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 1rlo_1_D DATA FIRST_RESID 3 DATA SEQUENCE VKVIVTXMDG TFLNDAKTYN QPRFMAQYQE LKKRGIKFVV ASGNQYYQLI DATA SEQUENCE SFFPELKDEI SFVAENGALV YEHGKQLFHG ELTRHESRIV IGELLKDKQL DATA SEQUENCE NFVACGLQSA YVSENAPEAF VALMAKHYHR LKPVKDYQEI DDVLFKFSLN DATA SEQUENCE LPDEQIPLVI DKLHVALDGI MKPVTSGFGF IDLIIPGLHK ANGISRLLKR DATA SEQUENCE WDLSPQNVVA IGDSGNDAEM LKMARYSFAM GNAAENIKQI ARYATDDNNH DATA SEQUENCE EGALNVIQAV LDNTYPFN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.057 176.094 -0.062 0.000 1.182 3 V CA 0.000 62.248 62.300 -0.087 0.000 1.235 3 V CB 0.000 31.638 31.823 -0.308 0.000 1.184 4 K N 1.848 122.246 120.400 -0.002 0.000 2.464 4 K HA 0.453 4.774 4.320 0.001 0.000 0.206 4 K C -0.236 176.353 176.600 -0.017 0.000 1.186 4 K CA 0.483 56.758 56.287 -0.019 0.000 0.990 4 K CB 1.932 34.442 32.500 0.016 0.000 1.003 4 K HN 0.459 nan 8.250 nan 0.000 0.562 5 V N 2.165 122.103 119.914 0.040 0.000 2.733 5 V HA 0.472 4.593 4.120 0.001 0.000 0.306 5 V C -0.760 175.375 176.094 0.069 0.000 1.084 5 V CA -0.792 61.551 62.300 0.072 0.000 0.905 5 V CB 2.646 34.582 31.823 0.188 0.000 1.010 5 V HN -0.029 nan 8.190 nan 0.000 0.424 6 I N 4.462 125.063 120.570 0.051 0.000 2.410 6 I HA 0.539 4.709 4.170 0.001 0.000 0.286 6 I C -0.835 175.247 176.117 -0.058 0.000 1.009 6 I CA -0.797 60.532 61.300 0.049 0.000 1.111 6 I CB 2.039 40.110 38.000 0.118 0.000 1.262 6 I HN 0.288 nan 8.210 nan 0.000 0.443 7 V N 4.898 124.780 119.914 -0.053 0.000 2.459 7 V HA 0.554 4.674 4.120 0.001 0.000 0.295 7 V C 0.070 176.080 176.094 -0.140 0.000 1.029 7 V CA -0.335 61.865 62.300 -0.166 0.000 0.874 7 V CB 1.768 33.549 31.823 -0.070 0.000 0.985 7 V HN 0.796 nan 8.190 nan 0.000 0.438 11 D N 2.000 122.371 120.400 -0.047 0.000 2.434 11 D HA 0.409 5.050 4.640 0.001 0.000 0.252 11 D C 1.315 177.648 176.300 0.055 0.000 1.185 11 D CA 1.785 55.790 54.000 0.008 0.000 0.886 11 D CB 0.587 41.415 40.800 0.047 0.000 1.148 11 D HN 0.753 nan 8.370 nan 0.000 0.483 12 G N 2.139 110.980 108.800 0.068 0.000 2.162 12 G HA2 -0.307 3.654 3.960 0.001 0.000 0.260 12 G HA3 -0.307 3.654 3.960 0.001 0.000 0.260 12 G C 0.857 175.801 174.900 0.074 0.000 0.976 12 G CA 0.937 46.087 45.100 0.082 0.000 0.655 12 G HN 0.564 nan 8.290 nan 0.000 0.533 13 T N -1.304 113.290 114.554 0.067 0.000 2.964 13 T HA 0.353 4.703 4.350 0.001 0.000 0.161 13 T C 1.391 176.141 174.700 0.084 0.000 0.859 13 T CA 0.510 62.662 62.100 0.086 0.000 1.015 13 T CB -0.211 68.717 68.868 0.100 0.000 2.138 13 T HN 0.215 nan 8.240 nan 0.000 0.367 14 F N 1.356 121.269 119.950 -0.062 0.000 2.269 14 F HA 0.211 4.739 4.527 0.001 0.000 0.301 14 F C 0.106 175.834 175.800 -0.119 0.000 1.082 14 F CA 0.783 58.717 58.000 -0.110 0.000 1.360 14 F CB -0.001 38.896 39.000 -0.172 0.000 1.041 14 F HN 0.026 nan 8.300 nan 0.000 0.512 15 L N 0.869 122.078 121.223 -0.024 0.000 2.331 15 L HA 0.233 4.574 4.340 0.001 0.000 0.275 15 L C 0.037 176.893 176.870 -0.024 0.000 1.022 15 L CA -0.847 53.963 54.840 -0.050 0.000 0.812 15 L CB 0.942 42.953 42.059 -0.080 0.000 1.257 15 L HN 0.116 nan 8.230 nan 0.000 0.435 16 N N 0.181 118.871 118.700 -0.017 0.000 2.366 16 N HA 0.075 4.816 4.740 0.001 0.000 0.277 16 N C 0.312 175.837 175.510 0.027 0.000 1.275 16 N CA -0.374 52.671 53.050 -0.009 0.000 0.964 16 N CB 0.251 38.715 38.487 -0.038 0.000 1.167 16 N HN 0.421 nan 8.380 nan 0.000 0.568 17 D N -1.098 119.324 120.400 0.036 0.000 2.263 17 D HA -0.062 4.579 4.640 0.001 0.000 0.208 17 D C 0.995 177.337 176.300 0.070 0.000 0.971 17 D CA 1.278 55.320 54.000 0.069 0.000 0.867 17 D CB -0.413 40.430 40.800 0.071 0.000 0.929 17 D HN 0.696 nan 8.370 nan 0.000 0.492 18 A N 0.349 123.197 122.820 0.046 0.000 2.302 18 A HA 0.018 4.339 4.320 0.001 0.000 0.219 18 A C 0.536 178.160 177.584 0.067 0.000 1.243 18 A CA -0.013 52.053 52.037 0.048 0.000 0.856 18 A CB -0.047 18.966 19.000 0.022 0.000 0.893 18 A HN -0.069 nan 8.150 nan 0.000 0.491 19 K N 0.027 120.476 120.400 0.081 0.000 3.160 19 K HA -0.148 4.172 4.320 0.001 0.000 0.280 19 K C 0.213 176.936 176.600 0.206 0.000 1.154 19 K CA 1.454 57.821 56.287 0.133 0.000 0.822 19 K CB -3.005 29.606 32.500 0.185 0.000 1.239 19 K HN 0.911 nan 8.250 nan 0.000 0.489 20 T N -2.403 112.220 114.554 0.116 0.000 2.907 20 T HA 0.806 5.157 4.350 0.001 0.000 0.290 20 T C -0.188 174.567 174.700 0.091 0.000 1.066 20 T CA -0.747 61.413 62.100 0.100 0.000 1.012 20 T CB 2.327 71.191 68.868 -0.008 0.000 1.184 20 T HN 0.284 nan 8.240 nan 0.000 0.522 21 Y N -1.093 119.143 120.300 -0.107 0.000 2.615 21 Y HA 0.593 5.144 4.550 0.001 0.000 0.341 21 Y C -0.413 175.399 175.900 -0.147 0.000 1.089 21 Y CA -1.435 56.528 58.100 -0.229 0.000 1.049 21 Y CB 1.212 39.383 38.460 -0.483 0.000 1.296 21 Y HN 0.780 nan 8.280 nan 0.000 0.470 22 N N 2.050 120.740 118.700 -0.016 0.000 2.549 22 N HA 0.043 4.783 4.740 0.001 0.000 0.267 22 N C 0.458 175.998 175.510 0.050 0.000 1.182 22 N CA -0.033 53.001 53.050 -0.027 0.000 1.019 22 N CB 0.517 39.011 38.487 0.012 0.000 1.380 22 N HN 0.773 nan 8.380 nan 0.000 0.505 23 Q N 1.940 121.639 119.800 -0.167 0.000 2.050 23 Q HA -0.133 4.208 4.340 0.001 0.000 0.202 23 Q C -0.786 175.280 176.000 0.110 0.000 0.980 23 Q CA 1.425 57.191 55.803 -0.061 0.000 0.840 23 Q CB -0.612 27.965 28.738 -0.268 0.000 0.898 23 Q HN 0.613 nan 8.270 nan 0.000 0.424 24 P HA -0.180 nan 4.420 nan 0.000 0.216 24 P C 1.035 178.371 177.300 0.059 0.000 1.153 24 P CA 1.190 64.312 63.100 0.037 0.000 0.848 24 P CB -0.089 31.614 31.700 0.005 0.000 0.787 25 R N -1.165 119.381 120.500 0.077 0.000 2.073 25 R HA -0.159 4.182 4.340 0.001 0.000 0.234 25 R C 2.192 178.564 176.300 0.120 0.000 1.134 25 R CA 1.437 57.584 56.100 0.078 0.000 0.952 25 R CB -1.007 29.339 30.300 0.077 0.000 0.850 25 R HN 0.072 nan 8.270 nan 0.000 0.433 26 F N 1.088 121.096 119.950 0.096 0.000 2.134 26 F HA -0.210 4.318 4.527 0.001 0.000 0.299 26 F C 2.198 178.075 175.800 0.128 0.000 1.097 26 F CA 1.745 59.828 58.000 0.138 0.000 1.264 26 F CB -0.336 38.844 39.000 0.299 0.000 1.001 26 F HN 0.069 nan 8.300 nan 0.000 0.479 27 M N 0.865 120.430 119.600 -0.058 0.000 2.159 27 M HA -0.040 4.440 4.480 0.001 0.000 0.263 27 M C 2.208 178.427 176.300 -0.135 0.000 1.063 27 M CA 1.985 57.209 55.300 -0.127 0.000 1.110 27 M CB -1.092 31.528 32.600 0.034 0.000 1.374 27 M HN 0.179 nan 8.290 nan 0.000 0.411 28 A N -0.541 122.224 122.820 -0.092 0.000 1.873 28 A HA -0.215 4.106 4.320 0.001 0.000 0.215 28 A C 2.063 179.562 177.584 -0.142 0.000 1.186 28 A CA 1.842 53.826 52.037 -0.088 0.000 0.616 28 A CB -0.767 18.203 19.000 -0.049 0.000 0.823 28 A HN 0.695 nan 8.150 nan 0.000 0.442 29 Q N -1.915 117.782 119.800 -0.170 0.000 2.050 29 Q HA -0.214 4.126 4.340 0.001 0.000 0.202 29 Q C 2.063 177.889 176.000 -0.291 0.000 0.980 29 Q CA 1.797 57.486 55.803 -0.189 0.000 0.840 29 Q CB -0.436 28.226 28.738 -0.126 0.000 0.898 29 Q HN 0.806 nan 8.270 nan 0.000 0.424 30 Y N 1.858 121.788 120.300 -0.616 0.000 2.114 30 Y HA -0.293 4.257 4.550 0.001 0.000 0.282 30 Y C 2.248 177.947 175.900 -0.335 0.000 1.165 30 Y CA 1.685 59.408 58.100 -0.628 0.000 1.148 30 Y CB -0.107 37.794 38.460 -0.932 0.000 0.972 30 Y HN 0.075 nan 8.280 nan 0.000 0.504 31 Q N 0.192 119.752 119.800 -0.399 0.000 2.170 31 Q HA -0.178 4.163 4.340 0.001 0.000 0.203 31 Q C 2.126 177.927 176.000 -0.333 0.000 0.976 31 Q CA 1.460 57.044 55.803 -0.365 0.000 0.858 31 Q CB -0.267 28.373 28.738 -0.163 0.000 0.907 31 Q HN 0.574 nan 8.270 nan 0.000 0.433 32 E N 0.412 120.447 120.200 -0.275 0.000 2.107 32 E HA -0.032 4.319 4.350 0.001 0.000 0.191 32 E C 2.213 178.664 176.600 -0.248 0.000 0.982 32 E CA 0.330 56.600 56.400 -0.216 0.000 0.809 32 E CB -0.034 29.567 29.700 -0.165 0.000 0.756 32 E HN 0.333 nan 8.360 nan 0.000 0.459 33 L N 0.701 121.739 121.223 -0.308 0.000 2.017 33 L HA -0.187 4.154 4.340 0.001 0.000 0.208 33 L C 2.725 179.405 176.870 -0.317 0.000 1.073 33 L CA 1.354 56.026 54.840 -0.281 0.000 0.745 33 L CB -0.440 41.466 42.059 -0.255 0.000 0.894 33 L HN 0.078 nan 8.230 nan 0.000 0.432 34 K N 0.813 120.919 120.400 -0.490 0.000 2.063 34 K HA -0.258 4.063 4.320 0.001 0.000 0.208 34 K C 2.231 178.679 176.600 -0.255 0.000 1.048 34 K CA 1.607 57.643 56.287 -0.419 0.000 0.928 34 K CB -0.014 32.138 32.500 -0.581 0.000 0.713 34 K HN 0.088 nan 8.250 nan 0.000 0.442 35 K N 0.484 120.742 120.400 -0.237 0.000 2.147 35 K HA -0.127 4.194 4.320 0.001 0.000 0.205 35 K C 1.737 178.254 176.600 -0.140 0.000 1.049 35 K CA 1.342 57.531 56.287 -0.163 0.000 0.936 35 K CB 0.112 32.524 32.500 -0.147 0.000 0.722 35 K HN 0.150 nan 8.250 nan 0.000 0.446 36 R N -1.193 119.215 120.500 -0.153 0.000 2.300 36 R HA 0.082 4.423 4.340 0.001 0.000 0.199 36 R C 0.863 177.086 176.300 -0.128 0.000 0.920 36 R CA 0.577 56.600 56.100 -0.129 0.000 1.046 36 R CB 0.563 30.784 30.300 -0.132 0.000 0.984 36 R HN 0.426 nan 8.270 nan 0.000 0.493 37 G N 1.690 110.402 108.800 -0.146 0.000 2.136 37 G HA2 -0.258 3.702 3.960 0.001 0.000 0.242 37 G HA3 -0.258 3.702 3.960 0.001 0.000 0.242 37 G C 0.111 174.914 174.900 -0.162 0.000 0.989 37 G CA -0.277 44.734 45.100 -0.148 0.000 0.682 37 G HN 0.233 nan 8.290 nan 0.000 0.522 38 I N 0.922 121.398 120.570 -0.156 0.000 2.352 38 I HA 0.266 4.437 4.170 0.001 0.000 0.290 38 I C 0.642 176.687 176.117 -0.121 0.000 1.036 38 I CA -0.389 60.829 61.300 -0.136 0.000 1.336 38 I CB 0.959 38.885 38.000 -0.124 0.000 1.407 38 I HN -0.018 nan 8.210 nan 0.000 0.497 39 K N 6.117 126.423 120.400 -0.157 0.000 2.276 39 K HA 0.292 4.612 4.320 0.001 0.000 0.283 39 K C -0.685 175.933 176.600 0.030 0.000 1.044 39 K CA -0.322 55.872 56.287 -0.156 0.000 0.944 39 K CB 0.889 33.064 32.500 -0.540 0.000 1.012 39 K HN 0.313 nan 8.250 nan 0.000 0.472 40 F N 3.654 123.568 119.950 -0.061 0.000 2.410 40 F HA 0.350 4.877 4.527 0.001 0.000 0.349 40 F C -0.762 174.937 175.800 -0.168 0.000 1.117 40 F CA -0.740 57.225 58.000 -0.059 0.000 1.104 40 F CB 0.842 39.871 39.000 0.048 0.000 1.122 40 F HN 0.128 nan 8.300 nan 0.000 0.483 41 V N 6.590 126.024 119.914 -0.800 0.000 2.588 41 V HA 0.412 4.532 4.120 0.001 0.000 0.304 41 V C -0.825 174.693 176.094 -0.959 0.000 1.042 41 V CA -0.987 60.900 62.300 -0.689 0.000 0.877 41 V CB 1.682 33.357 31.823 -0.247 0.000 0.996 41 V HN 0.524 nan 8.190 nan 0.000 0.425 42 V N 3.855 123.226 119.914 -0.905 0.000 2.350 42 V HA 0.718 4.839 4.120 0.001 0.000 0.276 42 V C 0.455 176.358 176.094 -0.318 0.000 1.028 42 V CA -0.272 61.607 62.300 -0.702 0.000 0.860 42 V CB 1.399 32.782 31.823 -0.733 0.000 0.990 42 V HN 1.004 nan 8.190 nan 0.000 0.453 43 A N 4.190 126.876 122.820 -0.224 0.000 2.293 43 A HA 0.804 5.125 4.320 0.001 0.000 0.312 43 A C -0.132 177.417 177.584 -0.058 0.000 1.309 43 A CA -0.316 51.664 52.037 -0.096 0.000 0.839 43 A CB 1.238 20.192 19.000 -0.077 0.000 1.155 43 A HN 0.738 nan 8.150 nan 0.000 0.501 44 S N 1.188 116.876 115.700 -0.020 0.000 2.627 44 S HA 0.645 5.116 4.470 0.001 0.000 0.283 44 S C 1.042 175.642 174.600 0.000 0.000 1.127 44 S CA 0.219 58.407 58.200 -0.019 0.000 0.863 44 S CB 1.487 64.663 63.200 -0.039 0.000 1.121 44 S HN 1.166 nan 8.310 nan 0.000 0.479 45 G N 1.858 110.651 108.800 -0.011 0.000 2.712 45 G HA2 0.061 4.022 3.960 0.001 0.000 0.212 45 G HA3 0.061 4.022 3.960 0.001 0.000 0.212 45 G C 0.430 175.324 174.900 -0.010 0.000 1.142 45 G CA -0.070 45.034 45.100 0.007 0.000 0.789 45 G HN 0.632 nan 8.290 nan 0.000 0.535 46 N N 0.572 119.233 118.700 -0.066 0.000 2.399 46 N HA 0.101 4.842 4.740 0.001 0.000 0.250 46 N C 0.270 175.739 175.510 -0.068 0.000 1.272 46 N CA -0.169 52.786 53.050 -0.158 0.000 0.928 46 N CB 0.494 38.881 38.487 -0.167 0.000 1.158 46 N HN 0.267 nan 8.380 nan 0.000 0.463 47 Q N 0.155 119.881 119.800 -0.122 0.000 2.392 47 Q HA -0.094 4.247 4.340 0.001 0.000 0.262 47 Q C 0.611 176.636 176.000 0.042 0.000 1.003 47 Q CA -0.130 55.745 55.803 0.119 0.000 0.888 47 Q CB 0.394 29.276 28.738 0.239 0.000 1.260 47 Q HN 0.613 nan 8.270 nan 0.000 0.435 48 Y N 4.235 124.505 120.300 -0.050 0.000 2.165 48 Y HA -0.302 4.248 4.550 0.001 0.000 0.286 48 Y C 0.840 176.453 175.900 -0.478 0.000 1.155 48 Y CA 1.990 59.886 58.100 -0.339 0.000 1.164 48 Y CB -0.172 38.011 38.460 -0.462 0.000 0.978 48 Y HN 0.785 nan 8.280 nan 0.000 0.513 49 Y N 0.166 120.289 120.300 -0.295 0.000 2.421 49 Y HA -0.207 4.344 4.550 0.001 0.000 0.292 49 Y C 2.776 178.424 175.900 -0.420 0.000 1.136 49 Y CA 1.627 59.498 58.100 -0.381 0.000 1.255 49 Y CB -0.425 37.970 38.460 -0.109 0.000 0.991 49 Y HN 0.263 nan 8.280 nan 0.000 0.552 50 Q N 0.594 120.215 119.800 -0.299 0.000 2.123 50 Q HA -0.099 4.241 4.340 0.001 0.000 0.196 50 Q C 2.072 177.875 176.000 -0.330 0.000 0.958 50 Q CA 0.996 56.418 55.803 -0.635 0.000 0.841 50 Q CB -0.205 28.248 28.738 -0.476 0.000 0.915 50 Q HN 0.544 nan 8.270 nan 0.000 0.455 51 L N 1.394 122.484 121.223 -0.221 0.000 2.042 51 L HA -0.197 4.144 4.340 0.001 0.000 0.210 51 L C 2.604 179.492 176.870 0.030 0.000 1.076 51 L CA 1.350 56.190 54.840 -0.000 0.000 0.749 51 L CB -0.703 41.324 42.059 -0.053 0.000 0.893 51 L HN 0.326 nan 8.230 nan 0.000 0.432 52 I N -2.651 117.635 120.570 -0.474 0.000 2.756 52 I HA -0.156 4.015 4.170 0.001 0.000 0.262 52 I C 2.550 178.598 176.117 -0.115 0.000 1.225 52 I CA 1.294 62.378 61.300 -0.361 0.000 1.472 52 I CB -0.509 37.053 38.000 -0.731 0.000 1.094 52 I HN 0.236 nan 8.210 nan 0.000 0.454 53 S N 0.825 116.406 115.700 -0.198 0.000 2.507 53 S HA -0.006 4.464 4.470 0.001 0.000 0.235 53 S C 1.486 175.876 174.600 -0.349 0.000 0.988 53 S CA 0.580 58.623 58.200 -0.261 0.000 0.944 53 S CB -0.846 62.140 63.200 -0.357 0.000 0.762 53 S HN 0.569 nan 8.310 nan 0.000 0.526 54 F N 0.251 120.143 119.950 -0.096 0.000 2.698 54 F HA 0.430 4.957 4.527 0.001 0.000 0.295 54 F C 0.206 175.733 175.800 -0.456 0.000 1.124 54 F CA -0.312 57.545 58.000 -0.239 0.000 1.426 54 F CB 0.233 39.022 39.000 -0.352 0.000 1.120 54 F HN 0.157 nan 8.300 nan 0.000 0.583 55 F N -0.535 119.560 119.950 0.241 0.000 2.577 55 F HA 0.360 4.887 4.527 0.001 0.000 0.342 55 F C -1.985 173.882 175.800 0.111 0.000 1.479 55 F CA -2.224 55.901 58.000 0.208 0.000 1.110 55 F CB -0.039 39.091 39.000 0.216 0.000 1.306 55 F HN -0.192 nan 8.300 nan 0.000 0.554 56 P HA -0.182 nan 4.420 nan 0.000 0.216 56 P C 1.100 178.459 177.300 0.097 0.000 1.153 56 P CA 1.704 64.850 63.100 0.077 0.000 0.858 56 P CB 0.288 31.999 31.700 0.018 0.000 0.789 57 E N -1.384 118.887 120.200 0.118 0.000 2.371 57 E HA 0.059 4.409 4.350 0.001 0.000 0.194 57 E C 1.436 178.102 176.600 0.111 0.000 1.012 57 E CA 0.509 56.971 56.400 0.102 0.000 0.860 57 E CB -0.124 29.631 29.700 0.091 0.000 0.811 57 E HN 0.264 nan 8.360 nan 0.000 0.502 58 L N 0.045 121.356 121.223 0.146 0.000 2.858 58 L HA 0.170 4.511 4.340 0.001 0.000 0.251 58 L C 1.936 178.875 176.870 0.115 0.000 1.149 58 L CA -0.166 54.719 54.840 0.075 0.000 0.955 58 L CB 0.146 42.155 42.059 -0.084 0.000 1.289 58 L HN -0.028 nan 8.230 nan 0.000 0.542 59 K N 1.350 121.874 120.400 0.206 0.000 2.044 59 K HA -0.297 4.024 4.320 0.001 0.000 0.224 59 K C 0.991 177.746 176.600 0.257 0.000 1.056 59 K CA 2.545 58.989 56.287 0.261 0.000 0.962 59 K CB -0.077 32.492 32.500 0.116 0.000 0.730 59 K HN 0.275 nan 8.250 nan 0.000 0.453 60 D N 0.059 120.564 120.400 0.176 0.000 2.363 60 D HA -0.055 4.585 4.640 0.001 0.000 0.226 60 D C 1.065 177.460 176.300 0.159 0.000 1.020 60 D CA 0.727 54.840 54.000 0.188 0.000 0.892 60 D CB 0.227 41.130 40.800 0.171 0.000 0.900 60 D HN 0.486 nan 8.370 nan 0.000 0.531 61 E N 0.030 120.278 120.200 0.080 0.000 2.452 61 E HA 0.107 4.457 4.350 0.001 0.000 0.197 61 E C 1.179 177.564 176.600 -0.358 0.000 1.022 61 E CA 0.022 56.432 56.400 0.018 0.000 0.890 61 E CB 0.869 30.660 29.700 0.151 0.000 0.918 61 E HN 0.398 nan 8.360 nan 0.000 0.496 62 I N -2.989 117.400 120.570 -0.300 0.000 3.436 62 I HA 0.506 4.677 4.170 0.001 0.000 0.296 62 I C -0.193 175.686 176.117 -0.396 0.000 1.143 62 I CA -1.014 60.048 61.300 -0.396 0.000 1.009 62 I CB 1.976 39.742 38.000 -0.389 0.000 1.301 62 I HN -0.347 nan 8.210 nan 0.000 0.503 63 S N 0.483 115.929 115.700 -0.423 0.000 2.568 63 S HA 0.728 5.198 4.470 0.001 0.000 0.302 63 S C -1.120 173.173 174.600 -0.512 0.000 1.082 63 S CA -0.322 57.760 58.200 -0.198 0.000 1.009 63 S CB 1.394 64.660 63.200 0.109 0.000 1.069 63 S HN 0.409 nan 8.310 nan 0.000 0.500 64 F N 0.760 120.724 119.950 0.024 0.000 2.518 64 F HA 0.439 4.966 4.527 0.001 0.000 0.323 64 F C -0.295 175.524 175.800 0.031 0.000 1.129 64 F CA -0.871 57.130 58.000 0.002 0.000 0.920 64 F CB 1.559 40.621 39.000 0.105 0.000 1.160 64 F HN 0.187 nan 8.300 nan 0.000 0.440 65 V N 3.979 123.968 119.914 0.125 0.000 2.217 65 V HA 0.592 4.712 4.120 0.001 0.000 0.264 65 V C 0.359 176.509 176.094 0.092 0.000 1.107 65 V CA -0.542 61.804 62.300 0.077 0.000 0.913 65 V CB 0.141 31.965 31.823 0.001 0.000 1.153 65 V HN 0.857 nan 8.190 nan 0.000 0.469 66 A N 2.834 125.734 122.820 0.133 0.000 2.271 66 A HA 0.678 4.999 4.320 0.001 0.000 0.288 66 A C 0.817 178.412 177.584 0.019 0.000 1.094 66 A CA -0.326 51.772 52.037 0.102 0.000 0.828 66 A CB 0.201 19.300 19.000 0.165 0.000 1.091 66 A HN 0.767 nan 8.150 nan 0.000 0.493 67 E N 0.998 121.217 120.200 0.033 0.000 2.269 67 E HA -0.235 4.115 4.350 0.001 0.000 0.223 67 E C -0.209 176.388 176.600 -0.004 0.000 1.244 67 E CA 0.864 57.276 56.400 0.020 0.000 0.713 67 E CB -1.693 27.938 29.700 -0.115 0.000 1.178 67 E HN 0.776 nan 8.360 nan 0.000 0.370 68 N N -1.782 116.935 118.700 0.027 0.000 2.732 68 N HA -0.295 4.446 4.740 0.001 0.000 0.250 68 N C 0.940 176.470 175.510 0.033 0.000 1.097 68 N CA 2.288 55.364 53.050 0.043 0.000 0.812 68 N CB -1.226 37.305 38.487 0.073 0.000 1.148 68 N HN 0.846 nan 8.380 nan 0.000 0.572 69 G N -2.354 106.448 108.800 0.003 0.000 2.227 69 G HA2 -0.052 3.909 3.960 0.001 0.000 0.168 69 G HA3 -0.052 3.909 3.960 0.001 0.000 0.168 69 G C 0.786 175.698 174.900 0.019 0.000 1.006 69 G CA 0.619 45.726 45.100 0.012 0.000 0.684 69 G HN 0.813 nan 8.290 nan 0.000 0.489 70 A N -0.439 122.299 122.820 -0.138 0.000 2.167 70 A HA 0.659 4.979 4.320 0.001 0.000 0.214 70 A C 0.916 178.192 177.584 -0.513 0.000 1.151 70 A CA 1.192 53.012 52.037 -0.362 0.000 0.735 70 A CB 0.139 18.677 19.000 -0.770 0.000 0.802 70 A HN 1.003 nan 8.150 nan 0.000 0.467 71 L N 0.752 121.806 121.223 -0.283 0.000 2.482 71 L HA 0.462 4.803 4.340 0.001 0.000 0.269 71 L C -1.919 174.982 176.870 0.052 0.000 0.967 71 L CA -0.511 54.255 54.840 -0.123 0.000 0.851 71 L CB 2.145 44.162 42.059 -0.069 0.000 1.242 71 L HN -0.068 nan 8.230 nan 0.000 0.404 72 V N 4.481 124.439 119.914 0.074 0.000 2.487 72 V HA 0.466 4.587 4.120 0.001 0.000 0.298 72 V C -1.127 174.980 176.094 0.021 0.000 1.028 72 V CA -0.533 61.829 62.300 0.104 0.000 0.860 72 V CB 1.869 33.744 31.823 0.086 0.000 0.991 72 V HN 0.476 nan 8.190 nan 0.000 0.427 73 Y N 2.187 122.496 120.300 0.014 0.000 2.393 73 Y HA 0.536 5.086 4.550 0.001 0.000 0.341 73 Y C 0.266 176.242 175.900 0.126 0.000 0.988 73 Y CA -0.766 57.350 58.100 0.026 0.000 1.078 73 Y CB 2.022 40.472 38.460 -0.016 0.000 1.203 73 Y HN 0.657 nan 8.280 nan 0.000 0.453 74 E N 3.653 124.004 120.200 0.251 0.000 2.267 74 E HA 0.208 4.558 4.350 0.001 0.000 0.248 74 E C -0.884 175.957 176.600 0.401 0.000 0.899 74 E CA -0.404 56.180 56.400 0.307 0.000 0.764 74 E CB 0.209 30.056 29.700 0.245 0.000 1.227 74 E HN 0.833 nan 8.360 nan 0.000 0.421 75 H N 2.820 122.054 119.070 0.274 0.000 2.756 75 H HA -0.231 4.326 4.556 0.001 0.000 0.315 75 H C 0.805 176.272 175.328 0.230 0.000 1.210 75 H CA 1.429 57.614 56.048 0.229 0.000 1.150 75 H CB -1.054 28.819 29.762 0.185 0.000 1.463 75 H HN 1.023 nan 8.280 nan 0.000 0.427 76 G N -0.113 108.907 108.800 0.366 0.000 2.253 76 G HA2 -0.317 3.644 3.960 0.001 0.000 0.251 76 G HA3 -0.317 3.644 3.960 0.001 0.000 0.251 76 G C 0.329 175.433 174.900 0.340 0.000 0.998 76 G CA 0.616 45.922 45.100 0.343 0.000 0.621 76 G HN 0.569 nan 8.290 nan 0.000 0.524 77 K N 1.103 121.655 120.400 0.253 0.000 2.183 77 K HA 0.475 4.796 4.320 0.001 0.000 0.274 77 K C 0.208 176.695 176.600 -0.187 0.000 1.009 77 K CA -0.577 55.757 56.287 0.077 0.000 0.888 77 K CB 0.725 33.265 32.500 0.066 0.000 1.078 77 K HN 0.243 nan 8.250 nan 0.000 0.459 78 Q N 4.780 124.279 119.800 -0.503 0.000 2.286 78 Q HA 0.012 4.352 4.340 0.001 0.000 0.265 78 Q C 0.397 176.152 176.000 -0.407 0.000 1.080 78 Q CA -0.218 54.992 55.803 -0.987 0.000 0.906 78 Q CB 0.774 28.987 28.738 -0.876 0.000 1.227 78 Q HN 0.707 nan 8.270 nan 0.000 0.409 79 L N 6.211 127.253 121.223 -0.302 0.000 2.127 79 L HA 0.326 4.667 4.340 0.001 0.000 0.203 79 L C -0.377 176.496 176.870 0.005 0.000 1.080 79 L CA 1.362 56.138 54.840 -0.105 0.000 0.768 79 L CB 0.259 42.279 42.059 -0.066 0.000 0.924 79 L HN 0.692 nan 8.230 nan 0.000 0.444 80 F N -0.763 119.069 119.950 -0.196 0.000 2.703 80 F HA 0.466 4.993 4.527 0.001 0.000 0.308 80 F C -1.433 174.316 175.800 -0.086 0.000 1.126 80 F CA -0.870 57.031 58.000 -0.167 0.000 0.959 80 F CB 0.861 39.766 39.000 -0.157 0.000 1.297 80 F HN 0.240 nan 8.300 nan 0.000 0.441 81 H N 1.821 120.109 119.070 -1.303 0.000 2.947 81 H HA 0.701 5.258 4.556 0.001 0.000 0.354 81 H C -0.479 174.148 175.328 -1.169 0.000 1.085 81 H CA -0.678 54.812 56.048 -0.930 0.000 1.253 81 H CB 1.005 30.612 29.762 -0.259 0.000 1.757 81 H HN 0.855 nan 8.280 nan 0.000 0.523 82 G N 0.906 109.379 108.800 -0.546 0.000 2.621 82 G HA2 0.452 4.413 3.960 0.001 0.000 0.271 82 G HA3 0.452 4.413 3.960 0.001 0.000 0.271 82 G C -0.934 174.121 174.900 0.257 0.000 1.236 82 G CA -0.476 44.552 45.100 -0.120 0.000 0.958 82 G HN 0.933 nan 8.290 nan 0.000 0.512 83 E N -1.047 119.278 120.200 0.208 0.000 2.451 83 E HA 0.291 4.641 4.350 0.001 0.000 0.295 83 E C -1.351 175.335 176.600 0.143 0.000 0.966 83 E CA -0.613 55.907 56.400 0.199 0.000 0.808 83 E CB 1.283 31.088 29.700 0.176 0.000 1.242 83 E HN 0.360 nan 8.360 nan 0.000 0.412 84 L N 2.968 124.266 121.223 0.126 0.000 2.343 84 L HA 0.467 4.807 4.340 0.001 0.000 0.275 84 L C 0.821 177.735 176.870 0.074 0.000 1.056 84 L CA -0.647 54.262 54.840 0.115 0.000 0.804 84 L CB 1.536 43.684 42.059 0.149 0.000 1.203 84 L HN 0.711 nan 8.230 nan 0.000 0.440 85 T N -1.507 113.087 114.554 0.067 0.000 2.828 85 T HA 0.184 4.535 4.350 0.001 0.000 0.290 85 T C 1.319 176.031 174.700 0.021 0.000 1.019 85 T CA -0.703 61.414 62.100 0.030 0.000 1.031 85 T CB 0.921 69.808 68.868 0.032 0.000 1.001 85 T HN 0.445 nan 8.240 nan 0.000 0.531 86 R N 0.490 120.961 120.500 -0.047 0.000 2.105 86 R HA -0.105 4.236 4.340 0.001 0.000 0.239 86 R C 2.207 178.520 176.300 0.022 0.000 1.135 86 R CA 1.901 57.969 56.100 -0.053 0.000 0.967 86 R CB -1.265 28.949 30.300 -0.144 0.000 0.861 86 R HN 0.861 nan 8.270 nan 0.000 0.442 87 H N 0.071 119.154 119.070 0.022 0.000 2.326 87 H HA -0.025 4.531 4.556 0.001 0.000 0.301 87 H C 2.047 177.386 175.328 0.018 0.000 1.081 87 H CA 0.967 57.024 56.048 0.015 0.000 1.334 87 H CB 0.185 29.953 29.762 0.010 0.000 1.385 87 H HN 0.329 nan 8.280 nan 0.000 0.504 88 E N 0.424 120.719 120.200 0.159 0.000 2.070 88 E HA -0.198 4.153 4.350 0.001 0.000 0.197 88 E C 2.501 179.161 176.600 0.100 0.000 1.004 88 E CA 1.660 58.123 56.400 0.105 0.000 0.805 88 E CB 0.009 29.771 29.700 0.103 0.000 0.744 88 E HN 0.473 nan 8.360 nan 0.000 0.451 89 S N 0.832 116.614 115.700 0.136 0.000 2.368 89 S HA -0.140 4.331 4.470 0.001 0.000 0.225 89 S C 1.944 176.610 174.600 0.110 0.000 1.030 89 S CA 0.690 59.009 58.200 0.198 0.000 0.999 89 S CB -0.277 63.050 63.200 0.211 0.000 0.844 89 S HN 0.142 nan 8.310 nan 0.000 0.459 90 R N 0.702 121.258 120.500 0.093 0.000 2.096 90 R HA 0.084 4.424 4.340 0.001 0.000 0.235 90 R C 2.302 178.597 176.300 -0.009 0.000 1.127 90 R CA 1.603 57.740 56.100 0.061 0.000 0.968 90 R CB -0.561 29.801 30.300 0.102 0.000 0.861 90 R HN 0.496 nan 8.270 nan 0.000 0.440 91 I N -0.037 120.523 120.570 -0.016 0.000 2.202 91 I HA -0.254 3.917 4.170 0.001 0.000 0.242 91 I C 2.251 178.276 176.117 -0.153 0.000 1.091 91 I CA 1.097 62.357 61.300 -0.068 0.000 1.368 91 I CB -0.235 37.736 38.000 -0.048 0.000 1.058 91 I HN -0.019 nan 8.210 nan 0.000 0.410 92 V N 1.249 121.036 119.914 -0.211 0.000 2.295 92 V HA -0.278 3.843 4.120 0.001 0.000 0.246 92 V C 2.326 178.058 176.094 -0.603 0.000 1.049 92 V CA 1.888 63.924 62.300 -0.439 0.000 1.024 92 V CB -0.387 31.056 31.823 -0.635 0.000 0.648 92 V HN 0.315 nan 8.190 nan 0.000 0.447 93 I N 0.620 120.887 120.570 -0.504 0.000 2.226 93 I HA -0.185 3.986 4.170 0.001 0.000 0.245 93 I C 2.589 178.528 176.117 -0.298 0.000 1.100 93 I CA 1.760 62.784 61.300 -0.460 0.000 1.374 93 I CB -0.947 36.991 38.000 -0.102 0.000 1.057 93 I HN 0.412 nan 8.210 nan 0.000 0.413 94 G N 0.296 108.992 108.800 -0.173 0.000 2.421 94 G HA2 -0.321 3.639 3.960 0.001 0.000 0.216 94 G HA3 -0.321 3.639 3.960 0.001 0.000 0.216 94 G C 1.505 176.319 174.900 -0.144 0.000 1.171 94 G CA 0.981 46.017 45.100 -0.107 0.000 0.775 94 G HN 0.316 nan 8.290 nan 0.000 0.543 95 E N 0.636 120.722 120.200 -0.191 0.000 2.097 95 E HA -0.107 4.243 4.350 0.001 0.000 0.196 95 E C 2.533 179.007 176.600 -0.210 0.000 1.000 95 E CA 0.957 57.247 56.400 -0.182 0.000 0.804 95 E CB -0.497 29.085 29.700 -0.197 0.000 0.740 95 E HN 0.476 nan 8.360 nan 0.000 0.454 96 L N -0.468 120.548 121.223 -0.346 0.000 2.093 96 L HA -0.140 4.200 4.340 0.001 0.000 0.208 96 L C 2.173 178.950 176.870 -0.154 0.000 1.085 96 L CA 0.402 55.019 54.840 -0.372 0.000 0.755 96 L CB -0.405 41.116 42.059 -0.898 0.000 0.904 96 L HN 0.192 nan 8.230 nan 0.000 0.435 97 L N 0.041 121.203 121.223 -0.101 0.000 2.353 97 L HA -0.167 4.174 4.340 0.001 0.000 0.220 97 L C 2.343 179.217 176.870 0.008 0.000 1.133 97 L CA 1.499 56.359 54.840 0.032 0.000 0.798 97 L CB -0.779 41.312 42.059 0.053 0.000 0.922 97 L HN 0.154 nan 8.230 nan 0.000 0.445 98 K N -0.934 119.447 120.400 -0.031 0.000 2.209 98 K HA -0.119 4.202 4.320 0.001 0.000 0.204 98 K C 0.525 177.117 176.600 -0.013 0.000 1.048 98 K CA 0.714 56.987 56.287 -0.024 0.000 0.940 98 K CB -0.006 32.469 32.500 -0.041 0.000 0.729 98 K HN 0.193 nan 8.250 nan 0.000 0.451 99 D N 0.632 121.026 120.400 -0.010 0.000 2.460 99 D HA 0.053 4.694 4.640 0.001 0.000 0.232 99 D C 0.488 176.794 176.300 0.010 0.000 1.079 99 D CA -0.110 53.888 54.000 -0.004 0.000 0.864 99 D CB 0.937 41.731 40.800 -0.010 0.000 1.048 99 D HN -0.196 nan 8.370 nan 0.000 0.523 100 K N 1.706 122.110 120.400 0.006 0.000 2.034 100 K HA -0.165 4.156 4.320 0.001 0.000 0.214 100 K C 1.212 177.804 176.600 -0.013 0.000 1.051 100 K CA 1.112 57.402 56.287 0.004 0.000 0.931 100 K CB 0.057 32.557 32.500 -0.001 0.000 0.715 100 K HN 0.499 nan 8.250 nan 0.000 0.446 101 Q N 0.612 120.400 119.800 -0.020 0.000 2.265 101 Q HA 0.029 4.370 4.340 0.001 0.000 0.217 101 Q C -0.383 175.586 176.000 -0.051 0.000 0.916 101 Q CA 0.015 55.794 55.803 -0.040 0.000 0.948 101 Q CB -0.316 28.406 28.738 -0.028 0.000 1.020 101 Q HN 0.042 nan 8.270 nan 0.000 0.462 102 L N 2.014 123.218 121.223 -0.031 0.000 2.417 102 L HA 0.268 4.608 4.340 0.001 0.000 0.258 102 L C -0.666 176.196 176.870 -0.013 0.000 1.088 102 L CA -0.287 54.548 54.840 -0.009 0.000 0.975 102 L CB 0.243 42.318 42.059 0.026 0.000 1.341 102 L HN -0.063 nan 8.230 nan 0.000 0.431 103 N N 4.072 122.626 118.700 -0.244 0.000 2.513 103 N HA 0.383 5.124 4.740 0.001 0.000 0.268 103 N C -0.535 174.757 175.510 -0.363 0.000 1.180 103 N CA 0.292 52.951 53.050 -0.652 0.000 0.948 103 N CB 0.965 38.517 38.487 -1.557 0.000 1.083 103 N HN 0.444 nan 8.380 nan 0.000 0.455 104 F N -1.626 118.213 119.950 -0.185 0.000 2.715 104 F HA 0.752 5.280 4.527 0.001 0.000 0.318 104 F C -1.199 174.854 175.800 0.422 0.000 1.141 104 F CA -1.124 57.014 58.000 0.229 0.000 0.950 104 F CB 0.867 39.911 39.000 0.072 0.000 1.374 104 F HN 0.064 nan 8.300 nan 0.000 0.477 105 V N 1.264 121.552 119.914 0.624 0.000 2.735 105 V HA 0.812 4.932 4.120 0.001 0.000 0.310 105 V C -0.517 175.832 176.094 0.425 0.000 1.061 105 V CA -0.755 61.784 62.300 0.399 0.000 0.913 105 V CB 1.679 33.541 31.823 0.065 0.000 1.005 105 V HN 1.184 nan 8.190 nan 0.000 0.428 106 A N 3.034 126.077 122.820 0.371 0.000 2.260 106 A HA 0.594 4.915 4.320 0.001 0.000 0.308 106 A C -0.272 177.277 177.584 -0.058 0.000 1.254 106 A CA -0.282 51.803 52.037 0.080 0.000 0.874 106 A CB 0.267 19.473 19.000 0.343 0.000 1.153 106 A HN 0.882 nan 8.150 nan 0.000 0.527 107 C N 2.845 121.991 119.300 -0.256 0.000 2.273 107 C HA 0.759 5.220 4.460 0.001 0.000 0.328 107 C C 1.113 175.948 174.990 -0.259 0.000 1.275 107 C CA -0.303 58.645 59.018 -0.116 0.000 1.704 107 C CB 0.076 27.886 27.740 0.116 0.000 2.326 107 C HN 1.019 nan 8.230 nan 0.000 0.517 108 G N 1.460 110.114 108.800 -0.243 0.000 2.685 108 G HA2 0.534 4.495 3.960 0.001 0.000 0.298 108 G HA3 0.534 4.495 3.960 0.001 0.000 0.298 108 G C 0.474 175.048 174.900 -0.543 0.000 1.277 108 G CA -0.625 44.159 45.100 -0.526 0.000 0.986 108 G HN 0.715 nan 8.290 nan 0.000 0.487 109 L N -0.653 120.230 121.223 -0.567 0.000 2.017 109 L HA -0.091 4.250 4.340 0.001 0.000 0.208 109 L C 2.663 179.569 176.870 0.061 0.000 1.073 109 L CA 1.268 56.005 54.840 -0.172 0.000 0.745 109 L CB 0.026 41.919 42.059 -0.277 0.000 0.894 109 L HN 0.418 nan 8.230 nan 0.000 0.432 110 Q N -1.452 118.348 119.800 0.001 0.000 2.339 110 Q HA 0.131 4.472 4.340 0.001 0.000 0.205 110 Q C 0.808 176.752 176.000 -0.093 0.000 0.925 110 Q CA 0.509 56.317 55.803 0.008 0.000 0.898 110 Q CB 0.709 29.448 28.738 0.001 0.000 1.013 110 Q HN 0.389 nan 8.270 nan 0.000 0.504 111 S N -1.731 113.894 115.700 -0.125 0.000 2.636 111 S HA 0.704 5.175 4.470 0.001 0.000 0.266 111 S C -1.805 172.477 174.600 -0.530 0.000 1.147 111 S CA -0.178 57.820 58.200 -0.336 0.000 0.815 111 S CB 0.977 63.892 63.200 -0.476 0.000 1.119 111 S HN 0.152 nan 8.310 nan 0.000 0.470 112 A N 0.802 123.278 122.820 -0.573 0.000 2.281 112 A HA 0.897 5.218 4.320 0.001 0.000 0.329 112 A C -1.806 175.259 177.584 -0.865 0.000 1.122 112 A CA -0.411 51.314 52.037 -0.521 0.000 0.850 112 A CB 0.498 19.287 19.000 -0.352 0.000 1.207 112 A HN 0.784 nan 8.150 nan 0.000 0.495 113 Y N -1.236 119.041 120.300 -0.038 0.000 2.504 113 Y HA 0.603 5.154 4.550 0.001 0.000 0.344 113 Y C -0.290 175.680 175.900 0.117 0.000 1.023 113 Y CA -0.806 57.302 58.100 0.014 0.000 1.020 113 Y CB 2.249 40.724 38.460 0.024 0.000 1.282 113 Y HN 0.590 nan 8.280 nan 0.000 0.454 114 V N 1.734 121.730 119.914 0.137 0.000 2.888 114 V HA 0.539 4.660 4.120 0.001 0.000 0.309 114 V C -0.440 175.564 176.094 -0.151 0.000 1.114 114 V CA -0.700 61.673 62.300 0.122 0.000 0.940 114 V CB 2.231 34.157 31.823 0.173 0.000 1.021 114 V HN 0.858 nan 8.190 nan 0.000 0.426 115 S N 3.213 118.776 115.700 -0.228 0.000 2.558 115 S HA 0.038 4.508 4.470 0.001 0.000 0.293 115 S C 1.196 175.725 174.600 -0.120 0.000 1.292 115 S CA 0.804 58.830 58.200 -0.290 0.000 1.063 115 S CB 0.542 63.683 63.200 -0.099 0.000 0.831 115 S HN 0.972 nan 8.310 nan 0.000 0.499 116 E N 3.250 123.379 120.200 -0.118 0.000 2.516 116 E HA -0.044 4.306 4.350 0.001 0.000 0.199 116 E C 0.452 177.032 176.600 -0.033 0.000 1.069 116 E CA 0.416 56.781 56.400 -0.058 0.000 0.876 116 E CB -0.155 29.511 29.700 -0.057 0.000 0.843 116 E HN 0.534 nan 8.360 nan 0.000 0.530 117 N N 0.859 119.536 118.700 -0.037 0.000 2.203 117 N HA 0.159 4.900 4.740 0.001 0.000 0.207 117 N C -0.207 175.293 175.510 -0.018 0.000 1.130 117 N CA 0.229 53.266 53.050 -0.022 0.000 0.861 117 N CB 0.898 39.372 38.487 -0.021 0.000 1.005 117 N HN 0.187 nan 8.380 nan 0.000 0.507 118 A N 1.894 124.710 122.820 -0.007 0.000 2.407 118 A HA 0.404 4.724 4.320 0.001 0.000 0.248 118 A C -2.039 175.576 177.584 0.051 0.000 1.082 118 A CA -0.749 51.291 52.037 0.005 0.000 0.785 118 A CB -0.232 18.829 19.000 0.101 0.000 1.020 118 A HN -0.029 nan 8.150 nan 0.000 0.489 119 P HA 0.035 nan 4.420 nan 0.000 0.267 119 P C 0.758 178.130 177.300 0.120 0.000 1.200 119 P CA 0.008 63.151 63.100 0.073 0.000 0.772 119 P CB 0.553 32.294 31.700 0.067 0.000 0.855 120 E N 2.504 122.751 120.200 0.079 0.000 2.085 120 E HA -0.271 4.080 4.350 0.001 0.000 0.194 120 E C 1.732 178.383 176.600 0.086 0.000 0.994 120 E CA 1.524 57.967 56.400 0.070 0.000 0.801 120 E CB -0.285 29.441 29.700 0.043 0.000 0.743 120 E HN 0.516 nan 8.360 nan 0.000 0.453 121 A N 0.427 123.302 122.820 0.092 0.000 1.902 121 A HA -0.180 4.141 4.320 0.001 0.000 0.217 121 A C 1.979 179.638 177.584 0.125 0.000 1.181 121 A CA 1.289 53.380 52.037 0.089 0.000 0.623 121 A CB -0.842 18.204 19.000 0.077 0.000 0.818 121 A HN 0.503 nan 8.150 nan 0.000 0.443 122 F N 0.735 120.699 119.950 0.023 0.000 2.102 122 F HA -0.152 4.376 4.527 0.001 0.000 0.298 122 F C 2.267 178.112 175.800 0.074 0.000 1.105 122 F CA 1.932 59.955 58.000 0.038 0.000 1.239 122 F CB -0.348 38.667 39.000 0.025 0.000 0.991 122 F HN 0.031 nan 8.300 nan 0.000 0.474 123 V N 0.569 120.564 119.914 0.135 0.000 2.287 123 V HA -0.329 3.791 4.120 0.001 0.000 0.248 123 V C 2.749 178.842 176.094 -0.002 0.000 1.053 123 V CA 1.921 64.249 62.300 0.047 0.000 1.027 123 V CB -1.666 30.210 31.823 0.089 0.000 0.646 123 V HN 0.478 nan 8.190 nan 0.000 0.447 124 A N -0.254 122.578 122.820 0.020 0.000 1.933 124 A HA -0.188 4.132 4.320 0.001 0.000 0.218 124 A C 2.164 179.765 177.584 0.029 0.000 1.175 124 A CA 2.090 54.138 52.037 0.018 0.000 0.628 124 A CB -0.551 18.463 19.000 0.023 0.000 0.814 124 A HN 0.471 nan 8.150 nan 0.000 0.444 125 L N -1.052 120.181 121.223 0.017 0.000 2.017 125 L HA -0.108 4.232 4.340 0.001 0.000 0.208 125 L C 2.265 179.235 176.870 0.167 0.000 1.073 125 L CA 2.007 56.892 54.840 0.074 0.000 0.745 125 L CB -0.443 41.622 42.059 0.009 0.000 0.894 125 L HN 0.282 nan 8.230 nan 0.000 0.432 126 M N -0.541 119.063 119.600 0.006 0.000 2.296 126 M HA -0.037 4.444 4.480 0.001 0.000 0.265 126 M C 2.335 178.798 176.300 0.272 0.000 1.064 126 M CA 1.371 56.760 55.300 0.148 0.000 1.109 126 M CB -1.493 31.038 32.600 -0.116 0.000 1.396 126 M HN 0.470 nan 8.290 nan 0.000 0.430 127 A N 0.380 123.282 122.820 0.137 0.000 2.019 127 A HA -0.164 4.157 4.320 0.001 0.000 0.219 127 A C 2.126 179.770 177.584 0.100 0.000 1.164 127 A CA 1.401 53.500 52.037 0.104 0.000 0.644 127 A CB -0.514 18.496 19.000 0.016 0.000 0.805 127 A HN 0.502 nan 8.150 nan 0.000 0.449 128 K N -1.270 119.190 120.400 0.100 0.000 2.459 128 K HA 0.025 4.345 4.320 0.001 0.000 0.193 128 K C 0.980 177.496 176.600 -0.139 0.000 1.030 128 K CA 0.703 57.002 56.287 0.019 0.000 1.026 128 K CB -0.018 32.461 32.500 -0.034 0.000 0.809 128 K HN 0.644 nan 8.250 nan 0.000 0.504 129 H N -1.578 117.499 119.070 0.011 0.000 2.788 129 H HA 0.110 4.667 4.556 0.001 0.000 0.262 129 H C -0.345 174.625 175.328 -0.596 0.000 0.968 129 H CA 0.330 56.183 56.048 -0.324 0.000 1.218 129 H CB 0.740 30.193 29.762 -0.515 0.000 1.443 129 H HN 0.018 nan 8.280 nan 0.000 0.478 130 Y N 0.812 121.252 120.300 0.233 0.000 2.426 130 Y HA 0.202 4.753 4.550 0.001 0.000 0.325 130 Y C 0.427 176.462 175.900 0.224 0.000 0.989 130 Y CA -0.716 57.491 58.100 0.178 0.000 1.284 130 Y CB 0.733 39.257 38.460 0.106 0.000 1.104 130 Y HN 0.020 nan 8.280 nan 0.000 0.481 131 H N 1.222 120.342 119.070 0.083 0.000 2.546 131 H HA 0.169 4.725 4.556 0.001 0.000 0.277 131 H C 0.134 175.456 175.328 -0.009 0.000 1.004 131 H CA 0.589 56.650 56.048 0.020 0.000 1.231 131 H CB 0.246 30.003 29.762 -0.007 0.000 1.382 131 H HN 0.380 nan 8.280 nan 0.000 0.580 132 R N 0.688 121.256 120.500 0.114 0.000 2.415 132 R HA 0.282 4.623 4.340 0.001 0.000 0.292 132 R C -1.376 174.878 176.300 -0.076 0.000 1.295 132 R CA -0.627 55.442 56.100 -0.052 0.000 1.137 132 R CB 1.109 31.295 30.300 -0.190 0.000 1.135 132 R HN -0.059 nan 8.270 nan 0.000 0.560 133 L N 2.615 123.793 121.223 -0.074 0.000 2.372 133 L HA 0.402 4.743 4.340 0.001 0.000 0.273 133 L C -0.903 175.890 176.870 -0.128 0.000 0.989 133 L CA -0.404 54.372 54.840 -0.107 0.000 0.841 133 L CB 1.337 43.400 42.059 0.006 0.000 1.225 133 L HN 0.281 nan 8.230 nan 0.000 0.414 134 K N 6.318 126.593 120.400 -0.208 0.000 2.213 134 K HA 0.632 4.953 4.320 0.001 0.000 0.270 134 K C -2.567 174.029 176.600 -0.006 0.000 1.002 134 K CA -1.864 54.368 56.287 -0.092 0.000 0.868 134 K CB 1.523 33.982 32.500 -0.069 0.000 1.093 134 K HN 0.316 nan 8.250 nan 0.000 0.454 135 P HA 0.014 nan 4.420 nan 0.000 0.275 135 P C -1.284 175.993 177.300 -0.039 0.000 1.227 135 P CA -0.510 62.572 63.100 -0.030 0.000 0.781 135 P CB 0.967 32.650 31.700 -0.028 0.000 0.906 136 V N 0.171 120.014 119.914 -0.119 0.000 2.925 136 V HA 0.431 4.551 4.120 0.001 0.000 0.311 136 V C 0.728 176.706 176.094 -0.193 0.000 1.104 136 V CA -0.763 61.446 62.300 -0.151 0.000 0.954 136 V CB 2.436 34.135 31.823 -0.208 0.000 1.022 136 V HN 0.318 nan 8.190 nan 0.000 0.427 137 K N 0.940 121.263 120.400 -0.129 0.000 2.167 137 K HA 0.130 4.451 4.320 0.001 0.000 0.203 137 K C -0.020 176.517 176.600 -0.104 0.000 1.052 137 K CA 1.557 57.785 56.287 -0.098 0.000 0.956 137 K CB 0.116 32.582 32.500 -0.057 0.000 0.735 137 K HN 0.917 nan 8.250 nan 0.000 0.451 138 D N -1.682 118.647 120.400 -0.119 0.000 2.970 138 D HA 0.111 4.752 4.640 0.001 0.000 0.230 138 D C -0.119 176.149 176.300 -0.053 0.000 1.276 138 D CA -0.612 53.357 54.000 -0.052 0.000 0.910 138 D CB 0.803 41.605 40.800 0.004 0.000 1.590 138 D HN -0.082 nan 8.370 nan 0.000 0.551 139 Y N 1.250 121.587 120.300 0.062 0.000 2.439 139 Y HA -0.082 4.468 4.550 0.001 0.000 0.292 139 Y C 2.076 178.002 175.900 0.044 0.000 1.130 139 Y CA 0.621 58.773 58.100 0.088 0.000 1.254 139 Y CB 0.204 38.815 38.460 0.251 0.000 1.000 139 Y HN 0.443 nan 8.280 nan 0.000 0.554 140 Q N 0.175 120.090 119.800 0.191 0.000 2.369 140 Q HA -0.085 4.256 4.340 0.001 0.000 0.206 140 Q C 0.220 176.241 176.000 0.035 0.000 0.963 140 Q CA 0.944 56.812 55.803 0.107 0.000 0.894 140 Q CB 0.058 28.851 28.738 0.092 0.000 0.965 140 Q HN 0.482 nan 8.270 nan 0.000 0.475 141 E N 0.547 120.746 120.200 -0.001 0.000 3.105 141 E HA 0.287 4.638 4.350 0.001 0.000 0.219 141 E C -0.317 176.220 176.600 -0.105 0.000 1.064 141 E CA -0.219 56.155 56.400 -0.043 0.000 1.342 141 E CB 0.229 29.909 29.700 -0.035 0.000 1.295 141 E HN 0.261 nan 8.360 nan 0.000 0.438 142 I N 1.163 121.640 120.570 -0.154 0.000 2.315 142 I HA 0.093 4.264 4.170 0.001 0.000 0.291 142 I C 0.395 176.366 176.117 -0.244 0.000 1.006 142 I CA -0.636 60.475 61.300 -0.314 0.000 1.265 142 I CB 0.930 38.605 38.000 -0.540 0.000 1.387 142 I HN -0.135 nan 8.210 nan 0.000 0.475 143 D N 6.124 126.402 120.400 -0.203 0.000 2.558 143 D HA 0.220 4.860 4.640 0.001 0.000 0.221 143 D C -0.784 175.447 176.300 -0.116 0.000 1.143 143 D CA 0.311 54.236 54.000 -0.124 0.000 1.010 143 D CB 0.146 40.901 40.800 -0.075 0.000 1.068 143 D HN 0.455 nan 8.370 nan 0.000 0.511 144 D N 0.804 121.119 120.400 -0.142 0.000 2.755 144 D HA 0.140 4.781 4.640 0.001 0.000 0.277 144 D C -1.378 174.832 176.300 -0.150 0.000 1.261 144 D CA -0.594 53.338 54.000 -0.113 0.000 0.759 144 D CB 1.378 42.154 40.800 -0.040 0.000 1.279 144 D HN -0.053 nan 8.370 nan 0.000 0.420 145 V N 2.042 121.844 119.914 -0.186 0.000 2.461 145 V HA 0.391 4.511 4.120 0.001 0.000 0.275 145 V C 0.183 176.047 176.094 -0.383 0.000 1.047 145 V CA -0.315 61.848 62.300 -0.228 0.000 0.955 145 V CB 0.787 32.456 31.823 -0.258 0.000 0.988 145 V HN 0.341 nan 8.190 nan 0.000 0.471 146 L N 5.988 127.037 121.223 -0.290 0.000 2.309 146 L HA 0.523 4.863 4.340 0.001 0.000 0.282 146 L C 0.133 176.873 176.870 -0.216 0.000 1.036 146 L CA -0.344 54.275 54.840 -0.369 0.000 0.806 146 L CB 1.348 43.268 42.059 -0.231 0.000 1.220 146 L HN 0.818 nan 8.230 nan 0.000 0.429 147 F N 0.035 119.937 119.950 -0.080 0.000 2.960 147 F HA 0.534 5.061 4.527 0.001 0.000 0.345 147 F C -0.277 175.523 175.800 -0.000 0.000 1.147 147 F CA -1.006 56.988 58.000 -0.009 0.000 1.099 147 F CB -0.262 38.753 39.000 0.025 0.000 1.219 147 F HN 0.302 nan 8.300 nan 0.000 0.525 148 K N 0.178 120.724 120.400 0.245 0.000 2.660 148 K HA 0.554 4.875 4.320 0.001 0.000 0.285 148 K C -2.392 174.119 176.600 -0.148 0.000 0.997 148 K CA -0.387 56.014 56.287 0.190 0.000 0.861 148 K CB 1.932 34.613 32.500 0.302 0.000 1.469 148 K HN -0.049 nan 8.250 nan 0.000 0.395 149 F N 0.141 120.198 119.950 0.178 0.000 2.599 149 F HA 0.519 5.047 4.527 0.001 0.000 0.311 149 F C -0.428 175.485 175.800 0.188 0.000 1.076 149 F CA -0.535 57.556 58.000 0.153 0.000 0.937 149 F CB 2.688 41.719 39.000 0.052 0.000 1.282 149 F HN 0.277 nan 8.300 nan 0.000 0.460 150 S N 2.350 118.300 115.700 0.417 0.000 2.547 150 S HA 0.847 5.317 4.470 0.001 0.000 0.281 150 S C -1.414 173.468 174.600 0.470 0.000 1.118 150 S CA -0.572 57.864 58.200 0.394 0.000 0.947 150 S CB 1.863 65.294 63.200 0.384 0.000 1.053 150 S HN 0.338 nan 8.310 nan 0.000 0.482 151 L N 2.436 123.916 121.223 0.429 0.000 2.309 151 L HA 0.717 5.058 4.340 0.001 0.000 0.261 151 L C -0.332 176.754 176.870 0.361 0.000 1.021 151 L CA -0.618 54.479 54.840 0.430 0.000 0.823 151 L CB 1.485 43.709 42.059 0.275 0.000 1.366 151 L HN 0.685 nan 8.230 nan 0.000 0.423 152 N N 0.656 119.537 118.700 0.302 0.000 2.454 152 N HA 0.781 5.522 4.740 0.001 0.000 0.291 152 N C -1.929 173.577 175.510 -0.007 0.000 1.079 152 N CA -0.432 52.598 53.050 -0.033 0.000 0.893 152 N CB 1.244 39.585 38.487 -0.244 0.000 1.512 152 N HN 0.474 nan 8.380 nan 0.000 0.497 153 L N 0.882 122.048 121.223 -0.094 0.000 2.720 153 L HA 0.757 5.098 4.340 0.001 0.000 0.261 153 L C -2.790 174.036 176.870 -0.073 0.000 1.046 153 L CA -2.188 52.619 54.840 -0.055 0.000 0.886 153 L CB -0.201 41.857 42.059 -0.003 0.000 1.493 153 L HN 0.333 nan 8.230 nan 0.000 0.407 154 P HA 0.097 nan 4.420 nan 0.000 0.262 154 P C 0.090 177.420 177.300 0.050 0.000 1.182 154 P CA 0.168 63.274 63.100 0.010 0.000 0.761 154 P CB 0.491 32.207 31.700 0.027 0.000 0.795 155 D N 3.385 123.854 120.400 0.114 0.000 2.157 155 D HA -0.241 4.400 4.640 0.001 0.000 0.191 155 D C 1.697 178.048 176.300 0.085 0.000 1.004 155 D CA 1.488 55.566 54.000 0.130 0.000 0.854 155 D CB -0.057 40.860 40.800 0.195 0.000 0.936 155 D HN 0.603 nan 8.370 nan 0.000 0.446 156 E N 1.196 121.441 120.200 0.075 0.000 2.136 156 E HA -0.277 4.074 4.350 0.001 0.000 0.202 156 E C 1.829 178.455 176.600 0.042 0.000 1.019 156 E CA 1.281 57.712 56.400 0.053 0.000 0.819 156 E CB -0.767 28.960 29.700 0.046 0.000 0.739 156 E HN 0.479 nan 8.360 nan 0.000 0.458 157 Q N 0.386 120.210 119.800 0.040 0.000 2.230 157 Q HA 0.038 4.378 4.340 0.001 0.000 0.202 157 Q C 2.560 178.581 176.000 0.035 0.000 0.963 157 Q CA 0.825 56.647 55.803 0.031 0.000 0.866 157 Q CB -0.152 28.600 28.738 0.025 0.000 0.931 157 Q HN 0.359 nan 8.270 nan 0.000 0.452 158 I N 1.229 121.826 120.570 0.045 0.000 2.113 158 I HA -0.302 3.869 4.170 0.001 0.000 0.242 158 I C -0.773 175.371 176.117 0.045 0.000 1.057 158 I CA 1.527 62.858 61.300 0.052 0.000 1.314 158 I CB -1.483 36.559 38.000 0.069 0.000 1.022 158 I HN 0.150 nan 8.210 nan 0.000 0.408 159 P HA -0.194 nan 4.420 nan 0.000 0.217 159 P C 1.817 179.132 177.300 0.025 0.000 1.148 159 P CA 1.248 64.365 63.100 0.029 0.000 0.828 159 P CB 0.029 31.745 31.700 0.026 0.000 0.783 160 L N -0.384 120.855 121.223 0.026 0.000 2.007 160 L HA -0.083 4.257 4.340 0.001 0.000 0.205 160 L C 2.108 178.994 176.870 0.025 0.000 1.073 160 L CA 1.909 56.763 54.840 0.023 0.000 0.744 160 L CB -1.251 40.820 42.059 0.020 0.000 0.898 160 L HN -0.117 nan 8.230 nan 0.000 0.435 161 V N 0.675 120.605 119.914 0.027 0.000 2.324 161 V HA -0.340 3.780 4.120 0.001 0.000 0.250 161 V C 2.699 178.814 176.094 0.036 0.000 1.060 161 V CA 1.951 64.267 62.300 0.027 0.000 1.042 161 V CB -0.434 31.406 31.823 0.030 0.000 0.650 161 V HN 0.369 nan 8.190 nan 0.000 0.450 162 I N 0.234 120.830 120.570 0.043 0.000 2.179 162 I HA -0.249 3.921 4.170 0.001 0.000 0.242 162 I C 2.446 178.604 176.117 0.069 0.000 1.088 162 I CA 2.050 63.382 61.300 0.053 0.000 1.357 162 I CB -0.444 37.579 38.000 0.039 0.000 1.051 162 I HN 0.379 nan 8.210 nan 0.000 0.409 163 D N 1.084 121.515 120.400 0.052 0.000 2.117 163 D HA -0.228 4.412 4.640 0.001 0.000 0.197 163 D C 2.120 178.471 176.300 0.086 0.000 0.987 163 D CA 1.412 55.455 54.000 0.071 0.000 0.829 163 D CB 0.002 40.827 40.800 0.041 0.000 0.961 163 D HN 0.146 nan 8.370 nan 0.000 0.460 164 K N -0.172 120.258 120.400 0.050 0.000 2.002 164 K HA -0.107 4.214 4.320 0.001 0.000 0.209 164 K C 2.428 179.041 176.600 0.022 0.000 1.048 164 K CA 1.046 57.350 56.287 0.027 0.000 0.930 164 K CB -0.212 32.294 32.500 0.010 0.000 0.714 164 K HN 0.162 nan 8.250 nan 0.000 0.438 165 L N -0.132 121.108 121.223 0.029 0.000 2.046 165 L HA -0.200 4.140 4.340 0.001 0.000 0.208 165 L C 2.643 179.535 176.870 0.037 0.000 1.077 165 L CA 1.561 56.407 54.840 0.011 0.000 0.747 165 L CB -0.638 41.430 42.059 0.015 0.000 0.896 165 L HN 0.393 nan 8.230 nan 0.000 0.432 166 H N -0.335 118.730 119.070 -0.008 0.000 2.352 166 H HA -0.155 4.401 4.556 0.001 0.000 0.299 166 H C 2.018 177.342 175.328 -0.007 0.000 1.097 166 H CA 1.939 57.987 56.048 -0.000 0.000 1.311 166 H CB -0.008 29.759 29.762 0.009 0.000 1.377 166 H HN 0.026 nan 8.280 nan 0.000 0.504 167 V N 0.174 120.069 119.914 -0.032 0.000 2.323 167 V HA -0.149 3.971 4.120 0.001 0.000 0.244 167 V C 2.696 178.734 176.094 -0.094 0.000 1.041 167 V CA 1.558 63.809 62.300 -0.082 0.000 1.025 167 V CB -1.137 30.680 31.823 -0.010 0.000 0.656 167 V HN 0.651 nan 8.190 nan 0.000 0.451 168 A N -0.528 122.251 122.820 -0.068 0.000 1.969 168 A HA -0.015 4.306 4.320 0.001 0.000 0.218 168 A C 1.975 179.505 177.584 -0.090 0.000 1.169 168 A CA 1.393 53.385 52.037 -0.074 0.000 0.635 168 A CB -0.343 18.615 19.000 -0.069 0.000 0.810 168 A HN 0.534 nan 8.150 nan 0.000 0.445 169 L N -0.224 120.940 121.223 -0.100 0.000 2.728 169 L HA 0.123 4.464 4.340 0.001 0.000 0.238 169 L C 0.242 177.051 176.870 -0.103 0.000 1.143 169 L CA -0.389 54.393 54.840 -0.096 0.000 0.937 169 L CB -0.047 41.959 42.059 -0.088 0.000 1.225 169 L HN 0.299 nan 8.230 nan 0.000 0.507 170 D N 1.531 121.836 120.400 -0.159 0.000 2.586 170 D HA -0.006 4.635 4.640 0.001 0.000 0.234 170 D C 1.215 177.454 176.300 -0.101 0.000 1.132 170 D CA 1.784 55.667 54.000 -0.196 0.000 0.860 170 D CB 1.065 41.718 40.800 -0.245 0.000 1.159 170 D HN 0.396 nan 8.370 nan 0.000 0.490 171 G N 3.301 112.060 108.800 -0.068 0.000 2.258 171 G HA2 -0.273 3.688 3.960 0.001 0.000 0.233 171 G HA3 -0.273 3.688 3.960 0.001 0.000 0.233 171 G C 1.172 176.070 174.900 -0.004 0.000 1.006 171 G CA 0.403 45.486 45.100 -0.027 0.000 0.620 171 G HN 0.560 nan 8.290 nan 0.000 0.511 172 I N -0.278 120.288 120.570 -0.007 0.000 2.900 172 I HA 0.470 4.640 4.170 0.001 0.000 0.251 172 I C 1.233 177.377 176.117 0.045 0.000 1.102 172 I CA 0.762 62.073 61.300 0.018 0.000 1.457 172 I CB 0.111 38.113 38.000 0.002 0.000 1.285 172 I HN 0.138 nan 8.210 nan 0.000 0.459 173 M N 0.124 119.744 119.600 0.034 0.000 2.531 173 M HA 0.393 4.873 4.480 0.001 0.000 0.286 173 M C -1.336 175.007 176.300 0.071 0.000 1.232 173 M CA -0.550 54.793 55.300 0.073 0.000 0.877 173 M CB 3.357 36.014 32.600 0.095 0.000 1.726 173 M HN -0.149 nan 8.290 nan 0.000 0.463 174 K N 2.687 123.155 120.400 0.113 0.000 2.221 174 K HA 0.607 4.928 4.320 0.001 0.000 0.258 174 K C -2.602 174.089 176.600 0.150 0.000 0.944 174 K CA -1.611 54.769 56.287 0.155 0.000 0.823 174 K CB 1.999 34.602 32.500 0.171 0.000 1.113 174 K HN 0.266 nan 8.250 nan 0.000 0.431 175 P HA 0.237 nan 4.420 nan 0.000 0.282 175 P C -1.138 176.227 177.300 0.107 0.000 1.249 175 P CA -0.514 62.661 63.100 0.126 0.000 0.806 175 P CB 1.584 33.352 31.700 0.113 0.000 0.984 176 V N 1.215 121.195 119.914 0.110 0.000 2.969 176 V HA 0.378 4.499 4.120 0.001 0.000 0.304 176 V C -0.841 175.319 176.094 0.110 0.000 1.192 176 V CA -0.448 61.909 62.300 0.094 0.000 0.962 176 V CB 2.297 34.177 31.823 0.096 0.000 1.045 176 V HN 0.712 nan 8.190 nan 0.000 0.428 177 T N 2.921 117.535 114.554 0.100 0.000 2.856 177 T HA 0.459 4.809 4.350 0.001 0.000 0.292 177 T C 0.778 175.555 174.700 0.128 0.000 0.980 177 T CA 0.365 62.541 62.100 0.126 0.000 1.091 177 T CB 1.099 70.036 68.868 0.115 0.000 0.936 177 T HN 1.393 nan 8.240 nan 0.000 0.503 178 S N 2.477 118.273 115.700 0.160 0.000 2.749 178 S HA 0.618 5.089 4.470 0.001 0.000 0.246 178 S C 0.740 175.436 174.600 0.159 0.000 1.023 178 S CA 0.062 58.338 58.200 0.126 0.000 1.012 178 S CB -0.072 63.175 63.200 0.078 0.000 0.942 178 S HN 1.393 nan 8.310 nan 0.000 0.531 179 G N 1.213 110.148 108.800 0.225 0.000 2.369 179 G HA2 0.183 4.144 3.960 0.001 0.000 0.295 179 G HA3 0.183 4.144 3.960 0.001 0.000 0.295 179 G C -0.891 174.243 174.900 0.390 0.000 1.298 179 G CA -1.053 44.217 45.100 0.283 0.000 0.940 179 G HN 0.447 nan 8.290 nan 0.000 0.536 180 F N 2.176 122.245 119.950 0.198 0.000 2.332 180 F HA 0.248 4.775 4.527 0.001 0.000 0.390 180 F C 1.715 177.550 175.800 0.058 0.000 1.004 180 F CA 1.658 59.737 58.000 0.132 0.000 0.990 180 F CB -0.123 38.952 39.000 0.125 0.000 0.867 180 F HN 2.057 nan 8.300 nan 0.000 0.519 181 G N 4.252 113.133 108.800 0.135 0.000 2.168 181 G HA2 -0.359 3.602 3.960 0.001 0.000 0.263 181 G HA3 -0.359 3.602 3.960 0.001 0.000 0.263 181 G C -0.200 174.552 174.900 -0.248 0.000 0.977 181 G CA 0.044 45.035 45.100 -0.182 0.000 0.659 181 G HN 0.571 nan 8.290 nan 0.000 0.533 182 F N 0.237 120.210 119.950 0.038 0.000 2.422 182 F HA 0.745 5.273 4.527 0.001 0.000 0.333 182 F C 0.770 176.616 175.800 0.077 0.000 1.095 182 F CA -1.013 57.011 58.000 0.041 0.000 1.038 182 F CB 1.383 40.379 39.000 -0.006 0.000 1.156 182 F HN -0.066 nan 8.300 nan 0.000 0.483 183 I N 3.177 123.933 120.570 0.310 0.000 2.478 183 I HA 0.264 4.435 4.170 0.001 0.000 0.287 183 I C -1.277 174.984 176.117 0.241 0.000 1.042 183 I CA -0.745 60.689 61.300 0.223 0.000 1.067 183 I CB 1.907 40.006 38.000 0.164 0.000 1.233 183 I HN 0.419 nan 8.210 nan 0.000 0.431 184 D N 6.826 127.349 120.400 0.205 0.000 2.185 184 D HA 0.543 5.183 4.640 0.001 0.000 0.247 184 D C -0.477 175.940 176.300 0.196 0.000 1.027 184 D CA -0.252 53.876 54.000 0.214 0.000 0.861 184 D CB 2.724 43.635 40.800 0.184 0.000 1.202 184 D HN 0.282 nan 8.370 nan 0.000 0.453 185 L N 2.976 124.339 121.223 0.233 0.000 2.276 185 L HA 0.504 4.845 4.340 0.001 0.000 0.286 185 L C 0.173 177.190 176.870 0.244 0.000 1.024 185 L CA -0.724 54.245 54.840 0.216 0.000 0.826 185 L CB 0.626 42.808 42.059 0.206 0.000 1.211 185 L HN 0.261 nan 8.230 nan 0.000 0.422 186 I N 0.278 120.962 120.570 0.190 0.000 2.846 186 I HA 0.545 4.715 4.170 0.001 0.000 0.307 186 I C -0.164 176.046 176.117 0.155 0.000 1.053 186 I CA -1.016 60.390 61.300 0.176 0.000 1.050 186 I CB 2.170 40.258 38.000 0.145 0.000 1.239 186 I HN 0.331 nan 8.210 nan 0.000 0.439 187 I N 3.754 124.412 120.570 0.146 0.000 2.598 187 I HA 0.181 4.352 4.170 0.001 0.000 0.284 187 I C -2.029 174.141 176.117 0.088 0.000 1.140 187 I CA -1.347 60.027 61.300 0.122 0.000 1.420 187 I CB 0.126 38.203 38.000 0.128 0.000 1.387 187 I HN 0.343 nan 8.210 nan 0.000 0.553 188 P HA -0.078 nan 4.420 nan 0.000 0.259 188 P C 0.857 178.173 177.300 0.028 0.000 1.163 188 P CA 1.020 64.162 63.100 0.071 0.000 0.760 188 P CB 0.415 32.153 31.700 0.063 0.000 0.762 189 G N 2.945 111.757 108.800 0.019 0.000 2.267 189 G HA2 -0.286 3.675 3.960 0.001 0.000 0.257 189 G HA3 -0.286 3.675 3.960 0.001 0.000 0.257 189 G C 0.352 175.006 174.900 -0.411 0.000 0.998 189 G CA -0.257 44.755 45.100 -0.147 0.000 0.620 189 G HN 0.529 nan 8.290 nan 0.000 0.529 190 L N 2.850 123.965 121.223 -0.181 0.000 2.583 190 L HA 0.351 4.691 4.340 0.001 0.000 0.239 190 L C 1.228 178.037 176.870 -0.102 0.000 1.347 190 L CA -0.461 54.290 54.840 -0.147 0.000 1.246 190 L CB -0.725 41.343 42.059 0.015 0.000 1.496 190 L HN 0.585 nan 8.230 nan 0.000 0.413 191 H N -2.674 116.407 119.070 0.018 0.000 2.585 191 H HA 0.364 4.920 4.556 0.001 0.000 0.338 191 H C 0.742 176.070 175.328 -0.002 0.000 1.295 191 H CA -1.106 54.952 56.048 0.016 0.000 1.356 191 H CB 0.566 30.339 29.762 0.018 0.000 1.736 191 H HN -0.113 nan 8.280 nan 0.000 0.629 192 K N -0.262 120.276 120.400 0.230 0.000 2.103 192 K HA -0.138 4.183 4.320 0.001 0.000 0.207 192 K C 2.173 178.858 176.600 0.142 0.000 1.048 192 K CA 1.427 57.788 56.287 0.123 0.000 0.930 192 K CB -0.285 32.254 32.500 0.065 0.000 0.716 192 K HN 0.635 nan 8.250 nan 0.000 0.444 193 A N 2.105 125.088 122.820 0.271 0.000 1.902 193 A HA -0.224 4.097 4.320 0.001 0.000 0.217 193 A C 2.034 179.711 177.584 0.155 0.000 1.181 193 A CA 1.626 53.775 52.037 0.187 0.000 0.623 193 A CB -0.655 18.414 19.000 0.116 0.000 0.818 193 A HN 0.346 nan 8.150 nan 0.000 0.443 194 N N 0.270 119.065 118.700 0.159 0.000 2.104 194 N HA -0.143 4.598 4.740 0.001 0.000 0.190 194 N C 1.902 177.328 175.510 -0.141 0.000 1.024 194 N CA 1.831 54.801 53.050 -0.133 0.000 0.853 194 N CB -0.477 37.754 38.487 -0.427 0.000 1.008 194 N HN 0.374 nan 8.380 nan 0.000 0.424 195 G N 1.277 110.024 108.800 -0.088 0.000 2.402 195 G HA2 -0.121 3.840 3.960 0.001 0.000 0.216 195 G HA3 -0.121 3.840 3.960 0.001 0.000 0.216 195 G C 1.820 176.649 174.900 -0.119 0.000 1.162 195 G CA 0.459 45.500 45.100 -0.099 0.000 0.777 195 G HN 0.332 nan 8.290 nan 0.000 0.539 196 I N 0.989 121.514 120.570 -0.076 0.000 2.226 196 I HA -0.162 4.008 4.170 0.001 0.000 0.245 196 I C 2.955 178.991 176.117 -0.135 0.000 1.100 196 I CA 1.004 62.249 61.300 -0.092 0.000 1.374 196 I CB -0.199 37.786 38.000 -0.026 0.000 1.057 196 I HN 0.081 nan 8.210 nan 0.000 0.413 197 S N 0.421 116.058 115.700 -0.106 0.000 2.400 197 S HA -0.160 4.310 4.470 0.001 0.000 0.232 197 S C 2.030 176.515 174.600 -0.191 0.000 1.025 197 S CA 1.190 59.319 58.200 -0.118 0.000 0.993 197 S CB -0.258 62.891 63.200 -0.086 0.000 0.808 197 S HN 0.379 nan 8.310 nan 0.000 0.478 198 R N 0.613 120.971 120.500 -0.237 0.000 2.081 198 R HA 0.012 4.352 4.340 0.001 0.000 0.235 198 R C 2.155 178.230 176.300 -0.375 0.000 1.131 198 R CA 1.096 57.025 56.100 -0.285 0.000 0.960 198 R CB -0.459 29.660 30.300 -0.302 0.000 0.856 198 R HN 0.371 nan 8.270 nan 0.000 0.436 199 L N 0.446 121.376 121.223 -0.488 0.000 2.072 199 L HA -0.139 4.202 4.340 0.001 0.000 0.205 199 L C 2.339 178.615 176.870 -0.990 0.000 1.079 199 L CA 1.018 55.277 54.840 -0.969 0.000 0.752 199 L CB -0.407 40.979 42.059 -1.122 0.000 0.906 199 L HN 0.183 nan 8.230 nan 0.000 0.436 200 L N -0.050 120.907 121.223 -0.443 0.000 2.083 200 L HA -0.242 4.099 4.340 0.001 0.000 0.209 200 L C 2.706 179.517 176.870 -0.098 0.000 1.083 200 L CA 1.338 56.102 54.840 -0.127 0.000 0.752 200 L CB -0.525 41.518 42.059 -0.026 0.000 0.899 200 L HN 0.286 nan 8.230 nan 0.000 0.433 201 K N 0.460 120.760 120.400 -0.167 0.000 2.026 201 K HA -0.172 4.149 4.320 0.001 0.000 0.208 201 K C 2.291 178.831 176.600 -0.100 0.000 1.048 201 K CA 1.311 57.530 56.287 -0.113 0.000 0.929 201 K CB 0.034 32.453 32.500 -0.135 0.000 0.713 201 K HN 0.219 nan 8.250 nan 0.000 0.439 202 R N -0.759 119.615 120.500 -0.210 0.000 2.148 202 R HA -0.114 4.227 4.340 0.001 0.000 0.227 202 R C 1.493 177.837 176.300 0.074 0.000 1.103 202 R CA 1.112 57.129 56.100 -0.139 0.000 0.983 202 R CB -0.056 30.082 30.300 -0.269 0.000 0.874 202 R HN 0.386 nan 8.270 nan 0.000 0.451 203 W N 0.772 122.071 121.300 -0.002 0.000 3.278 203 W HA 0.139 4.800 4.660 0.001 0.000 0.308 203 W C -0.203 176.316 176.519 0.000 0.000 1.253 203 W CA -0.756 56.590 57.345 0.002 0.000 1.759 203 W CB -0.232 29.234 29.460 0.010 0.000 1.093 203 W HN 0.089 nan 8.180 nan 0.000 0.648 204 D N 0.775 121.281 120.400 0.177 0.000 2.723 204 D HA -0.188 4.453 4.640 0.001 0.000 0.236 204 D C -0.073 176.297 176.300 0.118 0.000 1.138 204 D CA 0.955 55.019 54.000 0.107 0.000 0.676 204 D CB -1.517 39.334 40.800 0.085 0.000 1.069 204 D HN 0.184 nan 8.370 nan 0.000 0.430 205 L N -0.520 120.791 121.223 0.146 0.000 2.286 205 L HA 0.595 4.936 4.340 0.001 0.000 0.265 205 L C 0.906 177.836 176.870 0.099 0.000 1.012 205 L CA -0.663 54.261 54.840 0.140 0.000 0.818 205 L CB 1.895 44.082 42.059 0.214 0.000 1.337 205 L HN 0.101 nan 8.230 nan 0.000 0.438 206 S N -1.254 114.502 115.700 0.093 0.000 2.709 206 S HA 0.545 5.016 4.470 0.001 0.000 0.302 206 S C -2.442 172.208 174.600 0.082 0.000 1.127 206 S CA -1.310 56.931 58.200 0.068 0.000 0.905 206 S CB 1.926 65.157 63.200 0.052 0.000 1.151 206 S HN 0.305 nan 8.310 nan 0.000 0.510 207 P HA -0.079 nan 4.420 nan 0.000 0.219 207 P C 1.282 178.636 177.300 0.090 0.000 1.146 207 P CA 1.098 64.240 63.100 0.069 0.000 0.808 207 P CB 0.024 31.745 31.700 0.035 0.000 0.779 208 Q N -0.926 118.920 119.800 0.077 0.000 2.297 208 Q HA -0.087 4.253 4.340 0.001 0.000 0.208 208 Q C 1.065 177.189 176.000 0.208 0.000 0.981 208 Q CA 1.082 56.938 55.803 0.089 0.000 0.876 208 Q CB -0.818 27.960 28.738 0.067 0.000 0.921 208 Q HN 0.459 nan 8.270 nan 0.000 0.446 209 N N -0.104 118.714 118.700 0.197 0.000 2.270 209 N HA 0.060 4.801 4.740 0.001 0.000 0.198 209 N C -0.368 175.286 175.510 0.241 0.000 1.117 209 N CA 0.081 53.263 53.050 0.219 0.000 0.845 209 N CB 1.293 39.867 38.487 0.146 0.000 0.980 209 N HN -0.032 nan 8.380 nan 0.000 0.486 210 V N 1.334 121.416 119.914 0.279 0.000 2.483 210 V HA 0.347 4.468 4.120 0.001 0.000 0.295 210 V C 0.219 176.545 176.094 0.388 0.000 1.035 210 V CA -0.761 61.697 62.300 0.264 0.000 0.896 210 V CB 2.506 34.442 31.823 0.188 0.000 0.986 210 V HN -0.239 nan 8.190 nan 0.000 0.447 211 V N 3.928 124.030 119.914 0.312 0.000 2.370 211 V HA 0.823 4.943 4.120 0.001 0.000 0.283 211 V C 0.268 176.526 176.094 0.273 0.000 1.023 211 V CA -0.234 62.295 62.300 0.383 0.000 0.857 211 V CB 1.512 33.481 31.823 0.244 0.000 0.985 211 V HN 1.041 nan 8.190 nan 0.000 0.443 212 A N 6.610 129.631 122.820 0.335 0.000 2.386 212 A HA 0.942 5.262 4.320 0.001 0.000 0.311 212 A C -0.999 176.753 177.584 0.280 0.000 1.068 212 A CA -0.555 51.614 52.037 0.220 0.000 0.743 212 A CB 1.240 20.337 19.000 0.162 0.000 1.258 212 A HN 0.737 nan 8.150 nan 0.000 0.429 213 I N 1.666 122.344 120.570 0.180 0.000 2.499 213 I HA 0.679 4.850 4.170 0.001 0.000 0.288 213 I C 0.447 176.644 176.117 0.134 0.000 1.048 213 I CA -0.406 61.011 61.300 0.195 0.000 1.062 213 I CB 2.317 40.404 38.000 0.145 0.000 1.238 213 I HN 0.816 nan 8.210 nan 0.000 0.426 214 G N 3.428 112.314 108.800 0.143 0.000 2.687 214 G HA2 0.474 4.435 3.960 0.001 0.000 0.291 214 G HA3 0.474 4.435 3.960 0.001 0.000 0.291 214 G C -0.740 174.221 174.900 0.102 0.000 1.420 214 G CA -0.267 44.894 45.100 0.101 0.000 0.796 214 G HN 0.639 nan 8.290 nan 0.000 0.485 215 D N -2.127 118.324 120.400 0.084 0.000 2.401 215 D HA 0.181 4.822 4.640 0.001 0.000 0.269 215 D C 0.501 176.846 176.300 0.075 0.000 1.117 215 D CA 0.331 54.380 54.000 0.083 0.000 0.829 215 D CB 0.885 41.737 40.800 0.086 0.000 1.350 215 D HN 0.270 nan 8.370 nan 0.000 0.529 216 S N -0.778 114.964 115.700 0.072 0.000 2.811 216 S HA 0.559 5.030 4.470 0.001 0.000 0.311 216 S C 1.139 175.775 174.600 0.059 0.000 1.152 216 S CA -0.273 57.971 58.200 0.073 0.000 0.864 216 S CB 1.469 64.726 63.200 0.094 0.000 1.226 216 S HN 0.146 nan 8.310 nan 0.000 0.541 217 G N 2.382 111.218 108.800 0.062 0.000 2.505 217 G HA2 -0.278 3.683 3.960 0.001 0.000 0.220 217 G HA3 -0.278 3.683 3.960 0.001 0.000 0.220 217 G C 0.998 175.924 174.900 0.043 0.000 1.145 217 G CA 1.324 46.453 45.100 0.048 0.000 0.761 217 G HN 0.774 nan 8.290 nan 0.000 0.571 218 N N 0.678 119.412 118.700 0.057 0.000 2.575 218 N HA -0.014 4.727 4.740 0.001 0.000 0.192 218 N C 0.405 175.939 175.510 0.040 0.000 1.200 218 N CA 0.954 54.038 53.050 0.056 0.000 0.897 218 N CB -0.003 38.525 38.487 0.068 0.000 0.990 218 N HN 0.226 nan 8.380 nan 0.000 0.449 219 D N -0.033 120.386 120.400 0.031 0.000 2.407 219 D HA 0.215 4.855 4.640 0.001 0.000 0.208 219 D C 1.601 177.902 176.300 0.000 0.000 1.083 219 D CA 0.095 54.109 54.000 0.023 0.000 0.844 219 D CB 0.487 41.311 40.800 0.040 0.000 0.967 219 D HN 0.286 nan 8.370 nan 0.000 0.506 220 A N 1.600 124.412 122.820 -0.014 0.000 1.873 220 A HA -0.268 4.053 4.320 0.001 0.000 0.218 220 A C 2.050 179.584 177.584 -0.084 0.000 1.193 220 A CA 1.690 53.703 52.037 -0.039 0.000 0.629 220 A CB -0.407 18.569 19.000 -0.040 0.000 0.826 220 A HN 0.065 nan 8.150 nan 0.000 0.447 221 E N -0.791 119.312 120.200 -0.162 0.000 2.077 221 E HA -0.182 4.168 4.350 0.001 0.000 0.193 221 E C 2.040 178.553 176.600 -0.145 0.000 0.989 221 E CA 1.460 57.699 56.400 -0.269 0.000 0.800 221 E CB -0.426 28.832 29.700 -0.737 0.000 0.746 221 E HN 0.752 nan 8.360 nan 0.000 0.452 222 M N 0.132 119.685 119.600 -0.077 0.000 2.080 222 M HA -0.169 4.312 4.480 0.001 0.000 0.260 222 M C 1.716 178.023 176.300 0.011 0.000 1.068 222 M CA 1.588 56.882 55.300 -0.010 0.000 1.109 222 M CB -0.018 32.592 32.600 0.016 0.000 1.342 222 M HN 0.126 nan 8.290 nan 0.000 0.405 223 L N -0.018 121.211 121.223 0.010 0.000 2.217 223 L HA -0.150 4.191 4.340 0.001 0.000 0.211 223 L C 2.568 179.435 176.870 -0.004 0.000 1.107 223 L CA 1.110 55.966 54.840 0.028 0.000 0.783 223 L CB -0.624 41.454 42.059 0.032 0.000 0.919 223 L HN 0.397 nan 8.230 nan 0.000 0.442 224 K N 0.245 120.626 120.400 -0.031 0.000 2.116 224 K HA -0.157 4.163 4.320 0.001 0.000 0.203 224 K C 2.250 178.828 176.600 -0.037 0.000 1.052 224 K CA 0.932 57.191 56.287 -0.046 0.000 0.952 224 K CB 0.035 32.499 32.500 -0.060 0.000 0.729 224 K HN 0.153 nan 8.250 nan 0.000 0.446 225 M N 1.003 120.587 119.600 -0.025 0.000 2.132 225 M HA 0.012 4.493 4.480 0.001 0.000 0.263 225 M C 0.332 176.638 176.300 0.010 0.000 1.065 225 M CA 1.019 56.314 55.300 -0.009 0.000 1.122 225 M CB -0.277 32.324 32.600 0.001 0.000 1.365 225 M HN 0.070 nan 8.290 nan 0.000 0.411 226 A N 1.044 123.887 122.820 0.037 0.000 2.477 226 A HA 0.103 4.424 4.320 0.001 0.000 0.246 226 A C 0.932 178.539 177.584 0.038 0.000 1.078 226 A CA -0.136 51.949 52.037 0.081 0.000 0.770 226 A CB 0.288 19.377 19.000 0.148 0.000 1.011 226 A HN 0.608 nan 8.150 nan 0.000 0.494 227 R N 1.677 122.185 120.500 0.014 0.000 2.081 227 R HA -0.104 4.237 4.340 0.001 0.000 0.235 227 R C -0.484 175.649 176.300 -0.279 0.000 1.131 227 R CA 1.701 57.683 56.100 -0.198 0.000 0.960 227 R CB -0.464 29.640 30.300 -0.328 0.000 0.856 227 R HN 0.706 nan 8.270 nan 0.000 0.436 228 Y N 1.463 121.893 120.300 0.217 0.000 2.931 228 Y HA 0.343 4.893 4.550 0.001 0.000 0.330 228 Y C -0.307 175.816 175.900 0.371 0.000 1.115 228 Y CA -0.793 57.506 58.100 0.332 0.000 1.283 228 Y CB 0.594 39.374 38.460 0.535 0.000 1.215 228 Y HN 0.029 nan 8.280 nan 0.000 0.534 229 S N 1.550 117.378 115.700 0.213 0.000 2.499 229 S HA 0.710 5.181 4.470 0.001 0.000 0.279 229 S C -0.925 173.695 174.600 0.033 0.000 1.219 229 S CA -0.602 57.710 58.200 0.186 0.000 1.062 229 S CB 0.638 63.863 63.200 0.042 0.000 0.978 229 S HN 0.281 nan 8.310 nan 0.000 0.489 230 F N 0.990 121.064 119.950 0.208 0.000 2.518 230 F HA 0.662 5.190 4.527 0.001 0.000 0.323 230 F C 0.346 176.226 175.800 0.134 0.000 1.129 230 F CA -0.911 57.210 58.000 0.201 0.000 0.920 230 F CB 1.909 41.035 39.000 0.210 0.000 1.160 230 F HN 0.856 nan 8.300 nan 0.000 0.440 231 A N 5.162 128.130 122.820 0.246 0.000 2.276 231 A HA 0.696 5.016 4.320 0.001 0.000 0.316 231 A C 0.030 177.722 177.584 0.180 0.000 1.229 231 A CA -0.759 51.378 52.037 0.167 0.000 0.851 231 A CB 0.382 19.439 19.000 0.095 0.000 1.165 231 A HN 0.666 nan 8.150 nan 0.000 0.513 232 M N 2.002 121.695 119.600 0.156 0.000 2.240 232 M HA 0.049 4.529 4.480 0.001 0.000 0.317 232 M C 1.673 178.040 176.300 0.112 0.000 1.087 232 M CA 0.592 55.975 55.300 0.138 0.000 1.176 232 M CB -0.089 32.580 32.600 0.115 0.000 1.439 232 M HN 0.865 nan 8.290 nan 0.000 0.452 233 G N 1.774 110.635 108.800 0.103 0.000 2.448 233 G HA2 -0.212 3.749 3.960 0.001 0.000 0.219 233 G HA3 -0.212 3.749 3.960 0.001 0.000 0.219 233 G C 0.935 175.872 174.900 0.062 0.000 1.127 233 G CA 0.662 45.809 45.100 0.078 0.000 0.766 233 G HN 0.858 nan 8.290 nan 0.000 0.552 234 N N 0.917 119.658 118.700 0.069 0.000 2.336 234 N HA 0.260 5.001 4.740 0.001 0.000 0.189 234 N C 0.943 176.485 175.510 0.053 0.000 1.113 234 N CA 0.417 53.500 53.050 0.055 0.000 0.858 234 N CB 0.152 38.676 38.487 0.061 0.000 0.970 234 N HN 0.239 nan 8.380 nan 0.000 0.471 235 A N 0.962 123.820 122.820 0.062 0.000 2.448 235 A HA 0.513 4.833 4.320 0.001 0.000 0.239 235 A C 0.715 178.327 177.584 0.046 0.000 1.080 235 A CA -0.112 51.962 52.037 0.061 0.000 0.779 235 A CB 0.025 19.067 19.000 0.070 0.000 1.026 235 A HN 0.447 nan 8.150 nan 0.000 0.499 236 A N 0.467 123.315 122.820 0.047 0.000 2.466 236 A HA 0.324 4.644 4.320 0.001 0.000 0.238 236 A C 1.175 178.776 177.584 0.028 0.000 1.074 236 A CA 0.009 52.068 52.037 0.037 0.000 0.774 236 A CB 0.055 19.081 19.000 0.043 0.000 1.015 236 A HN 0.882 nan 8.150 nan 0.000 0.498 237 E N 1.491 121.703 120.200 0.020 0.000 2.085 237 E HA -0.217 4.134 4.350 0.001 0.000 0.194 237 E C 1.819 178.424 176.600 0.009 0.000 0.994 237 E CA 1.694 58.102 56.400 0.013 0.000 0.801 237 E CB -0.327 29.378 29.700 0.008 0.000 0.743 237 E HN 0.889 nan 8.360 nan 0.000 0.453 238 N N 0.834 119.540 118.700 0.009 0.000 2.289 238 N HA -0.154 4.586 4.740 0.001 0.000 0.184 238 N C 1.702 177.213 175.510 0.001 0.000 1.016 238 N CA 0.837 53.888 53.050 0.002 0.000 0.872 238 N CB -0.229 38.259 38.487 0.001 0.000 0.973 238 N HN 0.130 nan 8.380 nan 0.000 0.433 239 I N 1.422 121.999 120.570 0.013 0.000 2.353 239 I HA -0.091 4.080 4.170 0.001 0.000 0.248 239 I C 2.175 178.301 176.117 0.014 0.000 1.119 239 I CA 0.864 62.174 61.300 0.018 0.000 1.417 239 I CB -0.708 37.314 38.000 0.036 0.000 1.078 239 I HN 0.166 nan 8.210 nan 0.000 0.421 240 K N 0.508 120.917 120.400 0.016 0.000 2.147 240 K HA -0.169 4.152 4.320 0.001 0.000 0.205 240 K C 2.038 178.629 176.600 -0.015 0.000 1.049 240 K CA 1.097 57.390 56.287 0.011 0.000 0.936 240 K CB -0.087 32.422 32.500 0.016 0.000 0.722 240 K HN 0.449 nan 8.250 nan 0.000 0.446 241 Q N 0.331 120.120 119.800 -0.018 0.000 2.172 241 Q HA -0.039 4.302 4.340 0.001 0.000 0.200 241 Q C 2.044 178.015 176.000 -0.048 0.000 0.964 241 Q CA 0.912 56.696 55.803 -0.033 0.000 0.855 241 Q CB 0.051 28.774 28.738 -0.026 0.000 0.918 241 Q HN 0.343 nan 8.270 nan 0.000 0.444 242 I N 0.674 121.220 120.570 -0.040 0.000 2.277 242 I HA -0.077 4.094 4.170 0.001 0.000 0.243 242 I C 1.056 177.131 176.117 -0.070 0.000 1.094 242 I CA -0.120 61.151 61.300 -0.049 0.000 1.393 242 I CB -0.196 37.783 38.000 -0.034 0.000 1.078 242 I HN 0.022 nan 8.210 nan 0.000 0.417 243 A N 0.752 123.538 122.820 -0.057 0.000 2.462 243 A HA 0.048 4.369 4.320 0.001 0.000 0.243 243 A C 1.282 178.752 177.584 -0.189 0.000 1.076 243 A CA -0.111 51.875 52.037 -0.084 0.000 0.773 243 A CB 0.434 19.426 19.000 -0.014 0.000 1.010 243 A HN 0.269 nan 8.150 nan 0.000 0.493 244 R N 1.297 121.597 120.500 -0.332 0.000 2.090 244 R HA 0.019 4.360 4.340 0.001 0.000 0.228 244 R C -0.413 175.419 176.300 -0.780 0.000 1.110 244 R CA 1.549 57.280 56.100 -0.615 0.000 0.973 244 R CB -0.405 29.350 30.300 -0.909 0.000 0.869 244 R HN 0.754 nan 8.270 nan 0.000 0.440 245 Y N -1.650 118.432 120.300 -0.364 0.000 2.686 245 Y HA 0.743 5.294 4.550 0.001 0.000 0.330 245 Y C -0.008 175.804 175.900 -0.146 0.000 1.082 245 Y CA -1.080 56.811 58.100 -0.350 0.000 1.158 245 Y CB 1.472 39.460 38.460 -0.786 0.000 1.333 245 Y HN 0.019 nan 8.280 nan 0.000 0.519 246 A N -0.052 122.904 122.820 0.227 0.000 2.435 246 A HA 0.855 5.175 4.320 0.001 0.000 0.296 246 A C -0.773 177.038 177.584 0.377 0.000 1.147 246 A CA -0.471 51.715 52.037 0.248 0.000 0.775 246 A CB 1.919 21.014 19.000 0.158 0.000 1.340 246 A HN 0.638 nan 8.150 nan 0.000 0.427 247 T N -1.074 113.658 114.554 0.297 0.000 2.762 247 T HA 0.437 4.787 4.350 0.001 0.000 0.301 247 T C -1.253 173.544 174.700 0.162 0.000 1.299 247 T CA -0.461 61.791 62.100 0.253 0.000 1.005 247 T CB 1.392 70.412 68.868 0.253 0.000 1.377 247 T HN 0.709 nan 8.240 nan 0.000 0.504 248 D N 1.028 121.504 120.400 0.127 0.000 2.369 248 D HA 0.213 4.853 4.640 0.001 0.000 0.241 248 D C -0.011 176.355 176.300 0.110 0.000 1.271 248 D CA 0.190 54.249 54.000 0.098 0.000 0.942 248 D CB 0.614 41.471 40.800 0.095 0.000 1.129 248 D HN 0.714 nan 8.370 nan 0.000 0.476 249 D N -0.996 119.471 120.400 0.112 0.000 2.384 249 D HA -0.015 4.625 4.640 0.001 0.000 0.244 249 D C 1.246 177.627 176.300 0.134 0.000 1.251 249 D CA -0.450 53.626 54.000 0.126 0.000 0.961 249 D CB 0.290 41.169 40.800 0.132 0.000 1.116 249 D HN 0.310 nan 8.370 nan 0.000 0.484 250 N N 0.657 119.417 118.700 0.100 0.000 2.453 250 N HA -0.187 4.554 4.740 0.001 0.000 0.183 250 N C 0.270 175.793 175.510 0.022 0.000 1.041 250 N CA 0.540 53.624 53.050 0.056 0.000 0.900 250 N CB -0.473 38.045 38.487 0.050 0.000 0.961 250 N HN 0.333 nan 8.380 nan 0.000 0.443 251 N N 0.084 118.815 118.700 0.050 0.000 2.398 251 N HA -0.029 4.712 4.740 0.001 0.000 0.188 251 N C -0.385 174.877 175.510 -0.412 0.000 1.122 251 N CA 0.384 53.365 53.050 -0.115 0.000 0.866 251 N CB -0.017 38.423 38.487 -0.079 0.000 0.970 251 N HN 0.507 nan 8.380 nan 0.000 0.462 252 H N -0.011 119.062 119.070 0.005 0.000 2.674 252 H HA 0.228 4.785 4.556 0.001 0.000 0.235 252 H C -0.491 174.838 175.328 0.000 0.000 1.330 252 H CA -0.434 55.617 56.048 0.005 0.000 1.052 252 H CB -0.124 29.647 29.762 0.015 0.000 1.954 252 H HN 0.014 nan 8.280 nan 0.000 0.566 253 E N -0.023 120.185 120.200 0.013 0.000 2.403 253 E HA -0.271 4.080 4.350 0.001 0.000 0.241 253 E C 1.607 178.221 176.600 0.022 0.000 1.201 253 E CA 0.383 56.774 56.400 -0.015 0.000 0.721 253 E CB -1.026 28.670 29.700 -0.007 0.000 1.245 253 E HN 0.856 nan 8.360 nan 0.000 0.392 254 G N 0.743 109.574 108.800 0.052 0.000 2.469 254 G HA2 -0.234 3.727 3.960 0.001 0.000 0.220 254 G HA3 -0.234 3.727 3.960 0.001 0.000 0.220 254 G C 1.551 176.484 174.900 0.056 0.000 1.136 254 G CA 1.001 46.145 45.100 0.073 0.000 0.759 254 G HN 0.508 nan 8.290 nan 0.000 0.562 255 A N 0.326 123.173 122.820 0.045 0.000 1.929 255 A HA 0.225 4.545 4.320 0.001 0.000 0.216 255 A C 2.391 180.025 177.584 0.083 0.000 1.176 255 A CA 0.967 53.052 52.037 0.081 0.000 0.628 255 A CB -0.265 18.840 19.000 0.175 0.000 0.816 255 A HN 0.349 nan 8.150 nan 0.000 0.444 256 L N -0.255 120.997 121.223 0.049 0.000 2.201 256 L HA -0.146 4.195 4.340 0.001 0.000 0.212 256 L C 1.966 178.867 176.870 0.053 0.000 1.105 256 L CA 0.877 55.769 54.840 0.085 0.000 0.775 256 L CB -0.669 41.426 42.059 0.061 0.000 0.913 256 L HN 0.333 nan 8.230 nan 0.000 0.440 257 N N -0.124 118.597 118.700 0.035 0.000 2.244 257 N HA -0.121 4.620 4.740 0.001 0.000 0.183 257 N C 1.891 177.401 175.510 -0.000 0.000 1.016 257 N CA 0.959 54.029 53.050 0.032 0.000 0.866 257 N CB -0.371 38.147 38.487 0.053 0.000 0.980 257 N HN 0.090 nan 8.380 nan 0.000 0.430 258 V N 1.447 121.323 119.914 -0.063 0.000 2.307 258 V HA -0.116 4.005 4.120 0.001 0.000 0.245 258 V C 2.190 178.197 176.094 -0.145 0.000 1.045 258 V CA 1.045 63.220 62.300 -0.209 0.000 1.024 258 V CB -0.390 31.130 31.823 -0.504 0.000 0.651 258 V HN 0.227 nan 8.190 nan 0.000 0.449 259 I N -0.084 120.444 120.570 -0.069 0.000 2.264 259 I HA -0.302 3.869 4.170 0.001 0.000 0.248 259 I C 2.622 178.686 176.117 -0.089 0.000 1.111 259 I CA 1.538 62.803 61.300 -0.057 0.000 1.382 259 I CB -0.301 37.746 38.000 0.078 0.000 1.060 259 I HN 0.348 nan 8.210 nan 0.000 0.418 260 Q N 1.031 120.807 119.800 -0.039 0.000 2.167 260 Q HA -0.101 4.239 4.340 0.001 0.000 0.202 260 Q C 2.167 178.146 176.000 -0.035 0.000 0.970 260 Q CA 1.897 57.681 55.803 -0.031 0.000 0.855 260 Q CB -0.236 28.505 28.738 0.005 0.000 0.911 260 Q HN 0.499 nan 8.270 nan 0.000 0.438 261 A N -0.790 122.028 122.820 -0.004 0.000 1.930 261 A HA -0.105 4.216 4.320 0.001 0.000 0.217 261 A C 2.222 179.786 177.584 -0.034 0.000 1.175 261 A CA 1.518 53.617 52.037 0.103 0.000 0.627 261 A CB -0.708 18.469 19.000 0.296 0.000 0.815 261 A HN 0.253 nan 8.150 nan 0.000 0.443 262 V N 0.138 119.793 119.914 -0.431 0.000 2.307 262 V HA -0.245 3.876 4.120 0.001 0.000 0.245 262 V C 2.565 178.440 176.094 -0.365 0.000 1.045 262 V CA 1.941 63.754 62.300 -0.811 0.000 1.024 262 V CB -0.735 30.588 31.823 -0.833 0.000 0.651 262 V HN 0.569 nan 8.190 nan 0.000 0.449 263 L N -0.211 120.872 121.223 -0.232 0.000 2.046 263 L HA -0.157 4.183 4.340 0.001 0.000 0.208 263 L C 2.092 178.905 176.870 -0.095 0.000 1.077 263 L CA 1.478 56.228 54.840 -0.150 0.000 0.747 263 L CB -0.609 41.379 42.059 -0.119 0.000 0.896 263 L HN 0.343 nan 8.230 nan 0.000 0.432 264 D N -0.275 120.089 120.400 -0.060 0.000 2.355 264 D HA -0.044 4.596 4.640 0.001 0.000 0.218 264 D C 0.241 176.543 176.300 0.004 0.000 1.004 264 D CA 0.243 54.233 54.000 -0.018 0.000 0.880 264 D CB -0.189 40.616 40.800 0.009 0.000 0.911 264 D HN 0.263 nan 8.370 nan 0.000 0.528 265 N N 0.112 118.811 118.700 -0.000 0.000 2.740 265 N HA -0.149 4.591 4.740 0.001 0.000 0.248 265 N C -0.572 175.000 175.510 0.104 0.000 1.062 265 N CA 0.869 53.948 53.050 0.048 0.000 0.704 265 N CB -1.029 37.470 38.487 0.020 0.000 0.968 265 N HN 0.266 nan 8.380 nan 0.000 0.547 266 T N -3.931 110.710 114.554 0.146 0.000 2.948 266 T HA 0.370 4.720 4.350 0.001 0.000 0.285 266 T C 0.046 174.856 174.700 0.183 0.000 1.019 266 T CA -0.827 61.365 62.100 0.153 0.000 1.013 266 T CB 1.172 70.121 68.868 0.134 0.000 1.117 266 T HN 0.199 nan 8.240 nan 0.000 0.533 267 Y N 3.119 123.440 120.300 0.036 0.000 2.987 267 Y HA 0.153 4.704 4.550 0.001 0.000 0.339 267 Y C -1.335 174.485 175.900 -0.134 0.000 1.272 267 Y CA -0.978 57.094 58.100 -0.047 0.000 1.562 267 Y CB 0.614 39.059 38.460 -0.025 0.000 1.253 267 Y HN 0.467 nan 8.280 nan 0.000 0.604 268 P HA 0.063 nan 4.420 nan 0.000 0.253 268 P C -0.610 176.109 177.300 -0.969 0.000 1.459 268 P CA 0.456 62.620 63.100 -1.560 0.000 0.908 268 P CB -0.477 30.080 31.700 -1.905 0.000 1.470 269 F N 0.370 120.175 119.950 -0.242 0.000 2.916 269 F HA 0.344 4.871 4.527 0.001 0.000 0.294 269 F C 0.894 176.648 175.800 -0.076 0.000 1.189 269 F CA -0.274 57.625 58.000 -0.168 0.000 1.369 269 F CB -0.253 38.624 39.000 -0.205 0.000 0.961 269 F HN -0.014 nan 8.300 nan 0.000 0.508 270 N N 0.000 118.720 118.700 0.034 0.000 1.763 270 N HA 0.000 4.741 4.740 0.001 0.000 0.220 270 N CA 0.000 53.094 53.050 0.074 0.000 0.885 270 N CB 0.000 38.535 38.487 0.080 0.000 1.341 270 N HN 0.000 nan 8.380 nan 0.000 0.667