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 1h1m_1_A DATA FIRST_RESID 3 DATA SEQUENCE SSLIVEDAPD HVRPYVIRHY SHARAVTVDT QLYRFYVTGP SSGYAFTLMG DATA SEQUENCE TNAPHSDALG VLPHIHQKHY ENFYCNKGSF QLWAQSGNET QQTRVLSSGD DATA SEQUENCE YGSVPRNVTH TFQIQDPDTE MTGVIVPGGF EDLFYYLGTN ATDTTHTPYI DATA SEQUENCE PSXXXXSSTT GPDSSTISTL QSFDVYAELS FTPRTDTVNG TAPANTVWHT DATA SEQUENCE GANALASTAG DPYFIANGWG PKYLNSQYGY QIVAPFVTAT QAQDTNYTLS DATA SEQUENCE TISMSTTPST VTVPTWSFPG ACAFQVQEGR VVVQIGDYAA TELGSGDVAF DATA SEQUENCE IPGGVEFKYY SEAYFSKVLF VSSGSDGLDQ NLVNGGEEWS SVSFPADW 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.754 174.600 0.256 0.000 1.055 3 S CA 0.000 58.306 58.200 0.177 0.000 1.107 3 S CB 0.000 63.285 63.200 0.141 0.000 0.593 4 S N 2.261 118.065 115.700 0.174 0.000 2.573 4 S HA 0.311 4.781 4.470 0.000 0.000 0.277 4 S C 1.079 175.683 174.600 0.006 0.000 1.346 4 S CA 0.149 58.446 58.200 0.160 0.000 1.034 4 S CB 1.145 64.402 63.200 0.095 0.000 0.879 4 S HN 0.490 nan 8.310 nan 0.000 0.528 5 L N 2.640 123.773 121.223 -0.150 0.000 2.056 5 L HA 0.197 4.537 4.340 0.000 0.000 0.207 5 L C 0.461 177.241 176.870 -0.151 0.000 1.078 5 L CA 1.624 56.195 54.840 -0.449 0.000 0.749 5 L CB -0.201 41.569 42.059 -0.481 0.000 0.901 5 L HN 0.624 nan 8.230 nan 0.000 0.433 6 I N 0.773 121.309 120.570 -0.056 0.000 2.395 6 I HA 0.232 4.402 4.170 0.000 0.000 0.289 6 I C -0.331 175.798 176.117 0.021 0.000 1.023 6 I CA -0.524 60.777 61.300 0.001 0.000 1.350 6 I CB 1.025 39.029 38.000 0.007 0.000 1.409 6 I HN -0.050 nan 8.210 nan 0.000 0.507 7 V N 2.983 122.925 119.914 0.046 0.000 3.074 7 V HA 0.534 4.654 4.120 0.000 0.000 0.314 7 V C 0.174 176.302 176.094 0.056 0.000 1.117 7 V CA -0.631 61.679 62.300 0.016 0.000 1.014 7 V CB 2.171 33.944 31.823 -0.083 0.000 1.057 7 V HN 0.645 nan 8.190 nan 0.000 0.438 8 E N 0.298 120.533 120.200 0.059 0.000 2.389 8 E HA 0.263 4.613 4.350 0.000 0.000 0.199 8 E C -0.321 176.361 176.600 0.136 0.000 0.978 8 E CA 0.435 56.908 56.400 0.122 0.000 0.912 8 E CB 0.514 30.293 29.700 0.131 0.000 0.907 8 E HN 0.864 nan 8.360 nan 0.000 0.494 9 D N 0.077 120.513 120.400 0.059 0.000 2.671 9 D HA 0.419 5.059 4.640 0.000 0.000 0.232 9 D C -0.623 175.612 176.300 -0.109 0.000 1.114 9 D CA -0.523 53.500 54.000 0.039 0.000 0.858 9 D CB 2.416 43.255 40.800 0.066 0.000 1.544 9 D HN -0.083 nan 8.370 nan 0.000 0.471 10 A N 2.194 124.928 122.820 -0.144 0.000 2.498 10 A HA 0.367 4.687 4.320 0.000 0.000 0.239 10 A C -2.175 175.139 177.584 -0.449 0.000 1.068 10 A CA -0.511 51.261 52.037 -0.440 0.000 0.766 10 A CB -0.378 18.477 19.000 -0.243 0.000 1.003 10 A HN 0.261 nan 8.150 nan 0.000 0.497 11 P HA 0.092 nan 4.420 nan 0.000 0.271 11 P C -0.125 176.997 177.300 -0.297 0.000 1.233 11 P CA 0.039 62.875 63.100 -0.440 0.000 0.789 11 P CB 0.447 31.786 31.700 -0.603 0.000 0.951 12 D N -0.581 119.750 120.400 -0.115 0.000 2.319 12 D HA -0.021 4.619 4.640 0.000 0.000 0.230 12 D C 0.385 176.724 176.300 0.066 0.000 1.094 12 D CA 0.373 54.365 54.000 -0.014 0.000 0.856 12 D CB -0.507 40.319 40.800 0.043 0.000 0.915 12 D HN 0.542 nan 8.370 nan 0.000 0.517 13 H N -3.039 115.972 119.070 -0.099 0.000 2.932 13 H HA 0.362 4.918 4.556 0.000 0.000 0.307 13 H C -1.517 173.781 175.328 -0.050 0.000 1.391 13 H CA -1.007 55.006 56.048 -0.058 0.000 1.130 13 H CB 0.405 30.159 29.762 -0.013 0.000 1.836 13 H HN -0.221 nan 8.280 nan 0.000 0.522 14 V N 2.479 122.384 119.914 -0.016 0.000 2.455 14 V HA 0.357 4.477 4.120 0.000 0.000 0.273 14 V C 0.353 176.492 176.094 0.075 0.000 1.045 14 V CA 0.159 62.472 62.300 0.022 0.000 0.976 14 V CB -0.012 31.886 31.823 0.124 0.000 0.993 14 V HN 0.830 nan 8.190 nan 0.000 0.475 15 R N 4.603 125.176 120.500 0.121 0.000 2.712 15 R HA 0.608 4.948 4.340 0.000 0.000 0.272 15 R C -3.330 173.178 176.300 0.346 0.000 1.032 15 R CA -1.964 54.254 56.100 0.195 0.000 0.874 15 R CB 1.184 31.535 30.300 0.086 0.000 1.256 15 R HN 0.298 nan 8.270 nan 0.000 0.468 16 P HA 0.138 nan 4.420 nan 0.000 0.271 16 P C -1.517 175.860 177.300 0.129 0.000 1.216 16 P CA 0.001 63.184 63.100 0.138 0.000 0.776 16 P CB 0.141 31.904 31.700 0.105 0.000 0.881 17 Y N -0.829 119.433 120.300 -0.063 0.000 2.677 17 Y HA 0.676 5.226 4.550 0.000 0.000 0.334 17 Y C -2.008 173.811 175.900 -0.135 0.000 1.196 17 Y CA -1.411 56.600 58.100 -0.149 0.000 1.059 17 Y CB 0.439 38.837 38.460 -0.103 0.000 1.315 17 Y HN 0.107 nan 8.280 nan 0.000 0.455 18 V N 3.462 123.377 119.914 0.002 0.000 2.604 18 V HA 0.587 4.707 4.120 0.000 0.000 0.305 18 V C -0.922 175.233 176.094 0.103 0.000 1.043 18 V CA -0.775 61.481 62.300 -0.073 0.000 0.888 18 V CB 1.879 33.632 31.823 -0.116 0.000 0.995 18 V HN 0.806 nan 8.190 nan 0.000 0.429 19 I N 4.662 125.275 120.570 0.071 0.000 2.478 19 I HA 0.569 4.739 4.170 0.000 0.000 0.287 19 I C -0.171 175.956 176.117 0.017 0.000 1.042 19 I CA -0.619 60.766 61.300 0.140 0.000 1.067 19 I CB 1.226 39.420 38.000 0.324 0.000 1.233 19 I HN 0.511 nan 8.210 nan 0.000 0.431 20 R N 5.424 125.950 120.500 0.044 0.000 2.594 20 R HA 0.169 4.509 4.340 0.000 0.000 0.272 20 R C -0.062 176.263 176.300 0.042 0.000 1.074 20 R CA -0.304 55.802 56.100 0.011 0.000 1.105 20 R CB 0.236 30.559 30.300 0.037 0.000 1.008 20 R HN 0.709 nan 8.270 nan 0.000 0.472 21 H N 2.180 121.132 119.070 -0.197 0.000 3.173 21 H HA -0.202 4.354 4.556 0.000 0.000 0.311 21 H C 0.063 175.357 175.328 -0.058 0.000 0.972 21 H CA 0.680 56.535 56.048 -0.321 0.000 1.384 21 H CB 0.194 29.709 29.762 -0.411 0.000 1.349 21 H HN 0.526 nan 8.280 nan 0.000 0.582 22 Y N 0.237 120.645 120.300 0.181 0.000 4.604 22 Y HA -0.326 4.224 4.550 0.000 0.000 0.230 22 Y C 1.059 177.105 175.900 0.243 0.000 1.066 22 Y CA 0.604 58.762 58.100 0.097 0.000 1.990 22 Y CB -2.351 36.065 38.460 -0.073 0.000 1.619 22 Y HN 0.410 nan 8.280 nan 0.000 0.649 23 S N 0.303 116.239 115.700 0.394 0.000 2.560 23 S HA -0.102 4.368 4.470 0.000 0.000 0.276 23 S C 1.595 176.400 174.600 0.342 0.000 1.350 23 S CA 0.122 58.556 58.200 0.389 0.000 1.024 23 S CB 0.425 63.804 63.200 0.298 0.000 0.864 23 S HN 0.625 nan 8.310 nan 0.000 0.536 24 H N 2.166 121.381 119.070 0.242 0.000 2.265 24 H HA -0.243 4.313 4.556 0.000 0.000 0.293 24 H C 1.405 176.755 175.328 0.035 0.000 1.089 24 H CA 1.828 57.921 56.048 0.075 0.000 1.244 24 H CB -0.559 29.222 29.762 0.032 0.000 1.355 24 H HN 0.905 nan 8.280 nan 0.000 0.485 25 A N 0.623 123.457 122.820 0.024 0.000 2.640 25 A HA -0.270 4.050 4.320 0.000 0.000 0.300 25 A C 0.789 178.327 177.584 -0.077 0.000 1.499 25 A CA 1.429 53.431 52.037 -0.058 0.000 0.759 25 A CB -2.116 16.751 19.000 -0.221 0.000 1.048 25 A HN 0.820 nan 8.150 nan 0.000 0.450 26 R N -3.833 116.623 120.500 -0.073 0.000 3.416 26 R HA -0.208 4.132 4.340 0.000 0.000 0.263 26 R C 0.576 176.879 176.300 0.005 0.000 1.053 26 R CA 0.735 56.858 56.100 0.039 0.000 0.705 26 R CB -2.422 28.008 30.300 0.216 0.000 1.124 26 R HN 2.139 nan 8.270 nan 0.000 0.444 27 A N 0.625 123.125 122.820 -0.534 0.000 2.531 27 A HA 0.358 4.678 4.320 0.000 0.000 0.236 27 A C 0.817 178.420 177.584 0.031 0.000 1.062 27 A CA 0.438 52.318 52.037 -0.261 0.000 0.760 27 A CB 0.427 19.203 19.000 -0.373 0.000 0.995 27 A HN 0.515 nan 8.150 nan 0.000 0.501 28 V N -0.126 119.882 119.914 0.157 0.000 3.078 28 V HA 0.908 5.028 4.120 0.000 0.000 0.311 28 V C -0.137 176.073 176.094 0.194 0.000 1.138 28 V CA -0.119 62.300 62.300 0.198 0.000 1.007 28 V CB 1.572 33.565 31.823 0.283 0.000 1.045 28 V HN 1.303 nan 8.190 nan 0.000 0.432 29 T N -0.186 114.463 114.554 0.159 0.000 2.925 29 T HA 0.810 5.160 4.350 0.000 0.000 0.285 29 T C -0.618 174.190 174.700 0.181 0.000 1.021 29 T CA -0.767 61.438 62.100 0.176 0.000 1.042 29 T CB 1.678 70.613 68.868 0.113 0.000 1.037 29 T HN 1.035 nan 8.240 nan 0.000 0.481 30 V N 3.567 123.622 119.914 0.236 0.000 2.380 30 V HA 0.317 4.437 4.120 0.000 0.000 0.286 30 V C 0.175 176.357 176.094 0.147 0.000 1.015 30 V CA -0.427 61.983 62.300 0.184 0.000 0.834 30 V CB 0.300 32.271 31.823 0.247 0.000 1.009 30 V HN 1.143 nan 8.190 nan 0.000 0.428 31 D N 3.055 123.505 120.400 0.083 0.000 3.899 31 D HA -0.312 4.328 4.640 0.000 0.000 0.146 31 D C 1.670 178.003 176.300 0.054 0.000 0.820 31 D CA 2.483 56.516 54.000 0.055 0.000 1.056 31 D CB -0.653 40.171 40.800 0.040 0.000 0.474 31 D HN 0.770 nan 8.370 nan 0.000 0.457 32 T N -1.302 113.269 114.554 0.029 0.000 3.113 32 T HA 0.050 4.400 4.350 0.000 0.000 0.256 32 T C 0.933 175.602 174.700 -0.052 0.000 1.131 32 T CA 0.591 62.680 62.100 -0.017 0.000 1.074 32 T CB 0.088 68.913 68.868 -0.073 0.000 0.944 32 T HN 0.287 nan 8.240 nan 0.000 0.516 33 Q N 0.761 120.573 119.800 0.020 0.000 2.243 33 Q HA 0.643 4.983 4.340 0.000 0.000 0.252 33 Q C -1.162 174.852 176.000 0.023 0.000 0.909 33 Q CA -0.523 55.266 55.803 -0.024 0.000 0.922 33 Q CB 2.120 30.909 28.738 0.084 0.000 1.215 33 Q HN 0.358 nan 8.270 nan 0.000 0.427 34 L N 3.010 124.178 121.223 -0.092 0.000 2.349 34 L HA 0.461 4.801 4.340 0.000 0.000 0.278 34 L C -1.657 175.069 176.870 -0.239 0.000 0.996 34 L CA -0.742 54.082 54.840 -0.027 0.000 0.825 34 L CB 0.828 42.908 42.059 0.034 0.000 1.243 34 L HN 0.617 nan 8.230 nan 0.000 0.412 35 Y N 4.158 124.329 120.300 -0.214 0.000 2.342 35 Y HA 0.597 5.147 4.550 0.000 0.000 0.334 35 Y C -0.008 175.424 175.900 -0.781 0.000 1.067 35 Y CA -0.513 57.280 58.100 -0.513 0.000 1.128 35 Y CB 1.604 39.765 38.460 -0.499 0.000 1.200 35 Y HN 0.437 nan 8.280 nan 0.000 0.464 36 R N 2.416 122.342 120.500 -0.956 0.000 2.628 36 R HA 0.490 4.830 4.340 0.000 0.000 0.288 36 R C -1.935 173.526 176.300 -1.397 0.000 0.980 36 R CA -0.873 54.596 56.100 -1.051 0.000 0.891 36 R CB 1.493 31.284 30.300 -0.849 0.000 1.188 36 R HN 0.482 nan 8.270 nan 0.000 0.450 37 F N 3.214 122.956 119.950 -0.346 0.000 2.307 37 F HA 0.300 4.827 4.527 0.000 0.000 0.369 37 F C 0.320 176.025 175.800 -0.159 0.000 1.076 37 F CA -0.595 57.286 58.000 -0.197 0.000 1.149 37 F CB 0.409 39.391 39.000 -0.030 0.000 1.410 37 F HN 0.574 nan 8.300 nan 0.000 0.481 38 Y N 0.700 121.058 120.300 0.096 0.000 2.286 38 Y HA 0.123 4.673 4.550 0.000 0.000 0.293 38 Y C 0.916 176.917 175.900 0.168 0.000 1.124 38 Y CA 0.280 58.444 58.100 0.107 0.000 1.178 38 Y CB 0.011 38.499 38.460 0.045 0.000 1.010 38 Y HN 0.086 nan 8.280 nan 0.000 0.536 39 V N 0.689 120.769 119.914 0.278 0.000 2.588 39 V HA 0.464 4.584 4.120 0.000 0.000 0.304 39 V C -0.038 176.101 176.094 0.075 0.000 1.042 39 V CA -0.735 61.655 62.300 0.151 0.000 0.877 39 V CB 1.666 33.591 31.823 0.170 0.000 0.996 39 V HN 0.222 nan 8.190 nan 0.000 0.425 40 T N 0.797 115.308 114.554 -0.072 0.000 2.883 40 T HA 0.607 4.957 4.350 0.000 0.000 0.284 40 T C 1.280 175.834 174.700 -0.244 0.000 1.041 40 T CA 0.084 62.133 62.100 -0.086 0.000 1.007 40 T CB 1.678 70.510 68.868 -0.060 0.000 1.220 40 T HN 0.731 nan 8.240 nan 0.000 0.552 41 G N 0.870 109.534 108.800 -0.227 0.000 2.545 41 G HA2 -0.078 3.882 3.960 0.000 0.000 0.217 41 G HA3 -0.078 3.882 3.960 0.000 0.000 0.217 41 G C -0.933 173.366 174.900 -1.003 0.000 1.218 41 G CA 0.988 45.776 45.100 -0.520 0.000 0.787 41 G HN 0.645 nan 8.290 nan 0.000 0.571 42 P HA -0.135 nan 4.420 nan 0.000 0.216 42 P C 2.382 179.431 177.300 -0.420 0.000 1.150 42 P CA 2.334 65.158 63.100 -0.460 0.000 0.843 42 P CB -0.183 31.425 31.700 -0.153 0.000 0.787 43 S N -1.427 114.020 115.700 -0.422 0.000 2.461 43 S HA -0.051 4.419 4.470 0.000 0.000 0.228 43 S C 1.740 175.936 174.600 -0.674 0.000 1.005 43 S CA 1.165 59.078 58.200 -0.479 0.000 0.942 43 S CB -1.124 61.797 63.200 -0.465 0.000 0.776 43 S HN 0.216 nan 8.310 nan 0.000 0.514 44 S N -0.196 115.098 115.700 -0.677 0.000 2.554 44 S HA 0.498 4.968 4.470 0.000 0.000 0.226 44 S C 1.303 175.704 174.600 -0.332 0.000 0.980 44 S CA 0.235 58.060 58.200 -0.624 0.000 0.939 44 S CB -0.373 62.335 63.200 -0.820 0.000 0.832 44 S HN 1.374 nan 8.310 nan 0.000 0.486 45 G N 1.144 109.725 108.800 -0.364 0.000 2.341 45 G HA2 -0.330 3.630 3.960 0.000 0.000 0.292 45 G HA3 -0.330 3.630 3.960 0.000 0.000 0.292 45 G C 0.261 175.092 174.900 -0.115 0.000 1.021 45 G CA 0.285 45.260 45.100 -0.208 0.000 0.905 45 G HN 0.881 nan 8.290 nan 0.000 0.508 46 Y N -4.811 115.426 120.300 -0.104 0.000 4.838 46 Y HA -0.276 4.274 4.550 0.000 0.000 0.247 46 Y C 2.151 177.997 175.900 -0.090 0.000 1.009 46 Y CA 1.185 59.242 58.100 -0.072 0.000 2.046 46 Y CB -1.868 36.579 38.460 -0.021 0.000 1.549 46 Y HN 1.003 nan 8.280 nan 0.000 0.651 47 A N -0.064 122.640 122.820 -0.193 0.000 1.897 47 A HA 0.376 4.696 4.320 0.000 0.000 0.215 47 A C 0.454 177.960 177.584 -0.130 0.000 1.181 47 A CA 2.027 53.949 52.037 -0.191 0.000 0.620 47 A CB -0.098 18.676 19.000 -0.377 0.000 0.821 47 A HN 0.723 nan 8.150 nan 0.000 0.443 48 F N -4.844 115.097 119.950 -0.016 0.000 2.807 48 F HA 0.594 5.121 4.527 0.000 0.000 0.316 48 F C -0.854 174.924 175.800 -0.037 0.000 1.162 48 F CA -1.057 56.909 58.000 -0.057 0.000 0.910 48 F CB 0.623 39.546 39.000 -0.128 0.000 1.314 48 F HN -0.268 nan 8.300 nan 0.000 0.454 49 T N 2.380 117.077 114.554 0.239 0.000 2.856 49 T HA 0.686 5.036 4.350 0.000 0.000 0.283 49 T C -1.430 173.400 174.700 0.217 0.000 1.008 49 T CA -0.535 61.683 62.100 0.197 0.000 0.997 49 T CB 1.692 70.661 68.868 0.170 0.000 0.992 49 T HN 0.804 nan 8.240 nan 0.000 0.454 50 L N 5.113 126.467 121.223 0.218 0.000 2.372 50 L HA 0.718 5.058 4.340 0.000 0.000 0.274 50 L C -0.822 176.156 176.870 0.179 0.000 0.988 50 L CA -0.719 54.215 54.840 0.156 0.000 0.833 50 L CB 0.866 43.010 42.059 0.141 0.000 1.236 50 L HN 0.763 nan 8.230 nan 0.000 0.410 51 M N 3.339 122.998 119.600 0.099 0.000 2.619 51 M HA 0.870 5.351 4.480 0.000 0.000 0.297 51 M C -0.680 175.583 176.300 -0.061 0.000 1.229 51 M CA -0.617 54.658 55.300 -0.041 0.000 0.860 51 M CB 2.134 34.691 32.600 -0.072 0.000 1.741 51 M HN 0.465 nan 8.290 nan 0.000 0.462 52 G N 0.593 109.272 108.800 -0.202 0.000 2.461 52 G HA2 0.691 4.651 3.960 0.000 0.000 0.323 52 G HA3 0.691 4.651 3.960 0.000 0.000 0.323 52 G C -1.432 173.274 174.900 -0.323 0.000 1.229 52 G CA -0.556 44.490 45.100 -0.088 0.000 0.941 52 G HN 0.724 nan 8.290 nan 0.000 0.477 53 T N 1.759 116.107 114.554 -0.342 0.000 2.812 53 T HA 0.432 4.782 4.350 0.000 0.000 0.282 53 T C -0.370 174.165 174.700 -0.275 0.000 0.990 53 T CA -0.533 61.219 62.100 -0.580 0.000 0.960 53 T CB 1.218 69.565 68.868 -0.869 0.000 0.948 53 T HN 0.483 nan 8.240 nan 0.000 0.438 54 N N 1.342 119.947 118.700 -0.158 0.000 2.361 54 N HA 0.818 5.558 4.740 0.000 0.000 0.302 54 N C -0.940 174.543 175.510 -0.044 0.000 1.074 54 N CA -0.562 52.523 53.050 0.058 0.000 0.850 54 N CB 1.794 40.437 38.487 0.260 0.000 1.228 54 N HN 0.864 nan 8.380 nan 0.000 0.491 55 A N 1.503 124.239 122.820 -0.140 0.000 2.605 55 A HA 0.659 4.979 4.320 0.000 0.000 0.294 55 A C -2.991 174.226 177.584 -0.611 0.000 1.062 55 A CA -1.066 50.667 52.037 -0.506 0.000 0.682 55 A CB 1.388 20.262 19.000 -0.211 0.000 1.278 55 A HN 0.455 nan 8.150 nan 0.000 0.410 56 P HA 0.292 nan 4.420 nan 0.000 0.279 56 P C -0.465 176.807 177.300 -0.048 0.000 1.276 56 P CA -0.180 62.744 63.100 -0.292 0.000 0.801 56 P CB 0.410 31.969 31.700 -0.234 0.000 1.127 57 H N -0.026 119.048 119.070 0.006 0.000 3.064 57 H HA 0.200 4.756 4.556 0.000 0.000 0.329 57 H C -0.355 174.992 175.328 0.032 0.000 1.020 57 H CA 0.960 57.036 56.048 0.047 0.000 1.402 57 H CB 0.135 29.932 29.762 0.058 0.000 1.379 57 H HN 0.283 nan 8.280 nan 0.000 0.594 58 S N 2.630 117.928 115.700 -0.671 0.000 2.536 58 S HA 0.186 4.656 4.470 0.000 0.000 0.287 58 S C 0.029 174.276 174.600 -0.588 0.000 1.101 58 S CA -0.863 57.078 58.200 -0.432 0.000 0.950 58 S CB 1.288 64.382 63.200 -0.176 0.000 1.056 58 S HN 0.806 nan 8.310 nan 0.000 0.481 59 D N 2.101 122.373 120.400 -0.213 0.000 2.355 59 D HA 0.269 4.909 4.640 0.000 0.000 0.218 59 D C 0.649 176.929 176.300 -0.034 0.000 1.004 59 D CA 0.515 54.493 54.000 -0.037 0.000 0.880 59 D CB 0.372 41.223 40.800 0.085 0.000 0.911 59 D HN 0.567 nan 8.370 nan 0.000 0.528 60 A N 0.004 122.785 122.820 -0.064 0.000 2.313 60 A HA 0.592 4.912 4.320 0.000 0.000 0.323 60 A C 0.016 177.556 177.584 -0.073 0.000 1.133 60 A CA -0.625 51.377 52.037 -0.057 0.000 0.847 60 A CB 0.941 19.908 19.000 -0.055 0.000 1.308 60 A HN 0.053 nan 8.150 nan 0.000 0.475 61 L N 0.398 121.556 121.223 -0.108 0.000 2.499 61 L HA 0.182 4.522 4.340 0.000 0.000 0.281 61 L C 1.694 178.440 176.870 -0.207 0.000 1.234 61 L CA 0.418 55.161 54.840 -0.162 0.000 0.839 61 L CB 0.405 42.328 42.059 -0.226 0.000 1.104 61 L HN 0.947 nan 8.230 nan 0.000 0.500 62 G N 1.280 109.839 108.800 -0.402 0.000 2.880 62 G HA2 0.244 4.205 3.960 0.000 0.000 0.209 62 G HA3 0.244 4.205 3.960 0.000 0.000 0.209 62 G C -0.005 174.579 174.900 -0.526 0.000 1.157 62 G CA 0.330 45.113 45.100 -0.527 0.000 0.779 62 G HN 0.358 nan 8.290 nan 0.000 0.539 63 V N -0.420 119.216 119.914 -0.464 0.000 3.174 63 V HA 0.371 4.491 4.120 0.000 0.000 0.280 63 V C -1.066 174.951 176.094 -0.129 0.000 1.554 63 V CA -1.130 61.049 62.300 -0.202 0.000 1.016 63 V CB 1.749 33.538 31.823 -0.057 0.000 1.197 63 V HN 0.075 nan 8.190 nan 0.000 0.453 64 L N 5.147 126.334 121.223 -0.061 0.000 2.467 64 L HA 0.367 4.707 4.340 0.000 0.000 0.270 64 L C -2.123 174.769 176.870 0.037 0.000 1.205 64 L CA -1.353 53.465 54.840 -0.037 0.000 0.828 64 L CB 0.785 42.824 42.059 -0.034 0.000 1.101 64 L HN 0.508 nan 8.230 nan 0.000 0.479 65 P HA 0.079 nan 4.420 nan 0.000 0.268 65 P C -1.189 176.043 177.300 -0.115 0.000 1.205 65 P CA 0.335 63.348 63.100 -0.146 0.000 0.771 65 P CB 0.494 32.151 31.700 -0.072 0.000 0.858 66 H N 1.382 120.215 119.070 -0.395 0.000 2.932 66 H HA 0.623 5.179 4.556 0.000 0.000 0.307 66 H C -1.226 173.869 175.328 -0.389 0.000 1.391 66 H CA -1.000 54.857 56.048 -0.318 0.000 1.130 66 H CB 0.807 30.407 29.762 -0.270 0.000 1.836 66 H HN 0.368 nan 8.280 nan 0.000 0.522 67 I N -0.948 119.538 120.570 -0.141 0.000 3.042 67 I HA 0.545 4.716 4.170 0.000 0.000 0.310 67 I C -1.392 174.719 176.117 -0.010 0.000 1.117 67 I CA -0.993 60.248 61.300 -0.099 0.000 1.003 67 I CB 3.238 41.235 38.000 -0.005 0.000 1.228 67 I HN 0.501 nan 8.210 nan 0.000 0.443 68 H N 3.279 122.565 119.070 0.360 0.000 2.547 68 H HA 0.345 4.901 4.556 0.000 0.000 0.342 68 H C -0.538 174.934 175.328 0.239 0.000 1.048 68 H CA -0.490 55.786 56.048 0.381 0.000 1.204 68 H CB 2.426 32.363 29.762 0.292 0.000 1.493 68 H HN 0.691 nan 8.280 nan 0.000 0.511 69 Q N 1.237 121.247 119.800 0.349 0.000 2.331 69 Q HA 0.037 4.378 4.340 0.000 0.000 0.203 69 Q C 0.559 176.637 176.000 0.130 0.000 0.944 69 Q CA 0.849 56.728 55.803 0.127 0.000 0.892 69 Q CB 0.589 29.309 28.738 -0.030 0.000 0.983 69 Q HN 0.430 nan 8.270 nan 0.000 0.482 70 K N -0.670 119.841 120.400 0.185 0.000 2.438 70 K HA 0.174 4.494 4.320 0.000 0.000 0.206 70 K C -0.692 175.779 176.600 -0.215 0.000 1.081 70 K CA 0.001 56.280 56.287 -0.014 0.000 1.053 70 K CB 0.932 33.385 32.500 -0.077 0.000 0.908 70 K HN 0.091 nan 8.250 nan 0.000 0.556 71 H N -0.857 118.287 119.070 0.123 0.000 2.600 71 H HA 0.224 4.780 4.556 0.000 0.000 0.357 71 H C -1.635 173.730 175.328 0.060 0.000 1.106 71 H CA -0.728 55.338 56.048 0.030 0.000 1.193 71 H CB 1.199 30.838 29.762 -0.204 0.000 1.594 71 H HN -0.083 nan 8.280 nan 0.000 0.526 72 Y N 2.175 122.505 120.300 0.050 0.000 2.341 72 Y HA 0.248 4.798 4.550 0.000 0.000 0.340 72 Y C -0.137 175.738 175.900 -0.042 0.000 0.997 72 Y CA -0.698 57.431 58.100 0.048 0.000 1.149 72 Y CB 0.581 39.125 38.460 0.140 0.000 1.171 72 Y HN 0.625 nan 8.280 nan 0.000 0.494 73 E N 4.983 125.342 120.200 0.265 0.000 2.191 73 E HA 0.314 4.665 4.350 0.000 0.000 0.278 73 E C -0.933 175.762 176.600 0.159 0.000 0.972 73 E CA -0.795 55.637 56.400 0.053 0.000 0.804 73 E CB 1.062 30.722 29.700 -0.065 0.000 1.110 73 E HN 0.594 nan 8.360 nan 0.000 0.394 74 N N 2.749 121.453 118.700 0.005 0.000 2.399 74 N HA 0.299 5.039 4.740 0.000 0.000 0.284 74 N C -1.394 174.115 175.510 -0.001 0.000 1.025 74 N CA -0.380 52.753 53.050 0.138 0.000 0.885 74 N CB 1.173 39.824 38.487 0.272 0.000 1.339 74 N HN 0.248 nan 8.380 nan 0.000 0.487 75 F N 2.200 122.196 119.950 0.077 0.000 2.388 75 F HA 0.318 4.845 4.527 0.000 0.000 0.358 75 F C -0.199 175.809 175.800 0.348 0.000 1.122 75 F CA -0.711 57.397 58.000 0.181 0.000 1.056 75 F CB 0.881 40.007 39.000 0.211 0.000 1.155 75 F HN 0.381 nan 8.300 nan 0.000 0.461 76 Y N 3.485 124.035 120.300 0.416 0.000 2.376 76 Y HA 0.459 5.009 4.550 0.000 0.000 0.340 76 Y C -0.788 175.379 175.900 0.446 0.000 0.965 76 Y CA -1.535 56.810 58.100 0.409 0.000 1.078 76 Y CB 1.356 40.016 38.460 0.333 0.000 1.193 76 Y HN 0.669 nan 8.280 nan 0.000 0.452 77 C N 7.977 127.236 119.300 -0.068 0.000 2.256 77 C HA 0.208 4.668 4.460 0.000 0.000 0.333 77 C C 1.458 176.411 174.990 -0.061 0.000 1.183 77 C CA -0.256 58.836 59.018 0.125 0.000 1.692 77 C CB -1.459 26.265 27.740 -0.027 0.000 2.274 77 C HN 1.079 nan 8.230 nan 0.000 0.509 78 N N 3.843 122.659 118.700 0.194 0.000 2.171 78 N HA -0.024 4.716 4.740 0.000 0.000 0.184 78 N C 0.225 175.840 175.510 0.176 0.000 1.021 78 N CA 1.039 54.226 53.050 0.229 0.000 0.854 78 N CB 0.226 38.869 38.487 0.261 0.000 0.994 78 N HN 0.905 nan 8.380 nan 0.000 0.426 79 K N -2.640 117.874 120.400 0.189 0.000 2.607 79 K HA 0.492 4.812 4.320 0.000 0.000 0.287 79 K C 0.154 176.865 176.600 0.185 0.000 0.996 79 K CA -0.471 55.918 56.287 0.170 0.000 0.876 79 K CB 1.337 33.950 32.500 0.187 0.000 1.496 79 K HN 0.018 nan 8.250 nan 0.000 0.415 80 G N 0.715 109.607 108.800 0.153 0.000 2.527 80 G HA2 -0.066 3.894 3.960 0.000 0.000 0.268 80 G HA3 -0.066 3.894 3.960 0.000 0.000 0.268 80 G C -0.574 174.408 174.900 0.137 0.000 1.175 80 G CA 0.188 45.382 45.100 0.157 0.000 0.962 80 G HN 1.935 nan 8.290 nan 0.000 0.560 81 S N -1.161 114.646 115.700 0.178 0.000 2.565 81 S HA 0.801 5.271 4.470 0.000 0.000 0.274 81 S C -0.913 173.835 174.600 0.246 0.000 1.144 81 S CA 0.116 58.383 58.200 0.112 0.000 0.849 81 S CB 1.931 65.158 63.200 0.045 0.000 1.103 81 S HN 2.355 nan 8.310 nan 0.000 0.455 82 F N -0.722 119.281 119.950 0.087 0.000 2.628 82 F HA 0.752 5.279 4.527 0.000 0.000 0.309 82 F C -0.894 174.919 175.800 0.021 0.000 1.108 82 F CA -0.952 57.108 58.000 0.101 0.000 0.971 82 F CB 1.516 40.605 39.000 0.149 0.000 1.279 82 F HN 0.812 nan 8.300 nan 0.000 0.441 83 Q N 2.544 122.404 119.800 0.100 0.000 2.259 83 Q HA 0.668 5.008 4.340 0.000 0.000 0.249 83 Q C -1.856 174.063 176.000 -0.135 0.000 0.914 83 Q CA -0.938 54.697 55.803 -0.281 0.000 0.904 83 Q CB 1.794 30.169 28.738 -0.605 0.000 1.213 83 Q HN 0.854 nan 8.270 nan 0.000 0.428 84 L N 4.026 125.030 121.223 -0.366 0.000 2.386 84 L HA 0.611 4.951 4.340 0.000 0.000 0.271 84 L C -1.939 174.822 176.870 -0.181 0.000 0.993 84 L CA -0.218 54.572 54.840 -0.084 0.000 0.819 84 L CB 1.391 43.401 42.059 -0.080 0.000 1.294 84 L HN 0.688 nan 8.230 nan 0.000 0.414 85 W N 4.833 126.177 121.300 0.073 0.000 2.736 85 W HA 0.836 5.496 4.660 0.000 0.000 0.335 85 W C -0.570 176.040 176.519 0.152 0.000 1.059 85 W CA -0.986 56.444 57.345 0.141 0.000 1.226 85 W CB 2.314 31.933 29.460 0.265 0.000 1.416 85 W HN 0.775 nan 8.180 nan 0.000 0.505 86 A N 2.153 125.226 122.820 0.421 0.000 2.594 86 A HA 0.645 4.965 4.320 0.000 0.000 0.295 86 A C -1.589 176.146 177.584 0.252 0.000 1.071 86 A CA -0.636 51.535 52.037 0.223 0.000 0.685 86 A CB 2.691 21.757 19.000 0.109 0.000 1.285 86 A HN 0.589 nan 8.150 nan 0.000 0.405 87 Q N 0.417 120.300 119.800 0.139 0.000 2.320 87 Q HA 0.621 4.961 4.340 0.000 0.000 0.272 87 Q C -1.548 174.497 176.000 0.075 0.000 1.023 87 Q CA -0.323 55.581 55.803 0.169 0.000 0.855 87 Q CB 2.121 31.058 28.738 0.331 0.000 1.367 87 Q HN 0.989 nan 8.270 nan 0.000 0.406 88 S N 2.249 117.991 115.700 0.069 0.000 2.473 88 S HA 0.746 5.216 4.470 0.000 0.000 0.307 88 S C 0.592 175.219 174.600 0.044 0.000 1.094 88 S CA 0.656 58.877 58.200 0.035 0.000 1.070 88 S CB 0.971 64.185 63.200 0.023 0.000 1.019 88 S HN 1.090 nan 8.310 nan 0.000 0.480 89 G N 5.147 113.966 108.800 0.031 0.000 2.698 89 G HA2 -0.364 3.596 3.960 0.000 0.000 0.337 89 G HA3 -0.364 3.596 3.960 0.000 0.000 0.337 89 G C 0.593 175.520 174.900 0.044 0.000 1.286 89 G CA 0.823 45.941 45.100 0.030 0.000 1.000 89 G HN 0.765 nan 8.290 nan 0.000 0.547 90 N N 2.353 121.075 118.700 0.037 0.000 2.398 90 N HA 0.103 4.843 4.740 0.000 0.000 0.188 90 N C 0.780 176.316 175.510 0.043 0.000 1.122 90 N CA 0.745 53.818 53.050 0.038 0.000 0.866 90 N CB 0.214 38.718 38.487 0.027 0.000 0.970 90 N HN 0.725 nan 8.380 nan 0.000 0.462 91 E N 0.679 120.909 120.200 0.051 0.000 2.390 91 E HA 0.099 4.449 4.350 0.000 0.000 0.261 91 E C -0.017 176.623 176.600 0.067 0.000 1.076 91 E CA 0.063 56.496 56.400 0.056 0.000 0.905 91 E CB 0.606 30.343 29.700 0.061 0.000 0.984 91 E HN -0.023 nan 8.360 nan 0.000 0.427 92 T N 2.596 117.185 114.554 0.058 0.000 2.923 92 T HA -0.126 4.225 4.350 0.000 0.000 0.304 92 T C 0.184 174.937 174.700 0.088 0.000 1.044 92 T CA 0.424 62.559 62.100 0.058 0.000 1.141 92 T CB 0.341 69.234 68.868 0.042 0.000 1.023 92 T HN 0.365 nan 8.240 nan 0.000 0.533 93 Q N 2.417 122.274 119.800 0.095 0.000 2.332 93 Q HA 0.078 4.418 4.340 0.000 0.000 0.263 93 Q C -0.485 175.587 176.000 0.119 0.000 0.979 93 Q CA -0.241 55.655 55.803 0.156 0.000 0.885 93 Q CB 0.447 29.270 28.738 0.141 0.000 1.218 93 Q HN 0.508 nan 8.270 nan 0.000 0.405 94 Q N 2.202 122.094 119.800 0.154 0.000 2.342 94 Q HA 0.446 4.786 4.340 0.000 0.000 0.267 94 Q C -1.012 174.942 176.000 -0.077 0.000 1.038 94 Q CA -0.379 55.443 55.803 0.030 0.000 0.832 94 Q CB 2.390 31.214 28.738 0.143 0.000 1.323 94 Q HN 0.703 nan 8.270 nan 0.000 0.448 95 T N 1.573 115.890 114.554 -0.395 0.000 2.916 95 T HA 0.704 5.054 4.350 0.000 0.000 0.305 95 T C -1.376 172.719 174.700 -1.008 0.000 1.119 95 T CA -0.642 61.043 62.100 -0.692 0.000 1.008 95 T CB 1.096 69.463 68.868 -0.835 0.000 1.129 95 T HN 0.366 nan 8.240 nan 0.000 0.480 96 R N 2.201 121.997 120.500 -1.173 0.000 2.698 96 R HA 0.527 4.867 4.340 0.000 0.000 0.275 96 R C -1.349 174.458 176.300 -0.821 0.000 1.001 96 R CA -0.725 54.600 56.100 -1.292 0.000 0.896 96 R CB 1.792 30.843 30.300 -2.081 0.000 1.218 96 R HN 0.497 nan 8.270 nan 0.000 0.462 97 V N 3.985 123.592 119.914 -0.510 0.000 2.368 97 V HA 0.234 4.354 4.120 0.000 0.000 0.266 97 V C 0.090 176.200 176.094 0.028 0.000 1.045 97 V CA -0.659 61.500 62.300 -0.234 0.000 0.899 97 V CB 0.816 32.575 31.823 -0.108 0.000 1.006 97 V HN 0.400 nan 8.190 nan 0.000 0.470 98 L N 5.924 127.019 121.223 -0.214 0.000 2.319 98 L HA 0.431 4.771 4.340 0.000 0.000 0.280 98 L C 0.785 177.556 176.870 -0.166 0.000 1.099 98 L CA 0.966 55.732 54.840 -0.124 0.000 0.828 98 L CB 1.272 42.973 42.059 -0.597 0.000 1.150 98 L HN 0.861 nan 8.230 nan 0.000 0.442 99 S N 0.497 116.196 115.700 -0.002 0.000 2.753 99 S HA 0.559 5.029 4.470 0.000 0.000 0.302 99 S C 0.011 174.601 174.600 -0.017 0.000 1.104 99 S CA -0.924 57.259 58.200 -0.028 0.000 0.968 99 S CB 0.776 63.945 63.200 -0.052 0.000 1.278 99 S HN 0.408 nan 8.310 nan 0.000 0.549 100 S N 0.646 116.350 115.700 0.007 0.000 2.544 100 S HA 0.455 4.925 4.470 0.000 0.000 0.290 100 S C 1.313 175.909 174.600 -0.007 0.000 1.276 100 S CA 0.546 58.752 58.200 0.010 0.000 1.075 100 S CB -0.223 63.010 63.200 0.055 0.000 0.849 100 S HN 1.748 nan 8.310 nan 0.000 0.494 101 G N 3.047 111.765 108.800 -0.137 0.000 2.176 101 G HA2 -0.197 3.763 3.960 0.000 0.000 0.253 101 G HA3 -0.197 3.763 3.960 0.000 0.000 0.253 101 G C -0.331 174.512 174.900 -0.095 0.000 0.979 101 G CA -0.100 44.940 45.100 -0.101 0.000 0.641 101 G HN 0.634 nan 8.290 nan 0.000 0.530 102 D N -0.637 119.691 120.400 -0.120 0.000 2.329 102 D HA 0.608 5.248 4.640 0.000 0.000 0.246 102 D C -0.211 176.120 176.300 0.053 0.000 1.111 102 D CA 0.142 54.170 54.000 0.046 0.000 0.941 102 D CB 1.111 42.020 40.800 0.182 0.000 1.169 102 D HN 0.288 nan 8.370 nan 0.000 0.441 103 Y N -0.691 119.631 120.300 0.037 0.000 2.457 103 Y HA 0.550 5.100 4.550 0.000 0.000 0.343 103 Y C -0.698 175.213 175.900 0.019 0.000 0.994 103 Y CA -0.823 57.222 58.100 -0.092 0.000 1.031 103 Y CB 2.029 40.016 38.460 -0.788 0.000 1.246 103 Y HN 0.355 nan 8.280 nan 0.000 0.449 104 G N 2.760 111.014 108.800 -0.910 0.000 2.666 104 G HA2 0.466 4.426 3.960 0.000 0.000 0.303 104 G HA3 0.466 4.426 3.960 0.000 0.000 0.303 104 G C -1.674 172.528 174.900 -1.162 0.000 1.412 104 G CA -0.842 43.712 45.100 -0.909 0.000 0.979 104 G HN 0.618 nan 8.290 nan 0.000 0.507 105 S N 0.616 115.565 115.700 -1.252 0.000 2.442 105 S HA 0.549 5.019 4.470 0.000 0.000 0.297 105 S C -0.242 174.086 174.600 -0.454 0.000 1.131 105 S CA -0.468 57.316 58.200 -0.692 0.000 1.092 105 S CB 1.106 63.669 63.200 -1.062 0.000 0.998 105 S HN 0.521 nan 8.310 nan 0.000 0.478 106 V N 8.329 128.170 119.914 -0.122 0.000 2.276 106 V HA 0.346 4.466 4.120 0.000 0.000 0.268 106 V C -2.313 173.542 176.094 -0.398 0.000 1.032 106 V CA -1.827 60.322 62.300 -0.251 0.000 0.810 106 V CB 0.717 32.378 31.823 -0.270 0.000 1.060 106 V HN 0.661 nan 8.190 nan 0.000 0.446 107 P HA 0.116 nan 4.420 nan 0.000 0.271 107 P C 0.195 177.239 177.300 -0.427 0.000 1.238 107 P CA -0.209 62.246 63.100 -1.074 0.000 0.794 107 P CB 0.510 31.829 31.700 -0.634 0.000 0.959 108 R N 1.792 122.125 120.500 -0.278 0.000 2.638 108 R HA -0.028 4.312 4.340 0.000 0.000 0.268 108 R C 0.489 176.756 176.300 -0.054 0.000 1.006 108 R CA 0.456 56.525 56.100 -0.052 0.000 1.088 108 R CB -0.667 29.637 30.300 0.007 0.000 0.950 108 R HN 0.498 nan 8.270 nan 0.000 0.419 109 N N -0.952 117.746 118.700 -0.003 0.000 2.741 109 N HA -0.154 4.586 4.740 0.000 0.000 0.250 109 N C -1.317 174.172 175.510 -0.035 0.000 1.115 109 N CA 0.894 53.930 53.050 -0.023 0.000 0.724 109 N CB -1.083 37.382 38.487 -0.037 0.000 1.090 109 N HN 0.226 nan 8.380 nan 0.000 0.558 110 V N 0.837 120.727 119.914 -0.039 0.000 2.398 110 V HA 0.303 4.423 4.120 0.000 0.000 0.286 110 V C 0.779 176.870 176.094 -0.006 0.000 1.026 110 V CA -0.509 61.762 62.300 -0.048 0.000 0.868 110 V CB 1.986 33.747 31.823 -0.104 0.000 0.982 110 V HN 0.121 nan 8.190 nan 0.000 0.443 111 T N 6.180 120.670 114.554 -0.108 0.000 2.901 111 T HA 0.374 4.724 4.350 0.000 0.000 0.301 111 T C -0.263 174.209 174.700 -0.380 0.000 1.012 111 T CA 0.118 62.022 62.100 -0.328 0.000 1.135 111 T CB -0.198 68.368 68.868 -0.504 0.000 0.936 111 T HN 0.919 nan 8.240 nan 0.000 0.539 112 H N -0.149 118.546 119.070 -0.626 0.000 3.037 112 H HA 0.771 5.327 4.556 0.000 0.000 0.355 112 H C -0.870 174.258 175.328 -0.334 0.000 1.263 112 H CA -0.897 54.906 56.048 -0.408 0.000 1.129 112 H CB 1.696 31.340 29.762 -0.197 0.000 1.861 112 H HN 0.617 nan 8.280 nan 0.000 0.546 113 T N 0.262 114.836 114.554 0.034 0.000 2.739 113 T HA 0.592 4.942 4.350 0.000 0.000 0.303 113 T C -1.873 173.096 174.700 0.447 0.000 1.389 113 T CA -0.579 61.584 62.100 0.105 0.000 1.001 113 T CB 1.362 70.187 68.868 -0.071 0.000 1.436 113 T HN 0.625 nan 8.240 nan 0.000 0.500 114 F N 0.130 120.295 119.950 0.359 0.000 2.643 114 F HA 0.852 5.379 4.527 0.000 0.000 0.314 114 F C -0.997 175.081 175.800 0.464 0.000 1.096 114 F CA -1.049 57.225 58.000 0.457 0.000 0.953 114 F CB 1.905 41.075 39.000 0.283 0.000 1.345 114 F HN 0.704 nan 8.300 nan 0.000 0.468 115 Q N 2.220 122.432 119.800 0.688 0.000 2.263 115 Q HA 0.470 4.810 4.340 0.000 0.000 0.266 115 Q C -1.774 174.484 176.000 0.431 0.000 1.002 115 Q CA -0.825 55.236 55.803 0.429 0.000 0.790 115 Q CB 1.944 30.947 28.738 0.442 0.000 1.272 115 Q HN 0.721 nan 8.270 nan 0.000 0.435 116 I N 3.871 124.633 120.570 0.320 0.000 2.533 116 I HA -0.021 4.149 4.170 0.000 0.000 0.284 116 I C 0.965 177.176 176.117 0.156 0.000 1.109 116 I CA 0.773 62.232 61.300 0.264 0.000 1.412 116 I CB 1.101 39.195 38.000 0.156 0.000 1.396 116 I HN 0.914 nan 8.210 nan 0.000 0.543 117 Q N 4.193 124.134 119.800 0.235 0.000 2.274 117 Q HA 0.049 4.389 4.340 0.000 0.000 0.198 117 Q C -0.104 176.102 176.000 0.344 0.000 0.955 117 Q CA 0.406 56.377 55.803 0.279 0.000 0.859 117 Q CB 0.636 29.496 28.738 0.203 0.000 0.956 117 Q HN 0.591 nan 8.270 nan 0.000 0.516 118 D N 0.086 120.630 120.400 0.238 0.000 2.229 118 D HA 0.163 4.803 4.640 0.000 0.000 0.249 118 D C -1.933 174.489 176.300 0.203 0.000 1.027 118 D CA -2.004 52.114 54.000 0.196 0.000 0.923 118 D CB 1.613 42.503 40.800 0.151 0.000 1.174 118 D HN -0.006 nan 8.370 nan 0.000 0.443 119 P HA -0.112 nan 4.420 nan 0.000 0.216 119 P C 0.116 177.582 177.300 0.277 0.000 1.150 119 P CA 1.198 64.427 63.100 0.214 0.000 0.837 119 P CB 0.323 32.127 31.700 0.173 0.000 0.786 120 D N -0.862 119.678 120.400 0.233 0.000 2.736 120 D HA 0.105 4.745 4.640 0.000 0.000 0.293 120 D C -0.683 175.763 176.300 0.244 0.000 1.241 120 D CA -0.166 53.989 54.000 0.258 0.000 0.965 120 D CB -0.707 40.195 40.800 0.171 0.000 0.992 120 D HN -0.126 nan 8.370 nan 0.000 0.510 121 T N 1.178 115.882 114.554 0.250 0.000 2.837 121 T HA 0.346 4.696 4.350 0.000 0.000 0.285 121 T C -0.272 174.554 174.700 0.210 0.000 0.984 121 T CA -0.523 61.714 62.100 0.227 0.000 1.049 121 T CB 1.651 70.653 68.868 0.223 0.000 0.947 121 T HN 0.203 nan 8.240 nan 0.000 0.472 122 E N 3.370 123.705 120.200 0.225 0.000 2.218 122 E HA 0.457 4.807 4.350 0.000 0.000 0.263 122 E C -1.031 175.670 176.600 0.169 0.000 0.879 122 E CA -0.685 55.826 56.400 0.185 0.000 0.762 122 E CB 0.914 30.770 29.700 0.260 0.000 1.166 122 E HN 0.542 nan 8.360 nan 0.000 0.415 123 M N 2.567 122.158 119.600 -0.014 0.000 2.238 123 M HA 0.353 4.833 4.480 0.000 0.000 0.350 123 M C -0.538 175.755 176.300 -0.010 0.000 1.138 123 M CA -0.599 54.653 55.300 -0.080 0.000 1.040 123 M CB 1.915 34.175 32.600 -0.567 0.000 1.639 123 M HN 0.294 nan 8.290 nan 0.000 0.451 124 T N 2.090 116.733 114.554 0.148 0.000 2.767 124 T HA 0.574 4.924 4.350 0.000 0.000 0.284 124 T C 0.204 174.934 174.700 0.050 0.000 0.973 124 T CA -0.640 61.532 62.100 0.120 0.000 0.996 124 T CB 1.206 70.202 68.868 0.214 0.000 0.927 124 T HN 0.839 nan 8.240 nan 0.000 0.456 125 G N 1.727 110.489 108.800 -0.064 0.000 2.372 125 G HA2 0.576 4.536 3.960 0.000 0.000 0.323 125 G HA3 0.576 4.536 3.960 0.000 0.000 0.323 125 G C -0.921 173.942 174.900 -0.062 0.000 1.152 125 G CA -0.449 44.557 45.100 -0.156 0.000 0.906 125 G HN 0.651 nan 8.290 nan 0.000 0.460 126 V N 3.701 123.578 119.914 -0.063 0.000 2.409 126 V HA 0.475 4.595 4.120 0.000 0.000 0.291 126 V C -0.206 175.834 176.094 -0.090 0.000 1.020 126 V CA -0.498 61.766 62.300 -0.060 0.000 0.848 126 V CB 1.122 32.892 31.823 -0.089 0.000 0.990 126 V HN 0.623 nan 8.190 nan 0.000 0.430 127 I N 5.053 125.589 120.570 -0.057 0.000 2.465 127 I HA 0.638 4.808 4.170 0.000 0.000 0.291 127 I C -0.812 175.282 176.117 -0.037 0.000 1.014 127 I CA -0.870 60.388 61.300 -0.070 0.000 1.093 127 I CB 2.316 40.273 38.000 -0.071 0.000 1.267 127 I HN 0.266 nan 8.210 nan 0.000 0.431 128 V N 7.101 126.965 119.914 -0.084 0.000 2.588 128 V HA 0.470 4.590 4.120 0.000 0.000 0.304 128 V C -2.139 173.984 176.094 0.048 0.000 1.042 128 V CA -1.509 60.718 62.300 -0.122 0.000 0.877 128 V CB 2.023 33.449 31.823 -0.662 0.000 0.996 128 V HN 0.570 nan 8.190 nan 0.000 0.425 129 P HA 0.261 nan 4.420 nan 0.000 0.289 129 P C 0.152 177.586 177.300 0.223 0.000 1.299 129 P CA -0.057 63.112 63.100 0.114 0.000 0.766 129 P CB 0.904 32.658 31.700 0.089 0.000 1.226 130 G N -2.550 106.352 108.800 0.171 0.000 2.599 130 G HA2 0.406 4.366 3.960 0.000 0.000 0.264 130 G HA3 0.406 4.366 3.960 0.000 0.000 0.264 130 G C 0.711 175.778 174.900 0.279 0.000 1.200 130 G CA -0.035 45.155 45.100 0.151 0.000 0.896 130 G HN 0.818 nan 8.290 nan 0.000 0.536 131 G N -0.887 108.026 108.800 0.188 0.000 2.201 131 G HA2 -0.268 3.692 3.960 0.000 0.000 0.212 131 G HA3 -0.268 3.692 3.960 0.000 0.000 0.212 131 G C 1.028 175.959 174.900 0.052 0.000 0.994 131 G CA 0.782 45.997 45.100 0.192 0.000 0.644 131 G HN 0.887 nan 8.290 nan 0.000 0.508 132 F N 2.679 122.553 119.950 -0.126 0.000 2.293 132 F HA 0.022 4.549 4.527 0.000 0.000 0.300 132 F C 2.572 178.201 175.800 -0.286 0.000 1.086 132 F CA 1.960 59.750 58.000 -0.351 0.000 1.375 132 F CB 0.188 38.838 39.000 -0.584 0.000 1.045 132 F HN 0.353 nan 8.300 nan 0.000 0.516 133 E N -0.236 119.812 120.200 -0.253 0.000 2.331 133 E HA -0.261 4.089 4.350 0.000 0.000 0.199 133 E C 1.292 177.277 176.600 -1.026 0.000 1.008 133 E CA 1.421 57.495 56.400 -0.543 0.000 0.843 133 E CB -0.931 28.263 29.700 -0.843 0.000 0.761 133 E HN 0.384 nan 8.360 nan 0.000 0.507 134 D N 1.443 121.395 120.400 -0.748 0.000 2.203 134 D HA -0.174 4.466 4.640 0.000 0.000 0.199 134 D C 1.918 177.918 176.300 -0.500 0.000 0.997 134 D CA 0.780 54.495 54.000 -0.475 0.000 0.863 134 D CB -0.316 40.437 40.800 -0.078 0.000 0.928 134 D HN 0.207 nan 8.370 nan 0.000 0.458 135 L N -0.147 120.586 121.223 -0.817 0.000 2.046 135 L HA -0.176 4.164 4.340 0.000 0.000 0.208 135 L C 1.856 178.159 176.870 -0.945 0.000 1.077 135 L CA 1.644 55.784 54.840 -1.166 0.000 0.747 135 L CB -0.830 40.285 42.059 -1.573 0.000 0.896 135 L HN -0.050 nan 8.230 nan 0.000 0.432 136 F N -0.869 118.720 119.950 -0.603 0.000 2.206 136 F HA -0.149 4.378 4.527 0.000 0.000 0.298 136 F C 2.430 178.095 175.800 -0.226 0.000 1.090 136 F CA 0.782 58.528 58.000 -0.424 0.000 1.323 136 F CB -1.038 37.755 39.000 -0.344 0.000 1.028 136 F HN 0.040 nan 8.300 nan 0.000 0.492 137 Y N -0.956 119.251 120.300 -0.155 0.000 2.097 137 Y HA -0.305 4.245 4.550 0.000 0.000 0.282 137 Y C 2.478 178.337 175.900 -0.068 0.000 1.152 137 Y CA 0.993 59.032 58.100 -0.101 0.000 1.136 137 Y CB -1.736 36.655 38.460 -0.116 0.000 0.975 137 Y HN 0.093 nan 8.280 nan 0.000 0.498 138 Y N 0.167 120.379 120.300 -0.146 0.000 2.097 138 Y HA -0.221 4.329 4.550 0.000 0.000 0.282 138 Y C 2.230 177.989 175.900 -0.234 0.000 1.152 138 Y CA 1.684 59.639 58.100 -0.242 0.000 1.136 138 Y CB -0.610 37.486 38.460 -0.606 0.000 0.975 138 Y HN 0.031 nan 8.280 nan 0.000 0.498 139 L N -0.735 120.351 121.223 -0.229 0.000 2.341 139 L HA 0.127 4.467 4.340 0.000 0.000 0.214 139 L C 1.491 178.283 176.870 -0.129 0.000 1.115 139 L CA 0.250 54.942 54.840 -0.247 0.000 0.820 139 L CB -0.884 41.029 42.059 -0.243 0.000 0.944 139 L HN 0.222 nan 8.230 nan 0.000 0.452 140 G N -0.381 108.390 108.800 -0.048 0.000 2.580 140 G HA2 0.366 4.326 3.960 0.000 0.000 0.278 140 G HA3 0.366 4.326 3.960 0.000 0.000 0.278 140 G C -0.616 174.297 174.900 0.022 0.000 1.212 140 G CA -0.142 44.979 45.100 0.034 0.000 0.939 140 G HN -0.068 nan 8.290 nan 0.000 0.513 141 T N 0.411 114.994 114.554 0.050 0.000 2.779 141 T HA 0.313 4.663 4.350 0.000 0.000 0.280 141 T C 0.369 175.108 174.700 0.064 0.000 0.987 141 T CA -0.529 61.593 62.100 0.035 0.000 0.966 141 T CB 0.811 69.694 68.868 0.026 0.000 0.933 141 T HN 0.782 nan 8.240 nan 0.000 0.442 142 N N 1.619 120.351 118.700 0.053 0.000 2.293 142 N HA 0.263 5.003 4.740 0.000 0.000 0.253 142 N C -0.535 175.023 175.510 0.082 0.000 1.248 142 N CA -0.437 52.656 53.050 0.072 0.000 0.845 142 N CB 0.429 38.944 38.487 0.047 0.000 1.073 142 N HN 0.659 nan 8.380 nan 0.000 0.464 143 A N 1.970 124.858 122.820 0.113 0.000 2.335 143 A HA 0.432 4.752 4.320 0.000 0.000 0.304 143 A C 0.834 178.535 177.584 0.195 0.000 1.118 143 A CA -0.829 51.271 52.037 0.105 0.000 0.757 143 A CB 1.292 20.334 19.000 0.069 0.000 1.188 143 A HN 0.783 nan 8.150 nan 0.000 0.460 144 T N 0.664 115.286 114.554 0.113 0.000 2.770 144 T HA -0.028 4.322 4.350 0.000 0.000 0.263 144 T C 0.532 175.263 174.700 0.052 0.000 1.039 144 T CA 1.670 63.809 62.100 0.064 0.000 1.142 144 T CB -0.320 68.543 68.868 -0.009 0.000 0.868 144 T HN 0.940 nan 8.240 nan 0.000 0.435 145 D N 0.906 121.314 120.400 0.013 0.000 2.802 145 D HA -0.144 4.496 4.640 0.000 0.000 0.229 145 D C 0.853 177.070 176.300 -0.140 0.000 1.203 145 D CA 0.632 54.608 54.000 -0.040 0.000 0.712 145 D CB -1.211 39.574 40.800 -0.026 0.000 0.973 145 D HN 0.285 nan 8.370 nan 0.000 0.407 146 T N -0.362 114.132 114.554 -0.100 0.000 2.699 146 T HA -0.212 4.138 4.350 0.000 0.000 0.268 146 T C 1.868 176.519 174.700 -0.082 0.000 1.036 146 T CA 2.294 64.329 62.100 -0.108 0.000 1.147 146 T CB -0.295 68.548 68.868 -0.042 0.000 0.862 146 T HN 0.608 nan 8.240 nan 0.000 0.446 147 T N -1.517 113.021 114.554 -0.027 0.000 3.148 147 T HA 0.029 4.379 4.350 0.000 0.000 0.253 147 T C 0.491 175.291 174.700 0.168 0.000 1.134 147 T CA 0.439 62.582 62.100 0.071 0.000 1.051 147 T CB -0.559 68.322 68.868 0.021 0.000 0.959 147 T HN 0.588 nan 8.240 nan 0.000 0.525 148 H N 0.177 119.249 119.070 0.002 0.000 2.861 148 H HA -0.130 4.426 4.556 0.000 0.000 0.289 148 H C 0.482 175.741 175.328 -0.115 0.000 1.176 148 H CA 0.869 56.915 56.048 -0.003 0.000 1.146 148 H CB -2.671 27.117 29.762 0.044 0.000 1.330 148 H HN 0.474 nan 8.280 nan 0.000 0.379 149 T N 0.042 114.557 114.554 -0.064 0.000 2.946 149 T HA 0.038 4.388 4.350 0.000 0.000 0.311 149 T C -0.925 173.599 174.700 -0.293 0.000 1.063 149 T CA -0.893 61.086 62.100 -0.202 0.000 1.139 149 T CB 0.751 69.518 68.868 -0.169 0.000 0.994 149 T HN 0.087 nan 8.240 nan 0.000 0.547 150 P HA -0.004 nan 4.420 nan 0.000 0.215 150 P C -0.654 176.574 177.300 -0.121 0.000 1.153 150 P CA 1.294 64.075 63.100 -0.531 0.000 0.853 150 P CB 0.022 31.324 31.700 -0.664 0.000 0.788 151 Y N -3.889 116.340 120.300 -0.118 0.000 2.615 151 Y HA 0.532 5.082 4.550 0.000 0.000 0.341 151 Y C -0.741 175.133 175.900 -0.045 0.000 1.089 151 Y CA -2.581 55.482 58.100 -0.062 0.000 1.049 151 Y CB 0.224 38.661 38.460 -0.039 0.000 1.296 151 Y HN -0.375 nan 8.280 nan 0.000 0.470 152 I N 3.205 123.928 120.570 0.255 0.000 2.436 152 I HA 0.256 4.426 4.170 0.000 0.000 0.289 152 I C -2.318 173.937 176.117 0.229 0.000 1.083 152 I CA -2.289 59.099 61.300 0.146 0.000 1.372 152 I CB -0.152 37.909 38.000 0.102 0.000 1.408 152 I HN 0.481 nan 8.210 nan 0.000 0.516 153 P HA 0.227 nan 4.420 nan 0.000 0.266 153 P C -0.266 177.115 177.300 0.135 0.000 1.195 153 P CA 0.239 63.422 63.100 0.137 0.000 0.768 153 P CB 0.811 32.530 31.700 0.031 0.000 0.838 160 S N 2.339 118.028 115.700 -0.018 0.000 2.603 160 S HA 0.392 4.862 4.470 0.000 0.000 0.268 160 S C 0.525 175.102 174.600 -0.039 0.000 1.317 160 S CA -0.486 57.697 58.200 -0.028 0.000 1.012 160 S CB 0.889 64.075 63.200 -0.024 0.000 0.926 160 S HN 0.700 nan 8.310 nan 0.000 0.539 161 T N 3.242 117.765 114.554 -0.051 0.000 2.934 161 T HA 0.074 4.424 4.350 0.000 0.000 0.306 161 T C 0.548 175.215 174.700 -0.055 0.000 1.042 161 T CA 0.374 62.433 62.100 -0.069 0.000 1.145 161 T CB 0.030 68.849 68.868 -0.081 0.000 0.982 161 T HN 0.564 nan 8.240 nan 0.000 0.544 162 T N 3.289 117.808 114.554 -0.058 0.000 2.913 162 T HA 0.541 4.891 4.350 0.000 0.000 0.297 162 T C 0.917 175.608 174.700 -0.016 0.000 1.029 162 T CA 0.498 62.584 62.100 -0.023 0.000 1.104 162 T CB 0.660 69.528 68.868 0.001 0.000 0.964 162 T HN 1.070 nan 8.240 nan 0.000 0.532 163 G N 3.626 112.430 108.800 0.006 0.000 2.512 163 G HA2 -0.085 3.875 3.960 0.000 0.000 0.210 163 G HA3 -0.085 3.875 3.960 0.000 0.000 0.210 163 G C -2.818 172.060 174.900 -0.037 0.000 1.295 163 G CA -1.027 44.074 45.100 0.002 0.000 0.934 163 G HN 0.722 nan 8.290 nan 0.000 0.554 164 P HA 0.321 nan 4.420 nan 0.000 0.268 164 P C -0.109 177.157 177.300 -0.057 0.000 1.204 164 P CA 0.505 63.562 63.100 -0.071 0.000 0.768 164 P CB 0.373 32.017 31.700 -0.094 0.000 0.842 165 D N 0.804 121.175 120.400 -0.049 0.000 2.369 165 D HA -0.054 4.586 4.640 0.000 0.000 0.241 165 D C 1.251 177.528 176.300 -0.038 0.000 1.271 165 D CA -0.255 53.720 54.000 -0.041 0.000 0.942 165 D CB -0.204 40.575 40.800 -0.035 0.000 1.129 165 D HN 0.287 nan 8.370 nan 0.000 0.476 166 S N -0.459 115.222 115.700 -0.031 0.000 2.382 166 S HA -0.195 4.275 4.470 0.000 0.000 0.228 166 S C 1.918 176.507 174.600 -0.019 0.000 1.027 166 S CA 1.154 59.339 58.200 -0.024 0.000 0.991 166 S CB -0.815 62.373 63.200 -0.019 0.000 0.823 166 S HN 0.435 nan 8.310 nan 0.000 0.469 167 S N 1.624 117.312 115.700 -0.019 0.000 2.359 167 S HA -0.095 4.375 4.470 0.000 0.000 0.224 167 S C 2.093 176.683 174.600 -0.017 0.000 1.035 167 S CA 1.845 60.036 58.200 -0.015 0.000 1.018 167 S CB -0.939 62.252 63.200 -0.016 0.000 0.876 167 S HN 0.742 nan 8.310 nan 0.000 0.448 168 T N 1.824 116.362 114.554 -0.027 0.000 2.812 168 T HA 0.148 4.498 4.350 0.000 0.000 0.264 168 T C 1.720 176.399 174.700 -0.035 0.000 1.042 168 T CA 0.645 62.727 62.100 -0.031 0.000 1.140 168 T CB -0.259 68.580 68.868 -0.049 0.000 0.870 168 T HN 0.284 nan 8.240 nan 0.000 0.445 169 I N 1.155 121.697 120.570 -0.047 0.000 2.756 169 I HA -0.085 4.085 4.170 0.000 0.000 0.262 169 I C 1.378 177.470 176.117 -0.041 0.000 1.225 169 I CA 0.725 61.989 61.300 -0.060 0.000 1.472 169 I CB 0.068 38.027 38.000 -0.068 0.000 1.094 169 I HN 0.100 nan 8.210 nan 0.000 0.454 170 S N -0.588 115.100 115.700 -0.021 0.000 2.650 170 S HA 0.017 4.487 4.470 0.000 0.000 0.219 170 S C 1.270 175.862 174.600 -0.014 0.000 0.960 170 S CA 0.538 58.734 58.200 -0.006 0.000 0.925 170 S CB 0.049 63.254 63.200 0.007 0.000 0.775 170 S HN 0.397 nan 8.310 nan 0.000 0.525 171 T N 0.948 115.488 114.554 -0.022 0.000 3.058 171 T HA 0.364 4.714 4.350 0.000 0.000 0.278 171 T C 0.632 175.330 174.700 -0.004 0.000 0.974 171 T CA -0.123 61.974 62.100 -0.006 0.000 0.893 171 T CB 0.145 69.022 68.868 0.015 0.000 1.138 171 T HN 0.227 nan 8.240 nan 0.000 0.529 172 L N 1.113 122.308 121.223 -0.047 0.000 2.872 172 L HA 0.319 4.659 4.340 0.000 0.000 0.245 172 L C 1.895 178.690 176.870 -0.126 0.000 1.211 172 L CA 0.051 54.891 54.840 0.000 0.000 1.013 172 L CB 0.038 42.071 42.059 -0.043 0.000 1.326 172 L HN 0.179 nan 8.230 nan 0.000 0.525 173 Q N -0.175 119.460 119.800 -0.275 0.000 2.181 173 Q HA -0.223 4.117 4.340 0.000 0.000 0.205 173 Q C 2.346 178.176 176.000 -0.283 0.000 0.980 173 Q CA 1.805 57.302 55.803 -0.510 0.000 0.862 173 Q CB -0.039 28.503 28.738 -0.326 0.000 0.905 173 Q HN 0.438 nan 8.270 nan 0.000 0.429 174 S N -0.098 115.452 115.700 -0.250 0.000 2.399 174 S HA -0.100 4.370 4.470 0.000 0.000 0.231 174 S C 1.123 175.418 174.600 -0.508 0.000 1.022 174 S CA 0.842 58.808 58.200 -0.390 0.000 0.983 174 S CB -0.069 62.805 63.200 -0.544 0.000 0.803 174 S HN 0.355 nan 8.310 nan 0.000 0.480 175 F N 1.384 121.172 119.950 -0.269 0.000 2.692 175 F HA 0.314 4.841 4.527 0.000 0.000 0.303 175 F C 0.831 176.566 175.800 -0.108 0.000 1.114 175 F CA 0.103 57.916 58.000 -0.312 0.000 1.361 175 F CB -0.193 38.508 39.000 -0.498 0.000 1.063 175 F HN 0.132 nan 8.300 nan 0.000 0.550 176 D N 0.665 121.140 120.400 0.125 0.000 2.800 176 D HA -0.173 4.467 4.640 0.000 0.000 0.232 176 D C -1.002 175.607 176.300 0.515 0.000 1.137 176 D CA 0.301 54.530 54.000 0.382 0.000 0.718 176 D CB -1.020 40.172 40.800 0.653 0.000 1.084 176 D HN 0.030 nan 8.370 nan 0.000 0.432 177 V N 1.489 121.469 119.914 0.110 0.000 2.487 177 V HA 0.596 4.716 4.120 0.000 0.000 0.298 177 V C -0.333 175.617 176.094 -0.240 0.000 1.028 177 V CA -0.629 61.742 62.300 0.119 0.000 0.860 177 V CB 1.615 33.462 31.823 0.041 0.000 0.991 177 V HN 0.100 nan 8.190 nan 0.000 0.427 178 Y N 2.164 122.519 120.300 0.092 0.000 2.373 178 Y HA 0.698 5.248 4.550 0.000 0.000 0.336 178 Y C 0.486 176.404 175.900 0.030 0.000 0.979 178 Y CA -0.649 57.484 58.100 0.054 0.000 1.080 178 Y CB 1.915 40.405 38.460 0.050 0.000 1.190 178 Y HN 0.759 nan 8.280 nan 0.000 0.446 179 A N 2.685 125.585 122.820 0.134 0.000 2.498 179 A HA 0.386 4.706 4.320 0.000 0.000 0.239 179 A C -0.026 177.604 177.584 0.076 0.000 1.068 179 A CA -0.242 51.843 52.037 0.079 0.000 0.766 179 A CB 0.168 19.197 19.000 0.047 0.000 1.003 179 A HN 0.655 nan 8.150 nan 0.000 0.497 180 E N 3.001 123.224 120.200 0.038 0.000 3.037 180 E HA 0.206 4.556 4.350 0.000 0.000 0.220 180 E C -0.380 176.257 176.600 0.062 0.000 1.142 180 E CA -0.477 55.944 56.400 0.035 0.000 0.888 180 E CB 0.959 30.643 29.700 -0.027 0.000 1.329 180 E HN 0.510 nan 8.360 nan 0.000 0.409 181 L N 1.144 122.398 121.223 0.052 0.000 2.492 181 L HA -0.045 4.295 4.340 0.000 0.000 0.223 181 L C 2.138 179.034 176.870 0.043 0.000 1.132 181 L CA 1.174 56.038 54.840 0.040 0.000 0.850 181 L CB -0.666 41.406 42.059 0.020 0.000 0.966 181 L HN 0.274 nan 8.230 nan 0.000 0.454 182 S N -1.676 114.059 115.700 0.058 0.000 2.522 182 S HA -0.061 4.409 4.470 0.000 0.000 0.227 182 S C 0.828 175.468 174.600 0.067 0.000 0.986 182 S CA -0.345 57.882 58.200 0.045 0.000 0.929 182 S CB -0.694 62.531 63.200 0.042 0.000 0.769 182 S HN 0.166 nan 8.310 nan 0.000 0.529 183 F N 3.424 123.341 119.950 -0.055 0.000 2.543 183 F HA 0.363 4.890 4.527 0.000 0.000 0.375 183 F C -0.065 175.671 175.800 -0.107 0.000 1.075 183 F CA 0.256 58.213 58.000 -0.072 0.000 1.225 183 F CB 0.643 39.594 39.000 -0.081 0.000 1.099 183 F HN -0.057 nan 8.300 nan 0.000 0.561 184 T N 8.343 122.516 114.554 -0.636 0.000 2.821 184 T HA 0.290 4.640 4.350 0.000 0.000 0.307 184 T C -2.544 171.671 174.700 -0.809 0.000 1.034 184 T CA -1.346 60.432 62.100 -0.536 0.000 0.953 184 T CB 0.968 69.646 68.868 -0.315 0.000 0.968 184 T HN 0.312 nan 8.240 nan 0.000 0.462 185 P HA 0.049 nan 4.420 nan 0.000 0.261 185 P C 0.212 177.290 177.300 -0.370 0.000 1.183 185 P CA -0.254 62.343 63.100 -0.838 0.000 0.761 185 P CB 0.378 31.224 31.700 -1.424 0.000 0.785 186 R N 1.280 121.778 120.500 -0.003 0.000 2.641 186 R HA 0.349 4.689 4.340 0.000 0.000 0.269 186 R C 0.070 176.492 176.300 0.203 0.000 1.074 186 R CA -0.252 55.893 56.100 0.074 0.000 1.133 186 R CB -0.360 29.992 30.300 0.087 0.000 1.029 186 R HN 0.433 nan 8.270 nan 0.000 0.488 187 T N -2.426 112.181 114.554 0.087 0.000 3.380 187 T HA 0.084 4.434 4.350 0.000 0.000 0.289 187 T C -0.324 174.408 174.700 0.054 0.000 1.012 187 T CA -0.618 61.539 62.100 0.096 0.000 0.944 187 T CB -0.088 68.806 68.868 0.044 0.000 1.172 187 T HN 0.764 nan 8.240 nan 0.000 0.502 188 D N -0.226 120.197 120.400 0.039 0.000 2.593 188 D HA 0.106 4.746 4.640 0.000 0.000 0.241 188 D C -0.038 176.256 176.300 -0.011 0.000 1.257 188 D CA -0.399 53.606 54.000 0.008 0.000 0.828 188 D CB -0.390 40.407 40.800 -0.004 0.000 1.049 188 D HN 0.161 nan 8.370 nan 0.000 0.490 189 T N 0.358 114.905 114.554 -0.011 0.000 2.908 189 T HA 0.294 4.644 4.350 0.000 0.000 0.301 189 T C 0.213 174.889 174.700 -0.039 0.000 1.019 189 T CA 0.012 62.078 62.100 -0.057 0.000 1.152 189 T CB 1.296 70.120 68.868 -0.073 0.000 0.966 189 T HN 0.015 nan 8.240 nan 0.000 0.540 190 V N 4.021 123.906 119.914 -0.049 0.000 2.808 190 V HA 0.353 4.473 4.120 0.000 0.000 0.308 190 V C -0.031 176.049 176.094 -0.024 0.000 1.099 190 V CA -1.342 60.941 62.300 -0.028 0.000 0.920 190 V CB 1.952 33.762 31.823 -0.022 0.000 1.014 190 V HN 0.936 nan 8.190 nan 0.000 0.425 191 N N 2.986 121.680 118.700 -0.010 0.000 2.710 191 N HA -0.217 4.523 4.740 0.000 0.000 0.249 191 N C 1.147 176.684 175.510 0.046 0.000 1.059 191 N CA 1.775 54.830 53.050 0.008 0.000 0.720 191 N CB -1.066 37.426 38.487 0.010 0.000 0.983 191 N HN 1.774 nan 8.380 nan 0.000 0.544 192 G N -2.394 106.412 108.800 0.009 0.000 2.162 192 G HA2 -0.288 3.672 3.960 0.000 0.000 0.260 192 G HA3 -0.288 3.672 3.960 0.000 0.000 0.260 192 G C 0.108 174.932 174.900 -0.127 0.000 0.976 192 G CA 0.979 46.089 45.100 0.017 0.000 0.655 192 G HN 0.916 nan 8.290 nan 0.000 0.533 193 T N -1.103 113.359 114.554 -0.155 0.000 2.894 193 T HA 0.861 5.211 4.350 0.000 0.000 0.309 193 T C -0.797 173.768 174.700 -0.226 0.000 1.208 193 T CA 0.751 62.672 62.100 -0.299 0.000 1.016 193 T CB 1.551 70.289 68.868 -0.217 0.000 1.192 193 T HN 1.862 nan 8.240 nan 0.000 0.491 194 A N 4.258 126.916 122.820 -0.270 0.000 2.574 194 A HA 0.913 5.234 4.320 0.000 0.000 0.297 194 A C -3.056 174.430 177.584 -0.164 0.000 1.062 194 A CA -1.499 50.442 52.037 -0.161 0.000 0.686 194 A CB 1.615 20.553 19.000 -0.104 0.000 1.285 194 A HN 0.591 nan 8.150 nan 0.000 0.403 195 P HA 0.337 nan 4.420 nan 0.000 0.277 195 P C 0.903 178.165 177.300 -0.064 0.000 1.276 195 P CA 0.487 63.551 63.100 -0.061 0.000 0.788 195 P CB 0.823 32.504 31.700 -0.033 0.000 1.114 196 A N 0.348 123.142 122.820 -0.044 0.000 1.969 196 A HA -0.169 4.151 4.320 0.000 0.000 0.218 196 A C 1.625 179.189 177.584 -0.033 0.000 1.169 196 A CA 1.461 53.476 52.037 -0.038 0.000 0.635 196 A CB -1.555 17.429 19.000 -0.027 0.000 0.810 196 A HN 0.581 nan 8.150 nan 0.000 0.445 197 N N 0.985 119.669 118.700 -0.027 0.000 2.906 197 N HA 0.064 4.804 4.740 0.000 0.000 0.282 197 N C -0.090 175.409 175.510 -0.018 0.000 1.293 197 N CA 0.779 53.818 53.050 -0.018 0.000 1.059 197 N CB -0.460 38.021 38.487 -0.010 0.000 1.388 197 N HN 0.576 nan 8.380 nan 0.000 0.533 198 T N -3.773 110.765 114.554 -0.027 0.000 2.864 198 T HA 0.620 4.971 4.350 0.000 0.000 0.289 198 T C -0.496 174.198 174.700 -0.010 0.000 1.082 198 T CA -0.849 61.239 62.100 -0.021 0.000 1.009 198 T CB 1.447 70.273 68.868 -0.069 0.000 1.234 198 T HN -0.214 nan 8.240 nan 0.000 0.526 199 V N 1.314 121.238 119.914 0.016 0.000 2.444 199 V HA 0.611 4.731 4.120 0.000 0.000 0.294 199 V C -1.267 174.887 176.094 0.099 0.000 1.022 199 V CA -0.685 61.609 62.300 -0.010 0.000 0.850 199 V CB 1.287 33.079 31.823 -0.051 0.000 0.992 199 V HN 0.908 nan 8.190 nan 0.000 0.426 200 W N 6.161 127.299 121.300 -0.270 0.000 2.822 200 W HA 0.342 5.002 4.660 0.000 0.000 0.317 200 W C 0.239 176.610 176.519 -0.248 0.000 1.033 200 W CA -0.388 56.797 57.345 -0.267 0.000 1.252 200 W CB 0.804 30.158 29.460 -0.178 0.000 1.186 200 W HN 0.925 nan 8.180 nan 0.000 0.383 201 H N 1.569 120.077 119.070 -0.936 0.000 3.237 201 H HA -0.182 4.374 4.556 0.000 0.000 0.231 201 H C 1.266 176.121 175.328 -0.788 0.000 1.148 201 H CA 2.048 57.585 56.048 -0.851 0.000 1.155 201 H CB -1.594 27.873 29.762 -0.492 0.000 1.210 201 H HN 0.454 nan 8.280 nan 0.000 0.317 202 T N -2.650 111.375 114.554 -0.882 0.000 3.043 202 T HA 0.543 4.893 4.350 0.000 0.000 0.272 202 T C 0.959 175.193 174.700 -0.776 0.000 0.990 202 T CA 0.510 62.239 62.100 -0.618 0.000 0.897 202 T CB 1.787 70.493 68.868 -0.271 0.000 1.111 202 T HN 0.722 nan 8.240 nan 0.000 0.529 203 G N 0.491 108.489 108.800 -1.338 0.000 2.328 203 G HA2 0.552 4.512 3.960 0.000 0.000 0.295 203 G HA3 0.552 4.512 3.960 0.000 0.000 0.295 203 G C -1.161 173.531 174.900 -0.347 0.000 1.413 203 G CA -0.446 44.294 45.100 -0.600 0.000 0.817 203 G HN 0.541 nan 8.290 nan 0.000 0.546 204 A N -0.348 122.527 122.820 0.092 0.000 2.498 204 A HA 0.581 4.901 4.320 0.000 0.000 0.239 204 A C 0.350 178.003 177.584 0.114 0.000 1.068 204 A CA 0.222 52.384 52.037 0.209 0.000 0.766 204 A CB -0.061 19.043 19.000 0.172 0.000 1.003 204 A HN 0.673 nan 8.150 nan 0.000 0.497 205 N N 0.113 118.924 118.700 0.185 0.000 2.372 205 N HA 0.571 5.311 4.740 0.000 0.000 0.291 205 N C -0.383 175.250 175.510 0.205 0.000 1.024 205 N CA -0.227 52.944 53.050 0.201 0.000 0.873 205 N CB 1.896 40.555 38.487 0.287 0.000 1.206 205 N HN 0.862 nan 8.380 nan 0.000 0.486 206 A N 1.735 124.653 122.820 0.164 0.000 2.282 206 A HA 0.596 4.916 4.320 0.000 0.000 0.319 206 A C -0.402 177.231 177.584 0.081 0.000 1.121 206 A CA -0.511 51.596 52.037 0.116 0.000 0.836 206 A CB 0.399 19.438 19.000 0.065 0.000 1.146 206 A HN 0.529 nan 8.150 nan 0.000 0.494 207 L N 1.017 122.232 121.223 -0.014 0.000 2.464 207 L HA 0.446 4.787 4.340 0.000 0.000 0.264 207 L C 1.212 177.782 176.870 -0.499 0.000 1.199 207 L CA 0.678 55.291 54.840 -0.377 0.000 0.818 207 L CB 0.352 42.270 42.059 -0.235 0.000 1.102 207 L HN 0.817 nan 8.230 nan 0.000 0.473 208 A N 1.261 123.480 122.820 -1.000 0.000 2.466 208 A HA 0.212 4.532 4.320 0.000 0.000 0.238 208 A C 1.238 178.702 177.584 -0.200 0.000 1.074 208 A CA 0.129 51.937 52.037 -0.382 0.000 0.774 208 A CB 0.019 18.899 19.000 -0.198 0.000 1.015 208 A HN 0.807 nan 8.150 nan 0.000 0.498 209 S N -0.365 115.288 115.700 -0.078 0.000 2.474 209 S HA 0.047 4.517 4.470 0.000 0.000 0.235 209 S C 0.906 175.497 174.600 -0.015 0.000 0.997 209 S CA 1.485 59.665 58.200 -0.034 0.000 0.949 209 S CB -0.188 63.008 63.200 -0.006 0.000 0.766 209 S HN 0.969 nan 8.310 nan 0.000 0.517 210 T N -0.483 114.068 114.554 -0.005 0.000 2.762 210 T HA 0.616 4.966 4.350 0.000 0.000 0.301 210 T C -1.499 173.233 174.700 0.053 0.000 1.299 210 T CA -0.295 61.819 62.100 0.023 0.000 1.005 210 T CB 1.203 70.087 68.868 0.026 0.000 1.377 210 T HN 0.091 nan 8.240 nan 0.000 0.504 211 A N -0.184 122.678 122.820 0.071 0.000 2.351 211 A HA 0.610 4.930 4.320 0.000 0.000 0.257 211 A C 1.467 179.089 177.584 0.063 0.000 1.087 211 A CA 0.727 52.826 52.037 0.102 0.000 0.798 211 A CB -0.701 18.366 19.000 0.111 0.000 1.033 211 A HN 2.106 nan 8.150 nan 0.000 0.488 212 G N 0.454 109.273 108.800 0.031 0.000 2.213 212 G HA2 -0.152 3.808 3.960 0.000 0.000 0.226 212 G HA3 -0.152 3.808 3.960 0.000 0.000 0.226 212 G C -0.219 174.674 174.900 -0.011 0.000 0.992 212 G CA 0.287 45.376 45.100 -0.017 0.000 0.632 212 G HN 0.787 nan 8.290 nan 0.000 0.511 213 D N 2.328 122.757 120.400 0.047 0.000 2.168 213 D HA 0.501 5.141 4.640 0.000 0.000 0.246 213 D C -2.084 174.282 176.300 0.110 0.000 1.050 213 D CA -1.141 52.901 54.000 0.071 0.000 0.857 213 D CB 2.243 43.101 40.800 0.096 0.000 1.169 213 D HN 0.195 nan 8.370 nan 0.000 0.453 214 P HA 0.155 nan 4.420 nan 0.000 0.274 214 P C -1.021 176.245 177.300 -0.056 0.000 1.237 214 P CA -0.116 62.889 63.100 -0.159 0.000 0.793 214 P CB 0.536 32.114 31.700 -0.204 0.000 0.977 215 Y N -1.548 118.467 120.300 -0.475 0.000 2.656 215 Y HA 0.722 5.272 4.550 0.000 0.000 0.334 215 Y C -1.803 173.689 175.900 -0.680 0.000 1.179 215 Y CA -1.551 56.342 58.100 -0.344 0.000 1.050 215 Y CB 0.632 39.086 38.460 -0.011 0.000 1.308 215 Y HN 0.108 nan 8.280 nan 0.000 0.456 216 F N 1.632 121.649 119.950 0.111 0.000 2.565 216 F HA 0.759 5.286 4.527 0.000 0.000 0.313 216 F C -0.813 175.216 175.800 0.382 0.000 1.091 216 F CA -1.237 56.779 58.000 0.027 0.000 0.915 216 F CB 2.195 41.018 39.000 -0.294 0.000 1.208 216 F HN 0.393 nan 8.300 nan 0.000 0.453 217 I N 2.372 123.302 120.570 0.600 0.000 2.439 217 I HA 0.588 4.758 4.170 0.000 0.000 0.285 217 I C -0.304 176.031 176.117 0.363 0.000 1.021 217 I CA -0.806 60.809 61.300 0.524 0.000 1.091 217 I CB 1.668 39.969 38.000 0.502 0.000 1.242 217 I HN 0.771 nan 8.210 nan 0.000 0.439 218 A N 4.729 127.546 122.820 -0.006 0.000 2.322 218 A HA 0.329 4.649 4.320 0.000 0.000 0.269 218 A C 0.126 177.690 177.584 -0.034 0.000 1.094 218 A CA -0.377 51.303 52.037 -0.595 0.000 0.807 218 A CB 0.328 18.361 19.000 -1.613 0.000 1.047 218 A HN 0.731 nan 8.150 nan 0.000 0.487 219 N N 0.464 119.161 118.700 -0.005 0.000 2.414 219 N HA 0.289 5.029 4.740 0.000 0.000 0.268 219 N C 1.164 176.708 175.510 0.056 0.000 1.286 219 N CA 1.823 54.957 53.050 0.140 0.000 0.896 219 N CB 0.076 38.650 38.487 0.144 0.000 1.093 219 N HN 1.385 nan 8.380 nan 0.000 0.480 220 G N 2.792 111.631 108.800 0.065 0.000 2.195 220 G HA2 -0.270 3.690 3.960 0.000 0.000 0.246 220 G HA3 -0.270 3.690 3.960 0.000 0.000 0.246 220 G C 0.591 175.380 174.900 -0.184 0.000 0.984 220 G CA 0.262 45.291 45.100 -0.118 0.000 0.633 220 G HN 0.641 nan 8.290 nan 0.000 0.525 221 W N 1.206 122.504 121.300 -0.003 0.000 3.220 221 W HA 0.538 5.198 4.660 -0.000 0.000 0.328 221 W C 1.678 178.224 176.519 0.045 0.000 1.205 221 W CA 0.063 57.392 57.345 -0.026 0.000 1.773 221 W CB 0.515 29.903 29.460 -0.120 0.000 1.086 221 W HN 0.497 nan 8.180 nan 0.000 0.622 222 G N 1.176 110.161 108.800 0.307 0.000 2.557 222 G HA2 0.425 4.385 3.960 0.000 0.000 0.292 222 G HA3 0.425 4.385 3.960 0.000 0.000 0.292 222 G C -2.395 172.617 174.900 0.187 0.000 1.237 222 G CA -1.124 44.149 45.100 0.289 0.000 0.978 222 G HN -0.342 nan 8.290 nan 0.000 0.498 223 P HA 0.295 nan 4.420 nan 0.000 0.272 223 P C -0.874 176.446 177.300 0.033 0.000 1.223 223 P CA -0.014 63.117 63.100 0.051 0.000 0.784 223 P CB 1.092 32.852 31.700 0.100 0.000 0.923 224 K N 0.994 121.292 120.400 -0.170 0.000 2.508 224 K HA 0.571 4.891 4.320 0.000 0.000 0.260 224 K C -1.255 175.117 176.600 -0.380 0.000 0.949 224 K CA -0.550 55.707 56.287 -0.051 0.000 0.834 224 K CB 1.882 34.435 32.500 0.089 0.000 1.365 224 K HN 0.347 nan 8.250 nan 0.000 0.437 225 Y N 0.806 121.199 120.300 0.155 0.000 2.406 225 Y HA 0.390 4.940 4.550 0.000 0.000 0.340 225 Y C -0.904 175.039 175.900 0.072 0.000 0.975 225 Y CA -1.005 57.175 58.100 0.133 0.000 1.056 225 Y CB 1.490 39.985 38.460 0.059 0.000 1.210 225 Y HN 0.319 nan 8.280 nan 0.000 0.448 226 L N 4.707 125.984 121.223 0.089 0.000 2.265 226 L HA 0.439 4.779 4.340 0.000 0.000 0.288 226 L C -0.475 176.365 176.870 -0.051 0.000 1.058 226 L CA -0.151 54.570 54.840 -0.199 0.000 0.809 226 L CB 0.421 42.015 42.059 -0.776 0.000 1.179 226 L HN 0.687 nan 8.230 nan 0.000 0.429 227 N N 2.584 121.279 118.700 -0.009 0.000 2.400 227 N HA 0.250 4.990 4.740 0.000 0.000 0.288 227 N C -0.506 175.002 175.510 -0.003 0.000 1.024 227 N CA -0.200 52.854 53.050 0.006 0.000 0.894 227 N CB 1.717 40.231 38.487 0.045 0.000 1.173 227 N HN 0.660 nan 8.380 nan 0.000 0.487 228 S N 2.323 117.984 115.700 -0.065 0.000 2.593 228 S HA 0.017 4.487 4.470 0.000 0.000 0.236 228 S C 1.181 175.598 174.600 -0.304 0.000 0.991 228 S CA -0.317 57.804 58.200 -0.132 0.000 0.963 228 S CB 0.493 63.678 63.200 -0.024 0.000 0.865 228 S HN 0.598 nan 8.310 nan 0.000 0.488 229 Q N 1.056 120.603 119.800 -0.422 0.000 2.187 229 Q HA 0.080 4.420 4.340 0.000 0.000 0.199 229 Q C -0.494 174.992 176.000 -0.857 0.000 0.957 229 Q CA 1.303 56.643 55.803 -0.772 0.000 0.857 229 Q CB 0.026 28.042 28.738 -1.203 0.000 0.929 229 Q HN 0.623 nan 8.270 nan 0.000 0.453 230 Y N -0.900 119.306 120.300 -0.157 0.000 2.517 230 Y HA 0.588 5.138 4.550 0.000 0.000 0.330 230 Y C 0.577 176.332 175.900 -0.241 0.000 0.917 230 Y CA -0.379 57.603 58.100 -0.197 0.000 1.131 230 Y CB 0.669 39.043 38.460 -0.143 0.000 1.175 230 Y HN 0.155 nan 8.280 nan 0.000 0.620 231 G N -0.121 108.523 108.800 -0.260 0.000 2.632 231 G HA2 -0.256 3.704 3.960 0.000 0.000 0.224 231 G HA3 -0.256 3.704 3.960 0.000 0.000 0.224 231 G C -1.338 173.394 174.900 -0.280 0.000 1.341 231 G CA -0.997 43.926 45.100 -0.296 0.000 0.880 231 G HN 0.145 nan 8.290 nan 0.000 0.566 232 Y N 1.296 121.537 120.300 -0.098 0.000 2.360 232 Y HA 0.672 5.221 4.550 -0.000 0.000 0.337 232 Y C 0.897 176.659 175.900 -0.230 0.000 1.039 232 Y CA -0.328 57.629 58.100 -0.239 0.000 1.109 232 Y CB 1.931 40.113 38.460 -0.463 0.000 1.201 232 Y HN 0.591 nan 8.280 nan 0.000 0.458 233 Q N 3.443 123.280 119.800 0.062 0.000 2.331 233 Q HA 0.599 4.939 4.340 0.000 0.000 0.272 233 Q C -1.447 174.576 176.000 0.040 0.000 1.062 233 Q CA -0.680 55.145 55.803 0.037 0.000 0.806 233 Q CB 3.015 31.781 28.738 0.047 0.000 1.312 233 Q HN 0.613 nan 8.270 nan 0.000 0.431 234 I N 2.343 122.951 120.570 0.062 0.000 2.382 234 I HA 0.334 4.504 4.170 0.000 0.000 0.286 234 I C -0.575 175.576 176.117 0.057 0.000 1.002 234 I CA -0.945 60.411 61.300 0.094 0.000 1.135 234 I CB 1.672 39.794 38.000 0.204 0.000 1.288 234 I HN 0.249 nan 8.210 nan 0.000 0.448 235 V N 5.679 125.637 119.914 0.074 0.000 2.407 235 V HA 0.523 4.644 4.120 0.000 0.000 0.278 235 V C 0.505 176.647 176.094 0.080 0.000 1.037 235 V CA -0.501 61.805 62.300 0.010 0.000 0.900 235 V CB 1.426 33.232 31.823 -0.028 0.000 0.983 235 V HN 0.817 nan 8.190 nan 0.000 0.459 236 A N 7.526 130.314 122.820 -0.053 0.000 2.394 236 A HA 0.731 5.051 4.320 0.000 0.000 0.333 236 A C -2.656 174.802 177.584 -0.210 0.000 1.397 236 A CA -1.700 50.313 52.037 -0.040 0.000 0.884 236 A CB 0.393 19.365 19.000 -0.047 0.000 1.147 236 A HN 0.630 nan 8.150 nan 0.000 0.505 237 P HA 0.168 nan 4.420 nan 0.000 0.268 237 P C -0.049 177.304 177.300 0.088 0.000 1.204 237 P CA 0.181 63.252 63.100 -0.048 0.000 0.768 237 P CB 0.329 32.072 31.700 0.071 0.000 0.842 238 F N 1.309 121.211 119.950 -0.080 0.000 2.553 238 F HA 0.173 4.700 4.527 0.000 0.000 0.282 238 F C 0.733 176.571 175.800 0.063 0.000 1.089 238 F CA 0.305 58.207 58.000 -0.164 0.000 1.411 238 F CB -0.000 38.489 39.000 -0.851 0.000 1.125 238 F HN -0.015 nan 8.300 nan 0.000 0.610 239 V N 0.845 120.836 119.914 0.129 0.000 2.577 239 V HA 0.508 4.628 4.120 0.000 0.000 0.303 239 V C -0.029 175.990 176.094 -0.124 0.000 1.042 239 V CA -0.620 61.684 62.300 0.007 0.000 0.872 239 V CB 1.674 33.325 31.823 -0.288 0.000 0.998 239 V HN 0.270 nan 8.190 nan 0.000 0.423 240 T N 1.376 115.879 114.554 -0.085 0.000 2.807 240 T HA 0.717 5.067 4.350 0.000 0.000 0.277 240 T C 1.301 175.932 174.700 -0.115 0.000 1.006 240 T CA 0.075 62.111 62.100 -0.107 0.000 1.006 240 T CB 1.886 70.721 68.868 -0.055 0.000 1.274 240 T HN 0.735 nan 8.240 nan 0.000 0.569 241 A N 0.405 123.177 122.820 -0.080 0.000 1.978 241 A HA -0.009 4.311 4.320 0.000 0.000 0.220 241 A C 2.343 179.920 177.584 -0.010 0.000 1.170 241 A CA 2.464 54.473 52.037 -0.046 0.000 0.636 241 A CB -1.921 17.065 19.000 -0.022 0.000 0.810 241 A HN 0.906 nan 8.150 nan 0.000 0.448 242 T N -0.185 114.367 114.554 -0.004 0.000 2.684 242 T HA -0.180 4.170 4.350 0.000 0.000 0.267 242 T C 2.070 176.800 174.700 0.050 0.000 1.036 242 T CA 2.061 64.172 62.100 0.017 0.000 1.148 242 T CB -0.219 68.652 68.868 0.005 0.000 0.863 242 T HN 0.637 nan 8.240 nan 0.000 0.436 243 Q N 0.422 120.263 119.800 0.069 0.000 2.204 243 Q HA 0.386 4.726 4.340 0.000 0.000 0.198 243 Q C 2.489 178.643 176.000 0.258 0.000 0.946 243 Q CA 1.047 56.965 55.803 0.192 0.000 0.859 243 Q CB -0.451 28.474 28.738 0.312 0.000 0.946 243 Q HN 0.494 nan 8.270 nan 0.000 0.474 244 A N 0.071 122.929 122.820 0.063 0.000 1.898 244 A HA -0.200 4.120 4.320 0.000 0.000 0.216 244 A C 0.912 178.591 177.584 0.158 0.000 1.181 244 A CA 1.043 53.103 52.037 0.040 0.000 0.620 244 A CB -0.118 18.698 19.000 -0.306 0.000 0.819 244 A HN 0.282 nan 8.150 nan 0.000 0.442 245 Q N -0.665 119.193 119.800 0.096 0.000 1.932 245 Q HA -0.286 4.054 4.340 0.000 0.000 0.407 245 Q C 0.964 177.029 176.000 0.109 0.000 0.787 245 Q CA 1.932 57.791 55.803 0.094 0.000 0.852 245 Q CB -1.544 27.253 28.738 0.098 0.000 3.472 245 Q HN 0.886 nan 8.270 nan 0.000 0.793 246 D N 0.330 120.799 120.400 0.114 0.000 2.348 246 D HA -0.088 4.552 4.640 0.000 0.000 0.216 246 D C 1.462 177.848 176.300 0.142 0.000 0.970 246 D CA 1.827 55.893 54.000 0.109 0.000 0.889 246 D CB -0.448 40.402 40.800 0.084 0.000 0.912 246 D HN 0.653 nan 8.370 nan 0.000 0.524 247 T N -1.785 112.893 114.554 0.208 0.000 2.962 247 T HA -0.212 4.138 4.350 0.000 0.000 0.270 247 T C 0.968 175.868 174.700 0.333 0.000 1.088 247 T CA 0.706 62.972 62.100 0.277 0.000 1.127 247 T CB -0.677 68.437 68.868 0.410 0.000 0.883 247 T HN 0.179 nan 8.240 nan 0.000 0.493 248 N N 1.234 120.087 118.700 0.256 0.000 2.681 248 N HA -0.175 4.565 4.740 0.000 0.000 0.259 248 N C -0.662 175.008 175.510 0.266 0.000 1.066 248 N CA 1.004 54.167 53.050 0.188 0.000 0.717 248 N CB -2.002 36.577 38.487 0.153 0.000 0.885 248 N HN 0.983 nan 8.380 nan 0.000 0.547 249 Y N -2.322 117.988 120.300 0.018 0.000 2.725 249 Y HA 0.777 5.327 4.550 0.000 0.000 0.333 249 Y C -0.568 175.298 175.900 -0.057 0.000 1.242 249 Y CA -0.414 57.675 58.100 -0.018 0.000 1.059 249 Y CB 0.495 38.937 38.460 -0.030 0.000 1.306 249 Y HN 0.230 nan 8.280 nan 0.000 0.454 250 T N 0.424 114.912 114.554 -0.111 0.000 2.883 250 T HA 0.773 5.123 4.350 0.000 0.000 0.296 250 T C -1.942 172.691 174.700 -0.111 0.000 1.117 250 T CA -0.698 61.263 62.100 -0.232 0.000 1.006 250 T CB 2.102 70.903 68.868 -0.112 0.000 1.191 250 T HN 1.106 nan 8.240 nan 0.000 0.508 251 L N 1.437 122.584 121.223 -0.127 0.000 2.482 251 L HA 0.809 5.149 4.340 0.000 0.000 0.263 251 L C -0.816 175.961 176.870 -0.155 0.000 0.957 251 L CA 0.214 55.001 54.840 -0.089 0.000 0.836 251 L CB 2.017 44.090 42.059 0.024 0.000 1.324 251 L HN 1.341 nan 8.230 nan 0.000 0.406 252 S N 0.688 116.233 115.700 -0.258 0.000 2.661 252 S HA 0.798 5.268 4.470 0.000 0.000 0.268 252 S C -0.727 173.478 174.600 -0.658 0.000 1.162 252 S CA -0.215 57.619 58.200 -0.609 0.000 0.817 252 S CB 1.333 64.330 63.200 -0.338 0.000 1.141 252 S HN 0.908 nan 8.310 nan 0.000 0.477 253 T N -0.614 113.472 114.554 -0.779 0.000 2.929 253 T HA 0.773 5.123 4.350 0.000 0.000 0.284 253 T C -0.348 174.191 174.700 -0.269 0.000 1.014 253 T CA -0.784 61.084 62.100 -0.386 0.000 1.051 253 T CB 0.463 69.194 68.868 -0.228 0.000 1.028 253 T HN 0.653 nan 8.240 nan 0.000 0.485 254 I N 2.029 122.457 120.570 -0.238 0.000 2.406 254 I HA 0.380 4.550 4.170 0.000 0.000 0.290 254 I C -0.018 175.976 176.117 -0.205 0.000 0.999 254 I CA -0.804 60.356 61.300 -0.234 0.000 1.124 254 I CB 2.067 39.852 38.000 -0.359 0.000 1.289 254 I HN 0.645 nan 8.210 nan 0.000 0.441 255 S N 7.101 122.713 115.700 -0.148 0.000 2.549 255 S HA 0.772 5.242 4.470 0.000 0.000 0.297 255 S C -0.420 174.071 174.600 -0.182 0.000 1.115 255 S CA -0.694 57.352 58.200 -0.256 0.000 1.059 255 S CB 1.673 64.789 63.200 -0.141 0.000 1.046 255 S HN 0.464 nan 8.310 nan 0.000 0.506 256 M N 1.994 121.428 119.600 -0.277 0.000 2.433 256 M HA 0.387 4.867 4.480 0.000 0.000 0.290 256 M C -0.096 176.184 176.300 -0.033 0.000 1.173 256 M CA -0.589 54.648 55.300 -0.105 0.000 0.905 256 M CB 2.422 34.987 32.600 -0.059 0.000 1.692 256 M HN 0.722 nan 8.290 nan 0.000 0.462 257 S N 0.189 115.787 115.700 -0.170 0.000 2.686 257 S HA 0.625 5.095 4.470 0.000 0.000 0.270 257 S C 0.266 174.938 174.600 0.121 0.000 1.194 257 S CA -0.499 57.633 58.200 -0.114 0.000 0.990 257 S CB 0.834 63.660 63.200 -0.622 0.000 1.029 257 S HN 0.763 nan 8.310 nan 0.000 0.560 258 T N -0.843 113.881 114.554 0.284 0.000 2.748 258 T HA 0.354 4.704 4.350 0.000 0.000 0.304 258 T C 0.049 174.798 174.700 0.080 0.000 1.041 258 T CA -0.500 61.730 62.100 0.217 0.000 1.033 258 T CB -0.124 68.918 68.868 0.289 0.000 0.995 258 T HN 0.616 nan 8.240 nan 0.000 0.536 259 T N 3.537 118.056 114.554 -0.059 0.000 2.743 259 T HA 0.440 4.790 4.350 0.000 0.000 0.293 259 T C -2.272 172.212 174.700 -0.359 0.000 0.945 259 T CA -0.809 61.150 62.100 -0.235 0.000 1.030 259 T CB 0.681 69.409 68.868 -0.233 0.000 0.912 259 T HN 0.514 nan 8.240 nan 0.000 0.483 260 P HA 0.110 nan 4.420 nan 0.000 0.269 260 P C 0.897 177.942 177.300 -0.426 0.000 1.209 260 P CA -0.290 62.379 63.100 -0.718 0.000 0.776 260 P CB 0.516 31.487 31.700 -1.214 0.000 0.876 261 S N 0.139 115.654 115.700 -0.308 0.000 2.469 261 S HA -0.145 4.325 4.470 0.000 0.000 0.238 261 S C 1.337 175.809 174.600 -0.214 0.000 0.998 261 S CA 1.541 59.609 58.200 -0.219 0.000 0.957 261 S CB -1.413 61.698 63.200 -0.148 0.000 0.764 261 S HN 0.613 nan 8.310 nan 0.000 0.514 262 T N -0.924 113.481 114.554 -0.249 0.000 3.107 262 T HA 0.389 4.739 4.350 0.000 0.000 0.249 262 T C 0.255 174.824 174.700 -0.219 0.000 1.096 262 T CA -0.332 61.642 62.100 -0.209 0.000 1.012 262 T CB -0.208 68.540 68.868 -0.199 0.000 0.977 262 T HN 0.188 nan 8.240 nan 0.000 0.527 263 V N 2.079 121.838 119.914 -0.258 0.000 2.459 263 V HA 0.394 4.514 4.120 0.000 0.000 0.295 263 V C 0.204 176.176 176.094 -0.203 0.000 1.029 263 V CA -0.842 61.320 62.300 -0.231 0.000 0.874 263 V CB 1.584 33.240 31.823 -0.278 0.000 0.985 263 V HN 0.312 nan 8.190 nan 0.000 0.438 264 T N 4.143 118.598 114.554 -0.165 0.000 2.832 264 T HA 0.295 4.645 4.350 0.000 0.000 0.296 264 T C 0.153 174.742 174.700 -0.184 0.000 0.968 264 T CA -0.209 61.789 62.100 -0.171 0.000 1.107 264 T CB 1.186 69.962 68.868 -0.153 0.000 0.916 264 T HN 0.397 nan 8.240 nan 0.000 0.517 265 V N 7.917 127.701 119.914 -0.216 0.000 2.485 265 V HA 0.129 4.249 4.120 0.000 0.000 0.287 265 V C -1.349 174.558 176.094 -0.313 0.000 1.022 265 V CA -1.227 60.926 62.300 -0.245 0.000 1.067 265 V CB -0.151 31.549 31.823 -0.205 0.000 0.967 265 V HN 0.761 nan 8.190 nan 0.000 0.479 266 P HA 0.184 nan 4.420 nan 0.000 0.274 266 P C -0.273 176.605 177.300 -0.703 0.000 1.231 266 P CA -0.238 62.435 63.100 -0.711 0.000 0.790 266 P CB 0.650 31.563 31.700 -1.311 0.000 0.951 267 T N 2.189 116.343 114.554 -0.667 0.000 2.845 267 T HA 0.344 4.694 4.350 0.000 0.000 0.288 267 T C -0.639 173.575 174.700 -0.810 0.000 0.980 267 T CA 0.086 61.860 62.100 -0.544 0.000 1.071 267 T CB 0.271 68.949 68.868 -0.317 0.000 0.941 267 T HN 0.344 nan 8.240 nan 0.000 0.487 268 W N 1.165 122.122 121.300 -0.572 0.000 2.736 268 W HA 0.614 5.274 4.660 -0.000 0.000 0.335 268 W C 0.132 176.360 176.519 -0.484 0.000 1.059 268 W CA -0.747 56.182 57.345 -0.693 0.000 1.226 268 W CB 1.624 30.538 29.460 -0.910 0.000 1.416 268 W HN 0.510 nan 8.180 nan 0.000 0.505 269 S N 2.908 118.438 115.700 -0.284 0.000 2.720 269 S HA 0.631 5.101 4.470 0.000 0.000 0.278 269 S C -1.464 173.022 174.600 -0.190 0.000 1.172 269 S CA -0.596 57.563 58.200 -0.069 0.000 1.019 269 S CB -0.068 63.124 63.200 -0.013 0.000 1.049 269 S HN 0.256 nan 8.310 nan 0.000 0.483 270 F N 3.969 124.071 119.950 0.253 0.000 2.483 270 F HA 0.521 5.048 4.527 0.000 0.000 0.329 270 F C -1.386 174.501 175.800 0.146 0.000 1.064 270 F CA -1.983 56.138 58.000 0.201 0.000 0.986 270 F CB 0.946 40.078 39.000 0.220 0.000 1.218 270 F HN 0.344 nan 8.300 nan 0.000 0.484 271 P HA 0.014 nan 4.420 nan 0.000 0.217 271 P C 0.200 177.621 177.300 0.202 0.000 1.150 271 P CA 0.945 64.175 63.100 0.217 0.000 0.832 271 P CB 0.163 31.974 31.700 0.186 0.000 0.787 272 G N -1.238 107.697 108.800 0.225 0.000 2.454 272 G HA2 0.586 4.546 3.960 0.000 0.000 0.329 272 G HA3 0.586 4.546 3.960 0.000 0.000 0.329 272 G C -0.779 174.207 174.900 0.143 0.000 1.177 272 G CA -0.321 44.878 45.100 0.165 0.000 0.951 272 G HN 0.223 nan 8.290 nan 0.000 0.485 273 A N -0.772 122.106 122.820 0.098 0.000 2.466 273 A HA 0.511 4.831 4.320 0.000 0.000 0.238 273 A C 0.820 178.458 177.584 0.090 0.000 1.074 273 A CA 0.553 52.587 52.037 -0.006 0.000 0.774 273 A CB -0.532 18.476 19.000 0.014 0.000 1.015 273 A HN 2.019 nan 8.150 nan 0.000 0.498 274 C N -1.013 118.207 119.300 -0.133 0.000 3.291 274 C HA 1.012 5.472 4.460 0.000 0.000 0.316 274 C C -0.185 174.623 174.990 -0.304 0.000 1.391 274 C CA -0.089 58.821 59.018 -0.179 0.000 1.394 274 C CB 0.947 28.546 27.740 -0.236 0.000 1.744 274 C HN 2.168 nan 8.230 nan 0.000 0.461 275 A N 0.674 123.224 122.820 -0.451 0.000 2.612 275 A HA 0.971 5.291 4.320 0.000 0.000 0.293 275 A C -1.195 176.176 177.584 -0.355 0.000 1.075 275 A CA -0.432 51.392 52.037 -0.355 0.000 0.680 275 A CB 1.150 20.134 19.000 -0.026 0.000 1.279 275 A HN 2.168 nan 8.150 nan 0.000 0.411 276 F N -0.920 118.843 119.950 -0.312 0.000 2.626 276 F HA 0.824 5.351 4.527 0.000 0.000 0.311 276 F C -0.722 174.934 175.800 -0.239 0.000 1.088 276 F CA -0.743 57.098 58.000 -0.265 0.000 0.949 276 F CB 1.844 40.751 39.000 -0.155 0.000 1.322 276 F HN 0.670 nan 8.300 nan 0.000 0.461 277 Q N 2.360 122.167 119.800 0.011 0.000 2.330 277 Q HA 0.598 4.938 4.340 0.000 0.000 0.269 277 Q C -1.627 174.382 176.000 0.014 0.000 1.022 277 Q CA -0.984 54.764 55.803 -0.092 0.000 0.796 277 Q CB 2.475 31.096 28.738 -0.195 0.000 1.271 277 Q HN 0.811 nan 8.270 nan 0.000 0.450 278 V N 4.494 124.420 119.914 0.020 0.000 2.572 278 V HA -0.031 4.089 4.120 0.000 0.000 0.291 278 V C 0.638 176.706 176.094 -0.043 0.000 1.039 278 V CA 0.218 62.528 62.300 0.016 0.000 1.055 278 V CB 1.271 33.105 31.823 0.018 0.000 0.969 278 V HN 0.881 nan 8.190 nan 0.000 0.482 279 Q N 2.414 122.220 119.800 0.010 0.000 2.481 279 Q HA 0.273 4.613 4.340 0.000 0.000 0.219 279 Q C 0.616 176.664 176.000 0.080 0.000 0.920 279 Q CA 0.601 56.444 55.803 0.066 0.000 0.915 279 Q CB 0.730 29.567 28.738 0.165 0.000 1.057 279 Q HN 0.867 nan 8.270 nan 0.000 0.581 280 E N -1.053 119.201 120.200 0.089 0.000 2.331 280 E HA 0.475 4.825 4.350 0.000 0.000 0.275 280 E C -0.564 176.096 176.600 0.100 0.000 0.895 280 E CA 0.019 56.495 56.400 0.127 0.000 0.753 280 E CB 1.592 31.427 29.700 0.226 0.000 1.216 280 E HN 0.231 nan 8.360 nan 0.000 0.434 281 G N 2.821 111.685 108.800 0.107 0.000 2.548 281 G HA2 -0.148 3.812 3.960 0.000 0.000 0.208 281 G HA3 -0.148 3.812 3.960 0.000 0.000 0.208 281 G C -1.063 173.866 174.900 0.050 0.000 1.308 281 G CA -0.575 44.581 45.100 0.092 0.000 0.924 281 G HN 0.549 nan 8.290 nan 0.000 0.540 282 R N -0.876 119.644 120.500 0.033 0.000 2.569 282 R HA 0.540 4.880 4.340 0.000 0.000 0.293 282 R C -1.116 175.178 176.300 -0.010 0.000 1.186 282 R CA -0.651 55.458 56.100 0.014 0.000 0.956 282 R CB 2.164 32.473 30.300 0.016 0.000 1.196 282 R HN 0.512 nan 8.270 nan 0.000 0.444 283 V N 3.572 123.479 119.914 -0.012 0.000 2.495 283 V HA 0.395 4.515 4.120 0.000 0.000 0.298 283 V C -0.014 176.036 176.094 -0.073 0.000 1.031 283 V CA -0.885 61.391 62.300 -0.040 0.000 0.871 283 V CB 2.252 34.078 31.823 0.004 0.000 0.988 283 V HN 0.391 nan 8.190 nan 0.000 0.432 284 V N 5.360 125.097 119.914 -0.294 0.000 2.407 284 V HA 0.468 4.588 4.120 0.000 0.000 0.278 284 V C -0.119 175.885 176.094 -0.149 0.000 1.037 284 V CA -0.405 61.682 62.300 -0.355 0.000 0.900 284 V CB 1.800 33.105 31.823 -0.863 0.000 0.983 284 V HN 0.599 nan 8.190 nan 0.000 0.459 285 V N 5.556 125.495 119.914 0.041 0.000 2.495 285 V HA 0.517 4.637 4.120 0.000 0.000 0.298 285 V C -0.404 175.790 176.094 0.167 0.000 1.031 285 V CA -0.313 62.108 62.300 0.201 0.000 0.871 285 V CB 1.867 33.843 31.823 0.255 0.000 0.988 285 V HN 0.977 nan 8.190 nan 0.000 0.432 286 Q N 6.146 126.094 119.800 0.247 0.000 2.401 286 Q HA 0.568 4.908 4.340 0.000 0.000 0.260 286 Q C -1.574 174.590 176.000 0.273 0.000 1.034 286 Q CA -0.408 55.527 55.803 0.220 0.000 0.737 286 Q CB 1.395 30.250 28.738 0.195 0.000 1.227 286 Q HN 0.770 nan 8.270 nan 0.000 0.488 287 I N 3.423 124.146 120.570 0.254 0.000 2.433 287 I HA 0.518 4.688 4.170 0.000 0.000 0.292 287 I C 0.994 177.289 176.117 0.297 0.000 1.001 287 I CA -0.318 61.146 61.300 0.273 0.000 1.119 287 I CB 1.659 39.748 38.000 0.149 0.000 1.289 287 I HN 0.924 nan 8.210 nan 0.000 0.438 288 G N 5.458 114.405 108.800 0.245 0.000 2.611 288 G HA2 -0.290 3.670 3.960 0.000 0.000 0.301 288 G HA3 -0.290 3.670 3.960 0.000 0.000 0.301 288 G C 0.384 175.344 174.900 0.100 0.000 1.233 288 G CA 0.494 45.697 45.100 0.173 0.000 0.993 288 G HN 0.654 nan 8.290 nan 0.000 0.553 289 D N 0.204 120.591 120.400 -0.022 0.000 2.340 289 D HA 0.264 4.904 4.640 0.000 0.000 0.217 289 D C 0.437 176.677 176.300 -0.100 0.000 1.081 289 D CA 0.133 54.082 54.000 -0.085 0.000 0.842 289 D CB 0.091 40.795 40.800 -0.159 0.000 0.934 289 D HN 0.290 nan 8.370 nan 0.000 0.511 290 Y N 1.285 121.623 120.300 0.063 0.000 2.299 290 Y HA 0.351 4.901 4.550 0.000 0.000 0.335 290 Y C 1.110 177.045 175.900 0.060 0.000 1.287 290 Y CA -0.975 57.161 58.100 0.060 0.000 1.424 290 Y CB 0.497 38.995 38.460 0.063 0.000 1.326 290 Y HN -0.175 nan 8.280 nan 0.000 0.567 291 A N 1.459 124.427 122.820 0.247 0.000 2.462 291 A HA 0.487 4.807 4.320 0.000 0.000 0.243 291 A C 0.106 177.774 177.584 0.139 0.000 1.076 291 A CA -0.244 51.885 52.037 0.153 0.000 0.773 291 A CB -0.583 18.490 19.000 0.121 0.000 1.010 291 A HN 0.892 nan 8.150 nan 0.000 0.493 292 A N 2.861 125.753 122.820 0.120 0.000 2.561 292 A HA 0.460 4.780 4.320 0.000 0.000 0.251 292 A C 0.588 178.214 177.584 0.070 0.000 1.062 292 A CA 0.795 52.897 52.037 0.108 0.000 0.761 292 A CB -0.531 18.546 19.000 0.129 0.000 0.986 292 A HN 0.867 nan 8.150 nan 0.000 0.510 293 T N 2.716 117.295 114.554 0.043 0.000 2.848 293 T HA 0.395 4.745 4.350 0.000 0.000 0.285 293 T C -0.434 174.261 174.700 -0.009 0.000 0.995 293 T CA -0.461 61.650 62.100 0.019 0.000 0.970 293 T CB 1.401 70.274 68.868 0.008 0.000 0.976 293 T HN 0.756 nan 8.240 nan 0.000 0.441 294 E N 2.630 122.824 120.200 -0.011 0.000 2.174 294 E HA 0.461 4.811 4.350 0.000 0.000 0.282 294 E C -1.199 175.394 176.600 -0.012 0.000 0.992 294 E CA -0.674 55.712 56.400 -0.023 0.000 0.803 294 E CB 0.586 30.278 29.700 -0.013 0.000 1.090 294 E HN 0.277 nan 8.360 nan 0.000 0.396 295 L N 3.474 124.695 121.223 -0.004 0.000 2.317 295 L HA 0.539 4.879 4.340 0.000 0.000 0.281 295 L C 0.570 177.441 176.870 0.001 0.000 1.024 295 L CA -0.077 54.758 54.840 -0.008 0.000 0.810 295 L CB 1.886 43.948 42.059 0.005 0.000 1.240 295 L HN 0.655 nan 8.230 nan 0.000 0.427 296 G N 0.206 108.999 108.800 -0.012 0.000 2.795 296 G HA2 0.511 4.471 3.960 0.000 0.000 0.267 296 G HA3 0.511 4.471 3.960 0.000 0.000 0.267 296 G C -0.669 174.204 174.900 -0.045 0.000 1.362 296 G CA -0.411 44.686 45.100 -0.005 0.000 1.048 296 G HN 0.629 nan 8.290 nan 0.000 0.547 297 S N -1.163 114.516 115.700 -0.035 0.000 2.546 297 S HA 0.376 4.846 4.470 0.000 0.000 0.290 297 S C 1.442 175.826 174.600 -0.360 0.000 1.290 297 S CA 0.682 58.813 58.200 -0.115 0.000 1.069 297 S CB 0.651 63.832 63.200 -0.032 0.000 0.846 297 S HN 2.470 nan 8.310 nan 0.000 0.495 298 G N 2.052 110.516 108.800 -0.560 0.000 2.234 298 G HA2 -0.231 3.729 3.960 0.000 0.000 0.260 298 G HA3 -0.231 3.729 3.960 0.000 0.000 0.260 298 G C -0.250 174.248 174.900 -0.670 0.000 0.987 298 G CA 0.245 44.682 45.100 -1.104 0.000 0.625 298 G HN 0.784 nan 8.290 nan 0.000 0.532 299 D N 0.098 120.273 120.400 -0.375 0.000 2.372 299 D HA 0.518 5.158 4.640 0.000 0.000 0.243 299 D C 0.398 176.490 176.300 -0.347 0.000 1.121 299 D CA 0.134 53.958 54.000 -0.294 0.000 0.898 299 D CB 1.848 42.551 40.800 -0.161 0.000 1.202 299 D HN 0.203 nan 8.370 nan 0.000 0.428 300 V N 0.804 120.490 119.914 -0.379 0.000 2.604 300 V HA 0.677 4.797 4.120 0.000 0.000 0.305 300 V C -0.104 175.693 176.094 -0.494 0.000 1.043 300 V CA -0.876 61.163 62.300 -0.435 0.000 0.888 300 V CB 1.742 33.345 31.823 -0.368 0.000 0.995 300 V HN 0.685 nan 8.190 nan 0.000 0.429 301 A N 4.263 126.606 122.820 -0.795 0.000 2.342 301 A HA 0.897 5.217 4.320 0.000 0.000 0.323 301 A C -1.326 175.821 177.584 -0.729 0.000 1.125 301 A CA -0.426 51.123 52.037 -0.813 0.000 0.785 301 A CB 1.145 19.491 19.000 -1.090 0.000 1.221 301 A HN 0.853 nan 8.150 nan 0.000 0.463 302 F N 2.582 122.026 119.950 -0.843 0.000 2.518 302 F HA 0.732 5.259 4.527 0.000 0.000 0.323 302 F C -1.395 174.092 175.800 -0.522 0.000 1.129 302 F CA -1.034 56.535 58.000 -0.717 0.000 0.920 302 F CB 1.381 39.766 39.000 -1.025 0.000 1.160 302 F HN 0.342 nan 8.300 nan 0.000 0.440 303 I N 8.059 127.831 120.570 -1.330 0.000 2.382 303 I HA 0.418 4.588 4.170 0.000 0.000 0.286 303 I C -2.371 173.147 176.117 -0.998 0.000 1.002 303 I CA -2.417 58.309 61.300 -0.958 0.000 1.135 303 I CB 1.352 38.819 38.000 -0.889 0.000 1.288 303 I HN 0.411 nan 8.210 nan 0.000 0.448 304 P HA 0.106 nan 4.420 nan 0.000 0.267 304 P C 0.419 177.677 177.300 -0.070 0.000 1.200 304 P CA -0.216 62.761 63.100 -0.205 0.000 0.772 304 P CB 0.476 32.212 31.700 0.059 0.000 0.855 305 G N 1.123 109.937 108.800 0.024 0.000 2.484 305 G HA2 0.298 4.258 3.960 0.000 0.000 0.235 305 G HA3 0.298 4.258 3.960 0.000 0.000 0.235 305 G C 1.041 176.015 174.900 0.123 0.000 1.282 305 G CA 0.245 45.415 45.100 0.116 0.000 0.857 305 G HN 0.887 nan 8.290 nan 0.000 0.571 306 G N -0.484 108.407 108.800 0.152 0.000 2.179 306 G HA2 -0.194 3.766 3.960 0.000 0.000 0.260 306 G HA3 -0.194 3.766 3.960 0.000 0.000 0.260 306 G C 0.264 175.236 174.900 0.120 0.000 0.977 306 G CA 0.422 45.594 45.100 0.120 0.000 0.641 306 G HN 1.299 nan 8.290 nan 0.000 0.533 307 V N 1.286 121.288 119.914 0.146 0.000 2.435 307 V HA 0.416 4.536 4.120 0.000 0.000 0.290 307 V C 0.557 176.800 176.094 0.248 0.000 1.030 307 V CA -0.819 61.575 62.300 0.157 0.000 0.881 307 V CB 1.693 33.590 31.823 0.123 0.000 0.983 307 V HN 0.383 nan 8.190 nan 0.000 0.445 308 E N 4.467 124.790 120.200 0.205 0.000 2.373 308 E HA 0.465 4.815 4.350 0.000 0.000 0.267 308 E C -0.961 175.862 176.600 0.372 0.000 1.032 308 E CA 0.039 56.568 56.400 0.214 0.000 0.889 308 E CB 0.967 30.722 29.700 0.093 0.000 0.984 308 E HN 0.554 nan 8.360 nan 0.000 0.425 309 F N -0.422 119.616 119.950 0.148 0.000 2.668 309 F HA 0.599 5.126 4.527 0.000 0.000 0.309 309 F C -1.296 174.657 175.800 0.255 0.000 1.117 309 F CA -1.285 56.832 58.000 0.195 0.000 0.951 309 F CB 1.233 40.364 39.000 0.219 0.000 1.323 309 F HN 0.073 nan 8.300 nan 0.000 0.451 310 K N 1.606 122.177 120.400 0.285 0.000 2.375 310 K HA 0.587 4.907 4.320 0.000 0.000 0.249 310 K C -1.924 174.916 176.600 0.400 0.000 0.942 310 K CA -0.936 55.450 56.287 0.166 0.000 0.806 310 K CB 2.836 35.392 32.500 0.093 0.000 1.227 310 K HN 0.819 nan 8.250 nan 0.000 0.430 311 Y N -0.314 120.114 120.300 0.214 0.000 2.581 311 Y HA 0.703 5.253 4.550 0.000 0.000 0.345 311 Y C -1.274 174.718 175.900 0.154 0.000 1.036 311 Y CA -1.398 56.797 58.100 0.159 0.000 1.042 311 Y CB 1.148 39.705 38.460 0.162 0.000 1.289 311 Y HN 0.660 nan 8.280 nan 0.000 0.471 312 Y N -1.079 119.238 120.300 0.028 0.000 2.677 312 Y HA 0.662 5.212 4.550 0.000 0.000 0.334 312 Y C -1.366 174.557 175.900 0.039 0.000 1.196 312 Y CA -1.495 56.560 58.100 -0.075 0.000 1.059 312 Y CB 1.140 39.529 38.460 -0.117 0.000 1.315 312 Y HN 0.799 nan 8.280 nan 0.000 0.455 313 S N 0.943 116.761 115.700 0.197 0.000 2.452 313 S HA 0.243 4.713 4.470 0.000 0.000 0.284 313 S C 0.516 175.237 174.600 0.202 0.000 1.171 313 S CA -0.172 58.094 58.200 0.110 0.000 1.064 313 S CB 1.105 64.353 63.200 0.080 0.000 0.967 313 S HN 0.846 nan 8.310 nan 0.000 0.484 314 E N 4.677 124.939 120.200 0.103 0.000 2.250 314 E HA 0.303 4.653 4.350 0.000 0.000 0.192 314 E C 0.640 177.233 176.600 -0.012 0.000 0.986 314 E CA 0.569 57.038 56.400 0.114 0.000 0.849 314 E CB 0.036 29.785 29.700 0.081 0.000 0.797 314 E HN 0.749 nan 8.360 nan 0.000 0.482 315 A N -0.257 122.569 122.820 0.009 0.000 2.351 315 A HA 0.186 4.506 4.320 0.000 0.000 0.257 315 A C 0.026 177.662 177.584 0.087 0.000 1.087 315 A CA -0.341 51.696 52.037 -0.001 0.000 0.798 315 A CB -0.052 19.000 19.000 0.086 0.000 1.033 315 A HN 0.313 nan 8.150 nan 0.000 0.488 316 Y N 0.241 120.676 120.300 0.225 0.000 2.256 316 Y HA -0.058 4.492 4.550 0.000 0.000 0.288 316 Y C 0.572 176.738 175.900 0.443 0.000 1.155 316 Y CA 1.866 60.143 58.100 0.295 0.000 1.203 316 Y CB -0.313 38.296 38.460 0.248 0.000 0.980 316 Y HN 0.535 nan 8.280 nan 0.000 0.530 317 F N -0.625 119.540 119.950 0.358 0.000 2.574 317 F HA 0.594 5.121 4.527 -0.000 0.000 0.313 317 F C -0.672 175.249 175.800 0.203 0.000 1.130 317 F CA -0.960 57.233 58.000 0.322 0.000 0.936 317 F CB 1.314 40.458 39.000 0.240 0.000 1.219 317 F HN -0.410 nan 8.300 nan 0.000 0.445 318 S N 4.961 120.476 115.700 -0.308 0.000 2.570 318 S HA 0.603 5.073 4.470 0.000 0.000 0.286 318 S C -1.518 172.771 174.600 -0.517 0.000 1.099 318 S CA -0.945 57.110 58.200 -0.241 0.000 0.913 318 S CB 2.159 65.298 63.200 -0.102 0.000 1.085 318 S HN 0.666 nan 8.310 nan 0.000 0.480 319 K N 1.568 121.827 120.400 -0.235 0.000 2.427 319 K HA 0.716 5.036 4.320 0.000 0.000 0.252 319 K C -1.339 175.202 176.600 -0.098 0.000 0.931 319 K CA -0.698 55.485 56.287 -0.174 0.000 0.793 319 K CB 1.458 33.973 32.500 0.024 0.000 1.211 319 K HN 0.548 nan 8.250 nan 0.000 0.426 320 V N 1.321 121.146 119.914 -0.149 0.000 2.962 320 V HA 0.630 4.750 4.120 0.000 0.000 0.313 320 V C -1.270 174.744 176.094 -0.134 0.000 1.099 320 V CA -1.212 61.012 62.300 -0.125 0.000 0.971 320 V CB 1.630 33.304 31.823 -0.249 0.000 1.028 320 V HN 0.733 nan 8.190 nan 0.000 0.430 321 L N 3.637 124.778 121.223 -0.137 0.000 2.276 321 L HA 0.736 5.076 4.340 0.000 0.000 0.286 321 L C -0.901 175.896 176.870 -0.122 0.000 1.061 321 L CA -0.146 54.551 54.840 -0.239 0.000 0.807 321 L CB 0.963 42.756 42.059 -0.444 0.000 1.177 321 L HN 0.815 nan 8.230 nan 0.000 0.429 322 F N 5.815 125.594 119.950 -0.286 0.000 2.529 322 F HA 0.697 5.224 4.527 0.000 0.000 0.320 322 F C -1.380 174.239 175.800 -0.301 0.000 1.118 322 F CA -0.682 57.159 58.000 -0.266 0.000 0.915 322 F CB 1.766 40.567 39.000 -0.331 0.000 1.161 322 F HN 0.343 nan 8.300 nan 0.000 0.445 323 V N 5.148 124.222 119.914 -1.401 0.000 2.789 323 V HA 0.802 4.922 4.120 0.000 0.000 0.311 323 V C -1.466 173.801 176.094 -1.379 0.000 1.073 323 V CA -0.159 61.445 62.300 -1.159 0.000 0.921 323 V CB 2.057 33.269 31.823 -1.019 0.000 1.009 323 V HN 0.922 nan 8.190 nan 0.000 0.426 324 S N 3.923 119.197 115.700 -0.710 0.000 2.547 324 S HA 0.576 5.046 4.470 0.000 0.000 0.281 324 S C -0.682 173.931 174.600 0.021 0.000 1.118 324 S CA -0.211 57.804 58.200 -0.309 0.000 0.947 324 S CB 1.875 65.004 63.200 -0.118 0.000 1.053 324 S HN 1.238 nan 8.310 nan 0.000 0.482 325 S N 3.041 118.875 115.700 0.224 0.000 2.523 325 S HA 0.702 5.172 4.470 0.000 0.000 0.275 325 S C 0.453 175.147 174.600 0.158 0.000 1.281 325 S CA 0.890 59.244 58.200 0.256 0.000 1.050 325 S CB -0.336 63.022 63.200 0.264 0.000 0.937 325 S HN 1.959 nan 8.310 nan 0.000 0.492 326 G N 2.750 111.639 108.800 0.149 0.000 2.479 326 G HA2 -0.103 3.857 3.960 0.000 0.000 0.686 326 G HA3 -0.103 3.857 3.960 0.000 0.000 0.686 326 G C 0.269 175.212 174.900 0.072 0.000 1.295 326 G CA -0.058 45.108 45.100 0.110 0.000 0.922 326 G HN 1.502 nan 8.290 nan 0.000 0.582 327 S N -1.591 114.146 115.700 0.061 0.000 2.535 327 S HA 0.316 4.786 4.470 0.000 0.000 0.214 327 S C 0.400 175.013 174.600 0.022 0.000 0.980 327 S CA 1.067 59.283 58.200 0.028 0.000 0.907 327 S CB 0.503 63.721 63.200 0.031 0.000 0.790 327 S HN 0.503 nan 8.310 nan 0.000 0.510 328 D N 1.740 122.171 120.400 0.051 0.000 2.891 328 D HA 0.351 4.991 4.640 0.000 0.000 0.332 328 D C 0.660 177.003 176.300 0.071 0.000 1.369 328 D CA -0.128 53.919 54.000 0.078 0.000 0.827 328 D CB 0.539 41.422 40.800 0.139 0.000 1.141 328 D HN 0.430 nan 8.370 nan 0.000 0.464 329 G N 0.282 109.022 108.800 -0.101 0.000 2.553 329 G HA2 0.194 4.154 3.960 0.000 0.000 0.278 329 G HA3 0.194 4.154 3.960 0.000 0.000 0.278 329 G C 1.179 175.737 174.900 -0.571 0.000 1.349 329 G CA -0.491 44.315 45.100 -0.490 0.000 1.037 329 G HN 0.179 nan 8.290 nan 0.000 0.508 330 L N 0.220 120.807 121.223 -1.060 0.000 1.990 330 L HA -0.163 4.177 4.340 0.000 0.000 0.213 330 L C 2.651 179.105 176.870 -0.692 0.000 1.072 330 L CA 3.137 57.438 54.840 -0.899 0.000 0.755 330 L CB -0.741 40.612 42.059 -1.176 0.000 0.889 330 L HN 0.722 nan 8.230 nan 0.000 0.432 331 D N -1.306 118.637 120.400 -0.763 0.000 2.104 331 D HA -0.305 4.335 4.640 0.000 0.000 0.194 331 D C 2.037 178.170 176.300 -0.278 0.000 0.994 331 D CA 1.720 55.425 54.000 -0.491 0.000 0.830 331 D CB -0.700 39.881 40.800 -0.365 0.000 0.959 331 D HN 0.518 nan 8.370 nan 0.000 0.452 332 Q N 0.452 120.128 119.800 -0.206 0.000 2.119 332 Q HA -0.117 4.223 4.340 0.000 0.000 0.201 332 Q C 1.962 177.913 176.000 -0.081 0.000 0.972 332 Q CA 1.345 57.062 55.803 -0.144 0.000 0.847 332 Q CB -0.491 28.190 28.738 -0.095 0.000 0.903 332 Q HN 0.311 nan 8.270 nan 0.000 0.433 333 N N -0.204 118.478 118.700 -0.029 0.000 2.069 333 N HA -0.153 4.588 4.740 0.000 0.000 0.191 333 N C 1.655 177.219 175.510 0.090 0.000 1.031 333 N CA 1.503 54.615 53.050 0.103 0.000 0.852 333 N CB -0.143 38.508 38.487 0.273 0.000 1.018 333 N HN 0.364 nan 8.380 nan 0.000 0.423 334 L N 0.387 121.614 121.223 0.007 0.000 2.093 334 L HA -0.110 4.230 4.340 0.000 0.000 0.208 334 L C 2.513 179.384 176.870 0.003 0.000 1.085 334 L CA 0.546 55.415 54.840 0.048 0.000 0.755 334 L CB -0.375 41.673 42.059 -0.018 0.000 0.904 334 L HN -0.026 nan 8.230 nan 0.000 0.435 335 V N 0.194 120.054 119.914 -0.089 0.000 2.261 335 V HA -0.281 3.839 4.120 0.000 0.000 0.246 335 V C 2.236 178.268 176.094 -0.104 0.000 1.047 335 V CA 1.973 64.164 62.300 -0.183 0.000 1.015 335 V CB -0.652 30.902 31.823 -0.449 0.000 0.642 335 V HN 0.486 nan 8.190 nan 0.000 0.446 336 N N 0.949 119.604 118.700 -0.074 0.000 2.149 336 N HA -0.116 4.624 4.740 0.000 0.000 0.188 336 N C 1.737 177.259 175.510 0.019 0.000 1.019 336 N CA 1.631 54.667 53.050 -0.024 0.000 0.857 336 N CB -0.633 37.856 38.487 0.002 0.000 0.997 336 N HN 0.540 nan 8.380 nan 0.000 0.426 337 G N -0.854 107.971 108.800 0.041 0.000 2.920 337 G HA2 0.229 4.189 3.960 0.000 0.000 0.208 337 G HA3 0.229 4.189 3.960 0.000 0.000 0.208 337 G C 0.752 175.667 174.900 0.025 0.000 1.159 337 G CA 0.561 45.684 45.100 0.039 0.000 0.784 337 G HN 0.440 nan 8.290 nan 0.000 0.535 338 G N -0.255 108.574 108.800 0.048 0.000 3.135 338 G HA2 0.638 4.598 3.960 0.000 0.000 0.159 338 G HA3 0.638 4.598 3.960 0.000 0.000 0.159 338 G C -0.686 174.286 174.900 0.121 0.000 1.244 338 G CA -0.469 44.672 45.100 0.068 0.000 0.965 338 G HN 0.402 nan 8.290 nan 0.000 0.599 339 E N -0.652 119.651 120.200 0.172 0.000 2.408 339 E HA 0.395 4.745 4.350 0.000 0.000 0.275 339 E C -1.224 175.532 176.600 0.260 0.000 0.935 339 E CA -0.735 55.784 56.400 0.199 0.000 0.775 339 E CB 1.948 31.734 29.700 0.142 0.000 1.277 339 E HN 0.358 nan 8.360 nan 0.000 0.455 340 E N 1.141 121.458 120.200 0.195 0.000 2.481 340 E HA -0.015 4.335 4.350 0.000 0.000 0.263 340 E C -1.198 175.491 176.600 0.149 0.000 0.992 340 E CA 0.503 56.888 56.400 -0.025 0.000 0.938 340 E CB 0.733 30.417 29.700 -0.026 0.000 0.933 340 E HN 0.381 nan 8.360 nan 0.000 0.453 341 W N 1.791 122.955 121.300 -0.226 0.000 3.274 341 W HA 0.189 4.849 4.660 -0.000 0.000 0.327 341 W C -0.855 175.581 176.519 -0.138 0.000 1.172 341 W CA -0.557 56.711 57.345 -0.128 0.000 1.217 341 W CB 1.880 31.294 29.460 -0.077 0.000 1.376 341 W HN 0.338 nan 8.180 nan 0.000 0.507 342 S N 2.852 118.106 115.700 -0.742 0.000 2.574 342 S HA 0.111 4.581 4.470 0.000 0.000 0.242 342 S C -0.089 174.141 174.600 -0.618 0.000 0.982 342 S CA 0.003 57.868 58.200 -0.559 0.000 0.977 342 S CB 0.479 63.427 63.200 -0.419 0.000 0.814 342 S HN 0.320 nan 8.310 nan 0.000 0.464 343 S N 0.611 115.825 115.700 -0.810 0.000 2.570 343 S HA 0.406 4.876 4.470 0.000 0.000 0.286 343 S C 1.003 175.571 174.600 -0.053 0.000 1.099 343 S CA -0.694 57.254 58.200 -0.419 0.000 0.913 343 S CB 1.519 64.465 63.200 -0.423 0.000 1.085 343 S HN 0.151 nan 8.310 nan 0.000 0.480 344 V N 1.305 121.188 119.914 -0.053 0.000 3.217 344 V HA 0.282 4.402 4.120 0.000 0.000 0.264 344 V C 0.718 176.889 176.094 0.128 0.000 1.135 344 V CA 0.653 62.993 62.300 0.068 0.000 1.142 344 V CB -0.546 31.261 31.823 -0.027 0.000 0.754 344 V HN 0.507 nan 8.190 nan 0.000 0.484 345 S N 0.927 116.653 115.700 0.043 0.000 2.608 345 S HA 0.754 5.224 4.470 0.000 0.000 0.291 345 S C -0.377 174.319 174.600 0.160 0.000 1.146 345 S CA -0.537 57.614 58.200 -0.083 0.000 1.043 345 S CB 1.208 64.265 63.200 -0.238 0.000 1.037 345 S HN 0.543 nan 8.310 nan 0.000 0.520 346 F N 0.746 120.772 119.950 0.127 0.000 2.375 346 F HA 0.737 5.264 4.527 -0.000 0.000 0.317 346 F C -2.527 173.120 175.800 -0.254 0.000 1.124 346 F CA -3.010 54.897 58.000 -0.156 0.000 1.050 346 F CB -1.453 37.357 39.000 -0.316 0.000 1.314 346 F HN 0.236 nan 8.300 nan 0.000 0.511 347 P HA 0.171 nan 4.420 nan 0.000 0.269 347 P C 0.038 177.272 177.300 -0.110 0.000 1.215 347 P CA 0.021 63.003 63.100 -0.196 0.000 0.780 347 P CB 0.822 32.339 31.700 -0.306 0.000 0.898 348 A N 1.682 124.449 122.820 -0.088 0.000 2.119 348 A HA -0.027 4.293 4.320 0.000 0.000 0.217 348 A C 0.506 177.996 177.584 -0.156 0.000 1.153 348 A CA 1.135 53.104 52.037 -0.114 0.000 0.692 348 A CB -0.404 18.538 19.000 -0.097 0.000 0.799 348 A HN 0.527 nan 8.150 nan 0.000 0.458 349 D N -2.274 118.067 120.400 -0.097 0.000 2.457 349 D HA 0.366 5.006 4.640 0.000 0.000 0.240 349 D C -0.616 175.700 176.300 0.027 0.000 1.041 349 D CA -0.485 53.455 54.000 -0.099 0.000 0.861 349 D CB 0.804 41.606 40.800 0.004 0.000 1.394 349 D HN 0.383 nan 8.370 nan 0.000 0.473 350 W N 0.000 121.400 121.300 0.166 0.000 2.388 350 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 350 W CA 0.000 57.380 57.345 0.058 0.000 1.226 350 W CB 0.000 29.428 29.460 -0.052 0.000 1.126 350 W HN 0.000 nan 8.180 nan 0.000 0.535