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_A 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 0.000 176.084 176.094 -0.017 0.000 1.182 3 V CA 0.000 62.296 62.300 -0.006 0.000 1.235 3 V CB 0.000 31.711 31.823 -0.187 0.000 1.184 4 K N 1.877 122.293 120.400 0.027 0.000 2.521 4 K HA 0.450 4.771 4.320 0.001 0.000 0.213 4 K C -0.441 176.145 176.600 -0.023 0.000 1.223 4 K CA 0.363 56.642 56.287 -0.014 0.000 1.013 4 K CB 2.126 34.630 32.500 0.008 0.000 1.017 4 K HN 0.457 nan 8.250 nan 0.000 0.591 5 V N 2.105 122.044 119.914 0.042 0.000 2.777 5 V HA 0.481 4.602 4.120 0.001 0.000 0.306 5 V C -0.811 175.333 176.094 0.084 0.000 1.112 5 V CA -0.788 61.548 62.300 0.061 0.000 0.917 5 V CB 2.743 34.661 31.823 0.159 0.000 1.018 5 V HN -0.017 nan 8.190 nan 0.000 0.426 6 I N 4.258 124.866 120.570 0.063 0.000 2.418 6 I HA 0.606 4.776 4.170 0.001 0.000 0.287 6 I C -0.906 175.150 176.117 -0.102 0.000 1.008 6 I CA -0.833 60.508 61.300 0.068 0.000 1.104 6 I CB 2.147 40.250 38.000 0.171 0.000 1.264 6 I HN 0.304 nan 8.210 nan 0.000 0.438 7 V N 4.711 124.571 119.914 -0.089 0.000 2.555 7 V HA 0.601 4.722 4.120 0.001 0.000 0.302 7 V C -0.038 175.949 176.094 -0.179 0.000 1.038 7 V CA -0.392 61.775 62.300 -0.222 0.000 0.887 7 V CB 1.965 33.734 31.823 -0.089 0.000 0.991 7 V HN 0.806 nan 8.190 nan 0.000 0.434 11 D N 1.974 122.404 120.400 0.050 0.000 2.434 11 D HA 0.381 5.022 4.640 0.001 0.000 0.252 11 D C 1.285 177.640 176.300 0.092 0.000 1.185 11 D CA 1.802 55.862 54.000 0.100 0.000 0.886 11 D CB 0.579 41.494 40.800 0.192 0.000 1.148 11 D HN 0.766 nan 8.370 nan 0.000 0.483 12 G N 2.276 111.128 108.800 0.087 0.000 2.162 12 G HA2 -0.316 3.645 3.960 0.001 0.000 0.260 12 G HA3 -0.316 3.645 3.960 0.001 0.000 0.260 12 G C 0.903 175.850 174.900 0.078 0.000 0.976 12 G CA 0.937 46.084 45.100 0.079 0.000 0.655 12 G HN 0.563 nan 8.290 nan 0.000 0.533 13 T N -1.349 113.256 114.554 0.085 0.000 3.364 13 T HA 0.321 4.672 4.350 0.001 0.000 0.179 13 T C 1.446 176.216 174.700 0.117 0.000 0.939 13 T CA 0.620 62.783 62.100 0.106 0.000 1.094 13 T CB -0.176 68.762 68.868 0.117 0.000 1.532 13 T HN 0.207 nan 8.240 nan 0.000 0.346 14 F N 1.761 121.692 119.950 -0.032 0.000 2.365 14 F HA 0.368 4.896 4.527 0.001 0.000 0.300 14 F C 0.314 176.066 175.800 -0.079 0.000 1.090 14 F CA 0.679 58.633 58.000 -0.077 0.000 1.408 14 F CB -0.084 38.835 39.000 -0.134 0.000 1.060 14 F HN 0.035 nan 8.300 nan 0.000 0.534 15 L N 1.107 122.345 121.223 0.025 0.000 2.325 15 L HA 0.259 4.600 4.340 0.001 0.000 0.278 15 L C -0.153 176.722 176.870 0.009 0.000 1.023 15 L CA -1.178 53.660 54.840 -0.004 0.000 0.811 15 L CB 1.166 43.216 42.059 -0.016 0.000 1.249 15 L HN 0.078 nan 8.230 nan 0.000 0.431 16 N N 0.109 118.813 118.700 0.006 0.000 2.322 16 N HA 0.043 4.783 4.740 0.001 0.000 0.270 16 N C 0.243 175.774 175.510 0.034 0.000 1.286 16 N CA -0.541 52.513 53.050 0.008 0.000 0.948 16 N CB 0.348 38.824 38.487 -0.019 0.000 1.164 16 N HN 0.406 nan 8.380 nan 0.000 0.551 17 D N -1.052 119.369 120.400 0.034 0.000 2.263 17 D HA -0.073 4.568 4.640 0.001 0.000 0.208 17 D C 1.167 177.498 176.300 0.052 0.000 0.971 17 D CA 1.294 55.325 54.000 0.051 0.000 0.867 17 D CB -0.454 40.374 40.800 0.047 0.000 0.929 17 D HN 0.697 nan 8.370 nan 0.000 0.492 18 A N 0.314 123.156 122.820 0.037 0.000 2.238 18 A HA -0.008 4.313 4.320 0.001 0.000 0.208 18 A C 0.542 178.162 177.584 0.060 0.000 1.177 18 A CA 0.087 52.146 52.037 0.037 0.000 0.804 18 A CB -0.022 18.987 19.000 0.014 0.000 0.823 18 A HN -0.064 nan 8.150 nan 0.000 0.482 19 K N 0.151 120.599 120.400 0.081 0.000 3.167 19 K HA -0.134 4.187 4.320 0.001 0.000 0.272 19 K C 0.155 176.882 176.600 0.212 0.000 1.137 19 K CA 1.357 57.728 56.287 0.139 0.000 0.800 19 K CB -2.966 29.637 32.500 0.172 0.000 1.253 19 K HN 0.910 nan 8.250 nan 0.000 0.497 20 T N -2.559 112.072 114.554 0.130 0.000 2.888 20 T HA 0.827 5.178 4.350 0.001 0.000 0.288 20 T C -0.252 174.511 174.700 0.106 0.000 1.063 20 T CA -0.733 61.435 62.100 0.114 0.000 1.010 20 T CB 2.413 71.276 68.868 -0.008 0.000 1.214 20 T HN 0.307 nan 8.240 nan 0.000 0.533 21 Y N -1.057 119.184 120.300 -0.098 0.000 2.655 21 Y HA 0.664 5.215 4.550 0.001 0.000 0.336 21 Y C -0.576 175.237 175.900 -0.145 0.000 1.154 21 Y CA -1.480 56.484 58.100 -0.226 0.000 1.055 21 Y CB 1.026 39.188 38.460 -0.496 0.000 1.295 21 Y HN 0.600 nan 8.280 nan 0.000 0.465 22 N N 2.235 120.912 118.700 -0.040 0.000 2.466 22 N HA 0.049 4.790 4.740 0.001 0.000 0.263 22 N C 0.295 175.826 175.510 0.034 0.000 1.178 22 N CA 0.482 53.506 53.050 -0.043 0.000 0.983 22 N CB 0.642 39.135 38.487 0.009 0.000 1.331 22 N HN 0.905 nan 8.380 nan 0.000 0.500 23 Q N 2.405 122.096 119.800 -0.180 0.000 2.084 23 Q HA -0.096 4.245 4.340 0.001 0.000 0.202 23 Q C -0.817 175.258 176.000 0.125 0.000 0.978 23 Q CA 1.364 57.144 55.803 -0.039 0.000 0.844 23 Q CB -0.515 28.085 28.738 -0.231 0.000 0.898 23 Q HN 0.525 nan 8.270 nan 0.000 0.426 24 P HA -0.169 nan 4.420 nan 0.000 0.215 24 P C 1.081 178.423 177.300 0.070 0.000 1.157 24 P CA 1.142 64.268 63.100 0.045 0.000 0.863 24 P CB -0.089 31.617 31.700 0.009 0.000 0.787 25 R N -1.139 119.412 120.500 0.086 0.000 2.073 25 R HA -0.163 4.178 4.340 0.001 0.000 0.234 25 R C 2.202 178.590 176.300 0.147 0.000 1.134 25 R CA 1.470 57.625 56.100 0.092 0.000 0.952 25 R CB -0.989 29.363 30.300 0.085 0.000 0.850 25 R HN 0.081 nan 8.270 nan 0.000 0.433 26 F N 0.796 120.812 119.950 0.110 0.000 2.171 26 F HA -0.215 4.312 4.527 0.001 0.000 0.300 26 F C 2.238 178.125 175.800 0.145 0.000 1.090 26 F CA 1.363 59.460 58.000 0.161 0.000 1.293 26 F CB -0.224 38.976 39.000 0.332 0.000 1.013 26 F HN 0.031 nan 8.300 nan 0.000 0.486 27 M N 0.521 120.114 119.600 -0.011 0.000 2.117 27 M HA -0.132 4.348 4.480 0.001 0.000 0.262 27 M C 2.423 178.652 176.300 -0.119 0.000 1.065 27 M CA 1.849 57.086 55.300 -0.105 0.000 1.114 27 M CB -1.535 31.091 32.600 0.043 0.000 1.361 27 M HN 0.302 nan 8.290 nan 0.000 0.408 28 A N -0.535 122.244 122.820 -0.070 0.000 1.898 28 A HA -0.207 4.113 4.320 0.001 0.000 0.216 28 A C 1.996 179.509 177.584 -0.118 0.000 1.181 28 A CA 1.558 53.553 52.037 -0.070 0.000 0.620 28 A CB -0.646 18.333 19.000 -0.036 0.000 0.819 28 A HN 0.658 nan 8.150 nan 0.000 0.442 29 Q N -2.014 117.704 119.800 -0.137 0.000 2.084 29 Q HA -0.202 4.139 4.340 0.001 0.000 0.202 29 Q C 2.032 177.879 176.000 -0.254 0.000 0.978 29 Q CA 1.777 57.487 55.803 -0.155 0.000 0.844 29 Q CB -0.370 28.320 28.738 -0.080 0.000 0.898 29 Q HN 0.831 nan 8.270 nan 0.000 0.426 30 Y N 1.627 121.595 120.300 -0.554 0.000 2.181 30 Y HA -0.251 4.299 4.550 0.001 0.000 0.288 30 Y C 2.257 177.966 175.900 -0.319 0.000 1.146 30 Y CA 1.486 59.240 58.100 -0.577 0.000 1.164 30 Y CB -0.004 37.923 38.460 -0.888 0.000 0.982 30 Y HN 0.048 nan 8.280 nan 0.000 0.515 31 Q N 0.327 119.936 119.800 -0.318 0.000 2.135 31 Q HA -0.193 4.148 4.340 0.001 0.000 0.204 31 Q C 2.135 177.954 176.000 -0.302 0.000 0.981 31 Q CA 1.520 57.147 55.803 -0.294 0.000 0.856 31 Q CB -0.282 28.378 28.738 -0.129 0.000 0.902 31 Q HN 0.561 nan 8.270 nan 0.000 0.425 32 E N 0.427 120.475 120.200 -0.254 0.000 2.072 32 E HA -0.048 4.303 4.350 0.001 0.000 0.190 32 E C 2.229 178.681 176.600 -0.247 0.000 0.982 32 E CA 0.384 56.659 56.400 -0.208 0.000 0.803 32 E CB -0.071 29.534 29.700 -0.159 0.000 0.755 32 E HN 0.329 nan 8.360 nan 0.000 0.453 33 L N 0.697 121.734 121.223 -0.310 0.000 2.046 33 L HA -0.190 4.151 4.340 0.001 0.000 0.208 33 L C 2.720 179.384 176.870 -0.344 0.000 1.077 33 L CA 1.329 55.991 54.840 -0.297 0.000 0.747 33 L CB -0.385 41.506 42.059 -0.280 0.000 0.896 33 L HN 0.064 nan 8.230 nan 0.000 0.432 34 K N 0.748 120.838 120.400 -0.517 0.000 2.057 34 K HA -0.254 4.067 4.320 0.001 0.000 0.207 34 K C 2.250 178.693 176.600 -0.261 0.000 1.049 34 K CA 1.582 57.601 56.287 -0.446 0.000 0.931 34 K CB -0.008 32.143 32.500 -0.581 0.000 0.714 34 K HN 0.086 nan 8.250 nan 0.000 0.440 35 K N 0.625 120.885 120.400 -0.233 0.000 2.103 35 K HA -0.140 4.180 4.320 0.001 0.000 0.207 35 K C 1.724 178.240 176.600 -0.139 0.000 1.048 35 K CA 1.410 57.602 56.287 -0.158 0.000 0.930 35 K CB 0.066 32.483 32.500 -0.139 0.000 0.716 35 K HN 0.119 nan 8.250 nan 0.000 0.444 36 R N -0.740 119.666 120.500 -0.157 0.000 2.313 36 R HA 0.052 4.392 4.340 0.001 0.000 0.199 36 R C 0.739 176.959 176.300 -0.133 0.000 0.958 36 R CA 0.554 56.573 56.100 -0.135 0.000 1.047 36 R CB 0.269 30.483 30.300 -0.142 0.000 0.955 36 R HN 0.474 nan 8.270 nan 0.000 0.481 37 G N 1.863 110.573 108.800 -0.150 0.000 2.176 37 G HA2 -0.272 3.688 3.960 0.001 0.000 0.252 37 G HA3 -0.272 3.688 3.960 0.001 0.000 0.252 37 G C 0.070 174.872 174.900 -0.164 0.000 1.024 37 G CA -0.078 44.933 45.100 -0.147 0.000 0.755 37 G HN 0.271 nan 8.290 nan 0.000 0.507 38 I N 0.359 120.827 120.570 -0.171 0.000 2.331 38 I HA 0.292 4.463 4.170 0.001 0.000 0.292 38 I C 0.757 176.786 176.117 -0.146 0.000 0.998 38 I CA -0.613 60.597 61.300 -0.150 0.000 1.267 38 I CB 1.164 39.087 38.000 -0.128 0.000 1.386 38 I HN -0.006 nan 8.210 nan 0.000 0.476 39 K N 5.398 125.689 120.400 -0.181 0.000 2.154 39 K HA 0.394 4.714 4.320 0.001 0.000 0.264 39 K C -0.914 175.710 176.600 0.039 0.000 1.008 39 K CA -0.354 55.826 56.287 -0.178 0.000 0.937 39 K CB 1.198 33.343 32.500 -0.592 0.000 1.002 39 K HN 0.311 nan 8.250 nan 0.000 0.469 40 F N 2.046 121.975 119.950 -0.034 0.000 2.482 40 F HA 0.423 4.951 4.527 0.001 0.000 0.331 40 F C -1.108 174.627 175.800 -0.109 0.000 1.115 40 F CA -0.777 57.212 58.000 -0.018 0.000 0.955 40 F CB 1.232 40.286 39.000 0.090 0.000 1.136 40 F HN 0.110 nan 8.300 nan 0.000 0.452 41 V N 6.055 125.468 119.914 -0.836 0.000 2.709 41 V HA 0.484 4.605 4.120 0.001 0.000 0.308 41 V C -0.986 174.555 176.094 -0.922 0.000 1.062 41 V CA -0.961 60.945 62.300 -0.657 0.000 0.901 41 V CB 1.762 33.446 31.823 -0.232 0.000 1.003 41 V HN 0.554 nan 8.190 nan 0.000 0.425 42 V N 3.552 122.995 119.914 -0.785 0.000 2.347 42 V HA 0.775 4.896 4.120 0.001 0.000 0.280 42 V C 0.341 176.299 176.094 -0.225 0.000 1.021 42 V CA -0.315 61.645 62.300 -0.566 0.000 0.847 42 V CB 1.501 33.022 31.823 -0.504 0.000 0.990 42 V HN 1.019 nan 8.190 nan 0.000 0.444 43 A N 4.097 126.821 122.820 -0.160 0.000 2.310 43 A HA 0.848 5.169 4.320 0.001 0.000 0.304 43 A C -0.217 177.360 177.584 -0.011 0.000 1.231 43 A CA -0.345 51.663 52.037 -0.049 0.000 0.799 43 A CB 1.408 20.379 19.000 -0.049 0.000 1.162 43 A HN 0.797 nan 8.150 nan 0.000 0.486 44 S N 1.173 116.893 115.700 0.033 0.000 2.607 44 S HA 0.624 5.095 4.470 0.001 0.000 0.273 44 S C 0.962 175.604 174.600 0.070 0.000 1.148 44 S CA 0.241 58.470 58.200 0.047 0.000 0.833 44 S CB 1.294 64.519 63.200 0.042 0.000 1.130 44 S HN 1.296 nan 8.310 nan 0.000 0.470 45 G N 1.754 110.605 108.800 0.086 0.000 2.650 45 G HA2 0.050 4.011 3.960 0.001 0.000 0.214 45 G HA3 0.050 4.011 3.960 0.001 0.000 0.214 45 G C 0.436 175.406 174.900 0.118 0.000 1.136 45 G CA -0.048 45.118 45.100 0.109 0.000 0.789 45 G HN 0.636 nan 8.290 nan 0.000 0.536 46 N N 0.716 119.465 118.700 0.082 0.000 2.415 46 N HA 0.071 4.812 4.740 0.001 0.000 0.248 46 N C 0.349 175.831 175.510 -0.048 0.000 1.271 46 N CA -0.065 52.969 53.050 -0.027 0.000 0.913 46 N CB 0.519 39.009 38.487 0.004 0.000 1.129 46 N HN 0.295 nan 8.380 nan 0.000 0.444 47 Q N 0.448 120.137 119.800 -0.186 0.000 2.395 47 Q HA -0.119 4.222 4.340 0.001 0.000 0.271 47 Q C 0.686 176.684 176.000 -0.004 0.000 1.026 47 Q CA -0.070 55.756 55.803 0.038 0.000 0.900 47 Q CB 0.388 29.197 28.738 0.119 0.000 1.266 47 Q HN 0.609 nan 8.270 nan 0.000 0.430 48 Y N 4.246 124.490 120.300 -0.092 0.000 2.114 48 Y HA -0.319 4.232 4.550 0.001 0.000 0.282 48 Y C 0.913 176.513 175.900 -0.500 0.000 1.165 48 Y CA 2.102 59.982 58.100 -0.367 0.000 1.148 48 Y CB -0.289 37.855 38.460 -0.527 0.000 0.972 48 Y HN 0.784 nan 8.280 nan 0.000 0.504 49 Y N 0.109 120.213 120.300 -0.326 0.000 2.403 49 Y HA -0.220 4.330 4.550 0.001 0.000 0.291 49 Y C 2.812 178.471 175.900 -0.402 0.000 1.143 49 Y CA 1.617 59.483 58.100 -0.390 0.000 1.257 49 Y CB -0.355 38.041 38.460 -0.106 0.000 0.984 49 Y HN 0.262 nan 8.280 nan 0.000 0.550 50 Q N 0.566 120.173 119.800 -0.322 0.000 2.163 50 Q HA -0.105 4.236 4.340 0.001 0.000 0.198 50 Q C 2.094 177.933 176.000 -0.269 0.000 0.954 50 Q CA 0.948 56.359 55.803 -0.652 0.000 0.851 50 Q CB -0.163 28.220 28.738 -0.592 0.000 0.928 50 Q HN 0.549 nan 8.270 nan 0.000 0.459 51 L N 1.274 122.381 121.223 -0.194 0.000 2.042 51 L HA -0.200 4.140 4.340 0.001 0.000 0.210 51 L C 2.573 179.466 176.870 0.039 0.000 1.076 51 L CA 1.342 56.194 54.840 0.020 0.000 0.749 51 L CB -0.685 41.344 42.059 -0.049 0.000 0.893 51 L HN 0.322 nan 8.230 nan 0.000 0.432 52 I N -2.717 117.574 120.570 -0.464 0.000 2.756 52 I HA -0.145 4.026 4.170 0.001 0.000 0.262 52 I C 2.572 178.650 176.117 -0.065 0.000 1.225 52 I CA 1.212 62.305 61.300 -0.345 0.000 1.472 52 I CB -0.503 37.073 38.000 -0.707 0.000 1.094 52 I HN 0.220 nan 8.210 nan 0.000 0.454 53 S N 1.094 116.725 115.700 -0.116 0.000 2.474 53 S HA -0.036 4.434 4.470 0.001 0.000 0.235 53 S C 1.563 176.009 174.600 -0.257 0.000 0.997 53 S CA 0.671 58.773 58.200 -0.163 0.000 0.949 53 S CB -0.898 62.199 63.200 -0.171 0.000 0.766 53 S HN 0.555 nan 8.310 nan 0.000 0.517 54 F N 0.410 120.334 119.950 -0.043 0.000 2.664 54 F HA 0.400 4.928 4.527 0.001 0.000 0.296 54 F C 0.283 175.818 175.800 -0.441 0.000 1.125 54 F CA -0.133 57.743 58.000 -0.208 0.000 1.444 54 F CB 0.110 38.916 39.000 -0.324 0.000 1.114 54 F HN 0.162 nan 8.300 nan 0.000 0.576 55 F N -0.760 119.360 119.950 0.283 0.000 2.623 55 F HA 0.350 4.878 4.527 0.001 0.000 0.361 55 F C -1.926 173.961 175.800 0.145 0.000 1.469 55 F CA -2.231 55.920 58.000 0.252 0.000 1.126 55 F CB -0.105 39.058 39.000 0.272 0.000 1.221 55 F HN -0.196 nan 8.300 nan 0.000 0.536 56 P HA -0.210 nan 4.420 nan 0.000 0.216 56 P C 1.068 178.436 177.300 0.114 0.000 1.154 56 P CA 1.791 64.951 63.100 0.101 0.000 0.865 56 P CB 0.246 31.968 31.700 0.038 0.000 0.789 57 E N -1.300 118.978 120.200 0.130 0.000 2.371 57 E HA 0.040 4.391 4.350 0.001 0.000 0.194 57 E C 1.372 178.033 176.600 0.103 0.000 1.012 57 E CA 0.549 57.011 56.400 0.104 0.000 0.860 57 E CB -0.144 29.611 29.700 0.092 0.000 0.811 57 E HN 0.317 nan 8.360 nan 0.000 0.502 58 L N 0.463 121.773 121.223 0.145 0.000 2.966 58 L HA 0.144 4.484 4.340 0.001 0.000 0.262 58 L C 2.002 178.945 176.870 0.121 0.000 1.165 58 L CA -0.184 54.693 54.840 0.061 0.000 0.978 58 L CB 0.205 42.200 42.059 -0.108 0.000 1.337 58 L HN -0.051 nan 8.230 nan 0.000 0.563 59 K N 1.175 121.707 120.400 0.219 0.000 2.107 59 K HA -0.266 4.055 4.320 0.001 0.000 0.211 59 K C 0.673 177.442 176.600 0.282 0.000 1.049 59 K CA 2.204 58.663 56.287 0.286 0.000 0.927 59 K CB 0.031 32.614 32.500 0.140 0.000 0.714 59 K HN 0.322 nan 8.250 nan 0.000 0.452 60 D N 0.081 120.579 120.400 0.164 0.000 2.349 60 D HA -0.006 4.635 4.640 0.001 0.000 0.215 60 D C 1.216 177.516 176.300 0.001 0.000 1.016 60 D CA 0.467 54.549 54.000 0.137 0.000 0.870 60 D CB 0.394 41.262 40.800 0.114 0.000 0.917 60 D HN 0.479 nan 8.370 nan 0.000 0.524 61 E N 0.301 120.483 120.200 -0.030 0.000 2.201 61 E HA 0.099 4.449 4.350 0.001 0.000 0.193 61 E C 1.339 177.867 176.600 -0.121 0.000 0.957 61 E CA 0.099 56.402 56.400 -0.162 0.000 0.858 61 E CB 0.867 30.567 29.700 0.001 0.000 0.816 61 E HN 0.333 nan 8.360 nan 0.000 0.475 62 I N -1.070 119.466 120.570 -0.056 0.000 2.934 62 I HA 0.358 4.529 4.170 0.001 0.000 0.315 62 I C 0.027 176.056 176.117 -0.146 0.000 0.997 62 I CA -0.803 60.435 61.300 -0.104 0.000 1.184 62 I CB 1.469 39.312 38.000 -0.261 0.000 1.400 62 I HN -0.284 nan 8.210 nan 0.000 0.549 63 S N 1.412 116.978 115.700 -0.223 0.000 2.593 63 S HA 0.723 5.194 4.470 0.001 0.000 0.297 63 S C -0.930 173.376 174.600 -0.491 0.000 1.112 63 S CA -0.350 57.804 58.200 -0.078 0.000 1.043 63 S CB 1.270 64.612 63.200 0.238 0.000 1.054 63 S HN 0.428 nan 8.310 nan 0.000 0.516 64 F N 0.476 120.498 119.950 0.119 0.000 2.547 64 F HA 0.485 5.012 4.527 0.001 0.000 0.316 64 F C -0.366 175.483 175.800 0.083 0.000 1.121 64 F CA -0.887 57.158 58.000 0.076 0.000 0.911 64 F CB 1.606 40.705 39.000 0.164 0.000 1.179 64 F HN 0.165 nan 8.300 nan 0.000 0.443 65 V N 3.594 123.616 119.914 0.180 0.000 2.250 65 V HA 0.654 4.775 4.120 0.001 0.000 0.268 65 V C 0.191 176.361 176.094 0.126 0.000 1.043 65 V CA -0.500 61.868 62.300 0.113 0.000 0.814 65 V CB 0.433 32.273 31.823 0.029 0.000 1.072 65 V HN 0.899 nan 8.190 nan 0.000 0.451 66 A N 2.877 125.792 122.820 0.158 0.000 2.242 66 A HA 0.747 5.068 4.320 0.001 0.000 0.304 66 A C 0.732 178.344 177.584 0.047 0.000 1.100 66 A CA -0.326 51.786 52.037 0.126 0.000 0.860 66 A CB 0.257 19.364 19.000 0.178 0.000 1.168 66 A HN 0.732 nan 8.150 nan 0.000 0.503 67 E N 0.607 120.847 120.200 0.067 0.000 2.297 67 E HA -0.228 4.123 4.350 0.001 0.000 0.228 67 E C -0.038 176.588 176.600 0.042 0.000 1.213 67 E CA 0.912 57.349 56.400 0.062 0.000 0.712 67 E CB -1.626 28.008 29.700 -0.110 0.000 1.202 67 E HN 0.787 nan 8.360 nan 0.000 0.376 68 N N -1.418 117.325 118.700 0.070 0.000 2.732 68 N HA -0.294 4.446 4.740 0.001 0.000 0.250 68 N C 0.874 176.417 175.510 0.055 0.000 1.097 68 N CA 2.579 55.672 53.050 0.071 0.000 0.812 68 N CB -1.072 37.471 38.487 0.092 0.000 1.148 68 N HN 0.868 nan 8.380 nan 0.000 0.572 69 G N -2.682 106.132 108.800 0.025 0.000 2.260 69 G HA2 -0.065 3.896 3.960 0.001 0.000 0.179 69 G HA3 -0.065 3.896 3.960 0.001 0.000 0.179 69 G C 0.758 175.655 174.900 -0.005 0.000 1.002 69 G CA 0.681 45.788 45.100 0.013 0.000 0.677 69 G HN 0.833 nan 8.290 nan 0.000 0.486 70 A N -0.796 121.964 122.820 -0.100 0.000 2.169 70 A HA 0.696 5.016 4.320 0.001 0.000 0.212 70 A C 0.710 178.100 177.584 -0.324 0.000 1.153 70 A CA 1.446 53.346 52.037 -0.229 0.000 0.756 70 A CB 0.171 18.860 19.000 -0.519 0.000 0.813 70 A HN 1.276 nan 8.150 nan 0.000 0.471 71 L N -0.139 120.965 121.223 -0.199 0.000 2.439 71 L HA 0.603 4.944 4.340 0.001 0.000 0.270 71 L C -1.357 175.576 176.870 0.106 0.000 0.972 71 L CA -0.603 54.200 54.840 -0.061 0.000 0.836 71 L CB 2.168 44.175 42.059 -0.088 0.000 1.255 71 L HN -0.110 nan 8.230 nan 0.000 0.404 72 V N 5.484 125.487 119.914 0.148 0.000 2.487 72 V HA 0.518 4.639 4.120 0.001 0.000 0.298 72 V C -1.122 175.025 176.094 0.089 0.000 1.028 72 V CA -0.575 61.813 62.300 0.148 0.000 0.860 72 V CB 1.607 33.485 31.823 0.092 0.000 0.991 72 V HN 0.615 nan 8.190 nan 0.000 0.427 73 Y N 2.081 122.407 120.300 0.043 0.000 2.446 73 Y HA 0.628 5.179 4.550 0.001 0.000 0.345 73 Y C 0.168 176.168 175.900 0.166 0.000 0.984 73 Y CA -0.672 57.462 58.100 0.057 0.000 1.058 73 Y CB 2.071 40.553 38.460 0.038 0.000 1.220 73 Y HN 0.569 nan 8.280 nan 0.000 0.455 74 E N 2.277 122.649 120.200 0.286 0.000 2.260 74 E HA 0.231 4.582 4.350 0.001 0.000 0.266 74 E C -1.270 175.592 176.600 0.437 0.000 0.887 74 E CA -0.708 55.898 56.400 0.343 0.000 0.777 74 E CB 0.650 30.471 29.700 0.201 0.000 1.205 74 E HN 0.827 nan 8.360 nan 0.000 0.414 75 H N 2.338 121.582 119.070 0.289 0.000 2.692 75 H HA -0.225 4.331 4.556 0.001 0.000 0.316 75 H C 0.960 176.439 175.328 0.251 0.000 1.176 75 H CA 1.799 57.994 56.048 0.245 0.000 1.142 75 H CB -1.341 28.541 29.762 0.201 0.000 1.475 75 H HN 0.957 nan 8.280 nan 0.000 0.423 76 G N -0.767 108.266 108.800 0.389 0.000 2.189 76 G HA2 -0.378 3.583 3.960 0.001 0.000 0.267 76 G HA3 -0.378 3.583 3.960 0.001 0.000 0.267 76 G C 0.414 175.558 174.900 0.406 0.000 0.975 76 G CA 0.716 46.046 45.100 0.384 0.000 0.644 76 G HN 0.741 nan 8.290 nan 0.000 0.537 77 K N 0.437 121.021 120.400 0.306 0.000 2.270 77 K HA 0.504 4.825 4.320 0.001 0.000 0.255 77 K C 0.336 176.743 176.600 -0.321 0.000 0.936 77 K CA -0.778 55.550 56.287 0.068 0.000 0.809 77 K CB 0.992 33.529 32.500 0.062 0.000 1.131 77 K HN 0.168 nan 8.250 nan 0.000 0.427 78 Q N 4.266 123.610 119.800 -0.761 0.000 2.300 78 Q HA -0.019 4.321 4.340 0.001 0.000 0.280 78 Q C -0.011 175.744 176.000 -0.409 0.000 1.033 78 Q CA 0.195 55.359 55.803 -1.065 0.000 0.903 78 Q CB 0.815 29.089 28.738 -0.773 0.000 1.195 78 Q HN 0.791 nan 8.270 nan 0.000 0.386 79 L N 5.444 126.495 121.223 -0.288 0.000 2.467 79 L HA 0.390 4.731 4.340 0.001 0.000 0.213 79 L C -0.412 176.477 176.870 0.033 0.000 1.053 79 L CA 0.192 54.975 54.840 -0.094 0.000 0.847 79 L CB 0.608 42.625 42.059 -0.070 0.000 1.075 79 L HN 0.721 nan 8.230 nan 0.000 0.479 80 F N 0.712 120.571 119.950 -0.153 0.000 2.703 80 F HA 0.387 4.915 4.527 0.001 0.000 0.308 80 F C -1.478 174.300 175.800 -0.036 0.000 1.126 80 F CA -0.809 57.120 58.000 -0.118 0.000 0.959 80 F CB 1.079 40.000 39.000 -0.133 0.000 1.297 80 F HN 0.088 nan 8.300 nan 0.000 0.441 81 H N 2.278 120.686 119.070 -1.103 0.000 2.894 81 H HA 0.650 5.207 4.556 0.001 0.000 0.367 81 H C -0.782 173.924 175.328 -1.036 0.000 1.144 81 H CA -0.829 54.775 56.048 -0.739 0.000 1.180 81 H CB 1.485 31.147 29.762 -0.166 0.000 1.758 81 H HN 0.972 nan 8.280 nan 0.000 0.541 82 G N 0.711 109.294 108.800 -0.362 0.000 2.580 82 G HA2 0.446 4.407 3.960 0.001 0.000 0.278 82 G HA3 0.446 4.407 3.960 0.001 0.000 0.278 82 G C -0.810 174.220 174.900 0.217 0.000 1.212 82 G CA -0.546 44.495 45.100 -0.099 0.000 0.939 82 G HN 0.701 nan 8.290 nan 0.000 0.513 83 E N -0.921 119.375 120.200 0.160 0.000 2.354 83 E HA 0.238 4.589 4.350 0.001 0.000 0.283 83 E C -1.100 175.579 176.600 0.131 0.000 0.938 83 E CA -0.538 55.967 56.400 0.175 0.000 0.777 83 E CB 2.311 32.079 29.700 0.113 0.000 1.222 83 E HN 0.263 nan 8.360 nan 0.000 0.423 84 L N 2.318 123.617 121.223 0.127 0.000 2.312 84 L HA 0.366 4.706 4.340 0.001 0.000 0.281 84 L C 0.888 177.807 176.870 0.083 0.000 1.070 84 L CA -0.579 54.332 54.840 0.119 0.000 0.805 84 L CB 1.225 43.377 42.059 0.155 0.000 1.174 84 L HN 0.643 nan 8.230 nan 0.000 0.434 85 T N -1.113 113.482 114.554 0.069 0.000 2.802 85 T HA 0.050 4.401 4.350 0.001 0.000 0.305 85 T C 1.062 175.795 174.700 0.056 0.000 1.053 85 T CA -0.485 61.636 62.100 0.035 0.000 1.058 85 T CB 1.065 69.937 68.868 0.008 0.000 0.988 85 T HN 0.607 nan 8.240 nan 0.000 0.539 86 R N 0.131 120.646 120.500 0.025 0.000 2.091 86 R HA -0.133 4.208 4.340 0.001 0.000 0.238 86 R C 2.246 178.648 176.300 0.171 0.000 1.136 86 R CA 2.029 58.173 56.100 0.072 0.000 0.959 86 R CB -1.263 29.064 30.300 0.045 0.000 0.856 86 R HN 0.944 nan 8.270 nan 0.000 0.437 87 H N -0.708 118.381 119.070 0.030 0.000 2.387 87 H HA -0.058 4.499 4.556 0.001 0.000 0.299 87 H C 1.826 177.173 175.328 0.032 0.000 1.090 87 H CA 1.260 57.324 56.048 0.025 0.000 1.332 87 H CB 0.185 29.958 29.762 0.018 0.000 1.386 87 H HN 0.425 nan 8.280 nan 0.000 0.516 88 E N 0.452 120.756 120.200 0.174 0.000 2.051 88 E HA -0.153 4.198 4.350 0.001 0.000 0.192 88 E C 2.553 179.227 176.600 0.124 0.000 0.991 88 E CA 1.402 57.875 56.400 0.121 0.000 0.799 88 E CB 0.074 29.841 29.700 0.112 0.000 0.748 88 E HN 0.428 nan 8.360 nan 0.000 0.449 89 S N 0.991 116.785 115.700 0.157 0.000 2.382 89 S HA -0.184 4.287 4.470 0.001 0.000 0.228 89 S C 2.007 176.698 174.600 0.151 0.000 1.027 89 S CA 0.821 59.150 58.200 0.214 0.000 0.991 89 S CB -0.236 63.092 63.200 0.214 0.000 0.823 89 S HN 0.128 nan 8.310 nan 0.000 0.469 90 R N 1.190 121.758 120.500 0.113 0.000 2.081 90 R HA -0.016 4.325 4.340 0.001 0.000 0.235 90 R C 2.286 178.594 176.300 0.014 0.000 1.131 90 R CA 1.751 57.892 56.100 0.069 0.000 0.960 90 R CB -0.558 29.776 30.300 0.056 0.000 0.856 90 R HN 0.550 nan 8.270 nan 0.000 0.436 91 I N 0.352 120.925 120.570 0.005 0.000 2.179 91 I HA -0.273 3.898 4.170 0.001 0.000 0.242 91 I C 2.408 178.471 176.117 -0.090 0.000 1.088 91 I CA 1.140 62.418 61.300 -0.038 0.000 1.357 91 I CB -0.297 37.689 38.000 -0.024 0.000 1.051 91 I HN -0.001 nan 8.210 nan 0.000 0.409 92 V N 1.154 121.005 119.914 -0.105 0.000 2.295 92 V HA -0.277 3.844 4.120 0.001 0.000 0.246 92 V C 2.325 178.169 176.094 -0.417 0.000 1.049 92 V CA 1.907 64.050 62.300 -0.262 0.000 1.024 92 V CB -0.440 31.208 31.823 -0.292 0.000 0.648 92 V HN 0.327 nan 8.190 nan 0.000 0.447 93 I N 0.725 121.110 120.570 -0.308 0.000 2.226 93 I HA -0.168 4.003 4.170 0.001 0.000 0.245 93 I C 2.639 178.641 176.117 -0.192 0.000 1.100 93 I CA 1.701 62.835 61.300 -0.277 0.000 1.374 93 I CB -0.975 37.050 38.000 0.041 0.000 1.057 93 I HN 0.409 nan 8.210 nan 0.000 0.413 94 G N 0.363 109.098 108.800 -0.107 0.000 2.469 94 G HA2 -0.347 3.614 3.960 0.001 0.000 0.219 94 G HA3 -0.347 3.614 3.960 0.001 0.000 0.219 94 G C 1.521 176.349 174.900 -0.119 0.000 1.150 94 G CA 1.188 46.242 45.100 -0.077 0.000 0.763 94 G HN 0.339 nan 8.290 nan 0.000 0.561 95 E N 0.541 120.639 120.200 -0.170 0.000 2.047 95 E HA -0.024 4.327 4.350 0.001 0.000 0.191 95 E C 2.563 179.027 176.600 -0.227 0.000 0.987 95 E CA 0.715 57.009 56.400 -0.177 0.000 0.799 95 E CB -0.508 29.080 29.700 -0.186 0.000 0.752 95 E HN 0.439 nan 8.360 nan 0.000 0.449 96 L N -0.175 120.826 121.223 -0.370 0.000 2.083 96 L HA -0.165 4.176 4.340 0.001 0.000 0.209 96 L C 2.099 178.801 176.870 -0.280 0.000 1.083 96 L CA 0.429 54.978 54.840 -0.485 0.000 0.752 96 L CB -0.416 41.009 42.059 -1.057 0.000 0.899 96 L HN 0.226 nan 8.230 nan 0.000 0.433 97 L N -0.068 121.054 121.223 -0.168 0.000 2.353 97 L HA -0.165 4.176 4.340 0.001 0.000 0.220 97 L C 2.292 179.147 176.870 -0.025 0.000 1.133 97 L CA 1.541 56.371 54.840 -0.017 0.000 0.798 97 L CB -0.795 41.284 42.059 0.032 0.000 0.922 97 L HN 0.187 nan 8.230 nan 0.000 0.445 98 K N -0.993 119.368 120.400 -0.064 0.000 2.365 98 K HA -0.073 4.247 4.320 0.001 0.000 0.199 98 K C 0.415 176.990 176.600 -0.042 0.000 1.045 98 K CA 0.292 56.551 56.287 -0.048 0.000 0.962 98 K CB 0.023 32.487 32.500 -0.060 0.000 0.759 98 K HN 0.145 nan 8.250 nan 0.000 0.469 99 D N 1.154 121.522 120.400 -0.054 0.000 2.396 99 D HA 0.046 4.687 4.640 0.001 0.000 0.225 99 D C 0.527 176.817 176.300 -0.016 0.000 1.121 99 D CA -0.052 53.923 54.000 -0.042 0.000 0.853 99 D CB 0.942 41.703 40.800 -0.065 0.000 1.043 99 D HN -0.178 nan 8.370 nan 0.000 0.500 100 K N 2.756 123.152 120.400 -0.007 0.000 2.211 100 K HA -0.105 4.216 4.320 0.001 0.000 0.203 100 K C 1.151 177.751 176.600 -0.000 0.000 1.050 100 K CA 0.791 57.081 56.287 0.004 0.000 0.945 100 K CB 0.239 32.741 32.500 0.004 0.000 0.732 100 K HN 0.412 nan 8.250 nan 0.000 0.451 101 Q N 0.340 120.134 119.800 -0.009 0.000 2.360 101 Q HA 0.101 4.442 4.340 0.001 0.000 0.202 101 Q C -0.041 175.936 176.000 -0.038 0.000 0.915 101 Q CA -0.050 55.742 55.803 -0.018 0.000 0.943 101 Q CB 0.134 28.865 28.738 -0.011 0.000 1.064 101 Q HN 0.069 nan 8.270 nan 0.000 0.511 102 L N 1.118 122.324 121.223 -0.029 0.000 2.349 102 L HA 0.331 4.671 4.340 0.001 0.000 0.275 102 L C -0.850 175.989 176.870 -0.052 0.000 1.115 102 L CA 0.075 54.892 54.840 -0.038 0.000 0.820 102 L CB 0.757 42.806 42.059 -0.016 0.000 1.135 102 L HN 0.014 nan 8.230 nan 0.000 0.445 103 N N 5.296 123.864 118.700 -0.220 0.000 2.314 103 N HA 0.594 5.335 4.740 0.001 0.000 0.294 103 N C -1.197 174.096 175.510 -0.361 0.000 1.029 103 N CA -0.117 52.637 53.050 -0.493 0.000 0.845 103 N CB 1.760 39.538 38.487 -1.182 0.000 1.321 103 N HN 0.565 nan 8.380 nan 0.000 0.481 104 F N -1.246 118.620 119.950 -0.140 0.000 2.685 104 F HA 0.770 5.298 4.527 0.001 0.000 0.315 104 F C -1.467 174.570 175.800 0.395 0.000 1.126 104 F CA -0.993 57.107 58.000 0.166 0.000 0.950 104 F CB 0.956 39.957 39.000 0.002 0.000 1.360 104 F HN 0.045 nan 8.300 nan 0.000 0.469 105 V N 1.712 121.943 119.914 0.528 0.000 2.604 105 V HA 0.799 4.920 4.120 0.001 0.000 0.305 105 V C -0.331 176.005 176.094 0.405 0.000 1.043 105 V CA -0.690 61.795 62.300 0.309 0.000 0.888 105 V CB 1.523 33.362 31.823 0.026 0.000 0.995 105 V HN 1.150 nan 8.190 nan 0.000 0.429 106 A N 3.654 126.690 122.820 0.361 0.000 2.260 106 A HA 0.589 4.910 4.320 0.001 0.000 0.308 106 A C -0.219 177.370 177.584 0.008 0.000 1.254 106 A CA -0.305 51.827 52.037 0.158 0.000 0.874 106 A CB 0.242 19.463 19.000 0.368 0.000 1.153 106 A HN 0.891 nan 8.150 nan 0.000 0.527 107 C N 2.771 121.961 119.300 -0.184 0.000 2.273 107 C HA 0.779 5.240 4.460 0.001 0.000 0.328 107 C C 1.095 175.948 174.990 -0.228 0.000 1.275 107 C CA -0.343 58.642 59.018 -0.056 0.000 1.704 107 C CB 0.119 27.969 27.740 0.184 0.000 2.326 107 C HN 1.028 nan 8.230 nan 0.000 0.517 108 G N 1.229 109.905 108.800 -0.207 0.000 2.788 108 G HA2 0.534 4.494 3.960 0.001 0.000 0.293 108 G HA3 0.534 4.494 3.960 0.001 0.000 0.293 108 G C 0.284 174.876 174.900 -0.512 0.000 1.305 108 G CA -0.542 44.259 45.100 -0.499 0.000 1.005 108 G HN 0.566 nan 8.290 nan 0.000 0.496 109 L N -0.559 120.368 121.223 -0.493 0.000 2.017 109 L HA -0.015 4.325 4.340 0.001 0.000 0.208 109 L C 2.599 179.536 176.870 0.111 0.000 1.073 109 L CA 1.982 56.754 54.840 -0.112 0.000 0.745 109 L CB -0.293 41.625 42.059 -0.235 0.000 0.894 109 L HN 0.472 nan 8.230 nan 0.000 0.432 110 Q N -1.391 118.442 119.800 0.054 0.000 2.302 110 Q HA 0.203 4.543 4.340 0.001 0.000 0.202 110 Q C 0.905 176.896 176.000 -0.015 0.000 0.936 110 Q CA 0.771 56.618 55.803 0.072 0.000 0.886 110 Q CB 0.360 29.122 28.738 0.041 0.000 0.986 110 Q HN 0.501 nan 8.270 nan 0.000 0.487 111 S N -1.581 114.075 115.700 -0.074 0.000 2.636 111 S HA 0.668 5.139 4.470 0.001 0.000 0.266 111 S C -1.842 172.447 174.600 -0.519 0.000 1.147 111 S CA -0.185 57.837 58.200 -0.297 0.000 0.815 111 S CB 1.065 63.995 63.200 -0.449 0.000 1.119 111 S HN 0.180 nan 8.310 nan 0.000 0.470 112 A N 0.981 123.488 122.820 -0.521 0.000 2.281 112 A HA 0.894 5.215 4.320 0.001 0.000 0.329 112 A C -1.752 175.344 177.584 -0.812 0.000 1.122 112 A CA -0.407 51.347 52.037 -0.471 0.000 0.850 112 A CB 0.466 19.292 19.000 -0.290 0.000 1.207 112 A HN 0.783 nan 8.150 nan 0.000 0.495 113 Y N -1.214 119.050 120.300 -0.059 0.000 2.524 113 Y HA 0.626 5.176 4.550 0.001 0.000 0.347 113 Y C -0.217 175.692 175.900 0.014 0.000 1.005 113 Y CA -0.832 57.248 58.100 -0.035 0.000 1.025 113 Y CB 2.246 40.688 38.460 -0.028 0.000 1.275 113 Y HN 0.596 nan 8.280 nan 0.000 0.460 114 V N 1.397 121.362 119.914 0.084 0.000 3.012 114 V HA 0.543 4.664 4.120 0.001 0.000 0.307 114 V C -0.481 175.526 176.094 -0.145 0.000 1.166 114 V CA -0.714 61.621 62.300 0.058 0.000 0.974 114 V CB 2.274 34.144 31.823 0.079 0.000 1.040 114 V HN 0.864 nan 8.190 nan 0.000 0.428 115 S N 2.843 118.402 115.700 -0.234 0.000 2.558 115 S HA 0.052 4.523 4.470 0.001 0.000 0.288 115 S C 1.253 175.787 174.600 -0.109 0.000 1.318 115 S CA 0.824 58.847 58.200 -0.295 0.000 1.056 115 S CB 0.677 63.793 63.200 -0.140 0.000 0.853 115 S HN 1.008 nan 8.310 nan 0.000 0.505 116 E N 3.239 123.373 120.200 -0.110 0.000 2.338 116 E HA -0.115 4.235 4.350 0.001 0.000 0.197 116 E C 0.690 177.276 176.600 -0.024 0.000 1.007 116 E CA 0.838 57.205 56.400 -0.054 0.000 0.849 116 E CB -0.193 29.474 29.700 -0.054 0.000 0.774 116 E HN 0.610 nan 8.360 nan 0.000 0.506 117 N N 0.941 119.628 118.700 -0.021 0.000 2.280 117 N HA 0.142 4.882 4.740 0.001 0.000 0.192 117 N C -0.047 175.480 175.510 0.029 0.000 1.109 117 N CA 0.469 53.521 53.050 0.004 0.000 0.855 117 N CB 0.684 39.172 38.487 0.002 0.000 0.974 117 N HN 0.191 nan 8.380 nan 0.000 0.482 118 A N 2.279 125.130 122.820 0.051 0.000 2.462 118 A HA 0.341 4.662 4.320 0.001 0.000 0.243 118 A C -2.034 175.617 177.584 0.111 0.000 1.076 118 A CA -0.777 51.319 52.037 0.098 0.000 0.773 118 A CB -0.307 18.819 19.000 0.210 0.000 1.010 118 A HN -0.026 nan 8.150 nan 0.000 0.493 119 P HA 0.027 nan 4.420 nan 0.000 0.265 119 P C 0.483 177.861 177.300 0.130 0.000 1.187 119 P CA 0.147 63.307 63.100 0.101 0.000 0.766 119 P CB 0.425 32.180 31.700 0.091 0.000 0.820 120 E N 2.087 122.336 120.200 0.081 0.000 2.118 120 E HA -0.242 4.109 4.350 0.001 0.000 0.195 120 E C 1.948 178.589 176.600 0.069 0.000 0.992 120 E CA 1.536 57.973 56.400 0.061 0.000 0.804 120 E CB -0.345 29.376 29.700 0.035 0.000 0.741 120 E HN 0.535 nan 8.360 nan 0.000 0.458 121 A N 1.220 124.093 122.820 0.088 0.000 1.908 121 A HA -0.220 4.101 4.320 0.001 0.000 0.218 121 A C 1.994 179.651 177.584 0.122 0.000 1.181 121 A CA 1.386 53.478 52.037 0.093 0.000 0.627 121 A CB -0.730 18.330 19.000 0.100 0.000 0.818 121 A HN 0.351 nan 8.150 nan 0.000 0.445 122 F N 0.761 120.719 119.950 0.012 0.000 2.113 122 F HA -0.116 4.412 4.527 0.001 0.000 0.297 122 F C 2.218 178.032 175.800 0.024 0.000 1.103 122 F CA 1.829 59.831 58.000 0.004 0.000 1.248 122 F CB -0.491 38.507 39.000 -0.004 0.000 0.999 122 F HN 0.014 nan 8.300 nan 0.000 0.475 123 V N 0.865 120.732 119.914 -0.078 0.000 2.332 123 V HA -0.319 3.802 4.120 0.001 0.000 0.248 123 V C 2.796 178.800 176.094 -0.151 0.000 1.055 123 V CA 1.821 64.019 62.300 -0.170 0.000 1.038 123 V CB -1.739 30.072 31.823 -0.021 0.000 0.651 123 V HN 0.501 nan 8.190 nan 0.000 0.450 124 A N -0.175 122.599 122.820 -0.077 0.000 1.933 124 A HA -0.187 4.134 4.320 0.001 0.000 0.218 124 A C 2.160 179.701 177.584 -0.072 0.000 1.175 124 A CA 2.090 54.092 52.037 -0.058 0.000 0.628 124 A CB -0.499 18.489 19.000 -0.021 0.000 0.814 124 A HN 0.481 nan 8.150 nan 0.000 0.444 125 L N -1.207 119.963 121.223 -0.088 0.000 2.072 125 L HA -0.086 4.255 4.340 0.001 0.000 0.205 125 L C 2.180 178.997 176.870 -0.087 0.000 1.079 125 L CA 1.932 56.735 54.840 -0.061 0.000 0.752 125 L CB -0.490 41.562 42.059 -0.013 0.000 0.906 125 L HN 0.251 nan 8.230 nan 0.000 0.436 126 M N -0.082 119.400 119.600 -0.196 0.000 2.213 126 M HA -0.028 4.453 4.480 0.001 0.000 0.263 126 M C 2.377 178.740 176.300 0.104 0.000 1.062 126 M CA 1.464 56.738 55.300 -0.044 0.000 1.105 126 M CB -1.936 30.502 32.600 -0.270 0.000 1.385 126 M HN 0.435 nan 8.290 nan 0.000 0.417 127 A N -0.071 122.746 122.820 -0.006 0.000 2.125 127 A HA -0.143 4.178 4.320 0.001 0.000 0.219 127 A C 2.193 179.792 177.584 0.025 0.000 1.156 127 A CA 1.283 53.334 52.037 0.024 0.000 0.671 127 A CB -0.570 18.405 19.000 -0.042 0.000 0.794 127 A HN 0.513 nan 8.150 nan 0.000 0.459 128 K N -1.566 118.783 120.400 -0.085 0.000 2.418 128 K HA -0.006 4.315 4.320 0.001 0.000 0.195 128 K C 0.851 177.161 176.600 -0.483 0.000 1.035 128 K CA 1.098 57.243 56.287 -0.236 0.000 1.003 128 K CB -0.042 32.242 32.500 -0.361 0.000 0.793 128 K HN 0.721 nan 8.250 nan 0.000 0.494 129 H N -2.424 116.565 119.070 -0.135 0.000 3.046 129 H HA 0.157 4.713 4.556 0.001 0.000 0.262 129 H C -0.765 174.228 175.328 -0.559 0.000 1.044 129 H CA -0.029 55.808 56.048 -0.353 0.000 1.209 129 H CB 0.675 30.120 29.762 -0.528 0.000 1.507 129 H HN -0.034 nan 8.280 nan 0.000 0.507 130 Y N 0.308 120.675 120.300 0.112 0.000 2.488 130 Y HA 0.227 4.778 4.550 0.001 0.000 0.330 130 Y C 0.416 176.404 175.900 0.147 0.000 1.013 130 Y CA -0.591 57.571 58.100 0.104 0.000 1.304 130 Y CB 0.511 39.021 38.460 0.083 0.000 1.098 130 Y HN 0.294 nan 8.280 nan 0.000 0.498 131 H N 1.132 120.240 119.070 0.062 0.000 2.495 131 H HA 0.110 4.667 4.556 0.001 0.000 0.287 131 H C 0.444 175.755 175.328 -0.029 0.000 1.033 131 H CA 0.420 56.464 56.048 -0.006 0.000 1.307 131 H CB 0.569 30.311 29.762 -0.034 0.000 1.401 131 H HN 0.303 nan 8.280 nan 0.000 0.555 132 R N 1.507 122.074 120.500 0.112 0.000 2.346 132 R HA 0.238 4.578 4.340 0.001 0.000 0.309 132 R C -1.546 174.717 176.300 -0.063 0.000 1.119 132 R CA -0.500 55.569 56.100 -0.052 0.000 1.112 132 R CB 0.826 31.011 30.300 -0.191 0.000 1.132 132 R HN -0.006 nan 8.270 nan 0.000 0.538 133 L N 2.981 124.155 121.223 -0.082 0.000 2.406 133 L HA 0.387 4.728 4.340 0.001 0.000 0.270 133 L C -1.088 175.697 176.870 -0.141 0.000 0.982 133 L CA -0.378 54.391 54.840 -0.118 0.000 0.843 133 L CB 1.322 43.364 42.059 -0.029 0.000 1.225 133 L HN 0.298 nan 8.230 nan 0.000 0.412 134 K N 6.256 126.531 120.400 -0.209 0.000 2.206 134 K HA 0.669 4.989 4.320 0.001 0.000 0.264 134 K C -2.655 173.936 176.600 -0.016 0.000 0.967 134 K CA -1.872 54.356 56.287 -0.099 0.000 0.844 134 K CB 1.768 34.226 32.500 -0.070 0.000 1.099 134 K HN 0.302 nan 8.250 nan 0.000 0.441 135 P HA 0.024 nan 4.420 nan 0.000 0.276 135 P C -1.081 176.197 177.300 -0.036 0.000 1.230 135 P CA -0.520 62.559 63.100 -0.034 0.000 0.776 135 P CB 1.030 32.707 31.700 -0.037 0.000 0.888 136 V N 0.653 120.504 119.914 -0.104 0.000 3.074 136 V HA 0.474 4.595 4.120 0.001 0.000 0.314 136 V C 0.730 176.713 176.094 -0.185 0.000 1.117 136 V CA -0.718 61.501 62.300 -0.135 0.000 1.014 136 V CB 2.513 34.226 31.823 -0.182 0.000 1.057 136 V HN 0.303 nan 8.190 nan 0.000 0.438 137 K N 0.146 120.460 120.400 -0.142 0.000 2.361 137 K HA 0.287 4.608 4.320 0.001 0.000 0.196 137 K C -0.399 176.119 176.600 -0.137 0.000 1.039 137 K CA 0.796 57.012 56.287 -0.119 0.000 1.001 137 K CB 0.223 32.681 32.500 -0.071 0.000 0.795 137 K HN 0.909 nan 8.250 nan 0.000 0.495 138 D N -1.811 118.482 120.400 -0.178 0.000 2.886 138 D HA 0.130 4.771 4.640 0.001 0.000 0.216 138 D C -0.290 175.919 176.300 -0.152 0.000 1.256 138 D CA -0.543 53.379 54.000 -0.130 0.000 0.844 138 D CB 0.843 41.621 40.800 -0.037 0.000 1.669 138 D HN -0.118 nan 8.370 nan 0.000 0.513 139 Y N 0.885 121.202 120.300 0.028 0.000 2.439 139 Y HA -0.049 4.501 4.550 0.001 0.000 0.292 139 Y C 2.041 177.980 175.900 0.064 0.000 1.130 139 Y CA 0.602 58.744 58.100 0.069 0.000 1.254 139 Y CB 0.321 38.901 38.460 0.199 0.000 1.000 139 Y HN 0.414 nan 8.280 nan 0.000 0.554 140 Q N 0.004 119.910 119.800 0.177 0.000 2.389 140 Q HA -0.031 4.309 4.340 0.001 0.000 0.204 140 Q C 0.248 176.272 176.000 0.040 0.000 0.944 140 Q CA 0.779 56.649 55.803 0.112 0.000 0.908 140 Q CB 0.271 29.065 28.738 0.094 0.000 1.002 140 Q HN 0.488 nan 8.270 nan 0.000 0.493 141 E N 0.864 121.062 120.200 -0.004 0.000 2.598 141 E HA 0.260 4.610 4.350 0.001 0.000 0.233 141 E C -0.238 176.302 176.600 -0.100 0.000 1.173 141 E CA -0.183 56.193 56.400 -0.040 0.000 1.473 141 E CB 0.150 29.828 29.700 -0.037 0.000 1.398 141 E HN 0.272 nan 8.360 nan 0.000 0.431 142 I N 1.259 121.746 120.570 -0.138 0.000 2.325 142 I HA 0.066 4.237 4.170 0.001 0.000 0.291 142 I C 0.442 176.425 176.117 -0.224 0.000 1.019 142 I CA -0.587 60.539 61.300 -0.289 0.000 1.302 142 I CB 0.857 38.577 38.000 -0.466 0.000 1.401 142 I HN -0.131 nan 8.210 nan 0.000 0.485 143 D N 6.245 126.521 120.400 -0.206 0.000 2.522 143 D HA 0.244 4.884 4.640 0.001 0.000 0.218 143 D C -0.852 175.382 176.300 -0.110 0.000 1.149 143 D CA 0.247 54.176 54.000 -0.119 0.000 0.981 143 D CB 0.175 40.932 40.800 -0.072 0.000 1.041 143 D HN 0.435 nan 8.370 nan 0.000 0.518 144 D N 0.924 121.251 120.400 -0.121 0.000 2.742 144 D HA 0.134 4.775 4.640 0.001 0.000 0.262 144 D C -1.240 174.991 176.300 -0.115 0.000 1.240 144 D CA -0.611 53.335 54.000 -0.090 0.000 0.752 144 D CB 1.564 42.349 40.800 -0.024 0.000 1.290 144 D HN 0.026 nan 8.370 nan 0.000 0.420 145 V N 0.172 120.001 119.914 -0.142 0.000 2.465 145 V HA 0.678 4.799 4.120 0.001 0.000 0.279 145 V C -0.061 175.858 176.094 -0.292 0.000 1.045 145 V CA -0.488 61.723 62.300 -0.149 0.000 0.938 145 V CB 0.800 32.567 31.823 -0.093 0.000 0.986 145 V HN 0.405 nan 8.190 nan 0.000 0.467 146 L N 5.503 126.592 121.223 -0.222 0.000 2.322 146 L HA 0.608 4.949 4.340 0.001 0.000 0.279 146 L C 0.234 176.997 176.870 -0.179 0.000 1.036 146 L CA -0.469 54.177 54.840 -0.324 0.000 0.807 146 L CB 1.588 43.516 42.059 -0.219 0.000 1.226 146 L HN 0.900 nan 8.230 nan 0.000 0.433 147 F N -0.415 119.510 119.950 -0.042 0.000 2.899 147 F HA 0.554 5.082 4.527 0.001 0.000 0.337 147 F C -0.210 175.599 175.800 0.015 0.000 1.129 147 F CA -1.017 56.994 58.000 0.018 0.000 1.128 147 F CB -0.248 38.791 39.000 0.066 0.000 1.154 147 F HN 0.313 nan 8.300 nan 0.000 0.531 148 K N 0.058 120.604 120.400 0.244 0.000 2.642 148 K HA 0.574 4.895 4.320 0.001 0.000 0.290 148 K C -2.350 174.150 176.600 -0.166 0.000 1.006 148 K CA -0.433 55.966 56.287 0.188 0.000 0.869 148 K CB 2.053 34.763 32.500 0.349 0.000 1.499 148 K HN -0.045 nan 8.250 nan 0.000 0.403 149 F N -0.010 120.073 119.950 0.221 0.000 2.588 149 F HA 0.448 4.976 4.527 0.001 0.000 0.310 149 F C -0.215 175.711 175.800 0.210 0.000 1.082 149 F CA -0.692 57.428 58.000 0.199 0.000 0.929 149 F CB 2.465 41.529 39.000 0.106 0.000 1.254 149 F HN 0.258 nan 8.300 nan 0.000 0.455 150 S N 3.184 119.144 115.700 0.432 0.000 2.605 150 S HA 0.779 5.250 4.470 0.001 0.000 0.308 150 S C -1.134 173.722 174.600 0.426 0.000 1.113 150 S CA -0.538 57.895 58.200 0.388 0.000 1.049 150 S CB 0.389 63.842 63.200 0.421 0.000 1.001 150 S HN 0.536 nan 8.310 nan 0.000 0.480 151 L N 4.494 125.910 121.223 0.321 0.000 2.344 151 L HA 0.553 4.894 4.340 0.001 0.000 0.272 151 L C 1.234 178.242 176.870 0.230 0.000 1.035 151 L CA -0.819 54.175 54.840 0.257 0.000 0.807 151 L CB 1.149 43.283 42.059 0.125 0.000 1.237 151 L HN 0.847 nan 8.230 nan 0.000 0.442 152 N N 1.383 120.125 118.700 0.070 0.000 2.421 152 N HA 0.124 4.865 4.740 0.001 0.000 0.201 152 N C -0.455 175.104 175.510 0.080 0.000 1.198 152 N CA -0.247 52.753 53.050 -0.083 0.000 0.838 152 N CB 0.026 38.291 38.487 -0.371 0.000 1.011 152 N HN 0.459 nan 8.380 nan 0.000 0.463 153 L N 0.588 121.945 121.223 0.223 0.000 2.305 153 L HA 0.430 4.771 4.340 0.001 0.000 0.281 153 L C -2.167 174.964 176.870 0.435 0.000 1.085 153 L CA -2.300 52.696 54.840 0.260 0.000 0.813 153 L CB 0.900 43.037 42.059 0.131 0.000 1.157 153 L HN -0.090 nan 8.230 nan 0.000 0.436 154 P HA -0.027 nan 4.420 nan 0.000 0.266 154 P C -0.262 177.031 177.300 -0.011 0.000 1.195 154 P CA -0.171 62.961 63.100 0.053 0.000 0.768 154 P CB 0.493 32.210 31.700 0.028 0.000 0.838 155 D N 1.539 121.862 120.400 -0.129 0.000 2.310 155 D HA -0.178 4.462 4.640 0.001 0.000 0.212 155 D C 0.884 177.153 176.300 -0.052 0.000 0.965 155 D CA 1.254 55.209 54.000 -0.076 0.000 0.879 155 D CB -0.616 40.114 40.800 -0.117 0.000 0.921 155 D HN 0.288 nan 8.370 nan 0.000 0.510 156 E N 0.384 120.548 120.200 -0.061 0.000 2.267 156 E HA -0.149 4.202 4.350 0.001 0.000 0.197 156 E C 1.674 178.265 176.600 -0.015 0.000 0.998 156 E CA 0.923 57.301 56.400 -0.036 0.000 0.830 156 E CB -0.336 29.343 29.700 -0.035 0.000 0.751 156 E HN 0.529 nan 8.360 nan 0.000 0.491 157 Q N -0.268 119.530 119.800 -0.003 0.000 2.403 157 Q HA 0.127 4.468 4.340 0.001 0.000 0.203 157 Q C 1.703 177.707 176.000 0.007 0.000 0.932 157 Q CA -0.081 55.727 55.803 0.009 0.000 0.945 157 Q CB 0.154 28.907 28.738 0.025 0.000 1.045 157 Q HN 0.366 nan 8.270 nan 0.000 0.511 158 I N 1.684 122.255 120.570 0.002 0.000 2.087 158 I HA -0.305 3.866 4.170 0.001 0.000 0.240 158 I C -0.728 175.390 176.117 0.001 0.000 1.054 158 I CA 1.575 62.877 61.300 0.003 0.000 1.311 158 I CB -1.451 36.547 38.000 -0.002 0.000 1.024 158 I HN 0.118 nan 8.210 nan 0.000 0.402 159 P HA -0.235 nan 4.420 nan 0.000 0.217 159 P C 1.983 179.281 177.300 -0.003 0.000 1.158 159 P CA 1.774 64.871 63.100 -0.006 0.000 0.887 159 P CB -0.186 31.509 31.700 -0.008 0.000 0.792 160 L N -2.024 119.199 121.223 -0.000 0.000 2.376 160 L HA -0.046 4.295 4.340 0.001 0.000 0.219 160 L C 1.696 178.568 176.870 0.003 0.000 1.133 160 L CA 1.156 55.997 54.840 0.001 0.000 0.816 160 L CB -0.192 41.869 42.059 0.003 0.000 0.933 160 L HN -0.197 nan 8.230 nan 0.000 0.449 161 V N -0.115 119.802 119.914 0.005 0.000 2.825 161 V HA -0.099 4.022 4.120 0.001 0.000 0.246 161 V C 2.366 178.468 176.094 0.013 0.000 1.068 161 V CA 1.066 63.370 62.300 0.006 0.000 1.088 161 V CB 0.111 31.939 31.823 0.007 0.000 0.733 161 V HN 0.342 nan 8.190 nan 0.000 0.468 162 I N 0.492 121.071 120.570 0.015 0.000 2.151 162 I HA -0.297 3.873 4.170 0.001 0.000 0.243 162 I C 2.332 178.481 176.117 0.052 0.000 1.080 162 I CA 1.918 63.234 61.300 0.028 0.000 1.339 162 I CB -0.446 37.559 38.000 0.008 0.000 1.039 162 I HN 0.387 nan 8.210 nan 0.000 0.409 163 D N 0.675 121.095 120.400 0.033 0.000 2.097 163 D HA -0.201 4.440 4.640 0.001 0.000 0.195 163 D C 2.130 178.472 176.300 0.070 0.000 0.989 163 D CA 1.294 55.325 54.000 0.053 0.000 0.827 163 D CB -0.132 40.680 40.800 0.020 0.000 0.966 163 D HN 0.316 nan 8.370 nan 0.000 0.456 164 K N 0.501 120.921 120.400 0.033 0.000 2.026 164 K HA -0.078 4.242 4.320 0.001 0.000 0.208 164 K C 2.389 178.994 176.600 0.008 0.000 1.048 164 K CA 0.657 56.952 56.287 0.014 0.000 0.929 164 K CB -0.052 32.446 32.500 -0.004 0.000 0.713 164 K HN 0.070 nan 8.250 nan 0.000 0.439 165 L N -0.607 120.625 121.223 0.015 0.000 2.093 165 L HA -0.173 4.168 4.340 0.001 0.000 0.208 165 L C 2.493 179.375 176.870 0.020 0.000 1.085 165 L CA 1.249 56.089 54.840 -0.000 0.000 0.755 165 L CB -0.553 41.508 42.059 0.003 0.000 0.904 165 L HN 0.339 nan 8.230 nan 0.000 0.435 166 H N -0.397 118.662 119.070 -0.018 0.000 2.352 166 H HA -0.200 4.357 4.556 0.001 0.000 0.299 166 H C 2.095 177.415 175.328 -0.014 0.000 1.097 166 H CA 2.183 58.224 56.048 -0.011 0.000 1.311 166 H CB -0.046 29.712 29.762 -0.007 0.000 1.377 166 H HN 0.092 nan 8.280 nan 0.000 0.504 167 V N -0.092 119.777 119.914 -0.076 0.000 2.649 167 V HA 0.065 4.186 4.120 0.001 0.000 0.248 167 V C 2.212 178.240 176.094 -0.111 0.000 1.054 167 V CA 1.472 63.700 62.300 -0.121 0.000 1.073 167 V CB -0.753 31.061 31.823 -0.015 0.000 0.699 167 V HN 0.633 nan 8.190 nan 0.000 0.463 168 A N -0.440 122.332 122.820 -0.081 0.000 1.930 168 A HA 0.113 4.434 4.320 0.001 0.000 0.215 168 A C 2.014 179.542 177.584 -0.094 0.000 1.176 168 A CA 1.697 53.686 52.037 -0.081 0.000 0.632 168 A CB -0.257 18.699 19.000 -0.074 0.000 0.819 168 A HN 0.560 nan 8.150 nan 0.000 0.445 169 L N -1.992 119.172 121.223 -0.099 0.000 2.575 169 L HA 0.137 4.478 4.340 0.001 0.000 0.228 169 L C 0.307 177.117 176.870 -0.100 0.000 1.075 169 L CA 0.318 55.105 54.840 -0.089 0.000 0.867 169 L CB 0.085 42.100 42.059 -0.072 0.000 1.097 169 L HN 0.326 nan 8.230 nan 0.000 0.485 170 D N 1.328 121.622 120.400 -0.177 0.000 2.689 170 D HA -0.197 4.444 4.640 0.001 0.000 0.237 170 D C 1.131 177.356 176.300 -0.125 0.000 1.148 170 D CA 1.023 54.864 54.000 -0.265 0.000 0.656 170 D CB -0.782 39.895 40.800 -0.204 0.000 1.050 170 D HN 0.659 nan 8.370 nan 0.000 0.426 171 G N -0.405 108.373 108.800 -0.035 0.000 2.199 171 G HA2 -0.375 3.585 3.960 0.001 0.000 0.254 171 G HA3 -0.375 3.585 3.960 0.001 0.000 0.254 171 G C 1.357 176.281 174.900 0.040 0.000 0.982 171 G CA 0.405 45.529 45.100 0.040 0.000 0.632 171 G HN 0.531 nan 8.290 nan 0.000 0.529 172 I N -0.158 120.426 120.570 0.022 0.000 2.208 172 I HA 0.034 4.204 4.170 0.001 0.000 0.245 172 I C 1.619 177.781 176.117 0.075 0.000 1.097 172 I CA 1.481 62.809 61.300 0.046 0.000 1.363 172 I CB -0.154 37.867 38.000 0.034 0.000 1.051 172 I HN 0.320 nan 8.210 nan 0.000 0.413 173 M N -0.805 118.835 119.600 0.068 0.000 2.569 173 M HA 0.341 4.821 4.480 0.001 0.000 0.279 173 M C -0.832 175.516 176.300 0.080 0.000 1.253 173 M CA -0.634 54.724 55.300 0.095 0.000 0.867 173 M CB 3.274 35.949 32.600 0.125 0.000 1.727 173 M HN -0.183 nan 8.290 nan 0.000 0.467 174 K N 2.383 122.839 120.400 0.093 0.000 2.426 174 K HA 0.683 5.004 4.320 0.001 0.000 0.251 174 K C -2.978 173.670 176.600 0.080 0.000 0.941 174 K CA -1.522 54.815 56.287 0.083 0.000 0.808 174 K CB 2.863 35.415 32.500 0.085 0.000 1.265 174 K HN 0.229 nan 8.250 nan 0.000 0.432 175 P HA 0.202 nan 4.420 nan 0.000 0.284 175 P C -1.202 176.127 177.300 0.049 0.000 1.253 175 P CA -0.527 62.606 63.100 0.056 0.000 0.800 175 P CB 1.727 33.450 31.700 0.038 0.000 0.961 176 V N 1.712 121.656 119.914 0.049 0.000 3.216 176 V HA 0.384 4.505 4.120 0.001 0.000 0.302 176 V C -0.380 175.721 176.094 0.012 0.000 1.286 176 V CA -0.650 61.669 62.300 0.032 0.000 1.048 176 V CB 2.270 34.121 31.823 0.048 0.000 1.081 176 V HN 0.693 nan 8.190 nan 0.000 0.442 177 T N 1.556 116.100 114.554 -0.016 0.000 2.926 177 T HA 0.165 4.516 4.350 0.001 0.000 0.307 177 T C 1.378 176.030 174.700 -0.080 0.000 1.059 177 T CA 0.598 62.661 62.100 -0.061 0.000 1.122 177 T CB 0.928 69.751 68.868 -0.074 0.000 0.972 177 T HN 1.342 nan 8.240 nan 0.000 0.545 178 S N 2.751 118.335 115.700 -0.194 0.000 2.489 178 S HA 0.225 4.696 4.470 0.001 0.000 0.228 178 S C 1.815 176.290 174.600 -0.207 0.000 0.995 178 S CA 0.704 58.744 58.200 -0.267 0.000 0.934 178 S CB -0.354 62.412 63.200 -0.724 0.000 0.771 178 S HN 1.636 nan 8.310 nan 0.000 0.522 179 G N 1.345 110.040 108.800 -0.176 0.000 2.213 179 G HA2 -0.244 3.717 3.960 0.001 0.000 0.226 179 G HA3 -0.244 3.717 3.960 0.001 0.000 0.226 179 G C 0.205 175.132 174.900 0.045 0.000 0.992 179 G CA 0.110 45.195 45.100 -0.025 0.000 0.632 179 G HN 1.103 nan 8.290 nan 0.000 0.511 180 F N -0.849 119.080 119.950 -0.034 0.000 2.835 180 F HA 0.589 5.116 4.527 0.001 0.000 0.342 180 F C 1.272 177.050 175.800 -0.037 0.000 1.202 180 F CA -0.645 57.343 58.000 -0.019 0.000 1.240 180 F CB 0.474 39.402 39.000 -0.120 0.000 1.005 180 F HN 1.152 nan 8.300 nan 0.000 0.507 181 G N -0.122 108.524 108.800 -0.258 0.000 2.194 181 G HA2 -0.235 3.725 3.960 0.001 0.000 0.236 181 G HA3 -0.235 3.725 3.960 0.001 0.000 0.236 181 G C -0.261 174.085 174.900 -0.924 0.000 0.987 181 G CA 0.133 44.922 45.100 -0.518 0.000 0.635 181 G HN 0.348 nan 8.290 nan 0.000 0.520 182 F N -0.296 119.467 119.950 -0.312 0.000 2.740 182 F HA 0.772 5.300 4.527 0.001 0.000 0.357 182 F C 0.661 176.347 175.800 -0.191 0.000 1.141 182 F CA -1.402 56.482 58.000 -0.193 0.000 1.044 182 F CB 0.985 39.934 39.000 -0.084 0.000 1.430 182 F HN -0.072 nan 8.300 nan 0.000 0.518 183 I N 1.456 122.129 120.570 0.171 0.000 2.331 183 I HA 0.235 4.406 4.170 0.001 0.000 0.292 183 I C -1.014 175.172 176.117 0.115 0.000 0.998 183 I CA -0.398 60.957 61.300 0.092 0.000 1.267 183 I CB 0.853 38.910 38.000 0.095 0.000 1.386 183 I HN 0.341 nan 8.210 nan 0.000 0.476 184 D N 6.691 127.146 120.400 0.091 0.000 2.163 184 D HA 0.507 5.148 4.640 0.001 0.000 0.248 184 D C -0.510 175.880 176.300 0.151 0.000 1.035 184 D CA -0.180 53.910 54.000 0.149 0.000 0.872 184 D CB 2.021 42.902 40.800 0.136 0.000 1.183 184 D HN 0.265 nan 8.370 nan 0.000 0.445 185 L N 3.490 124.839 121.223 0.210 0.000 2.276 185 L HA 0.495 4.836 4.340 0.001 0.000 0.286 185 L C 0.061 177.072 176.870 0.235 0.000 1.024 185 L CA -0.725 54.234 54.840 0.198 0.000 0.826 185 L CB 0.614 42.796 42.059 0.205 0.000 1.211 185 L HN 0.280 nan 8.230 nan 0.000 0.422 186 I N 0.396 121.072 120.570 0.177 0.000 2.797 186 I HA 0.533 4.704 4.170 0.001 0.000 0.307 186 I C -0.114 176.093 176.117 0.151 0.000 1.033 186 I CA -1.003 60.399 61.300 0.171 0.000 1.071 186 I CB 2.124 40.205 38.000 0.135 0.000 1.255 186 I HN 0.336 nan 8.210 nan 0.000 0.445 187 I N 3.928 124.586 120.570 0.147 0.000 2.587 187 I HA 0.163 4.334 4.170 0.001 0.000 0.284 187 I C -2.042 174.128 176.117 0.088 0.000 1.134 187 I CA -1.296 60.078 61.300 0.123 0.000 1.410 187 I CB 0.068 38.145 38.000 0.128 0.000 1.392 187 I HN 0.352 nan 8.210 nan 0.000 0.545 188 P HA 0.021 nan 4.420 nan 0.000 0.264 188 P C 0.815 178.133 177.300 0.029 0.000 1.193 188 P CA 0.723 63.866 63.100 0.071 0.000 0.763 188 P CB 0.633 32.377 31.700 0.073 0.000 0.810 189 G N 2.793 111.595 108.800 0.003 0.000 2.258 189 G HA2 -0.235 3.726 3.960 0.001 0.000 0.233 189 G HA3 -0.235 3.726 3.960 0.001 0.000 0.233 189 G C 0.308 174.961 174.900 -0.412 0.000 1.006 189 G CA -0.362 44.642 45.100 -0.160 0.000 0.620 189 G HN 0.498 nan 8.290 nan 0.000 0.511 190 L N 3.171 124.273 121.223 -0.201 0.000 2.934 190 L HA 0.352 4.692 4.340 0.001 0.000 0.233 190 L C 1.203 177.996 176.870 -0.128 0.000 1.358 190 L CA -0.540 54.199 54.840 -0.169 0.000 1.233 190 L CB -0.829 41.233 42.059 0.005 0.000 1.594 190 L HN 0.564 nan 8.230 nan 0.000 0.439 191 H N -2.814 116.260 119.070 0.006 0.000 2.497 191 H HA 0.322 4.879 4.556 0.001 0.000 0.348 191 H C 0.822 176.143 175.328 -0.012 0.000 1.335 191 H CA -1.012 55.038 56.048 0.004 0.000 1.395 191 H CB 0.622 30.385 29.762 0.002 0.000 1.658 191 H HN -0.111 nan 8.280 nan 0.000 0.613 192 K N -0.119 120.409 120.400 0.214 0.000 2.063 192 K HA -0.166 4.155 4.320 0.001 0.000 0.208 192 K C 2.221 178.898 176.600 0.127 0.000 1.048 192 K CA 1.476 57.832 56.287 0.115 0.000 0.928 192 K CB -0.320 32.219 32.500 0.065 0.000 0.713 192 K HN 0.654 nan 8.250 nan 0.000 0.442 193 A N 2.085 125.046 122.820 0.236 0.000 1.933 193 A HA -0.222 4.099 4.320 0.001 0.000 0.218 193 A C 2.024 179.688 177.584 0.132 0.000 1.175 193 A CA 1.656 53.788 52.037 0.159 0.000 0.628 193 A CB -0.644 18.409 19.000 0.088 0.000 0.814 193 A HN 0.370 nan 8.150 nan 0.000 0.444 194 N N 0.087 118.874 118.700 0.146 0.000 2.142 194 N HA -0.119 4.622 4.740 0.001 0.000 0.186 194 N C 1.908 177.315 175.510 -0.171 0.000 1.023 194 N CA 1.585 54.556 53.050 -0.133 0.000 0.852 194 N CB -0.378 37.841 38.487 -0.447 0.000 0.998 194 N HN 0.372 nan 8.380 nan 0.000 0.424 195 G N 1.352 110.081 108.800 -0.118 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 1.749 176.570 174.900 -0.131 0.000 1.162 195 G CA 0.399 45.423 45.100 -0.127 0.000 0.777 195 G HN 0.319 nan 8.290 nan 0.000 0.539 196 I N 1.080 121.601 120.570 -0.081 0.000 2.394 196 I HA -0.146 4.024 4.170 0.001 0.000 0.251 196 I C 2.893 178.931 176.117 -0.131 0.000 1.136 196 I CA 0.853 62.100 61.300 -0.089 0.000 1.425 196 I CB -0.134 37.852 38.000 -0.024 0.000 1.079 196 I HN 0.072 nan 8.210 nan 0.000 0.425 197 S N 0.528 116.158 115.700 -0.116 0.000 2.399 197 S HA -0.143 4.328 4.470 0.001 0.000 0.231 197 S C 2.042 176.523 174.600 -0.199 0.000 1.022 197 S CA 1.152 59.276 58.200 -0.127 0.000 0.983 197 S CB -0.235 62.903 63.200 -0.103 0.000 0.803 197 S HN 0.399 nan 8.310 nan 0.000 0.480 198 R N 0.649 120.995 120.500 -0.256 0.000 2.096 198 R HA 0.030 4.371 4.340 0.001 0.000 0.235 198 R C 2.159 178.230 176.300 -0.382 0.000 1.127 198 R CA 1.046 56.965 56.100 -0.303 0.000 0.968 198 R CB -0.446 29.651 30.300 -0.339 0.000 0.861 198 R HN 0.360 nan 8.270 nan 0.000 0.440 199 L N 0.451 121.378 121.223 -0.492 0.000 2.044 199 L HA -0.147 4.194 4.340 0.001 0.000 0.205 199 L C 2.356 178.643 176.870 -0.972 0.000 1.075 199 L CA 1.082 55.339 54.840 -0.970 0.000 0.747 199 L CB -0.429 40.954 42.059 -1.126 0.000 0.903 199 L HN 0.182 nan 8.230 nan 0.000 0.435 200 L N -0.131 120.833 121.223 -0.430 0.000 2.042 200 L HA -0.261 4.080 4.340 0.001 0.000 0.210 200 L C 2.656 179.477 176.870 -0.083 0.000 1.076 200 L CA 1.429 56.214 54.840 -0.091 0.000 0.749 200 L CB -0.529 41.527 42.059 -0.004 0.000 0.893 200 L HN 0.226 nan 8.230 nan 0.000 0.432 201 K N 0.320 120.628 120.400 -0.153 0.000 2.063 201 K HA -0.229 4.092 4.320 0.001 0.000 0.208 201 K C 2.330 178.866 176.600 -0.107 0.000 1.048 201 K CA 1.400 57.622 56.287 -0.109 0.000 0.928 201 K CB -0.077 32.344 32.500 -0.130 0.000 0.713 201 K HN 0.098 nan 8.250 nan 0.000 0.442 202 R N -0.724 119.646 120.500 -0.218 0.000 2.115 202 R HA -0.115 4.225 4.340 0.001 0.000 0.230 202 R C 1.031 177.326 176.300 -0.008 0.000 1.111 202 R CA 1.317 57.310 56.100 -0.179 0.000 0.976 202 R CB -0.032 30.078 30.300 -0.316 0.000 0.870 202 R HN 0.307 nan 8.270 nan 0.000 0.445 203 W N 0.941 122.225 121.300 -0.026 0.000 3.197 203 W HA 0.191 4.852 4.660 0.001 0.000 0.274 203 W C 0.110 176.619 176.519 -0.016 0.000 1.297 203 W CA -0.338 56.993 57.345 -0.023 0.000 1.662 203 W CB -0.197 29.254 29.460 -0.015 0.000 1.106 203 W HN 0.185 nan 8.180 nan 0.000 0.663 204 D N 0.725 121.225 120.400 0.167 0.000 2.746 204 D HA -0.181 4.459 4.640 0.001 0.000 0.236 204 D C -0.272 176.095 176.300 0.111 0.000 1.129 204 D CA 0.803 54.863 54.000 0.099 0.000 0.691 204 D CB -1.093 39.753 40.800 0.077 0.000 1.077 204 D HN 0.119 nan 8.370 nan 0.000 0.432 205 L N -0.411 120.897 121.223 0.142 0.000 2.256 205 L HA 0.620 4.961 4.340 0.001 0.000 0.261 205 L C 0.824 177.753 176.870 0.099 0.000 1.022 205 L CA -0.719 54.201 54.840 0.134 0.000 0.828 205 L CB 1.952 44.131 42.059 0.201 0.000 1.374 205 L HN 0.124 nan 8.230 nan 0.000 0.436 206 S N -1.461 114.293 115.700 0.090 0.000 2.634 206 S HA 0.534 5.005 4.470 0.001 0.000 0.296 206 S C -2.440 172.206 174.600 0.078 0.000 1.104 206 S CA -1.370 56.869 58.200 0.066 0.000 0.920 206 S CB 2.024 65.252 63.200 0.046 0.000 1.111 206 S HN 0.323 nan 8.310 nan 0.000 0.493 207 P HA -0.101 nan 4.420 nan 0.000 0.220 207 P C 1.348 178.691 177.300 0.072 0.000 1.144 207 P CA 1.078 64.214 63.100 0.059 0.000 0.800 207 P CB 0.063 31.778 31.700 0.025 0.000 0.772 208 Q N -0.247 119.590 119.800 0.062 0.000 2.181 208 Q HA -0.116 4.225 4.340 0.001 0.000 0.205 208 Q C 1.157 177.250 176.000 0.155 0.000 0.980 208 Q CA 1.427 57.268 55.803 0.064 0.000 0.862 208 Q CB -0.691 28.078 28.738 0.052 0.000 0.905 208 Q HN 0.289 nan 8.270 nan 0.000 0.429 209 N N -0.890 117.913 118.700 0.171 0.000 2.235 209 N HA 0.077 4.818 4.740 0.001 0.000 0.209 209 N C -0.889 174.769 175.510 0.246 0.000 1.122 209 N CA 0.053 53.232 53.050 0.216 0.000 0.845 209 N CB 1.134 39.706 38.487 0.142 0.000 1.004 209 N HN -0.013 nan 8.380 nan 0.000 0.499 210 V N 1.389 121.460 119.914 0.262 0.000 2.472 210 V HA 0.327 4.448 4.120 0.001 0.000 0.290 210 V C 0.255 176.573 176.094 0.374 0.000 1.037 210 V CA -0.697 61.756 62.300 0.254 0.000 0.908 210 V CB 2.342 34.271 31.823 0.177 0.000 0.985 210 V HN -0.200 nan 8.190 nan 0.000 0.454 211 V N 3.887 123.998 119.914 0.327 0.000 2.417 211 V HA 0.836 4.957 4.120 0.001 0.000 0.291 211 V C 0.204 176.469 176.094 0.284 0.000 1.024 211 V CA -0.316 62.227 62.300 0.404 0.000 0.861 211 V CB 1.505 33.534 31.823 0.344 0.000 0.985 211 V HN 1.030 nan 8.190 nan 0.000 0.436 212 A N 6.316 129.331 122.820 0.325 0.000 2.386 212 A HA 0.949 5.270 4.320 0.001 0.000 0.311 212 A C -1.032 176.718 177.584 0.276 0.000 1.068 212 A CA -0.556 51.608 52.037 0.212 0.000 0.743 212 A CB 1.309 20.394 19.000 0.142 0.000 1.258 212 A HN 0.739 nan 8.150 nan 0.000 0.429 213 I N 1.622 122.302 120.570 0.182 0.000 2.466 213 I HA 0.677 4.848 4.170 0.001 0.000 0.289 213 I C 0.472 176.668 176.117 0.132 0.000 1.026 213 I CA -0.409 61.009 61.300 0.197 0.000 1.078 213 I CB 2.329 40.423 38.000 0.157 0.000 1.249 213 I HN 0.821 nan 8.210 nan 0.000 0.429 214 G N 3.375 112.256 108.800 0.134 0.000 2.687 214 G HA2 0.499 4.459 3.960 0.001 0.000 0.291 214 G HA3 0.499 4.459 3.960 0.001 0.000 0.291 214 G C -0.761 174.191 174.900 0.087 0.000 1.420 214 G CA -0.259 44.896 45.100 0.091 0.000 0.796 214 G HN 0.639 nan 8.290 nan 0.000 0.485 215 D N -2.452 117.986 120.400 0.064 0.000 2.345 215 D HA 0.107 4.748 4.640 0.001 0.000 0.290 215 D C 0.855 177.175 176.300 0.034 0.000 1.107 215 D CA 0.894 54.928 54.000 0.056 0.000 0.836 215 D CB 0.464 41.302 40.800 0.062 0.000 1.406 215 D HN 0.678 nan 8.370 nan 0.000 0.532 216 S N -1.065 114.650 115.700 0.025 0.000 2.740 216 S HA 0.572 5.043 4.470 0.001 0.000 0.300 216 S C 1.484 176.083 174.600 -0.001 0.000 1.147 216 S CA -0.056 58.149 58.200 0.007 0.000 0.871 216 S CB 1.200 64.400 63.200 -0.001 0.000 1.173 216 S HN -0.005 nan 8.310 nan 0.000 0.510 217 G N 1.671 110.464 108.800 -0.012 0.000 2.507 217 G HA2 -0.300 3.661 3.960 0.001 0.000 0.221 217 G HA3 -0.300 3.661 3.960 0.001 0.000 0.221 217 G C 1.091 175.984 174.900 -0.011 0.000 1.119 217 G CA 1.336 46.427 45.100 -0.015 0.000 0.751 217 G HN 0.954 nan 8.290 nan 0.000 0.574 218 N N 0.584 119.282 118.700 -0.002 0.000 2.571 218 N HA -0.003 4.738 4.740 0.001 0.000 0.189 218 N C 0.709 176.224 175.510 0.010 0.000 1.154 218 N CA 1.012 54.069 53.050 0.011 0.000 0.907 218 N CB -0.037 38.463 38.487 0.023 0.000 0.977 218 N HN 0.209 nan 8.380 nan 0.000 0.449 219 D N -0.347 120.053 120.400 0.001 0.000 2.398 219 D HA 0.225 4.866 4.640 0.001 0.000 0.210 219 D C 1.527 177.812 176.300 -0.025 0.000 1.094 219 D CA 0.193 54.193 54.000 0.000 0.000 0.839 219 D CB 0.412 41.223 40.800 0.018 0.000 0.963 219 D HN 0.334 nan 8.370 nan 0.000 0.506 220 A N 2.304 125.098 122.820 -0.043 0.000 1.859 220 A HA -0.242 4.079 4.320 0.001 0.000 0.217 220 A C 2.070 179.591 177.584 -0.105 0.000 1.198 220 A CA 1.691 53.688 52.037 -0.067 0.000 0.629 220 A CB -0.390 18.568 19.000 -0.070 0.000 0.830 220 A HN 0.209 nan 8.150 nan 0.000 0.446 221 E N -0.059 120.033 120.200 -0.179 0.000 2.204 221 E HA -0.217 4.134 4.350 0.001 0.000 0.194 221 E C 2.013 178.528 176.600 -0.143 0.000 0.989 221 E CA 1.312 57.560 56.400 -0.253 0.000 0.824 221 E CB -0.739 28.577 29.700 -0.639 0.000 0.756 221 E HN 0.768 nan 8.360 nan 0.000 0.477 222 M N 0.763 120.314 119.600 -0.082 0.000 2.099 222 M HA -0.084 4.396 4.480 0.001 0.000 0.262 222 M C 2.193 178.488 176.300 -0.007 0.000 1.067 222 M CA 1.333 56.621 55.300 -0.019 0.000 1.124 222 M CB -0.008 32.596 32.600 0.007 0.000 1.353 222 M HN 0.060 nan 8.290 nan 0.000 0.410 223 L N 0.084 121.299 121.223 -0.013 0.000 2.156 223 L HA -0.155 4.186 4.340 0.001 0.000 0.208 223 L C 2.546 179.392 176.870 -0.041 0.000 1.095 223 L CA 1.149 55.986 54.840 -0.005 0.000 0.770 223 L CB -0.641 41.416 42.059 -0.004 0.000 0.914 223 L HN 0.388 nan 8.230 nan 0.000 0.439 224 K N 0.241 120.604 120.400 -0.060 0.000 2.155 224 K HA -0.162 4.159 4.320 0.001 0.000 0.203 224 K C 2.213 178.775 176.600 -0.064 0.000 1.052 224 K CA 0.914 57.156 56.287 -0.075 0.000 0.948 224 K CB 0.073 32.523 32.500 -0.084 0.000 0.728 224 K HN 0.179 nan 8.250 nan 0.000 0.448 225 M N 0.808 120.380 119.600 -0.047 0.000 2.193 225 M HA 0.071 4.551 4.480 0.001 0.000 0.265 225 M C 0.314 176.607 176.300 -0.012 0.000 1.071 225 M CA 0.798 56.081 55.300 -0.028 0.000 1.140 225 M CB -0.167 32.424 32.600 -0.014 0.000 1.369 225 M HN 0.075 nan 8.290 nan 0.000 0.423 226 A N 1.103 123.929 122.820 0.010 0.000 2.462 226 A HA 0.085 4.406 4.320 0.001 0.000 0.243 226 A C 1.176 178.758 177.584 -0.003 0.000 1.076 226 A CA -0.175 51.891 52.037 0.048 0.000 0.773 226 A CB 0.094 19.163 19.000 0.115 0.000 1.010 226 A HN 0.641 nan 8.150 nan 0.000 0.493 227 R N 1.140 121.627 120.500 -0.021 0.000 2.075 227 R HA -0.104 4.237 4.340 0.001 0.000 0.232 227 R C -0.531 175.597 176.300 -0.286 0.000 1.126 227 R CA 1.413 57.385 56.100 -0.214 0.000 0.963 227 R CB -0.183 29.910 30.300 -0.345 0.000 0.858 227 R HN 0.754 nan 8.270 nan 0.000 0.435 228 Y N 1.704 122.086 120.300 0.137 0.000 2.907 228 Y HA 0.224 4.774 4.550 0.001 0.000 0.332 228 Y C -0.329 175.687 175.900 0.194 0.000 1.211 228 Y CA -0.860 57.361 58.100 0.203 0.000 1.387 228 Y CB 0.897 39.544 38.460 0.311 0.000 1.396 228 Y HN 0.037 nan 8.280 nan 0.000 0.519 229 S N 1.379 117.108 115.700 0.048 0.000 2.475 229 S HA 0.663 5.133 4.470 0.001 0.000 0.281 229 S C -0.876 173.648 174.600 -0.127 0.000 1.198 229 S CA -0.571 57.648 58.200 0.031 0.000 1.063 229 S CB 0.453 63.608 63.200 -0.076 0.000 0.972 229 S HN 0.288 nan 8.310 nan 0.000 0.486 230 F N 1.095 121.135 119.950 0.150 0.000 2.507 230 F HA 0.677 5.205 4.527 0.001 0.000 0.325 230 F C 0.379 176.239 175.800 0.100 0.000 1.116 230 F CA -0.853 57.240 58.000 0.155 0.000 0.930 230 F CB 1.968 41.078 39.000 0.183 0.000 1.146 230 F HN 0.852 nan 8.300 nan 0.000 0.447 231 A N 4.952 127.912 122.820 0.232 0.000 2.288 231 A HA 0.724 5.045 4.320 0.001 0.000 0.320 231 A C -0.075 177.610 177.584 0.169 0.000 1.217 231 A CA -0.792 51.337 52.037 0.152 0.000 0.840 231 A CB 0.535 19.582 19.000 0.079 0.000 1.179 231 A HN 0.668 nan 8.150 nan 0.000 0.504 232 M N 1.847 121.532 119.600 0.142 0.000 2.240 232 M HA 0.065 4.546 4.480 0.001 0.000 0.317 232 M C 1.690 178.052 176.300 0.103 0.000 1.087 232 M CA 0.581 55.958 55.300 0.128 0.000 1.176 232 M CB -0.057 32.608 32.600 0.107 0.000 1.439 232 M HN 0.890 nan 8.290 nan 0.000 0.452 233 G N 1.663 110.521 108.800 0.096 0.000 2.462 233 G HA2 -0.218 3.743 3.960 0.001 0.000 0.220 233 G HA3 -0.218 3.743 3.960 0.001 0.000 0.220 233 G C 0.927 175.862 174.900 0.059 0.000 1.121 233 G CA 0.719 45.863 45.100 0.072 0.000 0.758 233 G HN 0.854 nan 8.290 nan 0.000 0.559 234 N N 0.887 119.626 118.700 0.066 0.000 2.336 234 N HA 0.266 5.007 4.740 0.001 0.000 0.189 234 N C 0.944 176.483 175.510 0.048 0.000 1.113 234 N CA 0.417 53.501 53.050 0.056 0.000 0.858 234 N CB 0.124 38.650 38.487 0.064 0.000 0.970 234 N HN 0.238 nan 8.380 nan 0.000 0.471 235 A N 0.965 123.817 122.820 0.053 0.000 2.466 235 A HA 0.494 4.815 4.320 0.001 0.000 0.238 235 A C 0.769 178.369 177.584 0.027 0.000 1.074 235 A CA -0.062 52.002 52.037 0.044 0.000 0.774 235 A CB 0.003 19.034 19.000 0.052 0.000 1.015 235 A HN 0.465 nan 8.150 nan 0.000 0.498 236 A N 0.515 123.346 122.820 0.017 0.000 2.406 236 A HA 0.318 4.639 4.320 0.001 0.000 0.243 236 A C 1.283 178.869 177.584 0.003 0.000 1.082 236 A CA 0.096 52.137 52.037 0.006 0.000 0.786 236 A CB 0.063 19.061 19.000 -0.003 0.000 1.029 236 A HN 0.924 nan 8.150 nan 0.000 0.495 237 E N 1.325 121.524 120.200 -0.002 0.000 2.049 237 E HA -0.230 4.121 4.350 0.001 0.000 0.198 237 E C 1.853 178.446 176.600 -0.011 0.000 1.007 237 E CA 1.837 58.234 56.400 -0.005 0.000 0.809 237 E CB -0.356 29.339 29.700 -0.008 0.000 0.749 237 E HN 0.882 nan 8.360 nan 0.000 0.450 238 N N 0.896 119.587 118.700 -0.015 0.000 2.289 238 N HA -0.170 4.570 4.740 0.001 0.000 0.184 238 N C 1.724 177.220 175.510 -0.024 0.000 1.016 238 N CA 0.950 53.987 53.050 -0.022 0.000 0.872 238 N CB -0.315 38.158 38.487 -0.024 0.000 0.973 238 N HN 0.154 nan 8.380 nan 0.000 0.433 239 I N 1.294 121.855 120.570 -0.014 0.000 2.333 239 I HA -0.063 4.107 4.170 0.001 0.000 0.246 239 I C 2.170 178.280 176.117 -0.011 0.000 1.106 239 I CA 0.799 62.093 61.300 -0.010 0.000 1.411 239 I CB -0.720 37.283 38.000 0.006 0.000 1.082 239 I HN 0.165 nan 8.210 nan 0.000 0.420 240 K N 0.465 120.862 120.400 -0.005 0.000 2.211 240 K HA -0.156 4.165 4.320 0.001 0.000 0.203 240 K C 2.020 178.601 176.600 -0.032 0.000 1.050 240 K CA 0.977 57.261 56.287 -0.006 0.000 0.945 240 K CB -0.040 32.463 32.500 0.005 0.000 0.732 240 K HN 0.468 nan 8.250 nan 0.000 0.451 241 Q N 0.480 120.259 119.800 -0.035 0.000 2.083 241 Q HA -0.033 4.307 4.340 0.001 0.000 0.198 241 Q C 2.154 178.113 176.000 -0.069 0.000 0.969 241 Q CA 0.990 56.763 55.803 -0.049 0.000 0.838 241 Q CB 0.005 28.719 28.738 -0.041 0.000 0.900 241 Q HN 0.306 nan 8.270 nan 0.000 0.436 242 I N 0.861 121.392 120.570 -0.065 0.000 2.252 242 I HA -0.126 4.044 4.170 0.001 0.000 0.245 242 I C 1.086 177.137 176.117 -0.110 0.000 1.102 242 I CA -0.019 61.233 61.300 -0.079 0.000 1.385 242 I CB -0.275 37.687 38.000 -0.064 0.000 1.064 242 I HN 0.032 nan 8.210 nan 0.000 0.414 243 A N 0.935 123.695 122.820 -0.101 0.000 2.425 243 A HA 0.159 4.480 4.320 0.001 0.000 0.249 243 A C 1.269 178.694 177.584 -0.267 0.000 1.084 243 A CA -0.147 51.801 52.037 -0.148 0.000 0.781 243 A CB 0.265 19.223 19.000 -0.070 0.000 1.019 243 A HN 0.242 nan 8.150 nan 0.000 0.490 244 R N 0.449 120.661 120.500 -0.479 0.000 2.093 244 R HA 0.021 4.362 4.340 0.001 0.000 0.224 244 R C -0.435 175.319 176.300 -0.909 0.000 1.101 244 R CA 1.097 56.720 56.100 -0.795 0.000 0.979 244 R CB -0.056 29.473 30.300 -1.285 0.000 0.877 244 R HN 0.802 nan 8.270 nan 0.000 0.441 245 Y N -0.887 119.185 120.300 -0.380 0.000 2.621 245 Y HA 0.636 5.186 4.550 0.001 0.000 0.334 245 Y C 0.054 175.889 175.900 -0.108 0.000 1.074 245 Y CA -1.420 56.461 58.100 -0.366 0.000 1.149 245 Y CB 1.458 39.343 38.460 -0.958 0.000 1.302 245 Y HN -0.106 nan 8.280 nan 0.000 0.501 246 A N 0.369 123.358 122.820 0.281 0.000 2.386 246 A HA 0.866 5.187 4.320 0.001 0.000 0.308 246 A C -0.689 177.127 177.584 0.387 0.000 1.128 246 A CA -0.532 51.676 52.037 0.285 0.000 0.789 246 A CB 1.987 21.092 19.000 0.176 0.000 1.325 246 A HN 0.649 nan 8.150 nan 0.000 0.437 247 T N -0.659 114.066 114.554 0.285 0.000 2.762 247 T HA 0.495 4.846 4.350 0.001 0.000 0.301 247 T C -1.235 173.552 174.700 0.146 0.000 1.299 247 T CA -0.448 61.788 62.100 0.225 0.000 1.005 247 T CB 0.783 69.777 68.868 0.211 0.000 1.377 247 T HN 0.699 nan 8.240 nan 0.000 0.504 248 D N 1.774 122.242 120.400 0.114 0.000 2.363 248 D HA 0.343 4.983 4.640 0.001 0.000 0.240 248 D C 0.076 176.438 176.300 0.103 0.000 1.236 248 D CA -0.012 54.039 54.000 0.085 0.000 0.927 248 D CB 0.319 41.171 40.800 0.087 0.000 1.150 248 D HN 0.662 nan 8.370 nan 0.000 0.458 249 D N -0.449 120.013 120.400 0.104 0.000 2.371 249 D HA -0.059 4.582 4.640 0.001 0.000 0.242 249 D C 1.000 177.386 176.300 0.142 0.000 1.218 249 D CA -0.641 53.434 54.000 0.126 0.000 0.945 249 D CB 0.324 41.201 40.800 0.129 0.000 1.137 249 D HN 0.402 nan 8.370 nan 0.000 0.464 250 N N 0.744 119.508 118.700 0.106 0.000 2.443 250 N HA -0.210 4.531 4.740 0.001 0.000 0.184 250 N C 0.146 175.680 175.510 0.040 0.000 1.037 250 N CA 0.634 53.725 53.050 0.069 0.000 0.896 250 N CB -0.461 38.062 38.487 0.060 0.000 0.959 250 N HN 0.356 nan 8.380 nan 0.000 0.442 251 N N -0.211 118.529 118.700 0.066 0.000 2.336 251 N HA -0.012 4.728 4.740 0.001 0.000 0.189 251 N C -0.285 175.063 175.510 -0.270 0.000 1.113 251 N CA 0.266 53.278 53.050 -0.064 0.000 0.858 251 N CB 0.028 38.481 38.487 -0.056 0.000 0.970 251 N HN 0.498 nan 8.380 nan 0.000 0.471 252 H N 0.189 119.265 119.070 0.010 0.000 2.549 252 H HA 0.230 4.787 4.556 0.001 0.000 0.253 252 H C -0.455 174.878 175.328 0.007 0.000 1.170 252 H CA -0.330 55.725 56.048 0.012 0.000 0.943 252 H CB 0.096 29.871 29.762 0.021 0.000 1.849 252 H HN 0.037 nan 8.280 nan 0.000 0.603 253 E N -0.299 119.921 120.200 0.035 0.000 2.440 253 E HA -0.250 4.101 4.350 0.001 0.000 0.246 253 E C 1.546 178.170 176.600 0.040 0.000 1.165 253 E CA 0.294 56.697 56.400 0.005 0.000 0.726 253 E CB -1.182 28.520 29.700 0.005 0.000 1.271 253 E HN 0.808 nan 8.360 nan 0.000 0.397 254 G N 0.839 109.680 108.800 0.068 0.000 2.469 254 G HA2 -0.234 3.727 3.960 0.001 0.000 0.219 254 G HA3 -0.234 3.727 3.960 0.001 0.000 0.219 254 G C 1.559 176.497 174.900 0.064 0.000 1.150 254 G CA 1.086 46.235 45.100 0.082 0.000 0.763 254 G HN 0.510 nan 8.290 nan 0.000 0.561 255 A N 0.334 123.190 122.820 0.061 0.000 1.929 255 A HA 0.210 4.531 4.320 0.001 0.000 0.216 255 A C 2.408 180.056 177.584 0.106 0.000 1.176 255 A CA 1.024 53.122 52.037 0.102 0.000 0.628 255 A CB -0.298 18.826 19.000 0.206 0.000 0.816 255 A HN 0.349 nan 8.150 nan 0.000 0.444 256 L N -0.176 121.087 121.223 0.065 0.000 2.201 256 L HA -0.157 4.183 4.340 0.001 0.000 0.212 256 L C 1.911 178.824 176.870 0.071 0.000 1.105 256 L CA 0.905 55.805 54.840 0.101 0.000 0.775 256 L CB -0.637 41.461 42.059 0.066 0.000 0.913 256 L HN 0.353 nan 8.230 nan 0.000 0.440 257 N N -0.313 118.416 118.700 0.048 0.000 2.309 257 N HA -0.105 4.636 4.740 0.001 0.000 0.182 257 N C 1.860 177.375 175.510 0.007 0.000 1.018 257 N CA 0.862 53.936 53.050 0.040 0.000 0.876 257 N CB -0.186 38.335 38.487 0.057 0.000 0.972 257 N HN 0.116 nan 8.380 nan 0.000 0.434 258 V N 1.412 121.294 119.914 -0.053 0.000 2.379 258 V HA -0.097 4.024 4.120 0.001 0.000 0.245 258 V C 2.201 178.236 176.094 -0.098 0.000 1.044 258 V CA 0.972 63.146 62.300 -0.209 0.000 1.036 258 V CB -0.303 31.229 31.823 -0.485 0.000 0.664 258 V HN 0.210 nan 8.190 nan 0.000 0.453 259 I N -0.155 120.405 120.570 -0.017 0.000 2.286 259 I HA -0.293 3.878 4.170 0.001 0.000 0.248 259 I C 2.628 178.711 176.117 -0.058 0.000 1.115 259 I CA 1.528 62.828 61.300 -0.001 0.000 1.392 259 I CB -0.314 37.761 38.000 0.125 0.000 1.065 259 I HN 0.339 nan 8.210 nan 0.000 0.418 260 Q N 1.105 120.894 119.800 -0.019 0.000 2.124 260 Q HA -0.133 4.208 4.340 0.001 0.000 0.202 260 Q C 2.189 178.162 176.000 -0.045 0.000 0.977 260 Q CA 2.014 57.801 55.803 -0.026 0.000 0.850 260 Q CB -0.276 28.468 28.738 0.011 0.000 0.901 260 Q HN 0.503 nan 8.270 nan 0.000 0.429 261 A N -0.803 122.014 122.820 -0.006 0.000 1.933 261 A HA -0.124 4.196 4.320 0.001 0.000 0.218 261 A C 2.209 179.690 177.584 -0.173 0.000 1.175 261 A CA 1.592 53.676 52.037 0.079 0.000 0.628 261 A CB -0.687 18.497 19.000 0.306 0.000 0.814 261 A HN 0.263 nan 8.150 nan 0.000 0.444 262 V N 0.079 119.674 119.914 -0.530 0.000 2.307 262 V HA -0.236 3.885 4.120 0.001 0.000 0.245 262 V C 2.554 178.341 176.094 -0.513 0.000 1.045 262 V CA 1.889 63.566 62.300 -1.039 0.000 1.024 262 V CB -0.810 30.506 31.823 -0.844 0.000 0.651 262 V HN 0.569 nan 8.190 nan 0.000 0.449 263 L N 0.004 121.049 121.223 -0.297 0.000 2.046 263 L HA -0.169 4.172 4.340 0.001 0.000 0.208 263 L C 1.888 178.671 176.870 -0.144 0.000 1.077 263 L CA 1.531 56.255 54.840 -0.193 0.000 0.747 263 L CB -0.591 41.387 42.059 -0.135 0.000 0.896 263 L HN 0.362 nan 8.230 nan 0.000 0.432 264 D N -0.704 119.630 120.400 -0.110 0.000 2.339 264 D HA -0.045 4.595 4.640 0.001 0.000 0.217 264 D C 0.284 176.561 176.300 -0.038 0.000 1.050 264 D CA 0.084 54.050 54.000 -0.057 0.000 0.856 264 D CB -0.300 40.487 40.800 -0.020 0.000 0.922 264 D HN 0.279 nan 8.370 nan 0.000 0.518 265 N N 1.441 120.092 118.700 -0.082 0.000 2.688 265 N HA -0.186 4.555 4.740 0.001 0.000 0.258 265 N C -0.326 175.240 175.510 0.093 0.000 1.016 265 N CA 0.490 53.530 53.050 -0.016 0.000 0.747 265 N CB -0.521 37.954 38.487 -0.020 0.000 0.895 265 N HN 0.265 nan 8.380 nan 0.000 0.543 266 T N -2.017 112.630 114.554 0.156 0.000 2.876 266 T HA 0.268 4.619 4.350 0.001 0.000 0.277 266 T C 0.181 175.022 174.700 0.235 0.000 0.997 266 T CA -0.731 61.475 62.100 0.177 0.000 0.966 266 T CB 0.734 69.693 68.868 0.153 0.000 1.312 266 T HN 0.239 nan 8.240 nan 0.000 0.598 267 Y N 3.130 123.480 120.300 0.084 0.000 2.805 267 Y HA 0.218 4.769 4.550 0.001 0.000 0.337 267 Y C -1.411 174.458 175.900 -0.052 0.000 1.252 267 Y CA -1.280 56.825 58.100 0.008 0.000 1.515 267 Y CB 0.646 39.108 38.460 0.004 0.000 1.305 267 Y HN 0.411 nan 8.280 nan 0.000 0.600 268 P HA -0.024 nan 4.420 nan 0.000 0.245 268 P C 0.847 177.651 177.300 -0.827 0.000 1.203 268 P CA 0.858 62.929 63.100 -1.716 0.000 0.792 268 P CB -0.062 30.216 31.700 -2.371 0.000 0.997 269 F N 0.067 119.840 119.950 -0.295 0.000 2.494 269 F HA -0.021 4.507 4.527 0.001 0.000 0.298 269 F C 0.756 176.519 175.800 -0.061 0.000 1.106 269 F CA 0.587 58.492 58.000 -0.157 0.000 1.452 269 F CB -0.705 38.169 39.000 -0.210 0.000 1.085 269 F HN -0.046 nan 8.300 nan 0.000 0.569 270 N N 0.000 118.751 118.700 0.085 0.000 1.763 270 N HA 0.000 4.741 4.740 0.001 0.000 0.220 270 N CA 0.000 53.111 53.050 0.102 0.000 0.885 270 N CB 0.000 38.544 38.487 0.094 0.000 1.341 270 N HN 0.000 nan 8.380 nan 0.000 0.667