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 1pry_1_A DATA FIRST_RESID 2 DATA SEQUENCE VEVKKHKFPG VYVVIDDDGS EKIATKNLVP GQRVYGERVI KWEGEEYRIW DATA SEQUENCE NPHRSKLGAA IVNGLKNFPI KPGKSVLYLG IASGTTASHV SDIVGWEGKI DATA SEQUENCE YGIEFSPRVL RELVPIVEER RNIIPILGDA TKPEEYRALV TKVDVIFEDV DATA SEQUENCE AQPTQAKILI DNAKAYLKRG GYGMIAVKSR SIDVTKEPEQ VFKEVERLLS DATA SEQUENCE EYFEVIERLN LEPYEKDHAL FVVRKP 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.150 176.094 0.094 0.000 1.182 2 V CA 0.000 62.340 62.300 0.067 0.000 1.235 2 V CB 0.000 31.860 31.823 0.061 0.000 1.184 3 E N 2.134 122.269 120.200 -0.108 0.000 2.256 3 E HA 0.822 5.172 4.350 -0.000 0.000 0.267 3 E C -1.439 174.647 176.600 -0.857 0.000 0.892 3 E CA -1.043 55.091 56.400 -0.444 0.000 0.775 3 E CB 2.960 32.560 29.700 -0.168 0.000 1.207 3 E HN 0.701 nan 8.360 nan 0.000 0.420 4 V N 3.013 121.862 119.914 -1.774 0.000 2.487 4 V HA 0.377 4.497 4.120 -0.000 0.000 0.298 4 V C -0.245 175.321 176.094 -0.880 0.000 1.028 4 V CA -0.694 60.789 62.300 -1.361 0.000 0.860 4 V CB 1.311 31.990 31.823 -1.906 0.000 0.991 4 V HN 0.649 nan 8.190 nan 0.000 0.427 5 K N 3.201 123.362 120.400 -0.397 0.000 2.378 5 K HA 0.722 5.042 4.320 -0.000 0.000 0.244 5 K C -0.930 175.695 176.600 0.042 0.000 1.039 5 K CA -1.206 55.004 56.287 -0.129 0.000 0.863 5 K CB 2.259 34.701 32.500 -0.097 0.000 1.326 5 K HN 0.319 nan 8.250 nan 0.000 0.460 6 K N 1.592 122.034 120.400 0.070 0.000 2.297 6 K HA 0.085 4.405 4.320 -0.000 0.000 0.286 6 K C -0.204 176.370 176.600 -0.044 0.000 1.053 6 K CA -0.537 55.760 56.287 0.017 0.000 0.940 6 K CB 0.528 33.036 32.500 0.014 0.000 1.019 6 K HN 0.437 nan 8.250 nan 0.000 0.475 7 H N 3.249 122.215 119.070 -0.172 0.000 2.671 7 H HA -0.039 4.517 4.556 -0.000 0.000 0.372 7 H C 1.028 176.245 175.328 -0.186 0.000 1.227 7 H CA 0.784 56.726 56.048 -0.177 0.000 1.426 7 H CB 1.124 30.793 29.762 -0.154 0.000 1.480 7 H HN 0.642 nan 8.280 nan 0.000 0.611 8 K N 1.888 121.945 120.400 -0.571 0.000 2.113 8 K HA -0.109 4.211 4.320 -0.000 0.000 0.208 8 K C 0.082 176.639 176.600 -0.072 0.000 1.047 8 K CA 1.122 57.178 56.287 -0.386 0.000 0.928 8 K CB -0.075 32.057 32.500 -0.614 0.000 0.716 8 K HN 0.075 nan 8.250 nan 0.000 0.446 9 F N 3.422 123.559 119.950 0.313 0.000 2.438 9 F HA 0.263 4.790 4.527 -0.000 0.000 0.356 9 F C -2.026 173.839 175.800 0.108 0.000 1.099 9 F CA -3.604 54.541 58.000 0.243 0.000 1.185 9 F CB 0.273 39.491 39.000 0.364 0.000 1.115 9 F HN -0.016 nan 8.300 nan 0.000 0.526 10 P HA 0.132 nan 4.420 nan 0.000 0.264 10 P C 0.781 178.115 177.300 0.056 0.000 1.193 10 P CA 0.670 63.820 63.100 0.083 0.000 0.763 10 P CB 0.762 32.501 31.700 0.064 0.000 0.810 11 G N 1.504 110.266 108.800 -0.062 0.000 2.176 11 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.253 11 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.253 11 G C -0.105 174.760 174.900 -0.058 0.000 0.979 11 G CA -0.026 45.062 45.100 -0.019 0.000 0.641 11 G HN 0.546 nan 8.290 nan 0.000 0.530 12 V N 0.392 120.204 119.914 -0.171 0.000 2.581 12 V HA 0.786 4.906 4.120 -0.000 0.000 0.303 12 V C -0.226 175.634 176.094 -0.391 0.000 1.041 12 V CA -0.968 61.294 62.300 -0.064 0.000 0.907 12 V CB 1.459 33.308 31.823 0.044 0.000 0.994 12 V HN 0.243 nan 8.190 nan 0.000 0.442 13 Y N 1.552 121.939 120.300 0.144 0.000 2.536 13 Y HA 0.671 5.221 4.550 -0.000 0.000 0.347 13 Y C -0.113 175.795 175.900 0.013 0.000 1.000 13 Y CA -1.081 57.054 58.100 0.059 0.000 1.051 13 Y CB 2.130 40.579 38.460 -0.019 0.000 1.259 13 Y HN 0.318 nan 8.280 nan 0.000 0.468 14 V N 3.422 123.396 119.914 0.099 0.000 2.370 14 V HA 0.366 4.486 4.120 -0.000 0.000 0.283 14 V C -0.550 175.479 176.094 -0.108 0.000 1.023 14 V CA -0.848 61.458 62.300 0.010 0.000 0.857 14 V CB 1.242 33.057 31.823 -0.013 0.000 0.985 14 V HN 0.526 nan 8.190 nan 0.000 0.443 15 V N 6.944 126.797 119.914 -0.103 0.000 2.407 15 V HA 0.457 4.576 4.120 -0.000 0.000 0.278 15 V C -0.158 175.865 176.094 -0.118 0.000 1.037 15 V CA -0.331 61.871 62.300 -0.163 0.000 0.900 15 V CB 1.434 33.192 31.823 -0.107 0.000 0.983 15 V HN 0.702 nan 8.190 nan 0.000 0.459 16 I N 4.271 124.755 120.570 -0.144 0.000 2.328 16 I HA 0.385 4.555 4.170 -0.000 0.000 0.287 16 I C 0.224 176.303 176.117 -0.062 0.000 1.012 16 I CA -0.239 61.008 61.300 -0.088 0.000 1.195 16 I CB 0.920 38.868 38.000 -0.085 0.000 1.350 16 I HN 0.441 nan 8.210 nan 0.000 0.464 17 D N 4.890 125.270 120.400 -0.034 0.000 2.377 17 D HA -0.016 4.623 4.640 -0.000 0.000 0.245 17 D C 1.150 177.448 176.300 -0.003 0.000 1.196 17 D CA 0.022 54.014 54.000 -0.012 0.000 0.962 17 D CB 1.023 41.822 40.800 -0.003 0.000 1.127 17 D HN 0.700 nan 8.370 nan 0.000 0.471 18 D N 0.153 120.558 120.400 0.010 0.000 2.203 18 D HA -0.235 4.405 4.640 -0.000 0.000 0.199 18 D C 0.558 176.863 176.300 0.009 0.000 0.997 18 D CA 1.079 55.088 54.000 0.015 0.000 0.863 18 D CB -0.120 40.692 40.800 0.020 0.000 0.928 18 D HN 0.544 nan 8.370 nan 0.000 0.458 19 D N -0.765 119.638 120.400 0.005 0.000 2.328 19 D HA 0.106 4.746 4.640 -0.000 0.000 0.226 19 D C 1.519 177.817 176.300 -0.003 0.000 1.066 19 D CA 0.641 54.642 54.000 0.002 0.000 0.861 19 D CB 0.096 40.898 40.800 0.003 0.000 0.912 19 D HN 0.468 nan 8.370 nan 0.000 0.521 20 G N 1.382 110.178 108.800 -0.006 0.000 2.179 20 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.260 20 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.260 20 G C 0.471 175.361 174.900 -0.017 0.000 0.977 20 G CA 0.476 45.568 45.100 -0.013 0.000 0.641 20 G HN 0.686 nan 8.290 nan 0.000 0.533 21 S N -0.441 115.250 115.700 -0.013 0.000 2.593 21 S HA 0.627 5.097 4.470 -0.000 0.000 0.269 21 S C -0.103 174.484 174.600 -0.022 0.000 1.334 21 S CA -0.084 58.107 58.200 -0.014 0.000 1.015 21 S CB 2.122 65.320 63.200 -0.005 0.000 0.912 21 S HN 0.444 nan 8.310 nan 0.000 0.541 22 E N 0.617 120.803 120.200 -0.023 0.000 2.199 22 E HA 0.485 4.835 4.350 -0.000 0.000 0.269 22 E C -0.708 175.875 176.600 -0.028 0.000 0.899 22 E CA -0.928 55.452 56.400 -0.033 0.000 0.772 22 E CB 1.414 31.090 29.700 -0.040 0.000 1.155 22 E HN 0.454 nan 8.360 nan 0.000 0.408 23 K N 1.996 122.377 120.400 -0.031 0.000 2.395 23 K HA 0.526 4.846 4.320 -0.000 0.000 0.247 23 K C -0.249 176.337 176.600 -0.023 0.000 0.973 23 K CA -0.770 55.501 56.287 -0.027 0.000 0.828 23 K CB 1.981 34.477 32.500 -0.008 0.000 1.272 23 K HN 0.554 nan 8.250 nan 0.000 0.439 24 I N -1.676 118.872 120.570 -0.037 0.000 2.793 24 I HA 0.841 5.011 4.170 -0.000 0.000 0.313 24 I C -0.310 175.872 176.117 0.108 0.000 0.998 24 I CA -0.700 60.597 61.300 -0.005 0.000 1.140 24 I CB 1.992 39.902 38.000 -0.150 0.000 1.327 24 I HN 0.555 nan 8.210 nan 0.000 0.491 25 A N 2.156 125.102 122.820 0.210 0.000 2.601 25 A HA 0.786 5.106 4.320 -0.000 0.000 0.291 25 A C -0.514 177.309 177.584 0.398 0.000 1.075 25 A CA -0.277 51.931 52.037 0.285 0.000 0.671 25 A CB 1.382 20.527 19.000 0.240 0.000 1.277 25 A HN 0.948 nan 8.150 nan 0.000 0.417 26 T N -1.092 113.673 114.554 0.352 0.000 2.940 26 T HA 0.682 5.032 4.350 -0.000 0.000 0.288 26 T C -0.331 174.527 174.700 0.263 0.000 1.045 26 T CA -0.838 61.479 62.100 0.361 0.000 1.018 26 T CB 1.556 70.493 68.868 0.115 0.000 1.151 26 T HN 0.714 nan 8.240 nan 0.000 0.529 27 K N 1.428 121.926 120.400 0.163 0.000 2.258 27 K HA 0.163 4.483 4.320 -0.000 0.000 0.284 27 K C -0.128 176.348 176.600 -0.207 0.000 1.051 27 K CA -0.599 55.539 56.287 -0.248 0.000 0.923 27 K CB 0.407 32.765 32.500 -0.236 0.000 1.046 27 K HN 0.603 nan 8.250 nan 0.000 0.474 28 N N 4.381 122.924 118.700 -0.262 0.000 2.434 28 N HA -0.095 4.645 4.740 -0.000 0.000 0.268 28 N C 0.865 176.270 175.510 -0.175 0.000 1.256 28 N CA 0.146 53.083 53.050 -0.189 0.000 0.914 28 N CB 0.549 38.946 38.487 -0.150 0.000 1.088 28 N HN 0.588 nan 8.380 nan 0.000 0.478 29 L N 4.619 125.717 121.223 -0.208 0.000 2.141 29 L HA -0.001 4.339 4.340 -0.000 0.000 0.209 29 L C 0.340 177.176 176.870 -0.056 0.000 1.094 29 L CA 1.215 55.907 54.840 -0.246 0.000 0.763 29 L CB 0.259 42.016 42.059 -0.504 0.000 0.908 29 L HN 0.444 nan 8.230 nan 0.000 0.437 30 V N 0.954 120.836 119.914 -0.053 0.000 2.225 30 V HA 0.318 4.438 4.120 -0.000 0.000 0.264 30 V C -2.228 173.862 176.094 -0.007 0.000 1.067 30 V CA -1.719 60.595 62.300 0.024 0.000 0.903 30 V CB 0.068 31.899 31.823 0.013 0.000 1.136 30 V HN 0.076 nan 8.190 nan 0.000 0.456 31 P HA 0.089 nan 4.420 nan 0.000 0.263 31 P C 1.246 178.539 177.300 -0.012 0.000 1.168 31 P CA 2.002 65.092 63.100 -0.017 0.000 0.759 31 P CB 0.519 32.215 31.700 -0.006 0.000 0.782 32 G N 1.482 110.272 108.800 -0.017 0.000 2.268 32 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.240 32 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.240 32 G C 0.274 175.162 174.900 -0.019 0.000 1.010 32 G CA 0.019 45.111 45.100 -0.013 0.000 0.618 32 G HN 0.674 nan 8.290 nan 0.000 0.516 33 Q N 0.301 120.085 119.800 -0.027 0.000 2.288 33 Q HA 0.664 5.004 4.340 -0.000 0.000 0.254 33 Q C 0.133 176.109 176.000 -0.040 0.000 0.932 33 Q CA -0.326 55.453 55.803 -0.040 0.000 0.902 33 Q CB 0.351 29.059 28.738 -0.051 0.000 1.203 33 Q HN 0.340 nan 8.270 nan 0.000 0.415 34 R N 2.594 123.066 120.500 -0.045 0.000 2.638 34 R HA 0.117 4.457 4.340 -0.000 0.000 0.269 34 R C 0.592 176.853 176.300 -0.064 0.000 1.393 34 R CA 0.038 56.121 56.100 -0.027 0.000 1.531 34 R CB 0.582 30.880 30.300 -0.004 0.000 1.327 34 R HN 0.611 nan 8.270 nan 0.000 0.709 35 V N -2.194 117.625 119.914 -0.159 0.000 2.913 35 V HA -0.114 4.006 4.120 -0.000 0.000 0.260 35 V C 0.774 176.631 176.094 -0.395 0.000 1.098 35 V CA 1.330 63.442 62.300 -0.314 0.000 1.121 35 V CB -0.554 30.992 31.823 -0.461 0.000 0.714 35 V HN 0.421 nan 8.190 nan 0.000 0.487 36 Y N 1.570 121.850 120.300 -0.033 0.000 2.485 36 Y HA 0.599 5.149 4.550 -0.000 0.000 0.260 36 Y C 1.951 177.851 175.900 0.001 0.000 1.173 36 Y CA -0.010 58.082 58.100 -0.014 0.000 1.252 36 Y CB 0.043 38.495 38.460 -0.012 0.000 1.123 36 Y HN 0.357 nan 8.280 nan 0.000 0.524 37 G N 1.907 110.760 108.800 0.089 0.000 2.390 37 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.299 37 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.299 37 G C 0.158 175.115 174.900 0.096 0.000 1.002 37 G CA 0.496 45.638 45.100 0.070 0.000 0.979 37 G HN 0.489 nan 8.290 nan 0.000 0.513 38 E N -0.465 119.809 120.200 0.123 0.000 2.342 38 E HA 0.317 4.667 4.350 -0.000 0.000 0.257 38 E C 0.381 177.035 176.600 0.089 0.000 1.150 38 E CA -0.948 55.523 56.400 0.120 0.000 0.926 38 E CB 1.056 30.842 29.700 0.143 0.000 1.074 38 E HN 0.356 nan 8.360 nan 0.000 0.449 39 R N 0.862 121.416 120.500 0.089 0.000 2.248 39 R HA 0.281 4.621 4.340 -0.000 0.000 0.328 39 R C -0.988 175.365 176.300 0.087 0.000 1.067 39 R CA -0.339 55.808 56.100 0.079 0.000 0.924 39 R CB 0.480 30.824 30.300 0.074 0.000 1.013 39 R HN 0.343 nan 8.270 nan 0.000 0.454 40 V N 6.649 126.609 119.914 0.077 0.000 2.417 40 V HA 0.337 4.457 4.120 -0.000 0.000 0.291 40 V C 0.038 176.191 176.094 0.099 0.000 1.024 40 V CA -0.877 61.473 62.300 0.083 0.000 0.861 40 V CB 1.699 33.554 31.823 0.054 0.000 0.985 40 V HN 0.630 nan 8.190 nan 0.000 0.436 41 I N 4.490 125.144 120.570 0.140 0.000 2.321 41 I HA 0.395 4.565 4.170 -0.000 0.000 0.291 41 I C 0.347 176.609 176.117 0.242 0.000 0.998 41 I CA -0.635 60.767 61.300 0.169 0.000 1.227 41 I CB 1.315 39.402 38.000 0.145 0.000 1.368 41 I HN 0.578 nan 8.210 nan 0.000 0.466 42 K N 6.609 127.132 120.400 0.205 0.000 2.258 42 K HA 0.292 4.612 4.320 -0.000 0.000 0.284 42 K C -0.882 175.918 176.600 0.333 0.000 1.051 42 K CA -0.260 56.156 56.287 0.216 0.000 0.923 42 K CB 1.638 34.209 32.500 0.118 0.000 1.046 42 K HN 0.571 nan 8.250 nan 0.000 0.474 43 W N 4.130 125.518 121.300 0.146 0.000 3.326 43 W HA 0.093 4.753 4.660 -0.000 0.000 0.333 43 W C -1.069 175.528 176.519 0.129 0.000 1.108 43 W CA -0.493 56.924 57.345 0.120 0.000 1.245 43 W CB 0.971 30.475 29.460 0.073 0.000 1.331 43 W HN 0.807 nan 8.180 nan 0.000 0.464 44 E N 3.386 123.316 120.200 -0.449 0.000 2.294 44 E HA -0.237 4.113 4.350 -0.000 0.000 0.228 44 E C 1.119 177.672 176.600 -0.078 0.000 1.253 44 E CA 1.309 57.511 56.400 -0.330 0.000 0.716 44 E CB -1.320 28.151 29.700 -0.382 0.000 1.184 44 E HN 1.050 nan 8.360 nan 0.000 0.374 45 G N -0.712 108.067 108.800 -0.034 0.000 2.179 45 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.260 45 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.260 45 G C 0.082 174.993 174.900 0.018 0.000 0.977 45 G CA 0.798 45.895 45.100 -0.004 0.000 0.641 45 G HN 0.301 nan 8.290 nan 0.000 0.533 46 E N 0.379 120.616 120.200 0.061 0.000 2.249 46 E HA 0.581 4.931 4.350 -0.000 0.000 0.263 46 E C -0.100 176.462 176.600 -0.063 0.000 0.950 46 E CA -0.652 55.725 56.400 -0.038 0.000 0.827 46 E CB 1.228 30.853 29.700 -0.125 0.000 1.220 46 E HN 0.534 nan 8.360 nan 0.000 0.411 47 E N 0.758 120.811 120.200 -0.246 0.000 2.191 47 E HA 0.388 4.738 4.350 -0.000 0.000 0.274 47 E C -1.002 175.303 176.600 -0.491 0.000 0.948 47 E CA -0.532 55.758 56.400 -0.183 0.000 0.802 47 E CB 1.189 30.828 29.700 -0.101 0.000 1.137 47 E HN 0.300 nan 8.360 nan 0.000 0.397 48 Y N 0.995 121.286 120.300 -0.015 0.000 2.338 48 Y HA 0.312 4.862 4.550 -0.000 0.000 0.333 48 Y C -0.010 175.901 175.900 0.017 0.000 0.968 48 Y CA -0.917 57.162 58.100 -0.036 0.000 1.123 48 Y CB 1.425 39.831 38.460 -0.091 0.000 1.165 48 Y HN 0.191 nan 8.280 nan 0.000 0.452 49 R N 3.829 124.416 120.500 0.145 0.000 2.221 49 R HA 0.367 4.707 4.340 -0.000 0.000 0.327 49 R C -0.605 175.841 176.300 0.244 0.000 1.033 49 R CA -0.723 55.469 56.100 0.153 0.000 0.887 49 R CB 0.876 31.215 30.300 0.064 0.000 1.057 49 R HN 0.543 nan 8.270 nan 0.000 0.455 50 I N 3.069 123.755 120.570 0.194 0.000 2.668 50 I HA -0.136 4.034 4.170 -0.000 0.000 0.285 50 I C 0.337 176.574 176.117 0.199 0.000 1.168 50 I CA 0.075 61.478 61.300 0.170 0.000 1.424 50 I CB 0.090 38.158 38.000 0.113 0.000 1.377 50 I HN 0.545 nan 8.210 nan 0.000 0.560 51 W N 7.951 129.156 121.300 -0.157 0.000 2.317 51 W HA 0.196 4.856 4.660 -0.000 0.000 0.327 51 W C 0.239 176.578 176.519 -0.300 0.000 1.036 51 W CA -1.009 56.040 57.345 -0.493 0.000 1.419 51 W CB 0.081 29.125 29.460 -0.693 0.000 1.253 51 W HN 0.439 nan 8.180 nan 0.000 0.392 52 N N 7.883 126.665 118.700 0.137 0.000 2.401 52 N HA 0.099 4.839 4.740 -0.000 0.000 0.255 52 N C -1.324 174.116 175.510 -0.117 0.000 1.110 52 N CA -1.590 51.476 53.050 0.027 0.000 0.949 52 N CB 1.529 40.071 38.487 0.093 0.000 1.110 52 N HN 0.199 nan 8.380 nan 0.000 0.490 53 P HA -0.093 nan 4.420 nan 0.000 0.225 53 P C 0.258 177.226 177.300 -0.553 0.000 1.148 53 P CA 1.214 63.870 63.100 -0.741 0.000 0.779 53 P CB 0.206 31.017 31.700 -1.482 0.000 0.780 54 H N -0.582 118.405 119.070 -0.139 0.000 2.529 54 H HA 0.168 4.724 4.556 -0.000 0.000 0.277 54 H C 1.823 177.157 175.328 0.009 0.000 0.999 54 H CA 0.806 56.872 56.048 0.031 0.000 1.256 54 H CB 0.032 29.844 29.762 0.084 0.000 1.402 54 H HN 0.090 nan 8.280 nan 0.000 0.566 55 R N -0.790 119.757 120.500 0.079 0.000 2.404 55 R HA 0.234 4.574 4.340 -0.000 0.000 0.237 55 R C -0.104 176.227 176.300 0.052 0.000 0.907 55 R CA 0.111 56.248 56.100 0.061 0.000 1.063 55 R CB 1.093 31.419 30.300 0.042 0.000 1.134 55 R HN -0.053 nan 8.270 nan 0.000 0.529 56 S N 0.317 116.035 115.700 0.031 0.000 2.736 56 S HA 0.266 4.736 4.470 -0.000 0.000 0.285 56 S C 0.256 174.840 174.600 -0.027 0.000 1.163 56 S CA -0.735 57.519 58.200 0.090 0.000 1.025 56 S CB 1.459 64.862 63.200 0.337 0.000 1.030 56 S HN 0.039 nan 8.310 nan 0.000 0.486 57 K N 2.562 122.990 120.400 0.047 0.000 2.097 57 K HA -0.061 4.259 4.320 -0.000 0.000 0.206 57 K C 1.710 178.294 176.600 -0.025 0.000 1.049 57 K CA 1.221 57.518 56.287 0.017 0.000 0.933 57 K CB -0.184 32.392 32.500 0.127 0.000 0.717 57 K HN 0.547 nan 8.250 nan 0.000 0.442 58 L N 0.693 121.947 121.223 0.052 0.000 2.056 58 L HA -0.010 4.330 4.340 -0.000 0.000 0.207 58 L C 2.077 178.621 176.870 -0.543 0.000 1.078 58 L CA 1.826 56.624 54.840 -0.071 0.000 0.749 58 L CB -0.975 41.133 42.059 0.081 0.000 0.901 58 L HN 0.165 nan 8.230 nan 0.000 0.433 59 G N -0.748 107.603 108.800 -0.748 0.000 2.446 59 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.217 59 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.217 59 G C 1.633 175.979 174.900 -0.924 0.000 1.168 59 G CA 1.066 45.300 45.100 -1.443 0.000 0.771 59 G HN 0.645 nan 8.290 nan 0.000 0.551 60 A N 1.338 123.753 122.820 -0.674 0.000 1.873 60 A HA 0.099 4.419 4.320 -0.000 0.000 0.218 60 A C 2.882 180.247 177.584 -0.364 0.000 1.193 60 A CA 2.838 54.520 52.037 -0.592 0.000 0.629 60 A CB -1.075 17.727 19.000 -0.329 0.000 0.826 60 A HN 0.997 nan 8.150 nan 0.000 0.447 61 A N -0.288 122.348 122.820 -0.307 0.000 1.892 61 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 61 A C 2.167 179.582 177.584 -0.282 0.000 1.188 61 A CA 1.766 53.659 52.037 -0.240 0.000 0.631 61 A CB -0.687 18.195 19.000 -0.197 0.000 0.822 61 A HN 0.528 nan 8.150 nan 0.000 0.447 62 I N -0.492 119.810 120.570 -0.447 0.000 2.142 62 I HA -0.223 3.947 4.170 -0.000 0.000 0.240 62 I C 2.361 178.304 176.117 -0.290 0.000 1.078 62 I CA 1.295 62.353 61.300 -0.403 0.000 1.343 62 I CB -0.386 37.191 38.000 -0.706 0.000 1.046 62 I HN 0.163 nan 8.210 nan 0.000 0.405 63 V N 1.071 120.759 119.914 -0.375 0.000 2.380 63 V HA -0.298 3.822 4.120 -0.000 0.000 0.251 63 V C 1.728 177.748 176.094 -0.123 0.000 1.063 63 V CA 1.923 64.073 62.300 -0.250 0.000 1.055 63 V CB -0.898 30.718 31.823 -0.344 0.000 0.657 63 V HN 0.469 nan 8.190 nan 0.000 0.455 64 N N 0.116 118.748 118.700 -0.113 0.000 2.521 64 N HA 0.135 4.875 4.740 -0.000 0.000 0.188 64 N C 1.293 176.763 175.510 -0.067 0.000 1.146 64 N CA 1.009 54.026 53.050 -0.054 0.000 0.893 64 N CB 0.548 39.012 38.487 -0.038 0.000 0.975 64 N HN 0.625 nan 8.380 nan 0.000 0.451 65 G N 0.260 109.015 108.800 -0.075 0.000 2.141 65 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.195 65 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.195 65 G C -0.182 174.706 174.900 -0.020 0.000 1.012 65 G CA -0.302 44.766 45.100 -0.054 0.000 0.696 65 G HN 0.318 nan 8.290 nan 0.000 0.508 66 L N 0.591 121.808 121.223 -0.011 0.000 2.640 66 L HA 0.280 4.620 4.340 -0.000 0.000 0.280 66 L C 1.641 178.641 176.870 0.217 0.000 1.229 66 L CA 1.237 56.102 54.840 0.042 0.000 0.919 66 L CB 0.277 42.318 42.059 -0.029 0.000 1.168 66 L HN 0.312 nan 8.230 nan 0.000 0.496 67 K N 3.215 123.714 120.400 0.166 0.000 2.202 67 K HA 0.164 4.484 4.320 -0.000 0.000 0.201 67 K C -0.119 176.664 176.600 0.305 0.000 1.051 67 K CA 0.394 56.819 56.287 0.230 0.000 0.977 67 K CB 0.115 32.673 32.500 0.098 0.000 0.792 67 K HN 0.637 nan 8.250 nan 0.000 0.469 68 N N 1.090 119.869 118.700 0.131 0.000 2.446 68 N HA 0.160 4.900 4.740 -0.000 0.000 0.265 68 N C -1.624 173.814 175.510 -0.121 0.000 0.975 68 N CA -0.284 52.769 53.050 0.005 0.000 0.928 68 N CB 1.165 39.641 38.487 -0.018 0.000 1.160 68 N HN -0.058 nan 8.380 nan 0.000 0.495 69 F N 5.232 124.829 119.950 -0.588 0.000 2.646 69 F HA 0.408 4.935 4.527 -0.000 0.000 0.364 69 F C -1.937 173.534 175.800 -0.548 0.000 1.137 69 F CA -2.448 55.102 58.000 -0.749 0.000 1.085 69 F CB 1.416 39.483 39.000 -1.556 0.000 1.331 69 F HN 0.310 nan 8.300 nan 0.000 0.472 70 P HA 0.101 nan 4.420 nan 0.000 0.245 70 P C 0.352 177.302 177.300 -0.582 0.000 1.206 70 P CA 0.663 63.382 63.100 -0.635 0.000 0.781 70 P CB 0.458 31.733 31.700 -0.708 0.000 0.994 71 I N 0.840 120.844 120.570 -0.944 0.000 2.396 71 I HA 0.135 4.304 4.170 -0.000 0.000 0.289 71 I C 0.691 176.327 176.117 -0.802 0.000 1.056 71 I CA 0.277 61.091 61.300 -0.810 0.000 1.365 71 I CB 0.222 37.774 38.000 -0.746 0.000 1.407 71 I HN -0.177 nan 8.210 nan 0.000 0.509 72 K N 6.567 126.735 120.400 -0.387 0.000 2.533 72 K HA 0.474 4.794 4.320 -0.000 0.000 0.272 72 K C -2.722 173.805 176.600 -0.122 0.000 0.985 72 K CA -1.909 54.244 56.287 -0.224 0.000 0.876 72 K CB 1.861 34.260 32.500 -0.168 0.000 1.452 72 K HN 0.114 nan 8.250 nan 0.000 0.439 73 P HA -0.067 nan 4.420 nan 0.000 0.262 73 P C 0.534 177.819 177.300 -0.026 0.000 1.182 73 P CA 1.240 64.320 63.100 -0.034 0.000 0.761 73 P CB 0.317 32.018 31.700 0.003 0.000 0.795 74 G N 1.438 110.225 108.800 -0.021 0.000 2.205 74 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.261 74 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.261 74 G C 0.225 175.122 174.900 -0.005 0.000 0.980 74 G CA -0.158 44.942 45.100 -0.001 0.000 0.632 74 G HN 0.493 nan 8.290 nan 0.000 0.533 75 K N 1.259 121.642 120.400 -0.028 0.000 2.202 75 K HA 0.496 4.816 4.320 -0.000 0.000 0.264 75 K C 0.763 177.361 176.600 -0.003 0.000 1.010 75 K CA 0.459 56.736 56.287 -0.017 0.000 0.940 75 K CB 1.262 33.731 32.500 -0.052 0.000 0.983 75 K HN 0.636 nan 8.250 nan 0.000 0.475 76 S N -0.233 115.489 115.700 0.037 0.000 2.489 76 S HA 0.536 5.006 4.470 -0.000 0.000 0.291 76 S C -0.178 174.480 174.600 0.096 0.000 1.151 76 S CA -0.881 57.358 58.200 0.064 0.000 1.082 76 S CB 1.250 64.527 63.200 0.128 0.000 1.019 76 S HN 0.210 nan 8.310 nan 0.000 0.492 77 V N 3.463 123.439 119.914 0.103 0.000 2.531 77 V HA 0.441 4.561 4.120 -0.000 0.000 0.301 77 V C -0.757 175.477 176.094 0.233 0.000 1.034 77 V CA -0.805 61.579 62.300 0.140 0.000 0.865 77 V CB 1.545 33.424 31.823 0.093 0.000 0.995 77 V HN 0.914 nan 8.190 nan 0.000 0.424 78 L N 5.673 127.043 121.223 0.246 0.000 2.261 78 L HA 0.501 4.841 4.340 -0.000 0.000 0.289 78 L C -1.121 175.912 176.870 0.273 0.000 1.059 78 L CA -0.042 54.953 54.840 0.258 0.000 0.816 78 L CB 0.470 42.647 42.059 0.197 0.000 1.191 78 L HN 0.644 nan 8.230 nan 0.000 0.431 79 Y N 6.173 126.565 120.300 0.153 0.000 2.417 79 Y HA 0.491 5.041 4.550 -0.000 0.000 0.336 79 Y C -0.936 175.052 175.900 0.146 0.000 0.961 79 Y CA -1.247 56.964 58.100 0.185 0.000 1.215 79 Y CB 0.837 39.375 38.460 0.130 0.000 1.120 79 Y HN 0.509 nan 8.280 nan 0.000 0.499 80 L N 5.926 127.414 121.223 0.441 0.000 2.261 80 L HA 0.491 4.831 4.340 -0.000 0.000 0.289 80 L C 0.872 177.984 176.870 0.403 0.000 1.059 80 L CA -0.248 54.782 54.840 0.316 0.000 0.816 80 L CB 0.825 43.002 42.059 0.197 0.000 1.191 80 L HN 0.974 nan 8.230 nan 0.000 0.431 81 G N 2.925 111.920 108.800 0.325 0.000 2.215 81 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.198 81 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.198 81 G C 0.536 175.592 174.900 0.259 0.000 1.047 81 G CA 0.084 45.359 45.100 0.291 0.000 0.747 81 G HN 0.716 nan 8.290 nan 0.000 0.495 82 I N -0.105 120.458 120.570 -0.011 0.000 2.567 82 I HA 0.035 4.205 4.170 -0.000 0.000 0.257 82 I C 2.539 178.500 176.117 -0.260 0.000 1.184 82 I CA 1.953 62.920 61.300 -0.554 0.000 1.451 82 I CB 0.042 37.676 38.000 -0.609 0.000 1.089 82 I HN 0.435 nan 8.210 nan 0.000 0.441 83 A N -0.430 122.352 122.820 -0.063 0.000 2.168 83 A HA -0.038 4.282 4.320 -0.000 0.000 0.215 83 A C 1.460 179.073 177.584 0.048 0.000 1.152 83 A CA 0.746 52.780 52.037 -0.005 0.000 0.716 83 A CB -0.424 18.591 19.000 0.026 0.000 0.794 83 A HN 0.452 nan 8.150 nan 0.000 0.465 84 S N -0.264 115.488 115.700 0.087 0.000 2.499 84 S HA 0.488 4.958 4.470 -0.000 0.000 0.275 84 S C 0.866 175.536 174.600 0.116 0.000 1.257 84 S CA 0.410 58.685 58.200 0.125 0.000 1.050 84 S CB -0.233 63.071 63.200 0.174 0.000 0.937 84 S HN 2.011 nan 8.310 nan 0.000 0.490 85 G N 3.948 112.799 108.800 0.085 0.000 2.601 85 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.252 85 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.252 85 G C 0.593 175.443 174.900 -0.084 0.000 1.294 85 G CA 0.455 45.577 45.100 0.037 0.000 0.912 85 G HN 1.756 nan 8.290 nan 0.000 0.574 86 T N -3.420 111.041 114.554 -0.155 0.000 3.069 86 T HA 0.325 4.675 4.350 -0.000 0.000 0.252 86 T C 2.072 176.692 174.700 -0.133 0.000 1.053 86 T CA 1.474 63.324 62.100 -0.417 0.000 0.964 86 T CB 0.171 68.766 68.868 -0.454 0.000 1.005 86 T HN 0.738 nan 8.240 nan 0.000 0.532 87 T N 2.504 117.088 114.554 0.051 0.000 2.699 87 T HA -0.070 4.280 4.350 -0.000 0.000 0.268 87 T C 2.412 177.124 174.700 0.019 0.000 1.036 87 T CA 1.574 63.751 62.100 0.130 0.000 1.147 87 T CB -0.724 68.261 68.868 0.196 0.000 0.862 87 T HN 0.626 nan 8.240 nan 0.000 0.446 88 A N 1.867 124.666 122.820 -0.036 0.000 1.902 88 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 88 A C 2.610 180.095 177.584 -0.165 0.000 1.181 88 A CA 2.289 54.243 52.037 -0.139 0.000 0.623 88 A CB -0.990 17.799 19.000 -0.352 0.000 0.818 88 A HN 0.633 nan 8.150 nan 0.000 0.443 89 S N -0.581 115.000 115.700 -0.198 0.000 2.368 89 S HA -0.259 4.211 4.470 -0.000 0.000 0.225 89 S C 1.911 176.233 174.600 -0.463 0.000 1.030 89 S CA 1.489 59.519 58.200 -0.283 0.000 0.999 89 S CB -0.943 62.131 63.200 -0.209 0.000 0.844 89 S HN 0.697 nan 8.310 nan 0.000 0.459 90 H N 0.775 119.574 119.070 -0.451 0.000 2.363 90 H HA 0.118 4.674 4.556 -0.000 0.000 0.301 90 H C 2.479 177.499 175.328 -0.514 0.000 1.074 90 H CA 1.456 57.067 56.048 -0.728 0.000 1.354 90 H CB -0.562 28.207 29.762 -1.655 0.000 1.397 90 H HN 0.320 nan 8.280 nan 0.000 0.516 91 V N 0.616 120.393 119.914 -0.228 0.000 2.332 91 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 91 V C 2.776 178.781 176.094 -0.147 0.000 1.055 91 V CA 1.951 64.183 62.300 -0.115 0.000 1.038 91 V CB -0.631 31.179 31.823 -0.022 0.000 0.651 91 V HN 0.393 nan 8.190 nan 0.000 0.450 92 S N -0.378 115.210 115.700 -0.188 0.000 2.370 92 S HA -0.250 4.220 4.470 -0.000 0.000 0.226 92 S C 1.775 176.195 174.600 -0.301 0.000 1.033 92 S CA 1.954 60.009 58.200 -0.242 0.000 1.011 92 S CB -0.451 62.595 63.200 -0.256 0.000 0.852 92 S HN 0.653 nan 8.310 nan 0.000 0.457 93 D N 1.158 121.385 120.400 -0.288 0.000 2.097 93 D HA -0.048 4.592 4.640 -0.000 0.000 0.195 93 D C 1.924 178.120 176.300 -0.173 0.000 0.989 93 D CA 1.315 55.161 54.000 -0.257 0.000 0.827 93 D CB -0.443 40.232 40.800 -0.208 0.000 0.966 93 D HN 0.477 nan 8.370 nan 0.000 0.456 94 I N 0.853 121.345 120.570 -0.129 0.000 2.142 94 I HA -0.223 3.947 4.170 -0.000 0.000 0.240 94 I C 2.586 178.651 176.117 -0.087 0.000 1.078 94 I CA 0.939 62.206 61.300 -0.056 0.000 1.343 94 I CB -0.363 37.636 38.000 -0.003 0.000 1.046 94 I HN -0.036 nan 8.210 nan 0.000 0.405 95 V N -0.447 119.392 119.914 -0.125 0.000 2.626 95 V HA 0.197 4.317 4.120 -0.000 0.000 0.252 95 V C 1.250 177.272 176.094 -0.121 0.000 1.067 95 V CA 0.628 62.859 62.300 -0.115 0.000 1.081 95 V CB -1.664 30.094 31.823 -0.109 0.000 0.686 95 V HN 0.609 nan 8.190 nan 0.000 0.468 96 G N -0.807 107.868 108.800 -0.208 0.000 2.750 96 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.228 96 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.228 96 G C -0.164 174.590 174.900 -0.243 0.000 1.367 96 G CA 0.196 45.127 45.100 -0.280 0.000 0.871 96 G HN 0.536 nan 8.290 nan 0.000 0.560 97 W N -0.195 121.088 121.300 -0.029 0.000 2.595 97 W HA 0.171 4.831 4.660 -0.000 0.000 0.257 97 W C 2.427 178.929 176.519 -0.029 0.000 1.267 97 W CA 0.653 57.979 57.345 -0.033 0.000 1.300 97 W CB 0.202 29.645 29.460 -0.028 0.000 1.120 97 W HN 0.508 nan 8.180 nan 0.000 0.618 98 E N -0.256 120.049 120.200 0.174 0.000 2.478 98 E HA 0.098 4.447 4.350 -0.000 0.000 0.194 98 E C 1.245 177.877 176.600 0.053 0.000 1.045 98 E CA 0.369 56.830 56.400 0.103 0.000 0.868 98 E CB -0.057 29.692 29.700 0.081 0.000 0.885 98 E HN 0.171 nan 8.360 nan 0.000 0.505 99 G N 0.599 109.412 108.800 0.021 0.000 2.613 99 G HA2 0.539 4.499 3.960 -0.000 0.000 0.303 99 G HA3 0.539 4.499 3.960 -0.000 0.000 0.303 99 G C -0.679 174.197 174.900 -0.040 0.000 1.312 99 G CA -0.371 44.720 45.100 -0.016 0.000 1.036 99 G HN -0.071 nan 8.290 nan 0.000 0.513 100 K N -1.074 119.278 120.400 -0.080 0.000 2.546 100 K HA 0.540 4.860 4.320 -0.000 0.000 0.264 100 K C -1.691 174.785 176.600 -0.207 0.000 0.937 100 K CA -0.645 55.538 56.287 -0.174 0.000 0.833 100 K CB 2.195 34.555 32.500 -0.234 0.000 1.378 100 K HN 0.370 nan 8.250 nan 0.000 0.432 101 I N 3.520 123.925 120.570 -0.275 0.000 2.468 101 I HA 0.272 4.441 4.170 -0.000 0.000 0.285 101 I C -1.274 174.692 176.117 -0.252 0.000 1.039 101 I CA -0.789 60.415 61.300 -0.161 0.000 1.074 101 I CB 1.239 39.206 38.000 -0.054 0.000 1.228 101 I HN 0.484 nan 8.210 nan 0.000 0.436 102 Y N 4.127 124.438 120.300 0.018 0.000 2.383 102 Y HA 0.520 5.070 4.550 -0.000 0.000 0.344 102 Y C 1.008 176.900 175.900 -0.014 0.000 0.986 102 Y CA -0.563 57.520 58.100 -0.027 0.000 1.175 102 Y CB 1.425 39.845 38.460 -0.066 0.000 1.152 102 Y HN 0.572 nan 8.280 nan 0.000 0.511 103 G N 5.003 113.838 108.800 0.058 0.000 2.347 103 G HA2 0.544 4.504 3.960 -0.000 0.000 0.314 103 G HA3 0.544 4.504 3.960 -0.000 0.000 0.314 103 G C -0.769 174.108 174.900 -0.038 0.000 1.126 103 G CA -0.531 44.566 45.100 -0.004 0.000 0.929 103 G HN 0.436 nan 8.290 nan 0.000 0.441 104 I N 2.258 122.809 120.570 -0.031 0.000 2.321 104 I HA 0.438 4.608 4.170 -0.000 0.000 0.291 104 I C -0.389 175.728 176.117 -0.000 0.000 0.998 104 I CA -0.691 60.544 61.300 -0.109 0.000 1.227 104 I CB 1.417 39.264 38.000 -0.255 0.000 1.368 104 I HN 0.312 nan 8.210 nan 0.000 0.466 105 E N 4.021 124.227 120.200 0.010 0.000 2.293 105 E HA 0.230 4.580 4.350 -0.000 0.000 0.270 105 E C -0.056 176.624 176.600 0.133 0.000 0.879 105 E CA -0.571 55.878 56.400 0.081 0.000 0.756 105 E CB 2.629 32.358 29.700 0.048 0.000 1.208 105 E HN 0.457 nan 8.360 nan 0.000 0.428 106 F N 1.706 121.675 119.950 0.031 0.000 2.219 106 F HA 0.036 4.563 4.527 -0.000 0.000 0.294 106 F C 1.237 177.058 175.800 0.034 0.000 1.086 106 F CA 0.618 58.643 58.000 0.042 0.000 1.330 106 F CB 0.399 39.432 39.000 0.054 0.000 1.047 106 F HN 0.293 nan 8.300 nan 0.000 0.495 107 S N 1.366 117.094 115.700 0.047 0.000 2.474 107 S HA 0.218 4.688 4.470 -0.000 0.000 0.276 107 S C -1.626 172.936 174.600 -0.064 0.000 1.227 107 S CA -1.356 56.815 58.200 -0.048 0.000 1.050 107 S CB 0.916 64.162 63.200 0.077 0.000 0.939 107 S HN -0.035 nan 8.310 nan 0.000 0.490 108 P HA -0.080 nan 4.420 nan 0.000 0.220 108 P C 1.450 178.730 177.300 -0.034 0.000 1.148 108 P CA 0.693 63.753 63.100 -0.067 0.000 0.803 108 P CB 0.103 31.757 31.700 -0.077 0.000 0.782 109 R N -0.020 120.467 120.500 -0.021 0.000 2.062 109 R HA -0.082 4.258 4.340 -0.000 0.000 0.231 109 R C 1.865 178.168 176.300 0.005 0.000 1.136 109 R CA 1.456 57.554 56.100 -0.004 0.000 0.948 109 R CB -0.949 29.356 30.300 0.007 0.000 0.845 109 R HN -0.034 nan 8.270 nan 0.000 0.430 110 V N 1.644 121.568 119.914 0.017 0.000 2.287 110 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 110 V C 2.374 178.474 176.094 0.008 0.000 1.053 110 V CA 1.608 63.923 62.300 0.025 0.000 1.027 110 V CB -0.530 31.323 31.823 0.051 0.000 0.646 110 V HN 0.322 nan 8.190 nan 0.000 0.447 111 L N 0.454 121.676 121.223 -0.001 0.000 2.046 111 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 111 L C 2.684 179.543 176.870 -0.018 0.000 1.077 111 L CA 2.237 57.069 54.840 -0.014 0.000 0.747 111 L CB -0.843 41.204 42.059 -0.021 0.000 0.896 111 L HN 0.369 nan 8.230 nan 0.000 0.432 112 R N -0.408 120.082 120.500 -0.016 0.000 2.092 112 R HA -0.166 4.174 4.340 -0.000 0.000 0.231 112 R C 1.917 178.207 176.300 -0.017 0.000 1.119 112 R CA 1.776 57.866 56.100 -0.017 0.000 0.970 112 R CB -0.454 29.837 30.300 -0.015 0.000 0.864 112 R HN 0.466 nan 8.270 nan 0.000 0.440 113 E N 0.581 120.775 120.200 -0.011 0.000 2.150 113 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 113 E C 1.915 178.504 176.600 -0.019 0.000 0.985 113 E CA 0.922 57.316 56.400 -0.011 0.000 0.814 113 E CB -0.033 29.668 29.700 0.002 0.000 0.752 113 E HN 0.232 nan 8.360 nan 0.000 0.466 114 L N 0.339 121.551 121.223 -0.019 0.000 2.109 114 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 114 L C 2.065 178.908 176.870 -0.045 0.000 1.086 114 L CA 1.075 55.897 54.840 -0.030 0.000 0.760 114 L CB -0.036 42.005 42.059 -0.029 0.000 0.910 114 L HN -0.073 nan 8.230 nan 0.000 0.437 115 V N 0.661 120.551 119.914 -0.039 0.000 2.295 115 V HA -0.180 3.940 4.120 -0.000 0.000 0.246 115 V C -0.021 176.045 176.094 -0.048 0.000 1.049 115 V CA 2.066 64.341 62.300 -0.041 0.000 1.024 115 V CB -1.946 29.858 31.823 -0.031 0.000 0.648 115 V HN 0.350 nan 8.190 nan 0.000 0.447 116 P HA -0.188 nan 4.420 nan 0.000 0.216 116 P C 1.772 179.021 177.300 -0.085 0.000 1.157 116 P CA 1.783 64.847 63.100 -0.059 0.000 0.880 116 P CB -0.097 31.569 31.700 -0.057 0.000 0.791 117 I N -1.429 119.078 120.570 -0.105 0.000 2.439 117 I HA -0.122 4.048 4.170 -0.000 0.000 0.251 117 I C 1.811 177.841 176.117 -0.144 0.000 1.139 117 I CA 1.175 62.376 61.300 -0.165 0.000 1.438 117 I CB -0.330 37.561 38.000 -0.181 0.000 1.085 117 I HN -0.095 nan 8.210 nan 0.000 0.427 118 V N -3.757 116.099 119.914 -0.095 0.000 3.528 118 V HA 0.197 4.316 4.120 -0.000 0.000 0.294 118 V C 1.666 177.727 176.094 -0.056 0.000 1.404 118 V CA -0.048 62.204 62.300 -0.081 0.000 1.065 118 V CB 0.043 31.818 31.823 -0.080 0.000 0.904 118 V HN 0.228 nan 8.190 nan 0.000 0.435 119 E N 1.192 121.363 120.200 -0.049 0.000 2.095 119 E HA -0.286 4.064 4.350 -0.000 0.000 0.212 119 E C 2.061 178.660 176.600 -0.002 0.000 1.044 119 E CA 2.448 58.831 56.400 -0.027 0.000 0.857 119 E CB 0.017 29.698 29.700 -0.032 0.000 0.764 119 E HN 0.658 nan 8.360 nan 0.000 0.462 120 E N 0.054 120.254 120.200 0.000 0.000 2.274 120 E HA -0.091 4.259 4.350 -0.000 0.000 0.194 120 E C 0.437 177.110 176.600 0.121 0.000 0.996 120 E CA 0.522 56.952 56.400 0.050 0.000 0.840 120 E CB -0.025 29.694 29.700 0.032 0.000 0.772 120 E HN 0.200 nan 8.360 nan 0.000 0.491 121 R N 1.835 122.357 120.500 0.037 0.000 2.893 121 R HA 0.179 4.519 4.340 -0.000 0.000 0.243 121 R C 1.038 177.370 176.300 0.054 0.000 1.481 121 R CA -0.122 55.972 56.100 -0.010 0.000 1.250 121 R CB 0.286 30.512 30.300 -0.122 0.000 1.213 121 R HN -0.087 nan 8.270 nan 0.000 0.609 122 R N 1.328 121.985 120.500 0.263 0.000 2.323 122 R HA -0.055 4.285 4.340 -0.000 0.000 0.198 122 R C 0.878 177.285 176.300 0.178 0.000 0.988 122 R CA 0.430 56.659 56.100 0.214 0.000 1.041 122 R CB 0.074 30.494 30.300 0.200 0.000 0.926 122 R HN 0.525 nan 8.270 nan 0.000 0.476 123 N N 0.762 119.544 118.700 0.137 0.000 2.461 123 N HA -0.030 4.710 4.740 -0.000 0.000 0.188 123 N C 0.317 175.763 175.510 -0.107 0.000 1.134 123 N CA 0.286 53.332 53.050 -0.006 0.000 0.878 123 N CB 0.061 38.497 38.487 -0.085 0.000 0.972 123 N HN 0.153 nan 8.380 nan 0.000 0.456 124 I N 1.095 121.609 120.570 -0.093 0.000 2.354 124 I HA 0.321 4.491 4.170 -0.000 0.000 0.292 124 I C -0.342 175.719 176.117 -0.093 0.000 0.989 124 I CA -0.786 60.445 61.300 -0.115 0.000 1.188 124 I CB 1.518 39.450 38.000 -0.114 0.000 1.342 124 I HN -0.156 nan 8.210 nan 0.000 0.457 125 I N 8.534 129.035 120.570 -0.115 0.000 2.388 125 I HA 0.293 4.463 4.170 -0.000 0.000 0.281 125 I C -2.383 173.721 176.117 -0.021 0.000 1.046 125 I CA -1.841 59.424 61.300 -0.058 0.000 1.187 125 I CB 0.970 38.933 38.000 -0.061 0.000 1.351 125 I HN 0.240 nan 8.210 nan 0.000 0.472 126 P HA 0.358 nan 4.420 nan 0.000 0.282 126 P C -0.636 176.652 177.300 -0.019 0.000 1.262 126 P CA 0.023 63.102 63.100 -0.034 0.000 0.773 126 P CB 0.742 32.417 31.700 -0.041 0.000 0.879 127 I N 3.235 123.784 120.570 -0.035 0.000 2.498 127 I HA 0.269 4.439 4.170 -0.000 0.000 0.290 127 I C -0.212 175.868 176.117 -0.063 0.000 1.032 127 I CA -1.205 60.068 61.300 -0.045 0.000 1.073 127 I CB 2.096 40.052 38.000 -0.074 0.000 1.251 127 I HN 0.140 nan 8.210 nan 0.000 0.426 128 L N 5.746 126.950 121.223 -0.032 0.000 2.360 128 L HA 0.711 5.051 4.340 -0.000 0.000 0.276 128 L C 0.246 177.123 176.870 0.012 0.000 1.121 128 L CA 0.825 55.652 54.840 -0.021 0.000 0.845 128 L CB 0.410 42.453 42.059 -0.028 0.000 1.143 128 L HN 0.745 nan 8.230 nan 0.000 0.452 129 G N 3.091 111.921 108.800 0.051 0.000 2.632 129 G HA2 0.275 4.235 3.960 -0.000 0.000 0.292 129 G HA3 0.275 4.235 3.960 -0.000 0.000 0.292 129 G C -2.102 173.004 174.900 0.345 0.000 1.465 129 G CA -0.647 44.569 45.100 0.193 0.000 0.824 129 G HN 0.433 nan 8.290 nan 0.000 0.509 130 D N 0.861 121.543 120.400 0.470 0.000 2.412 130 D HA 0.509 5.149 4.640 -0.000 0.000 0.224 130 D C 1.327 177.869 176.300 0.403 0.000 1.093 130 D CA 0.119 54.399 54.000 0.467 0.000 0.850 130 D CB 1.504 42.556 40.800 0.420 0.000 1.046 130 D HN 0.482 nan 8.370 nan 0.000 0.507 131 A N 2.901 125.916 122.820 0.325 0.000 2.076 131 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 131 A C 2.008 179.710 177.584 0.196 0.000 1.160 131 A CA 2.084 54.312 52.037 0.318 0.000 0.653 131 A CB -0.702 18.423 19.000 0.210 0.000 0.801 131 A HN 0.658 nan 8.150 nan 0.000 0.455 132 T N -2.356 112.263 114.554 0.108 0.000 2.962 132 T HA -0.018 4.332 4.350 -0.000 0.000 0.270 132 T C 0.844 175.563 174.700 0.031 0.000 1.088 132 T CA 1.353 63.480 62.100 0.045 0.000 1.127 132 T CB -0.265 68.604 68.868 0.001 0.000 0.883 132 T HN 0.484 nan 8.240 nan 0.000 0.493 133 K N 1.825 122.257 120.400 0.054 0.000 2.800 133 K HA 0.283 4.603 4.320 -0.000 0.000 0.185 133 K C -2.216 174.301 176.600 -0.138 0.000 1.082 133 K CA -1.962 54.316 56.287 -0.015 0.000 0.978 133 K CB 1.638 34.150 32.500 0.020 0.000 1.364 133 K HN 0.129 nan 8.250 nan 0.000 0.592 134 P HA -0.196 nan 4.420 nan 0.000 0.219 134 P C 0.636 177.548 177.300 -0.647 0.000 1.146 134 P CA 1.142 63.926 63.100 -0.526 0.000 0.808 134 P CB 0.399 32.036 31.700 -0.105 0.000 0.779 135 E N 0.419 120.416 120.200 -0.339 0.000 2.265 135 E HA -0.157 4.193 4.350 -0.000 0.000 0.196 135 E C 1.769 178.269 176.600 -0.168 0.000 0.996 135 E CA 0.766 57.033 56.400 -0.222 0.000 0.832 135 E CB -0.340 29.266 29.700 -0.158 0.000 0.756 135 E HN 0.527 nan 8.360 nan 0.000 0.491 136 E N -0.073 120.008 120.200 -0.199 0.000 2.268 136 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 136 E C 0.758 177.388 176.600 0.051 0.000 0.995 136 E CA 0.779 57.152 56.400 -0.044 0.000 0.836 136 E CB -0.165 29.559 29.700 0.040 0.000 0.763 136 E HN 0.494 nan 8.360 nan 0.000 0.491 137 Y N -1.347 119.016 120.300 0.105 0.000 2.658 137 Y HA 0.421 4.971 4.550 -0.000 0.000 0.276 137 Y C 1.611 177.546 175.900 0.058 0.000 1.167 137 Y CA -0.790 57.344 58.100 0.056 0.000 1.230 137 Y CB -0.089 38.376 38.460 0.007 0.000 1.144 137 Y HN -0.191 nan 8.280 nan 0.000 0.529 138 R N 2.321 122.911 120.500 0.150 0.000 2.091 138 R HA -0.163 4.177 4.340 -0.000 0.000 0.238 138 R C 2.053 178.427 176.300 0.123 0.000 1.136 138 R CA 1.995 58.218 56.100 0.205 0.000 0.959 138 R CB -0.859 29.503 30.300 0.102 0.000 0.856 138 R HN 0.453 nan 8.270 nan 0.000 0.437 139 A N -0.029 122.842 122.820 0.084 0.000 2.070 139 A HA 0.002 4.322 4.320 -0.000 0.000 0.220 139 A C 1.931 179.541 177.584 0.043 0.000 1.159 139 A CA 1.357 53.429 52.037 0.058 0.000 0.656 139 A CB -0.324 18.708 19.000 0.053 0.000 0.800 139 A HN 0.391 nan 8.150 nan 0.000 0.453 140 L N -1.206 120.038 121.223 0.035 0.000 2.664 140 L HA 0.215 4.555 4.340 -0.000 0.000 0.233 140 L C -0.512 176.265 176.870 -0.156 0.000 1.113 140 L CA -0.105 54.741 54.840 0.009 0.000 0.896 140 L CB 0.514 42.604 42.059 0.052 0.000 1.163 140 L HN 0.044 nan 8.230 nan 0.000 0.497 141 V N -0.346 119.379 119.914 -0.314 0.000 2.656 141 V HA 0.412 4.532 4.120 -0.000 0.000 0.307 141 V C 0.201 175.993 176.094 -0.502 0.000 1.051 141 V CA -0.626 61.163 62.300 -0.851 0.000 0.893 141 V CB 2.057 33.294 31.823 -0.977 0.000 0.999 141 V HN 0.233 nan 8.190 nan 0.000 0.426 142 T N 1.066 115.316 114.554 -0.507 0.000 2.910 142 T HA 0.513 4.863 4.350 -0.000 0.000 0.279 142 T C -0.100 174.618 174.700 0.031 0.000 0.989 142 T CA -0.966 61.088 62.100 -0.076 0.000 0.968 142 T CB 0.983 69.893 68.868 0.070 0.000 1.135 142 T HN 0.402 nan 8.240 nan 0.000 0.562 143 K N 1.240 121.721 120.400 0.135 0.000 2.489 143 K HA 0.331 4.651 4.320 -0.000 0.000 0.278 143 K C 0.185 176.886 176.600 0.168 0.000 1.000 143 K CA -0.105 56.284 56.287 0.170 0.000 1.012 143 K CB 0.615 33.194 32.500 0.133 0.000 0.903 143 K HN 0.646 nan 8.250 nan 0.000 0.485 144 V N -1.212 118.814 119.914 0.187 0.000 3.001 144 V HA 0.298 4.418 4.120 -0.000 0.000 0.314 144 V C 0.558 176.749 176.094 0.162 0.000 1.099 144 V CA -0.811 61.603 62.300 0.189 0.000 0.989 144 V CB 1.920 33.874 31.823 0.219 0.000 1.040 144 V HN 0.569 nan 8.190 nan 0.000 0.434 145 D N 0.742 121.227 120.400 0.141 0.000 2.194 145 D HA 0.123 4.763 4.640 -0.000 0.000 0.204 145 D C 0.413 176.806 176.300 0.155 0.000 0.964 145 D CA 1.398 55.476 54.000 0.130 0.000 0.846 145 D CB 0.729 41.585 40.800 0.094 0.000 0.962 145 D HN 0.420 nan 8.370 nan 0.000 0.490 146 V N 1.004 121.006 119.914 0.147 0.000 2.932 146 V HA 0.332 4.452 4.120 -0.000 0.000 0.307 146 V C -0.495 175.695 176.094 0.160 0.000 1.147 146 V CA -0.803 61.586 62.300 0.148 0.000 0.951 146 V CB 3.036 34.907 31.823 0.081 0.000 1.031 146 V HN -0.140 nan 8.190 nan 0.000 0.426 147 I N 3.856 124.520 120.570 0.156 0.000 2.377 147 I HA 0.485 4.655 4.170 -0.000 0.000 0.293 147 I C -1.092 175.087 176.117 0.102 0.000 0.987 147 I CA -0.387 61.001 61.300 0.147 0.000 1.185 147 I CB 1.597 39.691 38.000 0.157 0.000 1.341 147 I HN 0.571 nan 8.210 nan 0.000 0.455 148 F N 6.254 126.152 119.950 -0.088 0.000 2.482 148 F HA 0.466 4.993 4.527 -0.000 0.000 0.331 148 F C -0.230 175.442 175.800 -0.213 0.000 1.115 148 F CA -0.299 57.565 58.000 -0.227 0.000 0.955 148 F CB 1.283 39.988 39.000 -0.492 0.000 1.136 148 F HN 0.454 nan 8.300 nan 0.000 0.452 149 E N 4.570 124.382 120.200 -0.646 0.000 2.256 149 E HA 0.241 4.591 4.350 -0.000 0.000 0.268 149 E C -2.066 174.354 176.600 -0.299 0.000 0.877 149 E CA -0.661 55.580 56.400 -0.266 0.000 0.757 149 E CB 1.516 31.139 29.700 -0.128 0.000 1.183 149 E HN 0.588 nan 8.360 nan 0.000 0.418 150 D N 4.425 124.838 120.400 0.022 0.000 2.429 150 D HA 0.265 4.904 4.640 -0.000 0.000 0.255 150 D C -1.870 174.516 176.300 0.144 0.000 1.257 150 D CA -0.313 53.755 54.000 0.114 0.000 0.890 150 D CB 1.046 42.032 40.800 0.310 0.000 1.267 150 D HN 0.152 nan 8.370 nan 0.000 0.521 151 V N 2.073 122.037 119.914 0.084 0.000 2.488 151 V HA 0.612 4.732 4.120 -0.000 0.000 0.293 151 V C 0.329 176.451 176.094 0.047 0.000 1.027 151 V CA -0.989 61.355 62.300 0.073 0.000 0.862 151 V CB 1.589 33.447 31.823 0.058 0.000 1.008 151 V HN 0.592 nan 8.190 nan 0.000 0.428 152 A N 5.218 128.069 122.820 0.051 0.000 3.056 152 A HA 0.596 4.916 4.320 -0.000 0.000 0.274 152 A C 0.179 177.768 177.584 0.007 0.000 1.661 152 A CA -0.044 52.014 52.037 0.034 0.000 1.363 152 A CB -0.216 18.816 19.000 0.053 0.000 1.139 152 A HN 0.795 nan 8.150 nan 0.000 0.598 153 Q N 0.665 120.462 119.800 -0.005 0.000 2.421 153 Q HA 0.303 4.643 4.340 -0.000 0.000 0.280 153 Q C -2.130 173.855 176.000 -0.024 0.000 1.085 153 Q CA -2.059 53.730 55.803 -0.022 0.000 0.807 153 Q CB 2.511 31.228 28.738 -0.036 0.000 1.405 153 Q HN 0.206 nan 8.270 nan 0.000 0.419 154 P HA -0.137 nan 4.420 nan 0.000 0.218 154 P C 0.851 178.133 177.300 -0.029 0.000 1.149 154 P CA 1.385 64.468 63.100 -0.029 0.000 0.817 154 P CB 0.081 31.763 31.700 -0.030 0.000 0.785 155 T N -3.083 111.453 114.554 -0.030 0.000 3.273 155 T HA 0.058 4.408 4.350 -0.000 0.000 0.254 155 T C 1.500 176.185 174.700 -0.024 0.000 1.002 155 T CA -0.394 61.688 62.100 -0.029 0.000 0.913 155 T CB -0.878 67.972 68.868 -0.030 0.000 1.056 155 T HN 0.284 nan 8.240 nan 0.000 0.576 156 Q N 0.893 120.680 119.800 -0.022 0.000 2.181 156 Q HA -0.082 4.258 4.340 -0.000 0.000 0.205 156 Q C 2.303 178.289 176.000 -0.023 0.000 0.980 156 Q CA 1.498 57.291 55.803 -0.016 0.000 0.862 156 Q CB -0.698 28.032 28.738 -0.012 0.000 0.905 156 Q HN 0.594 nan 8.270 nan 0.000 0.429 157 A N 2.206 125.002 122.820 -0.040 0.000 1.877 157 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 157 A C 2.163 179.747 177.584 0.001 0.000 1.186 157 A CA 1.724 53.738 52.037 -0.038 0.000 0.620 157 A CB -0.608 18.351 19.000 -0.068 0.000 0.822 157 A HN 0.453 nan 8.150 nan 0.000 0.443 158 K N -0.141 120.248 120.400 -0.019 0.000 2.097 158 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 158 K C 1.800 178.384 176.600 -0.026 0.000 1.049 158 K CA 1.584 57.850 56.287 -0.034 0.000 0.933 158 K CB -0.382 32.092 32.500 -0.043 0.000 0.717 158 K HN 0.491 nan 8.250 nan 0.000 0.442 159 I N 1.077 121.645 120.570 -0.004 0.000 2.151 159 I HA -0.309 3.861 4.170 -0.000 0.000 0.243 159 I C 2.385 178.532 176.117 0.051 0.000 1.080 159 I CA 0.847 62.161 61.300 0.024 0.000 1.339 159 I CB -0.341 37.680 38.000 0.035 0.000 1.039 159 I HN 0.260 nan 8.210 nan 0.000 0.409 160 L N 0.996 122.256 121.223 0.061 0.000 2.017 160 L HA -0.187 4.152 4.340 -0.000 0.000 0.208 160 L C 2.324 179.309 176.870 0.193 0.000 1.073 160 L CA 1.857 56.772 54.840 0.123 0.000 0.745 160 L CB -0.459 41.655 42.059 0.091 0.000 0.894 160 L HN 0.105 nan 8.230 nan 0.000 0.432 161 I N -0.327 120.309 120.570 0.110 0.000 2.163 161 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 161 I C 2.037 177.961 176.117 -0.323 0.000 1.085 161 I CA 1.496 62.667 61.300 -0.215 0.000 1.347 161 I CB -0.567 37.216 38.000 -0.362 0.000 1.044 161 I HN 0.283 nan 8.210 nan 0.000 0.408 162 D N 0.593 120.886 120.400 -0.179 0.000 2.117 162 D HA -0.149 4.491 4.640 -0.000 0.000 0.198 162 D C 1.937 178.169 176.300 -0.113 0.000 0.982 162 D CA 1.077 54.975 54.000 -0.170 0.000 0.828 162 D CB -0.484 40.251 40.800 -0.108 0.000 0.967 162 D HN 0.338 nan 8.370 nan 0.000 0.464 163 N N 0.419 119.129 118.700 0.018 0.000 2.244 163 N HA -0.086 4.654 4.740 -0.000 0.000 0.183 163 N C 1.707 177.302 175.510 0.143 0.000 1.016 163 N CA 0.951 54.091 53.050 0.149 0.000 0.866 163 N CB 0.116 38.772 38.487 0.282 0.000 0.980 163 N HN 0.090 nan 8.380 nan 0.000 0.430 164 A N 1.713 124.607 122.820 0.124 0.000 1.898 164 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 164 A C 2.142 179.765 177.584 0.066 0.000 1.181 164 A CA 1.106 53.261 52.037 0.197 0.000 0.620 164 A CB -0.255 19.009 19.000 0.440 0.000 0.819 164 A HN 0.179 nan 8.150 nan 0.000 0.442 165 K N -0.266 120.047 120.400 -0.146 0.000 2.063 165 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 165 K C 2.226 178.727 176.600 -0.165 0.000 1.048 165 K CA 1.299 57.495 56.287 -0.153 0.000 0.928 165 K CB -0.276 32.053 32.500 -0.285 0.000 0.713 165 K HN 0.458 nan 8.250 nan 0.000 0.442 166 A N -0.246 122.397 122.820 -0.295 0.000 1.930 166 A HA -0.068 4.252 4.320 -0.000 0.000 0.215 166 A C 1.377 178.576 177.584 -0.641 0.000 1.176 166 A CA 1.081 52.749 52.037 -0.614 0.000 0.632 166 A CB -0.191 18.187 19.000 -1.037 0.000 0.819 166 A HN 0.362 nan 8.150 nan 0.000 0.445 167 Y N -2.770 117.554 120.300 0.040 0.000 2.425 167 Y HA 0.371 4.921 4.550 -0.000 0.000 0.261 167 Y C 0.222 176.174 175.900 0.086 0.000 1.084 167 Y CA -0.948 57.186 58.100 0.056 0.000 1.248 167 Y CB 0.589 39.090 38.460 0.069 0.000 1.270 167 Y HN 0.167 nan 8.280 nan 0.000 0.524 168 L N 2.895 124.257 121.223 0.232 0.000 2.319 168 L HA 0.251 4.591 4.340 -0.000 0.000 0.280 168 L C 0.052 177.013 176.870 0.152 0.000 1.099 168 L CA -0.642 54.326 54.840 0.213 0.000 0.828 168 L CB 0.361 42.572 42.059 0.255 0.000 1.150 168 L HN -0.005 nan 8.230 nan 0.000 0.442 169 K N 5.232 125.711 120.400 0.132 0.000 2.469 169 K HA 0.094 4.414 4.320 -0.000 0.000 0.274 169 K C 0.046 176.684 176.600 0.062 0.000 0.983 169 K CA -0.253 56.088 56.287 0.090 0.000 0.974 169 K CB 0.271 32.822 32.500 0.084 0.000 0.913 169 K HN 0.492 nan 8.250 nan 0.000 0.493 170 R N 0.882 121.401 120.500 0.033 0.000 2.583 170 R HA -0.081 4.259 4.340 -0.000 0.000 0.274 170 R C 1.206 177.494 176.300 -0.020 0.000 0.998 170 R CA 1.161 57.258 56.100 -0.005 0.000 1.081 170 R CB -0.055 30.236 30.300 -0.015 0.000 0.940 170 R HN 1.080 nan 8.270 nan 0.000 0.413 171 G N 1.527 110.286 108.800 -0.068 0.000 2.245 171 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.264 171 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.264 171 G C 0.617 175.402 174.900 -0.191 0.000 0.985 171 G CA 0.256 45.286 45.100 -0.116 0.000 0.625 171 G HN 0.905 nan 8.290 nan 0.000 0.536 172 G N -1.014 107.736 108.800 -0.083 0.000 2.651 172 G HA2 0.532 4.492 3.960 -0.000 0.000 0.260 172 G HA3 0.532 4.492 3.960 -0.000 0.000 0.260 172 G C -0.467 174.348 174.900 -0.141 0.000 1.216 172 G CA -0.387 44.707 45.100 -0.009 0.000 0.913 172 G HN 0.340 nan 8.290 nan 0.000 0.535 173 Y N -1.389 118.947 120.300 0.060 0.000 2.549 173 Y HA 0.602 5.152 4.550 -0.000 0.000 0.339 173 Y C 0.817 176.710 175.900 -0.011 0.000 1.053 173 Y CA -0.197 57.914 58.100 0.017 0.000 1.105 173 Y CB 2.504 40.956 38.460 -0.013 0.000 1.258 173 Y HN 0.745 nan 8.280 nan 0.000 0.478 174 G N 1.643 110.465 108.800 0.037 0.000 2.481 174 G HA2 0.732 4.692 3.960 -0.000 0.000 0.315 174 G HA3 0.732 4.692 3.960 -0.000 0.000 0.315 174 G C -1.431 173.423 174.900 -0.078 0.000 1.231 174 G CA -1.017 44.033 45.100 -0.083 0.000 0.968 174 G HN 0.440 nan 8.290 nan 0.000 0.482 175 M N 1.464 121.002 119.600 -0.104 0.000 2.386 175 M HA 0.531 5.011 4.480 -0.000 0.000 0.293 175 M C -1.289 174.779 176.300 -0.386 0.000 1.120 175 M CA -0.624 54.586 55.300 -0.149 0.000 0.909 175 M CB 3.037 35.642 32.600 0.009 0.000 1.661 175 M HN 0.447 nan 8.290 nan 0.000 0.452 176 I N 1.940 122.338 120.570 -0.287 0.000 2.586 176 I HA 0.674 4.844 4.170 -0.000 0.000 0.288 176 I C -1.193 174.842 176.117 -0.135 0.000 1.147 176 I CA -0.415 60.713 61.300 -0.286 0.000 1.047 176 I CB 1.531 39.438 38.000 -0.155 0.000 1.244 176 I HN 0.882 nan 8.210 nan 0.000 0.429 177 A N 7.603 130.306 122.820 -0.195 0.000 2.279 177 A HA 0.618 4.938 4.320 -0.000 0.000 0.306 177 A C -0.786 176.849 177.584 0.085 0.000 1.300 177 A CA -0.352 51.685 52.037 0.001 0.000 0.925 177 A CB 0.531 19.570 19.000 0.065 0.000 1.152 177 A HN 0.469 nan 8.150 nan 0.000 0.544 178 V N 4.082 124.086 119.914 0.150 0.000 2.350 178 V HA 0.228 4.348 4.120 -0.000 0.000 0.276 178 V C 0.493 176.627 176.094 0.065 0.000 1.028 178 V CA -0.570 61.836 62.300 0.177 0.000 0.860 178 V CB 1.225 33.276 31.823 0.380 0.000 0.990 178 V HN 0.870 nan 8.190 nan 0.000 0.453 179 K N 3.290 123.598 120.400 -0.152 0.000 2.273 179 K HA 0.205 4.525 4.320 -0.000 0.000 0.287 179 K C 1.396 177.902 176.600 -0.156 0.000 1.089 179 K CA 0.040 56.037 56.287 -0.482 0.000 0.909 179 K CB 0.785 33.067 32.500 -0.365 0.000 1.123 179 K HN 0.723 nan 8.250 nan 0.000 0.473 180 S N 4.335 119.965 115.700 -0.117 0.000 2.368 180 S HA -0.172 4.298 4.470 -0.000 0.000 0.226 180 S C 1.615 176.117 174.600 -0.163 0.000 1.044 180 S CA 1.397 59.456 58.200 -0.235 0.000 1.062 180 S CB -0.015 62.916 63.200 -0.448 0.000 0.931 180 S HN 0.657 nan 8.310 nan 0.000 0.440 181 R N 1.206 121.635 120.500 -0.119 0.000 2.193 181 R HA 0.009 4.349 4.340 -0.000 0.000 0.229 181 R C 2.567 178.835 176.300 -0.053 0.000 1.110 181 R CA 1.244 57.300 56.100 -0.074 0.000 0.988 181 R CB -1.430 28.848 30.300 -0.037 0.000 0.871 181 R HN 0.727 nan 8.270 nan 0.000 0.458 182 S N -0.354 115.314 115.700 -0.053 0.000 2.489 182 S HA 0.054 4.524 4.470 -0.000 0.000 0.228 182 S C 1.920 176.500 174.600 -0.034 0.000 0.995 182 S CA 0.345 58.526 58.200 -0.031 0.000 0.934 182 S CB -0.123 63.066 63.200 -0.019 0.000 0.771 182 S HN 0.224 nan 8.310 nan 0.000 0.522 183 I N 0.538 121.080 120.570 -0.047 0.000 2.810 183 I HA 0.237 4.407 4.170 -0.000 0.000 0.262 183 I C 0.146 176.233 176.117 -0.050 0.000 1.131 183 I CA 0.421 61.694 61.300 -0.045 0.000 1.453 183 I CB 0.260 38.232 38.000 -0.048 0.000 1.161 183 I HN 0.244 nan 8.210 nan 0.000 0.444 184 D N 0.157 120.518 120.400 -0.064 0.000 2.419 184 D HA 0.096 4.736 4.640 -0.000 0.000 0.219 184 D C 0.575 176.835 176.300 -0.066 0.000 1.349 184 D CA -0.046 53.918 54.000 -0.060 0.000 0.964 184 D CB 1.922 42.684 40.800 -0.063 0.000 1.463 184 D HN -0.017 nan 8.370 nan 0.000 0.573 185 V N 1.986 121.872 119.914 -0.047 0.000 2.809 185 V HA -0.069 4.051 4.120 -0.000 0.000 0.256 185 V C 1.859 177.928 176.094 -0.041 0.000 1.080 185 V CA 2.278 64.554 62.300 -0.041 0.000 1.102 185 V CB -0.922 30.886 31.823 -0.025 0.000 0.705 185 V HN 0.627 nan 8.190 nan 0.000 0.475 186 T N -1.796 112.734 114.554 -0.040 0.000 2.901 186 T HA 0.092 4.442 4.350 -0.000 0.000 0.252 186 T C 1.074 175.748 174.700 -0.044 0.000 1.035 186 T CA 0.231 62.310 62.100 -0.035 0.000 1.142 186 T CB -0.367 68.484 68.868 -0.027 0.000 0.869 186 T HN 0.525 nan 8.240 nan 0.000 0.442 187 K N 2.030 122.397 120.400 -0.055 0.000 2.414 187 K HA 0.123 4.443 4.320 -0.000 0.000 0.272 187 K C 0.103 176.653 176.600 -0.083 0.000 0.993 187 K CA -0.285 55.964 56.287 -0.064 0.000 0.964 187 K CB 0.342 32.798 32.500 -0.072 0.000 0.925 187 K HN 0.278 nan 8.250 nan 0.000 0.487 188 E N 2.621 122.777 120.200 -0.073 0.000 2.452 188 E HA -0.051 4.299 4.350 -0.000 0.000 0.261 188 E C -1.727 174.779 176.600 -0.156 0.000 0.987 188 E CA -1.735 54.614 56.400 -0.084 0.000 0.926 188 E CB 0.268 29.938 29.700 -0.050 0.000 0.934 188 E HN 0.358 nan 8.360 nan 0.000 0.452 189 P HA -0.226 nan 4.420 nan 0.000 0.216 189 P C 1.232 178.237 177.300 -0.492 0.000 1.154 189 P CA 1.506 64.345 63.100 -0.435 0.000 0.865 189 P CB 0.274 31.824 31.700 -0.250 0.000 0.789 190 E N -0.508 119.621 120.200 -0.119 0.000 2.110 190 E HA -0.287 4.063 4.350 -0.000 0.000 0.193 190 E C 2.101 178.722 176.600 0.036 0.000 0.988 190 E CA 1.077 57.516 56.400 0.064 0.000 0.804 190 E CB -0.169 29.579 29.700 0.080 0.000 0.745 190 E HN 0.045 nan 8.360 nan 0.000 0.458 191 Q N 0.506 120.284 119.800 -0.036 0.000 2.050 191 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 191 Q C 2.139 178.112 176.000 -0.044 0.000 0.980 191 Q CA 1.825 57.613 55.803 -0.025 0.000 0.840 191 Q CB -0.384 28.331 28.738 -0.037 0.000 0.898 191 Q HN 0.206 nan 8.270 nan 0.000 0.424 192 V N 0.427 120.249 119.914 -0.153 0.000 2.287 192 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 192 V C 2.031 178.105 176.094 -0.032 0.000 1.053 192 V CA 1.979 64.175 62.300 -0.173 0.000 1.027 192 V CB -0.780 30.844 31.823 -0.332 0.000 0.646 192 V HN 0.316 nan 8.190 nan 0.000 0.447 193 F N 0.713 120.724 119.950 0.101 0.000 2.171 193 F HA -0.136 4.391 4.527 -0.000 0.000 0.300 193 F C 2.364 178.283 175.800 0.198 0.000 1.090 193 F CA 1.669 59.802 58.000 0.223 0.000 1.293 193 F CB -0.896 38.236 39.000 0.219 0.000 1.013 193 F HN 0.167 nan 8.300 nan 0.000 0.486 194 K N 0.835 121.396 120.400 0.269 0.000 2.097 194 K HA -0.182 4.138 4.320 -0.000 0.000 0.205 194 K C 1.785 178.453 176.600 0.114 0.000 1.050 194 K CA 1.688 58.081 56.287 0.176 0.000 0.938 194 K CB -0.171 32.396 32.500 0.112 0.000 0.718 194 K HN 0.287 nan 8.250 nan 0.000 0.442 195 E N 0.326 120.572 120.200 0.076 0.000 2.072 195 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 195 E C 2.051 178.655 176.600 0.007 0.000 0.985 195 E CA 1.321 57.740 56.400 0.031 0.000 0.801 195 E CB 0.042 29.745 29.700 0.005 0.000 0.750 195 E HN 0.096 nan 8.360 nan 0.000 0.452 196 V N 1.505 121.420 119.914 0.003 0.000 2.287 196 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 196 V C 2.386 178.354 176.094 -0.211 0.000 1.053 196 V CA 2.213 64.434 62.300 -0.132 0.000 1.027 196 V CB -0.504 31.197 31.823 -0.203 0.000 0.646 196 V HN 0.301 nan 8.190 nan 0.000 0.447 197 E N 0.276 120.425 120.200 -0.085 0.000 2.085 197 E HA -0.285 4.065 4.350 -0.000 0.000 0.194 197 E C 2.425 179.043 176.600 0.029 0.000 0.994 197 E CA 1.646 58.053 56.400 0.011 0.000 0.801 197 E CB -0.165 29.681 29.700 0.243 0.000 0.743 197 E HN 0.487 nan 8.360 nan 0.000 0.453 198 R N -0.044 120.479 120.500 0.038 0.000 2.073 198 R HA -0.168 4.172 4.340 -0.000 0.000 0.234 198 R C 2.448 178.762 176.300 0.024 0.000 1.134 198 R CA 1.417 57.538 56.100 0.035 0.000 0.952 198 R CB -0.358 29.960 30.300 0.031 0.000 0.850 198 R HN 0.267 nan 8.270 nan 0.000 0.433 199 L N 1.090 122.315 121.223 0.003 0.000 2.046 199 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 199 L C 2.039 178.933 176.870 0.041 0.000 1.077 199 L CA 1.627 56.470 54.840 0.005 0.000 0.747 199 L CB -0.428 41.621 42.059 -0.018 0.000 0.896 199 L HN 0.264 nan 8.230 nan 0.000 0.432 200 L N -1.475 119.774 121.223 0.042 0.000 2.046 200 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 200 L C 2.365 179.379 176.870 0.241 0.000 1.077 200 L CA 1.313 56.264 54.840 0.185 0.000 0.747 200 L CB -0.670 41.436 42.059 0.078 0.000 0.896 200 L HN 0.183 nan 8.230 nan 0.000 0.432 201 S N -0.475 115.306 115.700 0.135 0.000 2.469 201 S HA -0.165 4.305 4.470 -0.000 0.000 0.238 201 S C 1.680 176.323 174.600 0.072 0.000 0.998 201 S CA 0.885 59.152 58.200 0.113 0.000 0.957 201 S CB -0.241 63.006 63.200 0.079 0.000 0.764 201 S HN 0.450 nan 8.310 nan 0.000 0.514 202 E N -0.668 119.570 120.200 0.064 0.000 2.204 202 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 202 E C 1.420 178.045 176.600 0.041 0.000 0.990 202 E CA 1.063 57.486 56.400 0.039 0.000 0.821 202 E CB -0.024 29.694 29.700 0.031 0.000 0.750 202 E HN 0.686 nan 8.360 nan 0.000 0.477 203 Y N -1.159 119.055 120.300 -0.143 0.000 2.664 203 Y HA 0.206 4.756 4.550 -0.000 0.000 0.278 203 Y C 0.001 175.672 175.900 -0.381 0.000 1.130 203 Y CA -0.188 57.709 58.100 -0.337 0.000 1.260 203 Y CB 0.684 38.797 38.460 -0.578 0.000 1.369 203 Y HN -0.223 nan 8.280 nan 0.000 0.499 204 F N 1.677 121.621 119.950 -0.010 0.000 2.483 204 F HA 0.347 4.874 4.527 -0.000 0.000 0.329 204 F C 0.302 176.066 175.800 -0.060 0.000 1.064 204 F CA -1.270 56.684 58.000 -0.077 0.000 0.986 204 F CB 0.746 39.766 39.000 0.033 0.000 1.218 204 F HN -0.216 nan 8.300 nan 0.000 0.484 205 E N 1.274 121.572 120.200 0.164 0.000 2.257 205 E HA 0.262 4.612 4.350 -0.000 0.000 0.278 205 E C -1.207 175.473 176.600 0.133 0.000 1.049 205 E CA -0.304 56.158 56.400 0.103 0.000 0.876 205 E CB 0.891 30.617 29.700 0.043 0.000 1.035 205 E HN 0.355 nan 8.360 nan 0.000 0.419 206 V N 7.473 127.461 119.914 0.124 0.000 2.408 206 V HA 0.009 4.129 4.120 -0.000 0.000 0.267 206 V C 1.174 177.331 176.094 0.105 0.000 1.047 206 V CA -0.241 62.133 62.300 0.124 0.000 0.937 206 V CB 0.847 32.762 31.823 0.153 0.000 0.999 206 V HN 0.759 nan 8.190 nan 0.000 0.472 207 I N 2.911 123.544 120.570 0.105 0.000 2.628 207 I HA 0.254 4.424 4.170 -0.000 0.000 0.255 207 I C 0.953 177.112 176.117 0.070 0.000 1.119 207 I CA 0.999 62.359 61.300 0.100 0.000 1.448 207 I CB -0.079 38.012 38.000 0.151 0.000 1.133 207 I HN 0.704 nan 8.210 nan 0.000 0.438 208 E N 0.641 120.875 120.200 0.057 0.000 2.375 208 E HA 0.405 4.755 4.350 -0.000 0.000 0.280 208 E C -0.922 175.632 176.600 -0.077 0.000 0.972 208 E CA -0.694 55.704 56.400 -0.003 0.000 0.782 208 E CB 2.638 32.334 29.700 -0.007 0.000 1.229 208 E HN 0.069 nan 8.360 nan 0.000 0.439 209 R N 4.028 124.418 120.500 -0.184 0.000 2.564 209 R HA 0.589 4.929 4.340 -0.000 0.000 0.284 209 R C -2.216 173.862 176.300 -0.371 0.000 1.031 209 R CA -0.702 55.127 56.100 -0.451 0.000 0.904 209 R CB 1.280 31.186 30.300 -0.655 0.000 1.199 209 R HN 0.441 nan 8.270 nan 0.000 0.443 210 L N 3.204 124.179 121.223 -0.414 0.000 2.464 210 L HA 0.435 4.775 4.340 -0.000 0.000 0.266 210 L C -1.059 175.623 176.870 -0.312 0.000 0.965 210 L CA -0.524 54.146 54.840 -0.284 0.000 0.833 210 L CB 2.106 44.054 42.059 -0.185 0.000 1.296 210 L HN 0.758 nan 8.230 nan 0.000 0.405 211 N N 3.675 122.226 118.700 -0.249 0.000 2.381 211 N HA 0.160 4.900 4.740 -0.000 0.000 0.241 211 N C 0.175 175.622 175.510 -0.104 0.000 1.279 211 N CA 0.135 53.075 53.050 -0.183 0.000 0.896 211 N CB 0.848 39.274 38.487 -0.102 0.000 1.118 211 N HN 0.787 nan 8.380 nan 0.000 0.438 212 L N 0.924 122.120 121.223 -0.045 0.000 2.766 212 L HA 0.136 4.476 4.340 -0.000 0.000 0.242 212 L C 0.631 177.503 176.870 0.003 0.000 1.136 212 L CA -0.138 54.700 54.840 -0.003 0.000 0.933 212 L CB -0.128 41.932 42.059 0.001 0.000 1.241 212 L HN 0.613 nan 8.230 nan 0.000 0.522 213 E N 2.245 122.422 120.200 -0.039 0.000 2.413 213 E HA 0.007 4.357 4.350 -0.000 0.000 0.263 213 E C -1.868 174.583 176.600 -0.249 0.000 1.015 213 E CA -1.233 55.100 56.400 -0.111 0.000 0.916 213 E CB 0.642 30.304 29.700 -0.064 0.000 0.947 213 E HN -0.019 nan 8.360 nan 0.000 0.440 214 P HA 0.016 nan 4.420 nan 0.000 0.262 214 P C 0.128 177.160 177.300 -0.445 0.000 1.304 214 P CA 0.265 63.116 63.100 -0.414 0.000 0.859 214 P CB -0.081 31.387 31.700 -0.386 0.000 1.310 215 Y N 0.290 120.482 120.300 -0.180 0.000 2.242 215 Y HA -0.030 4.520 4.550 -0.000 0.000 0.291 215 Y C 1.319 177.120 175.900 -0.164 0.000 1.137 215 Y CA 0.667 58.605 58.100 -0.271 0.000 1.181 215 Y CB -0.110 38.121 38.460 -0.381 0.000 0.989 215 Y HN -0.046 nan 8.280 nan 0.000 0.527 216 E N 0.064 120.233 120.200 -0.053 0.000 2.369 216 E HA 0.314 4.664 4.350 -0.000 0.000 0.270 216 E C -1.196 175.405 176.600 0.001 0.000 0.909 216 E CA -0.932 55.389 56.400 -0.132 0.000 0.775 216 E CB 2.381 31.782 29.700 -0.498 0.000 1.270 216 E HN -0.029 nan 8.360 nan 0.000 0.445 217 K N 1.324 121.785 120.400 0.102 0.000 2.182 217 K HA 0.155 4.475 4.320 -0.000 0.000 0.262 217 K C -0.948 175.839 176.600 0.312 0.000 0.957 217 K CA -0.334 56.047 56.287 0.156 0.000 0.842 217 K CB 0.629 33.194 32.500 0.109 0.000 1.099 217 K HN 0.333 nan 8.250 nan 0.000 0.438 218 D N 2.414 122.966 120.400 0.252 0.000 2.686 218 D HA -0.204 4.436 4.640 -0.000 0.000 0.235 218 D C -0.944 175.614 176.300 0.430 0.000 1.160 218 D CA 1.195 55.368 54.000 0.288 0.000 0.645 218 D CB -1.107 39.759 40.800 0.109 0.000 1.039 218 D HN 0.495 nan 8.370 nan 0.000 0.423 219 H N -0.740 118.508 119.070 0.297 0.000 2.572 219 H HA 0.790 5.346 4.556 -0.000 0.000 0.359 219 H C 0.026 175.314 175.328 -0.066 0.000 1.134 219 H CA -0.171 56.015 56.048 0.231 0.000 1.187 219 H CB 1.903 31.726 29.762 0.102 0.000 1.597 219 H HN 0.193 nan 8.280 nan 0.000 0.524 220 A N 2.544 125.201 122.820 -0.271 0.000 2.435 220 A HA 0.612 4.932 4.320 -0.000 0.000 0.304 220 A C -1.489 175.874 177.584 -0.369 0.000 1.064 220 A CA -0.704 50.947 52.037 -0.644 0.000 0.727 220 A CB 1.241 19.299 19.000 -1.569 0.000 1.284 220 A HN 0.632 nan 8.150 nan 0.000 0.415 221 L N 1.179 122.178 121.223 -0.373 0.000 2.329 221 L HA 0.834 5.174 4.340 -0.000 0.000 0.279 221 L C -1.657 174.985 176.870 -0.380 0.000 1.014 221 L CA -0.502 54.205 54.840 -0.221 0.000 0.814 221 L CB 1.042 43.032 42.059 -0.115 0.000 1.257 221 L HN 0.631 nan 8.230 nan 0.000 0.424 222 F N 3.965 123.823 119.950 -0.153 0.000 2.469 222 F HA 0.570 5.097 4.527 -0.000 0.000 0.332 222 F C -0.190 175.539 175.800 -0.117 0.000 1.103 222 F CA -0.715 57.208 58.000 -0.128 0.000 0.979 222 F CB 1.998 40.924 39.000 -0.124 0.000 1.137 222 F HN 0.056 nan 8.300 nan 0.000 0.463 223 V N 4.294 124.251 119.914 0.072 0.000 2.435 223 V HA 0.690 4.810 4.120 -0.000 0.000 0.290 223 V C -0.397 175.733 176.094 0.059 0.000 1.030 223 V CA -0.767 61.566 62.300 0.054 0.000 0.881 223 V CB 1.576 33.431 31.823 0.053 0.000 0.983 223 V HN 0.621 nan 8.190 nan 0.000 0.445 224 V N 2.611 122.510 119.914 -0.025 0.000 3.102 224 V HA 0.808 4.928 4.120 -0.000 0.000 0.312 224 V C -0.676 175.379 176.094 -0.065 0.000 1.135 224 V CA -1.093 61.130 62.300 -0.128 0.000 1.022 224 V CB 2.171 33.644 31.823 -0.583 0.000 1.056 224 V HN 0.900 nan 8.190 nan 0.000 0.436 225 R N 1.383 121.869 120.500 -0.023 0.000 2.628 225 R HA 0.522 4.862 4.340 -0.000 0.000 0.288 225 R C -0.818 175.541 176.300 0.098 0.000 0.980 225 R CA -0.743 55.260 56.100 -0.162 0.000 0.891 225 R CB 2.053 32.121 30.300 -0.386 0.000 1.188 225 R HN 0.976 nan 8.270 nan 0.000 0.450 226 K N 5.239 125.684 120.400 0.076 0.000 2.312 226 K HA 0.276 4.596 4.320 -0.000 0.000 0.287 226 K C -2.209 174.310 176.600 -0.135 0.000 1.062 226 K CA -1.533 54.769 56.287 0.026 0.000 0.934 226 K CB 0.961 33.518 32.500 0.095 0.000 1.027 226 K HN 0.306 nan 8.250 nan 0.000 0.478 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 62.997 63.100 -0.172 0.000 0.800 227 P CB 0.000 31.571 31.700 -0.215 0.000 0.726