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 1b96_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLRSDLINAL YDENQKYDVC GIISAEGKIY PLGSDTKVLS TIFELFSRPI DATA SEQUENCE INKIAEKHGY IVEEPKQENH YPDFTLYKPS EPNKKIAIDI KTTYTNKENE DATA SEQUENCE KIKFTLGGYT SFIRNNTKNI VYPFDQYIAH WIIGYVYTRV ATRKSSLKTY DATA SEQUENCE NINELNEIPK PYKGVKVFLQ DKWVIAGDLA GSGNTTNIGS IHAHYKDFVE DATA SEQUENCE GKGIFDSEDE FLDYWRNYER TSQLRNDKYN NISEYRNWIY RGRK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.475 174.600 -0.208 0.000 1.055 2 S CA 0.000 58.218 58.200 0.029 0.000 1.107 2 S CB 0.000 63.203 63.200 0.005 0.000 0.593 3 L N 1.498 122.424 121.223 -0.495 0.000 2.012 3 L HA 0.104 4.468 4.340 0.040 0.000 0.210 3 L C 2.639 179.329 176.870 -0.299 0.000 1.073 3 L CA 2.360 56.776 54.840 -0.707 0.000 0.748 3 L CB -0.816 40.972 42.059 -0.452 0.000 0.891 3 L HN 0.862 nan 8.230 nan 0.000 0.431 4 R N -0.585 119.791 120.500 -0.205 0.000 2.073 4 R HA -0.164 4.200 4.340 0.040 0.000 0.234 4 R C 2.434 178.507 176.300 -0.378 0.000 1.134 4 R CA 1.907 57.721 56.100 -0.476 0.000 0.952 4 R CB -0.355 29.604 30.300 -0.568 0.000 0.850 4 R HN 0.722 nan 8.270 nan 0.000 0.433 5 S N 0.182 115.739 115.700 -0.238 0.000 2.387 5 S HA -0.106 4.388 4.470 0.040 0.000 0.226 5 S C 1.481 175.994 174.600 -0.145 0.000 1.026 5 S CA 1.223 59.317 58.200 -0.177 0.000 0.972 5 S CB -0.225 62.917 63.200 -0.096 0.000 0.814 5 S HN 0.262 nan 8.310 nan 0.000 0.477 6 D N 1.585 121.922 120.400 -0.106 0.000 2.097 6 D HA -0.032 4.632 4.640 0.040 0.000 0.195 6 D C 1.903 178.142 176.300 -0.102 0.000 0.989 6 D CA 0.919 54.895 54.000 -0.041 0.000 0.827 6 D CB -0.590 40.270 40.800 0.100 0.000 0.966 6 D HN 0.315 nan 8.370 nan 0.000 0.456 7 L N 0.945 122.071 121.223 -0.162 0.000 2.012 7 L HA -0.121 4.243 4.340 0.040 0.000 0.210 7 L C 2.165 178.882 176.870 -0.255 0.000 1.073 7 L CA 1.367 56.098 54.840 -0.181 0.000 0.748 7 L CB -0.647 41.309 42.059 -0.171 0.000 0.891 7 L HN 0.060 nan 8.230 nan 0.000 0.431 8 I N -0.256 120.107 120.570 -0.344 0.000 2.163 8 I HA -0.345 3.849 4.170 0.040 0.000 0.243 8 I C 2.099 177.880 176.117 -0.561 0.000 1.085 8 I CA 1.372 62.367 61.300 -0.509 0.000 1.347 8 I CB -0.551 37.150 38.000 -0.498 0.000 1.044 8 I HN 0.396 nan 8.210 nan 0.000 0.408 9 N N 1.196 119.724 118.700 -0.286 0.000 2.106 9 N HA -0.122 4.642 4.740 0.040 0.000 0.188 9 N C 1.934 177.412 175.510 -0.053 0.000 1.029 9 N CA 1.626 54.610 53.050 -0.109 0.000 0.848 9 N CB -0.548 37.926 38.487 -0.023 0.000 1.007 9 N HN 0.350 nan 8.380 nan 0.000 0.423 10 A N 1.685 124.460 122.820 -0.075 0.000 1.865 10 A HA -0.115 4.229 4.320 0.040 0.000 0.217 10 A C 2.420 179.988 177.584 -0.026 0.000 1.191 10 A CA 1.171 53.186 52.037 -0.037 0.000 0.623 10 A CB -0.954 18.014 19.000 -0.054 0.000 0.826 10 A HN 0.220 nan 8.150 nan 0.000 0.444 11 L N -1.920 119.241 121.223 -0.103 0.000 1.989 11 L HA -0.251 4.113 4.340 0.040 0.000 0.211 11 L C 2.682 179.602 176.870 0.083 0.000 1.071 11 L CA 1.678 56.485 54.840 -0.055 0.000 0.749 11 L CB -0.863 41.086 42.059 -0.184 0.000 0.890 11 L HN 0.437 nan 8.230 nan 0.000 0.431 12 Y N 0.235 120.545 120.300 0.017 0.000 2.114 12 Y HA -0.309 4.264 4.550 0.039 0.000 0.282 12 Y C 2.439 178.376 175.900 0.062 0.000 1.165 12 Y CA 1.379 59.501 58.100 0.036 0.000 1.148 12 Y CB -1.005 37.468 38.460 0.021 0.000 0.972 12 Y HN 0.266 nan 8.280 nan 0.000 0.504 13 D N -0.659 119.870 120.400 0.214 0.000 2.097 13 D HA -0.155 4.509 4.640 0.040 0.000 0.195 13 D C 2.183 178.583 176.300 0.166 0.000 0.989 13 D CA 1.398 55.486 54.000 0.148 0.000 0.827 13 D CB -0.020 40.841 40.800 0.103 0.000 0.966 13 D HN 0.256 nan 8.370 nan 0.000 0.456 14 E N 0.174 120.492 120.200 0.197 0.000 2.077 14 E HA -0.184 4.190 4.350 0.040 0.000 0.193 14 E C 1.671 178.576 176.600 0.509 0.000 0.989 14 E CA 1.130 57.708 56.400 0.298 0.000 0.800 14 E CB -0.237 29.511 29.700 0.080 0.000 0.746 14 E HN 0.158 nan 8.360 nan 0.000 0.452 15 N N 0.050 119.030 118.700 0.467 0.000 2.166 15 N HA -0.229 4.535 4.740 0.040 0.000 0.186 15 N C 1.789 177.439 175.510 0.234 0.000 1.019 15 N CA 1.677 54.981 53.050 0.423 0.000 0.856 15 N CB -0.179 38.511 38.487 0.338 0.000 0.993 15 N HN 0.315 nan 8.380 nan 0.000 0.426 16 Q N 0.018 119.917 119.800 0.165 0.000 2.119 16 Q HA -0.141 4.223 4.340 0.040 0.000 0.201 16 Q C 1.721 177.726 176.000 0.007 0.000 0.972 16 Q CA 1.181 57.027 55.803 0.071 0.000 0.847 16 Q CB 0.008 28.776 28.738 0.050 0.000 0.903 16 Q HN 0.311 nan 8.270 nan 0.000 0.433 17 K N -0.779 119.591 120.400 -0.049 0.000 2.044 17 K HA -0.013 4.331 4.320 0.040 0.000 0.204 17 K C -0.124 176.196 176.600 -0.467 0.000 1.049 17 K CA 0.645 56.717 56.287 -0.358 0.000 0.945 17 K CB 0.250 32.349 32.500 -0.667 0.000 0.724 17 K HN 0.124 nan 8.250 nan 0.000 0.440 18 Y N 0.323 120.755 120.300 0.220 0.000 2.487 18 Y HA 0.274 4.848 4.550 0.040 0.000 0.337 18 Y C -0.625 175.359 175.900 0.139 0.000 1.076 18 Y CA -1.287 56.948 58.100 0.224 0.000 1.115 18 Y CB 1.382 40.074 38.460 0.386 0.000 1.235 18 Y HN -0.138 nan 8.280 nan 0.000 0.468 19 D N 1.226 121.783 120.400 0.260 0.000 2.440 19 D HA 0.303 4.967 4.640 0.040 0.000 0.252 19 D C -0.848 175.544 176.300 0.154 0.000 1.180 19 D CA -0.319 53.793 54.000 0.187 0.000 0.894 19 D CB 1.800 42.709 40.800 0.182 0.000 1.111 19 D HN 0.193 nan 8.370 nan 0.000 0.544 20 V N 1.577 121.533 119.914 0.069 0.000 2.788 20 V HA 0.015 4.159 4.120 0.040 0.000 0.307 20 V C 1.533 177.654 176.094 0.045 0.000 1.069 20 V CA 0.116 62.440 62.300 0.040 0.000 1.173 20 V CB 0.833 32.617 31.823 -0.065 0.000 0.925 20 V HN 0.912 nan 8.190 nan 0.000 0.492 21 C N 1.548 120.845 119.300 -0.005 0.000 3.865 21 C HA 0.764 5.248 4.460 0.040 0.000 0.297 21 C C 0.526 175.480 174.990 -0.059 0.000 1.758 21 C CA 0.008 58.986 59.018 -0.068 0.000 1.778 21 C CB -0.795 26.884 27.740 -0.100 0.000 3.158 21 C HN 1.300 nan 8.230 nan 0.000 0.598 22 G N 1.186 109.975 108.800 -0.018 0.000 2.328 22 G HA2 0.493 4.477 3.960 0.040 0.000 0.295 22 G HA3 0.493 4.477 3.960 0.040 0.000 0.295 22 G C -1.523 173.405 174.900 0.047 0.000 1.413 22 G CA -0.208 44.904 45.100 0.020 0.000 0.817 22 G HN 0.996 nan 8.290 nan 0.000 0.546 23 I N -1.415 119.214 120.570 0.099 0.000 2.525 23 I HA 0.886 5.080 4.170 0.040 0.000 0.301 23 I C -0.483 175.734 176.117 0.167 0.000 0.992 23 I CA -1.208 60.152 61.300 0.101 0.000 1.162 23 I CB 2.038 40.077 38.000 0.066 0.000 1.332 23 I HN 0.595 nan 8.210 nan 0.000 0.458 24 I N 4.325 124.968 120.570 0.122 0.000 2.509 24 I HA 0.490 4.684 4.170 0.040 0.000 0.293 24 I C 0.230 176.425 176.117 0.130 0.000 1.020 24 I CA -0.253 61.125 61.300 0.130 0.000 1.088 24 I CB 1.995 40.039 38.000 0.074 0.000 1.267 24 I HN 0.949 nan 8.210 nan 0.000 0.430 25 S N 5.280 121.079 115.700 0.165 0.000 2.669 25 S HA 0.519 5.013 4.470 0.040 0.000 0.270 25 S C 1.033 175.678 174.600 0.076 0.000 1.225 25 S CA -0.153 58.126 58.200 0.130 0.000 0.991 25 S CB 1.619 64.932 63.200 0.187 0.000 0.987 25 S HN 0.799 nan 8.310 nan 0.000 0.552 26 A N 0.088 122.941 122.820 0.055 0.000 2.067 26 A HA 0.036 4.380 4.320 0.040 0.000 0.219 26 A C 1.549 179.153 177.584 0.034 0.000 1.158 26 A CA 1.032 53.091 52.037 0.037 0.000 0.661 26 A CB -0.785 18.232 19.000 0.028 0.000 0.801 26 A HN 0.824 nan 8.150 nan 0.000 0.452 27 E N -1.135 119.089 120.200 0.041 0.000 2.502 27 E HA 0.317 4.691 4.350 0.040 0.000 0.194 27 E C 1.183 177.800 176.600 0.028 0.000 1.062 27 E CA 0.653 57.073 56.400 0.032 0.000 0.867 27 E CB -0.171 29.551 29.700 0.037 0.000 0.888 27 E HN 0.688 nan 8.360 nan 0.000 0.510 28 G N 0.870 109.691 108.800 0.034 0.000 2.157 28 G HA2 -0.336 3.648 3.960 0.040 0.000 0.248 28 G HA3 -0.336 3.648 3.960 0.040 0.000 0.248 28 G C 0.234 175.142 174.900 0.014 0.000 0.979 28 G CA 0.082 45.197 45.100 0.025 0.000 0.650 28 G HN 0.204 nan 8.290 nan 0.000 0.529 29 K N 0.634 121.042 120.400 0.014 0.000 2.276 29 K HA 0.579 4.923 4.320 0.040 0.000 0.285 29 K C 0.155 176.695 176.600 -0.099 0.000 1.062 29 K CA -0.556 55.690 56.287 -0.069 0.000 0.918 29 K CB 0.257 32.697 32.500 -0.100 0.000 1.055 29 K HN 0.290 nan 8.250 nan 0.000 0.477 30 I N 5.006 125.492 120.570 -0.140 0.000 2.336 30 I HA 0.191 4.385 4.170 0.040 0.000 0.292 30 I C -0.809 175.220 176.117 -0.147 0.000 0.991 30 I CA -0.945 60.330 61.300 -0.041 0.000 1.227 30 I CB 0.761 38.792 38.000 0.051 0.000 1.366 30 I HN 0.451 nan 8.210 nan 0.000 0.466 31 Y N 7.259 127.608 120.300 0.082 0.000 2.328 31 Y HA 0.382 4.958 4.550 0.043 0.000 0.337 31 Y C -2.032 173.916 175.900 0.079 0.000 1.008 31 Y CA -2.708 55.437 58.100 0.075 0.000 1.129 31 Y CB 0.690 39.167 38.460 0.029 0.000 1.185 31 Y HN 0.383 nan 8.280 nan 0.000 0.476 32 P HA 0.068 nan 4.420 nan 0.000 0.271 32 P C -0.528 176.820 177.300 0.080 0.000 1.233 32 P CA -0.118 63.068 63.100 0.143 0.000 0.789 32 P CB 1.232 33.047 31.700 0.191 0.000 0.951 33 L N 0.285 121.514 121.223 0.011 0.000 2.399 33 L HA 0.454 4.818 4.340 0.040 0.000 0.266 33 L C 1.594 178.446 176.870 -0.030 0.000 1.114 33 L CA -0.519 54.305 54.840 -0.026 0.000 0.804 33 L CB 0.456 42.471 42.059 -0.073 0.000 1.146 33 L HN 0.460 nan 8.230 nan 0.000 0.451 34 G N 0.219 108.995 108.800 -0.040 0.000 2.588 34 G HA2 0.210 4.194 3.960 0.040 0.000 0.278 34 G HA3 0.210 4.194 3.960 0.040 0.000 0.278 34 G C 0.517 175.387 174.900 -0.048 0.000 1.307 34 G CA -0.379 44.700 45.100 -0.035 0.000 1.016 34 G HN 0.639 nan 8.290 nan 0.000 0.503 35 S N -0.213 115.467 115.700 -0.033 0.000 2.517 35 S HA 0.097 4.591 4.470 0.040 0.000 0.214 35 S C 0.314 174.905 174.600 -0.014 0.000 0.991 35 S CA -0.095 58.090 58.200 -0.025 0.000 0.906 35 S CB -0.024 63.169 63.200 -0.012 0.000 0.789 35 S HN 0.703 nan 8.310 nan 0.000 0.513 36 D N 1.017 121.407 120.400 -0.017 0.000 2.398 36 D HA 0.171 4.835 4.640 0.040 0.000 0.247 36 D C 0.895 177.216 176.300 0.034 0.000 1.227 36 D CA -0.145 53.863 54.000 0.012 0.000 0.980 36 D CB 0.035 40.841 40.800 0.010 0.000 1.106 36 D HN -0.153 nan 8.370 nan 0.000 0.493 37 T N -0.814 113.815 114.554 0.124 0.000 2.985 37 T HA -0.117 4.257 4.350 0.040 0.000 0.266 37 T C 1.626 176.385 174.700 0.099 0.000 1.076 37 T CA 1.232 63.456 62.100 0.207 0.000 1.135 37 T CB -0.091 68.974 68.868 0.327 0.000 0.890 37 T HN 0.479 nan 8.240 nan 0.000 0.480 38 K N 1.434 121.870 120.400 0.060 0.000 2.032 38 K HA -0.074 4.270 4.320 0.040 0.000 0.209 38 K C 2.006 178.598 176.600 -0.014 0.000 1.048 38 K CA 1.407 57.713 56.287 0.032 0.000 0.927 38 K CB -0.790 31.723 32.500 0.022 0.000 0.712 38 K HN 0.111 nan 8.250 nan 0.000 0.441 39 V N 1.016 120.902 119.914 -0.047 0.000 2.307 39 V HA -0.169 3.975 4.120 0.040 0.000 0.245 39 V C 2.302 178.281 176.094 -0.192 0.000 1.045 39 V CA 1.743 63.983 62.300 -0.100 0.000 1.024 39 V CB -0.322 31.444 31.823 -0.095 0.000 0.651 39 V HN 0.339 nan 8.190 nan 0.000 0.449 40 L N 0.417 121.489 121.223 -0.253 0.000 2.141 40 L HA -0.114 4.250 4.340 0.040 0.000 0.209 40 L C 2.707 179.342 176.870 -0.390 0.000 1.094 40 L CA 1.626 56.151 54.840 -0.525 0.000 0.763 40 L CB -0.672 41.001 42.059 -0.643 0.000 0.908 40 L HN 0.536 nan 8.230 nan 0.000 0.437 41 S N -1.177 114.495 115.700 -0.047 0.000 2.383 41 S HA -0.181 4.312 4.470 0.040 0.000 0.227 41 S C 1.968 176.578 174.600 0.017 0.000 1.026 41 S CA 1.688 59.947 58.200 0.099 0.000 0.981 41 S CB -0.535 62.765 63.200 0.168 0.000 0.818 41 S HN 0.336 nan 8.310 nan 0.000 0.472 42 T N 2.143 116.670 114.554 -0.044 0.000 2.746 42 T HA 0.060 4.434 4.350 0.040 0.000 0.267 42 T C 1.655 176.299 174.700 -0.094 0.000 1.039 42 T CA 1.499 63.574 62.100 -0.042 0.000 1.142 42 T CB -0.441 68.399 68.868 -0.047 0.000 0.866 42 T HN 0.318 nan 8.240 nan 0.000 0.444 43 I N 0.577 120.998 120.570 -0.247 0.000 2.179 43 I HA -0.066 4.128 4.170 0.040 0.000 0.242 43 I C 1.773 177.711 176.117 -0.299 0.000 1.088 43 I CA 1.229 62.332 61.300 -0.329 0.000 1.357 43 I CB -0.470 37.219 38.000 -0.518 0.000 1.051 43 I HN 0.157 nan 8.210 nan 0.000 0.409 44 F N 0.362 120.174 119.950 -0.230 0.000 2.171 44 F HA -0.154 4.396 4.527 0.038 0.000 0.300 44 F C 2.529 178.253 175.800 -0.127 0.000 1.090 44 F CA 0.957 58.691 58.000 -0.443 0.000 1.293 44 F CB -0.981 37.475 39.000 -0.907 0.000 1.013 44 F HN 0.078 nan 8.300 nan 0.000 0.486 45 E N 0.615 120.903 120.200 0.147 0.000 2.038 45 E HA -0.187 4.187 4.350 0.040 0.000 0.195 45 E C 2.372 179.106 176.600 0.222 0.000 1.000 45 E CA 1.302 57.831 56.400 0.215 0.000 0.803 45 E CB -0.626 29.166 29.700 0.152 0.000 0.750 45 E HN 0.365 nan 8.360 nan 0.000 0.448 46 L N -0.317 120.997 121.223 0.150 0.000 2.291 46 L HA -0.101 4.263 4.340 0.040 0.000 0.214 46 L C 2.365 179.332 176.870 0.161 0.000 1.120 46 L CA 0.384 55.308 54.840 0.141 0.000 0.799 46 L CB -0.334 41.775 42.059 0.082 0.000 0.925 46 L HN 0.040 nan 8.230 nan 0.000 0.446 47 F N 0.233 120.198 119.950 0.024 0.000 2.325 47 F HA -0.112 4.437 4.527 0.037 0.000 0.299 47 F C 2.378 178.213 175.800 0.058 0.000 1.090 47 F CA 1.135 59.151 58.000 0.027 0.000 1.392 47 F CB 0.056 39.074 39.000 0.029 0.000 1.053 47 F HN -0.080 nan 8.300 nan 0.000 0.521 48 S N -0.115 115.673 115.700 0.146 0.000 2.478 48 S HA 0.019 4.513 4.470 0.040 0.000 0.222 48 S C 1.852 176.381 174.600 -0.119 0.000 1.008 48 S CA 0.079 58.310 58.200 0.053 0.000 0.928 48 S CB -0.096 63.235 63.200 0.219 0.000 0.781 48 S HN 0.322 nan 8.310 nan 0.000 0.518 49 R N 1.662 122.150 120.500 -0.020 0.000 2.122 49 R HA -0.120 4.244 4.340 0.040 0.000 0.236 49 R C -0.729 175.496 176.300 -0.126 0.000 1.129 49 R CA 1.987 58.074 56.100 -0.023 0.000 0.925 49 R CB -1.845 28.579 30.300 0.206 0.000 0.850 49 R HN 0.340 nan 8.270 nan 0.000 0.431 50 P HA -0.135 nan 4.420 nan 0.000 0.216 50 P C 1.297 178.512 177.300 -0.141 0.000 1.153 50 P CA 1.404 64.439 63.100 -0.109 0.000 0.848 50 P CB -0.149 31.479 31.700 -0.121 0.000 0.787 51 I N -0.729 119.731 120.570 -0.183 0.000 2.091 51 I HA -0.268 3.926 4.170 0.040 0.000 0.239 51 I C 2.537 178.559 176.117 -0.159 0.000 1.061 51 I CA 1.628 62.832 61.300 -0.161 0.000 1.317 51 I CB -0.920 36.978 38.000 -0.170 0.000 1.031 51 I HN -0.181 nan 8.210 nan 0.000 0.401 52 I N 0.661 121.088 120.570 -0.238 0.000 2.151 52 I HA -0.362 3.832 4.170 0.040 0.000 0.243 52 I C 2.337 178.338 176.117 -0.193 0.000 1.080 52 I CA 2.073 63.202 61.300 -0.286 0.000 1.339 52 I CB -0.559 37.070 38.000 -0.618 0.000 1.039 52 I HN 0.341 nan 8.210 nan 0.000 0.409 53 N N 0.715 119.315 118.700 -0.167 0.000 2.188 53 N HA -0.230 4.534 4.740 0.040 0.000 0.184 53 N C 1.816 177.303 175.510 -0.038 0.000 1.018 53 N CA 1.203 54.212 53.050 -0.069 0.000 0.858 53 N CB -0.016 38.451 38.487 -0.033 0.000 0.989 53 N HN 0.194 nan 8.380 nan 0.000 0.426 54 K N 0.273 120.642 120.400 -0.051 0.000 1.985 54 K HA -0.096 4.248 4.320 0.040 0.000 0.210 54 K C 1.626 178.227 176.600 0.003 0.000 1.047 54 K CA 1.349 57.620 56.287 -0.026 0.000 0.932 54 K CB -0.124 32.353 32.500 -0.039 0.000 0.716 54 K HN 0.085 nan 8.250 nan 0.000 0.439 55 I N 1.485 122.054 120.570 -0.001 0.000 2.252 55 I HA -0.169 4.025 4.170 0.040 0.000 0.245 55 I C 2.552 178.737 176.117 0.113 0.000 1.102 55 I CA 1.505 62.840 61.300 0.058 0.000 1.385 55 I CB -1.652 36.352 38.000 0.006 0.000 1.064 55 I HN 0.330 nan 8.210 nan 0.000 0.414 56 A N 0.633 123.478 122.820 0.042 0.000 1.902 56 A HA -0.193 4.151 4.320 0.040 0.000 0.217 56 A C 2.223 179.906 177.584 0.164 0.000 1.181 56 A CA 1.418 53.506 52.037 0.084 0.000 0.623 56 A CB -0.582 18.432 19.000 0.024 0.000 0.818 56 A HN 0.485 nan 8.150 nan 0.000 0.443 57 E N -0.373 119.879 120.200 0.086 0.000 2.153 57 E HA -0.204 4.170 4.350 0.040 0.000 0.194 57 E C 2.028 178.662 176.600 0.057 0.000 0.988 57 E CA 1.170 57.603 56.400 0.056 0.000 0.811 57 E CB -0.176 29.535 29.700 0.019 0.000 0.746 57 E HN 0.672 nan 8.360 nan 0.000 0.466 58 K N 0.786 121.227 120.400 0.068 0.000 2.147 58 K HA -0.156 4.188 4.320 0.040 0.000 0.205 58 K C 1.266 177.822 176.600 -0.072 0.000 1.049 58 K CA 1.157 57.441 56.287 -0.005 0.000 0.936 58 K CB 0.041 32.538 32.500 -0.004 0.000 0.722 58 K HN 0.288 nan 8.250 nan 0.000 0.446 59 H N -1.152 117.971 119.070 0.088 0.000 2.520 59 H HA 0.118 4.698 4.556 0.040 0.000 0.284 59 H C 0.540 175.944 175.328 0.127 0.000 1.037 59 H CA 0.556 56.689 56.048 0.142 0.000 1.168 59 H CB 0.901 30.805 29.762 0.235 0.000 1.497 59 H HN 0.530 nan 8.280 nan 0.000 0.547 60 G N 0.995 109.871 108.800 0.126 0.000 2.149 60 G HA2 -0.284 3.700 3.960 0.040 0.000 0.235 60 G HA3 -0.284 3.700 3.960 0.040 0.000 0.235 60 G C -0.581 174.232 174.900 -0.144 0.000 1.018 60 G CA -0.244 44.837 45.100 -0.032 0.000 0.728 60 G HN 0.351 nan 8.290 nan 0.000 0.508 61 Y N -0.390 119.877 120.300 -0.053 0.000 2.330 61 Y HA 0.636 5.210 4.550 0.041 0.000 0.336 61 Y C 1.229 177.018 175.900 -0.185 0.000 1.036 61 Y CA -0.969 57.055 58.100 -0.126 0.000 1.125 61 Y CB 0.965 39.379 38.460 -0.076 0.000 1.194 61 Y HN 0.174 nan 8.280 nan 0.000 0.469 62 I N 3.563 123.989 120.570 -0.241 0.000 2.638 62 I HA 0.184 4.378 4.170 0.040 0.000 0.286 62 I C -0.513 175.528 176.117 -0.127 0.000 1.088 62 I CA -0.397 60.740 61.300 -0.271 0.000 1.397 62 I CB 0.610 38.289 38.000 -0.535 0.000 1.414 62 I HN 0.210 nan 8.210 nan 0.000 0.566 63 V N 5.792 125.703 119.914 -0.005 0.000 2.417 63 V HA 0.348 4.492 4.120 0.040 0.000 0.291 63 V C -0.205 175.979 176.094 0.149 0.000 1.024 63 V CA -0.574 61.791 62.300 0.108 0.000 0.861 63 V CB 1.404 33.312 31.823 0.141 0.000 0.985 63 V HN 0.684 nan 8.190 nan 0.000 0.436 64 E N 3.735 124.061 120.200 0.211 0.000 2.224 64 E HA 0.467 4.841 4.350 0.040 0.000 0.265 64 E C -1.011 175.656 176.600 0.111 0.000 0.878 64 E CA -0.623 55.894 56.400 0.194 0.000 0.759 64 E CB 2.663 32.548 29.700 0.309 0.000 1.164 64 E HN 0.695 nan 8.360 nan 0.000 0.414 65 E N 2.567 122.776 120.200 0.015 0.000 2.250 65 E HA 0.343 4.717 4.350 0.040 0.000 0.265 65 E C -2.293 174.258 176.600 -0.082 0.000 1.033 65 E CA -2.167 54.151 56.400 -0.136 0.000 0.888 65 E CB 0.528 30.111 29.700 -0.196 0.000 1.151 65 E HN 0.201 nan 8.360 nan 0.000 0.412 66 P HA -0.088 nan 4.420 nan 0.000 0.267 66 P C 0.145 177.387 177.300 -0.097 0.000 1.200 66 P CA 0.123 63.172 63.100 -0.084 0.000 0.772 66 P CB 0.536 32.206 31.700 -0.049 0.000 0.855 67 K N 1.550 121.869 120.400 -0.135 0.000 2.335 67 K HA 0.074 4.418 4.320 0.040 0.000 0.195 67 K C 0.239 176.757 176.600 -0.137 0.000 1.058 67 K CA 0.837 57.052 56.287 -0.120 0.000 0.988 67 K CB 0.153 32.579 32.500 -0.123 0.000 0.880 67 K HN 0.496 nan 8.250 nan 0.000 0.513 68 Q N 1.069 120.734 119.800 -0.224 0.000 2.306 68 Q HA 0.344 4.708 4.340 0.040 0.000 0.265 68 Q C -1.124 174.824 176.000 -0.086 0.000 1.022 68 Q CA -0.701 54.980 55.803 -0.204 0.000 0.853 68 Q CB 2.381 30.886 28.738 -0.388 0.000 1.327 68 Q HN 0.072 nan 8.270 nan 0.000 0.449 69 E N 1.673 121.878 120.200 0.009 0.000 2.392 69 E HA -0.004 4.370 4.350 0.040 0.000 0.259 69 E C -0.197 176.510 176.600 0.179 0.000 1.108 69 E CA 0.198 56.639 56.400 0.068 0.000 0.916 69 E CB 0.427 30.155 29.700 0.047 0.000 0.989 69 E HN 0.698 nan 8.360 nan 0.000 0.432 70 N N 2.057 120.847 118.700 0.151 0.000 2.754 70 N HA -0.252 4.512 4.740 0.040 0.000 0.248 70 N C -1.811 173.814 175.510 0.192 0.000 1.093 70 N CA 1.187 54.328 53.050 0.152 0.000 0.699 70 N CB -2.160 36.389 38.487 0.103 0.000 1.016 70 N HN 0.559 nan 8.380 nan 0.000 0.552 71 H N -0.175 118.944 119.070 0.082 0.000 2.609 71 H HA 0.235 4.812 4.556 0.035 0.000 0.344 71 H C -0.877 174.521 175.328 0.116 0.000 1.040 71 H CA -0.784 55.327 56.048 0.105 0.000 1.216 71 H CB 1.096 30.889 29.762 0.051 0.000 1.529 71 H HN 0.301 nan 8.280 nan 0.000 0.519 72 Y N 6.082 126.424 120.300 0.069 0.000 2.307 72 Y HA 0.297 4.866 4.550 0.032 0.000 0.324 72 Y C -2.663 173.172 175.900 -0.109 0.000 1.238 72 Y CA -1.705 56.363 58.100 -0.053 0.000 1.280 72 Y CB 1.141 39.497 38.460 -0.174 0.000 1.248 72 Y HN 0.414 nan 8.280 nan 0.000 0.508 73 P HA 0.227 nan 4.420 nan 0.000 0.307 73 P C -0.508 176.579 177.300 -0.355 0.000 1.307 73 P CA -0.178 62.365 63.100 -0.929 0.000 0.814 73 P CB 1.612 32.480 31.700 -1.387 0.000 1.311 74 D N -0.768 119.477 120.400 -0.259 0.000 2.092 74 D HA -0.061 4.603 4.640 0.040 0.000 0.193 74 D C 0.173 176.052 176.300 -0.702 0.000 0.994 74 D CA 1.896 55.673 54.000 -0.372 0.000 0.828 74 D CB -0.352 40.337 40.800 -0.186 0.000 0.963 74 D HN 0.313 nan 8.370 nan 0.000 0.450 75 F N -0.205 119.708 119.950 -0.063 0.000 2.493 75 F HA 0.320 4.872 4.527 0.042 0.000 0.329 75 F C 0.170 175.946 175.800 -0.041 0.000 1.126 75 F CA -0.642 57.340 58.000 -0.029 0.000 0.937 75 F CB 2.182 41.173 39.000 -0.014 0.000 1.146 75 F HN -0.477 nan 8.300 nan 0.000 0.442 76 T N 5.215 119.877 114.554 0.181 0.000 2.788 76 T HA 0.562 4.936 4.350 0.040 0.000 0.296 76 T C -0.614 174.214 174.700 0.213 0.000 1.009 76 T CA -0.416 61.810 62.100 0.211 0.000 0.949 76 T CB 0.321 69.369 68.868 0.301 0.000 0.946 76 T HN 0.144 nan 8.240 nan 0.000 0.453 77 L N 5.238 126.529 121.223 0.113 0.000 2.309 77 L HA 0.667 5.031 4.340 0.040 0.000 0.282 77 L C -0.553 176.491 176.870 0.290 0.000 1.036 77 L CA -0.699 54.210 54.840 0.115 0.000 0.806 77 L CB 0.559 42.530 42.059 -0.146 0.000 1.220 77 L HN 0.690 nan 8.230 nan 0.000 0.429 78 Y N 0.174 120.591 120.300 0.195 0.000 2.521 78 Y HA 0.582 5.155 4.550 0.038 0.000 0.328 78 Y C -1.206 174.619 175.900 -0.126 0.000 1.151 78 Y CA -1.497 56.629 58.100 0.043 0.000 1.054 78 Y CB 1.059 39.398 38.460 -0.202 0.000 1.338 78 Y HN 0.413 nan 8.280 nan 0.000 0.453 79 K N 3.850 124.052 120.400 -0.330 0.000 2.218 79 K HA 0.285 4.629 4.320 0.040 0.000 0.276 79 K C -2.222 174.323 176.600 -0.092 0.000 1.022 79 K CA -1.701 54.359 56.287 -0.378 0.000 0.946 79 K CB 1.314 33.551 32.500 -0.439 0.000 1.000 79 K HN 0.431 nan 8.250 nan 0.000 0.468 80 P HA -0.119 nan 4.420 nan 0.000 0.225 80 P C 1.088 178.395 177.300 0.011 0.000 1.156 80 P CA 0.859 63.990 63.100 0.053 0.000 0.787 80 P CB 0.191 31.892 31.700 0.003 0.000 0.802 81 S N -1.148 114.526 115.700 -0.044 0.000 2.461 81 S HA -0.017 4.477 4.470 0.040 0.000 0.228 81 S C 0.882 175.453 174.600 -0.047 0.000 1.005 81 S CA 0.575 58.747 58.200 -0.047 0.000 0.942 81 S CB -0.624 62.538 63.200 -0.064 0.000 0.776 81 S HN 0.049 nan 8.310 nan 0.000 0.514 82 E N 1.959 122.126 120.200 -0.055 0.000 3.037 82 E HA 0.231 4.605 4.350 0.040 0.000 0.220 82 E C -2.269 174.292 176.600 -0.066 0.000 1.142 82 E CA -1.751 54.613 56.400 -0.060 0.000 0.888 82 E CB 1.650 31.306 29.700 -0.073 0.000 1.329 82 E HN 0.370 nan 8.360 nan 0.000 0.409 83 P HA -0.084 nan 4.420 nan 0.000 0.226 83 P C 0.381 177.527 177.300 -0.257 0.000 1.153 83 P CA 0.802 63.789 63.100 -0.188 0.000 0.777 83 P CB 0.410 32.013 31.700 -0.163 0.000 0.794 84 N N 0.012 118.608 118.700 -0.173 0.000 2.273 84 N HA 0.066 4.830 4.740 0.040 0.000 0.231 84 N C 0.429 175.845 175.510 -0.157 0.000 1.134 84 N CA -0.052 52.893 53.050 -0.175 0.000 0.856 84 N CB 0.520 38.944 38.487 -0.104 0.000 1.068 84 N HN 0.103 nan 8.380 nan 0.000 0.510 85 K N 0.999 121.309 120.400 -0.150 0.000 2.618 85 K HA 0.213 4.557 4.320 0.040 0.000 0.207 85 K C 0.206 176.738 176.600 -0.112 0.000 1.058 85 K CA -0.113 56.116 56.287 -0.097 0.000 1.086 85 K CB 0.810 33.291 32.500 -0.032 0.000 0.827 85 K HN 0.133 nan 8.250 nan 0.000 0.481 86 K N 1.182 121.418 120.400 -0.274 0.000 2.436 86 K HA 0.185 4.529 4.320 0.040 0.000 0.275 86 K C 0.262 176.720 176.600 -0.237 0.000 0.999 86 K CA 0.317 56.393 56.287 -0.352 0.000 0.980 86 K CB 0.715 32.661 32.500 -0.922 0.000 0.919 86 K HN 0.037 nan 8.250 nan 0.000 0.484 87 I N 1.768 122.232 120.570 -0.178 0.000 2.404 87 I HA 0.256 4.450 4.170 0.040 0.000 0.293 87 I C -0.206 175.788 176.117 -0.205 0.000 0.992 87 I CA -0.819 60.269 61.300 -0.353 0.000 1.149 87 I CB 1.883 39.452 38.000 -0.717 0.000 1.315 87 I HN 0.582 nan 8.210 nan 0.000 0.446 88 A N 8.018 130.648 122.820 -0.317 0.000 2.260 88 A HA 0.800 5.144 4.320 0.040 0.000 0.314 88 A C -0.572 176.879 177.584 -0.222 0.000 1.257 88 A CA -0.387 51.461 52.037 -0.315 0.000 0.871 88 A CB 0.360 19.006 19.000 -0.589 0.000 1.166 88 A HN 0.685 nan 8.150 nan 0.000 0.522 89 I N 2.188 122.702 120.570 -0.094 0.000 2.418 89 I HA 0.328 4.522 4.170 0.040 0.000 0.287 89 I C -1.093 175.107 176.117 0.137 0.000 1.008 89 I CA -0.479 60.877 61.300 0.093 0.000 1.104 89 I CB 2.104 40.206 38.000 0.169 0.000 1.264 89 I HN 0.513 nan 8.210 nan 0.000 0.438 90 D N 5.935 126.440 120.400 0.175 0.000 2.505 90 D HA 0.564 5.228 4.640 0.040 0.000 0.249 90 D C -0.763 175.660 176.300 0.205 0.000 1.082 90 D CA -0.286 53.831 54.000 0.195 0.000 0.839 90 D CB 1.964 42.932 40.800 0.279 0.000 1.317 90 D HN 0.164 nan 8.370 nan 0.000 0.497 91 I N 3.214 123.926 120.570 0.237 0.000 2.365 91 I HA 0.286 4.480 4.170 0.040 0.000 0.291 91 I C 0.112 176.363 176.117 0.223 0.000 1.004 91 I CA -0.280 61.165 61.300 0.243 0.000 1.311 91 I CB 0.707 38.912 38.000 0.343 0.000 1.401 91 I HN -0.055 nan 8.210 nan 0.000 0.491 92 K N 4.423 124.936 120.400 0.188 0.000 2.427 92 K HA 0.665 5.009 4.320 0.040 0.000 0.252 92 K C -0.832 175.989 176.600 0.368 0.000 0.931 92 K CA -0.679 55.754 56.287 0.244 0.000 0.793 92 K CB 2.092 34.697 32.500 0.176 0.000 1.211 92 K HN 0.494 nan 8.250 nan 0.000 0.426 93 T N 0.477 115.286 114.554 0.425 0.000 2.908 93 T HA 0.643 5.017 4.350 0.040 0.000 0.290 93 T C -0.494 174.421 174.700 0.359 0.000 1.034 93 T CA -0.472 61.908 62.100 0.467 0.000 1.010 93 T CB 2.078 71.251 68.868 0.509 0.000 1.068 93 T HN 0.556 nan 8.240 nan 0.000 0.481 94 T N 0.895 115.589 114.554 0.233 0.000 2.739 94 T HA 0.642 5.016 4.350 0.040 0.000 0.303 94 T C -1.998 172.575 174.700 -0.211 0.000 1.389 94 T CA -0.720 61.332 62.100 -0.080 0.000 1.001 94 T CB 0.957 69.457 68.868 -0.613 0.000 1.436 94 T HN 0.592 nan 8.240 nan 0.000 0.500 95 Y N -0.454 119.571 120.300 -0.457 0.000 2.630 95 Y HA 0.869 5.438 4.550 0.032 0.000 0.337 95 Y C -0.245 175.413 175.900 -0.402 0.000 1.051 95 Y CA -0.878 56.763 58.100 -0.765 0.000 1.121 95 Y CB 1.302 39.283 38.460 -0.799 0.000 1.299 95 Y HN 0.694 nan 8.280 nan 0.000 0.498 96 T N -1.333 113.109 114.554 -0.187 0.000 2.900 96 T HA 0.358 4.732 4.350 0.040 0.000 0.295 96 T C -0.251 174.522 174.700 0.122 0.000 1.044 96 T CA -0.928 61.125 62.100 -0.079 0.000 0.995 96 T CB 1.721 70.548 68.868 -0.068 0.000 1.072 96 T HN 0.741 nan 8.240 nan 0.000 0.473 97 N N 0.720 119.503 118.700 0.139 0.000 2.250 97 N HA 0.120 4.884 4.740 0.040 0.000 0.181 97 N C 0.064 175.621 175.510 0.079 0.000 1.017 97 N CA 0.937 54.065 53.050 0.130 0.000 0.866 97 N CB -0.012 38.548 38.487 0.123 0.000 0.985 97 N HN 0.542 nan 8.380 nan 0.000 0.429 98 K N -0.097 120.339 120.400 0.060 0.000 2.444 98 K HA 0.270 4.614 4.320 0.040 0.000 0.252 98 K C 0.164 176.787 176.600 0.038 0.000 0.993 98 K CA -0.497 55.819 56.287 0.048 0.000 0.847 98 K CB 1.520 34.048 32.500 0.046 0.000 1.340 98 K HN -0.170 nan 8.250 nan 0.000 0.446 99 E N 0.666 120.884 120.200 0.031 0.000 2.512 99 E HA -0.036 4.338 4.350 0.040 0.000 0.195 99 E C -0.346 176.276 176.600 0.037 0.000 1.083 99 E CA 0.567 56.978 56.400 0.019 0.000 0.873 99 E CB -0.158 29.546 29.700 0.006 0.000 0.897 99 E HN 0.459 nan 8.360 nan 0.000 0.514 100 N N 0.448 119.185 118.700 0.061 0.000 2.184 100 N HA 0.053 4.817 4.740 0.040 0.000 0.234 100 N C -0.360 175.272 175.510 0.203 0.000 1.282 100 N CA -0.118 52.988 53.050 0.094 0.000 0.877 100 N CB 0.976 39.487 38.487 0.039 0.000 1.184 100 N HN 0.082 nan 8.380 nan 0.000 0.510 101 E N 0.754 121.045 120.200 0.153 0.000 2.302 101 E HA 0.323 4.697 4.350 0.040 0.000 0.255 101 E C -0.358 176.217 176.600 -0.042 0.000 1.099 101 E CA -0.565 55.897 56.400 0.103 0.000 0.929 101 E CB 1.365 31.089 29.700 0.040 0.000 1.203 101 E HN -0.053 nan 8.360 nan 0.000 0.459 102 K N 1.349 121.616 120.400 -0.221 0.000 2.174 102 K HA 0.374 4.718 4.320 0.040 0.000 0.275 102 K C 0.002 176.524 176.600 -0.129 0.000 1.015 102 K CA -0.214 55.829 56.287 -0.407 0.000 0.933 102 K CB 0.680 32.705 32.500 -0.790 0.000 1.025 102 K HN 0.427 nan 8.250 nan 0.000 0.463 103 I N -0.984 119.538 120.570 -0.080 0.000 3.133 103 I HA 0.598 4.792 4.170 0.040 0.000 0.311 103 I C -0.756 175.389 176.117 0.046 0.000 1.072 103 I CA -1.093 60.123 61.300 -0.139 0.000 1.015 103 I CB 1.942 39.728 38.000 -0.357 0.000 1.233 103 I HN 0.527 nan 8.210 nan 0.000 0.473 104 K N 1.165 121.437 120.400 -0.213 0.000 2.568 104 K HA 0.593 4.937 4.320 0.040 0.000 0.273 104 K C -2.303 174.097 176.600 -0.335 0.000 0.951 104 K CA -0.655 55.628 56.287 -0.007 0.000 0.854 104 K CB 1.987 34.542 32.500 0.090 0.000 1.424 104 K HN 0.596 nan 8.250 nan 0.000 0.427 105 F N 0.353 120.395 119.950 0.152 0.000 2.611 105 F HA 0.449 4.994 4.527 0.031 0.000 0.324 105 F C -0.137 175.726 175.800 0.105 0.000 1.061 105 F CA -0.741 57.330 58.000 0.117 0.000 0.954 105 F CB 2.571 41.667 39.000 0.159 0.000 1.301 105 F HN 0.594 nan 8.300 nan 0.000 0.482 106 T N 0.328 115.053 114.554 0.285 0.000 2.749 106 T HA 0.498 4.872 4.350 0.040 0.000 0.287 106 T C -0.127 174.673 174.700 0.167 0.000 0.970 106 T CA -0.606 61.593 62.100 0.164 0.000 0.980 106 T CB 0.687 69.621 68.868 0.109 0.000 0.924 106 T HN 0.550 nan 8.240 nan 0.000 0.456 107 L N 2.825 124.101 121.223 0.088 0.000 2.912 107 L HA 0.479 4.843 4.340 0.040 0.000 0.240 107 L C 1.232 178.119 176.870 0.028 0.000 1.262 107 L CA -0.318 54.572 54.840 0.083 0.000 1.058 107 L CB -0.745 41.353 42.059 0.064 0.000 1.383 107 L HN 1.224 nan 8.230 nan 0.000 0.512 108 G N -0.626 108.181 108.800 0.011 0.000 2.662 108 G HA2 -0.074 3.910 3.960 0.040 0.000 0.686 108 G HA3 -0.074 3.910 3.960 0.040 0.000 0.686 108 G C 0.076 174.864 174.900 -0.186 0.000 1.271 108 G CA -0.732 44.346 45.100 -0.036 0.000 0.816 108 G HN 0.368 nan 8.290 nan 0.000 0.608 109 G N -0.783 107.854 108.800 -0.273 0.000 2.664 109 G HA2 0.540 4.524 3.960 0.040 0.000 0.242 109 G HA3 0.540 4.524 3.960 0.040 0.000 0.242 109 G C 0.614 175.249 174.900 -0.442 0.000 1.225 109 G CA 0.750 45.612 45.100 -0.397 0.000 0.849 109 G HN 1.917 nan 8.290 nan 0.000 0.581 110 Y N -2.296 117.810 120.300 -0.323 0.000 2.481 110 Y HA 0.326 4.904 4.550 0.045 0.000 0.247 110 Y C 1.647 177.404 175.900 -0.238 0.000 1.151 110 Y CA 0.172 58.103 58.100 -0.281 0.000 1.238 110 Y CB -0.221 38.191 38.460 -0.080 0.000 1.179 110 Y HN 0.465 nan 8.280 nan 0.000 0.524 111 T N -3.371 111.019 114.554 -0.274 0.000 3.043 111 T HA 0.256 4.630 4.350 0.040 0.000 0.272 111 T C 1.056 175.603 174.700 -0.255 0.000 0.990 111 T CA 0.378 62.367 62.100 -0.185 0.000 0.897 111 T CB -0.340 68.430 68.868 -0.162 0.000 1.111 111 T HN 0.326 nan 8.240 nan 0.000 0.529 112 S N 2.251 117.703 115.700 -0.413 0.000 2.720 112 S HA 0.240 4.734 4.470 0.040 0.000 0.161 112 S C 1.522 175.905 174.600 -0.363 0.000 0.936 112 S CA 0.208 58.191 58.200 -0.361 0.000 1.419 112 S CB -1.152 61.839 63.200 -0.349 0.000 0.608 112 S HN 0.367 nan 8.310 nan 0.000 0.465 113 F N 2.440 122.287 119.950 -0.172 0.000 2.333 113 F HA 0.198 4.744 4.527 0.032 0.000 0.300 113 F C 2.188 177.714 175.800 -0.458 0.000 1.083 113 F CA 0.447 58.338 58.000 -0.181 0.000 1.395 113 F CB -1.036 37.948 39.000 -0.026 0.000 1.056 113 F HN 0.397 nan 8.300 nan 0.000 0.529 114 I N -0.486 119.662 120.570 -0.703 0.000 2.928 114 I HA 0.042 4.236 4.170 0.040 0.000 0.266 114 I C 1.784 177.666 176.117 -0.392 0.000 1.234 114 I CA 0.998 61.890 61.300 -0.679 0.000 1.483 114 I CB -0.242 37.416 38.000 -0.570 0.000 1.097 114 I HN 0.097 nan 8.210 nan 0.000 0.455 115 R N 0.632 120.969 120.500 -0.270 0.000 2.446 115 R HA 0.269 4.633 4.340 0.040 0.000 0.254 115 R C -0.089 176.160 176.300 -0.085 0.000 0.918 115 R CA -0.099 55.917 56.100 -0.141 0.000 1.069 115 R CB 0.217 30.459 30.300 -0.097 0.000 1.194 115 R HN 0.276 nan 8.270 nan 0.000 0.534 116 N N 0.542 119.192 118.700 -0.083 0.000 2.500 116 N HA 0.041 4.805 4.740 0.040 0.000 0.291 116 N C -0.289 175.256 175.510 0.058 0.000 1.092 116 N CA -0.199 52.847 53.050 -0.007 0.000 0.890 116 N CB 1.451 39.934 38.487 -0.006 0.000 1.466 116 N HN -0.201 nan 8.380 nan 0.000 0.507 117 N N 1.645 120.410 118.700 0.107 0.000 2.091 117 N HA -0.175 4.589 4.740 0.040 0.000 0.193 117 N C 0.839 176.498 175.510 0.248 0.000 1.021 117 N CA 2.541 55.718 53.050 0.212 0.000 0.862 117 N CB 0.156 38.757 38.487 0.190 0.000 1.018 117 N HN 0.711 nan 8.380 nan 0.000 0.429 118 T N -3.539 111.119 114.554 0.173 0.000 3.174 118 T HA 0.217 4.591 4.350 0.040 0.000 0.269 118 T C 0.281 175.061 174.700 0.133 0.000 1.017 118 T CA -0.487 61.715 62.100 0.170 0.000 0.899 118 T CB 0.237 69.181 68.868 0.127 0.000 1.077 118 T HN -0.037 nan 8.240 nan 0.000 0.552 119 K N 2.232 122.704 120.400 0.120 0.000 2.262 119 K HA 0.236 4.580 4.320 0.040 0.000 0.282 119 K C -0.437 176.196 176.600 0.055 0.000 1.066 119 K CA -0.167 56.149 56.287 0.048 0.000 0.901 119 K CB 0.118 32.623 32.500 0.007 0.000 1.089 119 K HN 0.293 nan 8.250 nan 0.000 0.476 120 N N 2.027 120.639 118.700 -0.146 0.000 2.740 120 N HA -0.247 4.516 4.740 0.040 0.000 0.248 120 N C -0.965 174.530 175.510 -0.026 0.000 1.062 120 N CA 0.736 53.596 53.050 -0.316 0.000 0.704 120 N CB -1.053 37.391 38.487 -0.071 0.000 0.968 120 N HN 0.561 nan 8.380 nan 0.000 0.547 121 I N -1.248 119.347 120.570 0.041 0.000 2.656 121 I HA 0.275 4.469 4.170 0.040 0.000 0.292 121 I C 1.085 177.393 176.117 0.319 0.000 1.144 121 I CA -0.952 60.473 61.300 0.208 0.000 1.038 121 I CB 1.497 39.632 38.000 0.226 0.000 1.244 121 I HN -0.161 nan 8.210 nan 0.000 0.420 122 V N 6.567 126.649 119.914 0.280 0.000 2.287 122 V HA -0.191 3.953 4.120 0.040 0.000 0.248 122 V C 0.103 176.199 176.094 0.004 0.000 1.053 122 V CA 1.674 64.066 62.300 0.154 0.000 1.027 122 V CB -0.863 31.034 31.823 0.124 0.000 0.646 122 V HN 0.610 nan 8.190 nan 0.000 0.447 123 Y N -1.751 118.693 120.300 0.239 0.000 2.524 123 Y HA 0.526 5.100 4.550 0.039 0.000 0.344 123 Y C -2.393 173.667 175.900 0.266 0.000 1.012 123 Y CA -3.231 54.951 58.100 0.138 0.000 1.068 123 Y CB 0.905 39.306 38.460 -0.098 0.000 1.249 123 Y HN -0.072 nan 8.280 nan 0.000 0.468 124 P HA -0.109 nan 4.420 nan 0.000 0.263 124 P C 0.576 178.137 177.300 0.435 0.000 1.175 124 P CA 0.549 63.841 63.100 0.319 0.000 0.761 124 P CB 0.333 32.160 31.700 0.211 0.000 0.794 125 F N 4.252 124.405 119.950 0.337 0.000 2.120 125 F HA -0.273 4.277 4.527 0.037 0.000 0.300 125 F C 1.677 177.707 175.800 0.385 0.000 1.095 125 F CA 2.341 60.583 58.000 0.405 0.000 1.249 125 F CB -0.333 38.858 39.000 0.319 0.000 0.995 125 F HN 0.334 nan 8.300 nan 0.000 0.480 126 D N -0.552 120.049 120.400 0.335 0.000 2.392 126 D HA -0.177 4.487 4.640 0.040 0.000 0.228 126 D C 1.529 177.854 176.300 0.041 0.000 1.003 126 D CA 0.820 54.922 54.000 0.170 0.000 0.917 126 D CB -1.017 39.894 40.800 0.186 0.000 0.890 126 D HN 0.482 nan 8.370 nan 0.000 0.532 127 Q N -1.134 118.664 119.800 -0.003 0.000 2.451 127 Q HA 0.040 4.404 4.340 0.040 0.000 0.206 127 Q C -0.355 175.429 176.000 -0.360 0.000 0.947 127 Q CA 0.213 55.899 55.803 -0.196 0.000 0.937 127 Q CB 0.145 28.718 28.738 -0.275 0.000 1.025 127 Q HN 0.402 nan 8.270 nan 0.000 0.511 128 Y N 0.289 120.446 120.300 -0.237 0.000 2.320 128 Y HA 0.158 4.734 4.550 0.043 0.000 0.334 128 Y C 1.114 176.814 175.900 -0.332 0.000 1.055 128 Y CA -0.681 57.204 58.100 -0.359 0.000 1.143 128 Y CB 0.767 38.885 38.460 -0.570 0.000 1.193 128 Y HN 0.026 nan 8.280 nan 0.000 0.477 129 I N -0.451 120.030 120.570 -0.149 0.000 3.968 129 I HA 0.666 4.859 4.170 0.040 0.000 0.328 129 I C 0.350 176.414 176.117 -0.088 0.000 1.290 129 I CA -0.005 61.243 61.300 -0.087 0.000 1.163 129 I CB 0.378 38.347 38.000 -0.053 0.000 1.024 129 I HN 0.429 nan 8.210 nan 0.000 0.413 130 A N 0.862 123.528 122.820 -0.258 0.000 2.574 130 A HA 0.695 5.039 4.320 0.040 0.000 0.297 130 A C -1.379 175.877 177.584 -0.547 0.000 1.062 130 A CA -0.392 51.489 52.037 -0.260 0.000 0.686 130 A CB 0.978 19.782 19.000 -0.326 0.000 1.285 130 A HN 0.369 nan 8.150 nan 0.000 0.403 131 H N 1.488 120.543 119.070 -0.025 0.000 3.036 131 H HA 0.252 4.831 4.556 0.039 0.000 0.295 131 H C -1.532 173.926 175.328 0.217 0.000 1.124 131 H CA -0.301 55.781 56.048 0.056 0.000 1.507 131 H CB 0.608 30.492 29.762 0.204 0.000 1.591 131 H HN 0.672 nan 8.280 nan 0.000 0.510 132 W N 2.933 124.299 121.300 0.110 0.000 2.449 132 W HA 0.379 5.060 4.660 0.036 0.000 0.331 132 W C 0.098 176.655 176.519 0.064 0.000 1.119 132 W CA -0.872 56.503 57.345 0.051 0.000 1.240 132 W CB 0.934 30.383 29.460 -0.017 0.000 1.251 132 W HN 0.316 nan 8.180 nan 0.000 0.576 133 I N 4.048 124.777 120.570 0.266 0.000 2.378 133 I HA 0.309 4.503 4.170 0.040 0.000 0.291 133 I C -0.188 175.924 176.117 -0.008 0.000 0.992 133 I CA -1.314 60.064 61.300 0.130 0.000 1.154 133 I CB 1.124 39.173 38.000 0.081 0.000 1.315 133 I HN 0.185 nan 8.210 nan 0.000 0.448 134 I N 5.272 125.795 120.570 -0.078 0.000 2.307 134 I HA 0.352 4.546 4.170 0.040 0.000 0.289 134 I C 0.726 176.523 176.117 -0.534 0.000 1.021 134 I CA -0.128 60.997 61.300 -0.292 0.000 1.224 134 I CB 1.496 39.392 38.000 -0.173 0.000 1.376 134 I HN 0.630 nan 8.210 nan 0.000 0.470 135 G N 5.809 113.895 108.800 -1.190 0.000 2.335 135 G HA2 0.505 4.489 3.960 0.040 0.000 0.316 135 G HA3 0.505 4.489 3.960 0.040 0.000 0.316 135 G C -1.363 172.958 174.900 -0.965 0.000 1.129 135 G CA -0.206 44.077 45.100 -1.362 0.000 0.899 135 G HN 0.366 nan 8.290 nan 0.000 0.448 136 Y N 1.279 121.415 120.300 -0.272 0.000 2.352 136 Y HA 0.475 5.048 4.550 0.040 0.000 0.339 136 Y C 0.066 175.932 175.900 -0.057 0.000 0.992 136 Y CA -0.625 57.319 58.100 -0.260 0.000 1.100 136 Y CB 2.598 40.757 38.460 -0.502 0.000 1.192 136 Y HN 0.357 nan 8.280 nan 0.000 0.458 137 V N 4.900 124.841 119.914 0.044 0.000 2.487 137 V HA 0.437 4.581 4.120 0.040 0.000 0.298 137 V C -1.013 175.079 176.094 -0.003 0.000 1.028 137 V CA -1.154 61.152 62.300 0.011 0.000 0.860 137 V CB 0.727 32.541 31.823 -0.014 0.000 0.991 137 V HN 0.643 nan 8.190 nan 0.000 0.427 138 Y N 1.062 121.368 120.300 0.010 0.000 2.536 138 Y HA 0.838 5.407 4.550 0.032 0.000 0.347 138 Y C -0.080 175.894 175.900 0.123 0.000 1.000 138 Y CA -1.089 57.036 58.100 0.042 0.000 1.051 138 Y CB 1.557 40.084 38.460 0.112 0.000 1.259 138 Y HN 0.447 nan 8.280 nan 0.000 0.468 139 T N 4.189 118.864 114.554 0.203 0.000 2.743 139 T HA 0.383 4.757 4.350 0.040 0.000 0.293 139 T C 0.013 174.896 174.700 0.305 0.000 0.945 139 T CA -0.804 61.384 62.100 0.147 0.000 1.030 139 T CB 0.227 69.163 68.868 0.114 0.000 0.912 139 T HN 0.553 nan 8.240 nan 0.000 0.483 140 R N 1.534 122.178 120.500 0.240 0.000 2.734 140 R HA 0.288 4.652 4.340 0.040 0.000 0.266 140 R C 0.582 176.986 176.300 0.173 0.000 1.044 140 R CA -0.463 55.803 56.100 0.277 0.000 1.128 140 R CB 0.279 30.656 30.300 0.128 0.000 1.010 140 R HN 0.560 nan 8.270 nan 0.000 0.461 141 V N -0.375 119.619 119.914 0.133 0.000 2.834 141 V HA 0.297 4.441 4.120 0.040 0.000 0.301 141 V C 1.230 177.352 176.094 0.046 0.000 1.066 141 V CA 0.013 62.355 62.300 0.070 0.000 1.052 141 V CB 1.282 33.121 31.823 0.027 0.000 1.021 141 V HN 0.916 nan 8.190 nan 0.000 0.480 142 A N 2.030 124.870 122.820 0.033 0.000 2.015 142 A HA 0.007 4.351 4.320 0.040 0.000 0.219 142 A C 1.573 179.165 177.584 0.014 0.000 1.163 142 A CA 1.640 53.691 52.037 0.023 0.000 0.646 142 A CB -0.645 18.367 19.000 0.020 0.000 0.806 142 A HN 1.055 nan 8.150 nan 0.000 0.448 143 T N -0.160 114.400 114.554 0.009 0.000 2.870 143 T HA 0.281 4.655 4.350 0.040 0.000 0.300 143 T C 0.560 175.261 174.700 0.002 0.000 0.989 143 T CA -0.210 61.892 62.100 0.003 0.000 1.139 143 T CB 0.109 68.975 68.868 -0.002 0.000 0.920 143 T HN 0.373 nan 8.240 nan 0.000 0.537 144 R N 3.607 124.107 120.500 0.000 0.000 2.696 144 R HA 0.256 4.620 4.340 0.040 0.000 0.355 144 R C 0.092 176.391 176.300 -0.002 0.000 1.138 144 R CA -0.018 56.080 56.100 -0.002 0.000 1.059 144 R CB 0.257 30.555 30.300 -0.003 0.000 1.380 144 R HN 0.465 nan 8.270 nan 0.000 0.578 145 K N 0.329 120.728 120.400 -0.002 0.000 3.350 145 K HA 0.182 4.526 4.320 0.040 0.000 0.167 145 K C -0.736 175.865 176.600 0.002 0.000 1.058 145 K CA -0.149 56.138 56.287 -0.000 0.000 0.783 145 K CB 1.313 33.814 32.500 0.001 0.000 0.872 145 K HN 0.046 nan 8.250 nan 0.000 0.561 146 S N 0.245 115.945 115.700 -0.000 0.000 2.563 146 S HA -0.052 4.441 4.470 0.040 0.000 0.269 146 S C 0.565 175.178 174.600 0.022 0.000 1.364 146 S CA -0.262 57.940 58.200 0.003 0.000 1.010 146 S CB 0.971 64.166 63.200 -0.007 0.000 0.877 146 S HN 0.365 nan 8.310 nan 0.000 0.549 147 S N -0.194 115.534 115.700 0.047 0.000 2.573 147 S HA 0.037 4.531 4.470 0.040 0.000 0.297 147 S C 0.462 175.092 174.600 0.049 0.000 1.280 147 S CA -0.179 58.068 58.200 0.079 0.000 1.061 147 S CB -0.351 62.973 63.200 0.207 0.000 0.812 147 S HN 0.574 nan 8.310 nan 0.000 0.500 148 L N 4.141 125.371 121.223 0.012 0.000 3.014 148 L HA 0.316 4.680 4.340 0.040 0.000 0.263 148 L C 0.553 177.400 176.870 -0.039 0.000 1.207 148 L CA -0.227 54.613 54.840 -0.001 0.000 1.017 148 L CB -0.086 41.971 42.059 -0.003 0.000 1.360 148 L HN 0.616 nan 8.230 nan 0.000 0.560 149 K N -0.613 119.725 120.400 -0.104 0.000 2.378 149 K HA 0.660 5.004 4.320 0.040 0.000 0.244 149 K C -0.453 175.941 176.600 -0.344 0.000 1.039 149 K CA -0.560 55.598 56.287 -0.216 0.000 0.863 149 K CB 1.805 34.137 32.500 -0.279 0.000 1.326 149 K HN -0.111 nan 8.250 nan 0.000 0.460 150 T N -1.763 112.542 114.554 -0.415 0.000 2.944 150 T HA 0.536 4.910 4.350 0.040 0.000 0.284 150 T C -0.670 173.671 174.700 -0.598 0.000 1.010 150 T CA -0.450 61.373 62.100 -0.462 0.000 1.025 150 T CB 0.448 69.011 68.868 -0.508 0.000 1.079 150 T HN 0.496 nan 8.240 nan 0.000 0.516 151 Y N 0.171 120.358 120.300 -0.188 0.000 2.633 151 Y HA 0.555 5.128 4.550 0.038 0.000 0.339 151 Y C 0.372 176.202 175.900 -0.116 0.000 1.045 151 Y CA -1.243 56.785 58.100 -0.120 0.000 1.098 151 Y CB 1.703 40.112 38.460 -0.085 0.000 1.296 151 Y HN 1.012 nan 8.280 nan 0.000 0.494 152 N N -0.713 118.054 118.700 0.111 0.000 2.485 152 N HA 0.294 5.058 4.740 0.040 0.000 0.280 152 N C 0.136 175.676 175.510 0.049 0.000 1.205 152 N CA -0.496 52.580 53.050 0.043 0.000 0.959 152 N CB 0.945 39.445 38.487 0.022 0.000 1.206 152 N HN 0.672 nan 8.380 nan 0.000 0.545 153 I N 0.237 120.822 120.570 0.026 0.000 2.264 153 I HA -0.228 3.966 4.170 0.040 0.000 0.248 153 I C 1.258 177.385 176.117 0.016 0.000 1.111 153 I CA 0.982 62.294 61.300 0.020 0.000 1.382 153 I CB -0.321 37.690 38.000 0.017 0.000 1.060 153 I HN 0.593 nan 8.210 nan 0.000 0.418 154 N N 0.531 119.243 118.700 0.020 0.000 2.521 154 N HA -0.086 4.678 4.740 0.040 0.000 0.188 154 N C 0.804 176.324 175.510 0.017 0.000 1.146 154 N CA 0.717 53.777 53.050 0.016 0.000 0.893 154 N CB 0.046 38.542 38.487 0.016 0.000 0.975 154 N HN 0.545 nan 8.380 nan 0.000 0.451 155 E N -0.127 120.087 120.200 0.024 0.000 2.538 155 E HA 0.180 4.554 4.350 0.040 0.000 0.207 155 E C 1.452 178.003 176.600 -0.081 0.000 1.002 155 E CA -0.232 56.178 56.400 0.017 0.000 0.952 155 E CB 0.333 30.116 29.700 0.137 0.000 1.031 155 E HN 0.178 nan 8.360 nan 0.000 0.476 156 L N 0.780 121.958 121.223 -0.076 0.000 2.103 156 L HA -0.290 4.074 4.340 0.040 0.000 0.215 156 L C 1.461 178.247 176.870 -0.139 0.000 1.080 156 L CA 1.505 56.276 54.840 -0.115 0.000 0.764 156 L CB -0.484 41.547 42.059 -0.047 0.000 0.890 156 L HN 0.190 nan 8.230 nan 0.000 0.435 157 N N -0.870 117.773 118.700 -0.095 0.000 2.461 157 N HA -0.072 4.692 4.740 0.040 0.000 0.188 157 N C 1.268 176.712 175.510 -0.110 0.000 1.134 157 N CA 0.193 53.190 53.050 -0.087 0.000 0.878 157 N CB 0.199 38.659 38.487 -0.045 0.000 0.972 157 N HN 0.346 nan 8.380 nan 0.000 0.456 158 E N -0.032 120.075 120.200 -0.155 0.000 2.447 158 E HA 0.147 4.521 4.350 0.040 0.000 0.195 158 E C -0.283 176.154 176.600 -0.271 0.000 1.028 158 E CA 0.005 56.323 56.400 -0.136 0.000 0.876 158 E CB 0.466 30.151 29.700 -0.026 0.000 0.885 158 E HN 0.345 nan 8.360 nan 0.000 0.500 159 I N 4.037 124.329 120.570 -0.463 0.000 2.363 159 I HA 0.103 4.297 4.170 0.040 0.000 0.292 159 I C -2.030 173.924 176.117 -0.271 0.000 1.075 159 I CA -2.033 58.935 61.300 -0.552 0.000 1.333 159 I CB 0.229 37.825 38.000 -0.673 0.000 1.415 159 I HN -0.169 nan 8.210 nan 0.000 0.502 160 P HA 0.092 nan 4.420 nan 0.000 0.267 160 P C -1.025 176.160 177.300 -0.193 0.000 1.205 160 P CA -0.124 62.892 63.100 -0.139 0.000 0.765 160 P CB 0.498 32.156 31.700 -0.071 0.000 0.828 161 K N 4.656 124.892 120.400 -0.274 0.000 2.138 161 K HA 0.334 4.678 4.320 0.040 0.000 0.263 161 K C -1.696 174.622 176.600 -0.471 0.000 0.965 161 K CA -1.797 54.208 56.287 -0.470 0.000 0.868 161 K CB 0.909 32.968 32.500 -0.735 0.000 1.083 161 K HN 0.308 nan 8.250 nan 0.000 0.443 162 P HA -0.030 nan 4.420 nan 0.000 0.259 162 P C -1.484 175.784 177.300 -0.055 0.000 1.480 162 P CA 0.247 63.231 63.100 -0.193 0.000 0.842 162 P CB -0.342 31.290 31.700 -0.114 0.000 1.513 163 Y N -2.788 117.521 120.300 0.013 0.000 2.558 163 Y HA 0.436 5.008 4.550 0.037 0.000 0.333 163 Y C 0.778 176.733 175.900 0.091 0.000 1.125 163 Y CA -1.451 56.717 58.100 0.114 0.000 1.039 163 Y CB 0.725 39.268 38.460 0.138 0.000 1.331 163 Y HN -0.296 nan 8.280 nan 0.000 0.456 164 K N 1.282 121.860 120.400 0.298 0.000 2.348 164 K HA 0.577 4.921 4.320 0.040 0.000 0.194 164 K C -0.030 176.691 176.600 0.202 0.000 1.052 164 K CA 0.698 57.089 56.287 0.173 0.000 1.004 164 K CB 0.623 33.188 32.500 0.108 0.000 0.873 164 K HN 1.064 nan 8.250 nan 0.000 0.523 165 G N 0.775 109.728 108.800 0.255 0.000 2.755 165 G HA2 0.478 4.462 3.960 0.040 0.000 0.297 165 G HA3 0.478 4.462 3.960 0.040 0.000 0.297 165 G C -1.902 173.067 174.900 0.115 0.000 1.441 165 G CA -0.533 44.658 45.100 0.150 0.000 0.964 165 G HN -0.029 nan 8.290 nan 0.000 0.540 166 V N 1.125 121.041 119.914 0.003 0.000 2.709 166 V HA 0.660 4.804 4.120 0.040 0.000 0.308 166 V C -0.293 175.722 176.094 -0.131 0.000 1.062 166 V CA -0.880 61.355 62.300 -0.107 0.000 0.901 166 V CB 2.123 33.779 31.823 -0.278 0.000 1.003 166 V HN 0.759 nan 8.190 nan 0.000 0.425 167 K N 1.994 122.284 120.400 -0.183 0.000 2.375 167 K HA 0.853 5.197 4.320 0.040 0.000 0.249 167 K C -1.672 174.848 176.600 -0.134 0.000 0.942 167 K CA -0.752 55.383 56.287 -0.254 0.000 0.806 167 K CB 2.889 34.953 32.500 -0.725 0.000 1.227 167 K HN 0.416 nan 8.250 nan 0.000 0.430 168 V N 3.629 123.542 119.914 -0.002 0.000 2.876 168 V HA 0.740 4.884 4.120 0.040 0.000 0.312 168 V C -1.853 174.353 176.094 0.186 0.000 1.085 168 V CA -0.612 61.571 62.300 -0.196 0.000 0.945 168 V CB 1.499 32.999 31.823 -0.538 0.000 1.017 168 V HN 0.706 nan 8.190 nan 0.000 0.428 169 F N 4.186 124.113 119.950 -0.037 0.000 2.626 169 F HA 0.822 5.375 4.527 0.043 0.000 0.311 169 F C -1.532 174.134 175.800 -0.224 0.000 1.088 169 F CA -1.405 56.562 58.000 -0.054 0.000 0.949 169 F CB 1.822 40.760 39.000 -0.104 0.000 1.322 169 F HN 0.530 nan 8.300 nan 0.000 0.461 170 L N 2.574 123.821 121.223 0.040 0.000 2.349 170 L HA 0.725 5.089 4.340 0.040 0.000 0.278 170 L C -1.309 175.525 176.870 -0.061 0.000 0.996 170 L CA -0.353 54.420 54.840 -0.111 0.000 0.825 170 L CB 1.648 43.508 42.059 -0.331 0.000 1.243 170 L HN 0.925 nan 8.230 nan 0.000 0.412 171 Q N 2.587 122.393 119.800 0.009 0.000 2.482 171 Q HA 0.357 4.721 4.340 0.040 0.000 0.286 171 Q C -1.718 174.257 176.000 -0.041 0.000 1.007 171 Q CA -0.588 55.162 55.803 -0.090 0.000 0.801 171 Q CB 2.187 30.868 28.738 -0.096 0.000 1.455 171 Q HN 0.597 nan 8.270 nan 0.000 0.398 172 D N 1.749 122.082 120.400 -0.112 0.000 2.414 172 D HA 0.017 4.681 4.640 0.040 0.000 0.242 172 D C 0.449 176.705 176.300 -0.074 0.000 1.129 172 D CA 0.106 54.114 54.000 0.014 0.000 0.885 172 D CB 1.143 41.854 40.800 -0.147 0.000 1.198 172 D HN 0.549 nan 8.370 nan 0.000 0.437 173 K N 3.087 123.520 120.400 0.056 0.000 2.057 173 K HA -0.120 4.224 4.320 0.040 0.000 0.207 173 K C 2.189 178.589 176.600 -0.333 0.000 1.049 173 K CA 0.989 57.250 56.287 -0.044 0.000 0.931 173 K CB -0.114 32.434 32.500 0.081 0.000 0.714 173 K HN 0.684 nan 8.250 nan 0.000 0.440 174 W N 0.909 121.875 121.300 -0.557 0.000 2.363 174 W HA -0.137 4.546 4.660 0.039 0.000 0.296 174 W C 1.270 177.586 176.519 -0.339 0.000 1.212 174 W CA 0.565 57.351 57.345 -0.931 0.000 1.260 174 W CB -0.833 28.271 29.460 -0.594 0.000 1.131 174 W HN -0.162 nan 8.180 nan 0.000 0.530 175 V N 3.318 122.651 119.914 -0.968 0.000 2.407 175 V HA -0.299 3.845 4.120 0.040 0.000 0.248 175 V C 2.421 178.268 176.094 -0.411 0.000 1.055 175 V CA 2.409 64.150 62.300 -0.932 0.000 1.049 175 V CB -0.827 30.406 31.823 -0.983 0.000 0.662 175 V HN 0.386 nan 8.190 nan 0.000 0.455 176 I N -1.395 118.995 120.570 -0.301 0.000 3.883 176 I HA 0.494 4.688 4.170 0.040 0.000 0.326 176 I C 1.086 177.185 176.117 -0.031 0.000 1.283 176 I CA -0.160 61.010 61.300 -0.218 0.000 1.161 176 I CB -0.290 37.620 38.000 -0.150 0.000 1.012 176 I HN 0.065 nan 8.210 nan 0.000 0.421 177 A N 1.754 124.616 122.820 0.070 0.000 2.462 177 A HA 0.604 4.948 4.320 0.040 0.000 0.243 177 A C 0.653 178.494 177.584 0.429 0.000 1.076 177 A CA 0.432 52.657 52.037 0.314 0.000 0.773 177 A CB -0.106 19.176 19.000 0.470 0.000 1.010 177 A HN 0.505 nan 8.150 nan 0.000 0.493 178 G N -0.332 108.725 108.800 0.428 0.000 2.795 178 G HA2 0.498 4.482 3.960 0.040 0.000 0.267 178 G HA3 0.498 4.482 3.960 0.040 0.000 0.267 178 G C -0.071 175.096 174.900 0.445 0.000 1.362 178 G CA 0.312 45.571 45.100 0.265 0.000 1.048 178 G HN 0.709 nan 8.290 nan 0.000 0.547 179 D N -1.637 118.856 120.400 0.156 0.000 2.469 179 D HA 0.101 4.765 4.640 0.040 0.000 0.213 179 D C 0.506 177.003 176.300 0.327 0.000 1.135 179 D CA -0.076 53.928 54.000 0.006 0.000 0.834 179 D CB 0.068 40.633 40.800 -0.391 0.000 1.009 179 D HN 0.196 nan 8.370 nan 0.000 0.507 180 L N 1.145 122.607 121.223 0.398 0.000 2.309 180 L HA 0.661 5.025 4.340 0.040 0.000 0.282 180 L C 0.612 177.775 176.870 0.488 0.000 1.036 180 L CA -1.397 53.680 54.840 0.396 0.000 0.806 180 L CB 1.704 43.912 42.059 0.248 0.000 1.220 180 L HN -0.089 nan 8.230 nan 0.000 0.429 181 A N 1.922 125.036 122.820 0.489 0.000 2.547 181 A HA 0.305 4.649 4.320 0.040 0.000 0.233 181 A C 1.203 178.923 177.584 0.227 0.000 1.067 181 A CA 0.536 52.806 52.037 0.388 0.000 0.763 181 A CB 0.200 19.489 19.000 0.482 0.000 1.007 181 A HN 0.987 nan 8.150 nan 0.000 0.506 182 G N -0.260 108.616 108.800 0.127 0.000 2.744 182 G HA2 0.376 4.359 3.960 0.040 0.000 0.211 182 G HA3 0.376 4.359 3.960 0.040 0.000 0.211 182 G C 0.469 175.420 174.900 0.084 0.000 1.146 182 G CA 0.995 46.149 45.100 0.091 0.000 0.787 182 G HN 1.690 nan 8.290 nan 0.000 0.534 183 S N -2.154 113.604 115.700 0.097 0.000 2.547 183 S HA 0.632 5.126 4.470 0.040 0.000 0.270 183 S C 0.580 175.240 174.600 0.101 0.000 1.150 183 S CA 0.196 58.441 58.200 0.074 0.000 0.850 183 S CB 1.429 64.648 63.200 0.032 0.000 1.118 183 S HN 0.298 nan 8.310 nan 0.000 0.461 184 G N 2.049 110.898 108.800 0.082 0.000 2.664 184 G HA2 0.034 4.018 3.960 0.040 0.000 0.216 184 G HA3 0.034 4.018 3.960 0.040 0.000 0.216 184 G C 1.110 176.038 174.900 0.047 0.000 1.243 184 G CA 0.611 45.766 45.100 0.092 0.000 0.859 184 G HN 0.838 nan 8.290 nan 0.000 0.574 185 N N 1.199 119.912 118.700 0.022 0.000 2.289 185 N HA -0.088 4.676 4.740 0.040 0.000 0.184 185 N C 1.524 177.012 175.510 -0.038 0.000 1.016 185 N CA 1.959 55.007 53.050 -0.003 0.000 0.872 185 N CB -0.966 37.521 38.487 -0.000 0.000 0.973 185 N HN 0.374 nan 8.380 nan 0.000 0.433 186 T N -3.326 111.199 114.554 -0.048 0.000 3.243 186 T HA 0.124 4.498 4.350 0.040 0.000 0.264 186 T C 0.124 174.714 174.700 -0.183 0.000 1.000 186 T CA -0.075 61.969 62.100 -0.093 0.000 0.901 186 T CB -1.457 67.378 68.868 -0.055 0.000 1.083 186 T HN 0.354 nan 8.240 nan 0.000 0.559 187 T N 0.717 115.127 114.554 -0.241 0.000 2.817 187 T HA -0.247 4.127 4.350 0.040 0.000 0.463 187 T C -0.250 174.056 174.700 -0.657 0.000 0.778 187 T CA 0.375 62.127 62.100 -0.580 0.000 2.609 187 T CB -2.153 66.132 68.868 -0.971 0.000 1.527 187 T HN 0.697 nan 8.240 nan 0.000 0.470 188 N N 1.441 119.999 118.700 -0.237 0.000 2.399 188 N HA 0.447 5.211 4.740 0.040 0.000 0.295 188 N C 0.564 176.014 175.510 -0.100 0.000 1.048 188 N CA -0.909 52.045 53.050 -0.159 0.000 0.886 188 N CB 1.248 39.690 38.487 -0.075 0.000 1.185 188 N HN 0.489 nan 8.380 nan 0.000 0.487 189 I N 1.039 121.412 120.570 -0.327 0.000 2.872 189 I HA 0.004 4.198 4.170 0.040 0.000 0.291 189 I C 1.309 177.177 176.117 -0.416 0.000 1.216 189 I CA 0.239 60.985 61.300 -0.924 0.000 1.424 189 I CB 0.456 37.852 38.000 -1.007 0.000 1.351 189 I HN 0.452 nan 8.210 nan 0.000 0.592 190 G N 3.740 112.363 108.800 -0.295 0.000 2.400 190 G HA2 0.498 4.482 3.960 0.040 0.000 0.333 190 G HA3 0.498 4.482 3.960 0.040 0.000 0.333 190 G C -0.267 174.723 174.900 0.150 0.000 1.143 190 G CA -0.466 44.664 45.100 0.049 0.000 0.914 190 G HN 0.702 nan 8.290 nan 0.000 0.480 191 S N 1.114 116.956 115.700 0.237 0.000 2.661 191 S HA 0.540 5.034 4.470 0.040 0.000 0.265 191 S C 0.944 175.687 174.600 0.239 0.000 1.225 191 S CA -0.642 57.733 58.200 0.291 0.000 0.986 191 S CB 0.397 63.916 63.200 0.532 0.000 1.008 191 S HN 0.903 nan 8.310 nan 0.000 0.565 192 I N -0.960 119.676 120.570 0.110 0.000 3.246 192 I HA 0.186 4.380 4.170 0.040 0.000 0.280 192 I C 0.657 176.868 176.117 0.156 0.000 1.239 192 I CA -0.358 60.950 61.300 0.012 0.000 1.336 192 I CB 0.127 37.985 38.000 -0.237 0.000 1.383 192 I HN 0.792 nan 8.210 nan 0.000 0.617 193 H N 3.166 122.242 119.070 0.010 0.000 2.690 193 H HA 0.701 5.280 4.556 0.040 0.000 0.280 193 H C -0.969 174.343 175.328 -0.027 0.000 1.138 193 H CA -0.456 55.613 56.048 0.035 0.000 1.241 193 H CB 0.597 30.365 29.762 0.011 0.000 1.394 193 H HN 0.878 nan 8.280 nan 0.000 0.489 194 A N 4.697 127.424 122.820 -0.156 0.000 2.568 194 A HA 0.332 4.676 4.320 0.040 0.000 0.291 194 A C -1.122 176.403 177.584 -0.099 0.000 1.159 194 A CA -0.833 51.054 52.037 -0.250 0.000 0.679 194 A CB 1.200 20.048 19.000 -0.254 0.000 1.285 194 A HN 0.764 nan 8.150 nan 0.000 0.428 195 H N -0.241 118.867 119.070 0.063 0.000 2.690 195 H HA 0.119 4.699 4.556 0.041 0.000 0.365 195 H C 0.835 176.354 175.328 0.319 0.000 1.142 195 H CA 1.007 57.139 56.048 0.140 0.000 1.417 195 H CB 0.524 30.323 29.762 0.061 0.000 1.446 195 H HN 0.784 nan 8.280 nan 0.000 0.599 196 Y N 3.078 123.549 120.300 0.286 0.000 2.132 196 Y HA -0.372 4.201 4.550 0.038 0.000 0.280 196 Y C 2.456 178.484 175.900 0.213 0.000 1.193 196 Y CA 2.528 60.771 58.100 0.239 0.000 1.157 196 Y CB 0.009 38.551 38.460 0.137 0.000 0.966 196 Y HN 0.670 nan 8.280 nan 0.000 0.511 197 K N -0.667 119.783 120.400 0.085 0.000 2.147 197 K HA -0.191 4.153 4.320 0.040 0.000 0.205 197 K C 1.491 178.000 176.600 -0.152 0.000 1.049 197 K CA 1.922 58.155 56.287 -0.091 0.000 0.936 197 K CB -0.429 32.080 32.500 0.016 0.000 0.722 197 K HN 0.221 nan 8.250 nan 0.000 0.446 198 D N 0.527 120.871 120.400 -0.093 0.000 2.144 198 D HA -0.105 4.559 4.640 0.040 0.000 0.199 198 D C 1.614 177.675 176.300 -0.399 0.000 0.984 198 D CA 1.038 54.904 54.000 -0.223 0.000 0.834 198 D CB -0.264 40.401 40.800 -0.225 0.000 0.955 198 D HN 0.233 nan 8.370 nan 0.000 0.465 199 F N 0.423 120.102 119.950 -0.451 0.000 2.075 199 F HA -0.162 4.390 4.527 0.042 0.000 0.297 199 F C 2.528 177.822 175.800 -0.844 0.000 1.113 199 F CA 0.632 58.173 58.000 -0.766 0.000 1.218 199 F CB -0.772 37.545 39.000 -1.138 0.000 0.984 199 F HN -0.158 nan 8.300 nan 0.000 0.472 200 V N -0.095 119.464 119.914 -0.592 0.000 2.255 200 V HA -0.301 3.843 4.120 0.040 0.000 0.247 200 V C 1.994 177.912 176.094 -0.294 0.000 1.051 200 V CA 2.145 64.188 62.300 -0.428 0.000 1.018 200 V CB -0.676 30.920 31.823 -0.379 0.000 0.641 200 V HN 0.282 nan 8.190 nan 0.000 0.445 201 E N -0.025 120.019 120.200 -0.260 0.000 2.472 201 E HA 0.084 4.458 4.350 0.040 0.000 0.200 201 E C 1.445 177.905 176.600 -0.233 0.000 1.046 201 E CA 0.524 56.802 56.400 -0.203 0.000 0.871 201 E CB -0.250 29.354 29.700 -0.160 0.000 0.806 201 E HN 0.703 nan 8.360 nan 0.000 0.533 202 G N 2.157 110.771 108.800 -0.310 0.000 2.295 202 G HA2 -0.324 3.660 3.960 0.040 0.000 0.287 202 G HA3 -0.324 3.660 3.960 0.040 0.000 0.287 202 G C -0.212 174.511 174.900 -0.294 0.000 1.055 202 G CA 0.126 45.023 45.100 -0.339 0.000 0.922 202 G HN 0.156 nan 8.290 nan 0.000 0.503 203 K N 1.009 121.236 120.400 -0.288 0.000 2.187 203 K HA 0.393 4.737 4.320 0.040 0.000 0.242 203 K C 1.286 177.737 176.600 -0.249 0.000 1.179 203 K CA 0.263 56.415 56.287 -0.225 0.000 1.097 203 K CB 0.695 33.080 32.500 -0.191 0.000 1.634 203 K HN 0.369 nan 8.250 nan 0.000 0.335 204 G N 0.817 109.487 108.800 -0.218 0.000 2.525 204 G HA2 0.296 4.280 3.960 0.040 0.000 0.287 204 G HA3 0.296 4.280 3.960 0.040 0.000 0.287 204 G C 0.883 175.703 174.900 -0.133 0.000 1.350 204 G CA -0.651 44.341 45.100 -0.180 0.000 1.039 204 G HN 0.556 nan 8.290 nan 0.000 0.513 205 I N -3.751 116.717 120.570 -0.171 0.000 4.187 205 I HA 0.459 4.653 4.170 0.040 0.000 0.326 205 I C -0.274 175.660 176.117 -0.306 0.000 1.302 205 I CA -0.376 60.760 61.300 -0.275 0.000 1.196 205 I CB 0.215 37.974 38.000 -0.400 0.000 1.095 205 I HN 0.021 nan 8.210 nan 0.000 0.411 206 F N 2.565 122.586 119.950 0.120 0.000 2.389 206 F HA 0.278 4.828 4.527 0.038 0.000 0.337 206 F C 1.200 177.173 175.800 0.289 0.000 1.112 206 F CA -0.148 57.981 58.000 0.214 0.000 1.192 206 F CB 0.497 39.720 39.000 0.371 0.000 1.185 206 F HN -0.095 nan 8.300 nan 0.000 0.552 207 D N -0.288 120.359 120.400 0.413 0.000 2.346 207 D HA 0.048 4.712 4.640 0.040 0.000 0.206 207 D C 0.232 176.655 176.300 0.204 0.000 1.001 207 D CA 0.750 54.919 54.000 0.281 0.000 0.871 207 D CB 0.324 41.233 40.800 0.182 0.000 0.943 207 D HN 0.413 nan 8.370 nan 0.000 0.518 208 S N -1.641 114.088 115.700 0.049 0.000 2.587 208 S HA 0.222 4.716 4.470 0.040 0.000 0.269 208 S C 0.475 174.613 174.600 -0.771 0.000 1.154 208 S CA -0.826 57.099 58.200 -0.458 0.000 0.824 208 S CB 1.975 65.057 63.200 -0.197 0.000 1.118 208 S HN -0.091 nan 8.310 nan 0.000 0.462 209 E N 0.510 119.922 120.200 -1.312 0.000 2.208 209 E HA -0.142 4.232 4.350 0.040 0.000 0.193 209 E C 1.220 177.693 176.600 -0.213 0.000 0.988 209 E CA 1.522 57.387 56.400 -0.891 0.000 0.828 209 E CB -0.259 28.797 29.700 -1.073 0.000 0.763 209 E HN 0.751 nan 8.360 nan 0.000 0.478 210 D N 0.462 120.746 120.400 -0.193 0.000 2.117 210 D HA -0.226 4.438 4.640 0.040 0.000 0.197 210 D C 1.955 178.254 176.300 -0.003 0.000 0.987 210 D CA 1.456 55.431 54.000 -0.043 0.000 0.829 210 D CB -0.007 40.782 40.800 -0.020 0.000 0.961 210 D HN 0.287 nan 8.370 nan 0.000 0.460 211 E N -1.300 118.906 120.200 0.009 0.000 2.107 211 E HA -0.166 4.208 4.350 0.040 0.000 0.191 211 E C 1.868 178.376 176.600 -0.153 0.000 0.982 211 E CA 0.561 57.017 56.400 0.093 0.000 0.809 211 E CB -0.276 29.580 29.700 0.260 0.000 0.756 211 E HN 0.436 nan 8.360 nan 0.000 0.459 212 F N 1.342 120.993 119.950 -0.500 0.000 2.069 212 F HA -0.205 4.344 4.527 0.037 0.000 0.298 212 F C 1.796 177.380 175.800 -0.359 0.000 1.113 212 F CA 1.510 58.907 58.000 -1.006 0.000 1.214 212 F CB -0.456 38.226 39.000 -0.530 0.000 0.978 212 F HN -0.013 nan 8.300 nan 0.000 0.474 213 L N 0.182 121.127 121.223 -0.464 0.000 2.046 213 L HA -0.207 4.157 4.340 0.040 0.000 0.208 213 L C 2.280 179.009 176.870 -0.235 0.000 1.077 213 L CA 1.844 56.426 54.840 -0.429 0.000 0.747 213 L CB -0.849 41.151 42.059 -0.098 0.000 0.896 213 L HN 0.210 nan 8.230 nan 0.000 0.432 214 D N -0.961 119.377 120.400 -0.103 0.000 2.117 214 D HA -0.273 4.391 4.640 0.040 0.000 0.197 214 D C 2.031 178.296 176.300 -0.059 0.000 0.987 214 D CA 1.221 55.242 54.000 0.036 0.000 0.829 214 D CB -0.070 40.872 40.800 0.236 0.000 0.961 214 D HN 0.283 nan 8.370 nan 0.000 0.460 215 Y N -0.534 119.454 120.300 -0.520 0.000 2.070 215 Y HA -0.196 4.377 4.550 0.038 0.000 0.280 215 Y C 1.838 177.413 175.900 -0.541 0.000 1.148 215 Y CA 1.969 59.583 58.100 -0.810 0.000 1.125 215 Y CB -0.612 37.247 38.460 -1.002 0.000 0.975 215 Y HN 0.081 nan 8.280 nan 0.000 0.492 216 W N 0.058 121.230 121.300 -0.215 0.000 2.519 216 W HA -0.001 4.688 4.660 0.049 0.000 0.266 216 W C 2.393 178.748 176.519 -0.272 0.000 1.253 216 W CA 0.783 57.936 57.345 -0.320 0.000 1.274 216 W CB -0.143 29.059 29.460 -0.430 0.000 1.114 216 W HN -0.112 nan 8.180 nan 0.000 0.596 217 R N 0.045 120.507 120.500 -0.064 0.000 2.236 217 R HA -0.013 4.351 4.340 0.040 0.000 0.208 217 R C 1.246 177.524 176.300 -0.038 0.000 1.036 217 R CA 0.880 56.953 56.100 -0.044 0.000 1.001 217 R CB -0.157 30.118 30.300 -0.042 0.000 0.896 217 R HN 0.188 nan 8.270 nan 0.000 0.464 218 N N -1.063 117.585 118.700 -0.087 0.000 2.171 218 N HA -0.052 4.712 4.740 0.040 0.000 0.212 218 N C -0.716 174.542 175.510 -0.419 0.000 1.184 218 N CA -0.100 52.859 53.050 -0.152 0.000 0.888 218 N CB 0.606 39.062 38.487 -0.052 0.000 1.038 218 N HN 0.079 nan 8.380 nan 0.000 0.517 219 Y N 3.388 123.310 120.300 -0.630 0.000 2.632 219 Y HA -0.045 4.530 4.550 0.041 0.000 0.329 219 Y C 0.536 176.057 175.900 -0.633 0.000 1.174 219 Y CA 0.191 57.739 58.100 -0.921 0.000 1.469 219 Y CB 0.408 38.254 38.460 -1.025 0.000 1.242 219 Y HN -0.080 nan 8.280 nan 0.000 0.540 220 E N 5.840 125.482 120.200 -0.930 0.000 2.319 220 E HA 0.136 4.510 4.350 0.040 0.000 0.268 220 E C 0.699 177.080 176.600 -0.366 0.000 1.050 220 E CA -0.369 55.721 56.400 -0.517 0.000 0.878 220 E CB 1.001 30.410 29.700 -0.485 0.000 1.066 220 E HN 0.810 nan 8.360 nan 0.000 0.406 221 R N 0.154 120.618 120.500 -0.059 0.000 2.115 221 R HA -0.027 4.337 4.340 0.040 0.000 0.226 221 R C 1.207 177.532 176.300 0.042 0.000 1.100 221 R CA 1.175 57.353 56.100 0.130 0.000 0.980 221 R CB -0.124 30.254 30.300 0.129 0.000 0.875 221 R HN 0.607 nan 8.270 nan 0.000 0.445 222 T N -3.988 110.526 114.554 -0.065 0.000 2.949 222 T HA 0.232 4.606 4.350 0.040 0.000 0.287 222 T C 0.931 175.559 174.700 -0.120 0.000 1.034 222 T CA -0.819 61.246 62.100 -0.058 0.000 1.018 222 T CB 1.905 70.746 68.868 -0.046 0.000 1.135 222 T HN -0.171 nan 8.240 nan 0.000 0.532 223 S N -0.691 114.964 115.700 -0.076 0.000 2.382 223 S HA -0.137 4.357 4.470 0.040 0.000 0.228 223 S C 1.973 176.509 174.600 -0.106 0.000 1.027 223 S CA 1.258 59.406 58.200 -0.087 0.000 0.991 223 S CB -0.607 62.571 63.200 -0.038 0.000 0.823 223 S HN 0.738 nan 8.310 nan 0.000 0.469 224 Q N 0.122 119.869 119.800 -0.087 0.000 2.030 224 Q HA -0.107 4.256 4.340 0.040 0.000 0.204 224 Q C 2.191 178.124 176.000 -0.112 0.000 0.986 224 Q CA 1.606 57.361 55.803 -0.081 0.000 0.843 224 Q CB -0.228 28.473 28.738 -0.061 0.000 0.904 224 Q HN 0.532 nan 8.270 nan 0.000 0.420 225 L N -0.167 120.970 121.223 -0.143 0.000 2.056 225 L HA -0.168 4.196 4.340 0.040 0.000 0.207 225 L C 2.579 179.289 176.870 -0.267 0.000 1.078 225 L CA 1.006 55.737 54.840 -0.182 0.000 0.749 225 L CB -0.396 41.550 42.059 -0.189 0.000 0.901 225 L HN 0.136 nan 8.230 nan 0.000 0.433 226 R N 0.114 120.414 120.500 -0.335 0.000 2.120 226 R HA -0.110 4.254 4.340 0.040 0.000 0.234 226 R C 1.850 177.983 176.300 -0.278 0.000 1.123 226 R CA 1.212 57.045 56.100 -0.444 0.000 0.975 226 R CB -0.470 29.522 30.300 -0.513 0.000 0.866 226 R HN 0.380 nan 8.270 nan 0.000 0.446 227 N N 0.700 119.297 118.700 -0.172 0.000 2.453 227 N HA -0.103 4.661 4.740 0.040 0.000 0.183 227 N C 0.600 176.066 175.510 -0.073 0.000 1.041 227 N CA 0.990 53.982 53.050 -0.097 0.000 0.900 227 N CB -0.026 38.423 38.487 -0.064 0.000 0.961 227 N HN 0.152 nan 8.380 nan 0.000 0.443 228 D N -0.695 119.647 120.400 -0.095 0.000 2.340 228 D HA 0.101 4.765 4.640 0.040 0.000 0.217 228 D C 1.000 177.267 176.300 -0.055 0.000 1.081 228 D CA 0.300 54.266 54.000 -0.057 0.000 0.842 228 D CB 0.826 41.590 40.800 -0.060 0.000 0.934 228 D HN 0.257 nan 8.370 nan 0.000 0.511 229 K N -0.776 119.546 120.400 -0.130 0.000 2.813 229 K HA 0.073 4.417 4.320 0.040 0.000 0.255 229 K C -1.126 175.408 176.600 -0.110 0.000 2.037 229 K CA -0.158 56.005 56.287 -0.207 0.000 1.111 229 K CB 1.110 33.292 32.500 -0.530 0.000 2.355 229 K HN -0.012 nan 8.250 nan 0.000 0.363 230 Y N -1.083 119.004 120.300 -0.355 0.000 2.565 230 Y HA 0.497 5.071 4.550 0.039 0.000 0.330 230 Y C -0.518 175.218 175.900 -0.274 0.000 1.150 230 Y CA -1.067 56.892 58.100 -0.235 0.000 1.055 230 Y CB 0.780 39.138 38.460 -0.171 0.000 1.337 230 Y HN 0.070 nan 8.280 nan 0.000 0.457 231 N N 1.078 119.818 118.700 0.067 0.000 2.332 231 N HA 0.065 4.829 4.740 0.040 0.000 0.190 231 N C -0.797 174.865 175.510 0.254 0.000 1.117 231 N CA 0.629 53.711 53.050 0.053 0.000 0.883 231 N CB 0.297 38.803 38.487 0.032 0.000 1.089 231 N HN 0.900 nan 8.380 nan 0.000 0.480 232 N N -1.015 117.880 118.700 0.326 0.000 3.204 232 N HA 0.149 4.913 4.740 0.040 0.000 0.285 232 N C 0.426 176.128 175.510 0.321 0.000 1.536 232 N CA -0.673 52.560 53.050 0.305 0.000 0.832 232 N CB 0.537 39.114 38.487 0.148 0.000 1.645 232 N HN -0.270 nan 8.380 nan 0.000 0.586 233 I N 0.259 120.878 120.570 0.083 0.000 2.226 233 I HA -0.121 4.073 4.170 0.040 0.000 0.245 233 I C 1.615 177.817 176.117 0.141 0.000 1.100 233 I CA 1.646 62.965 61.300 0.030 0.000 1.374 233 I CB -0.657 37.203 38.000 -0.233 0.000 1.057 233 I HN 0.617 nan 8.210 nan 0.000 0.413 234 S N 0.090 115.846 115.700 0.093 0.000 2.356 234 S HA -0.198 4.296 4.470 0.040 0.000 0.223 234 S C 1.897 176.567 174.600 0.115 0.000 1.032 234 S CA 1.513 59.764 58.200 0.085 0.000 1.005 234 S CB -0.370 62.862 63.200 0.054 0.000 0.867 234 S HN 0.536 nan 8.310 nan 0.000 0.449 235 E N -0.262 120.029 120.200 0.151 0.000 2.106 235 E HA -0.166 4.208 4.350 0.040 0.000 0.192 235 E C 1.850 178.568 176.600 0.197 0.000 0.984 235 E CA 1.097 57.606 56.400 0.182 0.000 0.806 235 E CB -0.201 29.620 29.700 0.202 0.000 0.750 235 E HN 0.692 nan 8.360 nan 0.000 0.458 236 Y N 1.388 121.663 120.300 -0.042 0.000 2.200 236 Y HA -0.151 4.424 4.550 0.042 0.000 0.290 236 Y C 2.123 178.044 175.900 0.034 0.000 1.137 236 Y CA 1.452 59.326 58.100 -0.376 0.000 1.163 236 Y CB 0.029 38.057 38.460 -0.721 0.000 0.988 236 Y HN -0.197 nan 8.280 nan 0.000 0.518 237 R N 0.336 120.845 120.500 0.015 0.000 2.115 237 R HA -0.163 4.201 4.340 0.040 0.000 0.230 237 R C 2.281 178.575 176.300 -0.010 0.000 1.111 237 R CA 1.268 57.339 56.100 -0.048 0.000 0.976 237 R CB -0.398 29.938 30.300 0.060 0.000 0.870 237 R HN 0.411 nan 8.270 nan 0.000 0.445 238 N N -0.207 118.533 118.700 0.067 0.000 2.270 238 N HA -0.185 4.579 4.740 0.040 0.000 0.181 238 N C 1.461 177.078 175.510 0.177 0.000 1.016 238 N CA 0.935 54.063 53.050 0.130 0.000 0.870 238 N CB -0.031 38.533 38.487 0.128 0.000 0.979 238 N HN 0.286 nan 8.380 nan 0.000 0.431 239 W N 1.597 122.859 121.300 -0.064 0.000 2.402 239 W HA 0.007 4.692 4.660 0.042 0.000 0.286 239 W C 1.823 178.247 176.519 -0.158 0.000 1.221 239 W CA 0.533 57.833 57.345 -0.075 0.000 1.257 239 W CB -0.115 29.335 29.460 -0.017 0.000 1.120 239 W HN -0.050 nan 8.180 nan 0.000 0.551 240 I N 0.219 120.607 120.570 -0.304 0.000 2.252 240 I HA -0.283 3.910 4.170 0.040 0.000 0.245 240 I C 2.255 178.192 176.117 -0.299 0.000 1.102 240 I CA 1.532 62.556 61.300 -0.460 0.000 1.385 240 I CB -1.965 35.809 38.000 -0.376 0.000 1.064 240 I HN 0.130 nan 8.210 nan 0.000 0.414 241 Y N 2.720 122.882 120.300 -0.229 0.000 2.207 241 Y HA -0.196 4.377 4.550 0.040 0.000 0.287 241 Y C 2.544 178.341 175.900 -0.171 0.000 1.156 241 Y CA 1.624 59.628 58.100 -0.160 0.000 1.182 241 Y CB -0.348 38.054 38.460 -0.096 0.000 0.979 241 Y HN 0.076 nan 8.280 nan 0.000 0.521 242 R N -0.074 120.173 120.500 -0.420 0.000 2.316 242 R HA 0.121 4.485 4.340 0.040 0.000 0.202 242 R C 1.163 177.196 176.300 -0.446 0.000 1.029 242 R CA 0.781 56.603 56.100 -0.464 0.000 1.018 242 R CB -0.272 29.907 30.300 -0.202 0.000 0.888 242 R HN 0.561 nan 8.270 nan 0.000 0.471 243 G N 1.367 109.877 108.800 -0.484 0.000 2.151 243 G HA2 -0.258 3.725 3.960 0.040 0.000 0.156 243 G HA3 -0.258 3.725 3.960 0.040 0.000 0.156 243 G C -0.105 174.485 174.900 -0.517 0.000 1.017 243 G CA -0.266 44.586 45.100 -0.413 0.000 0.686 243 G HN 0.297 nan 8.290 nan 0.000 0.503 244 R N -1.231 118.730 120.500 -0.897 0.000 3.336 244 R HA -0.213 4.151 4.340 0.040 0.000 0.260 244 R C 0.631 176.469 176.300 -0.771 0.000 1.032 244 R CA 1.932 57.134 56.100 -1.495 0.000 0.693 244 R CB -1.604 28.132 30.300 -0.941 0.000 1.134 244 R HN 1.133 nan 8.270 nan 0.000 0.433 245 K N 0.000 120.040 120.400 -0.601 0.000 2.780 245 K HA 0.000 4.344 4.320 0.040 0.000 0.191 245 K CA 0.000 56.256 56.287 -0.052 0.000 0.838 245 K CB 0.000 32.452 32.500 -0.081 0.000 1.064 245 K HN 0.000 nan 8.250 nan 0.000 0.543