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 1c8i_1_A DATA FIRST_RESID 9 DATA SEQUENCE SVTcPGGQST SNSQccVWFD VLDDLQTNFY QGSKcESPVR KILRIVFHDA DATA SEQUENCE IGFSPALTAA GQFGGGGADG SIIAHSNIEL AFPANGGLTD TIEALRAVGI DATA SEQUENCE NHGVSFGDLI QFATAVGMSN cPGSPRLEFL TGRSNSSQPS PPSLIPGPGN DATA SEQUENCE TVTAILDRMG DAGFSPDEVV DLLAAHSLAS QEGLNSAIFR SPLDSTPQVF DATA SEQUENCE DTQFYIETLL KGTTQPGPSL GFAEELSPFP GEFRMRSDAL LARDSRTAcR DATA SEQUENCE WQSMTSSNEV MGQRYRAAMA KMSVLGFDRN ALTDcSDVIP SAVSNNAAPV DATA SEQUENCE IPGGLTVDDI EVScPSEPFP EIATASGPLP SLAPAP 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.624 174.600 0.040 0.000 1.055 9 S CA 0.000 58.223 58.200 0.039 0.000 1.107 9 S CB 0.000 63.222 63.200 0.037 0.000 0.593 10 V N 3.296 123.241 119.914 0.051 0.000 3.134 10 V HA 0.633 4.755 4.120 0.003 0.000 0.313 10 V C -0.559 175.561 176.094 0.043 0.000 1.069 10 V CA 0.290 62.617 62.300 0.045 0.000 1.048 10 V CB 1.764 33.617 31.823 0.051 0.000 1.119 10 V HN 0.569 nan 8.190 nan 0.000 0.461 11 T N 2.955 117.523 114.554 0.024 0.000 2.771 11 T HA 0.380 4.732 4.350 0.003 0.000 0.281 11 T C -0.380 174.321 174.700 0.002 0.000 0.982 11 T CA -0.206 61.894 62.100 -0.001 0.000 0.978 11 T CB 0.631 69.491 68.868 -0.012 0.000 0.930 11 T HN 0.798 nan 8.240 nan 0.000 0.447 12 c N 4.944 123.530 118.600 -0.024 0.000 2.443 12 c HA 0.277 4.849 4.570 0.003 0.000 0.369 12 c C -0.587 173.477 174.090 -0.043 0.000 1.241 12 c CA -1.411 54.914 56.329 -0.007 0.000 2.413 12 c CB 0.913 43.419 42.510 -0.008 0.000 2.451 12 c HN 0.704 nan 8.230 nan 0.000 0.595 13 P HA -0.128 nan 4.420 nan 0.000 0.219 13 P C 1.245 178.519 177.300 -0.044 0.000 1.151 13 P CA 1.822 64.910 63.100 -0.020 0.000 0.850 13 P CB 0.031 31.731 31.700 -0.001 0.000 0.784 14 G N -2.316 106.435 108.800 -0.081 0.000 3.026 14 G HA2 0.254 4.216 3.960 0.003 0.000 0.208 14 G HA3 0.254 4.216 3.960 0.003 0.000 0.208 14 G C 1.107 175.927 174.900 -0.133 0.000 1.169 14 G CA 0.397 45.434 45.100 -0.104 0.000 0.788 14 G HN 0.431 nan 8.290 nan 0.000 0.533 15 G N -0.937 107.788 108.800 -0.124 0.000 2.179 15 G HA2 -0.267 3.695 3.960 0.003 0.000 0.260 15 G HA3 -0.267 3.695 3.960 0.003 0.000 0.260 15 G C 0.329 175.140 174.900 -0.148 0.000 0.977 15 G CA 0.434 45.469 45.100 -0.107 0.000 0.641 15 G HN 0.643 nan 8.290 nan 0.000 0.533 16 Q N 0.470 120.107 119.800 -0.273 0.000 2.312 16 Q HA 0.657 4.999 4.340 0.003 0.000 0.236 16 Q C 0.445 176.331 176.000 -0.190 0.000 0.965 16 Q CA 0.247 55.846 55.803 -0.340 0.000 0.894 16 Q CB 1.477 29.695 28.738 -0.866 0.000 1.225 16 Q HN 0.403 nan 8.270 nan 0.000 0.478 17 S N 0.241 115.897 115.700 -0.073 0.000 2.525 17 S HA 0.726 5.198 4.470 0.003 0.000 0.290 17 S C -0.684 173.994 174.600 0.130 0.000 1.152 17 S CA -0.358 57.856 58.200 0.022 0.000 1.072 17 S CB 1.180 64.396 63.200 0.027 0.000 1.027 17 S HN 0.581 nan 8.310 nan 0.000 0.500 18 T N 1.154 115.802 114.554 0.157 0.000 2.841 18 T HA 0.466 4.818 4.350 0.003 0.000 0.296 18 T C 1.122 175.899 174.700 0.129 0.000 1.166 18 T CA 0.024 62.252 62.100 0.213 0.000 1.007 18 T CB 1.213 70.290 68.868 0.349 0.000 1.253 18 T HN 0.764 nan 8.240 nan 0.000 0.511 19 S N 1.790 117.556 115.700 0.110 0.000 2.414 19 S HA 0.133 4.605 4.470 0.003 0.000 0.227 19 S C 0.794 175.432 174.600 0.063 0.000 1.022 19 S CA 0.255 58.497 58.200 0.071 0.000 0.958 19 S CB -0.186 63.046 63.200 0.053 0.000 0.797 19 S HN 0.661 nan 8.310 nan 0.000 0.493 20 N N 0.233 118.979 118.700 0.077 0.000 2.284 20 N HA 0.252 4.994 4.740 0.003 0.000 0.289 20 N C 0.554 176.116 175.510 0.087 0.000 1.179 20 N CA 0.348 53.437 53.050 0.065 0.000 0.774 20 N CB 2.262 40.775 38.487 0.045 0.000 1.548 20 N HN 0.165 nan 8.380 nan 0.000 0.473 21 S N 1.616 117.358 115.700 0.070 0.000 2.423 21 S HA -0.125 4.347 4.470 0.003 0.000 0.231 21 S C 1.295 175.945 174.600 0.083 0.000 1.014 21 S CA 0.888 59.133 58.200 0.075 0.000 0.965 21 S CB -0.201 63.028 63.200 0.048 0.000 0.785 21 S HN 0.677 nan 8.310 nan 0.000 0.495 22 Q N -0.031 119.815 119.800 0.078 0.000 2.368 22 Q HA -0.054 4.288 4.340 0.003 0.000 0.210 22 Q C 1.794 177.903 176.000 0.182 0.000 0.982 22 Q CA 1.366 57.226 55.803 0.095 0.000 0.884 22 Q CB -0.583 28.203 28.738 0.080 0.000 0.933 22 Q HN 0.718 nan 8.270 nan 0.000 0.460 23 c N -1.201 117.518 118.600 0.198 0.000 2.539 23 c HA 0.007 4.578 4.570 0.003 0.000 0.268 23 c C 2.551 176.782 174.090 0.234 0.000 1.395 23 c CA -0.539 55.959 56.329 0.281 0.000 1.757 23 c CB -0.897 41.717 42.510 0.173 0.000 1.851 23 c HN 0.629 nan 8.230 nan 0.000 0.545 24 c N -0.158 118.568 118.600 0.210 0.000 2.440 24 c HA -0.091 4.481 4.570 0.003 0.000 0.278 24 c C 2.796 176.965 174.090 0.132 0.000 1.295 24 c CA 1.143 57.635 56.329 0.272 0.000 1.738 24 c CB -1.382 41.237 42.510 0.182 0.000 1.987 24 c HN 0.539 nan 8.230 nan 0.000 0.492 25 V N -0.342 119.518 119.914 -0.090 0.000 2.469 25 V HA -0.230 3.892 4.120 0.003 0.000 0.251 25 V C 1.879 177.698 176.094 -0.458 0.000 1.064 25 V CA 1.911 64.038 62.300 -0.288 0.000 1.066 25 V CB -0.428 31.115 31.823 -0.467 0.000 0.667 25 V HN 0.794 nan 8.190 nan 0.000 0.461 26 W N -1.059 120.072 121.300 -0.281 0.000 2.421 26 W HA -0.068 4.594 4.660 0.003 0.000 0.270 26 W C 2.076 178.343 176.519 -0.419 0.000 1.233 26 W CA 0.689 57.677 57.345 -0.595 0.000 1.226 26 W CB -0.513 28.514 29.460 -0.722 0.000 1.121 26 W HN 0.274 nan 8.180 nan 0.000 0.579 27 F N 0.593 120.589 119.950 0.078 0.000 2.234 27 F HA -0.183 4.346 4.527 0.003 0.000 0.299 27 F C 1.978 177.798 175.800 0.033 0.000 1.087 27 F CA 1.297 59.356 58.000 0.097 0.000 1.340 27 F CB -0.799 38.248 39.000 0.077 0.000 1.031 27 F HN -0.169 nan 8.300 nan 0.000 0.500 28 D N -0.222 120.242 120.400 0.106 0.000 2.123 28 D HA -0.130 4.512 4.640 0.003 0.000 0.200 28 D C 2.524 178.733 176.300 -0.152 0.000 0.976 28 D CA 1.507 55.523 54.000 0.027 0.000 0.831 28 D CB -0.892 39.931 40.800 0.039 0.000 0.974 28 D HN 0.285 nan 8.370 nan 0.000 0.469 29 V N 0.511 120.173 119.914 -0.421 0.000 2.809 29 V HA -0.078 4.044 4.120 0.003 0.000 0.256 29 V C 2.066 178.172 176.094 0.020 0.000 1.080 29 V CA 0.724 62.692 62.300 -0.554 0.000 1.102 29 V CB -0.348 31.030 31.823 -0.741 0.000 0.705 29 V HN 0.035 nan 8.190 nan 0.000 0.475 30 L N 1.428 122.789 121.223 0.229 0.000 1.989 30 L HA -0.120 4.222 4.340 0.003 0.000 0.211 30 L C 2.225 179.215 176.870 0.199 0.000 1.071 30 L CA 2.675 57.722 54.840 0.345 0.000 0.749 30 L CB -1.151 41.116 42.059 0.346 0.000 0.890 30 L HN 0.348 nan 8.230 nan 0.000 0.431 31 D N -0.512 119.983 120.400 0.159 0.000 2.144 31 D HA -0.203 4.439 4.640 0.003 0.000 0.199 31 D C 1.829 178.205 176.300 0.127 0.000 0.984 31 D CA 1.416 55.498 54.000 0.136 0.000 0.834 31 D CB -0.297 40.578 40.800 0.124 0.000 0.955 31 D HN 0.493 nan 8.370 nan 0.000 0.465 32 D N 0.628 121.098 120.400 0.117 0.000 2.084 32 D HA -0.108 4.534 4.640 0.003 0.000 0.194 32 D C 2.355 178.733 176.300 0.131 0.000 0.990 32 D CA 0.634 54.713 54.000 0.131 0.000 0.826 32 D CB -0.273 40.632 40.800 0.175 0.000 0.971 32 D HN 0.157 nan 8.370 nan 0.000 0.453 33 L N 0.123 121.425 121.223 0.131 0.000 2.017 33 L HA -0.185 4.157 4.340 0.003 0.000 0.208 33 L C 2.748 179.767 176.870 0.248 0.000 1.073 33 L CA 1.030 55.957 54.840 0.144 0.000 0.745 33 L CB -0.499 41.656 42.059 0.161 0.000 0.894 33 L HN 0.097 nan 8.230 nan 0.000 0.432 34 Q N -0.517 119.442 119.800 0.265 0.000 2.084 34 Q HA -0.156 4.186 4.340 0.003 0.000 0.202 34 Q C 2.230 178.343 176.000 0.189 0.000 0.978 34 Q CA 2.044 58.005 55.803 0.263 0.000 0.844 34 Q CB -0.576 28.262 28.738 0.167 0.000 0.898 34 Q HN 0.499 nan 8.270 nan 0.000 0.426 35 T N 0.749 115.388 114.554 0.142 0.000 2.851 35 T HA -0.033 4.319 4.350 0.003 0.000 0.262 35 T C 1.353 176.109 174.700 0.093 0.000 1.043 35 T CA 1.473 63.636 62.100 0.104 0.000 1.140 35 T CB -0.029 68.892 68.868 0.089 0.000 0.872 35 T HN 0.341 nan 8.240 nan 0.000 0.446 36 N N -0.107 118.655 118.700 0.104 0.000 2.523 36 N HA 0.233 4.975 4.740 0.003 0.000 0.209 36 N C 1.359 176.906 175.510 0.061 0.000 1.039 36 N CA 0.019 53.118 53.050 0.082 0.000 1.002 36 N CB -0.277 38.265 38.487 0.093 0.000 1.270 36 N HN 0.078 nan 8.380 nan 0.000 0.481 37 F N 0.798 120.673 119.950 -0.125 0.000 2.120 37 F HA -0.160 4.369 4.527 0.003 0.000 0.300 37 F C 0.951 176.562 175.800 -0.315 0.000 1.095 37 F CA 1.536 59.364 58.000 -0.287 0.000 1.249 37 F CB -0.097 38.611 39.000 -0.487 0.000 0.995 37 F HN 0.149 nan 8.300 nan 0.000 0.480 38 Y N 0.516 120.848 120.300 0.053 0.000 2.468 38 Y HA 0.214 4.766 4.550 0.003 0.000 0.268 38 Y C 0.634 176.508 175.900 -0.043 0.000 1.177 38 Y CA -0.318 57.757 58.100 -0.041 0.000 1.265 38 Y CB -1.090 37.396 38.460 0.043 0.000 1.103 38 Y HN 0.163 nan 8.280 nan 0.000 0.522 39 Q N 0.147 119.993 119.800 0.078 0.000 2.451 39 Q HA -0.219 4.122 4.340 0.003 0.000 0.305 39 Q C 0.900 176.937 176.000 0.061 0.000 1.345 39 Q CA 0.812 56.642 55.803 0.045 0.000 0.854 39 Q CB -1.804 26.938 28.738 0.005 0.000 1.162 39 Q HN 0.735 nan 8.270 nan 0.000 0.440 40 G N -0.680 108.170 108.800 0.083 0.000 2.325 40 G HA2 -0.196 3.765 3.960 0.003 0.000 0.248 40 G HA3 -0.196 3.765 3.960 0.003 0.000 0.248 40 G C 0.179 175.117 174.900 0.063 0.000 1.108 40 G CA -0.049 45.090 45.100 0.065 0.000 0.881 40 G HN 0.877 nan 8.290 nan 0.000 0.494 41 S N -1.731 114.027 115.700 0.097 0.000 3.581 41 S HA -0.202 4.269 4.470 0.003 0.000 0.354 41 S C 0.888 175.479 174.600 -0.016 0.000 1.059 41 S CA 2.013 60.237 58.200 0.041 0.000 1.060 41 S CB -0.774 62.435 63.200 0.015 0.000 0.908 41 S HN 1.073 nan 8.310 nan 0.000 0.475 42 K N -0.042 120.365 120.400 0.011 0.000 2.090 42 K HA 0.502 4.824 4.320 0.003 0.000 0.250 42 K C 0.347 176.903 176.600 -0.074 0.000 1.004 42 K CA -0.406 55.869 56.287 -0.020 0.000 0.919 42 K CB 1.007 33.512 32.500 0.008 0.000 1.045 42 K HN 0.330 nan 8.250 nan 0.000 0.471 43 c N 2.909 121.466 118.600 -0.071 0.000 2.566 43 c HA 0.338 4.910 4.570 0.003 0.000 0.300 43 c C -0.459 173.600 174.090 -0.052 0.000 1.147 43 c CA -0.156 56.118 56.329 -0.091 0.000 1.644 43 c CB -1.741 40.718 42.510 -0.085 0.000 1.691 43 c HN 0.738 nan 8.230 nan 0.000 0.440 44 E N 0.524 120.704 120.200 -0.033 0.000 2.524 44 E HA 0.264 4.616 4.350 0.003 0.000 0.219 44 E C 0.862 177.442 176.600 -0.032 0.000 0.776 44 E CA -0.458 55.923 56.400 -0.031 0.000 0.944 44 E CB 0.607 30.292 29.700 -0.025 0.000 1.719 44 E HN 0.202 nan 8.360 nan 0.000 0.384 45 S N 0.420 116.090 115.700 -0.049 0.000 2.380 45 S HA -0.120 4.352 4.470 0.003 0.000 0.229 45 S C -1.022 173.547 174.600 -0.053 0.000 1.043 45 S CA 2.157 60.320 58.200 -0.062 0.000 1.038 45 S CB -1.036 62.123 63.200 -0.068 0.000 0.872 45 S HN 0.211 nan 8.310 nan 0.000 0.456 46 P HA -0.050 nan 4.420 nan 0.000 0.215 46 P C 1.588 178.990 177.300 0.169 0.000 1.153 46 P CA 0.922 63.910 63.100 -0.187 0.000 0.853 46 P CB -0.119 31.184 31.700 -0.662 0.000 0.788 47 V N -0.014 120.048 119.914 0.246 0.000 2.307 47 V HA -0.231 3.891 4.120 0.003 0.000 0.245 47 V C 2.447 178.601 176.094 0.100 0.000 1.045 47 V CA 1.793 64.217 62.300 0.207 0.000 1.024 47 V CB -0.988 30.821 31.823 -0.023 0.000 0.651 47 V HN 0.085 nan 8.190 nan 0.000 0.449 48 R N 0.005 120.523 120.500 0.031 0.000 2.092 48 R HA -0.105 4.237 4.340 0.003 0.000 0.231 48 R C 2.399 178.704 176.300 0.009 0.000 1.119 48 R CA 0.955 57.051 56.100 -0.006 0.000 0.970 48 R CB -0.330 29.938 30.300 -0.053 0.000 0.864 48 R HN 0.398 nan 8.270 nan 0.000 0.440 49 K N 0.804 121.220 120.400 0.026 0.000 2.057 49 K HA -0.059 4.263 4.320 0.003 0.000 0.206 49 K C 2.052 178.699 176.600 0.078 0.000 1.050 49 K CA 0.733 57.040 56.287 0.034 0.000 0.935 49 K CB -0.322 32.205 32.500 0.045 0.000 0.715 49 K HN 0.139 nan 8.250 nan 0.000 0.439 50 I N 1.482 122.150 120.570 0.162 0.000 2.286 50 I HA -0.216 3.956 4.170 0.003 0.000 0.248 50 I C 2.173 178.351 176.117 0.102 0.000 1.115 50 I CA 1.010 62.410 61.300 0.167 0.000 1.392 50 I CB -0.529 37.645 38.000 0.289 0.000 1.065 50 I HN 0.100 nan 8.210 nan 0.000 0.418 51 L N -0.257 121.017 121.223 0.085 0.000 2.083 51 L HA -0.212 4.130 4.340 0.003 0.000 0.209 51 L C 2.710 179.626 176.870 0.076 0.000 1.083 51 L CA 1.126 56.012 54.840 0.077 0.000 0.752 51 L CB -0.481 41.613 42.059 0.059 0.000 0.899 51 L HN 0.173 nan 8.230 nan 0.000 0.433 52 R N -0.020 120.487 120.500 0.011 0.000 2.073 52 R HA -0.127 4.215 4.340 0.003 0.000 0.234 52 R C 2.292 178.478 176.300 -0.189 0.000 1.134 52 R CA 1.376 57.405 56.100 -0.118 0.000 0.952 52 R CB -0.343 29.820 30.300 -0.229 0.000 0.850 52 R HN 0.302 nan 8.270 nan 0.000 0.433 53 I N -0.006 120.523 120.570 -0.067 0.000 2.208 53 I HA -0.279 3.893 4.170 0.003 0.000 0.245 53 I C 2.451 178.620 176.117 0.087 0.000 1.097 53 I CA 1.080 62.381 61.300 0.001 0.000 1.363 53 I CB -0.276 37.742 38.000 0.030 0.000 1.051 53 I HN 0.064 nan 8.210 nan 0.000 0.413 54 V N 0.548 120.530 119.914 0.115 0.000 2.407 54 V HA -0.297 3.825 4.120 0.003 0.000 0.248 54 V C 2.244 178.479 176.094 0.236 0.000 1.055 54 V CA 1.795 64.185 62.300 0.149 0.000 1.049 54 V CB -0.382 31.512 31.823 0.118 0.000 0.662 54 V HN 0.410 nan 8.190 nan 0.000 0.455 55 F N 1.284 121.298 119.950 0.107 0.000 2.084 55 F HA -0.132 4.397 4.527 0.003 0.000 0.296 55 F C 2.366 178.345 175.800 0.299 0.000 1.111 55 F CA 2.190 60.294 58.000 0.174 0.000 1.224 55 F CB -1.114 37.999 39.000 0.188 0.000 0.991 55 F HN 0.386 nan 8.300 nan 0.000 0.471 56 H N -1.429 117.592 119.070 -0.082 0.000 2.456 56 H HA -0.156 4.402 4.556 0.003 0.000 0.296 56 H C 1.675 176.989 175.328 -0.024 0.000 1.079 56 H CA 1.013 56.964 56.048 -0.163 0.000 1.322 56 H CB -0.038 29.708 29.762 -0.027 0.000 1.388 56 H HN 0.337 nan 8.280 nan 0.000 0.538 57 D N 0.598 121.105 120.400 0.178 0.000 2.110 57 D HA -0.061 4.581 4.640 0.003 0.000 0.202 57 D C 2.355 178.755 176.300 0.166 0.000 0.975 57 D CA 1.189 55.287 54.000 0.163 0.000 0.839 57 D CB -0.155 40.737 40.800 0.154 0.000 0.996 57 D HN 0.263 nan 8.370 nan 0.000 0.464 58 A N 0.093 123.017 122.820 0.174 0.000 1.930 58 A HA -0.069 4.252 4.320 0.003 0.000 0.217 58 A C 2.203 179.906 177.584 0.199 0.000 1.175 58 A CA 0.958 53.108 52.037 0.188 0.000 0.627 58 A CB -0.723 18.405 19.000 0.214 0.000 0.815 58 A HN 0.356 nan 8.150 nan 0.000 0.443 59 I N 0.267 120.922 120.570 0.142 0.000 3.176 59 I HA 0.015 4.187 4.170 0.003 0.000 0.275 59 I C 1.509 177.698 176.117 0.120 0.000 1.298 59 I CA 0.292 61.669 61.300 0.129 0.000 1.445 59 I CB -0.404 37.513 38.000 -0.139 0.000 1.075 59 I HN 0.178 nan 8.210 nan 0.000 0.482 60 G N 0.723 109.598 108.800 0.125 0.000 2.985 60 G HA2 0.248 4.210 3.960 0.003 0.000 0.282 60 G HA3 0.248 4.210 3.960 0.003 0.000 0.282 60 G C -0.843 174.164 174.900 0.178 0.000 0.791 60 G CA -0.066 45.104 45.100 0.117 0.000 1.934 60 G HN 0.155 nan 8.290 nan 0.000 0.563 61 F N 1.675 121.601 119.950 -0.039 0.000 2.722 61 F HA 0.558 5.086 4.527 0.003 0.000 0.336 61 F C -0.783 174.975 175.800 -0.070 0.000 1.216 61 F CA -1.184 56.773 58.000 -0.073 0.000 1.065 61 F CB 2.069 41.064 39.000 -0.009 0.000 1.325 61 F HN 0.126 nan 8.300 nan 0.000 0.524 62 S N 7.898 123.206 115.700 -0.654 0.000 2.746 62 S HA 0.446 4.918 4.470 0.003 0.000 0.273 62 S C -2.352 171.919 174.600 -0.548 0.000 1.172 62 S CA -1.272 56.644 58.200 -0.474 0.000 1.116 62 S CB 1.405 64.447 63.200 -0.263 0.000 1.057 62 S HN 0.427 nan 8.310 nan 0.000 0.483 63 P HA -0.086 nan 4.420 nan 0.000 0.216 63 P C 1.493 178.664 177.300 -0.216 0.000 1.150 63 P CA 1.504 64.393 63.100 -0.352 0.000 0.843 63 P CB 0.159 31.722 31.700 -0.229 0.000 0.787 64 A N -0.870 121.848 122.820 -0.171 0.000 1.883 64 A HA -0.201 4.121 4.320 0.003 0.000 0.217 64 A C 2.054 179.567 177.584 -0.117 0.000 1.186 64 A CA 1.584 53.552 52.037 -0.115 0.000 0.624 64 A CB -1.639 17.308 19.000 -0.088 0.000 0.822 64 A HN 0.072 nan 8.150 nan 0.000 0.444 65 L N -0.162 120.972 121.223 -0.147 0.000 2.042 65 L HA -0.139 4.203 4.340 0.003 0.000 0.210 65 L C 2.764 179.563 176.870 -0.119 0.000 1.076 65 L CA 2.459 57.222 54.840 -0.128 0.000 0.749 65 L CB -1.360 40.604 42.059 -0.159 0.000 0.893 65 L HN 0.410 nan 8.230 nan 0.000 0.432 66 T N -0.519 113.934 114.554 -0.168 0.000 2.652 66 T HA -0.233 4.119 4.350 0.003 0.000 0.267 66 T C 1.945 176.596 174.700 -0.082 0.000 1.039 66 T CA 1.478 63.499 62.100 -0.131 0.000 1.153 66 T CB -0.481 68.277 68.868 -0.184 0.000 0.863 66 T HN 0.436 nan 8.240 nan 0.000 0.428 67 A N 1.490 124.257 122.820 -0.088 0.000 1.908 67 A HA 0.124 4.446 4.320 0.003 0.000 0.218 67 A C 2.271 179.829 177.584 -0.044 0.000 1.181 67 A CA 1.692 53.693 52.037 -0.059 0.000 0.627 67 A CB -0.863 18.101 19.000 -0.060 0.000 0.818 67 A HN 0.530 nan 8.150 nan 0.000 0.445 68 A N -1.447 121.345 122.820 -0.047 0.000 2.346 68 A HA 0.432 4.754 4.320 0.003 0.000 0.242 68 A C 1.704 179.275 177.584 -0.023 0.000 1.323 68 A CA 1.020 53.037 52.037 -0.033 0.000 0.940 68 A CB -1.442 17.537 19.000 -0.035 0.000 0.943 68 A HN 1.917 nan 8.150 nan 0.000 0.501 69 G N -1.225 107.563 108.800 -0.020 0.000 2.189 69 G HA2 -0.295 3.667 3.960 0.003 0.000 0.267 69 G HA3 -0.295 3.667 3.960 0.003 0.000 0.267 69 G C 0.246 175.151 174.900 0.009 0.000 0.975 69 G CA 0.695 45.792 45.100 -0.005 0.000 0.644 69 G HN 0.666 nan 8.290 nan 0.000 0.537 70 Q N -0.993 118.807 119.800 0.001 0.000 2.212 70 Q HA 0.600 4.942 4.340 0.003 0.000 0.238 70 Q C -0.211 175.826 176.000 0.062 0.000 0.955 70 Q CA -1.002 54.818 55.803 0.029 0.000 0.906 70 Q CB 1.166 29.906 28.738 0.003 0.000 1.215 70 Q HN 0.280 nan 8.270 nan 0.000 0.478 71 F N 0.523 120.450 119.950 -0.040 0.000 2.506 71 F HA 0.275 4.803 4.527 0.003 0.000 0.371 71 F C 0.913 176.680 175.800 -0.055 0.000 1.078 71 F CA -0.219 57.757 58.000 -0.039 0.000 1.195 71 F CB 0.707 39.692 39.000 -0.024 0.000 1.099 71 F HN 0.619 nan 8.300 nan 0.000 0.548 72 G N 3.269 111.706 108.800 -0.605 0.000 2.939 72 G HA2 0.417 4.379 3.960 0.003 0.000 0.210 72 G HA3 0.417 4.379 3.960 0.003 0.000 0.210 72 G C 0.503 174.942 174.900 -0.768 0.000 1.160 72 G CA 0.246 44.995 45.100 -0.586 0.000 0.770 72 G HN 1.420 nan 8.290 nan 0.000 0.543 73 G N -1.946 105.984 108.800 -1.451 0.000 2.650 73 G HA2 0.338 4.300 3.960 0.003 0.000 0.686 73 G HA3 0.338 4.300 3.960 0.003 0.000 0.686 73 G C 0.523 175.228 174.900 -0.326 0.000 1.205 73 G CA -0.238 44.404 45.100 -0.763 0.000 0.781 73 G HN 0.910 nan 8.290 nan 0.000 0.648 74 G N -0.042 108.804 108.800 0.077 0.000 3.189 74 G HA2 0.639 4.601 3.960 0.003 0.000 0.225 74 G HA3 0.639 4.601 3.960 0.003 0.000 0.225 74 G C 1.602 176.601 174.900 0.165 0.000 1.159 74 G CA 1.602 46.809 45.100 0.179 0.000 0.763 74 G HN 2.601 nan 8.290 nan 0.000 0.549 75 G N 0.359 109.308 108.800 0.248 0.000 2.556 75 G HA2 0.068 4.030 3.960 0.003 0.000 0.283 75 G HA3 0.068 4.030 3.960 0.003 0.000 0.283 75 G C 0.917 175.944 174.900 0.212 0.000 1.177 75 G CA 0.265 45.441 45.100 0.126 0.000 0.978 75 G HN 1.362 nan 8.290 nan 0.000 0.554 76 A N 1.173 124.149 122.820 0.260 0.000 3.074 76 A HA 0.495 4.817 4.320 0.003 0.000 0.251 76 A C 1.174 178.988 177.584 0.384 0.000 1.695 76 A CA 1.331 53.535 52.037 0.278 0.000 1.343 76 A CB -0.664 18.444 19.000 0.180 0.000 1.078 76 A HN 1.031 nan 8.150 nan 0.000 0.644 77 D N -0.930 119.708 120.400 0.398 0.000 2.398 77 D HA 0.213 4.855 4.640 0.003 0.000 0.210 77 D C 1.052 177.541 176.300 0.315 0.000 1.094 77 D CA 0.439 54.696 54.000 0.428 0.000 0.839 77 D CB -0.403 40.654 40.800 0.429 0.000 0.963 77 D HN 0.726 nan 8.370 nan 0.000 0.506 78 G N 0.911 109.867 108.800 0.261 0.000 2.179 78 G HA2 -0.367 3.595 3.960 0.003 0.000 0.257 78 G HA3 -0.367 3.595 3.960 0.003 0.000 0.257 78 G C 1.136 176.173 174.900 0.227 0.000 1.010 78 G CA 0.953 46.200 45.100 0.244 0.000 0.736 78 G HN 0.639 nan 8.290 nan 0.000 0.513 79 S N -0.674 115.178 115.700 0.254 0.000 2.423 79 S HA 0.071 4.543 4.470 0.003 0.000 0.231 79 S C 2.195 176.905 174.600 0.183 0.000 1.014 79 S CA 1.099 59.483 58.200 0.307 0.000 0.965 79 S CB -0.090 63.342 63.200 0.386 0.000 0.785 79 S HN 0.833 nan 8.310 nan 0.000 0.495 80 I N 0.647 121.283 120.570 0.111 0.000 2.567 80 I HA -0.099 4.073 4.170 0.003 0.000 0.257 80 I C 1.779 177.860 176.117 -0.060 0.000 1.184 80 I CA 1.215 62.530 61.300 0.026 0.000 1.451 80 I CB -0.033 37.995 38.000 0.048 0.000 1.089 80 I HN 0.353 nan 8.210 nan 0.000 0.441 81 I N -0.111 120.382 120.570 -0.128 0.000 2.681 81 I HA -0.036 4.136 4.170 0.003 0.000 0.247 81 I C 2.619 178.534 176.117 -0.336 0.000 1.091 81 I CA 0.870 61.964 61.300 -0.344 0.000 1.442 81 I CB -0.570 36.996 38.000 -0.723 0.000 1.219 81 I HN 0.091 nan 8.210 nan 0.000 0.451 82 A N 0.061 122.752 122.820 -0.215 0.000 1.978 82 A HA -0.180 4.142 4.320 0.003 0.000 0.220 82 A C 1.462 178.724 177.584 -0.537 0.000 1.170 82 A CA 1.516 53.420 52.037 -0.221 0.000 0.636 82 A CB -0.608 18.285 19.000 -0.177 0.000 0.810 82 A HN 0.492 nan 8.150 nan 0.000 0.448 83 H N -0.562 118.522 119.070 0.023 0.000 2.481 83 H HA 0.190 4.748 4.556 0.003 0.000 0.273 83 H C 1.532 176.821 175.328 -0.065 0.000 1.145 83 H CA 0.516 56.562 56.048 -0.004 0.000 0.964 83 H CB 0.000 29.775 29.762 0.021 0.000 1.722 83 H HN 0.633 nan 8.280 nan 0.000 0.573 84 S N 0.401 116.072 115.700 -0.048 0.000 2.419 84 S HA -0.253 4.219 4.470 0.003 0.000 0.235 84 S C 1.802 176.359 174.600 -0.072 0.000 1.019 84 S CA 1.408 59.559 58.200 -0.081 0.000 0.982 84 S CB -0.424 62.716 63.200 -0.099 0.000 0.789 84 S HN 0.708 nan 8.310 nan 0.000 0.490 85 N N 2.437 121.118 118.700 -0.031 0.000 2.104 85 N HA -0.162 4.579 4.740 0.003 0.000 0.190 85 N C 1.883 177.372 175.510 -0.036 0.000 1.024 85 N CA 1.522 54.561 53.050 -0.019 0.000 0.853 85 N CB -0.670 37.824 38.487 0.013 0.000 1.008 85 N HN 0.704 nan 8.380 nan 0.000 0.424 86 I N -1.534 119.013 120.570 -0.039 0.000 2.628 86 I HA 0.142 4.314 4.170 0.003 0.000 0.255 86 I C 1.805 177.714 176.117 -0.346 0.000 1.119 86 I CA 0.736 61.989 61.300 -0.078 0.000 1.448 86 I CB -0.171 37.836 38.000 0.011 0.000 1.133 86 I HN 0.001 nan 8.210 nan 0.000 0.438 87 E N 1.296 121.204 120.200 -0.486 0.000 2.150 87 E HA -0.045 4.307 4.350 0.003 0.000 0.193 87 E C 2.028 178.154 176.600 -0.790 0.000 0.985 87 E CA 1.087 56.834 56.400 -1.089 0.000 0.814 87 E CB -0.183 29.169 29.700 -0.579 0.000 0.752 87 E HN 0.546 nan 8.360 nan 0.000 0.466 88 L N 0.224 121.243 121.223 -0.340 0.000 2.610 88 L HA 0.027 4.369 4.340 0.003 0.000 0.232 88 L C 2.020 178.835 176.870 -0.091 0.000 1.149 88 L CA -0.036 54.707 54.840 -0.162 0.000 0.872 88 L CB -0.150 41.858 42.059 -0.085 0.000 0.992 88 L HN 0.100 nan 8.230 nan 0.000 0.447 89 A N -0.591 122.161 122.820 -0.113 0.000 2.178 89 A HA 0.095 4.417 4.320 0.003 0.000 0.211 89 A C 0.674 178.367 177.584 0.182 0.000 1.157 89 A CA -0.122 51.934 52.037 0.033 0.000 0.780 89 A CB -0.081 18.953 19.000 0.057 0.000 0.828 89 A HN 0.126 nan 8.150 nan 0.000 0.476 90 F N 0.146 120.109 119.950 0.021 0.000 2.553 90 F HA 0.248 4.777 4.527 0.003 0.000 0.356 90 F C -1.204 174.602 175.800 0.009 0.000 1.142 90 F CA -2.137 55.868 58.000 0.008 0.000 1.322 90 F CB -0.240 38.760 39.000 -0.000 0.000 1.126 90 F HN 0.004 nan 8.300 nan 0.000 0.599 91 P HA -0.165 nan 4.420 nan 0.000 0.216 91 P C 1.171 178.537 177.300 0.110 0.000 1.150 91 P CA 2.254 65.407 63.100 0.090 0.000 0.837 91 P CB 0.113 31.829 31.700 0.028 0.000 0.786 92 A N -1.166 121.731 122.820 0.129 0.000 2.206 92 A HA -0.049 4.272 4.320 0.003 0.000 0.211 92 A C 1.487 179.227 177.584 0.260 0.000 1.158 92 A CA 0.970 53.096 52.037 0.148 0.000 0.761 92 A CB -0.837 18.147 19.000 -0.026 0.000 0.801 92 A HN 0.110 nan 8.150 nan 0.000 0.473 93 N N 0.519 119.357 118.700 0.230 0.000 2.321 93 N HA 0.171 4.913 4.740 0.003 0.000 0.242 93 N C 0.433 176.018 175.510 0.124 0.000 1.141 93 N CA 0.385 53.567 53.050 0.220 0.000 0.864 93 N CB 0.571 39.150 38.487 0.153 0.000 1.100 93 N HN 0.366 nan 8.380 nan 0.000 0.510 94 G N -1.384 107.485 108.800 0.115 0.000 2.476 94 G HA2 0.433 4.395 3.960 0.003 0.000 0.269 94 G HA3 0.433 4.395 3.960 0.003 0.000 0.269 94 G C 0.936 175.875 174.900 0.065 0.000 1.195 94 G CA 0.084 45.229 45.100 0.075 0.000 0.843 94 G HN 0.210 nan 8.290 nan 0.000 0.545 95 G N -0.326 108.505 108.800 0.052 0.000 2.160 95 G HA2 -0.242 3.720 3.960 0.003 0.000 0.251 95 G HA3 -0.242 3.720 3.960 0.003 0.000 0.251 95 G C 0.769 175.691 174.900 0.037 0.000 1.008 95 G CA 0.639 45.768 45.100 0.049 0.000 0.724 95 G HN 0.716 nan 8.290 nan 0.000 0.514 96 L N -0.516 120.727 121.223 0.033 0.000 2.781 96 L HA 0.119 4.461 4.340 0.003 0.000 0.245 96 L C 2.668 179.549 176.870 0.019 0.000 1.118 96 L CA 0.845 55.701 54.840 0.026 0.000 0.918 96 L CB -0.220 41.855 42.059 0.025 0.000 1.246 96 L HN 0.213 nan 8.230 nan 0.000 0.526 97 T N -0.232 114.330 114.554 0.013 0.000 2.653 97 T HA -0.222 4.129 4.350 0.003 0.000 0.268 97 T C 1.287 175.992 174.700 0.009 0.000 1.035 97 T CA 1.924 64.025 62.100 0.002 0.000 1.154 97 T CB -0.214 68.655 68.868 0.001 0.000 0.862 97 T HN 0.263 nan 8.240 nan 0.000 0.441 98 D N 0.813 121.225 120.400 0.020 0.000 2.144 98 D HA -0.054 4.588 4.640 0.003 0.000 0.199 98 D C 2.387 178.719 176.300 0.054 0.000 0.984 98 D CA 1.267 55.283 54.000 0.027 0.000 0.834 98 D CB -0.630 40.184 40.800 0.022 0.000 0.955 98 D HN 0.384 nan 8.370 nan 0.000 0.465 99 T N 1.296 115.893 114.554 0.071 0.000 2.812 99 T HA -0.050 4.302 4.350 0.003 0.000 0.264 99 T C 2.023 176.786 174.700 0.104 0.000 1.042 99 T CA 0.245 62.439 62.100 0.157 0.000 1.140 99 T CB 0.064 69.025 68.868 0.155 0.000 0.870 99 T HN 0.073 nan 8.240 nan 0.000 0.445 100 I N 1.684 122.267 120.570 0.021 0.000 2.208 100 I HA -0.116 4.055 4.170 0.003 0.000 0.245 100 I C 2.518 178.586 176.117 -0.081 0.000 1.097 100 I CA 1.427 62.694 61.300 -0.054 0.000 1.363 100 I CB -0.949 37.010 38.000 -0.068 0.000 1.051 100 I HN 0.240 nan 8.210 nan 0.000 0.413 101 E N 0.792 120.969 120.200 -0.038 0.000 2.106 101 E HA -0.116 4.236 4.350 0.003 0.000 0.192 101 E C 2.326 178.919 176.600 -0.012 0.000 0.984 101 E CA 1.319 57.698 56.400 -0.035 0.000 0.806 101 E CB -0.243 29.450 29.700 -0.012 0.000 0.750 101 E HN 0.453 nan 8.360 nan 0.000 0.458 102 A N 1.118 123.961 122.820 0.040 0.000 1.902 102 A HA -0.129 4.193 4.320 0.003 0.000 0.217 102 A C 2.382 179.958 177.584 -0.012 0.000 1.181 102 A CA 1.095 53.182 52.037 0.084 0.000 0.623 102 A CB -0.674 18.486 19.000 0.267 0.000 0.818 102 A HN 0.184 nan 8.150 nan 0.000 0.443 103 L N -1.290 119.872 121.223 -0.101 0.000 2.109 103 L HA -0.117 4.225 4.340 0.003 0.000 0.207 103 L C 2.766 179.571 176.870 -0.107 0.000 1.086 103 L CA 1.332 56.054 54.840 -0.197 0.000 0.760 103 L CB -0.440 41.476 42.059 -0.237 0.000 0.910 103 L HN 0.439 nan 8.230 nan 0.000 0.437 104 R N 0.468 120.881 120.500 -0.146 0.000 2.083 104 R HA -0.215 4.127 4.340 0.003 0.000 0.237 104 R C 2.319 178.660 176.300 0.069 0.000 1.137 104 R CA 1.677 57.694 56.100 -0.138 0.000 0.951 104 R CB -0.264 29.925 30.300 -0.185 0.000 0.851 104 R HN 0.349 nan 8.270 nan 0.000 0.434 105 A N 0.232 123.071 122.820 0.032 0.000 1.902 105 A HA -0.117 4.205 4.320 0.003 0.000 0.217 105 A C 2.299 179.922 177.584 0.066 0.000 1.181 105 A CA 1.650 53.715 52.037 0.047 0.000 0.623 105 A CB -0.598 18.419 19.000 0.028 0.000 0.818 105 A HN 0.241 nan 8.150 nan 0.000 0.443 106 V N -0.052 119.907 119.914 0.074 0.000 2.332 106 V HA -0.209 3.913 4.120 0.003 0.000 0.248 106 V C 2.812 179.030 176.094 0.207 0.000 1.055 106 V CA 2.031 64.418 62.300 0.146 0.000 1.038 106 V CB -1.470 30.398 31.823 0.076 0.000 0.651 106 V HN 0.625 nan 8.190 nan 0.000 0.450 107 G N -0.289 108.631 108.800 0.200 0.000 2.421 107 G HA2 -0.227 3.734 3.960 0.003 0.000 0.216 107 G HA3 -0.227 3.734 3.960 0.003 0.000 0.216 107 G C 1.599 176.567 174.900 0.112 0.000 1.171 107 G CA 1.082 46.322 45.100 0.234 0.000 0.775 107 G HN 0.476 nan 8.290 nan 0.000 0.543 108 I N 0.989 121.643 120.570 0.141 0.000 2.226 108 I HA -0.157 4.015 4.170 0.003 0.000 0.245 108 I C 2.330 178.422 176.117 -0.042 0.000 1.100 108 I CA 0.847 62.167 61.300 0.034 0.000 1.374 108 I CB -0.165 37.879 38.000 0.073 0.000 1.057 108 I HN 0.074 nan 8.210 nan 0.000 0.413 109 N N -0.033 118.627 118.700 -0.066 0.000 2.309 109 N HA -0.152 4.590 4.740 0.003 0.000 0.182 109 N C 1.445 176.718 175.510 -0.394 0.000 1.018 109 N CA 1.272 54.191 53.050 -0.218 0.000 0.876 109 N CB -0.303 38.024 38.487 -0.267 0.000 0.972 109 N HN 0.508 nan 8.380 nan 0.000 0.434 110 H N -1.490 117.520 119.070 -0.101 0.000 2.705 110 H HA 0.324 4.882 4.556 0.003 0.000 0.269 110 H C 0.874 176.079 175.328 -0.205 0.000 0.998 110 H CA 0.385 56.333 56.048 -0.167 0.000 1.193 110 H CB 0.476 30.098 29.762 -0.234 0.000 1.485 110 H HN 0.156 nan 8.280 nan 0.000 0.521 111 G N 1.399 110.143 108.800 -0.092 0.000 2.272 111 G HA2 -0.245 3.717 3.960 0.003 0.000 0.280 111 G HA3 -0.245 3.717 3.960 0.003 0.000 0.280 111 G C 0.159 174.961 174.900 -0.165 0.000 1.067 111 G CA 0.430 45.453 45.100 -0.128 0.000 0.902 111 G HN 0.464 nan 8.290 nan 0.000 0.500 112 V N -2.212 117.599 119.914 -0.172 0.000 2.881 112 V HA 0.947 5.069 4.120 0.003 0.000 0.316 112 V C 0.762 176.801 176.094 -0.092 0.000 1.070 112 V CA -0.278 61.917 62.300 -0.175 0.000 0.976 112 V CB 1.692 33.295 31.823 -0.365 0.000 1.038 112 V HN 1.439 nan 8.190 nan 0.000 0.446 113 S N 1.791 117.489 115.700 -0.003 0.000 2.585 113 S HA 0.351 4.823 4.470 0.003 0.000 0.273 113 S C 0.559 175.204 174.600 0.075 0.000 1.339 113 S CA -0.216 57.949 58.200 -0.058 0.000 1.028 113 S CB 0.377 63.585 63.200 0.013 0.000 0.906 113 S HN 0.595 nan 8.310 nan 0.000 0.528 114 F N 1.911 121.907 119.950 0.076 0.000 2.171 114 F HA 0.137 4.666 4.527 0.004 0.000 0.300 114 F C 2.611 178.464 175.800 0.089 0.000 1.090 114 F CA 0.889 58.932 58.000 0.072 0.000 1.293 114 F CB -1.464 37.563 39.000 0.045 0.000 1.013 114 F HN 0.809 nan 8.300 nan 0.000 0.486 115 G N -0.494 108.462 108.800 0.259 0.000 2.402 115 G HA2 -0.204 3.757 3.960 0.003 0.000 0.216 115 G HA3 -0.204 3.757 3.960 0.003 0.000 0.216 115 G C 1.434 176.399 174.900 0.109 0.000 1.162 115 G CA 0.911 46.105 45.100 0.156 0.000 0.777 115 G HN 0.209 nan 8.290 nan 0.000 0.539 116 D N 0.124 120.602 120.400 0.130 0.000 2.097 116 D HA -0.079 4.563 4.640 0.003 0.000 0.197 116 D C 2.402 178.881 176.300 0.297 0.000 0.984 116 D CA 0.486 54.595 54.000 0.181 0.000 0.826 116 D CB -0.383 40.598 40.800 0.301 0.000 0.973 116 D HN 0.216 nan 8.370 nan 0.000 0.460 117 L N 0.806 122.262 121.223 0.388 0.000 2.079 117 L HA -0.115 4.227 4.340 0.003 0.000 0.210 117 L C 2.073 179.076 176.870 0.221 0.000 1.081 117 L CA 1.316 56.383 54.840 0.379 0.000 0.752 117 L CB -0.319 41.940 42.059 0.333 0.000 0.896 117 L HN 0.011 nan 8.230 nan 0.000 0.433 118 I N -1.100 119.570 120.570 0.167 0.000 2.315 118 I HA -0.231 3.941 4.170 0.003 0.000 0.248 118 I C 2.357 178.528 176.117 0.089 0.000 1.117 118 I CA 0.617 61.976 61.300 0.098 0.000 1.404 118 I CB -0.348 37.710 38.000 0.096 0.000 1.071 118 I HN 0.351 nan 8.210 nan 0.000 0.419 119 Q N 0.028 119.900 119.800 0.120 0.000 2.079 119 Q HA -0.194 4.148 4.340 0.003 0.000 0.200 119 Q C 2.142 178.174 176.000 0.054 0.000 0.974 119 Q CA 1.665 57.538 55.803 0.117 0.000 0.840 119 Q CB -0.574 28.266 28.738 0.170 0.000 0.898 119 Q HN 0.440 nan 8.270 nan 0.000 0.430 120 F N 1.305 121.118 119.950 -0.229 0.000 2.084 120 F HA -0.116 4.413 4.527 0.003 0.000 0.296 120 F C 2.199 177.813 175.800 -0.311 0.000 1.111 120 F CA 1.412 58.993 58.000 -0.698 0.000 1.224 120 F CB -0.424 37.964 39.000 -1.020 0.000 0.991 120 F HN 0.049 nan 8.300 nan 0.000 0.471 121 A N -0.865 121.904 122.820 -0.085 0.000 2.019 121 A HA -0.153 4.168 4.320 0.003 0.000 0.219 121 A C 2.152 179.724 177.584 -0.019 0.000 1.164 121 A CA 2.149 54.155 52.037 -0.052 0.000 0.644 121 A CB -1.344 17.624 19.000 -0.053 0.000 0.805 121 A HN 0.456 nan 8.150 nan 0.000 0.449 122 T N 0.054 114.580 114.554 -0.048 0.000 2.737 122 T HA 0.044 4.395 4.350 0.003 0.000 0.265 122 T C 2.287 176.908 174.700 -0.132 0.000 1.038 122 T CA 1.445 63.524 62.100 -0.034 0.000 1.144 122 T CB -0.406 68.461 68.868 -0.002 0.000 0.866 122 T HN 0.587 nan 8.240 nan 0.000 0.434 123 A N 1.056 123.744 122.820 -0.220 0.000 1.877 123 A HA -0.055 4.267 4.320 0.003 0.000 0.216 123 A C 2.577 179.956 177.584 -0.342 0.000 1.186 123 A CA 1.445 53.321 52.037 -0.268 0.000 0.620 123 A CB -1.059 17.759 19.000 -0.303 0.000 0.822 123 A HN 0.342 nan 8.150 nan 0.000 0.443 124 V N -0.028 119.593 119.914 -0.489 0.000 2.343 124 V HA -0.173 3.949 4.120 0.003 0.000 0.247 124 V C 2.827 178.695 176.094 -0.376 0.000 1.051 124 V CA 1.952 63.992 62.300 -0.433 0.000 1.036 124 V CB -1.528 29.990 31.823 -0.509 0.000 0.654 124 V HN 0.614 nan 8.190 nan 0.000 0.451 125 G N -0.821 107.755 108.800 -0.373 0.000 2.418 125 G HA2 -0.262 3.700 3.960 0.003 0.000 0.217 125 G HA3 -0.262 3.700 3.960 0.003 0.000 0.217 125 G C 1.621 176.279 174.900 -0.403 0.000 1.158 125 G CA 1.015 45.730 45.100 -0.641 0.000 0.771 125 G HN 0.403 nan 8.290 nan 0.000 0.545 126 M N 1.578 121.017 119.600 -0.268 0.000 2.229 126 M HA -0.078 4.404 4.480 0.003 0.000 0.264 126 M C 2.929 179.090 176.300 -0.231 0.000 1.063 126 M CA 1.503 56.658 55.300 -0.243 0.000 1.114 126 M CB -0.243 32.215 32.600 -0.236 0.000 1.387 126 M HN 0.439 nan 8.290 nan 0.000 0.420 127 S N 0.183 115.745 115.700 -0.230 0.000 2.469 127 S HA -0.130 4.342 4.470 0.003 0.000 0.238 127 S C 1.081 175.582 174.600 -0.166 0.000 0.998 127 S CA 1.410 59.502 58.200 -0.179 0.000 0.957 127 S CB -0.886 62.211 63.200 -0.172 0.000 0.764 127 S HN 0.587 nan 8.310 nan 0.000 0.514 128 N N -0.227 118.342 118.700 -0.218 0.000 2.412 128 N HA 0.169 4.911 4.740 0.003 0.000 0.184 128 N C -0.627 174.804 175.510 -0.132 0.000 1.101 128 N CA 0.163 53.103 53.050 -0.183 0.000 0.881 128 N CB 0.145 38.473 38.487 -0.265 0.000 0.969 128 N HN 0.346 nan 8.380 nan 0.000 0.459 129 c N 2.322 120.845 118.600 -0.128 0.000 2.264 129 c HA 0.377 4.948 4.570 0.003 0.000 0.324 129 c C -2.244 171.823 174.090 -0.037 0.000 1.267 129 c CA -2.013 54.270 56.329 -0.077 0.000 1.618 129 c CB 0.803 43.266 42.510 -0.079 0.000 2.278 129 c HN 0.163 nan 8.230 nan 0.000 0.499 130 P HA 0.203 nan 4.420 nan 0.000 0.264 130 P C 0.995 178.328 177.300 0.055 0.000 1.183 130 P CA 1.820 64.926 63.100 0.010 0.000 0.763 130 P CB 0.281 31.985 31.700 0.007 0.000 0.807 131 G N 1.630 110.467 108.800 0.061 0.000 2.241 131 G HA2 -0.241 3.721 3.960 0.003 0.000 0.244 131 G HA3 -0.241 3.721 3.960 0.003 0.000 0.244 131 G C 0.378 175.395 174.900 0.195 0.000 0.998 131 G CA 0.004 45.176 45.100 0.120 0.000 0.621 131 G HN 0.588 nan 8.290 nan 0.000 0.519 132 S N 3.307 119.054 115.700 0.077 0.000 2.562 132 S HA 0.481 4.953 4.470 0.003 0.000 0.281 132 S C -1.219 173.345 174.600 -0.059 0.000 1.333 132 S CA -0.104 58.030 58.200 -0.110 0.000 1.052 132 S CB 1.403 64.443 63.200 -0.267 0.000 0.884 132 S HN 0.552 nan 8.310 nan 0.000 0.506 133 P HA 0.236 nan 4.420 nan 0.000 0.276 133 P C -0.898 176.369 177.300 -0.055 0.000 1.261 133 P CA -0.601 62.494 63.100 -0.009 0.000 0.800 133 P CB 0.624 32.360 31.700 0.060 0.000 1.066 134 R N 0.865 121.344 120.500 -0.034 0.000 2.216 134 R HA 0.342 4.684 4.340 0.003 0.000 0.332 134 R C -0.205 176.067 176.300 -0.046 0.000 1.056 134 R CA -0.830 55.241 56.100 -0.049 0.000 0.901 134 R CB 0.078 30.360 30.300 -0.030 0.000 1.039 134 R HN 0.355 nan 8.270 nan 0.000 0.456 135 L N 2.303 123.485 121.223 -0.068 0.000 2.395 135 L HA 0.136 4.478 4.340 0.003 0.000 0.269 135 L C 0.829 177.680 176.870 -0.032 0.000 1.133 135 L CA 0.102 54.904 54.840 -0.062 0.000 0.812 135 L CB 0.810 42.817 42.059 -0.086 0.000 1.125 135 L HN 0.538 nan 8.230 nan 0.000 0.452 136 E N 1.628 121.811 120.200 -0.028 0.000 2.398 136 E HA 0.086 4.438 4.350 0.003 0.000 0.263 136 E C -1.552 175.071 176.600 0.039 0.000 1.046 136 E CA -0.136 56.256 56.400 -0.012 0.000 0.908 136 E CB 0.540 30.215 29.700 -0.041 0.000 0.963 136 E HN 0.356 nan 8.360 nan 0.000 0.431 137 F N 5.451 125.325 119.950 -0.126 0.000 2.562 137 F HA 0.375 4.904 4.527 0.003 0.000 0.319 137 F C -2.030 173.656 175.800 -0.189 0.000 1.154 137 F CA -1.007 56.893 58.000 -0.166 0.000 0.931 137 F CB 0.809 39.710 39.000 -0.166 0.000 1.198 137 F HN 0.311 nan 8.300 nan 0.000 0.444 138 L N 4.434 125.071 121.223 -0.977 0.000 2.334 138 L HA 0.685 5.027 4.340 0.003 0.000 0.276 138 L C 0.012 176.171 176.870 -1.186 0.000 1.014 138 L CA -0.486 53.833 54.840 -0.868 0.000 0.815 138 L CB 1.939 43.733 42.059 -0.442 0.000 1.268 138 L HN 0.706 nan 8.230 nan 0.000 0.428 139 T N 0.246 114.314 114.554 -0.811 0.000 2.908 139 T HA 0.675 5.027 4.350 0.003 0.000 0.290 139 T C 0.369 174.927 174.700 -0.236 0.000 1.034 139 T CA 0.301 62.090 62.100 -0.518 0.000 1.010 139 T CB 1.490 70.176 68.868 -0.302 0.000 1.068 139 T HN 0.877 nan 8.240 nan 0.000 0.481 140 G N 2.413 111.140 108.800 -0.121 0.000 2.260 140 G HA2 -0.123 3.839 3.960 0.003 0.000 0.179 140 G HA3 -0.123 3.839 3.960 0.003 0.000 0.179 140 G C 0.030 174.866 174.900 -0.107 0.000 1.002 140 G CA -0.545 44.509 45.100 -0.077 0.000 0.677 140 G HN 0.822 nan 8.290 nan 0.000 0.486 141 R N 1.452 121.802 120.500 -0.250 0.000 2.522 141 R HA 0.403 4.745 4.340 0.003 0.000 0.284 141 R C 0.959 177.238 176.300 -0.034 0.000 1.032 141 R CA 0.661 56.535 56.100 -0.378 0.000 1.049 141 R CB 0.743 30.571 30.300 -0.787 0.000 0.956 141 R HN 0.238 nan 8.270 nan 0.000 0.422 142 S N 1.347 117.148 115.700 0.168 0.000 2.558 142 S HA -0.086 4.386 4.470 0.003 0.000 0.288 142 S C 1.129 175.813 174.600 0.140 0.000 1.318 142 S CA -0.314 57.981 58.200 0.159 0.000 1.056 142 S CB 0.473 63.799 63.200 0.209 0.000 0.853 142 S HN 0.649 nan 8.310 nan 0.000 0.505 143 N N 2.079 120.815 118.700 0.061 0.000 2.463 143 N HA 0.004 4.746 4.740 0.003 0.000 0.181 143 N C -0.024 175.525 175.510 0.065 0.000 1.078 143 N CA 0.475 53.533 53.050 0.013 0.000 0.902 143 N CB -0.009 38.412 38.487 -0.111 0.000 0.970 143 N HN 0.576 nan 8.380 nan 0.000 0.451 144 S N -0.434 115.325 115.700 0.099 0.000 2.513 144 S HA 0.596 5.068 4.470 0.003 0.000 0.276 144 S C 0.021 174.733 174.600 0.187 0.000 1.254 144 S CA -0.708 57.564 58.200 0.120 0.000 1.053 144 S CB 1.399 64.651 63.200 0.088 0.000 0.958 144 S HN 0.262 nan 8.310 nan 0.000 0.491 145 S N 2.153 117.997 115.700 0.241 0.000 2.685 145 S HA 0.659 5.130 4.470 0.003 0.000 0.282 145 S C -1.307 173.480 174.600 0.311 0.000 1.159 145 S CA -1.053 57.326 58.200 0.299 0.000 0.833 145 S CB 1.154 64.571 63.200 0.361 0.000 1.151 145 S HN 0.773 nan 8.310 nan 0.000 0.485 146 Q N 0.139 120.042 119.800 0.171 0.000 2.416 146 Q HA 0.596 4.938 4.340 0.003 0.000 0.279 146 Q C -2.877 173.040 176.000 -0.139 0.000 1.101 146 Q CA -2.430 53.267 55.803 -0.177 0.000 0.830 146 Q CB 1.703 30.117 28.738 -0.540 0.000 1.402 146 Q HN 0.415 nan 8.270 nan 0.000 0.445 147 P HA -0.047 nan 4.420 nan 0.000 0.268 147 P C -0.781 176.663 177.300 0.240 0.000 1.205 147 P CA 0.046 63.074 63.100 -0.120 0.000 0.771 147 P CB 0.751 32.354 31.700 -0.161 0.000 0.858 148 S N 3.731 119.609 115.700 0.296 0.000 2.562 148 S HA 0.251 4.723 4.470 0.003 0.000 0.281 148 S C -2.173 172.627 174.600 0.334 0.000 1.333 148 S CA -1.128 57.266 58.200 0.324 0.000 1.052 148 S CB -0.539 62.865 63.200 0.340 0.000 0.884 148 S HN 0.200 nan 8.310 nan 0.000 0.506 149 P HA 0.220 nan 4.420 nan 0.000 0.269 149 P C -2.259 174.986 177.300 -0.092 0.000 1.215 149 P CA -1.002 62.142 63.100 0.072 0.000 0.780 149 P CB 0.043 31.735 31.700 -0.012 0.000 0.898 150 P HA -0.002 nan 4.420 nan 0.000 0.275 150 P C -0.299 176.716 177.300 -0.475 0.000 1.266 150 P CA 0.007 62.637 63.100 -0.782 0.000 0.793 150 P CB 0.286 31.656 31.700 -0.550 0.000 1.074 151 S N -1.853 113.543 115.700 -0.507 0.000 3.358 151 S HA -0.152 4.320 4.470 0.003 0.000 0.309 151 S C 0.888 175.369 174.600 -0.198 0.000 1.247 151 S CA 0.876 58.909 58.200 -0.277 0.000 0.961 151 S CB -2.233 60.857 63.200 -0.183 0.000 1.074 151 S HN 0.498 nan 8.310 nan 0.000 0.625 152 L N -0.213 120.883 121.223 -0.211 0.000 2.607 152 L HA 0.359 4.701 4.340 0.003 0.000 0.228 152 L C 0.512 177.304 176.870 -0.130 0.000 1.123 152 L CA 0.390 55.154 54.840 -0.126 0.000 0.890 152 L CB 0.032 42.036 42.059 -0.093 0.000 1.103 152 L HN 0.362 nan 8.230 nan 0.000 0.468 153 I N 1.036 121.493 120.570 -0.188 0.000 2.321 153 I HA 0.268 4.440 4.170 0.003 0.000 0.291 153 I C -1.979 174.064 176.117 -0.123 0.000 0.998 153 I CA -1.971 59.165 61.300 -0.273 0.000 1.227 153 I CB 1.149 38.875 38.000 -0.456 0.000 1.368 153 I HN -0.197 nan 8.210 nan 0.000 0.466 154 P HA 0.099 nan 4.420 nan 0.000 0.266 154 P C -0.024 177.355 177.300 0.132 0.000 1.195 154 P CA -0.094 63.073 63.100 0.111 0.000 0.768 154 P CB 0.561 32.396 31.700 0.225 0.000 0.838 155 G N 2.801 111.682 108.800 0.136 0.000 2.432 155 G HA2 0.429 4.391 3.960 0.003 0.000 0.331 155 G HA3 0.429 4.391 3.960 0.003 0.000 0.331 155 G C -1.867 173.147 174.900 0.191 0.000 1.170 155 G CA -1.374 43.834 45.100 0.179 0.000 0.943 155 G HN 0.256 nan 8.290 nan 0.000 0.483 156 P HA -0.019 nan 4.420 nan 0.000 0.223 156 P C 1.431 178.751 177.300 0.034 0.000 1.151 156 P CA 1.106 64.297 63.100 0.152 0.000 0.787 156 P CB 0.338 32.148 31.700 0.183 0.000 0.788 157 G N -0.838 107.984 108.800 0.036 0.000 3.042 157 G HA2 -0.014 3.948 3.960 0.003 0.000 0.212 157 G HA3 -0.014 3.948 3.960 0.003 0.000 0.212 157 G C 0.564 175.487 174.900 0.039 0.000 1.166 157 G CA -0.307 44.768 45.100 -0.040 0.000 0.767 157 G HN 0.321 nan 8.290 nan 0.000 0.546 158 N N 1.079 119.823 118.700 0.074 0.000 2.482 158 N HA 0.274 5.016 4.740 0.003 0.000 0.260 158 N C 0.586 176.121 175.510 0.041 0.000 1.236 158 N CA 0.065 53.154 53.050 0.065 0.000 0.938 158 N CB 0.710 39.244 38.487 0.079 0.000 1.128 158 N HN 0.181 nan 8.380 nan 0.000 0.448 159 T N -1.877 112.696 114.554 0.032 0.000 2.828 159 T HA 0.081 4.433 4.350 0.003 0.000 0.290 159 T C 1.551 176.268 174.700 0.028 0.000 1.019 159 T CA -0.901 61.210 62.100 0.018 0.000 1.031 159 T CB 0.825 69.701 68.868 0.013 0.000 1.001 159 T HN 0.124 nan 8.240 nan 0.000 0.531 160 V N 1.702 121.626 119.914 0.016 0.000 2.332 160 V HA -0.189 3.933 4.120 0.003 0.000 0.248 160 V C 3.005 179.122 176.094 0.037 0.000 1.055 160 V CA 2.491 64.807 62.300 0.026 0.000 1.038 160 V CB -1.450 30.377 31.823 0.006 0.000 0.651 160 V HN 1.107 nan 8.190 nan 0.000 0.450 161 T N 0.419 114.990 114.554 0.028 0.000 2.720 161 T HA -0.198 4.154 4.350 0.003 0.000 0.268 161 T C 2.066 176.790 174.700 0.040 0.000 1.037 161 T CA 1.672 63.791 62.100 0.031 0.000 1.144 161 T CB -0.457 68.424 68.868 0.022 0.000 0.864 161 T HN 0.589 nan 8.240 nan 0.000 0.444 162 A N 1.152 123.995 122.820 0.039 0.000 1.877 162 A HA -0.034 4.288 4.320 0.003 0.000 0.216 162 A C 2.310 179.931 177.584 0.062 0.000 1.186 162 A CA 1.291 53.355 52.037 0.044 0.000 0.620 162 A CB -0.799 18.227 19.000 0.042 0.000 0.822 162 A HN 0.517 nan 8.150 nan 0.000 0.443 163 I N -0.256 120.359 120.570 0.074 0.000 2.179 163 I HA -0.269 3.903 4.170 0.003 0.000 0.242 163 I C 2.389 178.571 176.117 0.108 0.000 1.088 163 I CA 1.248 62.609 61.300 0.101 0.000 1.357 163 I CB -0.395 37.669 38.000 0.107 0.000 1.051 163 I HN 0.292 nan 8.210 nan 0.000 0.409 164 L N 0.191 121.470 121.223 0.094 0.000 2.083 164 L HA -0.239 4.103 4.340 0.003 0.000 0.209 164 L C 2.137 179.064 176.870 0.096 0.000 1.083 164 L CA 1.221 56.121 54.840 0.100 0.000 0.752 164 L CB -0.770 41.339 42.059 0.082 0.000 0.899 164 L HN 0.274 nan 8.230 nan 0.000 0.433 165 D N -0.211 120.233 120.400 0.074 0.000 2.097 165 D HA -0.185 4.457 4.640 0.003 0.000 0.197 165 D C 2.247 178.590 176.300 0.073 0.000 0.984 165 D CA 1.002 55.039 54.000 0.062 0.000 0.826 165 D CB -0.091 40.734 40.800 0.041 0.000 0.973 165 D HN 0.059 nan 8.370 nan 0.000 0.460 166 R N 0.205 120.753 120.500 0.081 0.000 2.081 166 R HA -0.025 4.317 4.340 0.003 0.000 0.235 166 R C 1.998 178.386 176.300 0.147 0.000 1.131 166 R CA 1.118 57.271 56.100 0.088 0.000 0.960 166 R CB -0.359 29.991 30.300 0.082 0.000 0.856 166 R HN 0.061 nan 8.270 nan 0.000 0.436 167 M N -0.691 119.022 119.600 0.188 0.000 2.175 167 M HA 0.086 4.568 4.480 0.003 0.000 0.264 167 M C 2.149 178.631 176.300 0.304 0.000 1.063 167 M CA 1.689 57.163 55.300 0.291 0.000 1.119 167 M CB -1.282 31.469 32.600 0.251 0.000 1.377 167 M HN 0.396 nan 8.290 nan 0.000 0.415 168 G N -0.016 108.898 108.800 0.189 0.000 2.408 168 G HA2 -0.249 3.713 3.960 0.003 0.000 0.217 168 G HA3 -0.249 3.713 3.960 0.003 0.000 0.217 168 G C 1.238 176.193 174.900 0.091 0.000 1.150 168 G CA 1.219 46.399 45.100 0.134 0.000 0.776 168 G HN 0.456 nan 8.290 nan 0.000 0.542 169 D N 1.188 121.637 120.400 0.081 0.000 2.097 169 D HA -0.030 4.612 4.640 0.003 0.000 0.195 169 D C 2.654 178.984 176.300 0.049 0.000 0.989 169 D CA 1.556 55.577 54.000 0.034 0.000 0.827 169 D CB -0.461 40.344 40.800 0.008 0.000 0.966 169 D HN 0.217 nan 8.370 nan 0.000 0.456 170 A N -1.079 121.826 122.820 0.142 0.000 2.019 170 A HA 0.257 4.579 4.320 0.003 0.000 0.219 170 A C 1.989 179.635 177.584 0.104 0.000 1.164 170 A CA 1.922 54.109 52.037 0.250 0.000 0.644 170 A CB -0.462 18.792 19.000 0.423 0.000 0.805 170 A HN 0.651 nan 8.150 nan 0.000 0.449 171 G N -3.457 105.323 108.800 -0.033 0.000 2.273 171 G HA2 -0.047 3.915 3.960 0.003 0.000 0.162 171 G HA3 -0.047 3.915 3.960 0.003 0.000 0.162 171 G C -0.111 174.560 174.900 -0.381 0.000 1.006 171 G CA -0.259 44.697 45.100 -0.240 0.000 0.704 171 G HN 0.268 nan 8.290 nan 0.000 0.487 172 F N 2.837 122.840 119.950 0.089 0.000 2.404 172 F HA 0.650 5.179 4.527 0.004 0.000 0.339 172 F C 1.200 177.039 175.800 0.065 0.000 1.105 172 F CA -0.243 57.802 58.000 0.074 0.000 1.087 172 F CB 1.695 40.746 39.000 0.084 0.000 1.143 172 F HN 0.184 nan 8.300 nan 0.000 0.491 173 S N 2.347 118.181 115.700 0.223 0.000 2.624 173 S HA 0.303 4.775 4.470 0.003 0.000 0.263 173 S C -2.022 172.676 174.600 0.163 0.000 1.287 173 S CA -1.059 57.231 58.200 0.150 0.000 0.990 173 S CB 1.196 64.460 63.200 0.107 0.000 0.950 173 S HN 0.377 nan 8.310 nan 0.000 0.561 174 P HA -0.105 nan 4.420 nan 0.000 0.216 174 P C 0.669 178.045 177.300 0.127 0.000 1.150 174 P CA 1.353 64.526 63.100 0.121 0.000 0.843 174 P CB -0.072 31.687 31.700 0.097 0.000 0.787 175 D N -0.579 119.887 120.400 0.110 0.000 2.097 175 D HA -0.158 4.484 4.640 0.003 0.000 0.195 175 D C 1.853 178.215 176.300 0.103 0.000 0.989 175 D CA 1.174 55.233 54.000 0.097 0.000 0.827 175 D CB -0.564 40.280 40.800 0.074 0.000 0.966 175 D HN 0.329 nan 8.370 nan 0.000 0.456 176 E N -0.001 120.278 120.200 0.133 0.000 2.204 176 E HA -0.079 4.273 4.350 0.003 0.000 0.194 176 E C 2.200 178.833 176.600 0.054 0.000 0.989 176 E CA 0.236 56.720 56.400 0.141 0.000 0.824 176 E CB 0.241 30.126 29.700 0.308 0.000 0.756 176 E HN 0.085 nan 8.360 nan 0.000 0.477 177 V N 0.773 120.732 119.914 0.075 0.000 2.295 177 V HA -0.236 3.886 4.120 0.003 0.000 0.246 177 V C 2.299 178.429 176.094 0.060 0.000 1.049 177 V CA 1.343 63.655 62.300 0.020 0.000 1.024 177 V CB -0.347 31.533 31.823 0.095 0.000 0.648 177 V HN 0.143 nan 8.190 nan 0.000 0.447 178 V N 0.361 120.360 119.914 0.141 0.000 2.343 178 V HA -0.251 3.871 4.120 0.003 0.000 0.247 178 V C 2.270 178.428 176.094 0.107 0.000 1.051 178 V CA 2.157 64.570 62.300 0.188 0.000 1.036 178 V CB -0.758 31.198 31.823 0.222 0.000 0.654 178 V HN 0.563 nan 8.190 nan 0.000 0.451 179 D N -0.102 120.343 120.400 0.074 0.000 2.117 179 D HA -0.132 4.510 4.640 0.003 0.000 0.197 179 D C 1.982 178.391 176.300 0.182 0.000 0.987 179 D CA 0.913 54.974 54.000 0.102 0.000 0.829 179 D CB -0.283 40.565 40.800 0.079 0.000 0.961 179 D HN 0.245 nan 8.370 nan 0.000 0.460 180 L N 0.597 121.846 121.223 0.043 0.000 2.083 180 L HA -0.101 4.241 4.340 0.003 0.000 0.209 180 L C 1.885 178.738 176.870 -0.029 0.000 1.083 180 L CA 0.943 55.764 54.840 -0.032 0.000 0.752 180 L CB -0.592 41.287 42.059 -0.301 0.000 0.899 180 L HN 0.069 nan 8.230 nan 0.000 0.433 181 L N -0.544 120.612 121.223 -0.111 0.000 2.633 181 L HA -0.012 4.330 4.340 0.003 0.000 0.235 181 L C 2.416 179.073 176.870 -0.355 0.000 1.163 181 L CA 1.251 55.915 54.840 -0.293 0.000 0.859 181 L CB -1.807 40.148 42.059 -0.172 0.000 0.973 181 L HN 0.272 nan 8.230 nan 0.000 0.451 182 A N -0.445 122.325 122.820 -0.084 0.000 2.070 182 A HA -0.111 4.211 4.320 0.003 0.000 0.220 182 A C 2.437 179.829 177.584 -0.320 0.000 1.159 182 A CA 1.283 53.204 52.037 -0.193 0.000 0.656 182 A CB -0.372 18.602 19.000 -0.043 0.000 0.800 182 A HN 0.386 nan 8.150 nan 0.000 0.453 183 A N -1.160 121.525 122.820 -0.225 0.000 2.125 183 A HA -0.171 4.151 4.320 0.003 0.000 0.219 183 A C 1.660 179.150 177.584 -0.158 0.000 1.156 183 A CA 1.238 53.197 52.037 -0.131 0.000 0.671 183 A CB -1.013 17.998 19.000 0.019 0.000 0.794 183 A HN 0.776 nan 8.150 nan 0.000 0.459 184 H N -1.360 117.326 119.070 -0.640 0.000 2.556 184 H HA 0.057 4.615 4.556 0.003 0.000 0.268 184 H C 1.872 176.720 175.328 -0.800 0.000 0.996 184 H CA 0.431 55.982 56.048 -0.829 0.000 1.157 184 H CB 0.299 29.248 29.762 -1.356 0.000 1.355 184 H HN 0.551 nan 8.280 nan 0.000 0.597 185 S N 0.536 115.950 115.700 -0.477 0.000 2.562 185 S HA -0.011 4.461 4.470 0.003 0.000 0.221 185 S C 0.607 175.142 174.600 -0.108 0.000 0.975 185 S CA 0.169 58.228 58.200 -0.235 0.000 0.918 185 S CB 0.136 63.160 63.200 -0.294 0.000 0.772 185 S HN 0.140 nan 8.310 nan 0.000 0.531 186 L N 1.893 123.059 121.223 -0.095 0.000 2.732 186 L HA 0.659 5.001 4.340 0.003 0.000 0.246 186 L C -0.249 176.566 176.870 -0.093 0.000 1.407 186 L CA -0.151 54.659 54.840 -0.051 0.000 0.861 186 L CB 0.195 42.250 42.059 -0.006 0.000 1.161 186 L HN 0.203 nan 8.230 nan 0.000 0.510 187 A N -0.099 122.646 122.820 -0.126 0.000 2.572 187 A HA 0.943 5.265 4.320 0.003 0.000 0.295 187 A C -0.458 177.026 177.584 -0.166 0.000 1.072 187 A CA 0.041 51.972 52.037 -0.178 0.000 0.691 187 A CB 1.875 20.684 19.000 -0.317 0.000 1.291 187 A HN 0.304 nan 8.150 nan 0.000 0.404 188 S N -0.072 115.508 115.700 -0.201 0.000 2.794 188 S HA 0.808 5.280 4.470 0.003 0.000 0.299 188 S C -0.986 173.440 174.600 -0.291 0.000 1.179 188 S CA -0.477 57.596 58.200 -0.211 0.000 0.838 188 S CB 1.455 64.525 63.200 -0.216 0.000 1.206 188 S HN 1.619 nan 8.310 nan 0.000 0.523 189 Q N -0.549 119.022 119.800 -0.380 0.000 2.413 189 Q HA 0.725 5.067 4.340 0.003 0.000 0.276 189 Q C -0.441 175.317 176.000 -0.403 0.000 1.099 189 Q CA -0.687 54.855 55.803 -0.434 0.000 0.814 189 Q CB 1.725 30.009 28.738 -0.757 0.000 1.379 189 Q HN 0.733 nan 8.270 nan 0.000 0.436 190 E N 1.090 121.117 120.200 -0.289 0.000 2.399 190 E HA 0.179 4.531 4.350 0.003 0.000 0.206 190 E C 0.812 177.418 176.600 0.009 0.000 0.812 190 E CA 0.484 56.764 56.400 -0.200 0.000 1.138 190 E CB 0.736 30.328 29.700 -0.179 0.000 1.140 190 E HN 0.850 nan 8.360 nan 0.000 0.536 191 G N 0.400 109.189 108.800 -0.018 0.000 3.159 191 G HA2 0.050 4.012 3.960 0.003 0.000 0.232 191 G HA3 0.050 4.012 3.960 0.003 0.000 0.232 191 G C 1.125 176.056 174.900 0.051 0.000 1.116 191 G CA -0.071 45.054 45.100 0.041 0.000 0.767 191 G HN -0.037 nan 8.290 nan 0.000 0.547 192 L N -0.035 121.186 121.223 -0.004 0.000 2.249 192 L HA 0.327 4.669 4.340 0.003 0.000 0.207 192 L C 0.743 177.713 176.870 0.166 0.000 1.090 192 L CA 0.698 55.608 54.840 0.116 0.000 0.802 192 L CB -0.117 41.963 42.059 0.035 0.000 0.947 192 L HN 0.283 nan 8.230 nan 0.000 0.453 193 N N -1.511 117.236 118.700 0.078 0.000 2.653 193 N HA 0.036 4.778 4.740 0.003 0.000 0.261 193 N C 0.712 176.284 175.510 0.105 0.000 1.216 193 N CA 0.363 53.506 53.050 0.156 0.000 0.784 193 N CB 0.778 39.443 38.487 0.296 0.000 1.327 193 N HN -0.025 nan 8.380 nan 0.000 0.539 194 S N 0.962 116.729 115.700 0.112 0.000 2.474 194 S HA -0.086 4.385 4.470 0.003 0.000 0.235 194 S C 1.877 176.556 174.600 0.132 0.000 0.997 194 S CA 0.663 58.945 58.200 0.136 0.000 0.949 194 S CB 0.039 63.302 63.200 0.105 0.000 0.766 194 S HN 0.560 nan 8.310 nan 0.000 0.517 195 A N 2.163 125.050 122.820 0.112 0.000 2.067 195 A HA 0.228 4.549 4.320 0.003 0.000 0.219 195 A C 1.516 179.171 177.584 0.118 0.000 1.158 195 A CA 0.934 53.030 52.037 0.098 0.000 0.661 195 A CB -0.701 18.352 19.000 0.089 0.000 0.801 195 A HN 0.864 nan 8.150 nan 0.000 0.452 196 I N -4.444 116.210 120.570 0.140 0.000 2.954 196 I HA 0.432 4.604 4.170 0.003 0.000 0.312 196 I C -0.208 175.992 176.117 0.139 0.000 1.391 196 I CA -1.017 60.366 61.300 0.139 0.000 0.906 196 I CB -0.013 38.076 38.000 0.148 0.000 2.079 196 I HN 0.038 nan 8.210 nan 0.000 0.618 197 F N 4.220 124.170 119.950 -0.001 0.000 2.623 197 F HA 0.138 4.667 4.527 0.003 0.000 0.383 197 F C 1.512 177.294 175.800 -0.030 0.000 1.077 197 F CA 0.602 58.586 58.000 -0.027 0.000 1.268 197 F CB 0.231 39.221 39.000 -0.017 0.000 1.053 197 F HN 0.509 nan 8.300 nan 0.000 0.571 198 R N 1.776 121.951 120.500 -0.542 0.000 3.770 198 R HA -0.188 4.154 4.340 0.003 0.000 0.305 198 R C -0.184 176.004 176.300 -0.186 0.000 1.184 198 R CA 0.656 56.483 56.100 -0.455 0.000 0.823 198 R CB -2.316 27.705 30.300 -0.464 0.000 1.285 198 R HN 0.732 nan 8.270 nan 0.000 0.499 199 S N 0.526 116.158 115.700 -0.114 0.000 2.516 199 S HA 0.339 4.811 4.470 0.003 0.000 0.282 199 S C -1.962 172.632 174.600 -0.010 0.000 1.286 199 S CA -1.213 56.988 58.200 0.002 0.000 1.066 199 S CB 1.069 64.335 63.200 0.111 0.000 0.884 199 S HN -0.047 nan 8.310 nan 0.000 0.491 200 P HA 0.211 nan 4.420 nan 0.000 0.272 200 P C 0.284 177.647 177.300 0.105 0.000 1.223 200 P CA -0.619 62.500 63.100 0.032 0.000 0.784 200 P CB 0.444 32.171 31.700 0.045 0.000 0.923 201 L N 0.747 122.019 121.223 0.081 0.000 2.446 201 L HA 0.159 4.501 4.340 0.003 0.000 0.219 201 L C 0.834 177.845 176.870 0.236 0.000 1.116 201 L CA 1.565 56.508 54.840 0.172 0.000 0.844 201 L CB -0.917 41.189 42.059 0.078 0.000 0.970 201 L HN 0.487 nan 8.230 nan 0.000 0.457 202 D N -4.080 116.426 120.400 0.178 0.000 2.652 202 D HA 0.139 4.781 4.640 0.003 0.000 0.285 202 D C 0.745 177.144 176.300 0.165 0.000 1.173 202 D CA 0.137 54.256 54.000 0.198 0.000 0.981 202 D CB 0.492 41.416 40.800 0.206 0.000 1.440 202 D HN -0.146 nan 8.370 nan 0.000 0.485 203 S N -1.574 114.237 115.700 0.185 0.000 2.555 203 S HA 0.033 4.505 4.470 0.003 0.000 0.230 203 S C 0.784 175.420 174.600 0.062 0.000 0.978 203 S CA 0.761 59.039 58.200 0.130 0.000 0.934 203 S CB -0.988 62.277 63.200 0.108 0.000 0.766 203 S HN 0.738 nan 8.310 nan 0.000 0.533 204 T N -0.755 113.830 114.554 0.052 0.000 3.401 204 T HA 0.435 4.787 4.350 0.003 0.000 0.341 204 T C -2.080 172.628 174.700 0.013 0.000 1.674 204 T CA -1.583 60.531 62.100 0.023 0.000 1.600 204 T CB 1.360 70.237 68.868 0.015 0.000 0.974 204 T HN 0.035 nan 8.240 nan 0.000 0.672 205 P HA -0.073 nan 4.420 nan 0.000 0.228 205 P C 0.712 178.002 177.300 -0.017 0.000 1.151 205 P CA 0.827 63.919 63.100 -0.013 0.000 0.770 205 P CB 0.254 31.940 31.700 -0.023 0.000 0.786 206 Q N -0.701 119.093 119.800 -0.009 0.000 2.198 206 Q HA 0.218 4.559 4.340 0.003 0.000 0.209 206 Q C -0.324 175.678 176.000 0.002 0.000 0.848 206 Q CA -0.046 55.750 55.803 -0.012 0.000 0.974 206 Q CB 1.168 29.897 28.738 -0.016 0.000 1.115 206 Q HN 0.069 nan 8.270 nan 0.000 0.494 207 V N 1.167 121.090 119.914 0.014 0.000 2.531 207 V HA 0.238 4.359 4.120 0.003 0.000 0.301 207 V C -0.888 175.239 176.094 0.055 0.000 1.034 207 V CA -0.832 61.486 62.300 0.031 0.000 0.865 207 V CB 1.418 33.248 31.823 0.012 0.000 0.995 207 V HN 0.162 nan 8.190 nan 0.000 0.424 208 F N 6.867 126.770 119.950 -0.078 0.000 2.464 208 F HA 0.480 5.009 4.527 0.003 0.000 0.353 208 F C 0.196 175.955 175.800 -0.069 0.000 1.191 208 F CA -0.504 57.432 58.000 -0.108 0.000 1.147 208 F CB -0.282 38.636 39.000 -0.138 0.000 1.294 208 F HN 0.750 nan 8.300 nan 0.000 0.583 209 D N 0.849 121.033 120.400 -0.361 0.000 2.732 209 D HA 0.196 4.838 4.640 0.003 0.000 0.292 209 D C 0.700 176.850 176.300 -0.251 0.000 1.135 209 D CA -0.158 53.680 54.000 -0.271 0.000 1.071 209 D CB 0.542 41.284 40.800 -0.097 0.000 1.457 209 D HN 0.139 nan 8.370 nan 0.000 0.547 210 T N -2.925 111.563 114.554 -0.111 0.000 3.118 210 T HA -0.110 4.242 4.350 0.003 0.000 0.260 210 T C 1.214 175.966 174.700 0.086 0.000 1.139 210 T CA 0.625 62.736 62.100 0.020 0.000 1.085 210 T CB -0.229 68.632 68.868 -0.011 0.000 0.934 210 T HN 0.213 nan 8.240 nan 0.000 0.518 211 Q N 0.434 120.264 119.800 0.050 0.000 2.197 211 Q HA -0.093 4.249 4.340 0.003 0.000 0.207 211 Q C 1.736 177.799 176.000 0.105 0.000 0.984 211 Q CA 1.278 57.133 55.803 0.087 0.000 0.869 211 Q CB -0.765 28.023 28.738 0.083 0.000 0.906 211 Q HN 0.741 nan 8.270 nan 0.000 0.426 212 F N 0.170 120.066 119.950 -0.089 0.000 2.134 212 F HA -0.240 4.288 4.527 0.003 0.000 0.299 212 F C 1.684 177.408 175.800 -0.128 0.000 1.097 212 F CA 1.221 59.123 58.000 -0.163 0.000 1.264 212 F CB -0.378 38.404 39.000 -0.363 0.000 1.001 212 F HN -0.009 nan 8.300 nan 0.000 0.479 213 Y N 0.167 120.312 120.300 -0.260 0.000 2.314 213 Y HA -0.097 4.455 4.550 0.003 0.000 0.293 213 Y C 2.373 178.282 175.900 0.014 0.000 1.129 213 Y CA 1.492 59.395 58.100 -0.328 0.000 1.201 213 Y CB -0.644 37.566 38.460 -0.417 0.000 0.999 213 Y HN 0.069 nan 8.280 nan 0.000 0.541 214 I N -0.082 120.594 120.570 0.178 0.000 2.163 214 I HA -0.250 3.922 4.170 0.003 0.000 0.240 214 I C 2.038 178.218 176.117 0.104 0.000 1.081 214 I CA 1.563 62.983 61.300 0.200 0.000 1.353 214 I CB -0.350 37.757 38.000 0.177 0.000 1.054 214 I HN 0.199 nan 8.210 nan 0.000 0.407 215 E N 0.300 120.525 120.200 0.041 0.000 2.150 215 E HA -0.170 4.182 4.350 0.003 0.000 0.193 215 E C 2.023 178.553 176.600 -0.118 0.000 0.985 215 E CA 1.764 58.146 56.400 -0.030 0.000 0.814 215 E CB -0.100 29.614 29.700 0.022 0.000 0.752 215 E HN 0.589 nan 8.360 nan 0.000 0.466 216 T N -0.528 113.941 114.554 -0.141 0.000 3.072 216 T HA -0.049 4.302 4.350 0.003 0.000 0.266 216 T C 1.579 176.200 174.700 -0.133 0.000 1.127 216 T CA 0.335 62.338 62.100 -0.161 0.000 1.107 216 T CB 0.080 68.815 68.868 -0.222 0.000 0.910 216 T HN -0.029 nan 8.240 nan 0.000 0.513 217 L N -0.007 121.182 121.223 -0.056 0.000 2.529 217 L HA 0.508 4.850 4.340 0.003 0.000 0.223 217 L C 0.663 177.459 176.870 -0.123 0.000 1.113 217 L CA 0.084 54.879 54.840 -0.074 0.000 0.861 217 L CB -0.651 41.445 42.059 0.062 0.000 1.012 217 L HN 0.320 nan 8.230 nan 0.000 0.461 218 L N 0.263 121.408 121.223 -0.129 0.000 2.452 218 L HA 0.062 4.403 4.340 0.003 0.000 0.267 218 L C 0.573 177.349 176.870 -0.157 0.000 1.188 218 L CA -0.253 54.499 54.840 -0.147 0.000 0.821 218 L CB 0.217 42.183 42.059 -0.155 0.000 1.102 218 L HN 0.034 nan 8.230 nan 0.000 0.470 219 K N 1.318 121.635 120.400 -0.138 0.000 2.451 219 K HA 0.186 4.508 4.320 0.003 0.000 0.280 219 K C 0.369 176.885 176.600 -0.140 0.000 1.020 219 K CA -0.168 56.042 56.287 -0.127 0.000 1.008 219 K CB 0.141 32.581 32.500 -0.101 0.000 0.917 219 K HN 0.704 nan 8.250 nan 0.000 0.478 220 G N 1.745 110.461 108.800 -0.140 0.000 2.335 220 G HA2 0.054 4.016 3.960 0.003 0.000 0.268 220 G HA3 0.054 4.016 3.960 0.003 0.000 0.268 220 G C 0.148 174.980 174.900 -0.114 0.000 1.228 220 G CA -0.269 44.744 45.100 -0.146 0.000 0.968 220 G HN 0.627 nan 8.290 nan 0.000 0.459 221 T N 1.148 115.635 114.554 -0.111 0.000 2.964 221 T HA 0.187 4.539 4.350 0.003 0.000 0.250 221 T C 0.946 175.612 174.700 -0.058 0.000 0.982 221 T CA 0.629 62.684 62.100 -0.075 0.000 0.959 221 T CB 0.386 69.215 68.868 -0.065 0.000 1.141 221 T HN 0.476 nan 8.240 nan 0.000 0.494 222 T N 2.028 116.542 114.554 -0.067 0.000 2.863 222 T HA 0.479 4.831 4.350 0.003 0.000 0.285 222 T C -0.927 173.742 174.700 -0.052 0.000 1.009 222 T CA -0.554 61.523 62.100 -0.039 0.000 0.989 222 T CB 2.439 71.300 68.868 -0.010 0.000 1.004 222 T HN 0.064 nan 8.240 nan 0.000 0.455 223 Q N 3.681 123.463 119.800 -0.030 0.000 2.368 223 Q HA 0.267 4.609 4.340 0.003 0.000 0.256 223 Q C -1.567 174.432 176.000 -0.001 0.000 0.980 223 Q CA -2.238 53.547 55.803 -0.032 0.000 0.887 223 Q CB 1.149 29.875 28.738 -0.019 0.000 1.221 223 Q HN 0.323 nan 8.270 nan 0.000 0.458 224 P HA 0.021 nan 4.420 nan 0.000 0.222 224 P C 0.305 177.648 177.300 0.072 0.000 1.153 224 P CA 0.544 63.677 63.100 0.055 0.000 0.798 224 P CB 0.450 32.198 31.700 0.079 0.000 0.796 225 G N 0.180 109.025 108.800 0.075 0.000 2.887 225 G HA2 0.421 4.383 3.960 0.003 0.000 0.277 225 G HA3 0.421 4.383 3.960 0.003 0.000 0.277 225 G C -1.944 172.991 174.900 0.058 0.000 1.346 225 G CA -1.128 44.021 45.100 0.081 0.000 1.058 225 G HN -0.160 nan 8.290 nan 0.000 0.535 226 P HA 0.039 nan 4.420 nan 0.000 0.217 226 P C 0.715 178.040 177.300 0.041 0.000 1.150 226 P CA 1.295 64.422 63.100 0.045 0.000 0.832 226 P CB 0.188 31.915 31.700 0.045 0.000 0.787 227 S N -2.385 113.346 115.700 0.052 0.000 2.794 227 S HA 0.578 5.050 4.470 0.003 0.000 0.299 227 S C -0.829 173.805 174.600 0.056 0.000 1.179 227 S CA -1.021 57.207 58.200 0.047 0.000 0.838 227 S CB 0.742 63.974 63.200 0.052 0.000 1.206 227 S HN -0.161 nan 8.310 nan 0.000 0.523 228 L N 1.158 122.410 121.223 0.048 0.000 2.325 228 L HA 0.684 5.026 4.340 0.003 0.000 0.279 228 L C 0.998 177.926 176.870 0.096 0.000 1.054 228 L CA -0.527 54.340 54.840 0.046 0.000 0.804 228 L CB 1.260 43.320 42.059 0.001 0.000 1.200 228 L HN 1.012 nan 8.230 nan 0.000 0.436 229 G N 0.905 109.797 108.800 0.152 0.000 2.583 229 G HA2 0.293 4.255 3.960 0.003 0.000 0.280 229 G HA3 0.293 4.255 3.960 0.003 0.000 0.280 229 G C -1.040 173.997 174.900 0.230 0.000 1.376 229 G CA -0.505 44.728 45.100 0.222 0.000 1.043 229 G HN 0.350 nan 8.290 nan 0.000 0.538 230 F N 0.981 121.017 119.950 0.143 0.000 2.538 230 F HA 0.384 4.912 4.527 0.002 0.000 0.371 230 F C 1.116 177.013 175.800 0.161 0.000 1.087 230 F CA 0.249 58.323 58.000 0.122 0.000 1.250 230 F CB 0.635 39.697 39.000 0.104 0.000 1.110 230 F HN 1.103 nan 8.300 nan 0.000 0.570 231 A N 3.496 125.894 122.820 -0.704 0.000 2.826 231 A HA -0.306 4.016 4.320 0.003 0.000 0.274 231 A C 0.511 177.985 177.584 -0.183 0.000 1.443 231 A CA 1.178 52.906 52.037 -0.516 0.000 0.833 231 A CB -2.468 16.171 19.000 -0.601 0.000 1.023 231 A HN 0.848 nan 8.150 nan 0.000 0.600 232 E N 0.161 120.278 120.200 -0.138 0.000 2.249 232 E HA 0.467 4.819 4.350 0.003 0.000 0.280 232 E C -0.035 176.414 176.600 -0.252 0.000 1.016 232 E CA -0.618 55.629 56.400 -0.255 0.000 0.830 232 E CB 0.542 30.128 29.700 -0.190 0.000 1.081 232 E HN 0.430 nan 8.360 nan 0.000 0.395 233 E N 2.478 122.481 120.200 -0.328 0.000 2.281 233 E HA 0.263 4.615 4.350 0.003 0.000 0.262 233 E C -0.705 175.740 176.600 -0.259 0.000 0.933 233 E CA -1.026 55.229 56.400 -0.241 0.000 0.809 233 E CB 1.311 30.885 29.700 -0.210 0.000 1.242 233 E HN 0.401 nan 8.360 nan 0.000 0.418 234 L N 1.495 122.606 121.223 -0.186 0.000 2.453 234 L HA 0.060 4.402 4.340 0.003 0.000 0.272 234 L C 0.759 177.515 176.870 -0.190 0.000 1.182 234 L CA 0.601 55.342 54.840 -0.164 0.000 0.858 234 L CB 0.393 42.379 42.059 -0.121 0.000 1.120 234 L HN 0.557 nan 8.230 nan 0.000 0.474 235 S N 5.135 120.720 115.700 -0.191 0.000 2.758 235 S HA 0.634 5.106 4.470 0.003 0.000 0.292 235 S C -2.005 172.437 174.600 -0.263 0.000 1.131 235 S CA -0.961 57.100 58.200 -0.230 0.000 0.997 235 S CB 1.547 64.623 63.200 -0.206 0.000 1.111 235 S HN 0.560 nan 8.310 nan 0.000 0.552 236 P HA 0.248 nan 4.420 nan 0.000 0.239 236 P C -0.501 176.553 177.300 -0.410 0.000 1.188 236 P CA 0.427 63.224 63.100 -0.505 0.000 0.794 236 P CB -0.302 30.961 31.700 -0.728 0.000 0.937 237 F N -2.539 117.403 119.950 -0.013 0.000 2.719 237 F HA 0.565 5.093 4.527 0.002 0.000 0.309 237 F C -2.993 172.810 175.800 0.005 0.000 1.138 237 F CA -3.604 54.393 58.000 -0.004 0.000 0.943 237 F CB -0.517 38.483 39.000 0.001 0.000 1.304 237 F HN -0.412 nan 8.300 nan 0.000 0.445 238 P HA 0.173 nan 4.420 nan 0.000 0.263 238 P C 0.814 178.217 177.300 0.172 0.000 1.175 238 P CA 1.845 65.037 63.100 0.153 0.000 0.761 238 P CB 0.676 32.439 31.700 0.105 0.000 0.794 239 G N 1.819 110.702 108.800 0.138 0.000 2.284 239 G HA2 -0.268 3.694 3.960 0.003 0.000 0.247 239 G HA3 -0.268 3.694 3.960 0.003 0.000 0.247 239 G C 0.139 175.139 174.900 0.167 0.000 1.012 239 G CA 0.305 45.488 45.100 0.138 0.000 0.618 239 G HN 0.675 nan 8.290 nan 0.000 0.521 240 E N -0.084 120.232 120.200 0.194 0.000 2.249 240 E HA 0.599 4.951 4.350 0.003 0.000 0.280 240 E C -0.805 175.878 176.600 0.138 0.000 1.016 240 E CA -1.049 55.456 56.400 0.174 0.000 0.830 240 E CB 0.439 30.226 29.700 0.144 0.000 1.081 240 E HN 0.206 nan 8.360 nan 0.000 0.395 241 F N 4.026 123.988 119.950 0.020 0.000 2.408 241 F HA 0.390 4.919 4.527 0.003 0.000 0.344 241 F C -0.319 175.483 175.800 0.004 0.000 1.112 241 F CA -0.678 57.327 58.000 0.007 0.000 1.096 241 F CB 0.957 39.959 39.000 0.004 0.000 1.129 241 F HN 0.368 nan 8.300 nan 0.000 0.486 242 R N 7.963 128.137 120.500 -0.543 0.000 2.439 242 R HA 0.398 4.740 4.340 0.003 0.000 0.310 242 R C -1.032 175.017 176.300 -0.417 0.000 0.955 242 R CA -0.782 55.142 56.100 -0.294 0.000 0.853 242 R CB 1.322 31.471 30.300 -0.251 0.000 1.171 242 R HN 0.919 nan 8.270 nan 0.000 0.449 243 M N 4.360 123.948 119.600 -0.019 0.000 2.249 243 M HA 0.184 4.666 4.480 0.003 0.000 0.351 243 M C 1.119 177.430 176.300 0.019 0.000 1.180 243 M CA 0.016 55.382 55.300 0.111 0.000 1.127 243 M CB 1.249 34.052 32.600 0.338 0.000 1.546 243 M HN 0.771 nan 8.290 nan 0.000 0.461 244 R N 1.258 121.739 120.500 -0.031 0.000 2.080 244 R HA -0.153 4.189 4.340 0.003 0.000 0.236 244 R C 2.024 178.309 176.300 -0.026 0.000 1.137 244 R CA 2.680 58.741 56.100 -0.066 0.000 0.943 244 R CB -0.216 30.022 30.300 -0.104 0.000 0.846 244 R HN 0.967 nan 8.270 nan 0.000 0.431 245 S N 0.385 116.105 115.700 0.033 0.000 2.383 245 S HA -0.164 4.308 4.470 0.003 0.000 0.229 245 S C 1.428 176.064 174.600 0.060 0.000 1.030 245 S CA 1.537 59.772 58.200 0.057 0.000 1.002 245 S CB -0.365 62.907 63.200 0.120 0.000 0.829 245 S HN 0.333 nan 8.310 nan 0.000 0.467 246 D N 2.389 122.874 120.400 0.143 0.000 2.117 246 D HA 0.098 4.740 4.640 0.003 0.000 0.198 246 D C 2.348 178.562 176.300 -0.144 0.000 0.982 246 D CA 1.417 55.528 54.000 0.184 0.000 0.828 246 D CB -0.762 40.314 40.800 0.459 0.000 0.967 246 D HN 0.530 nan 8.370 nan 0.000 0.464 247 A N 0.669 123.414 122.820 -0.126 0.000 1.883 247 A HA -0.157 4.165 4.320 0.003 0.000 0.217 247 A C 2.127 179.548 177.584 -0.271 0.000 1.186 247 A CA 1.046 52.954 52.037 -0.215 0.000 0.624 247 A CB -0.639 18.267 19.000 -0.157 0.000 0.822 247 A HN 0.140 nan 8.150 nan 0.000 0.444 248 L N -0.516 120.587 121.223 -0.199 0.000 2.027 248 L HA -0.062 4.280 4.340 0.003 0.000 0.206 248 L C 2.484 179.210 176.870 -0.240 0.000 1.074 248 L CA 1.419 56.152 54.840 -0.178 0.000 0.745 248 L CB -0.906 41.092 42.059 -0.102 0.000 0.898 248 L HN 0.371 nan 8.230 nan 0.000 0.433 249 L N -1.173 119.880 121.223 -0.284 0.000 2.083 249 L HA -0.185 4.157 4.340 0.003 0.000 0.209 249 L C 2.586 179.032 176.870 -0.707 0.000 1.083 249 L CA 1.075 55.718 54.840 -0.329 0.000 0.752 249 L CB -0.743 41.231 42.059 -0.142 0.000 0.899 249 L HN 0.261 nan 8.230 nan 0.000 0.433 250 A N 0.171 122.241 122.820 -1.249 0.000 1.972 250 A HA -0.186 4.136 4.320 0.003 0.000 0.219 250 A C 2.339 179.548 177.584 -0.624 0.000 1.169 250 A CA 1.602 52.709 52.037 -1.550 0.000 0.635 250 A CB -0.335 17.866 19.000 -1.331 0.000 0.810 250 A HN 0.384 nan 8.150 nan 0.000 0.446 251 R N -0.802 119.452 120.500 -0.410 0.000 2.282 251 R HA 0.102 4.444 4.340 0.003 0.000 0.195 251 R C 0.127 176.341 176.300 -0.144 0.000 0.909 251 R CA 0.025 55.990 56.100 -0.224 0.000 1.039 251 R CB 0.194 30.378 30.300 -0.193 0.000 1.015 251 R HN 0.486 nan 8.270 nan 0.000 0.513 252 D N 0.677 120.994 120.400 -0.138 0.000 2.414 252 D HA -0.047 4.595 4.640 0.003 0.000 0.242 252 D C 0.890 177.167 176.300 -0.039 0.000 1.129 252 D CA 0.207 54.163 54.000 -0.073 0.000 0.885 252 D CB 1.285 42.050 40.800 -0.058 0.000 1.198 252 D HN 0.114 nan 8.370 nan 0.000 0.437 253 S N 3.891 119.579 115.700 -0.021 0.000 2.442 253 S HA -0.156 4.315 4.470 0.003 0.000 0.236 253 S C 1.612 176.220 174.600 0.014 0.000 1.007 253 S CA 0.625 58.823 58.200 -0.003 0.000 0.965 253 S CB -0.025 63.173 63.200 -0.002 0.000 0.773 253 S HN 0.532 nan 8.310 nan 0.000 0.504 254 R N 0.954 121.465 120.500 0.018 0.000 2.193 254 R HA 0.042 4.384 4.340 0.003 0.000 0.213 254 R C 1.719 178.053 176.300 0.057 0.000 1.055 254 R CA 1.508 57.629 56.100 0.035 0.000 0.995 254 R CB -0.208 30.113 30.300 0.036 0.000 0.893 254 R HN 0.782 nan 8.270 nan 0.000 0.459 255 T N -4.726 109.865 114.554 0.061 0.000 2.986 255 T HA 0.316 4.668 4.350 0.003 0.000 0.264 255 T C 1.711 176.502 174.700 0.151 0.000 0.964 255 T CA 0.198 62.371 62.100 0.120 0.000 0.895 255 T CB 0.637 69.595 68.868 0.150 0.000 1.163 255 T HN 0.075 nan 8.240 nan 0.000 0.517 256 A N 1.069 123.933 122.820 0.073 0.000 1.908 256 A HA -0.055 4.267 4.320 0.003 0.000 0.218 256 A C 2.450 180.113 177.584 0.132 0.000 1.181 256 A CA 1.681 53.763 52.037 0.074 0.000 0.627 256 A CB -1.406 17.601 19.000 0.012 0.000 0.818 256 A HN 0.681 nan 8.150 nan 0.000 0.445 257 c N -1.717 116.940 118.600 0.095 0.000 2.457 257 c HA 0.060 4.632 4.570 0.003 0.000 0.278 257 c C 2.737 176.872 174.090 0.075 0.000 1.309 257 c CA 1.114 57.488 56.329 0.076 0.000 1.735 257 c CB -1.087 41.450 42.510 0.045 0.000 1.992 257 c HN 0.704 nan 8.230 nan 0.000 0.493 258 R N 0.332 120.888 120.500 0.093 0.000 2.092 258 R HA -0.090 4.252 4.340 0.003 0.000 0.231 258 R C 2.150 178.478 176.300 0.046 0.000 1.119 258 R CA 1.335 57.467 56.100 0.054 0.000 0.970 258 R CB -0.817 29.529 30.300 0.076 0.000 0.864 258 R HN 0.724 nan 8.270 nan 0.000 0.440 259 W N 1.302 122.581 121.300 -0.035 0.000 2.358 259 W HA -0.214 4.448 4.660 0.003 0.000 0.303 259 W C 1.743 178.214 176.519 -0.081 0.000 1.208 259 W CA 1.990 59.323 57.345 -0.019 0.000 1.274 259 W CB -0.342 29.171 29.460 0.090 0.000 1.138 259 W HN 0.354 nan 8.180 nan 0.000 0.515 260 Q N 0.329 120.270 119.800 0.234 0.000 2.119 260 Q HA -0.194 4.148 4.340 0.003 0.000 0.201 260 Q C 2.409 178.345 176.000 -0.106 0.000 0.972 260 Q CA 2.557 58.421 55.803 0.101 0.000 0.847 260 Q CB -0.310 28.494 28.738 0.109 0.000 0.903 260 Q HN 0.191 nan 8.270 nan 0.000 0.433 261 S N -0.525 115.105 115.700 -0.117 0.000 2.447 261 S HA -0.084 4.388 4.470 0.003 0.000 0.233 261 S C 1.722 176.175 174.600 -0.245 0.000 1.006 261 S CA 0.723 58.823 58.200 -0.166 0.000 0.957 261 S CB -0.062 63.067 63.200 -0.118 0.000 0.773 261 S HN 0.331 nan 8.310 nan 0.000 0.507 262 M N 2.533 121.902 119.600 -0.386 0.000 2.595 262 M HA 0.067 4.549 4.480 0.003 0.000 0.248 262 M C 2.145 178.179 176.300 -0.444 0.000 1.119 262 M CA 1.274 56.207 55.300 -0.611 0.000 1.079 262 M CB -1.354 30.382 32.600 -1.440 0.000 1.472 262 M HN 0.743 nan 8.290 nan 0.000 0.501 263 T N -2.358 112.034 114.554 -0.269 0.000 2.985 263 T HA -0.006 4.346 4.350 0.003 0.000 0.266 263 T C 1.649 176.277 174.700 -0.120 0.000 1.076 263 T CA 1.355 63.380 62.100 -0.126 0.000 1.135 263 T CB -0.252 68.566 68.868 -0.083 0.000 0.890 263 T HN 0.379 nan 8.240 nan 0.000 0.480 264 S N -0.129 115.476 115.700 -0.159 0.000 2.523 264 S HA 0.393 4.865 4.470 0.003 0.000 0.217 264 S C 0.658 175.205 174.600 -0.088 0.000 0.996 264 S CA -0.415 57.715 58.200 -0.116 0.000 0.921 264 S CB 0.230 63.345 63.200 -0.141 0.000 0.829 264 S HN 0.396 nan 8.310 nan 0.000 0.495 265 S N 1.143 116.784 115.700 -0.100 0.000 2.779 265 S HA 0.427 4.899 4.470 0.003 0.000 0.293 265 S C 0.188 174.741 174.600 -0.080 0.000 1.150 265 S CA -0.733 57.421 58.200 -0.077 0.000 1.057 265 S CB 0.727 63.883 63.200 -0.073 0.000 1.021 265 S HN 0.175 nan 8.310 nan 0.000 0.485 266 N N 3.290 121.954 118.700 -0.060 0.000 2.309 266 N HA -0.083 4.659 4.740 0.003 0.000 0.182 266 N C 1.473 176.972 175.510 -0.019 0.000 1.018 266 N CA 0.890 53.904 53.050 -0.060 0.000 0.876 266 N CB -0.007 38.456 38.487 -0.041 0.000 0.972 266 N HN 0.841 nan 8.380 nan 0.000 0.434 267 E N 0.599 120.793 120.200 -0.010 0.000 2.072 267 E HA -0.073 4.279 4.350 0.003 0.000 0.190 267 E C 1.755 178.362 176.600 0.012 0.000 0.982 267 E CA 0.657 57.064 56.400 0.012 0.000 0.803 267 E CB 0.266 29.968 29.700 0.003 0.000 0.755 267 E HN -0.019 nan 8.360 nan 0.000 0.453 268 V N 1.536 121.439 119.914 -0.018 0.000 2.307 268 V HA -0.280 3.842 4.120 0.003 0.000 0.245 268 V C 2.489 178.574 176.094 -0.016 0.000 1.045 268 V CA 1.971 64.257 62.300 -0.024 0.000 1.024 268 V CB -0.495 31.294 31.823 -0.057 0.000 0.651 268 V HN 0.446 nan 8.190 nan 0.000 0.449 269 M N 0.649 120.220 119.600 -0.048 0.000 2.065 269 M HA -0.151 4.330 4.480 0.003 0.000 0.259 269 M C 2.083 178.452 176.300 0.115 0.000 1.069 269 M CA 2.561 57.834 55.300 -0.045 0.000 1.110 269 M CB -0.705 31.810 32.600 -0.142 0.000 1.328 269 M HN 0.392 nan 8.290 nan 0.000 0.405 270 G N -0.104 108.799 108.800 0.172 0.000 2.442 270 G HA2 -0.301 3.661 3.960 0.003 0.000 0.219 270 G HA3 -0.301 3.661 3.960 0.003 0.000 0.219 270 G C 1.342 176.393 174.900 0.252 0.000 1.141 270 G CA 1.008 46.320 45.100 0.353 0.000 0.763 270 G HN 0.702 nan 8.290 nan 0.000 0.554 271 Q N 0.262 120.145 119.800 0.138 0.000 2.050 271 Q HA -0.118 4.224 4.340 0.003 0.000 0.202 271 Q C 2.670 178.721 176.000 0.085 0.000 0.980 271 Q CA 1.247 57.102 55.803 0.087 0.000 0.840 271 Q CB -0.217 28.550 28.738 0.049 0.000 0.898 271 Q HN 0.459 nan 8.270 nan 0.000 0.424 272 R N -0.720 119.834 120.500 0.090 0.000 2.073 272 R HA -0.168 4.174 4.340 0.003 0.000 0.234 272 R C 2.348 178.720 176.300 0.120 0.000 1.134 272 R CA 1.626 57.774 56.100 0.079 0.000 0.952 272 R CB -0.549 29.781 30.300 0.050 0.000 0.850 272 R HN 0.368 nan 8.270 nan 0.000 0.433 273 Y N 1.670 122.014 120.300 0.074 0.000 2.145 273 Y HA -0.242 4.310 4.550 0.003 0.000 0.286 273 Y C 2.532 178.458 175.900 0.043 0.000 1.145 273 Y CA 1.648 59.803 58.100 0.091 0.000 1.148 273 Y CB -0.187 38.421 38.460 0.246 0.000 0.981 273 Y HN -0.108 nan 8.280 nan 0.000 0.507 274 R N 0.256 120.761 120.500 0.009 0.000 2.091 274 R HA -0.205 4.137 4.340 0.003 0.000 0.238 274 R C 2.318 178.549 176.300 -0.115 0.000 1.136 274 R CA 1.503 57.545 56.100 -0.097 0.000 0.959 274 R CB -0.611 29.694 30.300 0.007 0.000 0.856 274 R HN 0.458 nan 8.270 nan 0.000 0.437 275 A N 0.626 123.418 122.820 -0.046 0.000 1.877 275 A HA -0.081 4.241 4.320 0.003 0.000 0.216 275 A C 2.364 179.935 177.584 -0.022 0.000 1.186 275 A CA 1.670 53.693 52.037 -0.023 0.000 0.620 275 A CB -0.796 18.210 19.000 0.009 0.000 0.822 275 A HN 0.549 nan 8.150 nan 0.000 0.443 276 A N -1.084 121.714 122.820 -0.037 0.000 1.930 276 A HA -0.077 4.245 4.320 0.003 0.000 0.217 276 A C 2.164 179.721 177.584 -0.045 0.000 1.175 276 A CA 1.832 53.879 52.037 0.017 0.000 0.627 276 A CB -0.453 18.532 19.000 -0.025 0.000 0.815 276 A HN 0.425 nan 8.150 nan 0.000 0.443 277 M N -0.427 119.020 119.600 -0.255 0.000 2.175 277 M HA -0.084 4.398 4.480 0.003 0.000 0.264 277 M C 2.476 178.716 176.300 -0.100 0.000 1.063 277 M CA 1.458 56.604 55.300 -0.258 0.000 1.119 277 M CB -1.383 30.934 32.600 -0.472 0.000 1.377 277 M HN 0.493 nan 8.290 nan 0.000 0.415 278 A N 0.203 122.975 122.820 -0.080 0.000 1.972 278 A HA -0.208 4.114 4.320 0.003 0.000 0.219 278 A C 2.308 179.890 177.584 -0.005 0.000 1.169 278 A CA 1.993 54.004 52.037 -0.043 0.000 0.635 278 A CB -0.594 18.380 19.000 -0.042 0.000 0.810 278 A HN 0.519 nan 8.150 nan 0.000 0.446 279 K N -0.893 119.530 120.400 0.039 0.000 2.031 279 K HA -0.051 4.271 4.320 0.003 0.000 0.205 279 K C 2.121 178.795 176.600 0.123 0.000 1.049 279 K CA 1.500 57.824 56.287 0.061 0.000 0.939 279 K CB -0.264 32.296 32.500 0.101 0.000 0.717 279 K HN 0.439 nan 8.250 nan 0.000 0.438 280 M N 1.164 120.923 119.600 0.265 0.000 2.159 280 M HA -0.167 4.315 4.480 0.003 0.000 0.263 280 M C 1.928 178.317 176.300 0.148 0.000 1.063 280 M CA 2.080 57.577 55.300 0.327 0.000 1.110 280 M CB -0.130 32.621 32.600 0.253 0.000 1.374 280 M HN 0.307 nan 8.290 nan 0.000 0.411 281 S N -0.392 115.350 115.700 0.070 0.000 2.469 281 S HA -0.068 4.404 4.470 0.003 0.000 0.238 281 S C 1.197 175.806 174.600 0.014 0.000 0.998 281 S CA 0.985 59.203 58.200 0.030 0.000 0.957 281 S CB -0.932 62.261 63.200 -0.013 0.000 0.764 281 S HN 0.566 nan 8.310 nan 0.000 0.514 282 V N -1.795 118.132 119.914 0.023 0.000 3.176 282 V HA 0.523 4.645 4.120 0.003 0.000 0.332 282 V C 0.089 176.214 176.094 0.051 0.000 1.414 282 V CA -0.858 61.479 62.300 0.062 0.000 1.133 282 V CB -0.665 31.171 31.823 0.021 0.000 1.088 282 V HN 0.226 nan 8.190 nan 0.000 0.473 283 L N 3.377 124.558 121.223 -0.070 0.000 2.534 283 L HA 0.592 4.934 4.340 0.003 0.000 0.271 283 L C 1.466 178.006 176.870 -0.549 0.000 1.178 283 L CA 1.965 56.531 54.840 -0.457 0.000 0.907 283 L CB 0.120 41.944 42.059 -0.391 0.000 1.164 283 L HN 0.669 nan 8.230 nan 0.000 0.482 284 G N 2.340 110.609 108.800 -0.885 0.000 2.175 284 G HA2 -0.261 3.701 3.960 0.003 0.000 0.244 284 G HA3 -0.261 3.701 3.960 0.003 0.000 0.244 284 G C 0.033 174.452 174.900 -0.801 0.000 0.982 284 G CA -0.065 44.639 45.100 -0.660 0.000 0.641 284 G HN 0.408 nan 8.290 nan 0.000 0.527 285 F N -0.111 119.756 119.950 -0.138 0.000 2.629 285 F HA 0.622 5.151 4.527 0.003 0.000 0.316 285 F C -0.385 175.376 175.800 -0.066 0.000 1.081 285 F CA -1.079 56.881 58.000 -0.067 0.000 0.954 285 F CB 1.725 40.687 39.000 -0.063 0.000 1.337 285 F HN -0.057 nan 8.300 nan 0.000 0.474 286 D N 0.833 121.327 120.400 0.157 0.000 2.412 286 D HA 0.222 4.864 4.640 0.003 0.000 0.224 286 D C 1.017 177.361 176.300 0.073 0.000 1.093 286 D CA -0.561 53.484 54.000 0.075 0.000 0.850 286 D CB 0.854 41.685 40.800 0.051 0.000 1.046 286 D HN 0.613 nan 8.370 nan 0.000 0.507 287 R N 2.936 123.456 120.500 0.033 0.000 2.193 287 R HA -0.084 4.258 4.340 0.003 0.000 0.229 287 R C 0.620 176.909 176.300 -0.018 0.000 1.110 287 R CA 1.098 57.194 56.100 -0.007 0.000 0.988 287 R CB -0.479 29.804 30.300 -0.029 0.000 0.871 287 R HN 0.361 nan 8.270 nan 0.000 0.458 288 N N 0.665 119.362 118.700 -0.004 0.000 2.512 288 N HA -0.012 4.730 4.740 0.003 0.000 0.183 288 N C 1.152 176.659 175.510 -0.005 0.000 1.073 288 N CA 0.509 53.554 53.050 -0.009 0.000 0.911 288 N CB 0.169 38.655 38.487 -0.003 0.000 0.964 288 N HN 0.380 nan 8.380 nan 0.000 0.447 289 A N 0.360 123.185 122.820 0.008 0.000 2.275 289 A HA 0.217 4.539 4.320 0.003 0.000 0.212 289 A C 0.563 178.140 177.584 -0.012 0.000 1.201 289 A CA -0.036 52.009 52.037 0.013 0.000 0.843 289 A CB 0.167 19.195 19.000 0.047 0.000 0.873 289 A HN 0.082 nan 8.150 nan 0.000 0.492 290 L N -0.443 120.753 121.223 -0.045 0.000 2.352 290 L HA 0.417 4.759 4.340 0.003 0.000 0.269 290 L C -0.112 176.691 176.870 -0.111 0.000 1.034 290 L CA -0.615 54.164 54.840 -0.102 0.000 0.806 290 L CB 1.705 43.668 42.059 -0.161 0.000 1.244 290 L HN -0.064 nan 8.230 nan 0.000 0.447 291 T N -0.082 114.388 114.554 -0.140 0.000 2.795 291 T HA 0.140 4.491 4.350 0.003 0.000 0.282 291 T C -0.521 174.064 174.700 -0.192 0.000 0.980 291 T CA -0.395 61.633 62.100 -0.120 0.000 1.012 291 T CB 1.174 69.997 68.868 -0.074 0.000 0.936 291 T HN 0.396 nan 8.240 nan 0.000 0.457 292 D N 1.580 121.896 120.400 -0.141 0.000 2.343 292 D HA 0.165 4.807 4.640 0.003 0.000 0.255 292 D C -0.302 175.926 176.300 -0.121 0.000 1.187 292 D CA -0.522 53.385 54.000 -0.155 0.000 0.875 292 D CB 0.498 41.244 40.800 -0.090 0.000 1.136 292 D HN 0.506 nan 8.370 nan 0.000 0.469 293 c N 3.086 121.585 118.600 -0.167 0.000 2.778 293 c HA 0.178 4.750 4.570 0.003 0.000 0.252 293 c C 1.887 176.032 174.090 0.092 0.000 1.693 293 c CA -0.441 55.872 56.329 -0.026 0.000 1.724 293 c CB -1.035 41.459 42.510 -0.028 0.000 3.153 293 c HN 0.581 nan 8.230 nan 0.000 0.493 294 S N 1.785 117.510 115.700 0.042 0.000 2.447 294 S HA -0.161 4.310 4.470 0.003 0.000 0.233 294 S C 1.877 176.517 174.600 0.066 0.000 1.006 294 S CA 1.626 59.870 58.200 0.073 0.000 0.957 294 S CB -0.230 62.985 63.200 0.024 0.000 0.773 294 S HN 0.872 nan 8.310 nan 0.000 0.507 295 D N 1.286 121.727 120.400 0.069 0.000 2.309 295 D HA -0.082 4.560 4.640 0.003 0.000 0.212 295 D C 1.584 177.949 176.300 0.108 0.000 0.968 295 D CA 0.725 54.779 54.000 0.091 0.000 0.882 295 D CB -0.248 40.621 40.800 0.115 0.000 0.918 295 D HN 0.321 nan 8.370 nan 0.000 0.503 296 V N 1.207 121.148 119.914 0.046 0.000 2.667 296 V HA -0.098 4.024 4.120 0.003 0.000 0.252 296 V C 1.373 177.472 176.094 0.009 0.000 1.065 296 V CA 0.496 62.748 62.300 -0.079 0.000 1.083 296 V CB -0.379 31.291 31.823 -0.255 0.000 0.692 296 V HN 0.198 nan 8.190 nan 0.000 0.468 297 I N 3.276 123.842 120.570 -0.006 0.000 2.533 297 I HA 0.195 4.367 4.170 0.003 0.000 0.284 297 I C -1.854 174.242 176.117 -0.035 0.000 1.109 297 I CA -2.604 58.647 61.300 -0.083 0.000 1.412 297 I CB 0.126 38.063 38.000 -0.104 0.000 1.396 297 I HN 0.175 nan 8.210 nan 0.000 0.543 298 P HA 0.207 nan 4.420 nan 0.000 0.276 298 P C -0.463 176.816 177.300 -0.036 0.000 1.244 298 P CA -0.454 62.637 63.100 -0.015 0.000 0.801 298 P CB 0.815 32.511 31.700 -0.006 0.000 1.006 299 S N 0.251 115.940 115.700 -0.017 0.000 2.576 299 S HA 0.452 4.923 4.470 0.003 0.000 0.276 299 S C 0.533 175.113 174.600 -0.035 0.000 1.339 299 S CA -0.428 57.759 58.200 -0.023 0.000 1.039 299 S CB 0.433 63.628 63.200 -0.007 0.000 0.902 299 S HN 0.688 nan 8.310 nan 0.000 0.516 300 A N 1.693 124.488 122.820 -0.040 0.000 2.264 300 A HA 0.641 4.963 4.320 0.003 0.000 0.304 300 A C 0.150 177.720 177.584 -0.023 0.000 1.100 300 A CA -0.682 51.328 52.037 -0.045 0.000 0.839 300 A CB 0.438 19.405 19.000 -0.054 0.000 1.121 300 A HN 0.756 nan 8.150 nan 0.000 0.496 301 V N 1.161 121.063 119.914 -0.020 0.000 2.686 301 V HA 0.374 4.496 4.120 0.003 0.000 0.295 301 V C 0.697 176.792 176.094 0.000 0.000 1.055 301 V CA -0.101 62.194 62.300 -0.009 0.000 1.050 301 V CB 1.119 32.936 31.823 -0.010 0.000 0.984 301 V HN 0.920 nan 8.190 nan 0.000 0.482 302 S N 4.350 120.053 115.700 0.005 0.000 2.579 302 S HA 0.184 4.656 4.470 0.003 0.000 0.275 302 S C 0.010 174.618 174.600 0.014 0.000 1.345 302 S CA -0.112 58.096 58.200 0.013 0.000 1.031 302 S CB 0.305 63.511 63.200 0.011 0.000 0.892 302 S HN 0.971 nan 8.310 nan 0.000 0.529 303 N N 1.190 119.902 118.700 0.020 0.000 2.425 303 N HA 0.252 4.993 4.740 0.003 0.000 0.268 303 N C -0.231 175.285 175.510 0.010 0.000 0.991 303 N CA -0.328 52.731 53.050 0.016 0.000 0.931 303 N CB 0.354 38.855 38.487 0.022 0.000 1.130 303 N HN 0.534 nan 8.380 nan 0.000 0.493 304 N N 1.427 120.131 118.700 0.005 0.000 2.280 304 N HA 0.195 4.937 4.740 0.003 0.000 0.192 304 N C -0.251 175.259 175.510 0.001 0.000 1.109 304 N CA -0.315 52.737 53.050 0.003 0.000 0.855 304 N CB 0.563 39.051 38.487 0.002 0.000 0.974 304 N HN 0.550 nan 8.380 nan 0.000 0.482 305 A N 0.840 123.660 122.820 0.001 0.000 2.371 305 A HA 0.697 5.019 4.320 0.003 0.000 0.257 305 A C 0.240 177.823 177.584 -0.002 0.000 1.089 305 A CA -0.500 51.537 52.037 -0.000 0.000 0.794 305 A CB 0.386 19.386 19.000 -0.000 0.000 1.029 305 A HN 0.211 nan 8.150 nan 0.000 0.488 306 A N 2.703 125.523 122.820 -0.000 0.000 2.302 306 A HA 0.681 5.003 4.320 0.003 0.000 0.285 306 A C -2.345 175.241 177.584 0.004 0.000 1.105 306 A CA -1.539 50.498 52.037 -0.001 0.000 0.816 306 A CB -0.492 18.508 19.000 0.001 0.000 1.067 306 A HN 0.661 nan 8.150 nan 0.000 0.489 307 P HA 0.285 nan 4.420 nan 0.000 0.264 307 P C -0.690 176.630 177.300 0.033 0.000 1.183 307 P CA 0.233 63.343 63.100 0.017 0.000 0.763 307 P CB 0.475 32.179 31.700 0.008 0.000 0.807 308 V N 0.473 120.417 119.914 0.050 0.000 3.114 308 V HA 0.524 4.646 4.120 0.003 0.000 0.308 308 V C -0.477 175.668 176.094 0.085 0.000 1.168 308 V CA -1.036 61.298 62.300 0.057 0.000 1.015 308 V CB 2.194 34.040 31.823 0.038 0.000 1.050 308 V HN 0.258 nan 8.190 nan 0.000 0.433 309 I N 3.429 124.052 120.570 0.088 0.000 2.297 309 I HA 0.416 4.588 4.170 0.003 0.000 0.291 309 I C -2.291 173.877 176.117 0.086 0.000 1.033 309 I CA -1.763 59.599 61.300 0.103 0.000 1.253 309 I CB 1.774 39.827 38.000 0.088 0.000 1.396 309 I HN 0.494 nan 8.210 nan 0.000 0.476 310 P HA 0.087 nan 4.420 nan 0.000 0.272 310 P C 0.546 177.855 177.300 0.015 0.000 1.230 310 P CA -0.008 63.111 63.100 0.032 0.000 0.788 310 P CB 0.567 32.251 31.700 -0.028 0.000 0.949 311 G N 1.071 109.830 108.800 -0.068 0.000 2.424 311 G HA2 -0.062 3.900 3.960 0.003 0.000 0.294 311 G HA3 -0.062 3.900 3.960 0.003 0.000 0.294 311 G C 0.978 175.875 174.900 -0.005 0.000 0.939 311 G CA 0.941 46.002 45.100 -0.064 0.000 1.143 311 G HN 1.046 nan 8.290 nan 0.000 0.507 312 G N -1.880 106.924 108.800 0.007 0.000 2.199 312 G HA2 -0.255 3.707 3.960 0.003 0.000 0.254 312 G HA3 -0.255 3.707 3.960 0.003 0.000 0.254 312 G C 0.608 175.524 174.900 0.027 0.000 0.982 312 G CA 0.522 45.631 45.100 0.014 0.000 0.632 312 G HN 1.257 nan 8.290 nan 0.000 0.529 313 L N 1.321 122.573 121.223 0.047 0.000 2.453 313 L HA 0.625 4.967 4.340 0.003 0.000 0.261 313 L C 1.334 178.219 176.870 0.025 0.000 1.179 313 L CA 0.280 55.145 54.840 0.042 0.000 0.813 313 L CB 0.998 43.101 42.059 0.074 0.000 1.110 313 L HN 0.473 nan 8.230 nan 0.000 0.466 314 T N -2.591 111.964 114.554 0.002 0.000 2.724 314 T HA 0.310 4.662 4.350 0.003 0.000 0.274 314 T C 0.816 175.491 174.700 -0.041 0.000 0.984 314 T CA -0.745 61.353 62.100 -0.004 0.000 1.024 314 T CB 1.130 69.995 68.868 -0.005 0.000 1.320 314 T HN 0.124 nan 8.240 nan 0.000 0.555 315 V N 1.425 121.311 119.914 -0.046 0.000 2.759 315 V HA -0.082 4.040 4.120 0.003 0.000 0.256 315 V C 2.029 178.036 176.094 -0.145 0.000 1.080 315 V CA 1.814 64.038 62.300 -0.127 0.000 1.101 315 V CB -0.868 30.924 31.823 -0.052 0.000 0.698 315 V HN 0.801 nan 8.190 nan 0.000 0.477 316 D N 0.118 120.468 120.400 -0.083 0.000 2.310 316 D HA -0.125 4.517 4.640 0.003 0.000 0.212 316 D C 1.495 177.741 176.300 -0.090 0.000 0.965 316 D CA 0.976 54.930 54.000 -0.077 0.000 0.879 316 D CB -0.087 40.686 40.800 -0.046 0.000 0.921 316 D HN 0.517 nan 8.370 nan 0.000 0.510 317 D N 0.558 120.900 120.400 -0.096 0.000 2.350 317 D HA 0.036 4.678 4.640 0.003 0.000 0.213 317 D C 1.114 177.331 176.300 -0.140 0.000 1.031 317 D CA -0.065 53.879 54.000 -0.094 0.000 0.861 317 D CB 0.866 41.630 40.800 -0.060 0.000 0.926 317 D HN 0.329 nan 8.370 nan 0.000 0.520 318 I N -0.570 119.870 120.570 -0.216 0.000 2.440 318 I HA 0.180 4.352 4.170 0.003 0.000 0.294 318 I C -0.094 175.874 176.117 -0.248 0.000 0.995 318 I CA -0.552 60.578 61.300 -0.282 0.000 1.306 318 I CB 1.284 38.964 38.000 -0.535 0.000 1.407 318 I HN -0.293 nan 8.210 nan 0.000 0.501 319 E N 5.967 126.052 120.200 -0.191 0.000 1.856 319 E HA 0.210 4.562 4.350 0.003 0.000 0.263 319 E C -0.705 175.821 176.600 -0.124 0.000 1.137 319 E CA -0.506 55.809 56.400 -0.142 0.000 1.007 319 E CB 0.566 30.191 29.700 -0.125 0.000 1.117 319 E HN 0.536 nan 8.360 nan 0.000 0.438 320 V N 2.332 122.172 119.914 -0.124 0.000 2.557 320 V HA -0.101 4.021 4.120 0.003 0.000 0.301 320 V C 0.990 177.079 176.094 -0.008 0.000 1.026 320 V CA 0.807 63.085 62.300 -0.036 0.000 1.137 320 V CB 1.060 32.884 31.823 0.002 0.000 0.917 320 V HN 0.597 nan 8.190 nan 0.000 0.484 321 S N 1.926 117.640 115.700 0.022 0.000 2.666 321 S HA 0.080 4.552 4.470 0.003 0.000 0.239 321 S C 0.369 174.984 174.600 0.026 0.000 1.031 321 S CA -0.182 58.018 58.200 -0.000 0.000 1.015 321 S CB 0.599 63.773 63.200 -0.043 0.000 0.981 321 S HN 0.824 nan 8.310 nan 0.000 0.547 322 c N 5.837 124.476 118.600 0.064 0.000 2.225 322 c HA 0.453 5.025 4.570 0.003 0.000 0.328 322 c C -0.977 173.141 174.090 0.046 0.000 1.187 322 c CA -2.079 54.284 56.329 0.057 0.000 1.665 322 c CB 0.381 42.936 42.510 0.075 0.000 2.253 322 c HN 0.313 nan 8.230 nan 0.000 0.497 323 P HA -0.085 nan 4.420 nan 0.000 0.223 323 P C 1.151 178.464 177.300 0.023 0.000 1.151 323 P CA 1.526 64.640 63.100 0.022 0.000 0.787 323 P CB 0.107 31.815 31.700 0.013 0.000 0.788 324 S N -1.726 113.988 115.700 0.022 0.000 2.486 324 S HA 0.065 4.537 4.470 0.003 0.000 0.220 324 S C 0.749 175.360 174.600 0.018 0.000 1.011 324 S CA -0.053 58.158 58.200 0.018 0.000 0.921 324 S CB -0.304 62.904 63.200 0.014 0.000 0.785 324 S HN 0.067 nan 8.310 nan 0.000 0.517 325 E N 2.978 123.192 120.200 0.023 0.000 2.183 325 E HA 0.465 4.816 4.350 0.003 0.000 0.271 325 E C -2.861 173.760 176.600 0.035 0.000 0.919 325 E CA -2.862 53.547 56.400 0.016 0.000 0.781 325 E CB 0.995 30.694 29.700 -0.002 0.000 1.140 325 E HN 0.204 nan 8.360 nan 0.000 0.402 326 P HA 0.079 nan 4.420 nan 0.000 0.272 326 P C -0.238 177.111 177.300 0.081 0.000 1.223 326 P CA -0.364 62.776 63.100 0.068 0.000 0.784 326 P CB 0.528 32.256 31.700 0.047 0.000 0.923 327 F N 3.419 123.371 119.950 0.003 0.000 2.529 327 F HA 0.200 4.729 4.527 0.004 0.000 0.365 327 F C -1.639 174.163 175.800 0.004 0.000 1.102 327 F CA -1.544 56.459 58.000 0.006 0.000 1.271 327 F CB -0.424 38.581 39.000 0.007 0.000 1.120 327 F HN 0.244 nan 8.300 nan 0.000 0.579 328 P HA -0.012 nan 4.420 nan 0.000 0.267 328 P C -1.214 176.019 177.300 -0.112 0.000 1.200 328 P CA 0.017 62.919 63.100 -0.329 0.000 0.772 328 P CB 0.437 31.885 31.700 -0.421 0.000 0.855 329 E N 1.817 121.999 120.200 -0.031 0.000 2.220 329 E HA 0.231 4.583 4.350 0.003 0.000 0.272 329 E C -0.379 176.237 176.600 0.028 0.000 1.099 329 E CA 0.402 56.822 56.400 0.034 0.000 0.907 329 E CB -0.443 29.268 29.700 0.019 0.000 1.022 329 E HN 0.283 nan 8.360 nan 0.000 0.428 330 I N 2.521 123.141 120.570 0.085 0.000 2.530 330 I HA 0.451 4.623 4.170 0.003 0.000 0.297 330 I C 0.111 176.274 176.117 0.076 0.000 1.011 330 I CA -1.240 60.106 61.300 0.077 0.000 1.107 330 I CB 1.898 39.982 38.000 0.141 0.000 1.285 330 I HN 0.482 nan 8.210 nan 0.000 0.436 331 A N 3.654 126.505 122.820 0.050 0.000 2.445 331 A HA 0.515 4.837 4.320 0.003 0.000 0.242 331 A C 0.254 177.867 177.584 0.047 0.000 1.075 331 A CA -0.068 51.993 52.037 0.041 0.000 0.777 331 A CB 0.048 19.064 19.000 0.026 0.000 1.013 331 A HN 0.755 nan 8.150 nan 0.000 0.493 332 T N -1.038 113.539 114.554 0.038 0.000 2.948 332 T HA 0.791 5.143 4.350 0.003 0.000 0.285 332 T C -0.106 174.607 174.700 0.021 0.000 1.019 332 T CA -0.114 62.007 62.100 0.035 0.000 1.013 332 T CB 1.707 70.593 68.868 0.031 0.000 1.117 332 T HN 1.581 nan 8.240 nan 0.000 0.533 333 A N 0.879 123.708 122.820 0.015 0.000 2.384 333 A HA 0.822 5.144 4.320 0.003 0.000 0.312 333 A C 0.361 177.943 177.584 -0.003 0.000 1.113 333 A CA -0.843 51.196 52.037 0.002 0.000 0.779 333 A CB 1.451 20.447 19.000 -0.008 0.000 1.307 333 A HN 0.827 nan 8.150 nan 0.000 0.436 334 S N -0.660 115.036 115.700 -0.008 0.000 2.397 334 S HA 0.777 5.249 4.470 0.003 0.000 0.261 334 S C 0.760 175.349 174.600 -0.018 0.000 1.187 334 S CA 0.394 58.589 58.200 -0.009 0.000 1.023 334 S CB 0.015 63.210 63.200 -0.007 0.000 1.103 334 S HN 2.479 nan 8.310 nan 0.000 0.474 335 G N 1.608 110.397 108.800 -0.018 0.000 2.814 335 G HA2 -0.100 3.862 3.960 0.003 0.000 0.677 335 G HA3 -0.100 3.862 3.960 0.003 0.000 0.677 335 G C -3.025 171.859 174.900 -0.027 0.000 1.429 335 G CA -0.581 44.504 45.100 -0.026 0.000 0.868 335 G HN 0.511 nan 8.290 nan 0.000 0.553 336 P HA 0.508 nan 4.420 nan 0.000 0.279 336 P C 0.054 177.322 177.300 -0.054 0.000 1.282 336 P CA -0.772 62.311 63.100 -0.027 0.000 0.788 336 P CB 0.657 32.345 31.700 -0.021 0.000 1.139 337 L N 2.403 123.605 121.223 -0.035 0.000 2.513 337 L HA 0.174 4.516 4.340 0.003 0.000 0.272 337 L C -1.645 175.137 176.870 -0.146 0.000 1.187 337 L CA -1.079 53.727 54.840 -0.057 0.000 0.895 337 L CB -0.850 41.241 42.059 0.053 0.000 1.147 337 L HN 0.331 nan 8.230 nan 0.000 0.483 338 P HA 0.079 nan 4.420 nan 0.000 0.272 338 P C -1.044 176.129 177.300 -0.211 0.000 1.230 338 P CA -0.460 62.437 63.100 -0.338 0.000 0.788 338 P CB 1.018 32.394 31.700 -0.540 0.000 0.949 339 S N 0.861 116.501 115.700 -0.099 0.000 2.561 339 S HA 0.496 4.968 4.470 0.003 0.000 0.303 339 S C -0.447 174.153 174.600 0.000 0.000 1.110 339 S CA -0.798 57.401 58.200 -0.003 0.000 1.034 339 S CB 0.031 63.237 63.200 0.011 0.000 1.010 339 S HN 0.250 nan 8.310 nan 0.000 0.482 340 L N 3.923 125.178 121.223 0.054 0.000 2.292 340 L HA 0.623 4.965 4.340 0.003 0.000 0.284 340 L C 0.773 177.672 176.870 0.048 0.000 1.065 340 L CA -0.799 54.071 54.840 0.050 0.000 0.806 340 L CB 1.117 43.237 42.059 0.103 0.000 1.175 340 L HN 0.710 nan 8.230 nan 0.000 0.431 341 A N 5.343 128.181 122.820 0.030 0.000 2.332 341 A HA 0.567 4.889 4.320 0.003 0.000 0.258 341 A C -2.124 175.479 177.584 0.032 0.000 1.087 341 A CA -1.169 50.886 52.037 0.030 0.000 0.802 341 A CB -0.358 18.653 19.000 0.019 0.000 1.042 341 A HN 0.533 nan 8.150 nan 0.000 0.489 342 P HA 0.229 nan 4.420 nan 0.000 0.268 342 P C -0.218 177.078 177.300 -0.007 0.000 1.208 342 P CA 0.182 63.291 63.100 0.015 0.000 0.777 342 P CB 0.425 32.149 31.700 0.040 0.000 0.875 343 A N 3.988 126.782 122.820 -0.043 0.000 2.440 343 A HA 0.398 4.720 4.320 0.003 0.000 0.251 343 A C -1.587 175.968 177.584 -0.048 0.000 1.089 343 A CA -1.008 50.998 52.037 -0.052 0.000 0.779 343 A CB -1.130 17.817 19.000 -0.088 0.000 1.022 343 A HN 0.466 nan 8.150 nan 0.000 0.492 344 P HA 0.000 nan 4.420 nan 0.000 0.216 344 P CA 0.000 63.090 63.100 -0.017 0.000 0.800 344 P CB 0.000 31.693 31.700 -0.012 0.000 0.726