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 1az4_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLRSDLINAL YDXXXXXDVC GIISAEGKIY PLGSDTKVLS TIFELFSRPI DATA SEQUENCE INKIAEKHGY IVEEPKQQNH YPDFTLYKPS EPNKKIAIDI KATYTNKENE DATA SEQUENCE KIKFTLGGYT SFIRNNTKNI VYPFDQYIAH WIIGYVYTRV XXXXXXXKTY DATA SEQUENCE NINELNEIPK PYKGVKVFLQ DKWVIAGDLA GXXXXXNIGS IHAHYKDFVE DATA SEQUENCE GKGIFDSEDE FLDYWRNYEX XXXXXXXKYN NISEYRNWIY 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 0.000 174.482 174.600 -0.196 0.000 1.055 2 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 2 S CB 0.000 63.194 63.200 -0.011 0.000 0.593 3 L N 3.825 124.844 121.223 -0.340 0.000 2.042 3 L HA -0.016 4.324 4.340 -0.000 0.000 0.210 3 L C 2.489 179.214 176.870 -0.242 0.000 1.076 3 L CA 1.873 56.368 54.840 -0.574 0.000 0.749 3 L CB -0.198 41.555 42.059 -0.510 0.000 0.893 3 L HN 0.805 nan 8.230 nan 0.000 0.432 4 R N -0.448 120.000 120.500 -0.087 0.000 2.080 4 R HA -0.210 4.129 4.340 -0.000 0.000 0.236 4 R C 2.454 178.574 176.300 -0.300 0.000 1.137 4 R CA 2.153 58.093 56.100 -0.266 0.000 0.943 4 R CB -0.410 29.674 30.300 -0.360 0.000 0.846 4 R HN 0.679 nan 8.270 nan 0.000 0.431 5 S N -0.113 115.469 115.700 -0.196 0.000 2.387 5 S HA -0.093 4.376 4.470 -0.000 0.000 0.226 5 S C 1.479 175.997 174.600 -0.136 0.000 1.026 5 S CA 1.229 59.331 58.200 -0.162 0.000 0.972 5 S CB -0.194 62.952 63.200 -0.090 0.000 0.814 5 S HN 0.295 nan 8.310 nan 0.000 0.477 6 D N 1.529 121.872 120.400 -0.095 0.000 2.097 6 D HA -0.001 4.639 4.640 -0.000 0.000 0.195 6 D C 1.889 178.141 176.300 -0.081 0.000 0.989 6 D CA 0.923 54.903 54.000 -0.034 0.000 0.827 6 D CB -0.554 40.292 40.800 0.076 0.000 0.966 6 D HN 0.334 nan 8.370 nan 0.000 0.456 7 L N 0.521 121.665 121.223 -0.133 0.000 1.970 7 L HA -0.121 4.219 4.340 -0.000 0.000 0.212 7 L C 2.070 178.811 176.870 -0.215 0.000 1.071 7 L CA 1.446 56.199 54.840 -0.147 0.000 0.751 7 L CB -0.853 41.120 42.059 -0.143 0.000 0.889 7 L HN 0.013 nan 8.230 nan 0.000 0.432 8 I N 0.175 120.559 120.570 -0.310 0.000 2.361 8 I HA -0.258 3.911 4.170 -0.000 0.000 0.251 8 I C 1.992 177.785 176.117 -0.539 0.000 1.133 8 I CA 1.349 62.376 61.300 -0.456 0.000 1.413 8 I CB -0.792 36.900 38.000 -0.513 0.000 1.073 8 I HN 0.416 nan 8.210 nan 0.000 0.424 9 N N 0.234 118.745 118.700 -0.316 0.000 2.467 9 N HA 0.098 4.838 4.740 -0.000 0.000 0.184 9 N C 1.597 177.063 175.510 -0.073 0.000 1.106 9 N CA 0.892 53.835 53.050 -0.179 0.000 0.892 9 N CB 0.213 38.664 38.487 -0.059 0.000 0.969 9 N HN 0.500 nan 8.380 nan 0.000 0.454 10 A N 0.029 122.791 122.820 -0.098 0.000 2.030 10 A HA 0.157 4.477 4.320 -0.000 0.000 0.215 10 A C 2.140 179.711 177.584 -0.022 0.000 1.164 10 A CA 0.196 52.212 52.037 -0.035 0.000 0.697 10 A CB -0.107 18.873 19.000 -0.033 0.000 0.827 10 A HN 0.156 nan 8.150 nan 0.000 0.457 11 L N -1.537 119.633 121.223 -0.089 0.000 2.240 11 L HA -0.077 4.263 4.340 -0.000 0.000 0.211 11 L C 2.075 179.010 176.870 0.108 0.000 1.106 11 L CA 0.670 55.489 54.840 -0.034 0.000 0.793 11 L CB -0.435 41.531 42.059 -0.155 0.000 0.927 11 L HN 0.368 nan 8.230 nan 0.000 0.446 12 Y N 0.789 121.086 120.300 -0.005 0.000 2.421 12 Y HA -0.061 4.489 4.550 -0.001 0.000 0.292 12 Y C 1.351 177.259 175.900 0.013 0.000 1.136 12 Y CA 0.435 58.540 58.100 0.009 0.000 1.255 12 Y CB -0.863 37.599 38.460 0.005 0.000 0.991 12 Y HN 0.307 nan 8.280 nan 0.000 0.552 20 V N -1.544 118.399 119.914 0.050 0.000 2.588 20 V HA 0.656 4.776 4.120 -0.000 0.000 0.304 20 V C 0.737 176.757 176.094 -0.124 0.000 1.042 20 V CA -0.386 61.924 62.300 0.016 0.000 0.877 20 V CB 0.803 32.611 31.823 -0.025 0.000 0.996 20 V HN 0.726 nan 8.190 nan 0.000 0.425 21 C N 2.495 121.743 119.300 -0.087 0.000 2.464 21 C HA 0.824 5.284 4.460 -0.000 0.000 0.348 21 C C 1.382 176.307 174.990 -0.107 0.000 1.367 21 C CA 0.738 59.681 59.018 -0.126 0.000 2.012 21 C CB 0.190 27.865 27.740 -0.108 0.000 2.434 21 C HN 1.390 nan 8.230 nan 0.000 0.536 22 G N -0.048 108.720 108.800 -0.055 0.000 2.348 22 G HA2 0.494 4.454 3.960 -0.000 0.000 0.296 22 G HA3 0.494 4.454 3.960 -0.000 0.000 0.296 22 G C -1.990 172.918 174.900 0.013 0.000 1.258 22 G CA -0.554 44.539 45.100 -0.011 0.000 0.868 22 G HN 0.036 nan 8.290 nan 0.000 0.488 23 I N 0.752 121.361 120.570 0.065 0.000 2.437 23 I HA 0.596 4.766 4.170 -0.000 0.000 0.298 23 I C 0.021 176.227 176.117 0.148 0.000 0.984 23 I CA -0.684 60.647 61.300 0.051 0.000 1.214 23 I CB 1.921 39.913 38.000 -0.013 0.000 1.365 23 I HN 0.502 nan 8.210 nan 0.000 0.469 24 I N 3.921 124.551 120.570 0.099 0.000 2.530 24 I HA 0.484 4.654 4.170 -0.000 0.000 0.297 24 I C -0.254 175.934 176.117 0.119 0.000 1.011 24 I CA -0.035 61.344 61.300 0.132 0.000 1.107 24 I CB 1.367 39.412 38.000 0.075 0.000 1.285 24 I HN 0.648 nan 8.210 nan 0.000 0.436 25 S N 4.775 120.578 115.700 0.172 0.000 2.730 25 S HA 0.473 4.942 4.470 -0.000 0.000 0.284 25 S C 1.005 175.652 174.600 0.079 0.000 1.153 25 S CA -0.199 58.081 58.200 0.134 0.000 0.995 25 S CB 1.655 64.991 63.200 0.227 0.000 1.058 25 S HN 0.776 nan 8.310 nan 0.000 0.552 26 A N 0.531 123.385 122.820 0.056 0.000 1.972 26 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 26 A C 1.554 179.159 177.584 0.036 0.000 1.169 26 A CA 1.258 53.317 52.037 0.037 0.000 0.635 26 A CB -0.613 18.402 19.000 0.026 0.000 0.810 26 A HN 0.853 nan 8.150 nan 0.000 0.446 27 E N -1.324 118.903 120.200 0.044 0.000 2.494 27 E HA 0.244 4.594 4.350 -0.000 0.000 0.193 27 E C 1.123 177.739 176.600 0.027 0.000 1.074 27 E CA 0.235 56.654 56.400 0.031 0.000 0.867 27 E CB -0.218 29.500 29.700 0.031 0.000 0.924 27 E HN 0.736 nan 8.360 nan 0.000 0.502 28 G N 2.005 110.827 108.800 0.038 0.000 2.162 28 G HA2 -0.336 3.623 3.960 -0.000 0.000 0.260 28 G HA3 -0.336 3.623 3.960 -0.000 0.000 0.260 28 G C 0.167 175.082 174.900 0.024 0.000 0.976 28 G CA 0.138 45.257 45.100 0.031 0.000 0.655 28 G HN 0.183 nan 8.290 nan 0.000 0.533 29 K N 0.043 120.456 120.400 0.022 0.000 2.298 29 K HA 0.554 4.874 4.320 -0.000 0.000 0.280 29 K C 0.353 176.941 176.600 -0.021 0.000 1.032 29 K CA -0.123 56.129 56.287 -0.058 0.000 0.958 29 K CB 0.756 33.177 32.500 -0.131 0.000 0.978 29 K HN 0.296 nan 8.250 nan 0.000 0.472 30 I N 3.650 124.181 120.570 -0.065 0.000 2.404 30 I HA 0.225 4.394 4.170 -0.000 0.000 0.293 30 I C -0.993 175.122 176.117 -0.003 0.000 0.992 30 I CA -0.993 60.345 61.300 0.064 0.000 1.149 30 I CB 0.987 39.039 38.000 0.087 0.000 1.315 30 I HN 0.423 nan 8.210 nan 0.000 0.446 31 Y N 6.753 127.098 120.300 0.075 0.000 2.328 31 Y HA 0.406 4.956 4.550 -0.001 0.000 0.337 31 Y C -2.168 173.771 175.900 0.064 0.000 0.966 31 Y CA -3.060 55.086 58.100 0.078 0.000 1.136 31 Y CB 0.707 39.185 38.460 0.030 0.000 1.170 31 Y HN 0.342 nan 8.280 nan 0.000 0.470 32 P HA 0.092 nan 4.420 nan 0.000 0.272 32 P C -0.080 177.260 177.300 0.067 0.000 1.240 32 P CA -0.212 62.944 63.100 0.094 0.000 0.791 32 P CB 1.670 33.428 31.700 0.097 0.000 0.978 33 L N -1.628 119.594 121.223 -0.000 0.000 2.445 33 L HA 0.462 4.802 4.340 -0.000 0.000 0.207 33 L C 1.642 178.504 176.870 -0.013 0.000 1.053 33 L CA 0.895 55.728 54.840 -0.012 0.000 0.841 33 L CB -1.835 40.195 42.059 -0.048 0.000 1.074 33 L HN 0.545 nan 8.230 nan 0.000 0.479 34 G N 0.465 109.244 108.800 -0.034 0.000 2.371 34 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.299 34 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.299 34 G C 0.907 175.817 174.900 0.016 0.000 1.014 34 G CA 0.949 46.041 45.100 -0.015 0.000 1.097 34 G HN 1.392 nan 8.290 nan 0.000 0.512 35 S N -1.938 113.781 115.700 0.031 0.000 3.380 35 S HA -0.226 4.244 4.470 -0.000 0.000 0.300 35 S C 0.397 175.029 174.600 0.054 0.000 1.255 35 S CA 1.849 60.099 58.200 0.083 0.000 0.963 35 S CB -1.472 61.804 63.200 0.127 0.000 1.106 35 S HN 0.987 nan 8.310 nan 0.000 0.629 36 D N 2.078 122.495 120.400 0.029 0.000 2.393 36 D HA 0.516 5.156 4.640 -0.000 0.000 0.232 36 D C 0.973 177.287 176.300 0.025 0.000 1.192 36 D CA 1.314 55.327 54.000 0.022 0.000 0.882 36 D CB 0.518 41.328 40.800 0.016 0.000 1.038 36 D HN 1.250 nan 8.370 nan 0.000 0.499 37 T N -0.824 113.751 114.554 0.035 0.000 0.635 37 T HA -0.300 4.049 4.350 -0.000 0.000 0.774 37 T C 1.273 176.014 174.700 0.068 0.000 0.992 37 T CA 0.897 63.024 62.100 0.045 0.000 4.076 37 T CB -0.890 67.996 68.868 0.030 0.000 2.303 37 T HN 0.435 nan 8.240 nan 0.000 0.398 38 K N 0.181 120.618 120.400 0.061 0.000 2.487 38 K HA 0.570 4.889 4.320 -0.000 0.000 0.192 38 K C 2.600 179.227 176.600 0.044 0.000 1.027 38 K CA 1.616 57.948 56.287 0.075 0.000 1.054 38 K CB -0.527 32.016 32.500 0.071 0.000 0.824 38 K HN 1.433 nan 8.250 nan 0.000 0.510 39 V N 0.566 120.485 119.914 0.008 0.000 2.568 39 V HA -0.174 3.946 4.120 -0.000 0.000 0.253 39 V C 2.077 178.122 176.094 -0.081 0.000 1.072 39 V CA 1.672 63.949 62.300 -0.038 0.000 1.084 39 V CB -0.332 31.459 31.823 -0.055 0.000 0.676 39 V HN 0.628 nan 8.190 nan 0.000 0.469 40 L N -0.324 120.860 121.223 -0.064 0.000 2.362 40 L HA -0.071 4.269 4.340 -0.000 0.000 0.219 40 L C 2.501 179.339 176.870 -0.054 0.000 1.134 40 L CA 1.383 56.123 54.840 -0.167 0.000 0.807 40 L CB -0.405 41.548 42.059 -0.177 0.000 0.927 40 L HN 0.312 nan 8.230 nan 0.000 0.447 41 S N -0.980 114.781 115.700 0.101 0.000 2.395 41 S HA -0.142 4.328 4.470 -0.000 0.000 0.225 41 S C 2.155 176.815 174.600 0.101 0.000 1.027 41 S CA 1.528 59.853 58.200 0.210 0.000 0.965 41 S CB -0.227 63.094 63.200 0.202 0.000 0.812 41 S HN 0.629 nan 8.310 nan 0.000 0.482 42 T N 0.794 115.351 114.554 0.006 0.000 2.821 42 T HA 0.017 4.367 4.350 -0.000 0.000 0.267 42 T C 1.722 176.332 174.700 -0.150 0.000 1.046 42 T CA 0.791 62.867 62.100 -0.040 0.000 1.139 42 T CB -0.524 68.313 68.868 -0.051 0.000 0.871 42 T HN 0.174 nan 8.240 nan 0.000 0.454 43 I N 0.118 120.523 120.570 -0.275 0.000 2.286 43 I HA 0.013 4.183 4.170 -0.000 0.000 0.248 43 I C 1.960 177.650 176.117 -0.712 0.000 1.115 43 I CA 1.126 62.109 61.300 -0.528 0.000 1.392 43 I CB -0.388 37.264 38.000 -0.579 0.000 1.065 43 I HN 0.167 nan 8.210 nan 0.000 0.418 44 F N 0.749 120.525 119.950 -0.289 0.000 2.206 44 F HA -0.115 4.412 4.527 -0.000 0.000 0.298 44 F C 2.459 178.179 175.800 -0.134 0.000 1.090 44 F CA 1.215 59.050 58.000 -0.274 0.000 1.323 44 F CB -0.732 38.133 39.000 -0.226 0.000 1.028 44 F HN 0.132 nan 8.300 nan 0.000 0.492 45 E N 0.025 120.314 120.200 0.148 0.000 2.150 45 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 45 E C 2.292 178.971 176.600 0.132 0.000 0.985 45 E CA 0.873 57.390 56.400 0.195 0.000 0.814 45 E CB -0.389 29.436 29.700 0.208 0.000 0.752 45 E HN 0.380 nan 8.360 nan 0.000 0.466 46 L N 0.086 121.289 121.223 -0.034 0.000 2.046 46 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 46 L C 2.219 179.093 176.870 0.006 0.000 1.077 46 L CA 1.060 55.853 54.840 -0.079 0.000 0.747 46 L CB -0.287 41.618 42.059 -0.256 0.000 0.896 46 L HN 0.079 nan 8.230 nan 0.000 0.432 47 F N -0.597 119.374 119.950 0.035 0.000 2.234 47 F HA -0.150 4.377 4.527 -0.000 0.000 0.299 47 F C 2.666 178.502 175.800 0.058 0.000 1.087 47 F CA 0.973 58.995 58.000 0.037 0.000 1.340 47 F CB -0.958 38.058 39.000 0.026 0.000 1.031 47 F HN -0.010 nan 8.300 nan 0.000 0.500 48 S N -0.427 115.425 115.700 0.253 0.000 2.406 48 S HA -0.099 4.371 4.470 -0.000 0.000 0.224 48 S C 2.107 176.706 174.600 -0.001 0.000 1.030 48 S CA 0.550 58.824 58.200 0.124 0.000 0.958 48 S CB -0.257 63.008 63.200 0.109 0.000 0.811 48 S HN 0.309 nan 8.310 nan 0.000 0.489 49 R N 1.987 122.536 120.500 0.082 0.000 2.133 49 R HA -0.163 4.177 4.340 -0.000 0.000 0.245 49 R C -1.157 175.188 176.300 0.076 0.000 1.137 49 R CA 2.106 58.286 56.100 0.134 0.000 0.947 49 R CB -1.504 28.967 30.300 0.285 0.000 0.865 49 R HN 0.288 nan 8.270 nan 0.000 0.437 50 P HA -0.141 nan 4.420 nan 0.000 0.215 50 P C 1.272 178.594 177.300 0.037 0.000 1.157 50 P CA 1.619 64.761 63.100 0.070 0.000 0.868 50 P CB -0.110 31.640 31.700 0.084 0.000 0.788 51 I N -1.361 119.223 120.570 0.023 0.000 2.226 51 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 51 I C 2.310 178.400 176.117 -0.045 0.000 1.100 51 I CA 1.480 62.779 61.300 -0.003 0.000 1.374 51 I CB -0.753 37.248 38.000 0.001 0.000 1.057 51 I HN -0.123 nan 8.210 nan 0.000 0.413 52 I N 1.001 121.500 120.570 -0.119 0.000 2.286 52 I HA -0.294 3.876 4.170 -0.000 0.000 0.248 52 I C 2.042 178.122 176.117 -0.061 0.000 1.115 52 I CA 1.803 62.997 61.300 -0.176 0.000 1.392 52 I CB -0.570 37.144 38.000 -0.476 0.000 1.065 52 I HN 0.307 nan 8.210 nan 0.000 0.418 53 N N 0.592 119.287 118.700 -0.008 0.000 2.171 53 N HA -0.159 4.581 4.740 -0.000 0.000 0.184 53 N C 2.165 177.702 175.510 0.045 0.000 1.021 53 N CA 1.732 54.808 53.050 0.044 0.000 0.854 53 N CB -0.175 38.354 38.487 0.070 0.000 0.994 53 N HN 0.288 nan 8.380 nan 0.000 0.426 54 K N 1.046 121.469 120.400 0.038 0.000 2.103 54 K HA 0.010 4.330 4.320 -0.000 0.000 0.204 54 K C 1.665 178.305 176.600 0.066 0.000 1.052 54 K CA 0.975 57.289 56.287 0.044 0.000 0.945 54 K CB -0.840 31.681 32.500 0.035 0.000 0.722 54 K HN 0.111 nan 8.250 nan 0.000 0.443 55 I N 0.860 121.471 120.570 0.068 0.000 2.439 55 I HA -0.041 4.128 4.170 -0.000 0.000 0.251 55 I C 2.864 179.111 176.117 0.216 0.000 1.139 55 I CA 1.331 62.711 61.300 0.134 0.000 1.438 55 I CB -1.165 36.869 38.000 0.057 0.000 1.085 55 I HN 0.381 nan 8.210 nan 0.000 0.427 56 A N 0.946 123.831 122.820 0.109 0.000 1.855 56 A HA -0.202 4.117 4.320 -0.000 0.000 0.215 56 A C 2.245 179.957 177.584 0.213 0.000 1.191 56 A CA 1.571 53.689 52.037 0.135 0.000 0.613 56 A CB -0.613 18.430 19.000 0.071 0.000 0.829 56 A HN 0.313 nan 8.150 nan 0.000 0.442 57 E N -0.159 120.119 120.200 0.129 0.000 2.097 57 E HA -0.169 4.180 4.350 -0.000 0.000 0.196 57 E C 1.715 178.361 176.600 0.076 0.000 1.000 57 E CA 1.357 57.808 56.400 0.086 0.000 0.804 57 E CB -0.116 29.615 29.700 0.051 0.000 0.740 57 E HN 0.520 nan 8.360 nan 0.000 0.454 58 K N -0.285 120.161 120.400 0.076 0.000 2.706 58 K HA -0.059 4.261 4.320 -0.000 0.000 0.217 58 K C -0.278 176.187 176.600 -0.224 0.000 1.019 58 K CA 0.497 56.755 56.287 -0.049 0.000 1.181 58 K CB -0.096 32.361 32.500 -0.072 0.000 0.940 58 K HN 0.271 nan 8.250 nan 0.000 0.491 59 H N -2.504 116.624 119.070 0.096 0.000 3.566 59 H HA 0.148 4.704 4.556 -0.001 0.000 0.259 59 H C 0.484 175.878 175.328 0.109 0.000 1.184 59 H CA 0.315 56.454 56.048 0.152 0.000 1.107 59 H CB 1.572 31.497 29.762 0.271 0.000 1.726 59 H HN 0.332 nan 8.280 nan 0.000 0.743 60 G N 0.571 109.443 108.800 0.119 0.000 2.160 60 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.251 60 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.251 60 G C -0.529 174.306 174.900 -0.108 0.000 1.008 60 G CA -0.011 45.077 45.100 -0.020 0.000 0.724 60 G HN 0.348 nan 8.290 nan 0.000 0.514 61 Y N -0.924 119.360 120.300 -0.026 0.000 2.342 61 Y HA 0.670 5.220 4.550 -0.001 0.000 0.334 61 Y C 1.133 176.942 175.900 -0.151 0.000 1.067 61 Y CA -0.920 57.121 58.100 -0.097 0.000 1.128 61 Y CB 0.971 39.397 38.460 -0.058 0.000 1.200 61 Y HN 0.155 nan 8.280 nan 0.000 0.464 62 I N 2.180 122.655 120.570 -0.157 0.000 2.886 62 I HA 0.361 4.530 4.170 -0.000 0.000 0.299 62 I C -0.524 175.535 176.117 -0.096 0.000 1.044 62 I CA -0.148 61.006 61.300 -0.242 0.000 1.310 62 I CB 0.902 38.518 38.000 -0.640 0.000 1.441 62 I HN 0.260 nan 8.210 nan 0.000 0.578 63 V N 2.666 122.572 119.914 -0.013 0.000 3.049 63 V HA 0.578 4.698 4.120 -0.000 0.000 0.309 63 V C -0.759 175.402 176.094 0.111 0.000 1.148 63 V CA -0.592 61.766 62.300 0.098 0.000 0.990 63 V CB 2.136 34.049 31.823 0.149 0.000 1.039 63 V HN 0.788 nan 8.190 nan 0.000 0.430 64 E N 1.013 121.296 120.200 0.138 0.000 2.407 64 E HA 0.574 4.924 4.350 -0.000 0.000 0.279 64 E C -1.749 174.835 176.600 -0.027 0.000 1.012 64 E CA -0.584 55.872 56.400 0.093 0.000 0.800 64 E CB 2.592 32.418 29.700 0.209 0.000 1.276 64 E HN 0.776 nan 8.360 nan 0.000 0.452 65 E N 1.420 121.568 120.200 -0.086 0.000 2.369 65 E HA 0.352 4.702 4.350 -0.000 0.000 0.270 65 E C -2.492 174.031 176.600 -0.128 0.000 0.909 65 E CA -2.199 54.083 56.400 -0.197 0.000 0.775 65 E CB 2.038 31.581 29.700 -0.261 0.000 1.270 65 E HN 0.219 nan 8.360 nan 0.000 0.445 66 P HA 0.025 nan 4.420 nan 0.000 0.252 66 P C 0.451 177.691 177.300 -0.100 0.000 1.694 66 P CA 0.455 63.507 63.100 -0.080 0.000 1.163 66 P CB -0.332 31.356 31.700 -0.021 0.000 1.934 67 K N 1.202 121.543 120.400 -0.098 0.000 2.107 67 K HA -0.223 4.097 4.320 -0.000 0.000 0.211 67 K C 1.540 178.068 176.600 -0.120 0.000 1.049 67 K CA 2.336 58.567 56.287 -0.093 0.000 0.927 67 K CB -1.767 30.686 32.500 -0.079 0.000 0.714 67 K HN 0.519 nan 8.250 nan 0.000 0.452 68 Q N 0.616 120.309 119.800 -0.178 0.000 2.837 68 Q HA 0.515 4.855 4.340 -0.000 0.000 0.235 68 Q C 1.651 177.488 176.000 -0.271 0.000 1.348 68 Q CA 1.125 56.760 55.803 -0.280 0.000 0.990 68 Q CB -1.579 26.871 28.738 -0.480 0.000 1.570 68 Q HN 1.120 nan 8.270 nan 0.000 0.575 69 Q N 0.378 120.092 119.800 -0.144 0.000 2.478 69 Q HA -0.352 3.987 4.340 -0.000 0.000 0.447 69 Q C 1.496 177.478 176.000 -0.030 0.000 0.743 69 Q CA 2.889 58.644 55.803 -0.079 0.000 0.966 69 Q CB -2.128 26.577 28.738 -0.056 0.000 1.221 69 Q HN 2.263 nan 8.270 nan 0.000 0.856 70 N N 1.621 120.324 118.700 0.006 0.000 2.418 70 N HA 0.422 5.161 4.740 -0.000 0.000 0.277 70 N C -0.095 175.564 175.510 0.249 0.000 1.317 70 N CA 0.946 54.056 53.050 0.099 0.000 0.922 70 N CB -0.389 38.156 38.487 0.097 0.000 1.194 70 N HN 0.811 nan 8.380 nan 0.000 0.485 71 H N -0.129 118.969 119.070 0.046 0.000 3.136 71 H HA 0.067 4.623 4.556 -0.000 0.000 0.313 71 H C -1.686 173.676 175.328 0.057 0.000 1.103 71 H CA -0.627 55.455 56.048 0.056 0.000 1.437 71 H CB 0.635 30.398 29.762 0.002 0.000 2.063 71 H HN 0.723 nan 8.280 nan 0.000 0.495 72 Y N 5.994 126.241 120.300 -0.087 0.000 2.411 72 Y HA 0.234 4.784 4.550 -0.001 0.000 0.333 72 Y C -2.549 173.212 175.900 -0.232 0.000 1.186 72 Y CA -0.986 56.992 58.100 -0.203 0.000 1.381 72 Y CB 0.877 39.024 38.460 -0.522 0.000 1.273 72 Y HN 0.351 nan 8.280 nan 0.000 0.546 73 P HA 0.201 nan 4.420 nan 0.000 0.293 73 P C -0.579 176.517 177.300 -0.340 0.000 1.305 73 P CA -0.326 62.226 63.100 -0.913 0.000 0.874 73 P CB 1.864 32.746 31.700 -1.363 0.000 1.288 74 D N -0.720 119.579 120.400 -0.169 0.000 2.117 74 D HA -0.036 4.604 4.640 -0.000 0.000 0.197 74 D C 0.052 176.036 176.300 -0.526 0.000 0.987 74 D CA 1.925 55.797 54.000 -0.214 0.000 0.829 74 D CB -0.207 40.662 40.800 0.115 0.000 0.961 74 D HN 0.315 nan 8.370 nan 0.000 0.460 75 F N -0.342 119.547 119.950 -0.102 0.000 2.536 75 F HA 0.297 4.823 4.527 -0.000 0.000 0.322 75 F C 0.026 175.788 175.800 -0.064 0.000 1.144 75 F CA -0.776 57.190 58.000 -0.057 0.000 0.924 75 F CB 2.020 40.999 39.000 -0.034 0.000 1.181 75 F HN -0.501 nan 8.300 nan 0.000 0.438 76 T N 5.272 119.925 114.554 0.165 0.000 2.767 76 T HA 0.642 4.992 4.350 -0.000 0.000 0.284 76 T C -0.503 174.332 174.700 0.225 0.000 0.973 76 T CA -0.486 61.757 62.100 0.238 0.000 0.996 76 T CB 0.615 69.713 68.868 0.383 0.000 0.927 76 T HN 0.243 nan 8.240 nan 0.000 0.456 77 L N 4.600 125.913 121.223 0.151 0.000 2.354 77 L HA 0.730 5.070 4.340 -0.000 0.000 0.269 77 L C -0.993 176.050 176.870 0.287 0.000 1.005 77 L CA -1.040 53.875 54.840 0.125 0.000 0.819 77 L CB 1.897 43.895 42.059 -0.102 0.000 1.311 77 L HN 0.881 nan 8.230 nan 0.000 0.423 78 Y N -0.362 120.077 120.300 0.231 0.000 2.598 78 Y HA 0.434 4.984 4.550 -0.001 0.000 0.333 78 Y C -1.218 174.640 175.900 -0.070 0.000 1.196 78 Y CA -1.389 56.781 58.100 0.116 0.000 1.145 78 Y CB 0.942 39.334 38.460 -0.113 0.000 1.349 78 Y HN 0.448 nan 8.280 nan 0.000 0.469 79 K N 4.304 124.547 120.400 -0.263 0.000 2.276 79 K HA 0.432 4.751 4.320 -0.000 0.000 0.283 79 K C -2.068 174.455 176.600 -0.129 0.000 1.044 79 K CA -2.145 53.873 56.287 -0.447 0.000 0.944 79 K CB 1.091 33.289 32.500 -0.502 0.000 1.012 79 K HN 0.461 nan 8.250 nan 0.000 0.472 80 P HA -0.218 nan 4.420 nan 0.000 0.215 80 P C 0.607 177.910 177.300 0.005 0.000 1.153 80 P CA 1.279 64.373 63.100 -0.009 0.000 0.853 80 P CB 0.158 31.825 31.700 -0.054 0.000 0.788 81 S N 0.488 116.159 115.700 -0.048 0.000 2.377 81 S HA -0.232 4.238 4.470 -0.000 0.000 0.224 81 S C 0.969 175.548 174.600 -0.034 0.000 1.042 81 S CA 1.451 59.626 58.200 -0.042 0.000 1.086 81 S CB -1.564 61.600 63.200 -0.060 0.000 0.995 81 S HN 0.309 nan 8.310 nan 0.000 0.428 82 E N 2.292 122.467 120.200 -0.042 0.000 2.201 82 E HA 0.259 4.609 4.350 -0.000 0.000 0.272 82 E C -2.113 174.463 176.600 -0.039 0.000 1.228 82 E CA -1.794 54.580 56.400 -0.043 0.000 1.305 82 E CB 0.558 30.232 29.700 -0.045 0.000 1.381 82 E HN 0.382 nan 8.360 nan 0.000 0.475 83 P HA -0.231 nan 4.420 nan 0.000 0.218 83 P C 1.137 178.249 177.300 -0.313 0.000 1.146 83 P CA 1.367 64.390 63.100 -0.128 0.000 0.813 83 P CB 0.076 31.666 31.700 -0.183 0.000 0.778 84 N N -0.220 118.346 118.700 -0.224 0.000 2.573 84 N HA -0.107 4.633 4.740 -0.000 0.000 0.187 84 N C 0.802 176.173 175.510 -0.232 0.000 1.107 84 N CA 0.744 53.646 53.050 -0.247 0.000 0.918 84 N CB -0.876 37.514 38.487 -0.162 0.000 0.966 84 N HN 0.298 nan 8.380 nan 0.000 0.448 85 K N 1.212 121.505 120.400 -0.178 0.000 2.357 85 K HA 0.251 4.571 4.320 -0.000 0.000 0.251 85 K C -0.906 175.598 176.600 -0.160 0.000 1.069 85 K CA -0.288 55.915 56.287 -0.140 0.000 0.994 85 K CB 1.031 33.497 32.500 -0.057 0.000 1.411 85 K HN 0.318 nan 8.250 nan 0.000 0.450 86 K N 2.662 122.880 120.400 -0.303 0.000 2.138 86 K HA 0.436 4.755 4.320 -0.000 0.000 0.263 86 K C -0.213 176.264 176.600 -0.206 0.000 0.965 86 K CA -0.654 55.440 56.287 -0.323 0.000 0.868 86 K CB 1.650 33.697 32.500 -0.755 0.000 1.083 86 K HN 0.302 nan 8.250 nan 0.000 0.443 87 I N 1.933 122.401 120.570 -0.169 0.000 2.353 87 I HA 0.267 4.436 4.170 -0.000 0.000 0.293 87 I C -0.132 175.846 176.117 -0.233 0.000 0.992 87 I CA -0.563 60.510 61.300 -0.379 0.000 1.268 87 I CB 1.707 39.285 38.000 -0.704 0.000 1.387 87 I HN 0.596 nan 8.210 nan 0.000 0.478 88 A N 7.983 130.546 122.820 -0.429 0.000 2.271 88 A HA 0.752 5.071 4.320 -0.000 0.000 0.317 88 A C -0.469 176.954 177.584 -0.269 0.000 1.245 88 A CA -0.405 51.356 52.037 -0.461 0.000 0.857 88 A CB 0.270 18.810 19.000 -0.767 0.000 1.175 88 A HN 0.679 nan 8.150 nan 0.000 0.512 89 I N 2.741 123.231 120.570 -0.133 0.000 2.420 89 I HA 0.238 4.408 4.170 -0.000 0.000 0.282 89 I C -1.034 175.138 176.117 0.091 0.000 1.019 89 I CA -0.479 60.843 61.300 0.036 0.000 1.130 89 I CB 1.650 39.688 38.000 0.064 0.000 1.262 89 I HN 0.552 nan 8.210 nan 0.000 0.454 90 D N 6.140 126.596 120.400 0.093 0.000 2.163 90 D HA 0.566 5.205 4.640 -0.000 0.000 0.248 90 D C -0.499 175.844 176.300 0.072 0.000 1.035 90 D CA -0.121 53.953 54.000 0.123 0.000 0.872 90 D CB 2.060 42.975 40.800 0.192 0.000 1.183 90 D HN 0.282 nan 8.370 nan 0.000 0.445 91 I N 3.278 123.918 120.570 0.116 0.000 2.330 91 I HA 0.266 4.436 4.170 -0.000 0.000 0.289 91 I C 0.062 176.227 176.117 0.081 0.000 1.001 91 I CA -0.659 60.686 61.300 0.076 0.000 1.193 91 I CB 0.762 38.883 38.000 0.202 0.000 1.345 91 I HN -0.071 nan 8.210 nan 0.000 0.461 92 K N 4.919 125.295 120.400 -0.040 0.000 2.281 92 K HA 0.919 5.238 4.320 -0.000 0.000 0.242 92 K C -0.940 175.730 176.600 0.118 0.000 0.971 92 K CA -0.848 55.455 56.287 0.027 0.000 0.834 92 K CB 2.525 34.953 32.500 -0.120 0.000 1.181 92 K HN 0.604 nan 8.250 nan 0.000 0.435 93 A N 0.365 123.390 122.820 0.340 0.000 2.515 93 A HA 0.730 5.050 4.320 -0.000 0.000 0.298 93 A C -0.839 177.023 177.584 0.463 0.000 1.059 93 A CA -0.512 51.779 52.037 0.423 0.000 0.698 93 A CB 2.057 21.308 19.000 0.418 0.000 1.289 93 A HN 0.556 nan 8.150 nan 0.000 0.404 94 T N -0.360 114.366 114.554 0.286 0.000 2.816 94 T HA 0.693 5.042 4.350 -0.000 0.000 0.299 94 T C -1.633 172.817 174.700 -0.416 0.000 1.230 94 T CA -0.267 61.751 62.100 -0.138 0.000 1.007 94 T CB 1.138 69.533 68.868 -0.788 0.000 1.289 94 T HN 1.317 nan 8.240 nan 0.000 0.508 95 Y N -0.544 119.402 120.300 -0.589 0.000 2.587 95 Y HA 0.857 5.406 4.550 -0.000 0.000 0.337 95 Y C -0.373 175.258 175.900 -0.450 0.000 1.065 95 Y CA -0.951 56.584 58.100 -0.941 0.000 1.126 95 Y CB 1.797 39.802 38.460 -0.759 0.000 1.279 95 Y HN 0.577 nan 8.280 nan 0.000 0.489 96 T N 1.607 115.991 114.554 -0.283 0.000 2.971 96 T HA 0.319 4.668 4.350 -0.000 0.000 0.304 96 T C -0.281 174.485 174.700 0.110 0.000 1.038 96 T CA -0.692 61.312 62.100 -0.160 0.000 1.007 96 T CB 0.770 69.544 68.868 -0.157 0.000 1.055 96 T HN 0.847 nan 8.240 nan 0.000 0.451 97 N N 2.260 121.065 118.700 0.175 0.000 2.395 97 N HA 0.071 4.811 4.740 -0.000 0.000 0.175 97 N C 0.086 175.649 175.510 0.089 0.000 1.029 97 N CA 0.422 53.566 53.050 0.156 0.000 0.897 97 N CB 0.299 38.884 38.487 0.164 0.000 0.991 97 N HN 0.343 nan 8.380 nan 0.000 0.441 98 K N 1.846 122.282 120.400 0.061 0.000 2.425 98 K HA 0.213 4.532 4.320 -0.000 0.000 0.259 98 K C -0.993 175.624 176.600 0.028 0.000 0.978 98 K CA -0.278 56.035 56.287 0.043 0.000 0.883 98 K CB 0.967 33.491 32.500 0.041 0.000 1.110 98 K HN -0.119 nan 8.250 nan 0.000 0.436 99 E N 3.283 123.498 120.200 0.024 0.000 2.366 99 E HA 0.054 4.404 4.350 -0.000 0.000 0.266 99 E C -0.303 176.303 176.600 0.010 0.000 1.015 99 E CA 0.361 56.766 56.400 0.008 0.000 0.906 99 E CB 0.244 29.945 29.700 0.003 0.000 0.979 99 E HN 0.665 nan 8.360 nan 0.000 0.443 100 N N 1.454 120.164 118.700 0.017 0.000 3.031 100 N HA -0.145 4.595 4.740 -0.000 0.000 0.232 100 N C -0.500 175.071 175.510 0.102 0.000 0.958 100 N CA 0.583 53.642 53.050 0.015 0.000 0.964 100 N CB -0.780 37.689 38.487 -0.031 0.000 1.086 100 N HN 0.475 nan 8.380 nan 0.000 0.558 101 E N 1.355 121.631 120.200 0.127 0.000 2.239 101 E HA 0.696 5.046 4.350 -0.000 0.000 0.261 101 E C 0.216 176.887 176.600 0.120 0.000 1.016 101 E CA -0.126 56.353 56.400 0.132 0.000 0.882 101 E CB 0.689 30.411 29.700 0.037 0.000 1.190 101 E HN 0.277 nan 8.360 nan 0.000 0.415 102 K N 2.052 122.354 120.400 -0.163 0.000 2.237 102 K HA 0.505 4.825 4.320 -0.000 0.000 0.270 102 K C 0.248 176.751 176.600 -0.161 0.000 1.015 102 K CA 0.023 56.094 56.287 -0.361 0.000 0.949 102 K CB -0.179 31.877 32.500 -0.741 0.000 0.976 102 K HN 0.532 nan 8.250 nan 0.000 0.472 103 I N -3.641 116.899 120.570 -0.049 0.000 3.042 103 I HA 0.932 5.102 4.170 -0.000 0.000 0.310 103 I C -0.264 175.838 176.117 -0.025 0.000 1.117 103 I CA -1.126 60.101 61.300 -0.122 0.000 1.003 103 I CB 1.234 39.031 38.000 -0.338 0.000 1.228 103 I HN 0.756 nan 8.210 nan 0.000 0.443 104 K N 2.433 122.672 120.400 -0.269 0.000 2.395 104 K HA 0.846 5.166 4.320 -0.000 0.000 0.247 104 K C -2.024 174.292 176.600 -0.474 0.000 0.973 104 K CA -0.434 55.746 56.287 -0.179 0.000 0.828 104 K CB 1.897 34.333 32.500 -0.106 0.000 1.272 104 K HN 0.605 nan 8.250 nan 0.000 0.439 105 F N -0.740 119.221 119.950 0.018 0.000 2.650 105 F HA 0.720 5.247 4.527 -0.001 0.000 0.320 105 F C 0.544 176.367 175.800 0.039 0.000 1.091 105 F CA -0.692 57.311 58.000 0.005 0.000 0.962 105 F CB 2.965 41.955 39.000 -0.018 0.000 1.363 105 F HN 0.471 nan 8.300 nan 0.000 0.482 106 T N 1.408 116.128 114.554 0.277 0.000 2.885 106 T HA 0.629 4.979 4.350 -0.000 0.000 0.285 106 T C 0.098 174.881 174.700 0.139 0.000 1.019 106 T CA -0.375 61.821 62.100 0.159 0.000 1.010 106 T CB 0.899 69.847 68.868 0.133 0.000 1.022 106 T HN 0.532 nan 8.240 nan 0.000 0.466 107 L N 2.341 123.607 121.223 0.071 0.000 3.135 107 L HA 0.516 4.856 4.340 -0.000 0.000 0.279 107 L C 0.914 177.821 176.870 0.062 0.000 1.200 107 L CA -0.462 54.417 54.840 0.065 0.000 1.016 107 L CB 0.288 42.370 42.059 0.038 0.000 1.391 107 L HN 0.903 nan 8.230 nan 0.000 0.588 108 G N -0.188 108.638 108.800 0.043 0.000 2.515 108 G HA2 0.081 4.040 3.960 -0.000 0.000 0.686 108 G HA3 0.081 4.040 3.960 -0.000 0.000 0.686 108 G C -0.195 174.658 174.900 -0.078 0.000 1.274 108 G CA -0.681 44.439 45.100 0.034 0.000 0.874 108 G HN 0.200 nan 8.290 nan 0.000 0.631 109 G N -1.011 107.704 108.800 -0.143 0.000 2.569 109 G HA2 0.583 4.543 3.960 -0.000 0.000 0.249 109 G HA3 0.583 4.543 3.960 -0.000 0.000 0.249 109 G C 0.558 175.230 174.900 -0.379 0.000 1.216 109 G CA 0.633 45.587 45.100 -0.243 0.000 0.845 109 G HN 1.777 nan 8.290 nan 0.000 0.568 110 Y N -2.193 117.892 120.300 -0.359 0.000 2.453 110 Y HA 0.211 4.761 4.550 -0.000 0.000 0.247 110 Y C 2.118 177.865 175.900 -0.255 0.000 1.124 110 Y CA 0.414 58.309 58.100 -0.341 0.000 1.243 110 Y CB -0.349 38.037 38.460 -0.124 0.000 1.213 110 Y HN 0.459 nan 8.280 nan 0.000 0.523 111 T N -2.307 111.909 114.554 -0.564 0.000 3.035 111 T HA 0.051 4.400 4.350 -0.000 0.000 0.259 111 T C 1.439 175.959 174.700 -0.300 0.000 1.078 111 T CA 0.683 62.544 62.100 -0.398 0.000 1.132 111 T CB -0.532 68.079 68.868 -0.428 0.000 0.900 111 T HN 0.410 nan 8.240 nan 0.000 0.480 112 S N 2.851 118.327 115.700 -0.374 0.000 2.702 112 S HA 0.191 4.661 4.470 -0.000 0.000 0.166 112 S C 1.558 175.966 174.600 -0.319 0.000 1.143 112 S CA 0.212 58.240 58.200 -0.287 0.000 1.904 112 S CB -1.181 61.903 63.200 -0.193 0.000 0.492 112 S HN 0.434 nan 8.310 nan 0.000 0.431 113 F N 1.251 121.092 119.950 -0.181 0.000 2.225 113 F HA -0.004 4.523 4.527 -0.001 0.000 0.302 113 F C 1.975 177.493 175.800 -0.471 0.000 1.068 113 F CA 0.807 58.675 58.000 -0.219 0.000 1.327 113 F CB -0.981 37.955 39.000 -0.107 0.000 1.043 113 F HN 0.193 nan 8.300 nan 0.000 0.506 114 I N 0.143 120.243 120.570 -0.783 0.000 2.546 114 I HA -0.135 4.035 4.170 -0.000 0.000 0.255 114 I C 2.361 178.226 176.117 -0.420 0.000 1.163 114 I CA 1.065 61.916 61.300 -0.748 0.000 1.457 114 I CB -0.303 37.315 38.000 -0.637 0.000 1.092 114 I HN 0.199 nan 8.210 nan 0.000 0.434 115 R N -0.353 119.971 120.500 -0.295 0.000 2.195 115 R HA 0.037 4.376 4.340 -0.000 0.000 0.197 115 R C 2.023 178.262 176.300 -0.101 0.000 0.990 115 R CA 0.466 56.472 56.100 -0.156 0.000 1.048 115 R CB -0.128 30.098 30.300 -0.122 0.000 0.997 115 R HN 0.376 nan 8.270 nan 0.000 0.502 116 N N 0.190 118.832 118.700 -0.096 0.000 2.258 116 N HA -0.123 4.617 4.740 -0.000 0.000 0.183 116 N C 0.683 176.200 175.510 0.012 0.000 1.029 116 N CA 1.470 54.502 53.050 -0.030 0.000 0.857 116 N CB 0.363 38.842 38.487 -0.013 0.000 1.008 116 N HN 0.056 nan 8.380 nan 0.000 0.433 117 N N -2.098 116.624 118.700 0.037 0.000 2.665 117 N HA -0.159 4.581 4.740 -0.000 0.000 0.159 117 N C 0.631 176.261 175.510 0.201 0.000 1.645 117 N CA 2.025 55.153 53.050 0.130 0.000 2.924 117 N CB -1.614 36.951 38.487 0.130 0.000 1.388 117 N HN 0.399 nan 8.380 nan 0.000 1.018 118 T N -3.291 111.348 114.554 0.141 0.000 2.999 118 T HA 0.454 4.804 4.350 -0.000 0.000 0.247 118 T C 0.967 175.727 174.700 0.100 0.000 1.012 118 T CA 0.836 63.016 62.100 0.132 0.000 1.048 118 T CB -0.247 68.682 68.868 0.101 0.000 1.020 118 T HN 0.577 nan 8.240 nan 0.000 0.478 119 K N 1.901 122.352 120.400 0.085 0.000 2.489 119 K HA 0.222 4.542 4.320 -0.000 0.000 0.278 119 K C 0.472 177.104 176.600 0.053 0.000 1.000 119 K CA 0.408 56.730 56.287 0.059 0.000 1.012 119 K CB -1.458 31.067 32.500 0.042 0.000 0.903 119 K HN 0.633 nan 8.250 nan 0.000 0.485 120 N N -1.049 117.598 118.700 -0.087 0.000 2.721 120 N HA -0.184 4.555 4.740 -0.000 0.000 0.249 120 N C -0.434 174.813 175.510 -0.437 0.000 1.072 120 N CA 0.876 53.738 53.050 -0.313 0.000 0.710 120 N CB -1.166 37.358 38.487 0.060 0.000 0.993 120 N HN 0.767 nan 8.380 nan 0.000 0.547 121 I N -1.272 119.001 120.570 -0.494 0.000 2.769 121 I HA 0.248 4.418 4.170 -0.000 0.000 0.298 121 I C 1.238 177.264 176.117 -0.152 0.000 1.128 121 I CA -0.938 60.203 61.300 -0.264 0.000 1.031 121 I CB 1.749 39.679 38.000 -0.117 0.000 1.235 121 I HN -0.214 nan 8.210 nan 0.000 0.423 122 V N 5.334 125.233 119.914 -0.025 0.000 2.270 122 V HA -0.146 3.974 4.120 -0.000 0.000 0.245 122 V C 0.082 176.067 176.094 -0.182 0.000 1.043 122 V CA 1.508 63.773 62.300 -0.057 0.000 1.014 122 V CB -0.803 30.967 31.823 -0.089 0.000 0.645 122 V HN 0.597 nan 8.190 nan 0.000 0.447 123 Y N -1.591 118.831 120.300 0.203 0.000 2.562 123 Y HA 0.545 5.095 4.550 -0.000 0.000 0.343 123 Y C -2.493 173.537 175.900 0.217 0.000 1.025 123 Y CA -3.140 55.020 58.100 0.101 0.000 1.082 123 Y CB 0.954 39.322 38.460 -0.153 0.000 1.264 123 Y HN -0.065 nan 8.280 nan 0.000 0.478 124 P HA -0.015 nan 4.420 nan 0.000 0.265 124 P C 0.495 178.043 177.300 0.413 0.000 1.193 124 P CA 0.334 63.610 63.100 0.294 0.000 0.765 124 P CB 0.402 32.214 31.700 0.187 0.000 0.823 125 F N 3.932 124.074 119.950 0.319 0.000 2.115 125 F HA -0.310 4.217 4.527 -0.001 0.000 0.300 125 F C 1.664 177.679 175.800 0.358 0.000 1.092 125 F CA 2.533 60.778 58.000 0.407 0.000 1.245 125 F CB -0.661 38.530 39.000 0.319 0.000 0.995 125 F HN 0.418 nan 8.300 nan 0.000 0.481 126 D N -0.915 119.703 120.400 0.363 0.000 2.228 126 D HA -0.280 4.360 4.640 -0.000 0.000 0.203 126 D C 1.724 178.057 176.300 0.055 0.000 0.988 126 D CA 1.592 55.709 54.000 0.195 0.000 0.864 126 D CB -0.746 40.149 40.800 0.159 0.000 0.928 126 D HN 0.465 nan 8.370 nan 0.000 0.469 127 Q N -1.136 118.658 119.800 -0.009 0.000 2.389 127 Q HA 0.039 4.379 4.340 -0.000 0.000 0.204 127 Q C -0.350 175.447 176.000 -0.339 0.000 0.944 127 Q CA 0.289 55.968 55.803 -0.206 0.000 0.908 127 Q CB 0.136 28.679 28.738 -0.325 0.000 1.002 127 Q HN 0.461 nan 8.270 nan 0.000 0.493 128 Y N 0.352 120.543 120.300 -0.182 0.000 2.327 128 Y HA 0.110 4.660 4.550 -0.001 0.000 0.336 128 Y C 1.155 176.916 175.900 -0.232 0.000 1.035 128 Y CA -0.549 57.375 58.100 -0.295 0.000 1.165 128 Y CB 0.607 38.786 38.460 -0.469 0.000 1.181 128 Y HN 0.063 nan 8.280 nan 0.000 0.494 129 I N -0.312 120.204 120.570 -0.089 0.000 3.941 129 I HA 0.604 4.774 4.170 -0.000 0.000 0.321 129 I C 0.422 176.543 176.117 0.006 0.000 1.284 129 I CA 0.042 61.329 61.300 -0.023 0.000 1.226 129 I CB 0.390 38.375 38.000 -0.026 0.000 1.045 129 I HN 0.435 nan 8.210 nan 0.000 0.420 130 A N 0.911 123.639 122.820 -0.152 0.000 2.520 130 A HA 0.655 4.975 4.320 -0.000 0.000 0.298 130 A C -1.326 176.016 177.584 -0.402 0.000 1.051 130 A CA -0.392 51.575 52.037 -0.116 0.000 0.690 130 A CB 0.891 19.766 19.000 -0.208 0.000 1.281 130 A HN 0.378 nan 8.150 nan 0.000 0.402 131 H N 1.785 120.893 119.070 0.062 0.000 2.866 131 H HA 0.246 4.802 4.556 -0.001 0.000 0.287 131 H C -1.327 174.158 175.328 0.262 0.000 1.106 131 H CA -0.323 55.785 56.048 0.100 0.000 1.396 131 H CB 0.628 30.510 29.762 0.199 0.000 1.469 131 H HN 0.676 nan 8.280 nan 0.000 0.500 132 W N 2.973 124.290 121.300 0.028 0.000 2.375 132 W HA 0.397 5.057 4.660 -0.001 0.000 0.336 132 W C 0.178 176.658 176.519 -0.064 0.000 1.160 132 W CA -0.681 56.638 57.345 -0.043 0.000 1.266 132 W CB 0.755 30.154 29.460 -0.102 0.000 1.195 132 W HN 0.325 nan 8.180 nan 0.000 0.599 133 I N 3.871 124.487 120.570 0.077 0.000 2.582 133 I HA 0.349 4.519 4.170 -0.000 0.000 0.292 133 I C -0.512 175.375 176.117 -0.382 0.000 1.066 133 I CA -1.129 60.102 61.300 -0.116 0.000 1.053 133 I CB 1.789 39.706 38.000 -0.137 0.000 1.241 133 I HN 0.178 nan 8.210 nan 0.000 0.421 134 I N 4.910 125.208 120.570 -0.454 0.000 2.359 134 I HA 0.412 4.582 4.170 -0.000 0.000 0.284 134 I C 0.506 176.085 176.117 -0.896 0.000 1.018 134 I CA -0.352 60.545 61.300 -0.671 0.000 1.173 134 I CB 1.773 39.535 38.000 -0.398 0.000 1.326 134 I HN 0.598 nan 8.210 nan 0.000 0.462 135 G N 5.373 113.275 108.800 -1.497 0.000 2.400 135 G HA2 0.645 4.605 3.960 -0.000 0.000 0.333 135 G HA3 0.645 4.605 3.960 -0.000 0.000 0.333 135 G C -1.627 172.765 174.900 -0.847 0.000 1.143 135 G CA -0.264 44.092 45.100 -1.239 0.000 0.914 135 G HN 0.391 nan 8.290 nan 0.000 0.480 136 Y N -0.020 120.155 120.300 -0.209 0.000 2.425 136 Y HA 0.509 5.059 4.550 -0.000 0.000 0.344 136 Y C -0.187 175.715 175.900 0.003 0.000 0.969 136 Y CA -0.760 57.197 58.100 -0.240 0.000 1.052 136 Y CB 2.922 40.855 38.460 -0.877 0.000 1.215 136 Y HN 0.341 nan 8.280 nan 0.000 0.451 137 V N 4.468 124.477 119.914 0.158 0.000 2.443 137 V HA 0.347 4.466 4.120 -0.000 0.000 0.293 137 V C -1.290 174.821 176.094 0.029 0.000 1.021 137 V CA -1.055 61.264 62.300 0.032 0.000 0.848 137 V CB 0.645 32.493 31.823 0.042 0.000 0.998 137 V HN 0.626 nan 8.190 nan 0.000 0.424 138 Y N 1.372 121.648 120.300 -0.040 0.000 2.364 138 Y HA 0.742 5.292 4.550 -0.000 0.000 0.340 138 Y C 0.254 176.183 175.900 0.048 0.000 0.975 138 Y CA -1.084 56.964 58.100 -0.088 0.000 1.089 138 Y CB 1.075 39.363 38.460 -0.287 0.000 1.192 138 Y HN 0.462 nan 8.280 nan 0.000 0.454 139 T N 4.857 119.523 114.554 0.186 0.000 2.738 139 T HA 0.165 4.514 4.350 -0.000 0.000 0.293 139 T C 0.164 175.052 174.700 0.315 0.000 0.913 139 T CA -0.388 61.816 62.100 0.173 0.000 1.103 139 T CB -0.193 68.755 68.868 0.133 0.000 0.880 139 T HN 0.670 nan 8.240 nan 0.000 0.526 140 R N 2.888 123.544 120.500 0.260 0.000 2.570 140 R HA 0.403 4.743 4.340 -0.000 0.000 0.277 140 R C -0.513 175.906 176.300 0.199 0.000 1.039 140 R CA 0.095 56.364 56.100 0.281 0.000 1.065 140 R CB 0.095 30.509 30.300 0.189 0.000 0.964 140 R HN 0.462 nan 8.270 nan 0.000 0.428 150 T N -1.226 113.090 114.554 -0.397 0.000 2.773 150 T HA 0.786 5.136 4.350 -0.000 0.000 0.337 150 T C 0.418 174.751 174.700 -0.612 0.000 1.086 150 T CA 0.076 61.918 62.100 -0.430 0.000 0.998 150 T CB 0.200 68.758 68.868 -0.516 0.000 1.281 150 T HN 0.768 nan 8.240 nan 0.000 0.525 151 Y N -2.361 117.842 120.300 -0.163 0.000 2.655 151 Y HA 0.555 5.105 4.550 -0.000 0.000 0.336 151 Y C 0.822 176.668 175.900 -0.089 0.000 1.154 151 Y CA -0.800 57.240 58.100 -0.100 0.000 1.055 151 Y CB 0.799 39.216 38.460 -0.073 0.000 1.295 151 Y HN 1.055 nan 8.280 nan 0.000 0.465 152 N N 0.069 118.835 118.700 0.110 0.000 2.478 152 N HA 0.406 5.146 4.740 -0.000 0.000 0.275 152 N C 0.562 176.101 175.510 0.048 0.000 1.221 152 N CA -0.124 52.953 53.050 0.045 0.000 0.979 152 N CB 0.605 39.106 38.487 0.024 0.000 1.202 152 N HN 0.736 nan 8.380 nan 0.000 0.564 153 I N -0.771 119.814 120.570 0.025 0.000 2.756 153 I HA -0.052 4.118 4.170 -0.000 0.000 0.262 153 I C 0.783 176.908 176.117 0.013 0.000 1.225 153 I CA 1.103 62.413 61.300 0.018 0.000 1.472 153 I CB -0.379 37.629 38.000 0.013 0.000 1.094 153 I HN 0.615 nan 8.210 nan 0.000 0.454 154 N N 0.823 119.533 118.700 0.018 0.000 2.412 154 N HA 0.008 4.748 4.740 -0.000 0.000 0.184 154 N C 0.857 176.377 175.510 0.017 0.000 1.101 154 N CA 0.474 53.532 53.050 0.013 0.000 0.881 154 N CB -0.007 38.488 38.487 0.013 0.000 0.969 154 N HN 0.580 nan 8.380 nan 0.000 0.459 155 E N 0.342 120.561 120.200 0.031 0.000 2.476 155 E HA 0.175 4.524 4.350 -0.000 0.000 0.196 155 E C 1.369 177.937 176.600 -0.053 0.000 1.029 155 E CA -0.218 56.202 56.400 0.033 0.000 0.896 155 E CB 0.263 30.060 29.700 0.162 0.000 1.012 155 E HN 0.232 nan 8.360 nan 0.000 0.475 156 L N 0.861 122.051 121.223 -0.055 0.000 2.103 156 L HA -0.257 4.082 4.340 -0.000 0.000 0.215 156 L C 1.403 178.203 176.870 -0.116 0.000 1.080 156 L CA 1.203 55.988 54.840 -0.091 0.000 0.764 156 L CB -0.467 41.560 42.059 -0.054 0.000 0.890 156 L HN 0.158 nan 8.230 nan 0.000 0.435 157 N N -0.631 118.018 118.700 -0.084 0.000 2.362 157 N HA -0.033 4.707 4.740 -0.000 0.000 0.204 157 N C 1.020 176.476 175.510 -0.091 0.000 1.166 157 N CA 0.344 53.347 53.050 -0.078 0.000 0.831 157 N CB 0.296 38.756 38.487 -0.045 0.000 1.008 157 N HN 0.420 nan 8.380 nan 0.000 0.472 158 E N -0.788 119.325 120.200 -0.146 0.000 2.444 158 E HA 0.218 4.568 4.350 -0.000 0.000 0.209 158 E C -0.137 176.281 176.600 -0.304 0.000 0.806 158 E CA -0.211 56.101 56.400 -0.147 0.000 1.240 158 E CB 0.807 30.477 29.700 -0.050 0.000 1.238 158 E HN 0.181 nan 8.360 nan 0.000 0.591 159 I N 4.759 124.992 120.570 -0.562 0.000 2.978 159 I HA -0.072 4.098 4.170 -0.000 0.000 0.293 159 I C -2.234 173.655 176.117 -0.381 0.000 1.218 159 I CA -0.904 59.916 61.300 -0.800 0.000 1.393 159 I CB -0.017 37.584 38.000 -0.664 0.000 1.394 159 I HN -0.210 nan 8.210 nan 0.000 0.541 160 P HA -0.042 nan 4.420 nan 0.000 0.250 160 P C -0.722 176.502 177.300 -0.127 0.000 1.198 160 P CA 0.314 63.342 63.100 -0.120 0.000 1.118 160 P CB -0.007 31.673 31.700 -0.033 0.000 1.208 161 K N 5.592 125.901 120.400 -0.152 0.000 2.350 161 K HA 0.070 4.390 4.320 -0.000 0.000 0.279 161 K C -1.023 175.469 176.600 -0.180 0.000 1.027 161 K CA -1.265 54.896 56.287 -0.211 0.000 0.969 161 K CB 0.301 32.646 32.500 -0.259 0.000 0.954 161 K HN 0.310 nan 8.250 nan 0.000 0.474 162 P HA -0.162 nan 4.420 nan 0.000 0.222 162 P C -0.634 176.725 177.300 0.099 0.000 1.147 162 P CA 1.493 64.543 63.100 -0.082 0.000 0.790 162 P CB -0.018 31.622 31.700 -0.100 0.000 0.780 163 Y N -4.974 115.374 120.300 0.080 0.000 2.713 163 Y HA 0.707 5.256 4.550 -0.001 0.000 0.335 163 Y C -0.827 175.145 175.900 0.119 0.000 1.222 163 Y CA -1.904 56.298 58.100 0.170 0.000 1.061 163 Y CB 0.191 38.844 38.460 0.321 0.000 1.314 163 Y HN -0.289 nan 8.280 nan 0.000 0.453 164 K N 1.085 121.734 120.400 0.414 0.000 2.646 164 K HA 0.750 5.070 4.320 -0.000 0.000 0.210 164 K C -0.235 176.533 176.600 0.280 0.000 1.020 164 K CA -0.451 55.996 56.287 0.267 0.000 1.040 164 K CB 0.385 32.968 32.500 0.138 0.000 1.253 164 K HN 2.368 nan 8.250 nan 0.000 0.532 165 G N -0.139 108.870 108.800 0.349 0.000 2.764 165 G HA2 0.437 4.397 3.960 -0.000 0.000 0.678 165 G HA3 0.437 4.397 3.960 -0.000 0.000 0.678 165 G C -0.809 174.193 174.900 0.170 0.000 1.341 165 G CA -0.019 45.200 45.100 0.199 0.000 0.836 165 G HN 1.803 nan 8.290 nan 0.000 0.632 166 V N -1.561 118.417 119.914 0.107 0.000 2.808 166 V HA 0.927 5.047 4.120 -0.000 0.000 0.308 166 V C -0.312 175.822 176.094 0.067 0.000 1.099 166 V CA -1.314 61.037 62.300 0.085 0.000 0.920 166 V CB 1.995 33.902 31.823 0.141 0.000 1.014 166 V HN 0.922 nan 8.190 nan 0.000 0.425 167 K N 2.055 122.487 120.400 0.053 0.000 2.422 167 K HA 0.862 5.182 4.320 -0.000 0.000 0.251 167 K C -1.636 175.024 176.600 0.101 0.000 0.933 167 K CA -0.717 55.554 56.287 -0.027 0.000 0.798 167 K CB 2.811 35.111 32.500 -0.334 0.000 1.238 167 K HN 0.732 nan 8.250 nan 0.000 0.428 168 V N 4.048 124.054 119.914 0.153 0.000 3.040 168 V HA 0.814 4.933 4.120 -0.000 0.000 0.312 168 V C -1.887 174.366 176.094 0.265 0.000 1.115 168 V CA -0.595 61.662 62.300 -0.073 0.000 0.998 168 V CB 1.669 33.249 31.823 -0.405 0.000 1.042 168 V HN 0.730 nan 8.190 nan 0.000 0.433 169 F N 4.074 123.949 119.950 -0.124 0.000 2.654 169 F HA 0.834 5.361 4.527 -0.000 0.000 0.308 169 F C -1.993 173.637 175.800 -0.282 0.000 1.108 169 F CA -1.219 56.708 58.000 -0.121 0.000 0.957 169 F CB 1.668 40.600 39.000 -0.113 0.000 1.309 169 F HN 0.554 nan 8.300 nan 0.000 0.446 170 L N 3.271 124.388 121.223 -0.177 0.000 2.349 170 L HA 0.762 5.102 4.340 -0.000 0.000 0.278 170 L C -1.195 175.567 176.870 -0.179 0.000 0.996 170 L CA -0.184 54.454 54.840 -0.336 0.000 0.825 170 L CB 1.564 43.352 42.059 -0.452 0.000 1.243 170 L HN 0.891 nan 8.230 nan 0.000 0.412 171 Q N 2.089 121.814 119.800 -0.125 0.000 2.391 171 Q HA 0.406 4.745 4.340 -0.000 0.000 0.279 171 Q C -1.594 174.342 176.000 -0.106 0.000 1.028 171 Q CA -0.532 55.212 55.803 -0.098 0.000 0.836 171 Q CB 1.905 30.700 28.738 0.096 0.000 1.414 171 Q HN 0.729 nan 8.270 nan 0.000 0.397 172 D N 1.540 121.845 120.400 -0.157 0.000 2.449 172 D HA 0.024 4.664 4.640 -0.000 0.000 0.236 172 D C 0.634 176.868 176.300 -0.110 0.000 1.149 172 D CA 0.259 54.243 54.000 -0.027 0.000 0.878 172 D CB 0.820 41.542 40.800 -0.130 0.000 1.198 172 D HN 0.551 nan 8.370 nan 0.000 0.446 173 K N 2.024 122.438 120.400 0.023 0.000 2.002 173 K HA -0.152 4.168 4.320 -0.000 0.000 0.209 173 K C 1.865 178.311 176.600 -0.258 0.000 1.048 173 K CA 1.291 57.547 56.287 -0.051 0.000 0.930 173 K CB -0.138 32.397 32.500 0.058 0.000 0.714 173 K HN 0.813 nan 8.250 nan 0.000 0.438 174 W N 0.606 121.615 121.300 -0.485 0.000 2.363 174 W HA -0.143 4.517 4.660 -0.001 0.000 0.296 174 W C 1.338 177.754 176.519 -0.170 0.000 1.212 174 W CA 0.604 57.497 57.345 -0.753 0.000 1.260 174 W CB -0.919 28.137 29.460 -0.674 0.000 1.131 174 W HN -0.093 nan 8.180 nan 0.000 0.530 175 V N 3.461 122.811 119.914 -0.940 0.000 2.332 175 V HA -0.324 3.796 4.120 -0.000 0.000 0.248 175 V C 2.492 178.413 176.094 -0.289 0.000 1.055 175 V CA 2.726 64.481 62.300 -0.909 0.000 1.038 175 V CB -0.815 30.414 31.823 -0.991 0.000 0.651 175 V HN 0.415 nan 8.190 nan 0.000 0.450 176 I N -1.599 118.872 120.570 -0.166 0.000 3.883 176 I HA 0.489 4.658 4.170 -0.000 0.000 0.326 176 I C 1.045 177.236 176.117 0.124 0.000 1.283 176 I CA -0.131 61.172 61.300 0.004 0.000 1.161 176 I CB -0.253 37.866 38.000 0.199 0.000 1.012 176 I HN 0.087 nan 8.210 nan 0.000 0.421 177 A N 1.609 124.515 122.820 0.143 0.000 2.445 177 A HA 0.621 4.941 4.320 -0.000 0.000 0.242 177 A C 0.587 178.372 177.584 0.335 0.000 1.075 177 A CA 0.416 52.618 52.037 0.275 0.000 0.777 177 A CB -0.079 19.143 19.000 0.370 0.000 1.013 177 A HN 0.518 nan 8.150 nan 0.000 0.493 178 G N -0.555 108.420 108.800 0.292 0.000 2.820 178 G HA2 0.492 4.452 3.960 -0.000 0.000 0.291 178 G HA3 0.492 4.452 3.960 -0.000 0.000 0.291 178 G C -0.262 174.775 174.900 0.229 0.000 1.323 178 G CA 0.217 45.391 45.100 0.124 0.000 1.055 178 G HN 0.717 nan 8.290 nan 0.000 0.520 179 D N -1.294 119.067 120.400 -0.066 0.000 2.388 179 D HA 0.145 4.785 4.640 -0.000 0.000 0.221 179 D C 0.312 176.615 176.300 0.004 0.000 1.133 179 D CA -0.073 53.746 54.000 -0.302 0.000 0.831 179 D CB -0.055 40.390 40.800 -0.591 0.000 0.962 179 D HN 0.179 nan 8.370 nan 0.000 0.502 180 L N 0.242 121.602 121.223 0.228 0.000 2.381 180 L HA 0.739 5.079 4.340 -0.000 0.000 0.268 180 L C 0.368 177.441 176.870 0.338 0.000 0.997 180 L CA -1.565 53.412 54.840 0.228 0.000 0.818 180 L CB 1.953 44.093 42.059 0.134 0.000 1.310 180 L HN -0.098 nan 8.230 nan 0.000 0.416 181 A N 1.548 124.553 122.820 0.308 0.000 2.292 181 A HA 0.610 4.929 4.320 -0.000 0.000 0.265 181 A C 0.808 178.495 177.584 0.172 0.000 1.133 181 A CA 0.399 52.585 52.037 0.249 0.000 0.807 181 A CB -0.092 19.114 19.000 0.344 0.000 1.102 181 A HN 0.837 nan 8.150 nan 0.000 0.502 189 I N 1.318 121.805 120.570 -0.138 0.000 2.752 189 I HA 0.102 4.272 4.170 -0.000 0.000 0.289 189 I C 1.619 177.637 176.117 -0.165 0.000 1.197 189 I CA 0.409 61.426 61.300 -0.472 0.000 1.432 189 I CB 0.533 38.069 38.000 -0.773 0.000 1.359 189 I HN 0.379 nan 8.210 nan 0.000 0.571 190 G N 4.193 112.943 108.800 -0.083 0.000 2.425 190 G HA2 0.514 4.474 3.960 -0.000 0.000 0.302 190 G HA3 0.514 4.474 3.960 -0.000 0.000 0.302 190 G C -0.226 174.728 174.900 0.090 0.000 1.159 190 G CA -0.464 44.665 45.100 0.049 0.000 0.865 190 G HN 0.697 nan 8.290 nan 0.000 0.515 191 S N 0.572 116.373 115.700 0.168 0.000 2.738 191 S HA 0.642 5.112 4.470 -0.000 0.000 0.284 191 S C 0.772 175.508 174.600 0.227 0.000 1.146 191 S CA -0.736 57.612 58.200 0.248 0.000 0.997 191 S CB 0.820 64.272 63.200 0.420 0.000 1.081 191 S HN 0.984 nan 8.310 nan 0.000 0.553 192 I N -1.328 119.365 120.570 0.204 0.000 3.246 192 I HA 0.254 4.424 4.170 -0.000 0.000 0.280 192 I C 0.127 176.359 176.117 0.192 0.000 1.239 192 I CA -0.180 61.167 61.300 0.077 0.000 1.336 192 I CB 0.041 37.962 38.000 -0.131 0.000 1.383 192 I HN 0.705 nan 8.210 nan 0.000 0.617 193 H N 3.058 122.103 119.070 -0.042 0.000 2.628 193 H HA 0.751 5.307 4.556 -0.000 0.000 0.250 193 H C -0.469 174.775 175.328 -0.141 0.000 1.442 193 H CA -0.241 55.783 56.048 -0.041 0.000 1.282 193 H CB 0.078 29.808 29.762 -0.054 0.000 1.487 193 H HN 0.814 nan 8.280 nan 0.000 0.544 194 A N 2.755 125.493 122.820 -0.138 0.000 2.539 194 A HA 0.551 4.870 4.320 -0.000 0.000 0.272 194 A C -0.938 176.535 177.584 -0.186 0.000 1.286 194 A CA -0.704 51.136 52.037 -0.329 0.000 0.792 194 A CB 0.963 19.669 19.000 -0.490 0.000 1.355 194 A HN 0.693 nan 8.150 nan 0.000 0.472 195 H N -1.787 117.230 119.070 -0.088 0.000 2.496 195 H HA 0.355 4.911 4.556 -0.001 0.000 0.342 195 H C 0.496 175.912 175.328 0.147 0.000 1.170 195 H CA 0.085 56.153 56.048 0.035 0.000 1.274 195 H CB 0.887 30.637 29.762 -0.020 0.000 1.538 195 H HN 0.710 nan 8.280 nan 0.000 0.542 196 Y N 2.011 122.469 120.300 0.262 0.000 2.173 196 Y HA -0.363 4.186 4.550 -0.001 0.000 0.282 196 Y C 2.008 177.966 175.900 0.096 0.000 1.192 196 Y CA 1.979 60.197 58.100 0.196 0.000 1.176 196 Y CB -0.061 38.457 38.460 0.097 0.000 0.969 196 Y HN 0.492 nan 8.280 nan 0.000 0.519 197 K N 0.357 120.706 120.400 -0.085 0.000 2.097 197 K HA -0.145 4.175 4.320 -0.000 0.000 0.205 197 K C 1.659 178.100 176.600 -0.266 0.000 1.050 197 K CA 1.726 57.883 56.287 -0.216 0.000 0.938 197 K CB -0.215 32.239 32.500 -0.076 0.000 0.718 197 K HN 0.431 nan 8.250 nan 0.000 0.442 198 D N -0.584 119.667 120.400 -0.248 0.000 2.219 198 D HA -0.136 4.503 4.640 -0.000 0.000 0.205 198 D C 1.571 177.551 176.300 -0.534 0.000 0.970 198 D CA 0.994 54.772 54.000 -0.370 0.000 0.851 198 D CB -0.048 40.500 40.800 -0.420 0.000 0.943 198 D HN 0.179 nan 8.370 nan 0.000 0.488 199 F N 0.833 120.482 119.950 -0.502 0.000 2.187 199 F HA -0.108 4.419 4.527 -0.000 0.000 0.295 199 F C 2.536 177.873 175.800 -0.773 0.000 1.091 199 F CA 0.407 57.927 58.000 -0.801 0.000 1.308 199 F CB -0.714 37.446 39.000 -1.401 0.000 1.030 199 F HN -0.199 nan 8.300 nan 0.000 0.487 200 V N 0.086 119.676 119.914 -0.539 0.000 2.261 200 V HA -0.257 3.862 4.120 -0.000 0.000 0.246 200 V C 2.179 178.129 176.094 -0.239 0.000 1.047 200 V CA 1.976 64.066 62.300 -0.349 0.000 1.015 200 V CB -0.675 30.926 31.823 -0.370 0.000 0.642 200 V HN 0.303 nan 8.190 nan 0.000 0.446 201 E N 0.198 120.251 120.200 -0.245 0.000 2.160 201 E HA -0.094 4.255 4.350 -0.000 0.000 0.195 201 E C 1.591 178.077 176.600 -0.190 0.000 0.991 201 E CA 0.934 57.223 56.400 -0.185 0.000 0.810 201 E CB -0.275 29.322 29.700 -0.173 0.000 0.742 201 E HN 0.732 nan 8.360 nan 0.000 0.466 202 G N 2.087 110.740 108.800 -0.246 0.000 2.255 202 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.239 202 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.239 202 G C 0.077 174.835 174.900 -0.237 0.000 1.083 202 G CA 0.303 45.251 45.100 -0.254 0.000 0.826 202 G HN 0.158 nan 8.290 nan 0.000 0.493 203 K N 0.830 121.076 120.400 -0.256 0.000 2.403 203 K HA 0.497 4.817 4.320 -0.000 0.000 0.235 203 K C 1.452 177.915 176.600 -0.228 0.000 1.142 203 K CA 0.173 56.336 56.287 -0.207 0.000 1.114 203 K CB -0.508 31.878 32.500 -0.189 0.000 1.777 203 K HN 0.396 nan 8.250 nan 0.000 0.424 204 G N 0.976 109.661 108.800 -0.191 0.000 2.546 204 G HA2 0.177 4.136 3.960 -0.000 0.000 0.239 204 G HA3 0.177 4.136 3.960 -0.000 0.000 0.239 204 G C 0.709 175.542 174.900 -0.111 0.000 1.476 204 G CA -0.270 44.736 45.100 -0.158 0.000 1.064 204 G HN 0.545 nan 8.290 nan 0.000 0.561 205 I N -4.153 116.341 120.570 -0.126 0.000 4.456 205 I HA 0.492 4.661 4.170 -0.000 0.000 0.329 205 I C -0.290 175.753 176.117 -0.123 0.000 1.313 205 I CA -0.427 60.761 61.300 -0.186 0.000 1.205 205 I CB 0.370 38.164 38.000 -0.343 0.000 1.179 205 I HN 0.027 nan 8.210 nan 0.000 0.419 206 F N 2.738 122.785 119.950 0.161 0.000 2.389 206 F HA 0.312 4.839 4.527 -0.001 0.000 0.337 206 F C 1.312 177.276 175.800 0.273 0.000 1.112 206 F CA -0.248 57.884 58.000 0.220 0.000 1.192 206 F CB 0.461 39.666 39.000 0.341 0.000 1.185 206 F HN -0.067 nan 8.300 nan 0.000 0.552 207 D N -0.045 120.586 120.400 0.384 0.000 2.162 207 D HA -0.019 4.621 4.640 -0.000 0.000 0.203 207 D C 0.540 176.933 176.300 0.155 0.000 0.967 207 D CA 1.065 55.215 54.000 0.251 0.000 0.840 207 D CB 0.124 41.023 40.800 0.164 0.000 0.972 207 D HN 0.423 nan 8.370 nan 0.000 0.482 208 S N -1.277 114.396 115.700 -0.045 0.000 2.618 208 S HA 0.295 4.764 4.470 -0.000 0.000 0.277 208 S C 0.503 174.578 174.600 -0.875 0.000 1.138 208 S CA -0.863 57.054 58.200 -0.471 0.000 0.844 208 S CB 2.674 65.746 63.200 -0.214 0.000 1.127 208 S HN -0.035 nan 8.310 nan 0.000 0.474 209 E N 0.213 119.593 120.200 -1.366 0.000 2.347 209 E HA -0.140 4.210 4.350 -0.000 0.000 0.196 209 E C 0.440 176.851 176.600 -0.315 0.000 1.008 209 E CA 0.976 56.741 56.400 -1.058 0.000 0.852 209 E CB -0.138 28.896 29.700 -1.111 0.000 0.783 209 E HN 0.671 nan 8.360 nan 0.000 0.505 210 D N 0.909 121.151 120.400 -0.262 0.000 2.117 210 D HA -0.183 4.456 4.640 -0.000 0.000 0.197 210 D C 1.675 177.936 176.300 -0.065 0.000 0.987 210 D CA 0.849 54.793 54.000 -0.094 0.000 0.829 210 D CB -0.090 40.675 40.800 -0.058 0.000 0.961 210 D HN 0.347 nan 8.370 nan 0.000 0.460 211 E N -0.108 120.042 120.200 -0.083 0.000 2.072 211 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 211 E C 2.028 178.477 176.600 -0.253 0.000 0.985 211 E CA 0.426 56.824 56.400 -0.004 0.000 0.801 211 E CB -0.094 29.694 29.700 0.145 0.000 0.750 211 E HN 0.225 nan 8.360 nan 0.000 0.452 212 F N 1.142 120.675 119.950 -0.696 0.000 2.134 212 F HA -0.159 4.368 4.527 -0.001 0.000 0.299 212 F C 1.857 177.482 175.800 -0.291 0.000 1.097 212 F CA 1.190 58.549 58.000 -1.068 0.000 1.264 212 F CB -0.312 38.264 39.000 -0.707 0.000 1.001 212 F HN -0.055 nan 8.300 nan 0.000 0.479 213 L N 0.156 121.120 121.223 -0.431 0.000 2.046 213 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 213 L C 2.176 178.918 176.870 -0.214 0.000 1.077 213 L CA 1.818 56.426 54.840 -0.387 0.000 0.747 213 L CB -0.791 41.228 42.059 -0.066 0.000 0.896 213 L HN 0.139 nan 8.230 nan 0.000 0.432 214 D N -1.233 119.108 120.400 -0.098 0.000 2.144 214 D HA -0.237 4.403 4.640 -0.000 0.000 0.200 214 D C 1.954 178.263 176.300 0.015 0.000 0.978 214 D CA 0.900 54.928 54.000 0.046 0.000 0.833 214 D CB 0.027 40.938 40.800 0.184 0.000 0.961 214 D HN 0.267 nan 8.370 nan 0.000 0.470 215 Y N -0.789 119.258 120.300 -0.421 0.000 2.145 215 Y HA -0.150 4.400 4.550 -0.001 0.000 0.286 215 Y C 1.617 177.224 175.900 -0.487 0.000 1.145 215 Y CA 1.672 59.327 58.100 -0.743 0.000 1.148 215 Y CB -0.498 37.365 38.460 -0.996 0.000 0.981 215 Y HN 0.055 nan 8.280 nan 0.000 0.507 216 W N 0.014 121.239 121.300 -0.124 0.000 2.584 216 W HA 0.044 4.704 4.660 -0.000 0.000 0.264 216 W C 2.427 178.877 176.519 -0.115 0.000 1.264 216 W CA 0.658 57.872 57.345 -0.219 0.000 1.306 216 W CB -0.082 29.113 29.460 -0.442 0.000 1.110 216 W HN -0.129 nan 8.180 nan 0.000 0.606 217 R N 0.071 120.604 120.500 0.055 0.000 2.075 217 R HA -0.017 4.323 4.340 -0.000 0.000 0.226 217 R C 1.456 177.792 176.300 0.060 0.000 1.114 217 R CA 1.009 57.135 56.100 0.043 0.000 0.972 217 R CB -0.379 29.923 30.300 0.002 0.000 0.869 217 R HN 0.083 nan 8.270 nan 0.000 0.437 218 N N -0.011 118.716 118.700 0.046 0.000 2.370 218 N HA -0.090 4.649 4.740 -0.000 0.000 0.198 218 N C -0.674 174.684 175.510 -0.254 0.000 1.156 218 N CA 0.212 53.246 53.050 -0.026 0.000 0.839 218 N CB 0.344 38.893 38.487 0.104 0.000 0.989 218 N HN 0.163 nan 8.380 nan 0.000 0.468 219 Y N 2.184 122.287 120.300 -0.329 0.000 2.568 219 Y HA 0.089 4.639 4.550 -0.001 0.000 0.338 219 Y C 0.493 176.266 175.900 -0.212 0.000 1.245 219 Y CA -0.368 57.452 58.100 -0.466 0.000 1.667 219 Y CB -0.436 37.753 38.460 -0.452 0.000 1.568 219 Y HN -0.098 nan 8.280 nan 0.000 0.471 230 Y N -0.566 119.452 120.300 -0.471 0.000 2.605 230 Y HA 0.620 5.170 4.550 -0.000 0.000 0.343 230 Y C 0.037 175.773 175.900 -0.272 0.000 1.036 230 Y CA -1.132 56.787 58.100 -0.302 0.000 1.065 230 Y CB 0.959 39.256 38.460 -0.271 0.000 1.288 230 Y HN -0.131 nan 8.280 nan 0.000 0.481 231 N N 0.210 118.998 118.700 0.147 0.000 2.166 231 N HA 0.063 4.803 4.740 -0.000 0.000 0.222 231 N C -1.167 174.518 175.510 0.291 0.000 1.282 231 N CA 0.162 53.298 53.050 0.143 0.000 0.890 231 N CB 0.567 39.080 38.487 0.042 0.000 1.114 231 N HN 0.885 nan 8.380 nan 0.000 0.494 232 N N -0.865 118.002 118.700 0.278 0.000 2.525 232 N HA 0.237 4.976 4.740 -0.000 0.000 0.270 232 N C 0.382 176.042 175.510 0.249 0.000 1.321 232 N CA -0.697 52.491 53.050 0.230 0.000 0.797 232 N CB 0.972 39.527 38.487 0.112 0.000 1.529 232 N HN -0.303 nan 8.380 nan 0.000 0.491 233 I N 0.429 121.064 120.570 0.108 0.000 2.248 233 I HA -0.249 3.920 4.170 -0.000 0.000 0.248 233 I C 2.143 178.342 176.117 0.137 0.000 1.107 233 I CA 1.925 63.281 61.300 0.094 0.000 1.373 233 I CB -0.652 37.262 38.000 -0.144 0.000 1.055 233 I HN 0.809 nan 8.210 nan 0.000 0.418 234 S N -0.292 115.461 115.700 0.089 0.000 2.348 234 S HA -0.258 4.212 4.470 -0.000 0.000 0.221 234 S C 2.104 176.760 174.600 0.093 0.000 1.033 234 S CA 1.626 59.874 58.200 0.080 0.000 1.010 234 S CB -0.632 62.605 63.200 0.062 0.000 0.891 234 S HN 0.552 nan 8.310 nan 0.000 0.442 235 E N -0.303 119.964 120.200 0.111 0.000 2.070 235 E HA -0.183 4.166 4.350 -0.000 0.000 0.197 235 E C 1.872 178.538 176.600 0.110 0.000 1.004 235 E CA 1.743 58.216 56.400 0.123 0.000 0.805 235 E CB -0.460 29.329 29.700 0.149 0.000 0.744 235 E HN 0.743 nan 8.360 nan 0.000 0.451 236 Y N 1.219 121.473 120.300 -0.077 0.000 2.030 236 Y HA -0.280 4.269 4.550 -0.000 0.000 0.274 236 Y C 2.103 177.937 175.900 -0.110 0.000 1.153 236 Y CA 2.127 60.021 58.100 -0.344 0.000 1.115 236 Y CB -0.287 37.903 38.460 -0.450 0.000 0.969 236 Y HN -0.115 nan 8.280 nan 0.000 0.488 237 R N 0.090 120.475 120.500 -0.191 0.000 2.170 237 R HA -0.205 4.135 4.340 -0.000 0.000 0.242 237 R C 1.805 177.801 176.300 -0.507 0.000 1.145 237 R CA 1.403 57.296 56.100 -0.345 0.000 0.984 237 R CB -0.430 29.836 30.300 -0.057 0.000 0.869 237 R HN 0.434 nan 8.270 nan 0.000 0.455 238 N N -0.136 118.453 118.700 -0.185 0.000 2.171 238 N HA -0.175 4.565 4.740 -0.000 0.000 0.184 238 N C 1.191 176.624 175.510 -0.129 0.000 1.021 238 N CA 0.910 53.940 53.050 -0.034 0.000 0.854 238 N CB -0.448 38.102 38.487 0.104 0.000 0.994 238 N HN 0.324 nan 8.380 nan 0.000 0.426 239 W N 2.897 124.016 121.300 -0.302 0.000 2.350 239 W HA -0.045 4.614 4.660 -0.000 0.000 0.289 239 W C 1.433 177.736 176.519 -0.360 0.000 1.215 239 W CA 0.984 58.182 57.345 -0.245 0.000 1.236 239 W CB -0.293 29.079 29.460 -0.146 0.000 1.130 239 W HN 0.075 nan 8.180 nan 0.000 0.541 240 I N -1.367 118.783 120.570 -0.701 0.000 3.550 240 I HA 0.034 4.204 4.170 -0.000 0.000 0.295 240 I C -0.301 175.445 176.117 -0.618 0.000 1.291 240 I CA 0.019 60.831 61.300 -0.813 0.000 1.298 240 I CB -1.170 36.392 38.000 -0.731 0.000 1.026 240 I HN -0.194 nan 8.210 nan 0.000 0.491 241 Y N 0.000 120.142 120.300 -0.264 0.000 2.660 241 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 241 Y CA 0.000 57.995 58.100 -0.176 0.000 1.940 241 Y CB 0.000 38.397 38.460 -0.105 0.000 1.050 241 Y HN 0.000 nan 8.280 nan 0.000 0.758