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 2ja5_1_D DATA FIRST_RESID 4 DATA SEQUENCE STSTFQTRRR RLKKVEEEEN AATLQLGQEF QLKQINHQGE EEELIALNLS DATA SEQUENCE EARLVIKEAL VERRRAFKRS QKKXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXTREKEL ESIDVLLEQT TGGNNKDLKN TMQYLTNFSR DATA SEQUENCE FRDQETVGAV IQLLKSTGLH PFEVAQLGSL ACDTADEAKT LIPSLNNKIS DATA SEQUENCE DDELERILKE LSNLETLY 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.602 174.600 0.004 0.000 1.055 4 S CA 0.000 58.200 58.200 0.001 0.000 1.107 4 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 5 T N 2.123 116.678 114.554 0.001 0.000 3.856 5 T HA 0.362 4.712 4.350 -0.000 0.000 0.163 5 T C -0.502 174.199 174.700 0.003 0.000 0.503 5 T CA 0.336 62.439 62.100 0.006 0.000 0.915 5 T CB -0.739 68.140 68.868 0.018 0.000 1.363 5 T HN 1.444 nan 8.240 nan 0.000 0.523 6 S N 1.881 117.574 115.700 -0.013 0.000 2.537 6 S HA 0.276 4.746 4.470 -0.000 0.000 0.280 6 S C 0.512 175.106 174.600 -0.011 0.000 1.335 6 S CA 0.191 58.375 58.200 -0.028 0.000 1.025 6 S CB 0.956 64.122 63.200 -0.057 0.000 0.836 6 S HN 0.786 nan 8.310 nan 0.000 0.523 7 T N 1.636 116.180 114.554 -0.016 0.000 2.934 7 T HA 0.350 4.700 4.350 -0.000 0.000 0.328 7 T C -0.145 174.591 174.700 0.060 0.000 1.068 7 T CA -0.751 61.366 62.100 0.029 0.000 1.018 7 T CB -0.729 68.134 68.868 -0.007 0.000 1.009 7 T HN 0.516 nan 8.240 nan 0.000 0.471 8 F N 3.924 123.870 119.950 -0.007 0.000 2.250 8 F HA -0.082 4.445 4.527 0.000 0.000 0.138 8 F C 0.848 176.639 175.800 -0.014 0.000 1.153 8 F CA 1.305 59.304 58.000 -0.001 0.000 0.703 8 F CB -0.268 38.743 39.000 0.018 0.000 0.513 8 F HN 0.632 nan 8.300 nan 0.000 0.775 9 Q N 0.508 120.335 119.800 0.044 0.000 3.087 9 Q HA 0.058 4.398 4.340 -0.000 0.000 0.202 9 Q C -0.308 175.680 176.000 -0.021 0.000 0.763 9 Q CA -0.154 55.669 55.803 0.033 0.000 1.023 9 Q CB 0.431 29.196 28.738 0.045 0.000 1.570 9 Q HN 0.059 nan 8.270 nan 0.000 0.494 10 T N 3.806 118.338 114.554 -0.038 0.000 3.416 10 T HA 0.192 4.542 4.350 -0.000 0.000 0.247 10 T C -0.179 174.504 174.700 -0.028 0.000 0.973 10 T CA -0.108 61.966 62.100 -0.043 0.000 1.166 10 T CB -0.234 68.603 68.868 -0.051 0.000 1.040 10 T HN 0.256 nan 8.240 nan 0.000 0.746 11 R N 3.889 124.372 120.500 -0.029 0.000 2.288 11 R HA 0.101 4.441 4.340 -0.000 0.000 0.330 11 R C 0.700 176.986 176.300 -0.023 0.000 1.069 11 R CA -0.293 55.792 56.100 -0.024 0.000 0.941 11 R CB 0.043 30.326 30.300 -0.029 0.000 0.998 11 R HN 0.613 nan 8.270 nan 0.000 0.452 12 R N 4.071 124.559 120.500 -0.019 0.000 2.637 12 R HA -0.077 4.263 4.340 -0.000 0.000 0.331 12 R C -0.436 175.854 176.300 -0.017 0.000 1.166 12 R CA -0.150 55.940 56.100 -0.018 0.000 0.993 12 R CB 0.041 30.332 30.300 -0.014 0.000 1.012 12 R HN 0.305 nan 8.270 nan 0.000 0.461 13 R N 3.324 123.813 120.500 -0.018 0.000 2.272 13 R HA 0.124 4.464 4.340 -0.000 0.000 0.334 13 R C -0.513 175.779 176.300 -0.014 0.000 1.117 13 R CA -0.182 55.908 56.100 -0.017 0.000 0.966 13 R CB 0.216 30.505 30.300 -0.019 0.000 1.049 13 R HN 0.344 nan 8.270 nan 0.000 0.477 14 R N 3.490 123.982 120.500 -0.013 0.000 2.870 14 R HA 0.131 4.471 4.340 -0.000 0.000 0.254 14 R C 0.193 176.487 176.300 -0.010 0.000 1.392 14 R CA -0.409 55.684 56.100 -0.011 0.000 1.322 14 R CB 0.127 30.421 30.300 -0.010 0.000 1.205 14 R HN 0.652 nan 8.270 nan 0.000 0.597 15 L N 1.479 122.695 121.223 -0.010 0.000 3.419 15 L HA -0.415 3.925 4.340 -0.000 0.000 0.211 15 L C 0.210 177.074 176.870 -0.009 0.000 4.425 15 L CA 2.349 57.183 54.840 -0.009 0.000 0.584 15 L CB -0.622 41.433 42.059 -0.008 0.000 3.534 15 L HN 0.581 nan 8.230 nan 0.000 0.751 16 K N 1.240 121.635 120.400 -0.009 0.000 2.243 16 K HA 0.122 4.442 4.320 -0.000 0.000 0.232 16 K C -0.150 176.444 176.600 -0.009 0.000 1.237 16 K CA -0.096 56.186 56.287 -0.008 0.000 1.161 16 K CB 0.011 32.506 32.500 -0.007 0.000 1.505 16 K HN 0.275 nan 8.250 nan 0.000 0.271 17 K N 1.738 122.132 120.400 -0.010 0.000 2.083 17 K HA 0.098 4.418 4.320 -0.000 0.000 0.246 17 K C -1.046 175.548 176.600 -0.010 0.000 1.160 17 K CA -0.171 56.110 56.287 -0.011 0.000 1.060 17 K CB 0.435 32.928 32.500 -0.012 0.000 1.417 17 K HN 0.408 nan 8.250 nan 0.000 0.329 18 V N 4.237 124.146 119.914 -0.009 0.000 2.637 18 V HA 0.346 4.466 4.120 -0.000 0.000 0.274 18 V C -1.014 175.074 176.094 -0.008 0.000 1.004 18 V CA -0.115 62.180 62.300 -0.008 0.000 0.894 18 V CB 1.107 32.926 31.823 -0.007 0.000 1.046 18 V HN 0.825 nan 8.190 nan 0.000 0.467 19 E N 3.731 123.925 120.200 -0.009 0.000 2.108 19 E HA -0.016 4.334 4.350 -0.000 0.000 0.135 19 E C -0.501 176.093 176.600 -0.010 0.000 0.799 19 E CA -0.356 56.038 56.400 -0.009 0.000 1.327 19 E CB -0.555 29.139 29.700 -0.010 0.000 1.948 19 E HN 0.560 nan 8.360 nan 0.000 0.575 20 E N 4.046 124.240 120.200 -0.010 0.000 2.070 20 E HA -0.045 4.305 4.350 -0.000 0.000 0.249 20 E C 0.857 177.453 176.600 -0.008 0.000 1.247 20 E CA 0.598 56.992 56.400 -0.010 0.000 1.009 20 E CB -0.171 29.524 29.700 -0.008 0.000 1.093 20 E HN 0.437 nan 8.360 nan 0.000 0.443 21 E N 2.620 122.814 120.200 -0.009 0.000 2.494 21 E HA -0.119 4.231 4.350 -0.000 0.000 0.262 21 E C 0.518 177.113 176.600 -0.007 0.000 1.294 21 E CA -0.066 56.329 56.400 -0.009 0.000 1.062 21 E CB 0.486 30.180 29.700 -0.011 0.000 0.982 21 E HN 0.301 nan 8.360 nan 0.000 0.495 22 E N 0.753 120.948 120.200 -0.008 0.000 2.351 22 E HA 0.212 4.562 4.350 -0.000 0.000 0.255 22 E C -0.433 176.160 176.600 -0.011 0.000 1.188 22 E CA -0.623 55.772 56.400 -0.008 0.000 0.940 22 E CB 0.219 29.915 29.700 -0.007 0.000 1.094 22 E HN 0.419 nan 8.360 nan 0.000 0.474 23 N N -0.273 118.419 118.700 -0.013 0.000 2.518 23 N HA 0.519 5.259 4.740 -0.000 0.000 0.254 23 N C -1.162 174.330 175.510 -0.031 0.000 0.979 23 N CA -0.363 52.672 53.050 -0.025 0.000 0.930 23 N CB 1.660 40.135 38.487 -0.020 0.000 1.152 23 N HN 0.615 nan 8.380 nan 0.000 0.505 24 A N 0.708 123.505 122.820 -0.038 0.000 2.566 24 A HA 0.752 5.072 4.320 -0.000 0.000 0.292 24 A C -0.418 177.151 177.584 -0.025 0.000 1.112 24 A CA -0.685 51.339 52.037 -0.022 0.000 0.707 24 A CB 0.998 19.995 19.000 -0.005 0.000 1.302 24 A HN 0.485 nan 8.150 nan 0.000 0.409 25 A N 0.564 123.398 122.820 0.024 0.000 2.810 25 A HA 0.455 4.775 4.320 -0.000 0.000 0.247 25 A C 0.537 178.159 177.584 0.064 0.000 1.576 25 A CA 0.800 52.888 52.037 0.085 0.000 1.294 25 A CB -1.271 17.828 19.000 0.166 0.000 0.976 25 A HN 0.737 nan 8.150 nan 0.000 0.631 26 T N 0.163 114.728 114.554 0.017 0.000 3.215 26 T HA 0.282 4.632 4.350 -0.000 0.000 0.271 26 T C 0.701 175.387 174.700 -0.022 0.000 1.012 26 T CA -0.279 61.824 62.100 0.005 0.000 0.899 26 T CB -0.588 68.277 68.868 -0.006 0.000 1.089 26 T HN 0.539 nan 8.240 nan 0.000 0.552 27 L N 0.592 121.803 121.223 -0.021 0.000 3.976 27 L HA -0.229 4.111 4.340 -0.000 0.000 0.418 27 L C 0.306 177.096 176.870 -0.134 0.000 1.177 27 L CA 0.751 55.534 54.840 -0.095 0.000 0.968 27 L CB -1.439 40.519 42.059 -0.168 0.000 1.933 27 L HN 0.478 nan 8.230 nan 0.000 0.976 28 Q N 1.100 120.849 119.800 -0.085 0.000 2.655 28 Q HA 0.459 4.799 4.340 -0.000 0.000 0.228 28 Q C -0.088 175.880 176.000 -0.054 0.000 1.186 28 Q CA -0.229 55.536 55.803 -0.063 0.000 1.004 28 Q CB 0.785 29.499 28.738 -0.041 0.000 1.242 28 Q HN 0.425 nan 8.270 nan 0.000 0.558 29 L N 0.144 121.343 121.223 -0.040 0.000 2.421 29 L HA 0.459 4.799 4.340 -0.000 0.000 0.263 29 L C 1.166 178.085 176.870 0.082 0.000 1.122 29 L CA -0.731 54.119 54.840 0.017 0.000 0.804 29 L CB 0.411 42.502 42.059 0.054 0.000 1.150 29 L HN 0.490 nan 8.230 nan 0.000 0.457 30 G N 0.432 109.314 108.800 0.136 0.000 2.707 30 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.231 30 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.231 30 G C 0.610 175.496 174.900 -0.023 0.000 1.246 30 G CA -0.155 44.981 45.100 0.060 0.000 0.852 30 G HN 0.871 nan 8.290 nan 0.000 0.584 31 Q N -0.092 119.665 119.800 -0.072 0.000 2.197 31 Q HA -0.182 4.158 4.340 -0.000 0.000 0.207 31 Q C 2.097 177.982 176.000 -0.191 0.000 0.984 31 Q CA 1.682 57.427 55.803 -0.095 0.000 0.869 31 Q CB -0.019 28.670 28.738 -0.081 0.000 0.906 31 Q HN 0.702 nan 8.270 nan 0.000 0.426 32 E N -0.410 119.558 120.200 -0.387 0.000 2.515 32 E HA -0.081 4.269 4.350 -0.000 0.000 0.201 32 E C -0.427 175.540 176.600 -1.055 0.000 1.071 32 E CA 0.618 56.579 56.400 -0.731 0.000 0.880 32 E CB 0.163 29.273 29.700 -0.983 0.000 0.828 32 E HN 0.287 nan 8.360 nan 0.000 0.540 33 F N -0.055 119.899 119.950 0.007 0.000 2.619 33 F HA 0.270 4.797 4.527 -0.000 0.000 0.382 33 F C 0.192 176.009 175.800 0.029 0.000 1.466 33 F CA -0.837 57.174 58.000 0.017 0.000 1.137 33 F CB 0.357 39.356 39.000 -0.001 0.000 1.205 33 F HN -0.250 nan 8.300 nan 0.000 0.525 34 Q N 0.420 120.279 119.800 0.099 0.000 2.396 34 Q HA 0.183 4.523 4.340 -0.000 0.000 0.221 34 Q C 1.125 177.203 176.000 0.131 0.000 1.025 34 Q CA -0.558 55.293 55.803 0.080 0.000 0.946 34 Q CB 1.408 30.163 28.738 0.029 0.000 1.224 34 Q HN 0.396 nan 8.270 nan 0.000 0.539 35 L N 0.844 122.141 121.223 0.124 0.000 2.291 35 L HA -0.063 4.277 4.340 -0.000 0.000 0.214 35 L C 0.049 176.981 176.870 0.103 0.000 1.120 35 L CA 1.651 56.593 54.840 0.169 0.000 0.799 35 L CB 0.122 42.288 42.059 0.178 0.000 0.925 35 L HN 0.395 nan 8.230 nan 0.000 0.446 36 K N 1.460 121.901 120.400 0.068 0.000 2.385 36 K HA 0.208 4.528 4.320 -0.000 0.000 0.229 36 K C -0.347 176.273 176.600 0.034 0.000 1.089 36 K CA -0.183 56.130 56.287 0.043 0.000 1.060 36 K CB 0.370 32.888 32.500 0.029 0.000 1.698 36 K HN 0.397 nan 8.250 nan 0.000 0.469 37 Q N 1.323 121.145 119.800 0.038 0.000 2.252 37 Q HA 0.563 4.903 4.340 -0.000 0.000 0.256 37 Q C -0.522 175.483 176.000 0.007 0.000 1.020 37 Q CA -0.904 54.916 55.803 0.028 0.000 0.913 37 Q CB 1.239 30.003 28.738 0.043 0.000 1.286 37 Q HN 0.263 nan 8.270 nan 0.000 0.480 38 I N 1.558 122.130 120.570 0.003 0.000 2.404 38 I HA 0.324 4.494 4.170 -0.000 0.000 0.293 38 I C -0.544 175.436 176.117 -0.228 0.000 0.992 38 I CA -0.993 60.270 61.300 -0.062 0.000 1.149 38 I CB 1.693 39.709 38.000 0.028 0.000 1.315 38 I HN 0.706 nan 8.210 nan 0.000 0.446 39 N N 3.843 122.356 118.700 -0.312 0.000 2.515 39 N HA 0.075 4.815 4.740 -0.000 0.000 0.279 39 N C 1.442 176.446 175.510 -0.843 0.000 1.164 39 N CA -0.248 52.563 53.050 -0.398 0.000 0.982 39 N CB 0.701 39.049 38.487 -0.232 0.000 1.170 39 N HN 0.617 nan 8.380 nan 0.000 0.474 40 H N 1.973 120.536 119.070 -0.845 0.000 2.353 40 H HA -0.178 4.378 4.556 -0.000 0.000 0.298 40 H C 0.588 175.697 175.328 -0.365 0.000 1.103 40 H CA 1.853 57.368 56.048 -0.888 0.000 1.293 40 H CB -0.261 29.386 29.762 -0.191 0.000 1.372 40 H HN 0.714 nan 8.280 nan 0.000 0.501 41 Q N 0.613 119.699 119.800 -1.190 0.000 2.443 41 Q HA -0.017 4.323 4.340 -0.000 0.000 0.213 41 Q C 1.401 177.225 176.000 -0.294 0.000 0.982 41 Q CA 0.972 56.366 55.803 -0.682 0.000 0.894 41 Q CB 0.014 28.406 28.738 -0.577 0.000 0.947 41 Q HN 0.889 nan 8.270 nan 0.000 0.480 42 G N 0.150 108.772 108.800 -0.297 0.000 2.176 42 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.232 42 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.232 42 G C -0.122 174.712 174.900 -0.109 0.000 0.986 42 G CA 0.044 45.082 45.100 -0.103 0.000 0.643 42 G HN 0.366 nan 8.290 nan 0.000 0.522 43 E N 0.433 120.533 120.200 -0.168 0.000 2.385 43 E HA 0.525 4.875 4.350 -0.000 0.000 0.254 43 E C 0.280 176.820 176.600 -0.099 0.000 1.228 43 E CA -0.406 55.927 56.400 -0.113 0.000 0.956 43 E CB 0.736 30.367 29.700 -0.115 0.000 1.116 43 E HN 0.549 nan 8.360 nan 0.000 0.507 44 E N 0.527 120.691 120.200 -0.061 0.000 2.254 44 E HA 0.391 4.741 4.350 -0.000 0.000 0.261 44 E C -0.553 176.024 176.600 -0.039 0.000 1.051 44 E CA -0.473 55.903 56.400 -0.040 0.000 0.902 44 E CB 1.498 31.187 29.700 -0.018 0.000 1.168 44 E HN 0.324 nan 8.360 nan 0.000 0.423 45 E N 0.549 120.737 120.200 -0.020 0.000 2.431 45 E HA 0.068 4.418 4.350 -0.000 0.000 0.287 45 E C -1.462 175.145 176.600 0.012 0.000 1.032 45 E CA -0.326 56.067 56.400 -0.012 0.000 0.839 45 E CB 1.520 31.205 29.700 -0.025 0.000 1.218 45 E HN 0.402 nan 8.360 nan 0.000 0.424 46 E N 2.506 122.717 120.200 0.018 0.000 2.398 46 E HA 0.055 4.405 4.350 -0.000 0.000 0.263 46 E C 0.293 176.919 176.600 0.044 0.000 1.046 46 E CA -0.373 56.049 56.400 0.036 0.000 0.908 46 E CB 0.686 30.402 29.700 0.027 0.000 0.963 46 E HN 0.305 nan 8.360 nan 0.000 0.431 47 L N 2.856 124.123 121.223 0.073 0.000 2.477 47 L HA -0.059 4.281 4.340 -0.000 0.000 0.289 47 L C -0.102 176.800 176.870 0.053 0.000 1.279 47 L CA 0.877 55.774 54.840 0.095 0.000 0.825 47 L CB 0.262 42.408 42.059 0.144 0.000 1.085 47 L HN 0.517 nan 8.230 nan 0.000 0.548 48 I N 2.963 123.568 120.570 0.059 0.000 2.464 48 I HA 0.239 4.409 4.170 -0.000 0.000 0.277 48 I C 0.205 176.333 176.117 0.018 0.000 1.040 48 I CA -0.562 60.755 61.300 0.028 0.000 1.153 48 I CB 0.692 38.712 38.000 0.032 0.000 1.274 48 I HN 0.578 nan 8.210 nan 0.000 0.469 49 A N 8.004 130.821 122.820 -0.006 0.000 2.269 49 A HA 0.658 4.978 4.320 -0.000 0.000 0.302 49 A C -0.313 177.262 177.584 -0.016 0.000 1.266 49 A CA -0.328 51.705 52.037 -0.006 0.000 0.894 49 A CB 0.403 19.378 19.000 -0.041 0.000 1.147 49 A HN 0.667 nan 8.150 nan 0.000 0.537 50 L N 3.456 124.678 121.223 -0.002 0.000 2.287 50 L HA 0.289 4.629 4.340 -0.000 0.000 0.287 50 L C -0.300 176.570 176.870 0.000 0.000 1.022 50 L CA -0.824 54.014 54.840 -0.003 0.000 0.814 50 L CB 1.489 43.554 42.059 0.009 0.000 1.217 50 L HN 0.950 nan 8.230 nan 0.000 0.420 51 N N 3.822 122.517 118.700 -0.007 0.000 2.498 51 N HA 0.425 5.165 4.740 -0.000 0.000 0.287 51 N C -0.137 175.406 175.510 0.055 0.000 1.097 51 N CA -0.706 52.350 53.050 0.010 0.000 0.973 51 N CB 0.922 39.410 38.487 0.003 0.000 1.153 51 N HN 0.390 nan 8.380 nan 0.000 0.472 52 L N 0.712 121.983 121.223 0.081 0.000 2.463 52 L HA -0.233 4.107 4.340 -0.000 0.000 0.300 52 L C 1.289 178.236 176.870 0.128 0.000 1.315 52 L CA 1.150 56.054 54.840 0.106 0.000 0.824 52 L CB -0.164 41.952 42.059 0.094 0.000 1.058 52 L HN 1.110 nan 8.230 nan 0.000 0.588 53 S N -2.354 113.423 115.700 0.129 0.000 2.616 53 S HA -0.401 4.069 4.470 -0.000 0.000 0.254 53 S C 1.179 175.865 174.600 0.143 0.000 1.299 53 S CA 1.714 60.015 58.200 0.168 0.000 1.553 53 S CB -1.316 62.047 63.200 0.271 0.000 1.999 53 S HN 0.935 nan 8.310 nan 0.000 0.677 54 E N 1.359 121.615 120.200 0.093 0.000 2.307 54 E HA 0.416 4.766 4.350 -0.000 0.000 0.195 54 E C 2.034 178.652 176.600 0.030 0.000 0.975 54 E CA 0.525 56.942 56.400 0.028 0.000 0.878 54 E CB -0.270 29.419 29.700 -0.017 0.000 0.845 54 E HN 0.766 nan 8.360 nan 0.000 0.488 55 A N 1.528 124.376 122.820 0.047 0.000 1.903 55 A HA -0.017 4.303 4.320 -0.000 0.000 0.213 55 A C 2.184 179.797 177.584 0.048 0.000 1.185 55 A CA 0.855 52.918 52.037 0.042 0.000 0.628 55 A CB -0.412 18.619 19.000 0.051 0.000 0.830 55 A HN 0.177 nan 8.150 nan 0.000 0.446 56 R N -0.136 120.404 120.500 0.066 0.000 2.154 56 R HA -0.135 4.205 4.340 -0.000 0.000 0.248 56 R C 1.636 177.965 176.300 0.047 0.000 1.155 56 R CA 1.653 57.791 56.100 0.065 0.000 0.979 56 R CB -0.343 30.006 30.300 0.081 0.000 0.869 56 R HN 0.541 nan 8.270 nan 0.000 0.452 57 L N -0.413 120.837 121.223 0.044 0.000 2.162 57 L HA -0.066 4.274 4.340 -0.000 0.000 0.205 57 L C 2.345 179.225 176.870 0.017 0.000 1.086 57 L CA 0.423 55.281 54.840 0.030 0.000 0.778 57 L CB -0.177 41.899 42.059 0.028 0.000 0.928 57 L HN 0.055 nan 8.230 nan 0.000 0.446 58 V N 0.401 120.324 119.914 0.016 0.000 2.261 58 V HA -0.296 3.824 4.120 -0.000 0.000 0.246 58 V C 2.347 178.445 176.094 0.007 0.000 1.047 58 V CA 1.742 64.047 62.300 0.008 0.000 1.015 58 V CB -0.291 31.537 31.823 0.009 0.000 0.642 58 V HN 0.251 nan 8.190 nan 0.000 0.446 59 I N 0.074 120.650 120.570 0.011 0.000 2.052 59 I HA -0.344 3.826 4.170 -0.000 0.000 0.235 59 I C 2.665 178.782 176.117 -0.001 0.000 1.046 59 I CA 2.373 63.676 61.300 0.006 0.000 1.308 59 I CB -0.581 37.427 38.000 0.014 0.000 1.031 59 I HN 0.300 nan 8.210 nan 0.000 0.395 60 K N 1.052 121.456 120.400 0.006 0.000 2.097 60 K HA -0.328 3.992 4.320 -0.000 0.000 0.214 60 K C 2.063 178.659 176.600 -0.006 0.000 1.052 60 K CA 2.316 58.603 56.287 0.001 0.000 0.932 60 K CB -0.318 32.188 32.500 0.009 0.000 0.716 60 K HN 0.327 nan 8.250 nan 0.000 0.455 61 E N -0.664 119.535 120.200 -0.002 0.000 2.130 61 E HA -0.218 4.132 4.350 -0.000 0.000 0.196 61 E C 1.697 178.291 176.600 -0.011 0.000 0.998 61 E CA 1.273 57.671 56.400 -0.004 0.000 0.806 61 E CB -0.062 29.638 29.700 -0.001 0.000 0.738 61 E HN 0.536 nan 8.360 nan 0.000 0.459 62 A N 0.521 123.332 122.820 -0.016 0.000 1.911 62 A HA -0.004 4.316 4.320 -0.000 0.000 0.212 62 A C 2.070 179.627 177.584 -0.045 0.000 1.189 62 A CA 0.070 52.092 52.037 -0.024 0.000 0.639 62 A CB -0.310 18.677 19.000 -0.022 0.000 0.839 62 A HN 0.220 nan 8.150 nan 0.000 0.449 63 L N 0.247 121.440 121.223 -0.049 0.000 2.127 63 L HA -0.161 4.179 4.340 -0.000 0.000 0.211 63 L C 2.467 179.291 176.870 -0.076 0.000 1.089 63 L CA 1.507 56.302 54.840 -0.075 0.000 0.757 63 L CB -0.735 41.291 42.059 -0.055 0.000 0.899 63 L HN 0.268 nan 8.230 nan 0.000 0.434 64 V N -0.265 119.622 119.914 -0.045 0.000 2.232 64 V HA -0.243 3.877 4.120 -0.000 0.000 0.239 64 V C 2.119 178.195 176.094 -0.029 0.000 1.040 64 V CA 1.386 63.667 62.300 -0.031 0.000 0.996 64 V CB -0.448 31.366 31.823 -0.015 0.000 0.638 64 V HN 0.369 nan 8.190 nan 0.000 0.453 65 E N -0.597 119.592 120.200 -0.019 0.000 2.492 65 E HA -0.239 4.111 4.350 -0.000 0.000 0.204 65 E C 2.178 178.774 176.600 -0.007 0.000 1.073 65 E CA 0.524 56.920 56.400 -0.006 0.000 0.887 65 E CB -0.065 29.634 29.700 -0.001 0.000 0.813 65 E HN 0.357 nan 8.360 nan 0.000 0.562 66 R N 0.438 120.909 120.500 -0.048 0.000 2.074 66 R HA 0.025 4.365 4.340 -0.000 0.000 0.218 66 R C 2.312 178.569 176.300 -0.072 0.000 1.137 66 R CA 0.329 56.374 56.100 -0.092 0.000 0.998 66 R CB 0.006 30.169 30.300 -0.228 0.000 0.895 66 R HN -0.038 nan 8.270 nan 0.000 0.442 67 R N 0.754 121.196 120.500 -0.097 0.000 2.154 67 R HA -0.171 4.169 4.340 -0.000 0.000 0.248 67 R C 1.996 178.357 176.300 0.102 0.000 1.155 67 R CA 1.650 57.747 56.100 -0.006 0.000 0.979 67 R CB -0.051 30.239 30.300 -0.016 0.000 0.869 67 R HN 0.254 nan 8.270 nan 0.000 0.452 68 R N -0.368 120.173 120.500 0.068 0.000 2.056 68 R HA -0.022 4.318 4.340 -0.000 0.000 0.227 68 R C 2.123 178.486 176.300 0.105 0.000 1.149 68 R CA 1.345 57.489 56.100 0.073 0.000 0.937 68 R CB -0.355 29.971 30.300 0.043 0.000 0.835 68 R HN 0.171 nan 8.270 nan 0.000 0.430 69 A N -0.066 122.823 122.820 0.116 0.000 2.255 69 A HA -0.067 4.253 4.320 -0.000 0.000 0.206 69 A C 1.094 178.805 177.584 0.213 0.000 1.193 69 A CA 0.650 52.764 52.037 0.128 0.000 0.794 69 A CB -0.342 18.724 19.000 0.110 0.000 0.794 69 A HN 0.253 nan 8.150 nan 0.000 0.481 70 F N -0.696 119.255 119.950 0.003 0.000 2.695 70 F HA 0.301 4.828 4.527 -0.000 0.000 0.303 70 F C 1.528 177.330 175.800 0.003 0.000 1.091 70 F CA 0.425 58.427 58.000 0.003 0.000 1.300 70 F CB 0.411 39.414 39.000 0.004 0.000 1.071 70 F HN 0.129 nan 8.300 nan 0.000 0.578 71 K N -1.309 119.161 120.400 0.116 0.000 2.521 71 K HA 0.189 4.509 4.320 -0.000 0.000 0.213 71 K C 1.734 178.349 176.600 0.024 0.000 1.223 71 K CA -0.083 56.236 56.287 0.053 0.000 1.013 71 K CB 0.764 33.304 32.500 0.067 0.000 1.017 71 K HN 0.062 nan 8.250 nan 0.000 0.591 72 R N 0.734 121.251 120.500 0.028 0.000 2.090 72 R HA -0.051 4.289 4.340 -0.000 0.000 0.228 72 R C 2.215 178.512 176.300 -0.005 0.000 1.110 72 R CA 1.883 57.992 56.100 0.015 0.000 0.973 72 R CB -0.080 30.233 30.300 0.021 0.000 0.869 72 R HN 0.087 nan 8.270 nan 0.000 0.440 73 S N 0.032 115.718 115.700 -0.023 0.000 2.478 73 S HA -0.075 4.395 4.470 -0.000 0.000 0.222 73 S C 1.937 176.495 174.600 -0.069 0.000 1.008 73 S CA 0.219 58.387 58.200 -0.054 0.000 0.928 73 S CB 0.186 63.332 63.200 -0.089 0.000 0.781 73 S HN 0.084 nan 8.310 nan 0.000 0.518 74 Q N 2.304 122.066 119.800 -0.063 0.000 2.077 74 Q HA -0.109 4.231 4.340 -0.000 0.000 0.206 74 Q C 1.898 177.876 176.000 -0.037 0.000 0.989 74 Q CA 1.937 57.705 55.803 -0.058 0.000 0.853 74 Q CB -0.507 28.216 28.738 -0.025 0.000 0.907 74 Q HN 0.653 nan 8.270 nan 0.000 0.418 75 K N -0.330 120.057 120.400 -0.023 0.000 2.074 75 K HA -0.142 4.178 4.320 -0.000 0.000 0.209 75 K C 0.947 177.534 176.600 -0.021 0.000 1.048 75 K CA 1.235 57.512 56.287 -0.016 0.000 0.926 75 K CB -0.010 32.484 32.500 -0.010 0.000 0.713 75 K HN 0.075 nan 8.250 nan 0.000 0.444 119 R N 1.611 121.892 120.500 -0.365 0.000 3.836 119 R HA -0.365 3.975 4.340 -0.000 0.000 0.376 119 R C 1.272 177.492 176.300 -0.133 0.000 0.342 119 R CA 2.747 58.658 56.100 -0.316 0.000 1.185 119 R CB -1.191 28.890 30.300 -0.366 0.000 0.886 119 R HN 0.498 nan 8.270 nan 0.000 0.568 120 E N 0.394 120.537 120.200 -0.095 0.000 2.331 120 E HA -0.164 4.186 4.350 -0.000 0.000 0.199 120 E C 1.557 178.130 176.600 -0.045 0.000 1.008 120 E CA 1.365 57.735 56.400 -0.049 0.000 0.843 120 E CB 0.041 29.719 29.700 -0.036 0.000 0.761 120 E HN 0.392 nan 8.360 nan 0.000 0.507 121 K N 0.015 120.377 120.400 -0.064 0.000 2.228 121 K HA -0.091 4.229 4.320 -0.000 0.000 0.202 121 K C 1.809 178.384 176.600 -0.042 0.000 1.051 121 K CA 0.656 56.913 56.287 -0.050 0.000 0.960 121 K CB 0.126 32.590 32.500 -0.058 0.000 0.743 121 K HN 0.081 nan 8.250 nan 0.000 0.458 122 E N 0.683 120.853 120.200 -0.050 0.000 2.442 122 E HA -0.004 4.346 4.350 -0.000 0.000 0.195 122 E C 1.702 178.294 176.600 -0.013 0.000 1.030 122 E CA -0.001 56.380 56.400 -0.032 0.000 0.869 122 E CB 0.274 29.951 29.700 -0.038 0.000 0.857 122 E HN 0.200 nan 8.360 nan 0.000 0.505 123 L N 0.531 121.747 121.223 -0.011 0.000 2.056 123 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 123 L C 2.530 179.402 176.870 0.003 0.000 1.078 123 L CA 1.243 56.085 54.840 0.005 0.000 0.749 123 L CB -0.304 41.760 42.059 0.008 0.000 0.901 123 L HN 0.186 nan 8.230 nan 0.000 0.433 124 E N 0.046 120.244 120.200 -0.003 0.000 2.107 124 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 124 E C 2.276 178.875 176.600 -0.003 0.000 0.982 124 E CA 1.259 57.657 56.400 -0.002 0.000 0.809 124 E CB 0.153 29.850 29.700 -0.006 0.000 0.756 124 E HN 0.461 nan 8.360 nan 0.000 0.459 125 S N -0.000 115.696 115.700 -0.007 0.000 2.447 125 S HA -0.071 4.399 4.470 -0.000 0.000 0.233 125 S C 1.891 176.488 174.600 -0.004 0.000 1.006 125 S CA 0.553 58.749 58.200 -0.007 0.000 0.957 125 S CB -0.136 63.057 63.200 -0.011 0.000 0.773 125 S HN 0.254 nan 8.310 nan 0.000 0.507 126 I N 1.125 121.695 120.570 -0.000 0.000 2.731 126 I HA -0.009 4.161 4.170 -0.000 0.000 0.260 126 I C 1.780 177.899 176.117 0.003 0.000 1.138 126 I CA 0.655 61.957 61.300 0.002 0.000 1.461 126 I CB -0.167 37.839 38.000 0.010 0.000 1.128 126 I HN 0.157 nan 8.210 nan 0.000 0.438 127 D N 0.717 121.121 120.400 0.006 0.000 2.158 127 D HA -0.171 4.469 4.640 -0.000 0.000 0.197 127 D C 2.244 178.546 176.300 0.003 0.000 0.995 127 D CA 1.141 55.145 54.000 0.006 0.000 0.846 127 D CB -0.131 40.674 40.800 0.009 0.000 0.941 127 D HN 0.112 nan 8.370 nan 0.000 0.456 128 V N 0.655 120.570 119.914 0.001 0.000 2.307 128 V HA -0.184 3.936 4.120 -0.000 0.000 0.245 128 V C 2.349 178.440 176.094 -0.005 0.000 1.045 128 V CA 0.918 63.218 62.300 0.001 0.000 1.024 128 V CB -0.382 31.442 31.823 0.002 0.000 0.651 128 V HN 0.171 nan 8.190 nan 0.000 0.449 129 L N -0.647 120.570 121.223 -0.010 0.000 2.349 129 L HA -0.129 4.211 4.340 -0.000 0.000 0.220 129 L C 1.859 178.708 176.870 -0.035 0.000 1.130 129 L CA 1.755 56.582 54.840 -0.022 0.000 0.791 129 L CB -0.453 41.593 42.059 -0.022 0.000 0.918 129 L HN 0.214 nan 8.230 nan 0.000 0.444 130 L N -1.238 119.972 121.223 -0.022 0.000 2.116 130 L HA -0.012 4.328 4.340 -0.000 0.000 0.200 130 L C 1.657 178.515 176.870 -0.020 0.000 1.084 130 L CA 0.470 55.294 54.840 -0.025 0.000 0.766 130 L CB -0.487 41.565 42.059 -0.011 0.000 0.930 130 L HN 0.118 nan 8.230 nan 0.000 0.453 131 E N 0.597 120.794 120.200 -0.005 0.000 2.401 131 E HA -0.159 4.191 4.350 -0.000 0.000 0.203 131 E C 0.926 177.534 176.600 0.013 0.000 1.229 131 E CA 0.208 56.612 56.400 0.007 0.000 1.000 131 E CB 0.033 29.739 29.700 0.010 0.000 1.052 131 E HN 0.531 nan 8.360 nan 0.000 0.497 132 Q N -1.655 118.144 119.800 -0.001 0.000 2.485 132 Q HA 0.005 4.345 4.340 -0.000 0.000 0.228 132 Q C 1.556 177.536 176.000 -0.033 0.000 0.763 132 Q CA 0.983 56.794 55.803 0.013 0.000 0.959 132 Q CB 0.907 29.650 28.738 0.008 0.000 1.314 132 Q HN 0.325 nan 8.270 nan 0.000 0.508 133 T N -1.850 112.625 114.554 -0.131 0.000 3.043 133 T HA 0.262 4.612 4.350 -0.000 0.000 0.272 133 T C 0.619 175.176 174.700 -0.238 0.000 0.990 133 T CA -0.126 61.772 62.100 -0.337 0.000 0.897 133 T CB 0.597 69.228 68.868 -0.395 0.000 1.111 133 T HN -0.140 nan 8.240 nan 0.000 0.529 134 T N 0.690 115.180 114.554 -0.107 0.000 2.948 134 T HA 0.586 4.936 4.350 -0.000 0.000 0.285 134 T C 1.470 176.160 174.700 -0.017 0.000 1.019 134 T CA -0.212 61.852 62.100 -0.060 0.000 1.013 134 T CB 1.386 70.232 68.868 -0.037 0.000 1.117 134 T HN 0.185 nan 8.240 nan 0.000 0.533 135 G N -0.887 107.910 108.800 -0.004 0.000 2.744 135 G HA2 0.329 4.289 3.960 -0.000 0.000 0.211 135 G HA3 0.329 4.289 3.960 -0.000 0.000 0.211 135 G C 1.311 176.220 174.900 0.016 0.000 1.143 135 G CA 0.520 45.629 45.100 0.015 0.000 0.788 135 G HN 1.240 nan 8.290 nan 0.000 0.534 136 G N 1.243 110.049 108.800 0.009 0.000 2.562 136 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.241 136 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.241 136 G C 1.211 176.117 174.900 0.010 0.000 1.120 136 G CA 0.858 45.964 45.100 0.010 0.000 0.673 136 G HN 0.804 nan 8.290 nan 0.000 0.519 137 N N 0.553 119.259 118.700 0.010 0.000 2.322 137 N HA 0.050 4.790 4.740 -0.000 0.000 0.194 137 N C 0.646 176.160 175.510 0.006 0.000 1.126 137 N CA 0.159 53.214 53.050 0.009 0.000 0.845 137 N CB 0.041 38.535 38.487 0.011 0.000 0.976 137 N HN 0.351 nan 8.380 nan 0.000 0.475 138 N N 2.403 121.105 118.700 0.005 0.000 3.259 138 N HA 0.002 4.742 4.740 -0.000 0.000 0.308 138 N C 0.737 176.248 175.510 0.001 0.000 1.334 138 N CA -0.092 52.959 53.050 0.002 0.000 1.202 138 N CB 0.458 38.945 38.487 -0.001 0.000 1.485 138 N HN 0.302 nan 8.380 nan 0.000 0.549 139 K N -0.523 119.879 120.400 0.002 0.000 2.362 139 K HA -0.123 4.197 4.320 -0.000 0.000 0.202 139 K C 0.828 177.428 176.600 0.000 0.000 1.045 139 K CA 1.361 57.650 56.287 0.003 0.000 0.936 139 K CB 0.196 32.698 32.500 0.003 0.000 0.747 139 K HN 0.092 nan 8.250 nan 0.000 0.467 140 D N 0.598 120.995 120.400 -0.005 0.000 2.091 140 D HA -0.094 4.546 4.640 -0.000 0.000 0.199 140 D C 1.776 178.072 176.300 -0.008 0.000 0.980 140 D CA 0.924 54.917 54.000 -0.013 0.000 0.831 140 D CB -0.358 40.432 40.800 -0.017 0.000 0.987 140 D HN 0.124 nan 8.370 nan 0.000 0.460 141 L N 1.575 122.796 121.223 -0.003 0.000 2.043 141 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 141 L C 2.089 178.967 176.870 0.013 0.000 1.075 141 L CA 1.708 56.549 54.840 0.002 0.000 0.752 141 L CB -0.456 41.602 42.059 -0.002 0.000 0.891 141 L HN -0.067 nan 8.230 nan 0.000 0.432 142 K N -0.670 119.738 120.400 0.012 0.000 1.987 142 K HA -0.210 4.110 4.320 -0.000 0.000 0.216 142 K C 1.819 178.440 176.600 0.034 0.000 1.051 142 K CA 1.811 58.110 56.287 0.021 0.000 0.942 142 K CB -0.372 32.139 32.500 0.018 0.000 0.722 142 K HN 0.389 nan 8.250 nan 0.000 0.444 143 N N 0.158 118.874 118.700 0.027 0.000 2.443 143 N HA -0.089 4.651 4.740 -0.000 0.000 0.184 143 N C 1.428 176.966 175.510 0.047 0.000 1.037 143 N CA 1.151 54.223 53.050 0.036 0.000 0.896 143 N CB -0.045 38.448 38.487 0.010 0.000 0.959 143 N HN 0.247 nan 8.380 nan 0.000 0.442 144 T N 0.625 115.198 114.554 0.033 0.000 3.014 144 T HA 0.106 4.456 4.350 -0.000 0.000 0.263 144 T C 1.914 176.680 174.700 0.110 0.000 1.078 144 T CA 0.422 62.549 62.100 0.045 0.000 1.135 144 T CB 0.185 69.060 68.868 0.012 0.000 0.895 144 T HN 0.069 nan 8.240 nan 0.000 0.480 145 M N 1.343 120.994 119.600 0.084 0.000 2.193 145 M HA 0.103 4.583 4.480 -0.000 0.000 0.265 145 M C 2.234 178.602 176.300 0.113 0.000 1.071 145 M CA 1.112 56.465 55.300 0.087 0.000 1.140 145 M CB -1.160 31.472 32.600 0.053 0.000 1.369 145 M HN 0.287 nan 8.290 nan 0.000 0.423 146 Q N -0.703 119.168 119.800 0.118 0.000 1.927 146 Q HA -0.250 4.090 4.340 -0.000 0.000 0.210 146 Q C 2.102 178.226 176.000 0.205 0.000 1.001 146 Q CA 2.298 58.184 55.803 0.139 0.000 0.862 146 Q CB -0.816 28.002 28.738 0.134 0.000 0.934 146 Q HN 0.493 nan 8.270 nan 0.000 0.420 147 Y N 1.404 121.756 120.300 0.087 0.000 1.977 147 Y HA -0.335 4.215 4.550 0.000 0.000 0.264 147 Y C 2.159 178.124 175.900 0.108 0.000 1.167 147 Y CA 1.930 60.069 58.100 0.065 0.000 1.102 147 Y CB -0.642 37.745 38.460 -0.123 0.000 0.948 147 Y HN 0.118 nan 8.280 nan 0.000 0.489 148 L N -0.686 120.721 121.223 0.307 0.000 2.151 148 L HA -0.313 4.027 4.340 -0.000 0.000 0.215 148 L C 2.375 179.303 176.870 0.096 0.000 1.084 148 L CA 2.255 57.202 54.840 0.177 0.000 0.764 148 L CB -0.542 41.624 42.059 0.179 0.000 0.891 148 L HN 0.450 nan 8.230 nan 0.000 0.435 149 T N -1.682 112.939 114.554 0.111 0.000 3.057 149 T HA -0.011 4.339 4.350 -0.000 0.000 0.254 149 T C 1.563 176.333 174.700 0.117 0.000 1.094 149 T CA 0.310 62.469 62.100 0.099 0.000 1.088 149 T CB 0.052 68.966 68.868 0.077 0.000 0.934 149 T HN 0.320 nan 8.240 nan 0.000 0.497 150 N N 0.214 119.001 118.700 0.145 0.000 2.305 150 N HA 0.090 4.830 4.740 -0.000 0.000 0.179 150 N C 0.579 176.095 175.510 0.010 0.000 1.019 150 N CA 0.860 53.980 53.050 0.116 0.000 0.869 150 N CB -0.014 38.564 38.487 0.151 0.000 1.000 150 N HN 0.353 nan 8.380 nan 0.000 0.431 151 F N 1.645 121.432 119.950 -0.271 0.000 2.692 151 F HA 0.210 4.737 4.527 -0.000 0.000 0.303 151 F C 1.181 176.846 175.800 -0.226 0.000 1.114 151 F CA -0.680 57.131 58.000 -0.315 0.000 1.361 151 F CB -0.680 37.997 39.000 -0.538 0.000 1.063 151 F HN -0.192 nan 8.300 nan 0.000 0.550 152 S N 0.021 115.747 115.700 0.042 0.000 2.584 152 S HA 0.241 4.711 4.470 -0.000 0.000 0.270 152 S C 1.104 175.674 174.600 -0.050 0.000 1.346 152 S CA -0.584 57.645 58.200 0.048 0.000 1.018 152 S CB 1.379 64.641 63.200 0.103 0.000 0.899 152 S HN 0.437 nan 8.310 nan 0.000 0.542 153 R N -0.401 120.042 120.500 -0.094 0.000 2.476 153 R HA 0.366 4.706 4.340 -0.000 0.000 0.276 153 R C -1.242 174.395 176.300 -1.104 0.000 0.941 153 R CA 0.032 55.784 56.100 -0.580 0.000 1.088 153 R CB 0.309 30.178 30.300 -0.718 0.000 1.216 153 R HN 0.670 nan 8.270 nan 0.000 0.533 154 F N -1.774 118.206 119.950 0.050 0.000 2.641 154 F HA 0.380 4.907 4.527 -0.000 0.000 0.308 154 F C 0.719 176.552 175.800 0.055 0.000 1.105 154 F CA -0.971 57.058 58.000 0.049 0.000 0.964 154 F CB 1.468 40.481 39.000 0.023 0.000 1.294 154 F HN -0.345 nan 8.300 nan 0.000 0.442 155 R N -0.230 120.393 120.500 0.205 0.000 2.316 155 R HA 0.202 4.542 4.340 -0.000 0.000 0.201 155 R C -0.663 175.694 176.300 0.095 0.000 0.888 155 R CA 0.227 56.397 56.100 0.117 0.000 1.041 155 R CB 0.418 30.755 30.300 0.061 0.000 1.115 155 R HN 0.602 nan 8.270 nan 0.000 0.559 156 D N 0.681 121.149 120.400 0.112 0.000 2.193 156 D HA 0.011 4.651 4.640 -0.000 0.000 0.244 156 D C -0.105 176.224 176.300 0.049 0.000 1.064 156 D CA -0.098 53.943 54.000 0.068 0.000 0.845 156 D CB 2.260 43.096 40.800 0.059 0.000 1.148 156 D HN 0.007 nan 8.370 nan 0.000 0.464 157 Q N 1.721 121.536 119.800 0.025 0.000 2.541 157 Q HA -0.126 4.214 4.340 -0.000 0.000 0.215 157 Q C 0.827 176.821 176.000 -0.011 0.000 0.977 157 Q CA 1.437 57.242 55.803 0.003 0.000 0.934 157 Q CB 0.213 28.952 28.738 0.002 0.000 0.988 157 Q HN 0.506 nan 8.270 nan 0.000 0.521 158 E N -1.879 118.322 120.200 0.001 0.000 2.201 158 E HA -0.035 4.315 4.350 -0.000 0.000 0.193 158 E C 1.733 178.325 176.600 -0.014 0.000 0.957 158 E CA 1.170 57.566 56.400 -0.006 0.000 0.858 158 E CB 0.262 29.966 29.700 0.007 0.000 0.816 158 E HN 0.518 nan 8.360 nan 0.000 0.475 159 T N -0.216 114.344 114.554 0.011 0.000 2.777 159 T HA -0.085 4.265 4.350 -0.000 0.000 0.266 159 T C 2.137 176.753 174.700 -0.139 0.000 1.040 159 T CA 0.810 62.923 62.100 0.022 0.000 1.141 159 T CB -0.522 68.449 68.868 0.170 0.000 0.868 159 T HN -0.070 nan 8.240 nan 0.000 0.444 160 V N 1.903 121.709 119.914 -0.179 0.000 2.759 160 V HA 0.032 4.152 4.120 -0.000 0.000 0.256 160 V C 2.936 178.884 176.094 -0.244 0.000 1.080 160 V CA 1.507 63.593 62.300 -0.356 0.000 1.101 160 V CB -1.418 30.283 31.823 -0.203 0.000 0.698 160 V HN 0.679 nan 8.190 nan 0.000 0.477 161 G N -0.058 108.659 108.800 -0.139 0.000 2.404 161 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.215 161 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.215 161 G C 1.780 176.619 174.900 -0.102 0.000 1.174 161 G CA 0.916 45.957 45.100 -0.099 0.000 0.780 161 G HN 0.575 nan 8.290 nan 0.000 0.537 162 A N 0.225 122.989 122.820 -0.094 0.000 1.902 162 A HA 0.060 4.380 4.320 -0.000 0.000 0.217 162 A C 2.605 180.128 177.584 -0.103 0.000 1.181 162 A CA 1.842 53.834 52.037 -0.074 0.000 0.623 162 A CB -0.696 18.277 19.000 -0.044 0.000 0.818 162 A HN 0.269 nan 8.150 nan 0.000 0.443 163 V N 0.471 120.275 119.914 -0.183 0.000 2.282 163 V HA -0.344 3.776 4.120 -0.000 0.000 0.249 163 V C 2.430 178.432 176.094 -0.153 0.000 1.057 163 V CA 2.311 64.479 62.300 -0.220 0.000 1.032 163 V CB -0.779 30.747 31.823 -0.495 0.000 0.645 163 V HN 0.591 nan 8.190 nan 0.000 0.447 164 I N -0.548 119.928 120.570 -0.157 0.000 2.113 164 I HA -0.291 3.879 4.170 -0.000 0.000 0.238 164 I C 2.742 178.815 176.117 -0.073 0.000 1.070 164 I CA 1.686 62.922 61.300 -0.108 0.000 1.332 164 I CB -0.641 37.298 38.000 -0.101 0.000 1.044 164 I HN 0.344 nan 8.210 nan 0.000 0.402 165 Q N 0.254 120.015 119.800 -0.065 0.000 2.217 165 Q HA -0.273 4.067 4.340 -0.000 0.000 0.209 165 Q C 2.168 178.145 176.000 -0.038 0.000 0.988 165 Q CA 1.652 57.428 55.803 -0.044 0.000 0.878 165 Q CB -0.306 28.409 28.738 -0.038 0.000 0.909 165 Q HN 0.410 nan 8.270 nan 0.000 0.424 166 L N 0.419 121.616 121.223 -0.044 0.000 1.982 166 L HA -0.134 4.206 4.340 -0.000 0.000 0.206 166 L C 1.996 178.849 176.870 -0.030 0.000 1.078 166 L CA 1.598 56.419 54.840 -0.032 0.000 0.749 166 L CB -0.652 41.388 42.059 -0.031 0.000 0.894 166 L HN 0.162 nan 8.230 nan 0.000 0.436 167 L N -0.283 120.917 121.223 -0.039 0.000 2.261 167 L HA -0.205 4.135 4.340 -0.000 0.000 0.216 167 L C 1.863 178.715 176.870 -0.030 0.000 1.114 167 L CA 1.008 55.828 54.840 -0.034 0.000 0.777 167 L CB -0.674 41.358 42.059 -0.046 0.000 0.910 167 L HN 0.299 nan 8.230 nan 0.000 0.440 168 K N 0.103 120.483 120.400 -0.033 0.000 2.630 168 K HA 0.012 4.332 4.320 -0.000 0.000 0.204 168 K C 1.321 177.911 176.600 -0.016 0.000 1.024 168 K CA 0.520 56.791 56.287 -0.026 0.000 1.157 168 K CB 0.052 32.533 32.500 -0.030 0.000 0.899 168 K HN 0.349 nan 8.250 nan 0.000 0.501 169 S N -2.168 113.525 115.700 -0.013 0.000 2.603 169 S HA 0.016 4.486 4.470 -0.000 0.000 0.232 169 S C 1.385 175.984 174.600 -0.002 0.000 1.016 169 S CA -0.373 57.822 58.200 -0.007 0.000 0.976 169 S CB 0.446 63.642 63.200 -0.008 0.000 0.921 169 S HN 0.060 nan 8.310 nan 0.000 0.516 170 T N 1.053 115.606 114.554 -0.002 0.000 3.043 170 T HA 0.339 4.689 4.350 -0.000 0.000 0.263 170 T C 1.791 176.498 174.700 0.012 0.000 1.094 170 T CA 0.760 62.862 62.100 0.004 0.000 1.127 170 T CB -0.668 68.201 68.868 0.002 0.000 0.905 170 T HN 0.942 nan 8.240 nan 0.000 0.490 171 G N 1.416 110.224 108.800 0.013 0.000 2.168 171 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.263 171 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.263 171 G C 0.185 175.109 174.900 0.040 0.000 0.977 171 G CA 0.224 45.338 45.100 0.023 0.000 0.659 171 G HN 0.522 nan 8.290 nan 0.000 0.533 172 L N -0.260 120.985 121.223 0.036 0.000 2.474 172 L HA 0.424 4.764 4.340 -0.000 0.000 0.259 172 L C 1.193 178.116 176.870 0.089 0.000 1.232 172 L CA -0.650 54.227 54.840 0.061 0.000 0.821 172 L CB 0.364 42.446 42.059 0.038 0.000 1.108 172 L HN 0.408 nan 8.230 nan 0.000 0.495 173 H N 1.561 120.656 119.070 0.043 0.000 2.548 173 H HA 0.170 4.726 4.556 -0.000 0.000 0.331 173 H C -2.020 173.354 175.328 0.077 0.000 1.093 173 H CA -1.515 54.571 56.048 0.063 0.000 1.367 173 H CB 1.313 31.125 29.762 0.083 0.000 1.455 173 H HN 0.203 nan 8.280 nan 0.000 0.519 174 P HA -0.307 nan 4.420 nan 0.000 0.226 174 P C 1.137 178.252 177.300 -0.308 0.000 1.154 174 P CA 1.708 64.555 63.100 -0.422 0.000 0.918 174 P CB -0.124 31.360 31.700 -0.358 0.000 0.790 175 F N 0.298 119.897 119.950 -0.585 0.000 2.171 175 F HA -0.175 4.352 4.527 0.000 0.000 0.300 175 F C 1.950 177.726 175.800 -0.041 0.000 1.090 175 F CA 1.573 59.489 58.000 -0.138 0.000 1.293 175 F CB -0.633 38.430 39.000 0.105 0.000 1.013 175 F HN -0.012 nan 8.300 nan 0.000 0.486 176 E N -0.431 119.728 120.200 -0.069 0.000 2.028 176 E HA -0.116 4.234 4.350 -0.000 0.000 0.190 176 E C 1.760 178.268 176.600 -0.154 0.000 0.984 176 E CA 1.375 57.701 56.400 -0.123 0.000 0.800 176 E CB -0.412 29.305 29.700 0.029 0.000 0.758 176 E HN 0.157 nan 8.360 nan 0.000 0.448 177 V N 0.811 120.657 119.914 -0.112 0.000 3.494 177 V HA -0.092 4.028 4.120 -0.000 0.000 0.272 177 V C 0.983 177.005 176.094 -0.120 0.000 1.233 177 V CA 1.187 63.428 62.300 -0.098 0.000 1.205 177 V CB -1.245 30.528 31.823 -0.082 0.000 0.958 177 V HN 0.316 nan 8.190 nan 0.000 0.495 178 A N -1.277 121.437 122.820 -0.177 0.000 1.935 178 A HA 0.134 4.454 4.320 -0.000 0.000 0.202 178 A C 1.980 179.452 177.584 -0.185 0.000 1.772 178 A CA -0.006 51.928 52.037 -0.171 0.000 1.013 178 A CB -0.029 18.848 19.000 -0.205 0.000 1.077 178 A HN 0.312 nan 8.150 nan 0.000 0.565 179 Q N 0.582 120.190 119.800 -0.320 0.000 2.152 179 Q HA -0.151 4.189 4.340 -0.000 0.000 0.206 179 Q C 2.048 177.973 176.000 -0.124 0.000 0.985 179 Q CA 1.458 57.106 55.803 -0.259 0.000 0.863 179 Q CB -0.523 27.993 28.738 -0.371 0.000 0.904 179 Q HN 0.687 nan 8.270 nan 0.000 0.422 180 L N -0.447 120.711 121.223 -0.108 0.000 2.127 180 L HA -0.147 4.193 4.340 -0.000 0.000 0.211 180 L C 2.279 179.144 176.870 -0.009 0.000 1.089 180 L CA 1.251 56.061 54.840 -0.049 0.000 0.757 180 L CB -0.702 41.331 42.059 -0.044 0.000 0.899 180 L HN 0.287 nan 8.230 nan 0.000 0.434 181 G N -1.011 107.783 108.800 -0.011 0.000 2.453 181 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.215 181 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.215 181 G C 1.502 176.478 174.900 0.126 0.000 1.147 181 G CA 0.736 45.871 45.100 0.059 0.000 0.802 181 G HN 0.483 nan 8.290 nan 0.000 0.535 182 S N -0.537 115.195 115.700 0.054 0.000 2.540 182 S HA 0.463 4.933 4.470 -0.000 0.000 0.218 182 S C 0.338 174.957 174.600 0.032 0.000 0.977 182 S CA -0.376 57.862 58.200 0.063 0.000 0.918 182 S CB 0.197 63.425 63.200 0.047 0.000 0.806 182 S HN 0.111 nan 8.310 nan 0.000 0.496 183 L N 2.033 123.264 121.223 0.013 0.000 2.356 183 L HA 0.687 5.027 4.340 -0.000 0.000 0.277 183 L C 0.055 176.922 176.870 -0.005 0.000 0.996 183 L CA -1.008 53.834 54.840 0.003 0.000 0.822 183 L CB 1.725 43.779 42.059 -0.009 0.000 1.256 183 L HN 0.159 nan 8.230 nan 0.000 0.413 184 A N 2.405 125.215 122.820 -0.017 0.000 2.511 184 A HA 0.412 4.732 4.320 -0.000 0.000 0.242 184 A C -0.362 177.212 177.584 -0.017 0.000 1.069 184 A CA 0.083 52.103 52.037 -0.028 0.000 0.763 184 A CB -0.048 18.924 19.000 -0.048 0.000 1.001 184 A HN 0.789 nan 8.150 nan 0.000 0.498 185 C N 2.521 121.812 119.300 -0.015 0.000 2.599 185 C HA 0.374 4.834 4.460 -0.000 0.000 0.354 185 C C 0.633 175.617 174.990 -0.010 0.000 1.092 185 C CA -0.794 58.218 59.018 -0.010 0.000 1.280 185 C CB 1.168 28.904 27.740 -0.006 0.000 1.829 185 C HN 0.992 nan 8.230 nan 0.000 0.454 186 D N 0.975 121.369 120.400 -0.011 0.000 2.269 186 D HA 0.030 4.670 4.640 -0.000 0.000 0.220 186 D C 0.874 177.170 176.300 -0.007 0.000 0.962 186 D CA 1.204 55.197 54.000 -0.011 0.000 0.884 186 D CB 0.334 41.126 40.800 -0.014 0.000 1.023 186 D HN 0.568 nan 8.370 nan 0.000 0.484 187 T N -0.018 114.533 114.554 -0.005 0.000 2.912 187 T HA 0.506 4.856 4.350 -0.000 0.000 0.280 187 T C 1.151 175.850 174.700 -0.001 0.000 0.989 187 T CA -0.428 61.670 62.100 -0.003 0.000 0.995 187 T CB 1.967 70.834 68.868 -0.002 0.000 1.077 187 T HN -0.042 nan 8.240 nan 0.000 0.531 188 A N 0.052 122.872 122.820 0.001 0.000 2.016 188 A HA -0.036 4.284 4.320 -0.000 0.000 0.217 188 A C 1.966 179.552 177.584 0.003 0.000 1.162 188 A CA 1.086 53.124 52.037 0.002 0.000 0.662 188 A CB -0.523 18.479 19.000 0.003 0.000 0.812 188 A HN 0.888 nan 8.150 nan 0.000 0.450 189 D N -0.292 120.110 120.400 0.003 0.000 2.103 189 D HA -0.159 4.481 4.640 -0.000 0.000 0.199 189 D C 1.876 178.178 176.300 0.004 0.000 0.978 189 D CA 1.380 55.383 54.000 0.004 0.000 0.829 189 D CB -0.093 40.709 40.800 0.004 0.000 0.981 189 D HN 0.622 nan 8.370 nan 0.000 0.464 190 E N 0.153 120.355 120.200 0.002 0.000 2.097 190 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 190 E C 1.841 178.443 176.600 0.002 0.000 1.000 190 E CA 1.340 57.741 56.400 0.001 0.000 0.804 190 E CB -0.017 29.681 29.700 -0.002 0.000 0.740 190 E HN 0.244 nan 8.360 nan 0.000 0.454 191 A N 1.479 124.300 122.820 0.001 0.000 1.823 191 A HA -0.116 4.204 4.320 -0.000 0.000 0.214 191 A C 1.884 179.470 177.584 0.004 0.000 1.225 191 A CA 1.395 53.432 52.037 -0.001 0.000 0.604 191 A CB -0.421 18.578 19.000 -0.002 0.000 0.878 191 A HN 0.105 nan 8.150 nan 0.000 0.450 192 K N -0.122 120.282 120.400 0.007 0.000 2.589 192 K HA -0.086 4.234 4.320 -0.000 0.000 0.195 192 K C 0.978 177.587 176.600 0.015 0.000 1.042 192 K CA 1.357 57.651 56.287 0.012 0.000 0.940 192 K CB -0.381 32.126 32.500 0.012 0.000 0.776 192 K HN 0.479 nan 8.250 nan 0.000 0.487 193 T N 0.176 114.738 114.554 0.014 0.000 2.964 193 T HA 0.204 4.554 4.350 -0.000 0.000 0.249 193 T C 1.272 175.984 174.700 0.020 0.000 1.000 193 T CA -0.182 61.928 62.100 0.017 0.000 0.992 193 T CB 0.456 69.332 68.868 0.013 0.000 1.087 193 T HN 0.065 nan 8.240 nan 0.000 0.489 194 L N 1.034 122.266 121.223 0.016 0.000 2.628 194 L HA 0.482 4.822 4.340 -0.000 0.000 0.229 194 L C 0.019 176.900 176.870 0.018 0.000 1.137 194 L CA 0.584 55.435 54.840 0.017 0.000 0.909 194 L CB 0.213 42.277 42.059 0.009 0.000 1.137 194 L HN 0.204 nan 8.230 nan 0.000 0.470 195 I N 0.086 120.669 120.570 0.022 0.000 2.825 195 I HA 0.090 4.260 4.170 -0.000 0.000 0.312 195 I C -1.658 174.486 176.117 0.045 0.000 1.558 195 I CA -0.516 60.802 61.300 0.029 0.000 0.779 195 I CB 1.251 39.246 38.000 -0.008 0.000 2.082 195 I HN -0.158 nan 8.210 nan 0.000 0.587 196 P HA -0.214 nan 4.420 nan 0.000 0.223 196 P C 1.352 178.683 177.300 0.052 0.000 1.140 196 P CA 1.450 64.577 63.100 0.046 0.000 0.783 196 P CB 0.078 31.804 31.700 0.044 0.000 0.759 197 S N -1.509 114.235 115.700 0.074 0.000 2.515 197 S HA -0.018 4.452 4.470 -0.000 0.000 0.231 197 S C 1.908 176.547 174.600 0.065 0.000 0.987 197 S CA 0.291 58.538 58.200 0.079 0.000 0.936 197 S CB -1.193 62.085 63.200 0.130 0.000 0.766 197 S HN 0.128 nan 8.310 nan 0.000 0.528 198 L N 0.796 122.051 121.223 0.054 0.000 2.062 198 L HA 0.001 4.341 4.340 -0.000 0.000 0.202 198 L C 2.247 179.136 176.870 0.032 0.000 1.079 198 L CA 0.743 55.608 54.840 0.042 0.000 0.755 198 L CB -1.107 40.969 42.059 0.030 0.000 0.913 198 L HN 0.202 nan 8.230 nan 0.000 0.445 199 N N 0.342 119.058 118.700 0.027 0.000 2.438 199 N HA -0.339 4.401 4.740 -0.000 0.000 0.146 199 N C 1.081 176.602 175.510 0.018 0.000 0.176 199 N CA 2.634 55.696 53.050 0.021 0.000 1.822 199 N CB -0.950 37.549 38.487 0.021 0.000 1.048 199 N HN 0.408 nan 8.380 nan 0.000 0.624 200 N N 0.572 119.284 118.700 0.019 0.000 2.205 200 N HA 0.096 4.836 4.740 -0.000 0.000 0.201 200 N C 0.491 176.011 175.510 0.017 0.000 1.128 200 N CA 0.061 53.121 53.050 0.016 0.000 0.867 200 N CB 0.505 39.000 38.487 0.014 0.000 0.996 200 N HN 0.434 nan 8.380 nan 0.000 0.503 201 K N 0.492 120.905 120.400 0.022 0.000 2.444 201 K HA 0.254 4.574 4.320 -0.000 0.000 0.193 201 K C 0.149 176.761 176.600 0.020 0.000 1.024 201 K CA 0.328 56.629 56.287 0.024 0.000 1.077 201 K CB 1.214 33.733 32.500 0.033 0.000 0.833 201 K HN 0.115 nan 8.250 nan 0.000 0.517 202 I N 0.752 121.332 120.570 0.016 0.000 2.741 202 I HA -0.047 4.123 4.170 -0.000 0.000 0.288 202 I C -0.952 175.172 176.117 0.010 0.000 1.482 202 I CA -0.533 60.775 61.300 0.013 0.000 1.050 202 I CB 2.021 40.028 38.000 0.012 0.000 1.388 202 I HN 0.011 nan 8.210 nan 0.000 0.428 203 S N 4.485 120.190 115.700 0.008 0.000 2.552 203 S HA 0.068 4.538 4.470 -0.000 0.000 0.289 203 S C 0.722 175.325 174.600 0.006 0.000 1.304 203 S CA -0.355 57.849 58.200 0.007 0.000 1.063 203 S CB 0.891 64.094 63.200 0.006 0.000 0.848 203 S HN 0.619 nan 8.310 nan 0.000 0.499 204 D N 2.076 122.480 120.400 0.006 0.000 2.158 204 D HA -0.153 4.487 4.640 -0.000 0.000 0.197 204 D C 1.222 177.524 176.300 0.004 0.000 0.995 204 D CA 1.488 55.490 54.000 0.005 0.000 0.846 204 D CB -0.250 40.553 40.800 0.005 0.000 0.941 204 D HN 0.657 nan 8.370 nan 0.000 0.456 205 D N 1.065 121.467 120.400 0.004 0.000 2.078 205 D HA -0.131 4.509 4.640 -0.000 0.000 0.193 205 D C 2.010 178.311 176.300 0.003 0.000 0.990 205 D CA 0.737 54.739 54.000 0.003 0.000 0.827 205 D CB -0.157 40.645 40.800 0.003 0.000 0.975 205 D HN 0.281 nan 8.370 nan 0.000 0.451 206 E N 0.466 120.668 120.200 0.003 0.000 2.065 206 E HA -0.199 4.151 4.350 -0.000 0.000 0.201 206 E C 2.259 178.861 176.600 0.003 0.000 1.016 206 E CA 0.641 57.043 56.400 0.003 0.000 0.818 206 E CB -0.362 29.341 29.700 0.004 0.000 0.749 206 E HN 0.148 nan 8.360 nan 0.000 0.453 207 L N 1.469 122.694 121.223 0.004 0.000 2.191 207 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 207 L C 2.069 178.940 176.870 0.003 0.000 1.103 207 L CA 1.826 56.668 54.840 0.003 0.000 0.769 207 L CB -0.303 41.759 42.059 0.004 0.000 0.908 207 L HN 0.013 nan 8.230 nan 0.000 0.438 208 E N -0.796 119.406 120.200 0.003 0.000 2.107 208 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 208 E C 2.306 178.908 176.600 0.003 0.000 0.982 208 E CA 0.780 57.181 56.400 0.002 0.000 0.809 208 E CB 0.015 29.716 29.700 0.001 0.000 0.756 208 E HN 0.424 nan 8.360 nan 0.000 0.459 209 R N 0.087 120.588 120.500 0.003 0.000 2.070 209 R HA -0.099 4.241 4.340 -0.000 0.000 0.233 209 R C 2.427 178.730 176.300 0.005 0.000 1.137 209 R CA 1.561 57.663 56.100 0.003 0.000 0.945 209 R CB -0.450 29.852 30.300 0.003 0.000 0.845 209 R HN 0.267 nan 8.270 nan 0.000 0.430 210 I N 1.235 121.808 120.570 0.004 0.000 2.151 210 I HA -0.346 3.824 4.170 -0.000 0.000 0.243 210 I C 2.321 178.444 176.117 0.011 0.000 1.080 210 I CA 1.535 62.838 61.300 0.006 0.000 1.339 210 I CB -0.413 37.589 38.000 0.003 0.000 1.039 210 I HN 0.190 nan 8.210 nan 0.000 0.409 211 L N 0.342 121.569 121.223 0.008 0.000 2.127 211 L HA -0.235 4.105 4.340 -0.000 0.000 0.211 211 L C 2.552 179.428 176.870 0.010 0.000 1.089 211 L CA 1.423 56.269 54.840 0.010 0.000 0.757 211 L CB -0.586 41.475 42.059 0.004 0.000 0.899 211 L HN 0.231 nan 8.230 nan 0.000 0.434 212 K N 0.033 120.438 120.400 0.008 0.000 1.985 212 K HA -0.167 4.153 4.320 -0.000 0.000 0.210 212 K C 1.924 178.532 176.600 0.014 0.000 1.047 212 K CA 1.278 57.570 56.287 0.007 0.000 0.932 212 K CB -0.194 32.309 32.500 0.005 0.000 0.716 212 K HN 0.255 nan 8.250 nan 0.000 0.439 213 E N 0.872 121.082 120.200 0.017 0.000 2.396 213 E HA -0.159 4.191 4.350 -0.000 0.000 0.200 213 E C 1.876 178.503 176.600 0.044 0.000 1.023 213 E CA 0.641 57.056 56.400 0.024 0.000 0.857 213 E CB 0.002 29.713 29.700 0.018 0.000 0.775 213 E HN 0.317 nan 8.360 nan 0.000 0.525 214 L N 0.098 121.350 121.223 0.049 0.000 2.102 214 L HA -0.092 4.248 4.340 -0.000 0.000 0.202 214 L C 2.623 179.537 176.870 0.073 0.000 1.076 214 L CA 1.123 56.017 54.840 0.090 0.000 0.761 214 L CB -0.525 41.585 42.059 0.086 0.000 0.921 214 L HN 0.121 nan 8.230 nan 0.000 0.444 215 S N -0.636 115.079 115.700 0.026 0.000 2.474 215 S HA -0.127 4.343 4.470 -0.000 0.000 0.235 215 S C 1.490 176.090 174.600 0.001 0.000 0.997 215 S CA 1.246 59.441 58.200 -0.007 0.000 0.949 215 S CB -0.458 62.731 63.200 -0.019 0.000 0.766 215 S HN 0.366 nan 8.310 nan 0.000 0.517 216 N N 1.013 119.726 118.700 0.022 0.000 2.416 216 N HA 0.285 5.025 4.740 -0.000 0.000 0.177 216 N C 1.384 176.921 175.510 0.044 0.000 1.036 216 N CA 0.671 53.736 53.050 0.024 0.000 0.901 216 N CB -0.175 38.325 38.487 0.022 0.000 0.976 216 N HN 0.413 nan 8.380 nan 0.000 0.444 217 L N -0.160 121.112 121.223 0.083 0.000 2.463 217 L HA 0.162 4.502 4.340 -0.000 0.000 0.219 217 L C 0.534 177.504 176.870 0.166 0.000 1.088 217 L CA -0.012 54.913 54.840 0.141 0.000 0.849 217 L CB -0.032 42.142 42.059 0.192 0.000 1.012 217 L HN 0.158 nan 8.230 nan 0.000 0.468 218 E N 2.163 122.405 120.200 0.070 0.000 2.757 218 E HA -0.067 4.283 4.350 -0.000 0.000 0.238 218 E C -0.330 176.206 176.600 -0.107 0.000 1.057 218 E CA -0.174 56.137 56.400 -0.148 0.000 0.952 218 E CB 0.287 29.879 29.700 -0.180 0.000 0.934 218 E HN 0.046 nan 8.360 nan 0.000 0.518 219 T N 4.897 119.391 114.554 -0.100 0.000 2.940 219 T HA 0.057 4.407 4.350 -0.000 0.000 0.309 219 T C 0.847 175.544 174.700 -0.005 0.000 1.056 219 T CA -0.236 61.861 62.100 -0.005 0.000 1.137 219 T CB 0.403 69.304 68.868 0.055 0.000 0.976 219 T HN 0.388 nan 8.240 nan 0.000 0.547 220 L N 1.654 122.899 121.223 0.037 0.000 2.420 220 L HA 0.321 4.661 4.340 -0.000 0.000 0.198 220 L C -0.146 176.866 176.870 0.235 0.000 1.165 220 L CA -0.259 54.620 54.840 0.065 0.000 0.863 220 L CB 0.090 42.175 42.059 0.044 0.000 1.371 220 L HN 0.556 nan 8.230 nan 0.000 0.536 221 Y N 0.000 120.263 120.300 -0.062 0.000 2.660 221 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 221 Y CA 0.000 58.064 58.100 -0.060 0.000 1.940 221 Y CB 0.000 38.414 38.460 -0.076 0.000 1.050 221 Y HN 0.000 nan 8.280 nan 0.000 0.758