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 3frc_1_B DATA FIRST_RESID 4 DATA SEQUENCE NIVLYYFDAR GKAELIRLIF AYLGIEYTDK RFGVXGDAFV EFKNFKKEKD DATA SEQUENCE TPFEQVPILQ IGDLILAQSQ AIVRYLSKKY NICGESELNE FYADMIFCGV DATA SEQUENCE QDIHYKFNNT NLFKQNETTF LNEDLPKWSG YFEKLLKKNH XXXXNDKYYF DATA SEQUENCE VGNNLTYADL AVFNLYDDIE TKYPSSLKNF PLLKAHNEFI SNLPNIKNYI DATA SEQUENCE TNRKESVY 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.522 175.510 0.019 0.000 1.280 4 N CA 0.000 53.058 53.050 0.013 0.000 0.885 4 N CB 0.000 38.496 38.487 0.015 0.000 1.341 5 I N 2.605 123.172 120.570 -0.005 0.000 2.330 5 I HA 0.489 4.676 4.170 0.029 0.000 0.289 5 I C -0.530 175.586 176.117 -0.002 0.000 1.001 5 I CA -0.914 60.382 61.300 -0.008 0.000 1.193 5 I CB 1.490 39.433 38.000 -0.095 0.000 1.345 5 I HN 0.175 nan 8.210 nan 0.000 0.461 6 V N 7.070 126.985 119.914 0.001 0.000 2.487 6 V HA 0.406 4.543 4.120 0.029 0.000 0.298 6 V C -0.503 175.506 176.094 -0.141 0.000 1.028 6 V CA -0.709 61.517 62.300 -0.124 0.000 0.860 6 V CB 2.179 33.842 31.823 -0.268 0.000 0.991 6 V HN 0.434 nan 8.190 nan 0.000 0.427 7 L N 5.902 127.060 121.223 -0.108 0.000 2.296 7 L HA 0.628 4.986 4.340 0.029 0.000 0.286 7 L C -1.265 175.450 176.870 -0.259 0.000 1.023 7 L CA -0.008 54.813 54.840 -0.032 0.000 0.812 7 L CB 0.983 43.147 42.059 0.176 0.000 1.223 7 L HN 0.558 nan 8.230 nan 0.000 0.421 8 Y N 5.672 125.967 120.300 -0.008 0.000 2.335 8 Y HA 0.608 5.176 4.550 0.029 0.000 0.338 8 Y C -0.572 175.159 175.900 -0.282 0.000 0.977 8 Y CA -0.220 57.706 58.100 -0.291 0.000 1.114 8 Y CB 1.347 39.570 38.460 -0.394 0.000 1.182 8 Y HN 0.614 nan 8.280 nan 0.000 0.463 9 Y N 1.488 121.441 120.300 -0.578 0.000 2.764 9 Y HA 0.500 5.066 4.550 0.027 0.000 0.331 9 Y C -1.400 174.075 175.900 -0.708 0.000 1.280 9 Y CA -2.413 55.405 58.100 -0.470 0.000 1.065 9 Y CB 0.988 39.371 38.460 -0.128 0.000 1.319 9 Y HN 0.440 nan 8.280 nan 0.000 0.453 10 F N 1.348 120.804 119.950 -0.823 0.000 2.435 10 F HA 0.161 4.708 4.527 0.033 0.000 0.316 10 F C 0.805 176.502 175.800 -0.173 0.000 1.220 10 F CA 0.121 57.863 58.000 -0.431 0.000 1.241 10 F CB 0.285 38.977 39.000 -0.514 0.000 1.234 10 F HN 0.402 nan 8.300 nan 0.000 0.569 11 D N 1.190 121.675 120.400 0.141 0.000 2.600 11 D HA 0.448 5.105 4.640 0.029 0.000 0.226 11 D C -0.727 175.651 176.300 0.131 0.000 1.119 11 D CA 0.321 54.389 54.000 0.113 0.000 1.051 11 D CB -0.553 40.303 40.800 0.092 0.000 1.106 11 D HN 0.640 nan 8.370 nan 0.000 0.491 12 A N 2.520 125.465 122.820 0.209 0.000 2.586 12 A HA 0.519 4.857 4.320 0.029 0.000 0.290 12 A C 0.630 178.393 177.584 0.299 0.000 1.086 12 A CA -0.737 51.432 52.037 0.220 0.000 0.665 12 A CB 1.149 20.268 19.000 0.199 0.000 1.279 12 A HN 0.266 nan 8.150 nan 0.000 0.423 13 R N 0.178 120.798 120.500 0.200 0.000 2.041 13 R HA 0.304 4.661 4.340 0.029 0.000 0.221 13 R C 1.842 178.194 176.300 0.087 0.000 1.196 13 R CA 1.190 57.372 56.100 0.136 0.000 0.969 13 R CB -0.637 29.723 30.300 0.100 0.000 0.858 13 R HN 1.499 nan 8.270 nan 0.000 0.444 14 G N 2.108 110.975 108.800 0.112 0.000 2.684 14 G HA2 -0.379 3.599 3.960 0.029 0.000 0.342 14 G HA3 -0.379 3.599 3.960 0.029 0.000 0.342 14 G C 0.607 175.447 174.900 -0.100 0.000 1.316 14 G CA 0.962 46.107 45.100 0.076 0.000 0.994 14 G HN 0.251 nan 8.290 nan 0.000 0.541 15 K N 1.377 121.659 120.400 -0.196 0.000 2.487 15 K HA 0.374 4.711 4.320 0.029 0.000 0.192 15 K C 2.245 178.580 176.600 -0.440 0.000 1.027 15 K CA 1.180 57.317 56.287 -0.251 0.000 1.054 15 K CB 0.049 32.522 32.500 -0.045 0.000 0.824 15 K HN 0.619 nan 8.250 nan 0.000 0.510 16 A N -0.051 122.328 122.820 -0.736 0.000 2.229 16 A HA 0.036 4.373 4.320 0.029 0.000 0.211 16 A C 1.905 179.351 177.584 -0.230 0.000 1.193 16 A CA 0.216 51.934 52.037 -0.532 0.000 0.879 16 A CB 0.153 18.724 19.000 -0.716 0.000 0.911 16 A HN 0.096 nan 8.150 nan 0.000 0.492 17 E N 0.387 120.508 120.200 -0.131 0.000 2.106 17 E HA -0.093 4.274 4.350 0.029 0.000 0.192 17 E C 1.757 178.366 176.600 0.015 0.000 0.984 17 E CA 0.880 57.288 56.400 0.014 0.000 0.806 17 E CB -0.299 29.450 29.700 0.081 0.000 0.750 17 E HN 0.514 nan 8.360 nan 0.000 0.458 18 L N 0.119 121.342 121.223 -0.000 0.000 2.083 18 L HA -0.164 4.194 4.340 0.029 0.000 0.209 18 L C 2.143 178.925 176.870 -0.147 0.000 1.083 18 L CA 1.230 56.068 54.840 -0.004 0.000 0.752 18 L CB -0.240 41.859 42.059 0.066 0.000 0.899 18 L HN 0.271 nan 8.230 nan 0.000 0.433 19 I N -0.514 119.916 120.570 -0.234 0.000 2.179 19 I HA -0.330 3.857 4.170 0.029 0.000 0.242 19 I C 2.697 178.437 176.117 -0.629 0.000 1.088 19 I CA 1.205 62.216 61.300 -0.481 0.000 1.357 19 I CB -0.303 37.428 38.000 -0.447 0.000 1.051 19 I HN 0.226 nan 8.210 nan 0.000 0.409 20 R N 0.523 120.822 120.500 -0.335 0.000 2.081 20 R HA -0.137 4.220 4.340 0.029 0.000 0.235 20 R C 2.336 178.430 176.300 -0.344 0.000 1.131 20 R CA 1.260 57.222 56.100 -0.230 0.000 0.960 20 R CB -0.492 29.837 30.300 0.049 0.000 0.856 20 R HN 0.351 nan 8.270 nan 0.000 0.436 21 L N 0.470 121.565 121.223 -0.212 0.000 2.046 21 L HA -0.179 4.178 4.340 0.029 0.000 0.208 21 L C 2.395 179.183 176.870 -0.138 0.000 1.077 21 L CA 1.219 55.975 54.840 -0.141 0.000 0.747 21 L CB -0.323 41.771 42.059 0.059 0.000 0.896 21 L HN 0.174 nan 8.230 nan 0.000 0.432 22 I N -1.042 119.406 120.570 -0.203 0.000 2.226 22 I HA -0.325 3.862 4.170 0.029 0.000 0.245 22 I C 2.319 178.361 176.117 -0.126 0.000 1.100 22 I CA 1.593 62.782 61.300 -0.186 0.000 1.374 22 I CB -0.275 37.539 38.000 -0.311 0.000 1.057 22 I HN 0.141 nan 8.210 nan 0.000 0.413 23 F N 0.555 120.347 119.950 -0.263 0.000 2.186 23 F HA -0.226 4.339 4.527 0.063 0.000 0.299 23 F C 2.644 178.327 175.800 -0.195 0.000 1.090 23 F CA 0.558 58.380 58.000 -0.298 0.000 1.307 23 F CB -0.268 38.418 39.000 -0.523 0.000 1.019 23 F HN 0.062 nan 8.300 nan 0.000 0.489 24 A N -0.229 122.567 122.820 -0.040 0.000 1.855 24 A HA -0.277 4.060 4.320 0.029 0.000 0.215 24 A C 1.898 179.468 177.584 -0.024 0.000 1.191 24 A CA 1.473 53.456 52.037 -0.090 0.000 0.613 24 A CB -1.488 17.325 19.000 -0.311 0.000 0.829 24 A HN 0.519 nan 8.150 nan 0.000 0.442 25 Y N 0.402 120.635 120.300 -0.110 0.000 2.151 25 Y HA -0.163 4.403 4.550 0.027 0.000 0.284 25 Y C 1.777 177.625 175.900 -0.087 0.000 1.166 25 Y CA 2.023 60.068 58.100 -0.093 0.000 1.163 25 Y CB -0.152 38.249 38.460 -0.098 0.000 0.974 25 Y HN 0.202 nan 8.280 nan 0.000 0.511 26 L N -0.353 120.789 121.223 -0.135 0.000 2.599 26 L HA 0.153 4.510 4.340 0.029 0.000 0.230 26 L C 1.617 178.350 176.870 -0.227 0.000 1.141 26 L CA 0.621 55.309 54.840 -0.254 0.000 0.877 26 L CB -0.613 41.245 42.059 -0.335 0.000 1.009 26 L HN 0.525 nan 8.230 nan 0.000 0.447 27 G N 1.237 109.943 108.800 -0.156 0.000 2.198 27 G HA2 -0.295 3.682 3.960 0.029 0.000 0.260 27 G HA3 -0.295 3.682 3.960 0.029 0.000 0.260 27 G C 0.177 175.025 174.900 -0.086 0.000 1.025 27 G CA -0.059 44.978 45.100 -0.105 0.000 0.769 27 G HN 0.329 nan 8.290 nan 0.000 0.507 28 I N 0.744 121.257 120.570 -0.096 0.000 2.395 28 I HA 0.239 4.427 4.170 0.029 0.000 0.289 28 I C 0.323 176.381 176.117 -0.099 0.000 1.023 28 I CA -0.678 60.537 61.300 -0.142 0.000 1.350 28 I CB 0.920 38.767 38.000 -0.256 0.000 1.409 28 I HN -0.016 nan 8.210 nan 0.000 0.507 29 E N 7.056 127.199 120.200 -0.096 0.000 2.259 29 E HA 0.280 4.647 4.350 0.029 0.000 0.281 29 E C -1.117 175.437 176.600 -0.077 0.000 1.037 29 E CA 0.002 56.358 56.400 -0.073 0.000 0.854 29 E CB 1.251 30.908 29.700 -0.072 0.000 1.051 29 E HN 0.508 nan 8.360 nan 0.000 0.409 30 Y N -1.737 118.393 120.300 -0.285 0.000 2.656 30 Y HA 0.455 5.009 4.550 0.007 0.000 0.334 30 Y C -0.810 174.981 175.900 -0.182 0.000 1.179 30 Y CA -1.160 56.759 58.100 -0.301 0.000 1.050 30 Y CB 0.946 39.081 38.460 -0.540 0.000 1.308 30 Y HN 0.067 nan 8.280 nan 0.000 0.456 31 T N 2.188 116.624 114.554 -0.196 0.000 2.744 31 T HA 0.172 4.539 4.350 0.029 0.000 0.291 31 T C -1.083 173.502 174.700 -0.192 0.000 0.957 31 T CA -0.251 61.696 62.100 -0.254 0.000 1.002 31 T CB 0.587 69.362 68.868 -0.155 0.000 0.919 31 T HN 0.598 nan 8.240 nan 0.000 0.468 32 D N 3.374 123.609 120.400 -0.276 0.000 2.494 32 D HA 0.133 4.791 4.640 0.029 0.000 0.217 32 D C -0.147 176.095 176.300 -0.097 0.000 1.153 32 D CA -0.399 53.559 54.000 -0.069 0.000 0.954 32 D CB 0.225 40.993 40.800 -0.053 0.000 1.034 32 D HN 0.261 nan 8.370 nan 0.000 0.518 33 K N 3.258 123.554 120.400 -0.173 0.000 2.276 33 K HA 0.399 4.736 4.320 0.029 0.000 0.285 33 K C 0.018 176.449 176.600 -0.282 0.000 1.062 33 K CA -0.449 55.710 56.287 -0.215 0.000 0.918 33 K CB 1.482 33.809 32.500 -0.289 0.000 1.055 33 K HN 0.225 nan 8.250 nan 0.000 0.477 34 R N 2.793 123.158 120.500 -0.225 0.000 2.480 34 R HA 0.310 4.668 4.340 0.029 0.000 0.306 34 R C -0.581 175.593 176.300 -0.211 0.000 0.958 34 R CA -0.672 55.268 56.100 -0.267 0.000 0.861 34 R CB 1.125 31.385 30.300 -0.067 0.000 1.171 34 R HN 0.412 nan 8.270 nan 0.000 0.445 35 F N 1.294 121.188 119.950 -0.095 0.000 2.484 35 F HA 0.245 4.791 4.527 0.031 0.000 0.360 35 F C 1.687 177.516 175.800 0.048 0.000 1.101 35 F CA 0.785 58.748 58.000 -0.062 0.000 1.251 35 F CB 1.045 39.913 39.000 -0.220 0.000 1.132 35 F HN 0.893 nan 8.300 nan 0.000 0.570 36 G N 1.458 110.415 108.800 0.262 0.000 2.157 36 G HA2 -0.220 3.757 3.960 0.029 0.000 0.239 36 G HA3 -0.220 3.757 3.960 0.029 0.000 0.239 36 G C -0.186 174.788 174.900 0.123 0.000 0.982 36 G CA -0.129 45.083 45.100 0.188 0.000 0.650 36 G HN 0.542 nan 8.290 nan 0.000 0.527 40 D N 2.040 122.507 120.400 0.112 0.000 2.393 40 D HA 0.604 5.261 4.640 0.029 0.000 0.232 40 D C 1.491 177.898 176.300 0.178 0.000 1.192 40 D CA 0.435 54.517 54.000 0.136 0.000 0.882 40 D CB 1.236 42.110 40.800 0.123 0.000 1.038 40 D HN 0.412 nan 8.370 nan 0.000 0.499 41 A N 4.102 127.053 122.820 0.218 0.000 1.940 41 A HA -0.211 4.126 4.320 0.029 0.000 0.219 41 A C 1.907 179.646 177.584 0.257 0.000 1.176 41 A CA 0.915 53.118 52.037 0.278 0.000 0.631 41 A CB -0.656 18.564 19.000 0.366 0.000 0.814 41 A HN 0.643 nan 8.150 nan 0.000 0.446 42 F N 0.139 120.175 119.950 0.143 0.000 2.075 42 F HA -0.145 4.400 4.527 0.031 0.000 0.297 42 F C 2.414 178.275 175.800 0.102 0.000 1.113 42 F CA 1.983 60.068 58.000 0.143 0.000 1.218 42 F CB -0.217 38.837 39.000 0.091 0.000 0.984 42 F HN 0.040 nan 8.300 nan 0.000 0.472 43 V N 0.185 120.257 119.914 0.263 0.000 2.295 43 V HA -0.301 3.837 4.120 0.029 0.000 0.246 43 V C 2.184 178.289 176.094 0.019 0.000 1.049 43 V CA 2.264 64.642 62.300 0.131 0.000 1.024 43 V CB -0.627 31.272 31.823 0.127 0.000 0.648 43 V HN 0.338 nan 8.190 nan 0.000 0.447 44 E N -0.736 119.475 120.200 0.019 0.000 2.085 44 E HA -0.259 4.108 4.350 0.029 0.000 0.194 44 E C 2.061 178.482 176.600 -0.298 0.000 0.994 44 E CA 1.630 58.001 56.400 -0.049 0.000 0.801 44 E CB -0.237 29.503 29.700 0.066 0.000 0.743 44 E HN 0.597 nan 8.360 nan 0.000 0.453 45 F N 2.118 121.655 119.950 -0.689 0.000 2.134 45 F HA -0.148 4.394 4.527 0.026 0.000 0.299 45 F C 1.896 177.461 175.800 -0.392 0.000 1.097 45 F CA 1.425 58.878 58.000 -0.911 0.000 1.264 45 F CB -0.049 38.495 39.000 -0.761 0.000 1.001 45 F HN -0.199 nan 8.300 nan 0.000 0.479 46 K N 0.281 120.454 120.400 -0.379 0.000 2.044 46 K HA -0.243 4.094 4.320 0.029 0.000 0.210 46 K C 1.842 178.286 176.600 -0.259 0.000 1.049 46 K CA 2.122 58.204 56.287 -0.341 0.000 0.927 46 K CB -0.626 31.769 32.500 -0.175 0.000 0.713 46 K HN 0.436 nan 8.250 nan 0.000 0.443 47 N N 0.187 118.791 118.700 -0.161 0.000 2.104 47 N HA -0.189 4.568 4.740 0.029 0.000 0.190 47 N C 1.759 177.200 175.510 -0.114 0.000 1.024 47 N CA 1.055 54.044 53.050 -0.102 0.000 0.853 47 N CB -0.228 38.240 38.487 -0.031 0.000 1.008 47 N HN 0.102 nan 8.380 nan 0.000 0.424 48 F N 2.294 122.074 119.950 -0.283 0.000 2.095 48 F HA -0.140 4.399 4.527 0.021 0.000 0.298 48 F C 1.973 177.596 175.800 -0.296 0.000 1.104 48 F CA 1.470 59.317 58.000 -0.255 0.000 1.232 48 F CB -0.070 38.785 39.000 -0.242 0.000 0.987 48 F HN -0.157 nan 8.300 nan 0.000 0.475 49 K N -0.291 119.839 120.400 -0.450 0.000 2.147 49 K HA -0.167 4.170 4.320 0.029 0.000 0.205 49 K C 1.885 178.252 176.600 -0.389 0.000 1.049 49 K CA 1.306 57.296 56.287 -0.495 0.000 0.936 49 K CB -0.088 32.120 32.500 -0.487 0.000 0.722 49 K HN 0.113 nan 8.250 nan 0.000 0.446 50 K N 0.866 121.081 120.400 -0.309 0.000 2.137 50 K HA -0.055 4.282 4.320 0.029 0.000 0.202 50 K C 1.786 178.250 176.600 -0.226 0.000 1.052 50 K CA 0.982 57.134 56.287 -0.224 0.000 0.961 50 K CB -0.068 32.335 32.500 -0.163 0.000 0.741 50 K HN 0.194 nan 8.250 nan 0.000 0.452 51 E N 0.393 120.435 120.200 -0.262 0.000 2.107 51 E HA -0.076 4.291 4.350 0.029 0.000 0.191 51 E C -0.228 176.186 176.600 -0.310 0.000 0.982 51 E CA 0.907 57.165 56.400 -0.236 0.000 0.809 51 E CB 0.325 29.915 29.700 -0.183 0.000 0.756 51 E HN -0.078 nan 8.360 nan 0.000 0.459 52 K N 1.026 121.118 120.400 -0.514 0.000 2.164 52 K HA 0.114 4.451 4.320 0.029 0.000 0.258 52 K C -1.091 175.266 176.600 -0.404 0.000 0.951 52 K CA -0.478 55.492 56.287 -0.530 0.000 0.844 52 K CB 1.734 33.684 32.500 -0.917 0.000 1.099 52 K HN -0.144 nan 8.250 nan 0.000 0.435 53 D N 1.679 121.919 120.400 -0.268 0.000 2.470 53 D HA 0.045 4.702 4.640 0.029 0.000 0.226 53 D C -0.853 175.331 176.300 -0.193 0.000 1.196 53 D CA 0.149 54.028 54.000 -0.202 0.000 0.979 53 D CB 0.051 40.764 40.800 -0.145 0.000 1.059 53 D HN 0.274 nan 8.370 nan 0.000 0.515 54 T N 4.311 118.740 114.554 -0.209 0.000 2.806 54 T HA 0.240 4.607 4.350 0.029 0.000 0.290 54 T C -1.092 173.500 174.700 -0.180 0.000 0.966 54 T CA -1.232 60.779 62.100 -0.148 0.000 1.060 54 T CB 1.688 70.496 68.868 -0.099 0.000 0.927 54 T HN 0.311 nan 8.240 nan 0.000 0.485 55 P HA 0.047 nan 4.420 nan 0.000 0.219 55 P C 0.380 177.270 177.300 -0.683 0.000 1.150 55 P CA 1.210 63.952 63.100 -0.596 0.000 0.814 55 P CB 0.185 31.334 31.700 -0.918 0.000 0.787 56 F N -1.136 118.842 119.950 0.048 0.000 2.825 56 F HA 0.274 4.818 4.527 0.029 0.000 0.322 56 F C 0.371 176.223 175.800 0.087 0.000 1.127 56 F CA -0.557 57.479 58.000 0.061 0.000 1.164 56 F CB 0.002 39.047 39.000 0.074 0.000 1.101 56 F HN -0.245 nan 8.300 nan 0.000 0.529 57 E N 0.872 121.183 120.200 0.185 0.000 2.539 57 E HA -0.259 4.108 4.350 0.029 0.000 0.253 57 E C -0.254 176.564 176.600 0.362 0.000 1.145 57 E CA 0.520 57.021 56.400 0.168 0.000 0.738 57 E CB -1.277 28.471 29.700 0.079 0.000 1.308 57 E HN 0.607 nan 8.360 nan 0.000 0.409 58 Q N -0.431 119.619 119.800 0.416 0.000 2.399 58 Q HA 0.660 5.018 4.340 0.029 0.000 0.276 58 Q C -0.195 176.102 176.000 0.495 0.000 1.098 58 Q CA -0.820 55.265 55.803 0.470 0.000 0.827 58 Q CB 2.615 31.569 28.738 0.359 0.000 1.386 58 Q HN 0.120 nan 8.270 nan 0.000 0.443 59 V N -2.103 118.087 119.914 0.460 0.000 2.994 59 V HA 0.700 4.838 4.120 0.029 0.000 0.318 59 V C -2.495 173.878 176.094 0.464 0.000 1.085 59 V CA -2.554 60.002 62.300 0.427 0.000 0.998 59 V CB 1.113 33.116 31.823 0.300 0.000 1.063 59 V HN 0.656 nan 8.190 nan 0.000 0.447 60 P HA 0.358 nan 4.420 nan 0.000 0.271 60 P C -1.024 176.445 177.300 0.281 0.000 1.218 60 P CA 0.027 63.301 63.100 0.290 0.000 0.780 60 P CB 0.814 32.551 31.700 0.062 0.000 0.901 61 I N 2.939 123.707 120.570 0.331 0.000 2.433 61 I HA 0.268 4.456 4.170 0.029 0.000 0.292 61 I C -0.045 176.289 176.117 0.362 0.000 1.001 61 I CA -0.943 60.583 61.300 0.376 0.000 1.119 61 I CB 1.732 40.065 38.000 0.555 0.000 1.289 61 I HN 0.244 nan 8.210 nan 0.000 0.438 62 L N 6.687 128.063 121.223 0.255 0.000 2.287 62 L HA 0.414 4.771 4.340 0.029 0.000 0.287 62 L C -0.293 176.711 176.870 0.224 0.000 1.022 62 L CA -0.045 54.929 54.840 0.223 0.000 0.814 62 L CB 1.291 43.451 42.059 0.169 0.000 1.217 62 L HN 0.623 nan 8.230 nan 0.000 0.420 63 Q N 5.129 125.081 119.800 0.252 0.000 2.348 63 Q HA 0.550 4.907 4.340 0.029 0.000 0.265 63 Q C -1.398 174.688 176.000 0.144 0.000 0.998 63 Q CA -0.378 55.559 55.803 0.222 0.000 0.831 63 Q CB 1.125 30.075 28.738 0.354 0.000 1.251 63 Q HN 0.709 nan 8.270 nan 0.000 0.456 64 I N 4.745 125.381 120.570 0.110 0.000 2.371 64 I HA 0.386 4.573 4.170 0.029 0.000 0.282 64 I C 0.972 177.132 176.117 0.072 0.000 1.031 64 I CA -0.243 61.111 61.300 0.091 0.000 1.180 64 I CB 0.975 39.039 38.000 0.108 0.000 1.336 64 I HN 0.991 nan 8.210 nan 0.000 0.467 65 G N 5.469 114.308 108.800 0.064 0.000 2.620 65 G HA2 -0.372 3.606 3.960 0.029 0.000 0.315 65 G HA3 -0.372 3.606 3.960 0.029 0.000 0.315 65 G C 0.421 175.354 174.900 0.055 0.000 1.179 65 G CA 0.863 45.994 45.100 0.052 0.000 0.971 65 G HN 0.587 nan 8.290 nan 0.000 0.544 66 D N 0.805 121.229 120.400 0.039 0.000 2.349 66 D HA 0.330 4.987 4.640 0.029 0.000 0.214 66 D C 1.075 177.388 176.300 0.021 0.000 1.063 66 D CA -0.128 53.888 54.000 0.028 0.000 0.847 66 D CB 0.195 41.002 40.800 0.013 0.000 0.933 66 D HN 0.344 nan 8.370 nan 0.000 0.513 67 L N 1.738 122.977 121.223 0.028 0.000 2.410 67 L HA 0.140 4.497 4.340 0.029 0.000 0.273 67 L C -0.181 176.705 176.870 0.027 0.000 1.144 67 L CA -0.088 54.760 54.840 0.013 0.000 0.863 67 L CB 0.730 42.793 42.059 0.006 0.000 1.140 67 L HN -0.081 nan 8.230 nan 0.000 0.463 68 I N 5.891 126.464 120.570 0.005 0.000 2.321 68 I HA 0.331 4.519 4.170 0.029 0.000 0.291 68 I C 0.001 176.118 176.117 -0.001 0.000 0.998 68 I CA -0.278 61.035 61.300 0.022 0.000 1.227 68 I CB 1.384 39.375 38.000 -0.014 0.000 1.368 68 I HN 0.429 nan 8.210 nan 0.000 0.466 69 L N 5.775 127.018 121.223 0.033 0.000 2.333 69 L HA 0.760 5.117 4.340 0.029 0.000 0.280 69 L C 0.106 177.018 176.870 0.071 0.000 1.004 69 L CA -0.518 54.322 54.840 -0.001 0.000 0.820 69 L CB 1.871 43.893 42.059 -0.061 0.000 1.247 69 L HN 0.658 nan 8.230 nan 0.000 0.416 70 A N 2.679 125.543 122.820 0.074 0.000 2.387 70 A HA 0.786 5.123 4.320 0.029 0.000 0.298 70 A C -1.080 176.604 177.584 0.166 0.000 1.165 70 A CA -0.411 51.718 52.037 0.152 0.000 0.814 70 A CB 1.578 20.687 19.000 0.181 0.000 1.357 70 A HN 0.664 nan 8.150 nan 0.000 0.443 71 Q N -0.288 119.635 119.800 0.206 0.000 2.418 71 Q HA -0.136 4.222 4.340 0.029 0.000 0.290 71 Q C 1.039 177.109 176.000 0.117 0.000 1.266 71 Q CA 0.766 56.671 55.803 0.170 0.000 0.732 71 Q CB -1.777 27.068 28.738 0.178 0.000 0.850 71 Q HN 1.525 nan 8.270 nan 0.000 0.314 72 S N 1.204 116.966 115.700 0.102 0.000 2.374 72 S HA -0.300 4.187 4.470 0.029 0.000 0.227 72 S C 1.410 176.071 174.600 0.101 0.000 1.037 72 S CA 1.744 59.985 58.200 0.068 0.000 1.024 72 S CB 0.000 63.227 63.200 0.045 0.000 0.861 72 S HN 0.650 nan 8.310 nan 0.000 0.456 73 Q N 1.126 121.024 119.800 0.164 0.000 2.084 73 Q HA 0.004 4.362 4.340 0.029 0.000 0.202 73 Q C 2.699 178.786 176.000 0.145 0.000 0.978 73 Q CA 1.426 57.393 55.803 0.273 0.000 0.844 73 Q CB -0.548 28.353 28.738 0.271 0.000 0.898 73 Q HN 0.788 nan 8.270 nan 0.000 0.426 74 A N 0.821 123.706 122.820 0.108 0.000 1.902 74 A HA -0.170 4.168 4.320 0.029 0.000 0.217 74 A C 2.012 179.631 177.584 0.058 0.000 1.181 74 A CA 1.103 53.187 52.037 0.079 0.000 0.623 74 A CB -0.587 18.463 19.000 0.084 0.000 0.818 74 A HN 0.290 nan 8.150 nan 0.000 0.443 75 I N -0.630 119.966 120.570 0.042 0.000 2.179 75 I HA -0.218 3.969 4.170 0.029 0.000 0.242 75 I C 2.386 178.491 176.117 -0.020 0.000 1.088 75 I CA 1.111 62.432 61.300 0.035 0.000 1.357 75 I CB -0.396 37.606 38.000 0.004 0.000 1.051 75 I HN 0.150 nan 8.210 nan 0.000 0.409 76 V N 0.830 120.673 119.914 -0.118 0.000 2.252 76 V HA -0.339 3.798 4.120 0.029 0.000 0.249 76 V C 2.609 178.446 176.094 -0.428 0.000 1.056 76 V CA 2.053 64.173 62.300 -0.299 0.000 1.022 76 V CB -0.726 30.866 31.823 -0.386 0.000 0.641 76 V HN 0.370 nan 8.190 nan 0.000 0.445 77 R N -1.597 118.685 120.500 -0.364 0.000 2.096 77 R HA -0.184 4.173 4.340 0.029 0.000 0.235 77 R C 2.313 178.509 176.300 -0.174 0.000 1.127 77 R CA 1.922 57.788 56.100 -0.390 0.000 0.968 77 R CB -0.479 29.714 30.300 -0.178 0.000 0.861 77 R HN 0.674 nan 8.270 nan 0.000 0.440 78 Y N 1.441 121.651 120.300 -0.150 0.000 2.145 78 Y HA -0.203 4.352 4.550 0.008 0.000 0.286 78 Y C 1.855 177.728 175.900 -0.046 0.000 1.145 78 Y CA 1.537 59.595 58.100 -0.070 0.000 1.148 78 Y CB -0.270 38.174 38.460 -0.026 0.000 0.981 78 Y HN -0.058 nan 8.280 nan 0.000 0.507 79 L N -0.906 120.271 121.223 -0.078 0.000 2.056 79 L HA -0.209 4.148 4.340 0.029 0.000 0.207 79 L C 2.503 179.349 176.870 -0.039 0.000 1.078 79 L CA 1.514 56.320 54.840 -0.057 0.000 0.749 79 L CB -0.711 41.328 42.059 -0.033 0.000 0.901 79 L HN 0.127 nan 8.230 nan 0.000 0.433 80 S N -0.325 115.277 115.700 -0.164 0.000 2.382 80 S HA -0.195 4.293 4.470 0.029 0.000 0.228 80 S C 1.928 176.493 174.600 -0.059 0.000 1.027 80 S CA 1.312 59.438 58.200 -0.124 0.000 0.991 80 S CB -0.142 62.841 63.200 -0.361 0.000 0.823 80 S HN 0.215 nan 8.310 nan 0.000 0.469 81 K N 2.070 122.395 120.400 -0.126 0.000 2.057 81 K HA 0.028 4.366 4.320 0.029 0.000 0.206 81 K C 1.995 178.517 176.600 -0.131 0.000 1.050 81 K CA 1.410 57.639 56.287 -0.096 0.000 0.935 81 K CB -0.257 32.182 32.500 -0.102 0.000 0.715 81 K HN 0.231 nan 8.250 nan 0.000 0.439 82 K N -1.201 119.061 120.400 -0.231 0.000 2.097 82 K HA -0.130 4.207 4.320 0.029 0.000 0.206 82 K C 0.620 176.995 176.600 -0.376 0.000 1.049 82 K CA 1.382 57.455 56.287 -0.358 0.000 0.933 82 K CB -0.019 32.160 32.500 -0.536 0.000 0.717 82 K HN 0.208 nan 8.250 nan 0.000 0.442 83 Y N 0.265 120.510 120.300 -0.092 0.000 2.681 83 Y HA 0.189 4.742 4.550 0.005 0.000 0.267 83 Y C -0.087 175.816 175.900 0.006 0.000 1.166 83 Y CA -0.528 57.555 58.100 -0.029 0.000 1.209 83 Y CB 0.341 38.801 38.460 -0.001 0.000 1.161 83 Y HN 0.144 nan 8.280 nan 0.000 0.534 84 N N 1.545 120.296 118.700 0.084 0.000 2.738 84 N HA -0.218 4.539 4.740 0.029 0.000 0.249 84 N C -0.326 175.247 175.510 0.106 0.000 1.047 84 N CA 1.069 54.163 53.050 0.073 0.000 0.707 84 N CB -1.326 37.193 38.487 0.054 0.000 0.937 84 N HN 0.668 nan 8.380 nan 0.000 0.545 85 I N -3.375 117.268 120.570 0.121 0.000 3.424 85 I HA 0.371 4.558 4.170 0.029 0.000 0.339 85 I C 1.188 177.422 176.117 0.196 0.000 1.549 85 I CA -0.525 60.851 61.300 0.126 0.000 1.049 85 I CB -0.230 37.839 38.000 0.115 0.000 1.439 85 I HN 0.263 nan 8.210 nan 0.000 0.500 86 C N -0.973 118.436 119.300 0.181 0.000 3.038 86 C HA 0.845 5.323 4.460 0.029 0.000 0.279 86 C C 1.035 176.130 174.990 0.174 0.000 1.276 86 C CA -0.100 59.087 59.018 0.282 0.000 1.697 86 C CB -0.945 26.913 27.740 0.195 0.000 2.032 86 C HN 0.914 nan 8.230 nan 0.000 0.636 87 G N 0.709 109.573 108.800 0.105 0.000 2.525 87 G HA2 0.058 4.035 3.960 0.029 0.000 0.685 87 G HA3 0.058 4.035 3.960 0.029 0.000 0.685 87 G C -0.645 174.295 174.900 0.068 0.000 1.285 87 G CA -0.536 44.613 45.100 0.082 0.000 0.849 87 G HN 0.383 nan 8.290 nan 0.000 0.653 88 E N -0.090 120.144 120.200 0.055 0.000 2.499 88 E HA 0.418 4.786 4.350 0.029 0.000 0.207 88 E C 0.611 177.239 176.600 0.046 0.000 1.034 88 E CA 0.403 56.829 56.400 0.043 0.000 1.098 88 E CB 0.503 30.219 29.700 0.026 0.000 1.148 88 E HN 0.961 nan 8.360 nan 0.000 0.447 89 S N -1.432 114.302 115.700 0.058 0.000 2.611 89 S HA 0.205 4.693 4.470 0.029 0.000 0.268 89 S C 0.509 175.142 174.600 0.056 0.000 1.156 89 S CA -0.833 57.398 58.200 0.052 0.000 0.817 89 S CB 1.479 64.713 63.200 0.057 0.000 1.122 89 S HN -0.122 nan 8.310 nan 0.000 0.466 90 E N 0.053 120.278 120.200 0.041 0.000 2.106 90 E HA -0.050 4.317 4.350 0.029 0.000 0.192 90 E C 1.739 178.363 176.600 0.040 0.000 0.984 90 E CA 1.037 57.461 56.400 0.040 0.000 0.806 90 E CB -0.367 29.345 29.700 0.020 0.000 0.750 90 E HN 0.541 nan 8.360 nan 0.000 0.458 91 L N 1.794 123.022 121.223 0.008 0.000 2.056 91 L HA -0.093 4.264 4.340 0.029 0.000 0.207 91 L C 1.611 178.462 176.870 -0.032 0.000 1.078 91 L CA 1.556 56.357 54.840 -0.066 0.000 0.749 91 L CB -0.639 41.364 42.059 -0.092 0.000 0.901 91 L HN -0.025 nan 8.230 nan 0.000 0.433 92 N N -0.174 118.587 118.700 0.102 0.000 2.223 92 N HA -0.213 4.545 4.740 0.029 0.000 0.185 92 N C 1.773 177.379 175.510 0.160 0.000 1.016 92 N CA 1.265 54.437 53.050 0.203 0.000 0.863 92 N CB -0.086 38.506 38.487 0.175 0.000 0.983 92 N HN 0.539 nan 8.380 nan 0.000 0.429 93 E N -0.314 119.961 120.200 0.125 0.000 2.077 93 E HA -0.186 4.182 4.350 0.029 0.000 0.193 93 E C 1.762 178.446 176.600 0.139 0.000 0.989 93 E CA 0.719 57.200 56.400 0.136 0.000 0.800 93 E CB -0.185 29.589 29.700 0.123 0.000 0.746 93 E HN 0.303 nan 8.360 nan 0.000 0.452 94 F N 0.460 120.407 119.950 -0.005 0.000 2.069 94 F HA -0.266 4.278 4.527 0.029 0.000 0.298 94 F C 1.808 177.632 175.800 0.041 0.000 1.113 94 F CA 1.860 59.840 58.000 -0.033 0.000 1.214 94 F CB -0.685 38.212 39.000 -0.171 0.000 0.978 94 F HN 0.105 nan 8.300 nan 0.000 0.474 95 Y N 0.056 120.326 120.300 -0.050 0.000 2.165 95 Y HA -0.250 4.317 4.550 0.028 0.000 0.286 95 Y C 2.685 178.481 175.900 -0.173 0.000 1.155 95 Y CA 0.730 58.747 58.100 -0.139 0.000 1.164 95 Y CB -0.813 37.697 38.460 0.084 0.000 0.978 95 Y HN 0.231 nan 8.280 nan 0.000 0.513 96 A N -0.044 122.802 122.820 0.042 0.000 1.908 96 A HA -0.262 4.076 4.320 0.029 0.000 0.218 96 A C 1.936 179.421 177.584 -0.164 0.000 1.181 96 A CA 2.082 54.037 52.037 -0.137 0.000 0.627 96 A CB -0.732 18.155 19.000 -0.189 0.000 0.818 96 A HN 0.429 nan 8.150 nan 0.000 0.445 97 D N -0.715 119.658 120.400 -0.045 0.000 2.097 97 D HA -0.167 4.490 4.640 0.029 0.000 0.197 97 D C 1.950 178.229 176.300 -0.035 0.000 0.984 97 D CA 1.577 55.623 54.000 0.076 0.000 0.826 97 D CB -0.298 40.533 40.800 0.050 0.000 0.973 97 D HN 0.446 nan 8.370 nan 0.000 0.460 98 M N -0.150 119.259 119.600 -0.318 0.000 2.117 98 M HA -0.166 4.331 4.480 0.029 0.000 0.262 98 M C 2.127 178.417 176.300 -0.017 0.000 1.065 98 M CA 1.282 56.432 55.300 -0.249 0.000 1.114 98 M CB -0.080 32.250 32.600 -0.449 0.000 1.361 98 M HN 0.007 nan 8.290 nan 0.000 0.408 99 I N -0.386 120.188 120.570 0.007 0.000 2.252 99 I HA -0.285 3.902 4.170 0.029 0.000 0.245 99 I C 2.250 178.440 176.117 0.122 0.000 1.102 99 I CA 1.083 62.429 61.300 0.077 0.000 1.385 99 I CB -0.528 37.452 38.000 -0.034 0.000 1.064 99 I HN 0.273 nan 8.210 nan 0.000 0.414 100 F N 1.300 121.205 119.950 -0.076 0.000 2.134 100 F HA -0.267 4.278 4.527 0.031 0.000 0.299 100 F C 2.532 178.372 175.800 0.068 0.000 1.097 100 F CA 1.199 59.196 58.000 -0.006 0.000 1.264 100 F CB -0.615 38.441 39.000 0.094 0.000 1.001 100 F HN 0.110 nan 8.300 nan 0.000 0.479 101 C N 0.353 119.655 119.300 0.003 0.000 2.425 101 C HA -0.084 4.393 4.460 0.029 0.000 0.277 101 C C 3.103 178.085 174.990 -0.014 0.000 1.280 101 C CA 1.207 60.182 59.018 -0.072 0.000 1.744 101 C CB -1.924 25.828 27.740 0.019 0.000 1.989 101 C HN 0.691 nan 8.230 nan 0.000 0.491 102 G N 0.174 109.053 108.800 0.131 0.000 2.402 102 G HA2 -0.131 3.846 3.960 0.029 0.000 0.216 102 G HA3 -0.131 3.846 3.960 0.029 0.000 0.216 102 G C 1.689 176.741 174.900 0.252 0.000 1.162 102 G CA 1.126 46.424 45.100 0.330 0.000 0.777 102 G HN 0.377 nan 8.290 nan 0.000 0.539 103 V N 0.825 120.889 119.914 0.250 0.000 2.324 103 V HA -0.244 3.893 4.120 0.029 0.000 0.250 103 V C 3.065 179.101 176.094 -0.097 0.000 1.060 103 V CA 2.064 64.401 62.300 0.062 0.000 1.042 103 V CB -0.410 31.367 31.823 -0.078 0.000 0.650 103 V HN 0.327 nan 8.190 nan 0.000 0.450 104 Q N -0.480 119.196 119.800 -0.206 0.000 2.084 104 Q HA -0.207 4.150 4.340 0.029 0.000 0.202 104 Q C 2.032 177.963 176.000 -0.115 0.000 0.978 104 Q CA 1.680 57.369 55.803 -0.190 0.000 0.844 104 Q CB -0.693 27.864 28.738 -0.301 0.000 0.898 104 Q HN 0.637 nan 8.270 nan 0.000 0.426 105 D N 0.441 120.724 120.400 -0.195 0.000 2.092 105 D HA -0.139 4.518 4.640 0.029 0.000 0.193 105 D C 1.927 178.012 176.300 -0.358 0.000 0.994 105 D CA 0.798 54.641 54.000 -0.261 0.000 0.828 105 D CB -0.214 40.386 40.800 -0.334 0.000 0.963 105 D HN 0.185 nan 8.370 nan 0.000 0.450 106 I N -0.161 120.009 120.570 -0.667 0.000 2.500 106 I HA -0.149 4.039 4.170 0.029 0.000 0.252 106 I C 2.055 178.139 176.117 -0.056 0.000 1.142 106 I CA 1.350 62.330 61.300 -0.534 0.000 1.451 106 I CB -0.241 37.326 38.000 -0.722 0.000 1.093 106 I HN 0.067 nan 8.210 nan 0.000 0.430 107 H N -1.478 117.521 119.070 -0.119 0.000 2.353 107 H HA -0.266 4.307 4.556 0.028 0.000 0.300 107 H C 2.108 177.462 175.328 0.043 0.000 1.090 107 H CA 1.685 57.722 56.048 -0.018 0.000 1.327 107 H CB -0.096 29.635 29.762 -0.051 0.000 1.383 107 H HN 0.474 nan 8.280 nan 0.000 0.508 108 Y N 1.876 122.195 120.300 0.032 0.000 2.114 108 Y HA -0.275 4.292 4.550 0.028 0.000 0.282 108 Y C 2.126 178.018 175.900 -0.014 0.000 1.165 108 Y CA 1.862 59.947 58.100 -0.025 0.000 1.148 108 Y CB -0.121 38.307 38.460 -0.052 0.000 0.972 108 Y HN 0.045 nan 8.280 nan 0.000 0.504 109 K N -0.857 119.516 120.400 -0.045 0.000 2.057 109 K HA -0.186 4.151 4.320 0.029 0.000 0.207 109 K C 2.009 178.479 176.600 -0.217 0.000 1.049 109 K CA 1.662 57.893 56.287 -0.093 0.000 0.931 109 K CB -0.593 32.003 32.500 0.160 0.000 0.714 109 K HN 0.375 nan 8.250 nan 0.000 0.440 110 F N 2.901 122.655 119.950 -0.327 0.000 2.102 110 F HA -0.186 4.358 4.527 0.028 0.000 0.298 110 F C 1.716 177.253 175.800 -0.439 0.000 1.105 110 F CA 1.386 58.969 58.000 -0.695 0.000 1.239 110 F CB -0.286 38.478 39.000 -0.394 0.000 0.991 110 F HN 0.002 nan 8.300 nan 0.000 0.474 111 N N 1.006 119.461 118.700 -0.408 0.000 2.069 111 N HA -0.219 4.538 4.740 0.029 0.000 0.191 111 N C 1.498 176.714 175.510 -0.490 0.000 1.031 111 N CA 1.616 54.380 53.050 -0.477 0.000 0.852 111 N CB -0.916 37.423 38.487 -0.247 0.000 1.018 111 N HN 0.308 nan 8.380 nan 0.000 0.423 112 N N -0.118 118.319 118.700 -0.438 0.000 2.205 112 N HA -0.065 4.692 4.740 0.029 0.000 0.186 112 N C 1.531 176.874 175.510 -0.279 0.000 1.015 112 N CA 1.121 53.992 53.050 -0.297 0.000 0.862 112 N CB -0.412 37.834 38.487 -0.402 0.000 0.986 112 N HN 0.279 nan 8.380 nan 0.000 0.429 113 T N -0.306 113.994 114.554 -0.423 0.000 2.781 113 T HA -0.041 4.326 4.350 0.029 0.000 0.252 113 T C 1.668 176.108 174.700 -0.433 0.000 1.039 113 T CA 0.953 62.834 62.100 -0.365 0.000 1.147 113 T CB -0.395 68.232 68.868 -0.402 0.000 0.865 113 T HN 0.271 nan 8.240 nan 0.000 0.423 114 N N 0.643 118.889 118.700 -0.756 0.000 2.166 114 N HA 0.016 4.774 4.740 0.029 0.000 0.186 114 N C 1.615 176.778 175.510 -0.580 0.000 1.019 114 N CA 1.169 53.769 53.050 -0.750 0.000 0.856 114 N CB -0.248 37.423 38.487 -1.360 0.000 0.993 114 N HN 0.310 nan 8.380 nan 0.000 0.426 115 L N -1.924 118.894 121.223 -0.674 0.000 2.262 115 L HA 0.203 4.560 4.340 0.029 0.000 0.197 115 L C 0.470 176.831 176.870 -0.848 0.000 1.073 115 L CA 0.437 54.750 54.840 -0.877 0.000 0.800 115 L CB -0.070 41.202 42.059 -1.311 0.000 0.987 115 L HN 0.054 nan 8.230 nan 0.000 0.470 116 F N -0.189 119.629 119.950 -0.219 0.000 2.837 116 F HA 0.225 4.769 4.527 0.028 0.000 0.298 116 F C 0.667 176.382 175.800 -0.143 0.000 1.161 116 F CA -0.425 57.478 58.000 -0.163 0.000 1.353 116 F CB 0.365 39.274 39.000 -0.152 0.000 0.951 116 F HN -0.126 nan 8.300 nan 0.000 0.508 117 K N -1.705 118.649 120.400 -0.076 0.000 3.495 117 K HA -0.223 4.115 4.320 0.029 0.000 0.288 117 K C 0.112 176.686 176.600 -0.042 0.000 0.908 117 K CA 0.822 57.074 56.287 -0.060 0.000 1.231 117 K CB -1.239 31.247 32.500 -0.024 0.000 1.399 117 K HN 0.353 nan 8.250 nan 0.000 0.465 118 Q N 2.155 121.935 119.800 -0.033 0.000 3.042 118 Q HA -0.100 4.258 4.340 0.029 0.000 0.358 118 Q C 0.418 176.405 176.000 -0.020 0.000 1.064 118 Q CA 0.526 56.314 55.803 -0.025 0.000 1.188 118 Q CB -0.308 28.409 28.738 -0.036 0.000 0.967 118 Q HN 0.191 nan 8.270 nan 0.000 0.414 119 N N 2.596 121.298 118.700 0.004 0.000 2.293 119 N HA -0.151 4.606 4.740 0.029 0.000 0.253 119 N C 1.100 176.637 175.510 0.045 0.000 1.248 119 N CA 0.523 53.587 53.050 0.022 0.000 0.845 119 N CB 0.600 39.102 38.487 0.026 0.000 1.073 119 N HN 0.550 nan 8.380 nan 0.000 0.464 120 E N 0.519 120.761 120.200 0.069 0.000 2.347 120 E HA -0.157 4.210 4.350 0.029 0.000 0.196 120 E C 1.143 177.802 176.600 0.099 0.000 1.008 120 E CA 1.217 57.685 56.400 0.113 0.000 0.852 120 E CB -0.403 29.398 29.700 0.168 0.000 0.783 120 E HN 0.768 nan 8.360 nan 0.000 0.505 121 T N -0.194 114.396 114.554 0.061 0.000 2.635 121 T HA -0.245 4.122 4.350 0.029 0.000 0.267 121 T C 2.068 176.789 174.700 0.036 0.000 1.040 121 T CA 2.053 64.174 62.100 0.034 0.000 1.156 121 T CB -1.180 67.704 68.868 0.028 0.000 0.863 121 T HN 0.133 nan 8.240 nan 0.000 0.430 122 T N 1.663 116.254 114.554 0.062 0.000 2.684 122 T HA -0.041 4.326 4.350 0.029 0.000 0.267 122 T C 1.414 176.163 174.700 0.081 0.000 1.036 122 T CA 1.512 63.652 62.100 0.066 0.000 1.148 122 T CB -0.735 68.181 68.868 0.080 0.000 0.863 122 T HN 0.437 nan 8.240 nan 0.000 0.436 123 F N 1.700 121.642 119.950 -0.014 0.000 2.069 123 F HA -0.045 4.500 4.527 0.029 0.000 0.298 123 F C 1.950 177.724 175.800 -0.044 0.000 1.113 123 F CA 1.238 59.231 58.000 -0.012 0.000 1.214 123 F CB -0.518 38.481 39.000 -0.001 0.000 0.978 123 F HN 0.035 nan 8.300 nan 0.000 0.474 124 L N 0.115 121.235 121.223 -0.171 0.000 2.093 124 L HA -0.191 4.166 4.340 0.029 0.000 0.208 124 L C 1.876 178.613 176.870 -0.220 0.000 1.085 124 L CA 1.166 55.818 54.840 -0.314 0.000 0.755 124 L CB -0.614 41.303 42.059 -0.237 0.000 0.904 124 L HN 0.214 nan 8.230 nan 0.000 0.435 125 N N -0.991 117.635 118.700 -0.124 0.000 2.415 125 N HA -0.030 4.728 4.740 0.029 0.000 0.174 125 N C 1.362 176.834 175.510 -0.064 0.000 1.048 125 N CA 0.683 53.688 53.050 -0.074 0.000 0.895 125 N CB 0.432 38.898 38.487 -0.036 0.000 1.036 125 N HN 0.442 nan 8.380 nan 0.000 0.449 126 E N -0.055 120.105 120.200 -0.066 0.000 2.378 126 E HA 0.077 4.444 4.350 0.029 0.000 0.200 126 E C 0.539 177.121 176.600 -0.030 0.000 0.882 126 E CA 0.137 56.519 56.400 -0.030 0.000 1.061 126 E CB 0.334 30.041 29.700 0.012 0.000 1.049 126 E HN 0.083 nan 8.360 nan 0.000 0.494 127 D N 1.397 121.767 120.400 -0.051 0.000 2.110 127 D HA -0.092 4.565 4.640 0.029 0.000 0.202 127 D C 2.077 178.331 176.300 -0.077 0.000 0.975 127 D CA 0.667 54.681 54.000 0.023 0.000 0.839 127 D CB -0.125 40.704 40.800 0.049 0.000 0.996 127 D HN -0.010 nan 8.370 nan 0.000 0.464 128 L N 1.244 122.195 121.223 -0.454 0.000 2.017 128 L HA -0.045 4.312 4.340 0.029 0.000 0.208 128 L C -1.037 175.721 176.870 -0.187 0.000 1.073 128 L CA 1.882 56.454 54.840 -0.447 0.000 0.745 128 L CB -1.340 40.234 42.059 -0.808 0.000 0.894 128 L HN -0.041 nan 8.230 nan 0.000 0.432 129 P HA -0.184 nan 4.420 nan 0.000 0.216 129 P C 1.453 178.698 177.300 -0.092 0.000 1.153 129 P CA 1.477 64.579 63.100 0.004 0.000 0.848 129 P CB -0.040 31.686 31.700 0.043 0.000 0.787 130 K N -1.270 119.017 120.400 -0.189 0.000 2.025 130 K HA -0.148 4.190 4.320 0.029 0.000 0.207 130 K C 1.901 177.930 176.600 -0.951 0.000 1.049 130 K CA 1.447 57.454 56.287 -0.467 0.000 0.933 130 K CB -0.525 31.748 32.500 -0.377 0.000 0.714 130 K HN 0.049 nan 8.250 nan 0.000 0.438 131 W N 0.959 121.867 121.300 -0.652 0.000 2.418 131 W HA -0.041 4.636 4.660 0.029 0.000 0.292 131 W C 2.437 178.745 176.519 -0.351 0.000 1.213 131 W CA 1.007 58.016 57.345 -0.561 0.000 1.283 131 W CB -0.259 29.090 29.460 -0.185 0.000 1.119 131 W HN 0.050 nan 8.180 nan 0.000 0.542 132 S N 0.022 115.661 115.700 -0.101 0.000 2.370 132 S HA -0.175 4.312 4.470 0.029 0.000 0.226 132 S C 2.107 176.462 174.600 -0.409 0.000 1.033 132 S CA 1.514 59.489 58.200 -0.375 0.000 1.011 132 S CB -1.145 61.291 63.200 -1.273 0.000 0.852 132 S HN 0.444 nan 8.310 nan 0.000 0.457 133 G N 0.553 109.179 108.800 -0.289 0.000 2.440 133 G HA2 -0.213 3.765 3.960 0.029 0.000 0.218 133 G HA3 -0.213 3.765 3.960 0.029 0.000 0.218 133 G C 1.108 176.000 174.900 -0.012 0.000 1.154 133 G CA 0.841 45.926 45.100 -0.026 0.000 0.767 133 G HN 0.468 nan 8.290 nan 0.000 0.552 134 Y N 0.305 120.473 120.300 -0.220 0.000 2.145 134 Y HA 0.024 4.591 4.550 0.028 0.000 0.286 134 Y C 2.573 178.366 175.900 -0.178 0.000 1.145 134 Y CA 0.278 58.180 58.100 -0.330 0.000 1.148 134 Y CB -1.216 36.832 38.460 -0.687 0.000 0.981 134 Y HN 0.255 nan 8.280 nan 0.000 0.507 135 F N 0.038 120.133 119.950 0.242 0.000 2.146 135 F HA -0.176 4.369 4.527 0.030 0.000 0.298 135 F C 2.451 178.382 175.800 0.218 0.000 1.096 135 F CA 1.248 59.435 58.000 0.312 0.000 1.275 135 F CB -0.343 38.842 39.000 0.307 0.000 1.008 135 F HN 0.005 nan 8.300 nan 0.000 0.480 136 E N 1.152 121.505 120.200 0.256 0.000 2.070 136 E HA -0.265 4.103 4.350 0.029 0.000 0.197 136 E C 2.013 178.673 176.600 0.100 0.000 1.004 136 E CA 1.630 58.116 56.400 0.144 0.000 0.805 136 E CB -0.162 29.664 29.700 0.211 0.000 0.744 136 E HN 0.224 nan 8.360 nan 0.000 0.451 137 K N -0.468 120.001 120.400 0.116 0.000 2.097 137 K HA -0.051 4.286 4.320 0.029 0.000 0.205 137 K C 2.112 178.753 176.600 0.069 0.000 1.050 137 K CA 1.069 57.403 56.287 0.077 0.000 0.938 137 K CB -0.116 32.426 32.500 0.070 0.000 0.718 137 K HN 0.159 nan 8.250 nan 0.000 0.442 138 L N 0.577 121.878 121.223 0.130 0.000 2.083 138 L HA -0.184 4.174 4.340 0.029 0.000 0.209 138 L C 2.238 179.130 176.870 0.037 0.000 1.083 138 L CA 0.971 55.901 54.840 0.150 0.000 0.752 138 L CB -0.286 41.997 42.059 0.373 0.000 0.899 138 L HN 0.220 nan 8.230 nan 0.000 0.433 139 L N -0.373 120.790 121.223 -0.100 0.000 2.056 139 L HA -0.230 4.128 4.340 0.029 0.000 0.207 139 L C 2.681 179.506 176.870 -0.075 0.000 1.078 139 L CA 1.259 55.928 54.840 -0.285 0.000 0.749 139 L CB -0.369 41.434 42.059 -0.427 0.000 0.901 139 L HN 0.209 nan 8.230 nan 0.000 0.433 140 K N 0.419 120.806 120.400 -0.021 0.000 2.063 140 K HA -0.228 4.110 4.320 0.029 0.000 0.208 140 K C 2.098 178.725 176.600 0.045 0.000 1.048 140 K CA 1.498 57.805 56.287 0.033 0.000 0.928 140 K CB 0.056 32.573 32.500 0.029 0.000 0.713 140 K HN 0.155 nan 8.250 nan 0.000 0.442 141 K N -0.030 120.382 120.400 0.020 0.000 2.211 141 K HA -0.136 4.201 4.320 0.029 0.000 0.204 141 K C 1.558 178.165 176.600 0.011 0.000 1.047 141 K CA 1.183 57.475 56.287 0.009 0.000 0.935 141 K CB -0.076 32.417 32.500 -0.012 0.000 0.728 141 K HN 0.277 nan 8.250 nan 0.000 0.452 142 N N -0.140 118.574 118.700 0.022 0.000 2.203 142 N HA -0.047 4.710 4.740 0.029 0.000 0.207 142 N C -0.236 175.311 175.510 0.061 0.000 1.130 142 N CA -0.085 52.986 53.050 0.034 0.000 0.861 142 N CB 0.576 39.088 38.487 0.043 0.000 1.005 142 N HN 0.205 nan 8.380 nan 0.000 0.507 149 D N 0.448 120.720 120.400 -0.213 0.000 3.801 149 D HA -0.204 4.453 4.640 0.029 0.000 0.209 149 D C -0.972 175.017 176.300 -0.519 0.000 0.969 149 D CA 1.595 55.476 54.000 -0.198 0.000 2.271 149 D CB -0.488 40.226 40.800 -0.145 0.000 1.187 149 D HN 0.521 nan 8.370 nan 0.000 0.487 150 K N -0.127 119.766 120.400 -0.845 0.000 2.159 150 K HA 0.571 4.908 4.320 0.029 0.000 0.266 150 K C -1.123 174.594 176.600 -1.472 0.000 0.975 150 K CA -0.497 54.903 56.287 -1.478 0.000 0.865 150 K CB 1.539 33.447 32.500 -0.986 0.000 1.087 150 K HN 0.186 nan 8.250 nan 0.000 0.446 151 Y N 1.983 121.431 120.300 -1.420 0.000 2.349 151 Y HA 0.290 4.857 4.550 0.028 0.000 0.324 151 Y C -1.031 174.672 175.900 -0.328 0.000 1.005 151 Y CA -0.770 56.994 58.100 -0.560 0.000 1.240 151 Y CB 0.937 39.248 38.460 -0.248 0.000 1.117 151 Y HN 0.468 nan 8.280 nan 0.000 0.463 152 Y N 1.485 121.888 120.300 0.171 0.000 2.429 152 Y HA 0.328 4.895 4.550 0.029 0.000 0.342 152 Y C 0.350 176.309 175.900 0.098 0.000 1.004 152 Y CA -1.034 57.209 58.100 0.239 0.000 1.075 152 Y CB 1.296 39.860 38.460 0.173 0.000 1.214 152 Y HN 0.543 nan 8.280 nan 0.000 0.455 153 F N 0.400 120.541 119.950 0.319 0.000 2.293 153 F HA 0.047 4.591 4.527 0.029 0.000 0.297 153 F C 0.354 176.225 175.800 0.119 0.000 1.089 153 F CA 0.657 58.745 58.000 0.146 0.000 1.377 153 F CB 0.369 39.412 39.000 0.070 0.000 1.051 153 F HN 0.091 nan 8.300 nan 0.000 0.511 154 V N -0.470 119.634 119.914 0.315 0.000 2.577 154 V HA 0.665 4.802 4.120 0.029 0.000 0.303 154 V C 0.438 176.616 176.094 0.139 0.000 1.042 154 V CA -0.711 61.708 62.300 0.198 0.000 0.872 154 V CB 0.656 32.580 31.823 0.167 0.000 0.998 154 V HN 0.467 nan 8.190 nan 0.000 0.423 155 G N 4.704 113.575 108.800 0.118 0.000 2.564 155 G HA2 -0.259 3.719 3.960 0.029 0.000 0.273 155 G HA3 -0.259 3.719 3.960 0.029 0.000 0.273 155 G C 0.246 175.177 174.900 0.051 0.000 1.242 155 G CA 0.523 45.665 45.100 0.069 0.000 0.951 155 G HN 0.733 nan 8.290 nan 0.000 0.564 156 N N 2.056 120.738 118.700 -0.030 0.000 2.235 156 N HA 0.153 4.910 4.740 0.029 0.000 0.231 156 N C -0.171 175.116 175.510 -0.372 0.000 1.177 156 N CA -0.035 52.997 53.050 -0.031 0.000 0.874 156 N CB 0.270 38.776 38.487 0.031 0.000 1.097 156 N HN 0.475 nan 8.380 nan 0.000 0.518 157 N N 0.705 119.012 118.700 -0.655 0.000 2.284 157 N HA 0.191 4.949 4.740 0.029 0.000 0.289 157 N C -0.927 174.062 175.510 -0.869 0.000 1.179 157 N CA -0.602 51.987 53.050 -0.769 0.000 0.774 157 N CB 2.255 40.592 38.487 -0.251 0.000 1.548 157 N HN -0.051 nan 8.380 nan 0.000 0.473 158 L N 2.315 123.216 121.223 -0.537 0.000 2.540 158 L HA 0.108 4.465 4.340 0.029 0.000 0.276 158 L C 0.329 177.157 176.870 -0.070 0.000 1.212 158 L CA 1.017 55.806 54.840 -0.086 0.000 0.893 158 L CB -0.655 41.413 42.059 0.015 0.000 1.138 158 L HN 0.799 nan 8.230 nan 0.000 0.491 159 T N 1.899 116.452 114.554 -0.001 0.000 2.926 159 T HA 0.344 4.711 4.350 0.029 0.000 0.289 159 T C 0.952 175.621 174.700 -0.052 0.000 1.054 159 T CA -0.128 61.960 62.100 -0.019 0.000 1.015 159 T CB 0.892 69.725 68.868 -0.058 0.000 1.167 159 T HN 0.537 nan 8.240 nan 0.000 0.526 160 Y N 0.126 120.363 120.300 -0.104 0.000 2.483 160 Y HA 0.223 4.793 4.550 0.033 0.000 0.291 160 Y C 2.360 178.184 175.900 -0.126 0.000 1.143 160 Y CA 0.565 58.564 58.100 -0.170 0.000 1.289 160 Y CB -1.132 37.173 38.460 -0.259 0.000 0.983 160 Y HN 0.693 nan 8.280 nan 0.000 0.556 161 A N 1.223 123.675 122.820 -0.613 0.000 1.902 161 A HA -0.200 4.138 4.320 0.029 0.000 0.217 161 A C 1.943 179.460 177.584 -0.112 0.000 1.181 161 A CA 1.870 53.678 52.037 -0.382 0.000 0.623 161 A CB -0.796 17.986 19.000 -0.364 0.000 0.818 161 A HN 0.559 nan 8.150 nan 0.000 0.443 162 D N -0.175 120.291 120.400 0.110 0.000 2.104 162 D HA -0.139 4.519 4.640 0.029 0.000 0.194 162 D C 1.787 178.262 176.300 0.292 0.000 0.994 162 D CA 1.132 55.384 54.000 0.419 0.000 0.830 162 D CB -0.273 40.802 40.800 0.458 0.000 0.959 162 D HN 0.257 nan 8.370 nan 0.000 0.452 163 L N 1.082 122.368 121.223 0.107 0.000 2.093 163 L HA -0.064 4.293 4.340 0.029 0.000 0.208 163 L C 2.486 179.471 176.870 0.191 0.000 1.085 163 L CA 1.048 55.956 54.840 0.115 0.000 0.755 163 L CB -1.291 40.763 42.059 -0.010 0.000 0.904 163 L HN -0.073 nan 8.230 nan 0.000 0.435 164 A N -1.004 121.890 122.820 0.124 0.000 1.877 164 A HA -0.155 4.182 4.320 0.029 0.000 0.216 164 A C 2.404 180.011 177.584 0.039 0.000 1.186 164 A CA 1.955 54.090 52.037 0.164 0.000 0.620 164 A CB -0.901 18.302 19.000 0.338 0.000 0.822 164 A HN 0.205 nan 8.150 nan 0.000 0.443 165 V N -0.980 118.900 119.914 -0.057 0.000 2.343 165 V HA -0.239 3.898 4.120 0.029 0.000 0.247 165 V C 2.291 178.450 176.094 0.108 0.000 1.051 165 V CA 2.099 64.297 62.300 -0.170 0.000 1.036 165 V CB -1.035 30.546 31.823 -0.404 0.000 0.654 165 V HN 0.643 nan 8.190 nan 0.000 0.451 166 F N 2.273 122.308 119.950 0.142 0.000 2.065 166 F HA -0.284 4.259 4.527 0.027 0.000 0.298 166 F C 2.275 178.111 175.800 0.061 0.000 1.112 166 F CA 2.435 60.512 58.000 0.128 0.000 1.212 166 F CB -0.616 38.428 39.000 0.073 0.000 0.975 166 F HN 0.260 nan 8.300 nan 0.000 0.476 167 N N 0.426 119.059 118.700 -0.111 0.000 2.166 167 N HA -0.210 4.547 4.740 0.029 0.000 0.186 167 N C 1.825 177.143 175.510 -0.320 0.000 1.019 167 N CA 1.525 54.444 53.050 -0.219 0.000 0.856 167 N CB -0.483 38.041 38.487 0.062 0.000 0.993 167 N HN 0.426 nan 8.380 nan 0.000 0.426 168 L N -0.345 120.657 121.223 -0.369 0.000 1.989 168 L HA -0.150 4.208 4.340 0.029 0.000 0.211 168 L C 1.591 178.019 176.870 -0.737 0.000 1.071 168 L CA 1.799 56.197 54.840 -0.737 0.000 0.749 168 L CB -1.062 40.567 42.059 -0.717 0.000 0.890 168 L HN 0.269 nan 8.230 nan 0.000 0.431 169 Y N -0.556 119.491 120.300 -0.422 0.000 2.337 169 Y HA -0.156 4.411 4.550 0.028 0.000 0.293 169 Y C 2.399 178.081 175.900 -0.363 0.000 1.123 169 Y CA 1.394 59.289 58.100 -0.342 0.000 1.201 169 Y CB -0.404 37.923 38.460 -0.221 0.000 1.011 169 Y HN 0.387 nan 8.280 nan 0.000 0.545 170 D N 0.020 120.189 120.400 -0.385 0.000 2.117 170 D HA -0.213 4.444 4.640 0.029 0.000 0.197 170 D C 1.838 177.975 176.300 -0.272 0.000 0.987 170 D CA 1.627 55.383 54.000 -0.407 0.000 0.829 170 D CB -0.105 40.258 40.800 -0.728 0.000 0.961 170 D HN 0.174 nan 8.370 nan 0.000 0.460 171 D N -0.571 119.645 120.400 -0.306 0.000 2.097 171 D HA -0.085 4.572 4.640 0.029 0.000 0.197 171 D C 2.166 178.204 176.300 -0.438 0.000 0.984 171 D CA 0.774 54.639 54.000 -0.225 0.000 0.826 171 D CB -0.201 40.550 40.800 -0.081 0.000 0.973 171 D HN 0.328 nan 8.370 nan 0.000 0.460 172 I N 0.518 120.620 120.570 -0.781 0.000 2.226 172 I HA -0.208 3.979 4.170 0.029 0.000 0.245 172 I C 2.127 178.105 176.117 -0.231 0.000 1.100 172 I CA 1.137 61.906 61.300 -0.886 0.000 1.374 172 I CB -0.244 37.367 38.000 -0.648 0.000 1.057 172 I HN 0.033 nan 8.210 nan 0.000 0.413 173 E N 0.067 120.188 120.200 -0.132 0.000 2.347 173 E HA -0.130 4.237 4.350 0.029 0.000 0.196 173 E C 1.967 178.545 176.600 -0.036 0.000 1.008 173 E CA 1.140 57.532 56.400 -0.015 0.000 0.852 173 E CB -0.009 29.693 29.700 0.004 0.000 0.783 173 E HN 0.467 nan 8.360 nan 0.000 0.505 174 T N 0.763 115.273 114.554 -0.073 0.000 2.788 174 T HA -0.153 4.214 4.350 0.029 0.000 0.268 174 T C 1.829 176.476 174.700 -0.089 0.000 1.044 174 T CA 1.381 63.447 62.100 -0.057 0.000 1.139 174 T CB 0.011 68.856 68.868 -0.037 0.000 0.867 174 T HN -0.037 nan 8.240 nan 0.000 0.454 175 K N 0.298 120.607 120.400 -0.151 0.000 2.244 175 K HA 0.130 4.467 4.320 0.029 0.000 0.200 175 K C -0.525 175.745 176.600 -0.551 0.000 1.052 175 K CA 0.454 56.495 56.287 -0.410 0.000 0.980 175 K CB 0.364 32.522 32.500 -0.571 0.000 0.838 175 K HN 0.412 nan 8.250 nan 0.000 0.481 176 Y N -0.063 120.301 120.300 0.106 0.000 2.681 176 Y HA 0.314 4.881 4.550 0.029 0.000 0.347 176 Y C -2.144 173.797 175.900 0.068 0.000 1.029 176 Y CA -2.330 55.831 58.100 0.102 0.000 1.279 176 Y CB 1.812 40.369 38.460 0.163 0.000 1.096 176 Y HN 0.012 nan 8.280 nan 0.000 0.580 177 P HA -0.110 nan 4.420 nan 0.000 0.218 177 P C 0.802 178.164 177.300 0.102 0.000 1.149 177 P CA 1.366 64.523 63.100 0.095 0.000 0.817 177 P CB 0.374 32.112 31.700 0.064 0.000 0.785 178 S N -1.125 114.646 115.700 0.119 0.000 2.685 178 S HA 0.123 4.610 4.470 0.029 0.000 0.240 178 S C 1.446 176.117 174.600 0.118 0.000 0.967 178 S CA 0.043 58.301 58.200 0.097 0.000 1.009 178 S CB -0.754 62.493 63.200 0.078 0.000 0.776 178 S HN 0.072 nan 8.310 nan 0.000 0.467 179 S N 1.467 117.255 115.700 0.148 0.000 2.453 179 S HA 0.201 4.689 4.470 0.029 0.000 0.231 179 S C 1.235 175.966 174.600 0.217 0.000 1.005 179 S CA 0.571 58.879 58.200 0.181 0.000 0.949 179 S CB -0.027 63.303 63.200 0.216 0.000 0.774 179 S HN 0.510 nan 8.310 nan 0.000 0.510 180 L N 0.541 121.862 121.223 0.163 0.000 2.728 180 L HA 0.234 4.591 4.340 0.029 0.000 0.238 180 L C 1.512 178.478 176.870 0.159 0.000 1.143 180 L CA 0.038 54.987 54.840 0.182 0.000 0.937 180 L CB 0.014 42.082 42.059 0.017 0.000 1.225 180 L HN 0.150 nan 8.230 nan 0.000 0.507 181 K N 0.731 121.186 120.400 0.091 0.000 2.074 181 K HA -0.186 4.151 4.320 0.029 0.000 0.209 181 K C 1.091 177.630 176.600 -0.101 0.000 1.048 181 K CA 1.697 57.982 56.287 -0.002 0.000 0.926 181 K CB -0.196 32.299 32.500 -0.009 0.000 0.713 181 K HN 0.449 nan 8.250 nan 0.000 0.444 182 N N -0.405 118.143 118.700 -0.254 0.000 2.322 182 N HA 0.062 4.820 4.740 0.029 0.000 0.194 182 N C -0.794 174.207 175.510 -0.848 0.000 1.126 182 N CA -0.131 52.563 53.050 -0.594 0.000 0.845 182 N CB 0.397 38.406 38.487 -0.797 0.000 0.976 182 N HN 0.010 nan 8.380 nan 0.000 0.475 183 F N 0.120 120.026 119.950 -0.072 0.000 2.564 183 F HA 0.353 4.898 4.527 0.029 0.000 0.361 183 F C -1.936 173.795 175.800 -0.115 0.000 1.161 183 F CA -1.964 55.983 58.000 -0.089 0.000 1.198 183 F CB 1.632 40.571 39.000 -0.103 0.000 1.424 183 F HN -0.128 nan 8.300 nan 0.000 0.517 184 P HA -0.111 nan 4.420 nan 0.000 0.217 184 P C 1.743 178.964 177.300 -0.132 0.000 1.151 184 P CA 1.265 64.324 63.100 -0.067 0.000 0.828 184 P CB 0.566 32.224 31.700 -0.069 0.000 0.788 185 L N -1.517 119.629 121.223 -0.128 0.000 2.109 185 L HA -0.116 4.241 4.340 0.029 0.000 0.207 185 L C 2.470 179.184 176.870 -0.260 0.000 1.086 185 L CA 0.766 55.462 54.840 -0.241 0.000 0.760 185 L CB -0.934 41.018 42.059 -0.178 0.000 0.910 185 L HN -0.040 nan 8.230 nan 0.000 0.437 186 L N 0.246 121.389 121.223 -0.132 0.000 2.056 186 L HA -0.208 4.150 4.340 0.029 0.000 0.207 186 L C 2.530 179.325 176.870 -0.125 0.000 1.078 186 L CA 1.780 56.543 54.840 -0.128 0.000 0.749 186 L CB -0.629 41.336 42.059 -0.156 0.000 0.901 186 L HN 0.123 nan 8.230 nan 0.000 0.433 187 K N -0.915 119.415 120.400 -0.117 0.000 2.009 187 K HA -0.191 4.147 4.320 0.029 0.000 0.210 187 K C 2.009 178.526 176.600 -0.139 0.000 1.049 187 K CA 1.454 57.684 56.287 -0.096 0.000 0.929 187 K CB -0.239 32.223 32.500 -0.064 0.000 0.714 187 K HN 0.410 nan 8.250 nan 0.000 0.440 188 A N 1.243 123.886 122.820 -0.295 0.000 1.908 188 A HA -0.252 4.086 4.320 0.029 0.000 0.218 188 A C 2.170 179.437 177.584 -0.529 0.000 1.181 188 A CA 1.862 53.577 52.037 -0.537 0.000 0.627 188 A CB -1.058 17.316 19.000 -1.043 0.000 0.818 188 A HN 0.583 nan 8.150 nan 0.000 0.445 189 H N 0.339 119.082 119.070 -0.546 0.000 2.321 189 H HA -0.126 4.447 4.556 0.028 0.000 0.300 189 H C 1.617 177.007 175.328 0.103 0.000 1.087 189 H CA 2.009 57.982 56.048 -0.125 0.000 1.319 189 H CB -0.117 29.604 29.762 -0.069 0.000 1.379 189 H HN 0.423 nan 8.280 nan 0.000 0.501 190 N N 0.837 119.635 118.700 0.165 0.000 2.270 190 N HA -0.097 4.660 4.740 0.029 0.000 0.181 190 N C 1.945 177.550 175.510 0.158 0.000 1.016 190 N CA 0.858 54.064 53.050 0.260 0.000 0.870 190 N CB -0.274 38.376 38.487 0.272 0.000 0.979 190 N HN 0.583 nan 8.380 nan 0.000 0.431 191 E N 0.100 120.338 120.200 0.065 0.000 2.051 191 E HA -0.159 4.209 4.350 0.029 0.000 0.192 191 E C 1.563 178.182 176.600 0.031 0.000 0.991 191 E CA 0.721 57.148 56.400 0.045 0.000 0.799 191 E CB -0.246 29.465 29.700 0.019 0.000 0.748 191 E HN 0.288 nan 8.360 nan 0.000 0.449 192 F N 1.937 121.821 119.950 -0.110 0.000 2.091 192 F HA -0.259 4.287 4.527 0.031 0.000 0.299 192 F C 1.918 177.617 175.800 -0.168 0.000 1.103 192 F CA 1.327 59.268 58.000 -0.099 0.000 1.228 192 F CB -0.178 38.797 39.000 -0.043 0.000 0.984 192 F HN -0.065 nan 8.300 nan 0.000 0.477 193 I N 0.894 121.106 120.570 -0.595 0.000 2.252 193 I HA -0.231 3.956 4.170 0.029 0.000 0.245 193 I C 2.771 178.448 176.117 -0.732 0.000 1.102 193 I CA 1.705 62.528 61.300 -0.795 0.000 1.385 193 I CB -2.010 35.578 38.000 -0.686 0.000 1.064 193 I HN 0.393 nan 8.210 nan 0.000 0.414 194 S N 1.028 116.365 115.700 -0.605 0.000 2.442 194 S HA -0.109 4.378 4.470 0.029 0.000 0.236 194 S C 1.409 175.878 174.600 -0.220 0.000 1.007 194 S CA 1.039 58.982 58.200 -0.429 0.000 0.965 194 S CB -0.435 62.744 63.200 -0.034 0.000 0.773 194 S HN 0.456 nan 8.310 nan 0.000 0.504 195 N N 0.894 119.479 118.700 -0.192 0.000 2.230 195 N HA 0.320 5.077 4.740 0.029 0.000 0.202 195 N C -0.302 175.142 175.510 -0.110 0.000 1.119 195 N CA -0.036 52.955 53.050 -0.099 0.000 0.851 195 N CB 0.082 38.552 38.487 -0.029 0.000 0.990 195 N HN 0.442 nan 8.380 nan 0.000 0.497 196 L N 1.977 123.078 121.223 -0.203 0.000 2.499 196 L HA 0.051 4.408 4.340 0.029 0.000 0.273 196 L C -0.882 175.956 176.870 -0.055 0.000 1.195 196 L CA -1.065 53.688 54.840 -0.145 0.000 0.882 196 L CB 0.360 42.308 42.059 -0.185 0.000 1.133 196 L HN -0.175 nan 8.230 nan 0.000 0.483 197 P HA -0.223 nan 4.420 nan 0.000 0.219 197 P C 0.602 177.891 177.300 -0.018 0.000 1.153 197 P CA 1.752 64.843 63.100 -0.015 0.000 0.865 197 P CB 0.126 31.817 31.700 -0.015 0.000 0.788 198 N N -2.273 116.412 118.700 -0.025 0.000 2.392 198 N HA 0.050 4.807 4.740 0.029 0.000 0.177 198 N C 1.309 176.843 175.510 0.040 0.000 1.066 198 N CA -0.081 52.958 53.050 -0.019 0.000 0.895 198 N CB 0.084 38.507 38.487 -0.106 0.000 0.988 198 N HN 0.010 nan 8.380 nan 0.000 0.457 199 I N 0.907 121.496 120.570 0.032 0.000 2.494 199 I HA -0.074 4.113 4.170 0.029 0.000 0.250 199 I C 2.241 178.389 176.117 0.051 0.000 1.112 199 I CA 0.944 62.264 61.300 0.034 0.000 1.438 199 I CB -0.677 37.249 38.000 -0.123 0.000 1.111 199 I HN 0.018 nan 8.210 nan 0.000 0.431 200 K N 1.981 122.382 120.400 0.001 0.000 2.020 200 K HA -0.226 4.111 4.320 0.029 0.000 0.212 200 K C 1.907 178.529 176.600 0.036 0.000 1.050 200 K CA 1.912 58.201 56.287 0.004 0.000 0.929 200 K CB -0.503 31.991 32.500 -0.009 0.000 0.714 200 K HN 0.235 nan 8.250 nan 0.000 0.443 201 N N -1.003 117.728 118.700 0.052 0.000 2.120 201 N HA -0.201 4.556 4.740 0.029 0.000 0.188 201 N C 1.884 177.443 175.510 0.080 0.000 1.024 201 N CA 1.418 54.501 53.050 0.055 0.000 0.852 201 N CB -0.171 38.348 38.487 0.054 0.000 1.003 201 N HN 0.333 nan 8.380 nan 0.000 0.424 202 Y N 2.625 122.940 120.300 0.025 0.000 2.114 202 Y HA -0.144 4.426 4.550 0.034 0.000 0.284 202 Y C 2.370 178.305 175.900 0.059 0.000 1.143 202 Y CA 1.929 60.057 58.100 0.047 0.000 1.135 202 Y CB -0.506 37.994 38.460 0.067 0.000 0.980 202 Y HN 0.130 nan 8.280 nan 0.000 0.499 203 I N -1.482 119.060 120.570 -0.047 0.000 2.394 203 I HA -0.135 4.052 4.170 0.029 0.000 0.251 203 I C 2.127 178.186 176.117 -0.096 0.000 1.136 203 I CA 1.862 63.105 61.300 -0.094 0.000 1.425 203 I CB -1.122 36.969 38.000 0.152 0.000 1.079 203 I HN 0.304 nan 8.210 nan 0.000 0.425 204 T N -1.606 112.918 114.554 -0.050 0.000 2.985 204 T HA 0.055 4.422 4.350 0.029 0.000 0.266 204 T C 1.363 176.024 174.700 -0.064 0.000 1.076 204 T CA 0.850 62.928 62.100 -0.037 0.000 1.135 204 T CB -0.402 68.461 68.868 -0.009 0.000 0.890 204 T HN 0.368 nan 8.240 nan 0.000 0.480 205 N N 1.592 120.232 118.700 -0.099 0.000 2.204 205 N HA 0.166 4.923 4.740 0.029 0.000 0.219 205 N C 0.102 175.528 175.510 -0.141 0.000 1.151 205 N CA -0.194 52.803 53.050 -0.090 0.000 0.867 205 N CB 0.562 39.022 38.487 -0.044 0.000 1.043 205 N HN 0.700 nan 8.380 nan 0.000 0.516 206 R N 0.219 120.567 120.500 -0.254 0.000 2.459 206 R HA 0.357 4.714 4.340 0.029 0.000 0.281 206 R C 0.022 176.245 176.300 -0.128 0.000 1.050 206 R CA -0.625 55.317 56.100 -0.263 0.000 1.055 206 R CB 1.101 31.088 30.300 -0.522 0.000 1.045 206 R HN -0.325 nan 8.270 nan 0.000 0.495 207 K N 1.912 122.270 120.400 -0.069 0.000 2.448 207 K HA 0.057 4.394 4.320 0.029 0.000 0.278 207 K C 0.018 176.602 176.600 -0.028 0.000 1.009 207 K CA 0.862 57.128 56.287 -0.034 0.000 0.995 207 K CB 0.480 32.974 32.500 -0.009 0.000 0.917 207 K HN 0.705 nan 8.250 nan 0.000 0.481 208 E N 2.432 122.618 120.200 -0.023 0.000 2.409 208 E HA 0.432 4.799 4.350 0.029 0.000 0.257 208 E C 0.375 176.972 176.600 -0.005 0.000 1.150 208 E CA 0.156 56.545 56.400 -0.017 0.000 0.942 208 E CB -0.576 29.114 29.700 -0.018 0.000 0.979 208 E HN 1.243 nan 8.360 nan 0.000 0.447 209 S N -2.608 113.089 115.700 -0.005 0.000 2.966 209 S HA 0.450 4.937 4.470 0.029 0.000 0.857 209 S C 0.300 174.912 174.600 0.020 0.000 0.947 209 S CA 0.380 58.580 58.200 -0.001 0.000 1.385 209 S CB -2.106 61.089 63.200 -0.007 0.000 0.990 209 S HN 2.389 nan 8.310 nan 0.000 0.243 210 V N 0.555 120.483 119.914 0.024 0.000 6.316 210 V HA 1.296 5.434 4.120 0.029 0.000 0.299 210 V C 1.312 177.425 176.094 0.031 0.000 1.651 210 V CA 1.238 63.572 62.300 0.056 0.000 0.664 210 V CB -0.565 nan 31.823 nan 0.000 1.471 210 V HN 3.148 nan 8.190 nan 0.000 0.398 211 Y N 0.000 120.332 120.300 0.053 0.000 2.660 211 Y HA 0.000 4.567 4.550 0.029 0.000 0.201 211 Y CA 0.000 58.098 58.100 -0.004 0.000 1.940 211 Y CB 0.000 38.398 38.460 -0.103 0.000 1.050 211 Y HN 0.000 nan 8.280 nan 0.000 0.758