54.000 -0.669 0.000 0.910 110 D CB 0.566 41.136 40.800 -0.384 0.000 1.090 110 D HN 0.562 nan 8.370 nan 0.000 0.511 111 Y N 1.048 121.353 120.300 0.008 0.000 2.408 111 Y HA 0.553 5.103 4.550 0.000 0.000 0.324 111 Y C 1.801 177.783 175.900 0.136 0.000 1.302 111 Y CA -0.549 57.642 58.100 0.152 0.000 1.384 111 Y CB 0.783 39.343 38.460 0.167 0.000 1.367 111 Y HN 0.317 nan 8.280 nan 0.000 0.525 112 G N 0.008 109.019 108.800 0.351 0.000 2.519 112 G HA2 -0.062 3.898 3.960 0.000 0.000 0.161 112 G HA3 -0.062 3.898 3.960 0.000 0.000 0.161 112 G C -0.238 174.784 174.900 0.203 0.000 1.671 112 G CA -0.137 45.107 45.100 0.239 0.000 1.028 112 G HN 0.606 nan 8.290 nan 0.000 0.486 113 D N 0.260 120.765 120.400 0.176 0.000 2.411 113 D HA 0.207 4.847 4.640 0.000 0.000 0.251 113 D C 0.194 176.602 176.300 0.180 0.000 1.201 113 D CA -0.376 53.707 54.000 0.140 0.000 0.996 113 D CB 0.507 41.369 40.800 0.103 0.000 1.101 113 D HN -0.012 nan 8.370 nan 0.000 0.504 114 K N 1.648 122.147 120.400 0.166 0.000 2.530 114 K HA 0.016 4.336 4.320 0.000 0.000 0.280 114 K C -0.078 176.683 176.600 0.269 0.000 1.004 114 K CA 0.818 57.261 56.287 0.259 0.000 1.071 114 K CB 0.280 32.981 32.500 0.334 0.000 0.876 114 K HN 0.429 nan 8.250 nan 0.000 0.487 115 D N 0.909 121.491 120.400 0.303 0.000 2.615 115 D HA 0.322 4.963 4.640 0.000 0.000 0.267 115 D C -1.495 174.845 176.300 0.066 0.000 1.236 115 D CA -0.561 53.514 54.000 0.126 0.000 0.839 115 D CB 1.391 42.156 40.800 -0.058 0.000 1.380 115 D HN 0.165 nan 8.370 nan 0.000 0.433 116 F N 2.311 122.075 119.950 -0.310 0.000 2.403 116 F HA 0.440 4.967 4.527 0.000 0.000 0.355 116 F C -1.320 174.219 175.800 -0.434 0.000 1.119 116 F CA -0.696 57.119 58.000 -0.307 0.000 1.007 116 F CB 0.408 39.239 39.000 -0.282 0.000 1.194 116 F HN 0.154 nan 8.300 nan 0.000 0.443 117 Y N 5.784 125.929 120.300 -0.257 0.000 2.504 117 Y HA 0.434 4.984 4.550 0.000 0.000 0.339 117 Y C 0.049 175.592 175.900 -0.595 0.000 0.974 117 Y CA -1.084 56.823 58.100 -0.322 0.000 1.232 117 Y CB 0.764 39.144 38.460 -0.133 0.000 1.108 117 Y HN 0.236 nan 8.280 nan 0.000 0.509 118 V N 4.976 124.501 119.914 -0.648 0.000 2.585 118 V HA -0.116 4.004 4.120 0.000 0.000 0.296 118 V C 0.473 176.383 176.094 -0.307 0.000 1.035 118 V CA 0.507 62.384 62.300 -0.706 0.000 1.084 118 V CB -0.111 31.366 31.823 -0.576 0.000 0.953 118 V HN 0.808 nan 8.190 nan 0.000 0.483 119 F N -0.107 119.738 119.950 -0.174 0.000 2.831 119 F HA 0.607 5.134 4.527 0.000 0.000 0.334 119 F C 0.173 175.949 175.800 -0.040 0.000 1.071 119 F CA -0.752 57.192 58.000 -0.094 0.000 1.172 119 F CB 0.406 39.358 39.000 -0.081 0.000 1.054 119 F HN 0.391 nan 8.300 nan 0.000 0.572 120 D N 0.644 121.115 120.400 0.119 0.000 2.663 120 D HA 0.561 5.202 4.640 0.000 0.000 0.233 120 D C -1.302 175.079 176.300 0.135 0.000 1.240 120 D CA -0.160 54.003 54.000 0.272 0.000 0.774 120 D CB 3.232 44.413 40.800 0.635 0.000 1.443 120 D HN -0.004 nan 8.370 nan 0.000 0.441 121 I N 1.527 122.156 120.570 0.100 0.000 2.656 121 I HA 0.423 4.593 4.170 0.000 0.000 0.292 121 I C -0.576 175.470 176.117 -0.118 0.000 1.144 121 I CA -0.703 60.543 61.300 -0.089 0.000 1.038 121 I CB 2.615 40.396 38.000 -0.364 0.000 1.244 121 I HN 0.160 nan 8.210 nan 0.000 0.420 122 I N 5.747 126.206 120.570 -0.185 0.000 2.378 122 I HA 0.419 4.589 4.170 0.000 0.000 0.291 122 I C -0.618 175.380 176.117 -0.199 0.000 0.992 122 I CA -0.907 60.223 61.300 -0.283 0.000 1.154 122 I CB 2.006 39.810 38.000 -0.326 0.000 1.315 122 I HN 0.158 nan 8.210 nan 0.000 0.448 123 V N 5.015 124.823 119.914 -0.177 0.000 2.398 123 V HA 0.378 4.498 4.120 0.000 0.000 0.286 123 V C 0.086 176.049 176.094 -0.219 0.000 1.026 123 V CA -0.390 61.759 62.300 -0.252 0.000 0.868 123 V CB 1.715 33.417 31.823 -0.202 0.000 0.982 123 V HN 0.692 nan 8.190 nan 0.000 0.443 124 T N 3.565 117.965 114.554 -0.257 0.000 2.770 124 T HA 0.502 4.852 4.350 0.000 0.000 0.283 124 T C 0.210 174.802 174.700 -0.180 0.000 0.988 124 T CA -0.316 61.676 62.100 -0.180 0.000 0.957 124 T CB 1.265 70.041 68.868 -0.154 0.000 0.930 124 T HN 0.956 nan 8.240 nan 0.000 0.443 125 T N 0.759 115.238 114.554 -0.126 0.000 2.927 125 T HA 0.396 4.746 4.350 0.000 0.000 0.281 125 T C 1.253 175.908 174.700 -0.074 0.000 0.998 125 T CA -0.738 61.302 62.100 -0.100 0.000 1.019 125 T CB 1.145 69.973 68.868 -0.067 0.000 1.061 125 T HN 0.556 nan 8.240 nan 0.000 0.518 126 E N 0.674 120.840 120.200 -0.057 0.000 2.187 126 E HA -0.155 4.195 4.350 0.000 0.000 0.199 126 E C 2.109 178.687 176.600 -0.036 0.000 1.004 126 E CA 1.735 58.110 56.400 -0.042 0.000 0.813 126 E CB -0.185 29.498 29.700 -0.028 0.000 0.736 126 E HN 0.740 nan 8.360 nan 0.000 0.468 127 S N -1.155 114.525 115.700 -0.034 0.000 2.515 127 S HA 0.069 4.539 4.470 0.000 0.000 0.231 127 S C 1.483 176.062 174.600 -0.035 0.000 0.987 127 S CA 0.561 58.744 58.200 -0.029 0.000 0.936 127 S CB 0.642 63.828 63.200 -0.024 0.000 0.766 127 S HN 0.511 nan 8.310 nan 0.000 0.528 128 G N 2.006 110.779 108.800 -0.046 0.000 2.163 128 G HA2 -0.174 3.786 3.960 0.000 0.000 0.213 128 G HA3 -0.174 3.786 3.960 0.000 0.000 0.213 128 G C -0.758 174.107 174.900 -0.058 0.000 0.991 128 G CA -0.249 44.821 45.100 -0.051 0.000 0.653 128 G HN 0.503 nan 8.290 nan 0.000 0.518 129 D N 0.489 120.855 120.400 -0.056 0.000 2.390 129 D HA 0.426 5.066 4.640 0.000 0.000 0.249 129 D C 0.246 176.502 176.300 -0.073 0.000 1.144 129 D CA 0.048 54.014 54.000 -0.056 0.000 0.880 129 D CB 2.133 42.908 40.800 -0.041 0.000 1.182 129 D HN 0.146 nan 8.370 nan 0.000 0.451 130 V N 2.791 122.658 119.914 -0.078 0.000 2.407 130 V HA 0.439 4.560 4.120 0.000 0.000 0.291 130 V C -0.070 175.985 176.094 -0.065 0.000 1.018 130 V CA -0.306 61.939 62.300 -0.092 0.000 0.842 130 V CB 1.688 33.448 31.823 -0.105 0.000 0.996 130 V HN 0.648 nan 8.190 nan 0.000 0.426 131 T N 3.529 118.057 114.554 -0.043 0.000 2.916 131 T HA 0.517 4.867 4.350 0.000 0.000 0.305 131 T C -1.190 173.561 174.700 0.085 0.000 1.119 131 T CA -0.589 61.545 62.100 0.056 0.000 1.008 131 T CB 1.461 70.372 68.868 0.070 0.000 1.129 131 T HN 0.292 nan 8.240 nan 0.000 0.480 132 Y N 1.482 121.871 120.300 0.149 0.000 2.404 132 Y HA 0.373 4.923 4.550 0.000 0.000 0.344 132 Y C 0.793 176.763 175.900 0.116 0.000 0.995 132 Y CA -0.393 57.809 58.100 0.171 0.000 1.201 132 Y CB 0.493 39.111 38.460 0.262 0.000 1.151 132 Y HN 0.390 nan 8.280 nan 0.000 0.517 133 V N 4.598 124.615 119.914 0.172 0.000 2.928 133 V HA -0.170 3.950 4.120 0.000 0.000 0.307 133 V C 0.174 176.324 176.094 0.094 0.000 1.105 133 V CA 0.080 62.448 62.300 0.113 0.000 1.223 133 V CB 0.229 32.075 31.823 0.039 0.000 0.930 133 V HN 0.833 nan 8.190 nan 0.000 0.499 134 D N 1.876 122.298 120.400 0.036 0.000 2.339 134 D HA 0.086 4.727 4.640 0.000 0.000 0.245 134 D C 0.790 177.001 176.300 -0.149 0.000 1.115 134 D CA -0.323 53.608 54.000 -0.115 0.000 0.917 134 D CB 0.642 41.253 40.800 -0.316 0.000 1.192 134 D HN 0.593 nan 8.370 nan 0.000 0.428 135 D N 0.003 120.241 120.400 -0.269 0.000 2.158 135 D HA -0.272 4.368 4.640 0.000 0.000 0.197 135 D C 1.126 177.263 176.300 -0.272 0.000 0.995 135 D CA 1.442 55.277 54.000 -0.276 0.000 0.846 135 D CB -0.083 40.490 40.800 -0.378 0.000 0.941 135 D HN 0.569 nan 8.370 nan 0.000 0.456 136 Y N -0.430 119.783 120.300 -0.145 0.000 2.181 136 Y HA -0.118 4.432 4.550 0.000 0.000 0.288 136 Y C 2.427 178.323 175.900 -0.007 0.000 1.146 136 Y CA 0.945 59.007 58.100 -0.063 0.000 1.164 136 Y CB -0.366 38.051 38.460 -0.072 0.000 0.982 136 Y HN 0.032 nan 8.280 nan 0.000 0.515 137 M N -0.566 119.112 119.600 0.131 0.000 2.374 137 M HA -0.214 4.266 4.480 0.000 0.000 0.264 137 M C 2.254 178.633 176.300 0.131 0.000 1.067 137 M CA 1.316 56.698 55.300 0.138 0.000 1.103 137 M CB -0.057 32.619 32.600 0.127 0.000 1.402 137 M HN 0.425 nan 8.290 nan 0.000 0.444 138 M N -0.474 119.163 119.600 0.063 0.000 2.156 138 M HA -0.209 4.271 4.480 0.000 0.000 0.264 138 M C 1.924 178.299 176.300 0.125 0.000 1.067 138 M CA 1.785 57.117 55.300 0.053 0.000 1.131 138 M CB -0.182 32.414 32.600 -0.008 0.000 1.368 138 M HN 0.287 nan 8.290 nan 0.000 0.416 139 E N -0.680 119.577 120.200 0.095 0.000 2.051 139 E HA -0.220 4.130 4.350 0.000 0.000 0.192 139 E C 1.917 178.598 176.600 0.134 0.000 0.991 139 E CA 1.689 58.157 56.400 0.114 0.000 0.799 139 E CB -0.153 29.602 29.700 0.092 0.000 0.748 139 E HN 0.493 nan 8.360 nan 0.000 0.449 140 S N -0.645 115.134 115.700 0.130 0.000 2.370 140 S HA -0.197 4.273 4.470 0.000 0.000 0.226 140 S C 1.599 176.237 174.600 0.063 0.000 1.033 140 S CA 1.317 59.570 58.200 0.088 0.000 1.011 140 S CB -0.503 62.755 63.200 0.098 0.000 0.852 140 S HN 0.449 nan 8.310 nan 0.000 0.457 141 F N 1.603 121.550 119.950 -0.004 0.000 2.051 141 F HA -0.188 4.339 4.527 0.000 0.000 0.296 141 F C 2.625 178.457 175.800 0.052 0.000 1.122 141 F CA 1.948 59.957 58.000 0.015 0.000 1.201 141 F CB -0.908 38.145 39.000 0.088 0.000 0.978 141 F HN 0.288 nan 8.300 nan 0.000 0.472 142 C N 0.973 120.519 119.300 0.410 0.000 2.398 142 C HA -0.240 4.220 4.460 0.000 0.000 0.276 142 C C 2.566 177.651 174.990 0.159 0.000 1.222 142 C CA 1.433 60.670 59.018 0.364 0.000 1.746 142 C CB -1.592 26.331 27.740 0.305 0.000 2.039 142 C HN 0.569 nan 8.230 nan 0.000 0.470 143 N N 0.602 119.343 118.700 0.068 0.000 2.120 143 N HA -0.105 4.635 4.740 0.000 0.000 0.188 143 N C 1.749 177.177 175.510 -0.137 0.000 1.024 143 N CA 1.834 54.883 53.050 -0.002 0.000 0.852 143 N CB -0.827 37.662 38.487 0.004 0.000 1.003 143 N HN 0.519 nan 8.380 nan 0.000 0.424 144 T N 0.040 114.397 114.554 -0.328 0.000 2.777 144 T HA 0.004 4.354 4.350 0.000 0.000 0.266 144 T C 1.205 175.496 174.700 -0.681 0.000 1.040 144 T CA 0.908 62.644 62.100 -0.607 0.000 1.141 144 T CB -0.234 68.029 68.868 -1.009 0.000 0.868 144 T HN 0.242 nan 8.240 nan 0.000 0.444 145 F N 0.593 120.438 119.950 -0.175 0.000 2.641 145 F HA 0.385 4.912 4.527 0.000 0.000 0.302 145 F C 0.434 176.110 175.800 -0.206 0.000 1.098 145 F CA -0.682 57.198 58.000 -0.200 0.000 1.318 145 F CB -0.041 38.796 39.000 -0.271 0.000 1.035 145 F HN -0.166 nan 8.300 nan 0.000 0.551 146 K N 0.348 120.740 120.400 -0.015 0.000 3.244 146 K HA -0.212 4.108 4.320 0.000 0.000 0.270 146 K C -1.070 175.519 176.600 -0.018 0.000 1.016 146 K CA 0.460 56.742 56.287 -0.008 0.000 0.754 146 K CB -2.097 30.376 32.500 -0.045 0.000 1.326 146 K HN 0.281 nan 8.250 nan 0.000 0.465 147 F N 0.529 120.567 119.950 0.147 0.000 2.450 147 F HA 0.358 4.885 4.527 0.000 0.000 0.332 147 F C 1.188 177.031 175.800 0.072 0.000 1.093 147 F CA -0.849 57.185 58.000 0.056 0.000 1.003 147 F CB 1.369 40.385 39.000 0.027 0.000 1.151 147 F HN -0.173 nan 8.300 nan 0.000 0.474 148 K N 2.981 123.516 120.400 0.225 0.000 2.138 148 K HA 0.544 4.864 4.320 0.000 0.000 0.251 148 K C -0.613 176.084 176.600 0.162 0.000 1.015 148 K CA -0.262 56.197 56.287 0.287 0.000 0.917 148 K CB 0.894 33.541 32.500 0.244 0.000 1.021 148 K HN 0.596 nan 8.250 nan 0.000 0.485 149 M N 0.672 120.401 119.600 0.215 0.000 2.658 149 M HA 0.341 4.821 4.480 0.000 0.000 0.295 149 M C -0.824 175.425 176.300 -0.086 0.000 1.248 149 M CA -1.040 54.279 55.300 0.031 0.000 0.843 149 M CB 2.132 34.769 32.600 0.062 0.000 1.749 149 M HN 0.593 nan 8.290 nan 0.000 0.464 150 A N 2.186 124.983 122.820 -0.038 0.000 2.476 150 A HA 0.451 4.771 4.320 0.000 0.000 0.275 150 A C -2.414 175.059 177.584 -0.185 0.000 1.133 150 A CA -1.093 50.896 52.037 -0.080 0.000 0.797 150 A CB -1.157 17.889 19.000 0.076 0.000 1.081 150 A HN 0.377 nan 8.150 nan 0.000 0.510 151 P HA -0.060 nan 4.420 nan 0.000 0.262 151 P C -0.291 177.029 177.300 0.033 0.000 1.151 151 P CA 0.322 63.254 63.100 -0.280 0.000 0.757 151 P CB 0.218 31.655 31.700 -0.438 0.000 0.754 152 L N 5.163 126.522 121.223 0.227 0.000 2.319 152 L HA 0.150 4.490 4.340 0.000 0.000 0.280 152 L C 0.310 177.306 176.870 0.210 0.000 1.099 152 L CA 0.402 55.347 54.840 0.176 0.000 0.828 152 L CB 0.050 42.189 42.059 0.133 0.000 1.150 152 L HN 0.336 nan 8.230 nan 0.000 0.442 153 L N 5.453 126.729 121.223 0.089 0.000 2.818 153 L HA 0.534 4.874 4.340 0.000 0.000 0.243 153 L C 0.638 177.496 176.870 -0.021 0.000 1.185 153 L CA 0.141 55.001 54.840 0.032 0.000 0.988 153 L CB -0.610 41.406 42.059 -0.072 0.000 1.292 153 L HN 0.929 nan 8.230 nan 0.000 0.519 154 G N 0.678 109.479 108.800 0.002 0.000 2.525 154 G HA2 -0.046 3.914 3.960 0.000 0.000 0.685 154 G HA3 -0.046 3.914 3.960 0.000 0.000 0.685 154 G C -1.165 173.744 174.900 0.016 0.000 1.285 154 G CA -1.005 44.091 45.100 -0.006 0.000 0.849 154 G HN 0.093 nan 8.290 nan 0.000 0.653 155 R N 0.249 120.771 120.500 0.036 0.000 2.534 155 R HA 0.795 5.135 4.340 0.000 0.000 0.301 155 R C 0.543 176.906 176.300 0.105 0.000 0.961 155 R CA 0.249 56.392 56.100 0.072 0.000 0.871 155 R CB 1.958 32.300 30.300 0.069 0.000 1.170 155 R HN 1.814 nan 8.270 nan 0.000 0.446 156 G N 1.618 110.509 108.800 0.152 0.000 2.360 156 G HA2 0.051 4.011 3.960 0.000 0.000 0.276 156 G HA3 0.051 4.011 3.960 0.000 0.000 0.276 156 G C -1.512 173.504 174.900 0.193 0.000 1.256 156 G CA -1.031 44.159 45.100 0.150 0.000 0.890 156 G HN 0.357 nan 8.290 nan 0.000 0.486 157 K N 0.127 120.605 120.400 0.131 0.000 2.401 157 K HA 0.249 4.569 4.320 0.000 0.000 0.278 157 K C 0.841 177.455 176.600 0.023 0.000 1.018 157 K CA -0.256 56.101 56.287 0.116 0.000 0.981 157 K CB 1.189 33.736 32.500 0.078 0.000 0.933 157 K HN 0.400 nan 8.250 nan 0.000 0.477 158 F N 2.891 122.671 119.950 -0.284 0.000 2.154 158 F HA -0.234 4.293 4.527 0.000 0.000 0.301 158 F C 1.359 176.964 175.800 -0.325 0.000 1.087 158 F CA 1.821 59.444 58.000 -0.628 0.000 1.274 158 F CB 0.156 38.410 39.000 -1.243 0.000 1.009 158 F HN 0.600 nan 8.300 nan 0.000 0.485 159 E N 0.152 120.269 120.200 -0.138 0.000 2.478 159 E HA -0.104 4.246 4.350 0.000 0.000 0.198 159 E C 1.958 178.457 176.600 -0.170 0.000 1.046 159 E CA 0.720 57.039 56.400 -0.135 0.000 0.870 159 E CB -0.183 29.556 29.700 0.065 0.000 0.818 159 E HN 0.505 nan 8.360 nan 0.000 0.527 160 E N -0.093 120.013 120.200 -0.157 0.000 2.057 160 E HA 0.068 4.418 4.350 0.000 0.000 0.191 160 E C 2.132 178.637 176.600 -0.159 0.000 0.959 160 E CA 0.304 56.636 56.400 -0.114 0.000 0.828 160 E CB -0.271 29.397 29.700 -0.052 0.000 0.800 160 E HN 0.243 nan 8.360 nan 0.000 0.460 161 L N 1.321 122.441 121.223 -0.171 0.000 2.127 161 L HA -0.142 4.198 4.340 0.000 0.000 0.211 161 L C 2.419 179.168 176.870 -0.200 0.000 1.089 161 L CA 0.589 55.328 54.840 -0.168 0.000 0.757 161 L CB -0.377 41.640 42.059 -0.070 0.000 0.899 161 L HN 0.140 nan 8.230 nan 0.000 0.434 162 I N 0.557 120.918 120.570 -0.349 0.000 3.083 162 I HA -0.180 3.990 4.170 0.000 0.000 0.273 162 I C 1.768 177.812 176.117 -0.122 0.000 1.297 162 I CA 1.385 62.505 61.300 -0.301 0.000 1.452 162 I CB -0.527 37.042 38.000 -0.718 0.000 1.078 162 I HN 0.288 nan 8.210 nan 0.000 0.484 163 K N -0.057 120.263 120.400 -0.132 0.000 2.417 163 K HA 0.192 4.512 4.320 0.000 0.000 0.196 163 K C 0.416 176.969 176.600 -0.078 0.000 1.023 163 K CA -0.123 56.117 56.287 -0.079 0.000 1.122 163 K CB 0.325 32.777 32.500 -0.081 0.000 0.850 163 K HN 0.220 nan 8.250 nan 0.000 0.521 164 L N 3.693 124.836 121.223 -0.134 0.000 2.380 164 L HA 0.157 4.497 4.340 0.000 0.000 0.273 164 L C -1.961 174.873 176.870 -0.059 0.000 1.138 164 L CA -1.981 52.708 54.840 -0.250 0.000 0.832 164 L CB 0.291 41.917 42.059 -0.721 0.000 1.124 164 L HN -0.099 nan 8.230 nan 0.000 0.454 165 P HA 0.015 nan 4.420 nan 0.000 0.269 165 P C -0.265 177.115 177.300 0.133 0.000 1.252 165 P CA -0.204 62.920 63.100 0.042 0.000 0.780 165 P CB 0.127 31.825 31.700 -0.002 0.000 0.829 166 N N 2.406 121.212 118.700 0.177 0.000 2.575 166 N HA -0.131 4.609 4.740 0.000 0.000 0.192 166 N C 0.167 175.713 175.510 0.060 0.000 1.200 166 N CA -0.086 53.049 53.050 0.143 0.000 0.897 166 N CB -0.318 38.100 38.487 -0.115 0.000 0.990 166 N HN 0.217 nan 8.380 nan 0.000 0.449 167 D N 0.342 120.769 120.400 0.045 0.000 2.440 167 D HA -0.000 4.640 4.640 0.000 0.000 0.216 167 D C 0.609 176.912 176.300 0.005 0.000 1.150 167 D CA -0.571 53.440 54.000 0.019 0.000 0.832 167 D CB -0.224 40.583 40.800 0.011 0.000 0.992 167 D HN 0.191 nan 8.370 nan 0.000 0.502 168 L N -0.212 121.018 121.223 0.012 0.000 2.514 168 L HA 0.326 4.666 4.340 0.000 0.000 0.280 168 L C -0.265 176.570 176.870 -0.059 0.000 1.223 168 L CA -0.193 54.634 54.840 -0.022 0.000 0.864 168 L CB -0.619 41.425 42.059 -0.024 0.000 1.118 168 L HN -0.273 nan 8.230 nan 0.000 0.494 169 D N 1.709 122.053 120.400 -0.094 0.000 2.443 169 D HA 0.090 4.730 4.640 0.000 0.000 0.239 169 D C 0.547 176.700 176.300 -0.244 0.000 1.136 169 D CA 0.258 54.151 54.000 -0.179 0.000 0.879 169 D CB 0.685 41.385 40.800 -0.167 0.000 1.195 169 D HN 0.797 nan 8.370 nan 0.000 0.443 170 S N 0.516 115.940 115.700 -0.459 0.000 2.573 170 S HA 0.148 4.618 4.470 0.000 0.000 0.277 170 S C 0.794 175.172 174.600 -0.371 0.000 1.346 170 S CA -0.479 57.438 58.200 -0.473 0.000 1.034 170 S CB 0.417 63.001 63.200 -1.026 0.000 0.879 170 S HN 0.360 nan 8.310 nan 0.000 0.528 171 V N 2.685 122.443 119.914 -0.259 0.000 3.252 171 V HA 0.326 4.446 4.120 0.000 0.000 0.320 171 V C 1.107 176.995 176.094 -0.344 0.000 1.459 171 V CA 0.039 62.172 62.300 -0.278 0.000 1.095 171 V CB -0.024 31.662 31.823 -0.229 0.000 0.997 171 V HN 0.582 nan 8.190 nan 0.000 0.469 172 V N 2.103 121.902 119.914 -0.191 0.000 2.490 172 V HA -0.216 3.904 4.120 0.000 0.000 0.250 172 V C 3.054 179.171 176.094 0.038 0.000 1.061 172 V CA 2.715 64.972 62.300 -0.071 0.000 1.064 172 V CB -0.472 31.413 31.823 0.103 0.000 0.670 172 V HN 0.841 nan 8.190 nan 0.000 0.461 173 Q N 0.268 120.070 119.800 0.004 0.000 2.119 173 Q HA -0.244 4.096 4.340 0.000 0.000 0.201 173 Q C 1.543 177.555 176.000 0.020 0.000 0.972 173 Q CA 2.229 58.066 55.803 0.056 0.000 0.847 173 Q CB -0.632 28.120 28.738 0.024 0.000 0.903 173 Q HN 0.584 nan 8.270 nan 0.000 0.433 174 D N 0.429 120.755 120.400 -0.123 0.000 2.117 174 D HA -0.124 4.516 4.640 0.000 0.000 0.198 174 D C 1.710 177.878 176.300 -0.220 0.000 0.982 174 D CA 1.242 55.175 54.000 -0.111 0.000 0.828 174 D CB -0.434 40.280 40.800 -0.145 0.000 0.967 174 D HN 0.323 nan 8.370 nan 0.000 0.464 175 Y N 1.874 121.721 120.300 -0.754 0.000 2.070 175 Y HA -0.257 4.293 4.550 0.000 0.000 0.280 175 Y C 1.848 177.756 175.900 0.014 0.000 1.148 175 Y CA 1.585 59.336 58.100 -0.581 0.000 1.125 175 Y CB -0.447 37.678 38.460 -0.558 0.000 0.975 175 Y HN -0.103 nan 8.280 nan 0.000 0.492 176 N N -0.183 118.510 118.700 -0.012 0.000 2.149 176 N HA -0.219 4.521 4.740 0.000 0.000 0.188 176 N C 1.849 177.416 175.510 0.095 0.000 1.019 176 N CA 1.546 54.611 53.050 0.025 0.000 0.857 176 N CB -0.815 37.807 38.487 0.226 0.000 0.997 176 N HN 0.436 nan 8.380 nan 0.000 0.426 177 F N 2.030 122.003 119.950 0.039 0.000 2.134 177 F HA -0.147 4.380 4.527 0.000 0.000 0.299 177 F C 2.341 178.284 175.800 0.238 0.000 1.097 177 F CA 1.261 59.352 58.000 0.153 0.000 1.264 177 F CB -0.610 38.453 39.000 0.104 0.000 1.001 177 F HN -0.039 nan 8.300 nan 0.000 0.479 178 T N -0.226 114.492 114.554 0.274 0.000 2.788 178 T HA -0.148 4.202 4.350 0.000 0.000 0.268 178 T C 2.217 176.945 174.700 0.047 0.000 1.044 178 T CA 1.463 63.693 62.100 0.216 0.000 1.139 178 T CB -0.653 68.461 68.868 0.410 0.000 0.867 178 T HN 0.100 nan 8.240 nan 0.000 0.454 179 V N 2.208 122.071 119.914 -0.085 0.000 2.332 179 V HA -0.167 3.953 4.120 0.000 0.000 0.248 179 V C 2.075 178.094 176.094 -0.126 0.000 1.055 179 V CA 1.696 63.908 62.300 -0.146 0.000 1.038 179 V CB -0.468 31.205 31.823 -0.250 0.000 0.651 179 V HN 0.455 nan 8.190 nan 0.000 0.450 180 D N -1.980 118.321 120.400 -0.165 0.000 2.363 180 D HA -0.016 4.624 4.640 0.000 0.000 0.226 180 D C 1.496 177.412 176.300 -0.639 0.000 1.020 180 D CA 0.803 54.599 54.000 -0.339 0.000 0.892 180 D CB 0.222 40.812 40.800 -0.350 0.000 0.900 180 D HN 0.625 nan 8.370 nan 0.000 0.531 181 H N -0.450 118.484 119.070 -0.226 0.000 2.534 181 H HA 0.357 4.913 4.556 0.000 0.000 0.201 181 H C 1.816 177.079 175.328 -0.110 0.000 1.042 181 H CA 0.541 56.467 56.048 -0.204 0.000 1.315 181 H CB -0.370 29.207 29.762 -0.308 0.000 1.268 181 H HN -0.026 nan 8.280 nan 0.000 0.474 182 A N 0.797 123.656 122.820 0.065 0.000 2.019 182 A HA 0.361 4.681 4.320 0.000 0.000 0.219 182 A C 1.182 178.770 177.584 0.008 0.000 1.164 182 A CA 1.532 53.591 52.037 0.037 0.000 0.644 182 A CB -0.805 18.227 19.000 0.054 0.000 0.805 182 A HN 0.748 nan 8.150 nan 0.000 0.449 183 G N -2.996 105.798 108.800 -0.010 0.000 2.440 183 G HA2 0.119 4.079 3.960 0.000 0.000 0.684 183 G HA3 0.119 4.079 3.960 0.000 0.000 0.684 183 G C 0.088 174.986 174.900 -0.003 0.000 1.309 183 G CA -0.164 44.923 45.100 -0.021 0.000 0.931 183 G HN 0.876 nan 8.290 nan 0.000 0.612 184 L N 0.705 121.929 121.223 0.001 0.000 2.046 184 L HA 0.057 4.398 4.340 0.000 0.000 0.208 184 L C 2.995 179.916 176.870 0.084 0.000 1.077 184 L CA 2.882 57.744 54.840 0.037 0.000 0.747 184 L CB -0.625 41.465 42.059 0.052 0.000 0.896 184 L HN 0.751 nan 8.230 nan 0.000 0.432 185 V N -0.153 119.796 119.914 0.059 0.000 2.295 185 V HA -0.297 3.823 4.120 0.000 0.000 0.246 185 V C 2.258 178.401 176.094 0.081 0.000 1.049 185 V CA 2.056 64.397 62.300 0.067 0.000 1.024 185 V CB -0.727 31.116 31.823 0.033 0.000 0.648 185 V HN 0.467 nan 8.190 nan 0.000 0.447 186 D N 0.169 120.607 120.400 0.063 0.000 2.144 186 D HA -0.081 4.559 4.640 0.000 0.000 0.200 186 D C 2.225 178.588 176.300 0.105 0.000 0.978 186 D CA 1.522 55.557 54.000 0.058 0.000 0.833 186 D CB -0.323 40.499 40.800 0.038 0.000 0.961 186 D HN 0.424 nan 8.370 nan 0.000 0.470 187 A N 1.022 123.934 122.820 0.153 0.000 1.940 187 A HA -0.188 4.132 4.320 0.000 0.000 0.219 187 A C 1.895 179.786 177.584 0.511 0.000 1.176 187 A CA 1.343 53.560 52.037 0.299 0.000 0.631 187 A CB -0.360 18.671 19.000 0.052 0.000 0.814 187 A HN 0.113 nan 8.150 nan 0.000 0.446 188 N N -0.336 118.590 118.700 0.377 0.000 2.463 188 N HA -0.053 4.687 4.740 0.000 0.000 0.181 188 N C 1.395 177.046 175.510 0.235 0.000 1.078 188 N CA 1.353 54.636 53.050 0.389 0.000 0.902 188 N CB -0.011 38.652 38.487 0.293 0.000 0.970 188 N HN 0.858 nan 8.380 nan 0.000 0.451 189 K N -0.806 119.681 120.400 0.145 0.000 2.358 189 K HA 0.159 4.479 4.320 0.000 0.000 0.200 189 K C 0.338 176.918 176.600 -0.034 0.000 1.030 189 K CA -0.290 56.034 56.287 0.062 0.000 1.097 189 K CB -0.019 32.507 32.500 0.044 0.000 0.862 189 K HN -0.042 nan 8.250 nan 0.000 0.534 190 C N 2.205 121.444 119.300 -0.102 0.000 2.632 190 C HA 0.317 4.777 4.460 0.000 0.000 0.415 190 C C 0.344 174.980 174.990 -0.590 0.000 1.332 190 C CA -0.549 58.199 59.018 -0.449 0.000 1.874 190 C CB -0.082 27.168 27.740 -0.817 0.000 2.596 190 C HN 0.291 nan 8.230 nan 0.000 0.590 191 V N 8.089 127.718 119.914 -0.476 0.000 2.334 191 V HA 0.243 4.364 4.120 0.000 0.000 0.267 191 V C -0.139 175.745 176.094 -0.351 0.000 1.040 191 V CA -0.268 61.855 62.300 -0.295 0.000 0.866 191 V CB -0.150 31.595 31.823 -0.131 0.000 1.019 191 V HN 0.975 nan 8.190 nan 0.000 0.468 192 W N 3.132 124.444 121.300 0.021 0.000 2.150 192 W HA 0.315 4.976 4.660 0.000 0.000 0.341 192 W C 0.811 177.315 176.519 -0.025 0.000 1.276 192 W CA -0.481 56.871 57.345 0.011 0.000 1.238 192 W CB 0.133 29.607 29.460 0.024 0.000 1.128 192 W HN 0.394 nan 8.180 nan 0.000 0.581 193 N N 1.248 120.067 118.700 0.200 0.000 2.508 193 N HA 0.369 5.109 4.740 0.000 0.000 0.264 193 N C -0.663 174.879 175.510 0.054 0.000 1.216 193 N CA -0.020 53.077 53.050 0.080 0.000 0.943 193 N CB 1.194 39.715 38.487 0.056 0.000 1.113 193 N HN 0.484 nan 8.380 nan 0.000 0.447 194 A N 1.989 124.802 122.820 -0.011 0.000 2.431 194 A HA 0.473 4.793 4.320 0.000 0.000 0.318 194 A C -0.473 177.080 177.584 -0.052 0.000 1.330 194 A CA -0.555 51.451 52.037 -0.052 0.000 0.804 194 A CB 0.386 19.307 19.000 -0.132 0.000 1.135 194 A HN 0.669 nan 8.150 nan 0.000 0.483 195 E N 0.953 121.130 120.200 -0.038 0.000 2.352 195 E HA 0.479 4.829 4.350 0.000 0.000 0.280 195 E C -0.650 175.929 176.600 -0.035 0.000 0.930 195 E CA -0.809 55.571 56.400 -0.033 0.000 0.765 195 E CB 2.170 31.855 29.700 -0.026 0.000 1.219 195 E HN 0.636 nan 8.360 nan 0.000 0.434 196 A N 2.718 125.521 122.820 -0.028 0.000 3.091 196 A HA 0.115 4.435 4.320 0.000 0.000 0.264 196 A C 0.711 178.278 177.584 -0.028 0.000 1.673 196 A CA -0.024 51.996 52.037 -0.029 0.000 1.362 196 A CB -0.427 18.562 19.000 -0.018 0.000 1.137 196 A HN 0.498 nan 8.150 nan 0.000 0.617 197 K N 0.413 120.792 120.400 -0.035 0.000 2.439 197 K HA 0.074 4.394 4.320 0.000 0.000 0.197 197 K C 1.417 177.999 176.600 -0.031 0.000 1.041 197 K CA 0.633 56.902 56.287 -0.030 0.000 0.970 197 K CB 0.060 32.541 32.500 -0.031 0.000 0.773 197 K HN 0.997 nan 8.250 nan 0.000 0.479 198 G N 1.711 110.488 108.800 -0.037 0.000 2.168 198 G HA2 -0.332 3.628 3.960 0.000 0.000 0.263 198 G HA3 -0.332 3.628 3.960 0.000 0.000 0.263 198 G C 0.568 175.448 174.900 -0.034 0.000 0.977 198 G CA 0.812 45.893 45.100 -0.031 0.000 0.659 198 G HN 0.476 nan 8.290 nan 0.000 0.533 199 E N -0.721 119.451 120.200 -0.047 0.000 2.106 199 E HA 0.187 4.538 4.350 0.000 0.000 0.192 199 E C 1.493 178.060 176.600 -0.055 0.000 0.984 199 E CA 1.418 57.789 56.400 -0.048 0.000 0.806 199 E CB 0.048 29.715 29.700 -0.054 0.000 0.750 199 E HN 1.082 nan 8.360 nan 0.000 0.458 200 V N -1.996 117.863 119.914 -0.092 0.000 3.160 200 V HA 0.398 4.518 4.120 0.000 0.000 0.310 200 V C -0.208 175.806 176.094 -0.133 0.000 1.181 200 V CA -1.645 60.589 62.300 -0.110 0.000 1.047 200 V CB 0.808 32.495 31.823 -0.226 0.000 1.068 200 V HN 0.140 nan 8.190 nan 0.000 0.441 201 F N -0.034 119.867 119.950 -0.082 0.000 2.628 201 F HA 0.491 5.018 4.527 0.000 0.000 0.362 201 F C 0.589 176.342 175.800 -0.079 0.000 1.148 201 F CA 0.041 57.988 58.000 -0.088 0.000 1.352 201 F CB -0.696 38.228 39.000 -0.126 0.000 1.081 201 F HN 0.617 nan 8.300 nan 0.000 0.605 202 T N 3.570 118.170 114.554 0.077 0.000 2.870 202 T HA 0.451 4.801 4.350 0.000 0.000 0.300 202 T C 0.490 175.235 174.700 0.074 0.000 0.989 202 T CA 0.098 62.200 62.100 0.005 0.000 1.139 202 T CB 0.583 69.468 68.868 0.028 0.000 0.920 202 T HN 0.932 nan 8.240 nan 0.000 0.537 203 A N 2.249 125.059 122.820 -0.017 0.000 2.366 203 A HA 0.222 4.542 4.320 0.000 0.000 0.249 203 A C 1.441 179.079 177.584 0.090 0.000 1.084 203 A CA -0.478 51.599 52.037 0.066 0.000 0.794 203 A CB 0.038 19.048 19.000 0.017 0.000 1.034 203 A HN 1.015 nan 8.150 nan 0.000 0.491 204 E N 0.419 120.694 120.200 0.124 0.000 2.401 204 E HA 0.206 4.556 4.350 0.000 0.000 0.199 204 E C 0.886 177.505 176.600 0.032 0.000 1.023 204 E CA 0.951 57.383 56.400 0.054 0.000 0.859 204 E CB -0.113 29.646 29.700 0.097 0.000 0.780 204 E HN 1.289 nan 8.360 nan 0.000 0.523 205 G N -0.765 108.069 108.800 0.056 0.000 2.236 205 G HA2 -0.025 3.936 3.960 0.000 0.000 0.231 205 G HA3 -0.025 3.936 3.960 0.000 0.000 0.231 205 G C -1.317 173.661 174.900 0.130 0.000 1.334 205 G CA -0.459 44.668 45.100 0.045 0.000 1.137 205 G HN 0.319 nan 8.290 nan 0.000 0.482 206 Y N -2.475 117.792 120.300 -0.056 0.000 2.655 206 Y HA 0.815 5.365 4.550 0.000 0.000 0.336 206 Y C -0.709 175.159 175.900 -0.053 0.000 1.154 206 Y CA -1.563 56.508 58.100 -0.050 0.000 1.055 206 Y CB 1.489 39.923 38.460 -0.044 0.000 1.295 206 Y HN 0.751 nan 8.280 nan 0.000 0.465 207 V N 3.085 123.056 119.914 0.096 0.000 2.487 207 V HA 0.410 4.530 4.120 0.000 0.000 0.298 207 V C -0.655 175.535 176.094 0.160 0.000 1.028 207 V CA -0.777 61.527 62.300 0.007 0.000 0.860 207 V CB 1.660 33.444 31.823 -0.066 0.000 0.991 207 V HN 0.788 nan 8.190 nan 0.000 0.427 208 L N 6.197 127.529 121.223 0.181 0.000 2.296 208 L HA 0.701 5.041 4.340 0.000 0.000 0.286 208 L C -0.334 176.759 176.870 0.372 0.000 1.023 208 L CA -0.326 54.724 54.840 0.349 0.000 0.812 208 L CB 1.386 43.685 42.059 0.399 0.000 1.223 208 L HN 0.835 nan 8.230 nan 0.000 0.421 209 K N 3.612 124.174 120.400 0.270 0.000 2.556 209 K HA 0.653 4.973 4.320 0.000 0.000 0.274 209 K C -3.016 173.219 176.600 -0.609 0.000 0.966 209 K CA -2.041 54.146 56.287 -0.167 0.000 0.865 209 K CB 1.681 34.057 32.500 -0.206 0.000 1.444 209 K HN 0.095 nan 8.250 nan 0.000 0.433 210 P HA 0.075 nan 4.420 nan 0.000 0.269 210 P C 0.186 177.162 177.300 -0.540 0.000 1.209 210 P CA -0.487 61.842 63.100 -1.286 0.000 0.776 210 P CB 0.548 31.608 31.700 -1.068 0.000 0.876 211 C N 0.869 119.978 119.300 -0.318 0.000 2.440 211 C HA -0.090 4.371 4.460 0.000 0.000 0.278 211 C C 0.830 175.596 174.990 -0.373 0.000 1.295 211 C CA 0.928 59.762 59.018 -0.306 0.000 1.738 211 C CB -1.336 26.285 27.740 -0.198 0.000 1.987 211 C HN 0.496 nan 8.230 nan 0.000 0.492 212 Y N 0.675 120.910 120.300 -0.108 0.000 2.369 212 Y HA 0.372 4.923 4.550 0.000 0.000 0.337 212 Y C -2.129 173.698 175.900 -0.121 0.000 0.961 212 Y CA -3.081 54.994 58.100 -0.041 0.000 1.186 212 Y CB -0.367 38.103 38.460 0.016 0.000 1.139 212 Y HN 0.077 nan 8.280 nan 0.000 0.494 213 P HA -0.079 nan 4.420 nan 0.000 0.259 213 P C -0.535 176.729 177.300 -0.061 0.000 1.155 213 P CA 0.584 63.627 63.100 -0.094 0.000 0.759 213 P CB 0.428 32.201 31.700 0.121 0.000 0.753 214 S N 2.206 117.716 115.700 -0.317 0.000 2.541 214 S HA 0.732 5.202 4.470 0.000 0.000 0.280 214 S C -1.218 173.126 174.600 -0.426 0.000 1.112 214 S CA -0.776 57.322 58.200 -0.171 0.000 0.925 214 S CB 1.094 64.202 63.200 -0.153 0.000 1.067 214 S HN 0.329 nan 8.310 nan 0.000 0.479 215 W N 1.134 122.395 121.300 -0.064 0.000 3.399 215 W HA 0.810 5.470 4.660 0.000 0.000 0.413 215 W C -0.592 175.907 176.519 -0.032 0.000 1.376 215 W CA -1.033 56.282 57.345 -0.051 0.000 1.076 215 W CB 0.529 29.960 29.460 -0.047 0.000 2.141 215 W HN 0.615 nan 8.180 nan 0.000 0.660 216 L N 0.953 122.339 121.223 0.273 0.000 2.376 216 L HA 0.449 4.789 4.340 0.000 0.000 0.258 216 L C 1.265 178.214 176.870 0.132 0.000 1.013 216 L CA -1.227 53.699 54.840 0.143 0.000 0.822 216 L CB 1.818 43.949 42.059 0.120 0.000 1.388 216 L HN 0.314 nan 8.230 nan 0.000 0.413 217 R N 1.541 122.087 120.500 0.078 0.000 2.112 217 R HA -0.174 4.166 4.340 0.000 0.000 0.242 217 R C 1.532 177.866 176.300 0.056 0.000 1.137 217 R CA 2.037 58.169 56.100 0.053 0.000 0.944 217 R CB -1.006 29.314 30.300 0.035 0.000 0.857 217 R HN 0.805 nan 8.270 nan 0.000 0.435 218 N N 0.427 119.166 118.700 0.066 0.000 2.588 218 N HA -0.108 4.632 4.740 0.000 0.000 0.190 218 N C 0.969 176.525 175.510 0.077 0.000 1.094 218 N CA 1.313 54.401 53.050 0.062 0.000 0.921 218 N CB -0.263 38.264 38.487 0.066 0.000 0.959 218 N HN 0.433 nan 8.380 nan 0.000 0.448 219 G N -0.110 108.759 108.800 0.115 0.000 2.137 219 G HA2 -0.270 3.690 3.960 0.000 0.000 0.237 219 G HA3 -0.270 3.690 3.960 0.000 0.000 0.237 219 G C -0.594 174.482 174.900 0.292 0.000 1.002 219 G CA -0.143 45.046 45.100 0.148 0.000 0.702 219 G HN 0.567 nan 8.290 nan 0.000 0.515 220 N N -0.134 118.726 118.700 0.266 0.000 2.498 220 N HA 0.419 5.159 4.740 0.000 0.000 0.287 220 N C 0.364 175.960 175.510 0.143 0.000 1.097 220 N CA -0.687 52.478 53.050 0.192 0.000 0.973 220 N CB 0.912 39.482 38.487 0.139 0.000 1.153 220 N HN 0.336 nan 8.380 nan 0.000 0.472 221 R N 1.643 122.017 120.500 -0.210 0.000 2.441 221 R HA 0.197 4.537 4.340 0.000 0.000 0.284 221 R C -0.718 175.347 176.300 -0.392 0.000 1.070 221 R CA -0.470 55.110 56.100 -0.867 0.000 1.047 221 R CB 0.654 30.156 30.300 -1.329 0.000 1.016 221 R HN 0.276 nan 8.270 nan 0.000 0.477 222 V N 4.131 123.783 119.914 -0.437 0.000 2.287 222 V HA 0.359 4.479 4.120 0.000 0.000 0.246 222 V C -0.137 175.855 176.094 -0.169 0.000 1.165 222 V CA 0.025 62.264 62.300 -0.100 0.000 1.088 222 V CB 0.075 31.761 31.823 -0.228 0.000 1.242 222 V HN 0.803 nan 8.190 nan 0.000 0.497 223 A N 6.238 129.040 122.820 -0.030 0.000 2.437 223 A HA 0.836 5.156 4.320 0.000 0.000 0.293 223 A C -0.929 176.659 177.584 0.006 0.000 1.038 223 A CA -0.480 51.510 52.037 -0.078 0.000 0.708 223 A CB 1.244 20.078 19.000 -0.277 0.000 1.251 223 A HN 0.587 nan 8.150 nan 0.000 0.409 224 I N 1.972 122.617 120.570 0.125 0.000 2.525 224 I HA 0.438 4.608 4.170 0.000 0.000 0.301 224 I C 0.037 176.122 176.117 -0.053 0.000 0.992 224 I CA -0.754 60.588 61.300 0.070 0.000 1.162 224 I CB 2.298 40.426 38.000 0.215 0.000 1.332 224 I HN 0.768 nan 8.210 nan 0.000 0.458 225 K N 4.102 124.427 120.400 -0.125 0.000 2.292 225 K HA 0.675 4.995 4.320 0.000 0.000 0.257 225 K C -1.440 175.018 176.600 -0.236 0.000 0.940 225 K CA -0.645 55.531 56.287 -0.184 0.000 0.811 225 K CB 1.681 34.089 32.500 -0.152 0.000 1.120 225 K HN 0.495 nan 8.250 nan 0.000 0.428 226 C N 3.416 122.422 119.300 -0.490 0.000 2.492 226 C HA 0.368 4.828 4.460 0.000 0.000 0.284 226 C C -0.450 174.231 174.990 -0.514 0.000 1.082 226 C CA -1.032 57.530 59.018 -0.760 0.000 1.555 226 C CB -1.013 25.917 27.740 -1.350 0.000 1.798 226 C HN 0.788 nan 8.230 nan 0.000 0.413 227 K N 2.707 122.975 120.400 -0.219 0.000 2.110 227 K HA 0.351 4.671 4.320 0.000 0.000 0.263 227 K C 0.000 176.590 176.600 -0.017 0.000 0.975 227 K CA -0.229 56.012 56.287 -0.077 0.000 0.895 227 K CB 1.173 33.681 32.500 0.014 0.000 1.060 227 K HN 0.716 nan 8.250 nan 0.000 0.448 228 N N 0.988 119.683 118.700 -0.009 0.000 2.472 228 N HA -0.027 4.713 4.740 0.000 0.000 0.277 228 N C 0.666 176.198 175.510 0.038 0.000 1.081 228 N CA -0.172 52.889 53.050 0.019 0.000 0.973 228 N CB 1.680 40.172 38.487 0.008 0.000 1.105 228 N HN 0.669 nan 8.380 nan 0.000 0.470 229 S N 2.852 118.585 115.700 0.055 0.000 2.380 229 S HA -0.297 4.173 4.470 0.000 0.000 0.229 229 S C 0.754 175.363 174.600 0.016 0.000 1.050 229 S CA 1.040 59.263 58.200 0.039 0.000 1.100 229 S CB -0.827 62.387 63.200 0.023 0.000 0.984 229 S HN 0.822 nan 8.310 nan 0.000 0.434 230 K N 1.962 122.367 120.400 0.008 0.000 2.511 230 K HA 0.396 4.716 4.320 0.000 0.000 0.280 230 K C -0.136 176.454 176.600 -0.016 0.000 1.008 230 K CA 0.546 56.831 56.287 -0.003 0.000 1.050 230 K CB -0.583 31.916 32.500 -0.001 0.000 0.889 230 K HN 0.545 nan 8.250 nan 0.000 0.484 247 L N 1.925 123.156 121.223 0.013 0.000 2.483 247 L HA 0.259 4.599 4.340 0.000 0.000 0.276 247 L C 0.950 177.826 176.870 0.011 0.000 1.213 247 L CA 0.248 55.094 54.840 0.010 0.000 0.843 247 L CB 0.519 42.583 42.059 0.008 0.000 1.107 247 L HN 0.181 nan 8.230 nan 0.000 0.487 248 S N 1.008 116.712 115.700 0.007 0.000 2.618 248 S HA 0.434 4.904 4.470 0.000 0.000 0.284 248 S C 0.266 174.866 174.600 0.000 0.000 1.102 248 S CA -0.428 57.775 58.200 0.004 0.000 0.984 248 S CB 1.998 65.199 63.200 0.001 0.000 1.280 248 S HN 0.629 nan 8.310 nan 0.000 0.525 249 E N -0.061 120.136 120.200 -0.006 0.000 2.941 249 E HA 0.459 4.809 4.350 0.000 0.000 0.180 249 E C 1.897 178.491 176.600 -0.010 0.000 1.130 249 E CA 0.644 57.039 56.400 -0.007 0.000 1.243 249 E CB -0.897 28.798 29.700 -0.009 0.000 1.582 249 E HN 0.664 nan 8.360 nan 0.000 0.499 250 A N 0.622 123.431 122.820 -0.018 0.000 2.131 250 A HA -0.173 4.147 4.320 0.000 0.000 0.220 250 A C 1.741 179.315 177.584 -0.016 0.000 1.158 250 A CA 2.222 54.246 52.037 -0.020 0.000 0.665 250 A CB -0.677 18.304 19.000 -0.032 0.000 0.795 250 A HN 0.416 nan 8.150 nan 0.000 0.460 251 D N -1.508 118.884 120.400 -0.014 0.000 2.380 251 D HA -0.034 4.606 4.640 0.000 0.000 0.212 251 D C 1.563 177.859 176.300 -0.006 0.000 1.021 251 D CA 0.599 54.592 54.000 -0.011 0.000 0.884 251 D CB -0.280 40.514 40.800 -0.011 0.000 1.001 251 D HN 0.285 nan 8.370 nan 0.000 0.506 252 N N 0.474 119.171 118.700 -0.004 0.000 2.348 252 N HA -0.188 4.552 4.740 0.000 0.000 0.185 252 N C 1.504 177.016 175.510 0.003 0.000 1.019 252 N CA 1.362 54.412 53.050 -0.000 0.000 0.880 252 N CB -0.077 38.411 38.487 0.001 0.000 0.965 252 N HN 0.343 nan 8.380 nan 0.000 0.437 253 K N -0.321 120.080 120.400 0.002 0.000 2.211 253 K HA -0.077 4.243 4.320 0.000 0.000 0.203 253 K C 1.559 178.165 176.600 0.010 0.000 1.050 253 K CA 0.745 57.036 56.287 0.006 0.000 0.945 253 K CB -0.154 32.349 32.500 0.004 0.000 0.732 253 K HN 0.045 nan 8.250 nan 0.000 0.451 254 L N 1.571 122.796 121.223 0.003 0.000 2.012 254 L HA -0.160 4.180 4.340 0.000 0.000 0.210 254 L C 2.496 179.369 176.870 0.006 0.000 1.073 254 L CA 1.397 56.237 54.840 -0.000 0.000 0.748 254 L CB -1.031 41.021 42.059 -0.013 0.000 0.891 254 L HN 0.120 nan 8.230 nan 0.000 0.431 255 V N 0.251 120.169 119.914 0.005 0.000 2.324 255 V HA -0.243 3.877 4.120 0.000 0.000 0.250 255 V C 2.682 178.792 176.094 0.026 0.000 1.060 255 V CA 1.844 64.150 62.300 0.011 0.000 1.042 255 V CB -1.408 30.420 31.823 0.008 0.000 0.650 255 V HN 0.576 nan 8.190 nan 0.000 0.450 256 G N -0.373 108.443 108.800 0.026 0.000 2.422 256 G HA2 -0.214 3.746 3.960 0.000 0.000 0.218 256 G HA3 -0.214 3.746 3.960 0.000 0.000 0.218 256 G C 1.521 176.455 174.900 0.056 0.000 1.146 256 G CA 1.003 46.123 45.100 0.033 0.000 0.769 256 G HN 0.456 nan 8.290 nan 0.000 0.547 257 I N 0.497 121.106 120.570 0.065 0.000 2.133 257 I HA -0.031 4.139 4.170 0.000 0.000 0.238 257 I C 2.767 179.006 176.117 0.203 0.000 1.074 257 I CA 0.744 62.116 61.300 0.119 0.000 1.342 257 I CB -0.322 37.736 38.000 0.095 0.000 1.053 257 I HN 0.082 nan 8.210 nan 0.000 0.404 258 L N 0.081 121.371 121.223 0.112 0.000 2.043 258 L HA -0.270 4.070 4.340 0.000 0.000 0.212 258 L C 2.628 179.598 176.870 0.168 0.000 1.075 258 L CA 1.453 56.349 54.840 0.094 0.000 0.752 258 L CB -0.915 41.136 42.059 -0.012 0.000 0.891 258 L HN 0.285 nan 8.230 nan 0.000 0.432 259 A N -1.025 121.858 122.820 0.105 0.000 2.084 259 A HA -0.249 4.071 4.320 0.000 0.000 0.221 259 A C 2.295 179.935 177.584 0.094 0.000 1.161 259 A CA 1.906 53.991 52.037 0.080 0.000 0.653 259 A CB -1.103 17.927 19.000 0.049 0.000 0.802 259 A HN 0.602 nan 8.150 nan 0.000 0.457 260 C N -2.474 116.905 119.300 0.132 0.000 2.481 260 C HA 0.040 4.500 4.460 0.000 0.000 0.275 260 C C 1.907 176.882 174.990 -0.026 0.000 1.419 260 C CA 0.401 59.443 59.018 0.041 0.000 1.773 260 C CB -1.613 26.122 27.740 -0.008 0.000 1.862 260 C HN 0.727 nan 8.230 nan 0.000 0.530 261 Y N -0.186 120.110 120.300 -0.007 0.000 2.482 261 Y HA 0.220 4.770 4.550 0.000 0.000 0.270 261 Y C 1.136 177.030 175.900 -0.010 0.000 1.152 261 Y CA 0.173 58.268 58.100 -0.008 0.000 1.292 261 Y CB -0.189 38.265 38.460 -0.009 0.000 1.070 261 Y HN -0.033 nan 8.280 nan 0.000 0.528 262 V N 2.517 122.507 119.914 0.127 0.000 2.338 262 V HA 0.242 4.362 4.120 0.000 0.000 0.255 262 V C 0.248 176.362 176.094 0.034 0.000 1.082 262 V CA -0.042 62.297 62.300 0.066 0.000 0.951 262 V CB -0.561 31.291 31.823 0.050 0.000 1.102 262 V HN 0.351 nan 8.190 nan 0.000 0.489 263 T N 1.501 116.070 114.554 0.025 0.000 2.900 263 T HA 0.448 4.798 4.350 0.000 0.000 0.303 263 T C 0.375 175.082 174.700 0.012 0.000 1.142 263 T CA -0.715 61.392 62.100 0.012 0.000 1.007 263 T CB 1.776 70.643 68.868 -0.002 0.000 1.156 263 T HN 0.127 nan 8.240 nan 0.000 0.490 264 L N 1.923 123.154 121.223 0.014 0.000 2.261 264 L HA 0.075 4.415 4.340 0.000 0.000 0.216 264 L C 2.072 178.951 176.870 0.016 0.000 1.114 264 L CA 1.951 56.803 54.840 0.019 0.000 0.777 264 L CB -1.286 40.788 42.059 0.024 0.000 0.910 264 L HN 0.897 nan 8.230 nan 0.000 0.440 265 N N -0.415 118.291 118.700 0.009 0.000 2.106 265 N HA -0.235 4.505 4.740 0.000 0.000 0.188 265 N C 2.148 177.664 175.510 0.010 0.000 1.029 265 N CA 1.468 54.522 53.050 0.007 0.000 0.848 265 N CB -0.171 38.316 38.487 -0.001 0.000 1.007 265 N HN 0.315 nan 8.380 nan 0.000 0.423 266 R N -0.010 120.498 120.500 0.012 0.000 2.073 266 R HA -0.089 4.251 4.340 0.000 0.000 0.234 266 R C 1.828 178.136 176.300 0.013 0.000 1.134 266 R CA 1.428 57.539 56.100 0.018 0.000 0.952 266 R CB -0.430 29.889 30.300 0.032 0.000 0.850 266 R HN 0.097 nan 8.270 nan 0.000 0.433 267 V N 1.846 121.766 119.914 0.009 0.000 2.231 267 V HA -0.354 3.767 4.120 0.000 0.000 0.248 267 V C 1.844 177.950 176.094 0.019 0.000 1.054 267 V CA 2.493 64.796 62.300 0.006 0.000 1.015 267 V CB -0.836 30.991 31.823 0.006 0.000 0.638 267 V HN 0.535 nan 8.190 nan 0.000 0.444 268 N N 0.433 119.146 118.700 0.023 0.000 2.094 268 N HA -0.207 4.533 4.740 0.000 0.000 0.191 268 N C 1.620 177.140 175.510 0.017 0.000 1.023 268 N CA 1.461 54.524 53.050 0.023 0.000 0.857 268 N CB -0.293 38.204 38.487 0.017 0.000 1.013 268 N HN 0.515 nan 8.380 nan 0.000 0.426 269 N N 0.658 119.366 118.700 0.014 0.000 2.364 269 N HA -0.086 4.654 4.740 0.000 0.000 0.183 269 N C 1.671 177.188 175.510 0.013 0.000 1.022 269 N CA 0.595 53.652 53.050 0.012 0.000 0.883 269 N CB -0.132 38.362 38.487 0.012 0.000 0.965 269 N HN 0.118 nan 8.380 nan 0.000 0.438 270 V N 1.613 121.535 119.914 0.013 0.000 2.302 270 V HA -0.068 4.052 4.120 0.000 0.000 0.243 270 V C 2.293 178.397 176.094 0.018 0.000 1.036 270 V CA 0.825 63.132 62.300 0.011 0.000 1.020 270 V CB -0.207 31.618 31.823 0.003 0.000 0.657 270 V HN 0.154 nan 8.190 nan 0.000 0.453 271 I N -0.085 120.501 120.570 0.027 0.000 2.248 271 I HA -0.288 3.882 4.170 0.000 0.000 0.248 271 I C 2.703 178.835 176.117 0.025 0.000 1.107 271 I CA 1.807 63.130 61.300 0.038 0.000 1.373 271 I CB -0.510 37.520 38.000 0.050 0.000 1.055 271 I HN 0.306 nan 8.210 nan 0.000 0.418 272 S N 0.752 116.463 115.700 0.018 0.000 2.359 272 S HA -0.221 4.249 4.470 0.000 0.000 0.224 272 S C 1.829 176.436 174.600 0.012 0.000 1.035 272 S CA 1.563 59.770 58.200 0.012 0.000 1.018 272 S CB -0.152 63.054 63.200 0.010 0.000 0.876 272 S HN 0.339 nan 8.310 nan 0.000 0.448 273 K N 0.050 120.457 120.400 0.012 0.000 2.616 273 K HA 0.148 4.468 4.320 0.000 0.000 0.192 273 K C 0.759 177.366 176.600 0.012 0.000 1.031 273 K CA 0.346 56.639 56.287 0.010 0.000 1.004 273 K CB -0.015 32.491 32.500 0.009 0.000 0.810 273 K HN 0.455 nan 8.250 nan 0.000 0.497 274 I N -2.956 117.624 120.570 0.016 0.000 4.640 274 I HA 0.251 4.421 4.170 0.000 0.000 0.246 274 I C 1.390 177.518 176.117 0.018 0.000 0.683 274 I CA -0.063 61.248 61.300 0.020 0.000 2.740 274 I CB 0.740 38.757 38.000 0.029 0.000 1.472 274 I HN 0.113 nan 8.210 nan 0.000 0.518 275 G N -0.186 108.627 108.800 0.022 0.000 3.514 275 G HA2 -0.113 3.847 3.960 0.000 0.000 0.197 275 G HA3 -0.113 3.847 3.960 0.000 0.000 0.197 275 G C -0.014 174.896 174.900 0.018 0.000 1.098 275 G CA -0.553 44.556 45.100 0.015 0.000 0.884 275 G HN 0.294 nan 8.290 nan 0.000 0.433 276 E N 1.728 121.945 120.200 0.027 0.000 1.858 276 E HA 0.233 4.583 4.350 0.000 0.000 0.278 276 E C 0.127 176.758 176.600 0.051 0.000 1.172 276 E CA 0.242 56.662 56.400 0.034 0.000 1.127 276 E CB -0.268 29.455 29.700 0.039 0.000 1.084 276 E HN 0.559 nan 8.360 nan 0.000 0.455 277 I N 1.749 122.335 120.570 0.026 0.000 2.224 277 I HA 0.181 4.351 4.170 0.000 0.000 0.293 277 I C 0.982 177.088 176.117 -0.017 0.000 1.155 277 I CA -0.388 60.920 61.300 0.013 0.000 1.297 277 I CB 0.614 38.584 38.000 -0.050 0.000 1.487 277 I HN 0.109 nan 8.210 nan 0.000 0.564 278 G N 5.101 113.938 108.800 0.061 0.000 2.434 278 G HA2 0.427 4.387 3.960 0.000 0.000 0.330 278 G HA3 0.427 4.387 3.960 0.000 0.000 0.330 278 G C -1.582 173.391 174.900 0.122 0.000 1.155 278 G CA -1.319 43.815 45.100 0.056 0.000 0.917 278 G HN 0.298 nan 8.290 nan 0.000 0.493 279 P HA -0.067 nan 4.420 nan 0.000 0.226 279 P C 0.440 177.959 177.300 0.366 0.000 1.146 279 P CA 0.950 64.150 63.100 0.166 0.000 0.773 279 P CB 0.215 31.961 31.700 0.076 0.000 0.772 280 K N -0.856 119.717 120.400 0.289 0.000 2.593 280 K HA 0.285 4.605 4.320 0.000 0.000 0.208 280 K C -0.193 176.558 176.600 0.253 0.000 1.051 280 K CA -0.102 56.332 56.287 0.246 0.000 1.111 280 K CB -0.494 32.089 32.500 0.138 0.000 0.849 280 K HN -0.079 nan 8.250 nan 0.000 0.479 281 D N -0.383 120.259 120.400 0.405 0.000 2.501 281 D HA 0.154 4.794 4.640 0.000 0.000 0.224 281 D C 0.432 176.789 176.300 0.096 0.000 1.202 281 D CA -0.325 53.843 54.000 0.279 0.000 0.829 281 D CB 0.001 40.983 40.800 0.304 0.000 1.023 281 D HN 0.123 nan 8.370 nan 0.000 0.499 282 F N 1.695 121.477 119.950 -0.279 0.000 2.043 282 F HA -0.139 4.388 4.527 0.000 0.000 0.297 282 F C 2.378 177.895 175.800 -0.472 0.000 1.121 282 F CA 2.006 59.429 58.000 -0.963 0.000 1.199 282 F CB -0.298 38.142 39.000 -0.934 0.000 0.968 282 F HN 0.103 nan 8.300 nan 0.000 0.478 283 G N -0.386 108.440 108.800 0.044 0.000 2.448 283 G HA2 -0.292 3.668 3.960 0.000 0.000 0.219 283 G HA3 -0.292 3.668 3.960 0.000 0.000 0.219 283 G C 1.662 176.523 174.900 -0.065 0.000 1.127 283 G CA 0.878 45.986 45.100 0.014 0.000 0.766 283 G HN 0.395 nan 8.290 nan 0.000 0.552 284 K N 0.042 120.410 120.400 -0.054 0.000 2.031 284 K HA 0.007 4.327 4.320 0.000 0.000 0.205 284 K C 2.558 179.115 176.600 -0.071 0.000 1.049 284 K CA 1.028 57.296 56.287 -0.032 0.000 0.939 284 K CB -0.203 32.311 32.500 0.023 0.000 0.717 284 K HN 0.162 nan 8.250 nan 0.000 0.438 285 V N 2.793 122.631 119.914 -0.126 0.000 2.223 285 V HA -0.341 3.779 4.120 0.000 0.000 0.244 285 V C 2.525 178.505 176.094 -0.190 0.000 1.045 285 V CA 2.362 64.579 62.300 -0.138 0.000 1.000 285 V CB -0.677 31.037 31.823 -0.183 0.000 0.635 285 V HN 0.571 nan 8.190 nan 0.000 0.445 286 M N 0.982 120.383 119.600 -0.332 0.000 2.149 286 M HA -0.023 4.457 4.480 0.000 0.000 0.261 286 M C 2.045 178.259 176.300 -0.143 0.000 1.064 286 M CA 2.512 57.650 55.300 -0.269 0.000 1.102 286 M CB -1.386 31.002 32.600 -0.354 0.000 1.369 286 M HN 0.192 nan 8.290 nan 0.000 0.408 287 G N 1.573 110.303 108.800 -0.116 0.000 2.459 287 G HA2 -0.147 3.813 3.960 0.000 0.000 0.217 287 G HA3 -0.147 3.813 3.960 0.000 0.000 0.217 287 G C 1.513 176.381 174.900 -0.053 0.000 1.183 287 G CA 1.299 46.360 45.100 -0.066 0.000 0.776 287 G HN 0.501 nan 8.290 nan 0.000 0.552 288 L N 0.370 121.562 121.223 -0.051 0.000 2.141 288 L HA -0.028 4.312 4.340 0.000 0.000 0.209 288 L C 3.169 180.018 176.870 -0.036 0.000 1.094 288 L CA 1.323 56.142 54.840 -0.035 0.000 0.763 288 L CB -0.565 41.479 42.059 -0.024 0.000 0.908 288 L HN 0.169 nan 8.230 nan 0.000 0.437 289 T N -0.652 113.870 114.554 -0.052 0.000 2.708 289 T HA -0.152 4.198 4.350 0.000 0.000 0.266 289 T C 2.010 176.688 174.700 -0.036 0.000 1.037 289 T CA 1.364 63.438 62.100 -0.043 0.000 1.146 289 T CB -0.231 68.597 68.868 -0.067 0.000 0.865 289 T HN 0.049 nan 8.240 nan 0.000 0.435 290 V N 1.898 121.783 119.914 -0.048 0.000 2.469 290 V HA -0.199 3.921 4.120 0.000 0.000 0.251 290 V C 2.764 178.834 176.094 -0.039 0.000 1.064 290 V CA 1.472 63.747 62.300 -0.042 0.000 1.066 290 V CB -0.638 31.160 31.823 -0.043 0.000 0.667 290 V HN 0.459 nan 8.190 nan 0.000 0.461 291 Q N -0.285 119.494 119.800 -0.035 0.000 1.993 291 Q HA -0.240 4.100 4.340 0.000 0.000 0.202 291 Q C 2.176 178.159 176.000 -0.028 0.000 0.984 291 Q CA 1.961 57.746 55.803 -0.030 0.000 0.837 291 Q CB -0.769 27.954 28.738 -0.024 0.000 0.902 291 Q HN 0.627 nan 8.270 nan 0.000 0.423 292 D N 0.653 121.042 120.400 -0.017 0.000 2.149 292 D HA -0.164 4.476 4.640 0.000 0.000 0.194 292 D C 1.925 178.221 176.300 -0.008 0.000 1.001 292 D CA 1.091 55.089 54.000 -0.004 0.000 0.849 292 D CB -0.254 40.552 40.800 0.009 0.000 0.939 292 D HN 0.221 nan 8.370 nan 0.000 0.449 293 I N -0.171 120.387 120.570 -0.020 0.000 2.142 293 I HA -0.246 3.924 4.170 0.000 0.000 0.240 293 I C 2.332 178.366 176.117 -0.139 0.000 1.078 293 I CA 0.416 61.679 61.300 -0.062 0.000 1.343 293 I CB -0.221 37.747 38.000 -0.054 0.000 1.046 293 I HN 0.135 nan 8.210 nan 0.000 0.405 294 L N 0.544 121.706 121.223 -0.103 0.000 2.079 294 L HA -0.205 4.135 4.340 0.000 0.000 0.210 294 L C 2.647 179.462 176.870 -0.091 0.000 1.081 294 L CA 1.837 56.614 54.840 -0.105 0.000 0.752 294 L CB -1.332 40.685 42.059 -0.070 0.000 0.896 294 L HN 0.350 nan 8.230 nan 0.000 0.433 295 E N -0.163 119.999 120.200 -0.063 0.000 1.999 295 E HA -0.259 4.091 4.350 0.000 0.000 0.194 295 E C 1.908 178.481 176.600 -0.044 0.000 0.995 295 E CA 1.108 57.483 56.400 -0.042 0.000 0.825 295 E CB -0.307 29.379 29.700 -0.022 0.000 0.777 295 E HN 0.489 nan 8.360 nan 0.000 0.459 296 E N 0.310 120.493 120.200 -0.028 0.000 2.097 296 E HA -0.216 4.134 4.350 0.000 0.000 0.196 296 E C 2.090 178.664 176.600 -0.042 0.000 1.000 296 E CA 1.801 58.205 56.400 0.006 0.000 0.804 296 E CB -0.078 29.672 29.700 0.084 0.000 0.740 296 E HN 0.123 nan 8.360 nan 0.000 0.454 297 T N -0.546 113.888 114.554 -0.201 0.000 2.833 297 T HA -0.165 4.185 4.350 0.000 0.000 0.269 297 T C 1.949 176.558 174.700 -0.151 0.000 1.054 297 T CA 1.795 63.694 62.100 -0.335 0.000 1.135 297 T CB -0.369 68.181 68.868 -0.530 0.000 0.869 297 T HN 0.373 nan 8.240 nan 0.000 0.466 298 S N 0.522 116.160 115.700 -0.105 0.000 2.383 298 S HA -0.037 4.434 4.470 0.000 0.000 0.227 298 S C 2.202 176.781 174.600 -0.034 0.000 1.026 298 S CA 0.758 58.920 58.200 -0.063 0.000 0.981 298 S CB -0.418 62.752 63.200 -0.051 0.000 0.818 298 S HN 0.511 nan 8.310 nan 0.000 0.472 299 R N 0.774 121.261 120.500 -0.022 0.000 2.070 299 R HA -0.016 4.324 4.340 0.000 0.000 0.233 299 R C 2.068 178.373 176.300 0.009 0.000 1.137 299 R CA 1.739 57.838 56.100 -0.002 0.000 0.945 299 R CB -0.406 29.900 30.300 0.011 0.000 0.845 299 R HN 0.403 nan 8.270 nan 0.000 0.430 300 E N -0.935 119.279 120.200 0.023 0.000 2.501 300 E HA -0.085 4.265 4.350 0.000 0.000 0.203 300 E C 0.828 177.442 176.600 0.024 0.000 1.072 300 E CA 0.985 57.410 56.400 0.042 0.000 0.885 300 E CB -0.084 29.673 29.700 0.096 0.000 0.813 300 E HN 0.650 nan 8.360 nan 0.000 0.556 301 G N 0.113 108.916 108.800 0.004 0.000 2.141 301 G HA2 -0.282 3.678 3.960 0.000 0.000 0.231 301 G HA3 -0.282 3.678 3.960 0.000 0.000 0.231 301 G C 0.184 175.079 174.900 -0.008 0.000 0.984 301 G CA -0.006 45.093 45.100 -0.001 0.000 0.660 301 G HN 0.277 nan 8.290 nan 0.000 0.525 302 I N 2.502 123.059 120.570 -0.021 0.000 2.278 302 I HA 0.266 4.436 4.170 0.000 0.000 0.296 302 I C 0.990 177.078 176.117 -0.048 0.000 1.121 302 I CA -0.034 61.245 61.300 -0.035 0.000 1.267 302 I CB 0.901 38.862 38.000 -0.065 0.000 1.447 302 I HN 0.131 nan 8.210 nan 0.000 0.509 303 T N 6.812 121.346 114.554 -0.033 0.000 2.869 303 T HA 0.335 4.685 4.350 0.000 0.000 0.295 303 T C 0.948 175.627 174.700 -0.035 0.000 0.987 303 T CA -0.585 61.495 62.100 -0.033 0.000 1.109 303 T CB 0.631 69.485 68.868 -0.023 0.000 0.932 303 T HN 0.510 nan 8.240 nan 0.000 0.518 304 L N 3.487 124.688 121.223 -0.037 0.000 2.858 304 L HA 0.283 4.623 4.340 0.000 0.000 0.251 304 L C 1.843 178.697 176.870 -0.026 0.000 1.149 304 L CA 0.138 54.958 54.840 -0.035 0.000 0.955 304 L CB -1.840 40.192 42.059 -0.045 0.000 1.289 304 L HN 0.750 nan 8.230 nan 0.000 0.542 305 T N -2.166 112.374 114.554 -0.023 0.000 2.809 305 T HA -0.079 4.271 4.350 0.000 0.000 0.260 305 T C 1.377 176.069 174.700 -0.013 0.000 1.039 305 T CA 0.679 62.769 62.100 -0.017 0.000 1.141 305 T CB -0.288 68.571 68.868 -0.016 0.000 0.869 305 T HN 0.221 nan 8.240 nan 0.000 0.437 306 Q N 2.026 121.817 119.800 -0.015 0.000 2.259 306 Q HA 0.552 4.892 4.340 0.000 0.000 0.228 306 Q C 0.317 176.308 176.000 -0.014 0.000 0.909 306 Q CA -0.127 55.668 55.803 -0.013 0.000 0.948 306 Q CB -0.882 27.847 28.738 -0.014 0.000 1.041 306 Q HN 0.742 nan 8.270 nan 0.000 0.445 307 A N 0.503 123.315 122.820 -0.013 0.000 2.322 307 A HA 0.151 4.471 4.320 0.000 0.000 0.269 307 A C 0.632 178.211 177.584 -0.008 0.000 1.094 307 A CA -0.397 51.633 52.037 -0.013 0.000 0.807 307 A CB 0.441 19.433 19.000 -0.015 0.000 1.047 307 A HN 0.148 nan 8.150 nan 0.000 0.487 308 D N 0.131 120.526 120.400 -0.009 0.000 2.363 308 D HA -0.016 4.624 4.640 0.000 0.000 0.226 308 D C -0.129 176.175 176.300 0.006 0.000 1.020 308 D CA 0.801 54.799 54.000 -0.003 0.000 0.892 308 D CB 0.029 40.823 40.800 -0.011 0.000 0.900 308 D HN 0.412 nan 8.370 nan 0.000 0.531 309 N N -0.816 117.885 118.700 0.002 0.000 3.506 309 N HA 0.013 4.753 4.740 0.000 0.000 0.174 309 N C -2.352 173.156 175.510 -0.003 0.000 1.488 309 N CA -0.564 52.488 53.050 0.004 0.000 0.834 309 N CB 1.142 39.632 38.487 0.005 0.000 1.677 309 N HN -0.065 nan 8.380 nan 0.000 0.654 310 P HA -0.185 nan 4.420 nan 0.000 0.216 310 P C 1.317 178.609 177.300 -0.013 0.000 1.153 310 P CA 1.524 64.618 63.100 -0.010 0.000 0.858 310 P CB 0.292 31.987 31.700 -0.008 0.000 0.789 311 S N 0.288 115.981 115.700 -0.011 0.000 2.335 311 S HA -0.138 4.332 4.470 0.000 0.000 0.217 311 S C 2.158 176.750 174.600 -0.013 0.000 1.032 311 S CA 0.976 59.168 58.200 -0.014 0.000 0.985 311 S CB -1.830 61.361 63.200 -0.015 0.000 0.896 311 S HN 0.022 nan 8.310 nan 0.000 0.445 312 L N 1.857 123.074 121.223 -0.010 0.000 2.021 312 L HA -0.111 4.229 4.340 0.000 0.000 0.215 312 L C 2.271 179.136 176.870 -0.009 0.000 1.074 312 L CA 1.630 56.465 54.840 -0.008 0.000 0.760 312 L CB -0.839 41.218 42.059 -0.004 0.000 0.889 312 L HN 0.281 nan 8.230 nan 0.000 0.433 313 I N 0.026 120.589 120.570 -0.011 0.000 2.053 313 I HA -0.385 3.785 4.170 0.000 0.000 0.236 313 I C 2.499 178.605 176.117 -0.018 0.000 1.038 313 I CA 1.885 63.176 61.300 -0.014 0.000 1.304 313 I CB -1.316 36.672 38.000 -0.019 0.000 1.023 313 I HN 0.373 nan 8.210 nan 0.000 0.395 314 K N 0.261 120.648 120.400 -0.022 0.000 2.173 314 K HA -0.253 4.067 4.320 0.000 0.000 0.207 314 K C 2.129 178.717 176.600 -0.019 0.000 1.046 314 K CA 1.559 57.831 56.287 -0.024 0.000 0.929 314 K CB -0.178 32.307 32.500 -0.025 0.000 0.720 314 K HN 0.294 nan 8.250 nan 0.000 0.453 315 K N 0.791 121.182 120.400 -0.015 0.000 2.031 315 K HA -0.108 4.212 4.320 0.000 0.000 0.205 315 K C 1.893 178.489 176.600 -0.008 0.000 1.049 315 K CA 1.026 57.306 56.287 -0.012 0.000 0.939 315 K CB 0.251 32.744 32.500 -0.011 0.000 0.717 315 K HN 0.035 nan 8.250 nan 0.000 0.438 316 E N 1.063 121.259 120.200 -0.006 0.000 2.153 316 E HA -0.206 4.144 4.350 0.000 0.000 0.194 316 E C 2.035 178.634 176.600 -0.002 0.000 0.988 316 E CA 0.651 57.050 56.400 -0.002 0.000 0.811 316 E CB -0.215 29.485 29.700 -0.001 0.000 0.746 316 E HN 0.339 nan 8.360 nan 0.000 0.466 317 L N 1.197 122.415 121.223 -0.008 0.000 1.989 317 L HA -0.199 4.141 4.340 0.000 0.000 0.211 317 L C 2.615 179.480 176.870 -0.010 0.000 1.071 317 L CA 1.723 56.557 54.840 -0.010 0.000 0.749 317 L CB -0.319 41.726 42.059 -0.023 0.000 0.890 317 L HN 0.108 nan 8.230 nan 0.000 0.431 318 V N -2.098 117.808 119.914 -0.013 0.000 2.490 318 V HA -0.283 3.837 4.120 0.000 0.000 0.250 318 V C 2.503 178.597 176.094 -0.000 0.000 1.061 318 V CA 2.148 64.440 62.300 -0.013 0.000 1.064 318 V CB -0.924 30.892 31.823 -0.012 0.000 0.670 318 V HN 0.536 nan 8.190 nan 0.000 0.461 319 K N -0.119 120.284 120.400 0.005 0.000 2.097 319 K HA -0.138 4.182 4.320 0.000 0.000 0.206 319 K C 2.171 178.782 176.600 0.018 0.000 1.049 319 K CA 2.238 58.534 56.287 0.014 0.000 0.933 319 K CB -0.233 32.274 32.500 0.011 0.000 0.717 319 K HN 0.603 nan 8.250 nan 0.000 0.442 320 M N 0.391 119.998 119.600 0.012 0.000 2.132 320 M HA -0.131 4.349 4.480 0.000 0.000 0.263 320 M C 2.188 178.494 176.300 0.009 0.000 1.065 320 M CA 1.109 56.418 55.300 0.015 0.000 1.122 320 M CB -0.281 32.329 32.600 0.017 0.000 1.365 320 M HN -0.081 nan 8.290 nan 0.000 0.411 321 V N 0.648 120.558 119.914 -0.007 0.000 2.490 321 V HA -0.263 3.857 4.120 0.000 0.000 0.250 321 V C 2.243 178.307 176.094 -0.049 0.000 1.061 321 V CA 1.764 64.043 62.300 -0.036 0.000 1.064 321 V CB -0.951 30.834 31.823 -0.062 0.000 0.670 321 V HN 0.533 nan 8.190 nan 0.000 0.461 322 Q N -0.501 119.300 119.800 0.001 0.000 2.062 322 Q HA -0.156 4.184 4.340 0.000 0.000 0.196 322 Q C 2.085 178.155 176.000 0.116 0.000 0.967 322 Q CA 1.435 57.292 55.803 0.091 0.000 0.832 322 Q CB -0.195 28.635 28.738 0.154 0.000 0.899 322 Q HN 0.597 nan 8.270 nan 0.000 0.442 323 D N 0.019 120.461 120.400 0.071 0.000 2.265 323 D HA -0.115 4.525 4.640 0.000 0.000 0.208 323 D C 1.724 178.062 176.300 0.064 0.000 0.977 323 D CA 0.900 54.939 54.000 0.064 0.000 0.871 323 D CB 0.253 41.078 40.800 0.042 0.000 0.925 323 D HN 0.087 nan 8.370 nan 0.000 0.485 324 V N 0.655 120.597 119.914 0.047 0.000 2.685 324 V HA -0.034 4.086 4.120 0.000 0.000 0.244 324 V C 2.410 178.533 176.094 0.048 0.000 1.054 324 V CA 0.361 62.684 62.300 0.039 0.000 1.076 324 V CB 0.127 31.962 31.823 0.019 0.000 0.725 324 V HN 0.155 nan 8.190 nan 0.000 0.467 325 L N 0.039 121.270 121.223 0.012 0.000 1.988 325 L HA -0.172 4.168 4.340 0.000 0.000 0.207 325 L C 2.769 179.745 176.870 0.176 0.000 1.071 325 L CA 1.955 56.782 54.840 -0.022 0.000 0.744 325 L CB -0.385 41.444 42.059 -0.383 0.000 0.893 325 L HN 0.262 nan 8.230 nan 0.000 0.433 326 R N 0.161 120.844 120.500 0.305 0.000 2.162 326 R HA -0.236 4.104 4.340 0.000 0.000 0.245 326 R C -0.650 175.819 176.300 0.283 0.000 1.129 326 R CA 2.680 59.025 56.100 0.409 0.000 0.940 326 R CB -1.475 28.982 30.300 0.262 0.000 0.875 326 R HN 0.291 nan 8.270 nan 0.000 0.437 327 P HA -0.067 nan 4.420 nan 0.000 0.229 327 P C -0.403 176.983 177.300 0.142 0.000 1.150 327 P CA 1.618 64.798 63.100 0.133 0.000 0.765 327 P CB 0.248 32.003 31.700 0.092 0.000 0.783 328 A N -3.199 119.737 122.820 0.192 0.000 2.592 328 A HA 0.136 4.456 4.320 0.000 0.000 0.290 328 A C 1.192 178.931 177.584 0.258 0.000 0.998 328 A CA -0.645 51.494 52.037 0.170 0.000 0.983 328 A CB -1.069 18.003 19.000 0.120 0.000 1.240 328 A HN 0.225 nan 8.150 nan 0.000 0.535 329 W N 0.247 121.612 121.300 0.108 0.000 2.494 329 W HA -0.052 4.608 4.660 0.000 0.000 0.286 329 W C 1.014 177.591 176.519 0.097 0.000 1.218 329 W CA 1.179 58.605 57.345 0.136 0.000 1.313 329 W CB 0.076 29.723 29.460 0.311 0.000 1.105 329 W HN 0.322 nan 8.180 nan 0.000 0.561 330 I N 1.075 121.707 120.570 0.104 0.000 2.454 330 I HA -0.263 3.907 4.170 0.000 0.000 0.254 330 I C 1.628 177.674 176.117 -0.118 0.000 1.156 330 I CA 1.350 62.619 61.300 -0.052 0.000 1.433 330 I CB -0.551 37.468 38.000 0.032 0.000 1.082 330 I HN -0.114 nan 8.210 nan 0.000 0.432 331 E N 0.697 120.858 120.200 -0.066 0.000 2.463 331 E HA 0.163 4.513 4.350 0.000 0.000 0.191 331 E C 0.029 176.549 176.600 -0.133 0.000 1.083 331 E CA 0.270 56.628 56.400 -0.070 0.000 0.872 331 E CB 0.081 29.772 29.700 -0.014 0.000 0.966 331 E HN 0.368 nan 8.360 nan 0.000 0.491 332 L N 0.000 121.057 121.223 -0.277 0.000 2.949 332 L HA 0.000 4.340 4.340 0.000 0.000 0.249 332 L CA 0.000 54.616 54.840 -0.374 0.000 0.813 332 L CB 0.000 41.809 42.059 -0.416 0.000 0.961 332 L HN 0.000 nan 8.230 nan 0.000 0.502