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 1wy7_1_A DATA FIRST_RESID 4 DATA SEQUENCE RKKELAIALS KLKGFKNPKV WLEQYRTPGN AASELLWLAY SLGDIEGKVV DATA SEQUENCE ADLGAGTGVL SYGALLLGAK EVICVEVDKE AVDVLIENLG EFKGKFKVFI DATA SEQUENCE GDVSEFNSRV DIVIXNPPFG SQRKHADRPF LLKAFEISDV VYSIHLAKPE DATA SEQUENCE VRRFIEKFSW EHGFVVTHRL TTKIEIPXXX XXHRKKLERI TVDIYRFSKV DATA SEQUENCE I 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 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.051 176.300 -0.415 0.000 0.893 4 R CA 0.000 55.937 56.100 -0.272 0.000 0.921 4 R CB 0.000 30.200 30.300 -0.166 0.000 0.687 5 K N 2.778 122.672 120.400 -0.843 0.000 2.356 5 K HA -0.193 4.126 4.320 -0.002 0.000 0.252 5 K C 0.975 177.379 176.600 -0.327 0.000 1.187 5 K CA 0.693 56.560 56.287 -0.701 0.000 1.227 5 K CB 0.288 32.211 32.500 -0.961 0.000 0.758 5 K HN 0.123 nan 8.250 nan 0.000 0.510 6 K N 3.020 123.279 120.400 -0.235 0.000 2.283 6 K HA -0.165 4.154 4.320 -0.002 0.000 0.202 6 K C 0.787 177.324 176.600 -0.104 0.000 1.048 6 K CA 1.532 57.737 56.287 -0.136 0.000 0.948 6 K CB 0.164 32.599 32.500 -0.108 0.000 0.742 6 K HN 0.636 nan 8.250 nan 0.000 0.458 7 E N 0.517 120.645 120.200 -0.121 0.000 2.072 7 E HA -0.187 4.162 4.350 -0.002 0.000 0.191 7 E C 1.769 178.345 176.600 -0.040 0.000 0.985 7 E CA 1.039 57.396 56.400 -0.071 0.000 0.801 7 E CB -0.061 29.598 29.700 -0.070 0.000 0.750 7 E HN 0.171 nan 8.360 nan 0.000 0.452 8 L N 0.663 121.852 121.223 -0.055 0.000 2.046 8 L HA -0.093 4.246 4.340 -0.002 0.000 0.208 8 L C 2.096 178.974 176.870 0.014 0.000 1.077 8 L CA 2.075 56.920 54.840 0.008 0.000 0.747 8 L CB -0.815 41.261 42.059 0.028 0.000 0.896 8 L HN 0.094 nan 8.230 nan 0.000 0.432 9 A N -0.211 122.597 122.820 -0.020 0.000 1.908 9 A HA -0.211 4.108 4.320 -0.002 0.000 0.218 9 A C 2.297 179.874 177.584 -0.012 0.000 1.181 9 A CA 2.207 54.237 52.037 -0.012 0.000 0.627 9 A CB -0.903 18.079 19.000 -0.029 0.000 0.818 9 A HN 0.524 nan 8.150 nan 0.000 0.445 10 I N -0.385 120.173 120.570 -0.020 0.000 2.179 10 I HA -0.293 3.876 4.170 -0.002 0.000 0.242 10 I C 2.989 179.099 176.117 -0.011 0.000 1.088 10 I CA 1.153 62.442 61.300 -0.018 0.000 1.357 10 I CB -0.372 37.615 38.000 -0.021 0.000 1.051 10 I HN 0.370 nan 8.210 nan 0.000 0.409 11 A N 0.767 123.593 122.820 0.010 0.000 1.933 11 A HA -0.139 4.179 4.320 -0.002 0.000 0.218 11 A C 2.282 179.860 177.584 -0.009 0.000 1.175 11 A CA 1.316 53.371 52.037 0.031 0.000 0.628 11 A CB -0.781 18.282 19.000 0.104 0.000 0.814 11 A HN 0.397 nan 8.150 nan 0.000 0.444 12 L N 0.451 121.677 121.223 0.004 0.000 2.141 12 L HA -0.143 4.196 4.340 -0.002 0.000 0.209 12 L C 2.838 179.656 176.870 -0.086 0.000 1.094 12 L CA 1.435 56.250 54.840 -0.043 0.000 0.763 12 L CB -0.447 41.619 42.059 0.012 0.000 0.908 12 L HN 0.604 nan 8.230 nan 0.000 0.437 13 S N -0.712 114.956 115.700 -0.054 0.000 2.515 13 S HA -0.125 4.344 4.470 -0.002 0.000 0.231 13 S C 1.712 176.269 174.600 -0.071 0.000 0.987 13 S CA 0.547 58.717 58.200 -0.051 0.000 0.936 13 S CB -0.216 62.966 63.200 -0.031 0.000 0.766 13 S HN 0.399 nan 8.310 nan 0.000 0.528 14 K N 0.524 120.869 120.400 -0.092 0.000 2.459 14 K HA 0.279 4.598 4.320 -0.002 0.000 0.193 14 K C 0.230 176.745 176.600 -0.142 0.000 1.030 14 K CA -0.019 56.209 56.287 -0.098 0.000 1.026 14 K CB -0.166 32.285 32.500 -0.082 0.000 0.809 14 K HN 0.418 nan 8.250 nan 0.000 0.504 15 L N 1.793 122.896 121.223 -0.202 0.000 2.452 15 L HA 0.049 4.388 4.340 -0.002 0.000 0.267 15 L C 0.237 177.007 176.870 -0.168 0.000 1.188 15 L CA -0.426 54.268 54.840 -0.243 0.000 0.821 15 L CB 0.294 42.157 42.059 -0.326 0.000 1.102 15 L HN -0.120 nan 8.230 nan 0.000 0.470 16 K N 1.121 121.424 120.400 -0.162 0.000 2.295 16 K HA 0.304 4.622 4.320 -0.002 0.000 0.270 16 K C 0.317 176.820 176.600 -0.162 0.000 1.011 16 K CA 0.037 56.246 56.287 -0.130 0.000 0.953 16 K CB 0.761 33.192 32.500 -0.115 0.000 0.956 16 K HN 0.668 nan 8.250 nan 0.000 0.477 17 G N 1.018 109.749 108.800 -0.114 0.000 2.568 17 G HA2 0.411 4.369 3.960 -0.002 0.000 0.293 17 G HA3 0.411 4.369 3.960 -0.002 0.000 0.293 17 G C -0.861 173.956 174.900 -0.139 0.000 1.347 17 G CA -0.812 44.216 45.100 -0.120 0.000 1.039 17 G HN 0.405 nan 8.290 nan 0.000 0.523 18 F N 0.956 120.871 119.950 -0.058 0.000 2.572 18 F HA 0.128 4.654 4.527 -0.002 0.000 0.370 18 F C 2.175 177.945 175.800 -0.049 0.000 1.103 18 F CA -0.440 57.521 58.000 -0.065 0.000 1.286 18 F CB 1.094 40.044 39.000 -0.083 0.000 1.105 18 F HN 0.453 nan 8.300 nan 0.000 0.583 19 K N 1.927 122.405 120.400 0.130 0.000 2.002 19 K HA -0.179 4.140 4.320 -0.002 0.000 0.209 19 K C 0.152 176.793 176.600 0.069 0.000 1.048 19 K CA 1.577 57.906 56.287 0.069 0.000 0.930 19 K CB -0.290 32.236 32.500 0.045 0.000 0.714 19 K HN 0.514 nan 8.250 nan 0.000 0.438 20 N N 1.468 120.210 118.700 0.071 0.000 2.675 20 N HA 0.326 5.065 4.740 -0.002 0.000 0.254 20 N C -2.932 172.552 175.510 -0.044 0.000 1.224 20 N CA -1.893 51.171 53.050 0.023 0.000 0.777 20 N CB 1.291 39.793 38.487 0.024 0.000 1.256 20 N HN -0.105 nan 8.380 nan 0.000 0.531 21 P HA -0.011 nan 4.420 nan 0.000 0.260 21 P C -0.703 176.358 177.300 -0.399 0.000 1.172 21 P CA 0.506 63.414 63.100 -0.320 0.000 0.760 21 P CB 0.362 31.901 31.700 -0.269 0.000 0.773 22 K N 2.737 122.747 120.400 -0.650 0.000 2.266 22 K HA 0.160 4.479 4.320 -0.002 0.000 0.274 22 K C 1.010 177.013 176.600 -0.995 0.000 1.090 22 K CA -0.534 55.077 56.287 -1.126 0.000 0.925 22 K CB 0.679 32.272 32.500 -1.513 0.000 1.225 22 K HN 0.137 nan 8.250 nan 0.000 0.458 23 V N 1.797 121.370 119.914 -0.569 0.000 2.490 23 V HA -0.223 3.896 4.120 -0.002 0.000 0.250 23 V C 1.659 177.642 176.094 -0.185 0.000 1.061 23 V CA 1.632 63.773 62.300 -0.267 0.000 1.064 23 V CB -0.636 31.160 31.823 -0.045 0.000 0.670 23 V HN 0.917 nan 8.190 nan 0.000 0.461 24 W N -0.392 120.875 121.300 -0.055 0.000 2.721 24 W HA 0.091 4.750 4.660 -0.002 0.000 0.245 24 W C 1.335 177.825 176.519 -0.048 0.000 1.276 24 W CA 0.422 57.743 57.345 -0.040 0.000 1.342 24 W CB -0.657 28.787 29.460 -0.028 0.000 1.135 24 W HN 0.154 nan 8.180 nan 0.000 0.654 25 L N 1.337 122.247 121.223 -0.523 0.000 2.808 25 L HA 0.214 4.553 4.340 -0.002 0.000 0.246 25 L C 0.559 177.226 176.870 -0.338 0.000 1.153 25 L CA -0.138 54.485 54.840 -0.362 0.000 0.956 25 L CB -0.600 41.170 42.059 -0.482 0.000 1.270 25 L HN -0.004 nan 8.230 nan 0.000 0.528 26 E N 1.207 121.224 120.200 -0.304 0.000 2.252 26 E HA -0.245 4.104 4.350 -0.002 0.000 0.218 26 E C -0.217 176.130 176.600 -0.422 0.000 1.253 26 E CA 0.299 56.548 56.400 -0.250 0.000 0.705 26 E CB -1.090 28.480 29.700 -0.216 0.000 1.172 26 E HN 0.578 nan 8.360 nan 0.000 0.369 27 Q N 0.904 120.356 119.800 -0.580 0.000 2.441 27 Q HA 0.303 4.642 4.340 -0.002 0.000 0.234 27 Q C -0.592 174.897 176.000 -0.852 0.000 1.078 27 Q CA -0.102 55.083 55.803 -1.031 0.000 0.907 27 Q CB 0.151 27.955 28.738 -1.557 0.000 1.269 27 Q HN 0.325 nan 8.270 nan 0.000 0.502 28 Y N -0.830 119.234 120.300 -0.393 0.000 2.470 28 Y HA 0.470 5.019 4.550 -0.002 0.000 0.341 28 Y C -0.610 175.419 175.900 0.215 0.000 1.021 28 Y CA -1.821 56.244 58.100 -0.057 0.000 1.025 28 Y CB 0.804 39.213 38.460 -0.086 0.000 1.266 28 Y HN 0.406 nan 8.280 nan 0.000 0.448 29 R N 0.925 121.660 120.500 0.391 0.000 2.623 29 R HA 0.313 4.652 4.340 -0.002 0.000 0.271 29 R C -0.743 175.662 176.300 0.174 0.000 1.043 29 R CA -0.210 55.999 56.100 0.182 0.000 1.083 29 R CB 0.085 30.430 30.300 0.075 0.000 0.974 29 R HN 0.715 nan 8.270 nan 0.000 0.436 30 T N 5.414 120.001 114.554 0.055 0.000 2.817 30 T HA 0.110 4.458 4.350 -0.002 0.000 0.295 30 T C -2.085 172.683 174.700 0.114 0.000 0.958 30 T CA -0.676 61.490 62.100 0.110 0.000 1.157 30 T CB 0.528 69.418 68.868 0.037 0.000 0.898 30 T HN 0.509 nan 8.240 nan 0.000 0.536 31 P HA 0.084 nan 4.420 nan 0.000 0.265 31 P C 1.274 178.607 177.300 0.055 0.000 1.187 31 P CA -0.008 63.144 63.100 0.087 0.000 0.766 31 P CB 0.389 32.136 31.700 0.079 0.000 0.820 32 G N 3.514 112.331 108.800 0.029 0.000 2.469 32 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.219 32 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.219 32 G C 1.334 176.246 174.900 0.020 0.000 1.150 32 G CA 0.835 45.946 45.100 0.017 0.000 0.763 32 G HN 0.650 nan 8.290 nan 0.000 0.561 33 N N 1.882 120.593 118.700 0.017 0.000 2.058 33 N HA -0.038 4.701 4.740 -0.002 0.000 0.191 33 N C 2.381 177.910 175.510 0.032 0.000 1.037 33 N CA 1.885 54.942 53.050 0.013 0.000 0.848 33 N CB -0.963 37.528 38.487 0.006 0.000 1.021 33 N HN 0.300 nan 8.380 nan 0.000 0.422 34 A N 1.259 124.109 122.820 0.049 0.000 1.902 34 A HA 0.159 4.478 4.320 -0.002 0.000 0.217 34 A C 2.579 180.206 177.584 0.073 0.000 1.181 34 A CA 2.300 54.377 52.037 0.068 0.000 0.623 34 A CB -1.144 17.912 19.000 0.094 0.000 0.818 34 A HN 0.567 nan 8.150 nan 0.000 0.443 35 A N -0.469 122.390 122.820 0.066 0.000 1.883 35 A HA -0.116 4.203 4.320 -0.002 0.000 0.217 35 A C 2.459 180.081 177.584 0.063 0.000 1.186 35 A CA 2.220 54.292 52.037 0.058 0.000 0.624 35 A CB -0.978 18.049 19.000 0.045 0.000 0.822 35 A HN 0.462 nan 8.150 nan 0.000 0.444 36 S N -0.347 115.389 115.700 0.060 0.000 2.359 36 S HA -0.156 4.313 4.470 -0.002 0.000 0.224 36 S C 1.957 176.628 174.600 0.119 0.000 1.035 36 S CA 1.364 59.609 58.200 0.075 0.000 1.018 36 S CB -0.324 62.886 63.200 0.018 0.000 0.876 36 S HN 0.594 nan 8.310 nan 0.000 0.448 37 E N 1.141 121.395 120.200 0.091 0.000 2.038 37 E HA -0.138 4.211 4.350 -0.002 0.000 0.195 37 E C 2.181 178.860 176.600 0.131 0.000 1.000 37 E CA 0.810 57.279 56.400 0.115 0.000 0.803 37 E CB -0.608 29.140 29.700 0.081 0.000 0.750 37 E HN 0.454 nan 8.360 nan 0.000 0.448 38 L N 0.632 121.914 121.223 0.099 0.000 2.012 38 L HA -0.191 4.148 4.340 -0.002 0.000 0.210 38 L C 2.484 179.335 176.870 -0.031 0.000 1.073 38 L CA 1.159 56.042 54.840 0.072 0.000 0.748 38 L CB -0.209 41.901 42.059 0.086 0.000 0.891 38 L HN 0.098 nan 8.230 nan 0.000 0.431 39 L N -1.365 119.860 121.223 0.004 0.000 2.056 39 L HA -0.259 4.080 4.340 -0.002 0.000 0.207 39 L C 2.489 179.374 176.870 0.024 0.000 1.078 39 L CA 1.560 56.380 54.840 -0.033 0.000 0.749 39 L CB -0.747 41.326 42.059 0.023 0.000 0.901 39 L HN 0.563 nan 8.230 nan 0.000 0.433 40 W N 0.579 121.856 121.300 -0.038 0.000 2.358 40 W HA -0.243 4.415 4.660 -0.002 0.000 0.303 40 W C 2.363 178.910 176.519 0.046 0.000 1.208 40 W CA 1.389 58.745 57.345 0.019 0.000 1.274 40 W CB -0.009 29.457 29.460 0.009 0.000 1.138 40 W HN 0.185 nan 8.180 nan 0.000 0.515 41 L N 1.972 123.266 121.223 0.118 0.000 1.989 41 L HA -0.140 4.199 4.340 -0.002 0.000 0.211 41 L C 2.521 179.333 176.870 -0.097 0.000 1.071 41 L CA 3.200 58.058 54.840 0.031 0.000 0.749 41 L CB -1.354 40.756 42.059 0.084 0.000 0.890 41 L HN -0.073 nan 8.230 nan 0.000 0.431 42 A N -1.429 121.219 122.820 -0.287 0.000 1.902 42 A HA -0.292 4.027 4.320 -0.002 0.000 0.217 42 A C 2.341 179.785 177.584 -0.233 0.000 1.181 42 A CA 1.884 53.629 52.037 -0.486 0.000 0.623 42 A CB -1.307 17.041 19.000 -1.088 0.000 0.818 42 A HN 0.695 nan 8.150 nan 0.000 0.443 43 Y N 1.797 121.878 120.300 -0.365 0.000 2.145 43 Y HA -0.240 4.309 4.550 -0.002 0.000 0.286 43 Y C 2.847 178.514 175.900 -0.388 0.000 1.145 43 Y CA 2.240 60.104 58.100 -0.393 0.000 1.148 43 Y CB -0.322 37.804 38.460 -0.558 0.000 0.981 43 Y HN 0.426 nan 8.280 nan 0.000 0.507 44 S N -0.194 115.267 115.700 -0.398 0.000 2.442 44 S HA -0.158 4.311 4.470 -0.002 0.000 0.236 44 S C 1.551 176.008 174.600 -0.239 0.000 1.007 44 S CA 1.459 59.451 58.200 -0.347 0.000 0.965 44 S CB -0.832 62.251 63.200 -0.195 0.000 0.773 44 S HN 0.532 nan 8.310 nan 0.000 0.504 45 L N 0.868 121.982 121.223 -0.182 0.000 2.628 45 L HA 0.363 4.702 4.340 -0.002 0.000 0.229 45 L C 1.657 178.464 176.870 -0.105 0.000 1.137 45 L CA 0.252 55.036 54.840 -0.093 0.000 0.909 45 L CB -0.388 41.661 42.059 -0.017 0.000 1.137 45 L HN 0.567 nan 8.230 nan 0.000 0.470 46 G N 0.164 108.834 108.800 -0.217 0.000 2.147 46 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.244 46 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.244 46 G C 0.181 175.020 174.900 -0.103 0.000 1.005 46 G CA 0.243 45.223 45.100 -0.199 0.000 0.713 46 G HN 0.344 nan 8.290 nan 0.000 0.515 47 D N -0.358 120.003 120.400 -0.065 0.000 2.427 47 D HA 0.347 4.986 4.640 -0.002 0.000 0.224 47 D C 1.721 178.015 176.300 -0.010 0.000 1.157 47 D CA -0.151 53.870 54.000 0.035 0.000 0.828 47 D CB 0.319 41.254 40.800 0.225 0.000 0.974 47 D HN 0.391 nan 8.370 nan 0.000 0.498 48 I N -0.596 119.938 120.570 -0.060 0.000 3.814 48 I HA 0.050 4.219 4.170 -0.002 0.000 0.264 48 I C 0.775 176.886 176.117 -0.010 0.000 1.145 48 I CA 0.037 61.321 61.300 -0.027 0.000 1.375 48 I CB -0.232 37.776 38.000 0.013 0.000 1.638 48 I HN -0.087 nan 8.210 nan 0.000 0.432 49 E N 1.809 121.996 120.200 -0.022 0.000 2.498 49 E HA 0.203 4.551 4.350 -0.002 0.000 0.252 49 E C 1.046 177.637 176.600 -0.014 0.000 1.025 49 E CA 0.942 57.340 56.400 -0.004 0.000 0.938 49 E CB 0.117 29.795 29.700 -0.038 0.000 0.947 49 E HN 0.548 nan 8.360 nan 0.000 0.478 50 G N 3.931 112.733 108.800 0.002 0.000 2.168 50 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.263 50 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.263 50 G C -0.038 174.867 174.900 0.009 0.000 0.977 50 G CA 0.324 45.427 45.100 0.005 0.000 0.659 50 G HN 0.437 nan 8.290 nan 0.000 0.533 51 K N -0.023 120.383 120.400 0.010 0.000 2.098 51 K HA 0.619 4.938 4.320 -0.002 0.000 0.258 51 K C 0.242 176.860 176.600 0.031 0.000 0.973 51 K CA -0.813 55.488 56.287 0.024 0.000 0.898 51 K CB 2.188 34.707 32.500 0.031 0.000 1.057 51 K HN 0.067 nan 8.250 nan 0.000 0.447 52 V N 2.666 122.606 119.914 0.045 0.000 2.389 52 V HA 0.141 4.260 4.120 -0.002 0.000 0.264 52 V C -0.032 176.103 176.094 0.069 0.000 1.049 52 V CA -0.662 61.671 62.300 0.055 0.000 0.932 52 V CB 1.026 32.885 31.823 0.060 0.000 1.011 52 V HN 0.351 nan 8.190 nan 0.000 0.475 53 V N 4.397 124.347 119.914 0.060 0.000 2.513 53 V HA 0.784 4.903 4.120 -0.002 0.000 0.299 53 V C 0.383 176.517 176.094 0.067 0.000 1.035 53 V CA -0.602 61.737 62.300 0.065 0.000 0.889 53 V CB 1.818 33.660 31.823 0.032 0.000 0.988 53 V HN 0.911 nan 8.190 nan 0.000 0.440 54 A N 2.618 125.486 122.820 0.080 0.000 2.288 54 A HA 0.662 4.981 4.320 -0.002 0.000 0.320 54 A C -0.628 176.960 177.584 0.008 0.000 1.217 54 A CA -0.398 51.662 52.037 0.038 0.000 0.840 54 A CB 0.829 19.888 19.000 0.100 0.000 1.179 54 A HN 0.777 nan 8.150 nan 0.000 0.504 55 D N 3.008 123.383 120.400 -0.041 0.000 2.473 55 D HA 0.418 5.057 4.640 -0.002 0.000 0.226 55 D C -0.987 175.288 176.300 -0.042 0.000 1.089 55 D CA -0.252 53.733 54.000 -0.025 0.000 0.883 55 D CB 0.471 41.250 40.800 -0.035 0.000 1.029 55 D HN 0.181 nan 8.370 nan 0.000 0.517 56 L N 2.972 124.202 121.223 0.013 0.000 2.319 56 L HA 0.440 4.779 4.340 -0.002 0.000 0.280 56 L C 1.558 178.547 176.870 0.199 0.000 1.099 56 L CA 0.147 55.044 54.840 0.095 0.000 0.828 56 L CB 0.811 42.986 42.059 0.193 0.000 1.150 56 L HN 0.693 nan 8.230 nan 0.000 0.442 57 G N 2.952 111.903 108.800 0.251 0.000 2.289 57 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.280 57 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.280 57 G C 1.062 175.972 174.900 0.017 0.000 1.089 57 G CA 0.486 45.692 45.100 0.176 0.000 0.939 57 G HN 1.017 nan 8.290 nan 0.000 0.499 58 A N -0.526 122.298 122.820 0.007 0.000 2.032 58 A HA 0.351 4.670 4.320 -0.002 0.000 0.221 58 A C 3.212 180.753 177.584 -0.072 0.000 1.165 58 A CA 2.293 54.304 52.037 -0.042 0.000 0.645 58 A CB -0.668 18.302 19.000 -0.050 0.000 0.807 58 A HN 2.726 nan 8.150 nan 0.000 0.453 59 G N -1.054 107.730 108.800 -0.026 0.000 2.665 59 G HA2 -0.484 3.475 3.960 -0.002 0.000 0.326 59 G HA3 -0.484 3.475 3.960 -0.002 0.000 0.326 59 G C 1.303 176.011 174.900 -0.319 0.000 1.231 59 G CA 2.360 47.434 45.100 -0.043 0.000 0.992 59 G HN 1.472 nan 8.290 nan 0.000 0.549 60 T N -1.023 113.183 114.554 -0.580 0.000 3.113 60 T HA 0.424 4.773 4.350 -0.002 0.000 0.256 60 T C 2.286 176.801 174.700 -0.308 0.000 1.131 60 T CA 1.531 63.307 62.100 -0.539 0.000 1.074 60 T CB 0.107 68.585 68.868 -0.650 0.000 0.944 60 T HN 2.739 nan 8.240 nan 0.000 0.516 61 G N 0.374 109.037 108.800 -0.228 0.000 2.131 61 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.223 61 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.223 61 G C 0.759 175.598 174.900 -0.101 0.000 0.990 61 G CA 0.076 45.080 45.100 -0.160 0.000 0.671 61 G HN 0.463 nan 8.290 nan 0.000 0.521 62 V N 0.658 120.506 119.914 -0.110 0.000 2.255 62 V HA -0.205 3.914 4.120 -0.002 0.000 0.247 62 V C 2.938 179.032 176.094 0.001 0.000 1.051 62 V CA 2.454 64.718 62.300 -0.059 0.000 1.018 62 V CB -0.560 31.227 31.823 -0.060 0.000 0.641 62 V HN 0.507 nan 8.190 nan 0.000 0.445 63 L N -0.372 120.838 121.223 -0.022 0.000 2.083 63 L HA -0.145 4.194 4.340 -0.002 0.000 0.209 63 L C 2.632 179.484 176.870 -0.030 0.000 1.083 63 L CA 1.595 56.426 54.840 -0.015 0.000 0.752 63 L CB -0.665 41.382 42.059 -0.019 0.000 0.899 63 L HN 0.316 nan 8.230 nan 0.000 0.433 64 S N -0.975 114.697 115.700 -0.047 0.000 2.356 64 S HA -0.237 4.232 4.470 -0.002 0.000 0.223 64 S C 1.873 176.402 174.600 -0.119 0.000 1.032 64 S CA 1.284 59.433 58.200 -0.085 0.000 1.005 64 S CB -0.431 62.703 63.200 -0.109 0.000 0.867 64 S HN 0.385 nan 8.310 nan 0.000 0.449 65 Y N 2.304 122.492 120.300 -0.187 0.000 2.128 65 Y HA -0.130 4.419 4.550 -0.002 0.000 0.284 65 Y C 2.458 178.246 175.900 -0.187 0.000 1.154 65 Y CA 1.495 59.488 58.100 -0.179 0.000 1.149 65 Y CB -0.963 37.456 38.460 -0.069 0.000 0.976 65 Y HN 0.246 nan 8.280 nan 0.000 0.505 66 G N -0.329 108.510 108.800 0.064 0.000 2.440 66 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.218 66 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.218 66 G C 1.803 176.623 174.900 -0.132 0.000 1.154 66 G CA 1.063 46.163 45.100 0.000 0.000 0.767 66 G HN 0.615 nan 8.290 nan 0.000 0.552 67 A N 0.609 123.340 122.820 -0.150 0.000 1.877 67 A HA 0.062 4.381 4.320 -0.002 0.000 0.216 67 A C 2.379 179.806 177.584 -0.261 0.000 1.186 67 A CA 1.368 53.309 52.037 -0.161 0.000 0.620 67 A CB -0.425 18.502 19.000 -0.122 0.000 0.822 67 A HN 0.278 nan 8.150 nan 0.000 0.443 68 L N -0.461 120.481 121.223 -0.468 0.000 2.017 68 L HA -0.136 4.203 4.340 -0.002 0.000 0.208 68 L C 2.509 178.952 176.870 -0.711 0.000 1.073 68 L CA 1.359 55.730 54.840 -0.781 0.000 0.745 68 L CB -1.347 39.741 42.059 -1.618 0.000 0.894 68 L HN 0.378 nan 8.230 nan 0.000 0.432 69 L N -0.466 120.370 121.223 -0.645 0.000 2.079 69 L HA -0.195 4.144 4.340 -0.002 0.000 0.210 69 L C 1.986 178.778 176.870 -0.130 0.000 1.081 69 L CA 1.545 56.246 54.840 -0.232 0.000 0.752 69 L CB -0.528 41.422 42.059 -0.183 0.000 0.896 69 L HN 0.221 nan 8.230 nan 0.000 0.433 70 L N -0.144 120.979 121.223 -0.167 0.000 2.627 70 L HA 0.251 4.590 4.340 -0.002 0.000 0.232 70 L C 1.388 178.245 176.870 -0.022 0.000 1.150 70 L CA 0.905 55.651 54.840 -0.157 0.000 0.917 70 L CB -0.536 41.397 42.059 -0.209 0.000 1.104 70 L HN 0.456 nan 8.230 nan 0.000 0.445 71 G N -1.380 107.395 108.800 -0.042 0.000 2.134 71 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.209 71 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.209 71 G C 0.521 175.415 174.900 -0.010 0.000 0.993 71 G CA -0.090 45.015 45.100 0.008 0.000 0.669 71 G HN 0.617 nan 8.290 nan 0.000 0.519 72 A N 0.087 122.871 122.820 -0.060 0.000 2.511 72 A HA 0.601 4.919 4.320 -0.002 0.000 0.242 72 A C 1.416 178.984 177.584 -0.026 0.000 1.069 72 A CA 1.378 53.388 52.037 -0.045 0.000 0.763 72 A CB 0.392 19.348 19.000 -0.075 0.000 1.001 72 A HN 0.635 nan 8.150 nan 0.000 0.498 73 K N 0.896 121.296 120.400 0.001 0.000 2.057 73 K HA -0.139 4.180 4.320 -0.002 0.000 0.207 73 K C 0.483 177.096 176.600 0.022 0.000 1.049 73 K CA 1.890 58.186 56.287 0.016 0.000 0.931 73 K CB -0.023 32.490 32.500 0.021 0.000 0.714 73 K HN 0.928 nan 8.250 nan 0.000 0.440 74 E N -1.642 118.571 120.200 0.022 0.000 2.401 74 E HA 0.344 4.693 4.350 -0.002 0.000 0.280 74 E C -1.560 175.066 176.600 0.044 0.000 1.039 74 E CA -1.144 55.281 56.400 0.041 0.000 0.814 74 E CB 1.843 31.575 29.700 0.052 0.000 1.275 74 E HN -0.135 nan 8.360 nan 0.000 0.448 75 V N 2.166 122.124 119.914 0.073 0.000 2.656 75 V HA 0.470 4.588 4.120 -0.002 0.000 0.307 75 V C -0.496 175.665 176.094 0.112 0.000 1.051 75 V CA -0.707 61.632 62.300 0.066 0.000 0.893 75 V CB 1.710 33.544 31.823 0.019 0.000 0.999 75 V HN 0.642 nan 8.190 nan 0.000 0.426 76 I N 3.313 123.930 120.570 0.079 0.000 2.354 76 I HA 0.346 4.515 4.170 -0.002 0.000 0.286 76 I C -0.446 175.653 176.117 -0.029 0.000 1.007 76 I CA -0.221 61.124 61.300 0.074 0.000 1.167 76 I CB 1.277 39.352 38.000 0.124 0.000 1.320 76 I HN 0.523 nan 8.210 nan 0.000 0.458 77 C N 6.530 125.844 119.300 0.023 0.000 2.373 77 C HA 0.383 4.842 4.460 -0.002 0.000 0.354 77 C C 0.618 175.578 174.990 -0.049 0.000 1.249 77 C CA -0.703 58.303 59.018 -0.021 0.000 1.784 77 C CB -0.148 27.603 27.740 0.018 0.000 2.408 77 C HN 0.430 nan 8.230 nan 0.000 0.542 78 V N 3.927 123.764 119.914 -0.129 0.000 2.347 78 V HA 0.577 4.696 4.120 -0.002 0.000 0.280 78 V C -0.206 175.904 176.094 0.027 0.000 1.021 78 V CA 0.093 62.339 62.300 -0.091 0.000 0.847 78 V CB 1.278 32.888 31.823 -0.354 0.000 0.990 78 V HN 0.898 nan 8.190 nan 0.000 0.444 79 E N 3.560 123.806 120.200 0.077 0.000 2.321 79 E HA 0.355 4.703 4.350 -0.002 0.000 0.281 79 E C -0.332 176.302 176.600 0.057 0.000 0.910 79 E CA -0.520 55.922 56.400 0.070 0.000 0.770 79 E CB 2.200 31.923 29.700 0.039 0.000 1.225 79 E HN 0.178 nan 8.360 nan 0.000 0.417 80 V N 2.836 122.793 119.914 0.071 0.000 2.951 80 V HA 0.105 4.223 4.120 -0.002 0.000 0.255 80 V C -0.075 176.039 176.094 0.034 0.000 1.088 80 V CA 1.512 63.841 62.300 0.049 0.000 1.109 80 V CB 0.037 31.905 31.823 0.075 0.000 0.724 80 V HN 0.687 nan 8.190 nan 0.000 0.471 81 D N -0.033 120.392 120.400 0.042 0.000 2.373 81 D HA 0.182 4.820 4.640 -0.002 0.000 0.227 81 D C 1.078 177.398 176.300 0.034 0.000 1.091 81 D CA -0.272 53.753 54.000 0.041 0.000 0.840 81 D CB 1.767 42.591 40.800 0.041 0.000 1.060 81 D HN 0.077 nan 8.370 nan 0.000 0.502 82 K N 3.248 123.661 120.400 0.022 0.000 2.074 82 K HA -0.198 4.121 4.320 -0.002 0.000 0.209 82 K C 1.196 177.808 176.600 0.021 0.000 1.048 82 K CA 1.752 58.047 56.287 0.013 0.000 0.926 82 K CB -0.026 32.480 32.500 0.009 0.000 0.713 82 K HN 0.511 nan 8.250 nan 0.000 0.444 83 E N -0.711 119.510 120.200 0.034 0.000 2.204 83 E HA -0.145 4.204 4.350 -0.002 0.000 0.195 83 E C 1.785 178.408 176.600 0.038 0.000 0.990 83 E CA 0.995 57.417 56.400 0.037 0.000 0.821 83 E CB -0.130 29.600 29.700 0.051 0.000 0.750 83 E HN 0.493 nan 8.360 nan 0.000 0.477 84 A N 0.556 123.410 122.820 0.056 0.000 1.930 84 A HA -0.063 4.256 4.320 -0.002 0.000 0.215 84 A C 2.403 179.950 177.584 -0.062 0.000 1.176 84 A CA 0.567 52.617 52.037 0.022 0.000 0.632 84 A CB -0.279 18.810 19.000 0.148 0.000 0.819 84 A HN 0.104 nan 8.150 nan 0.000 0.445 85 V N 1.004 120.905 119.914 -0.021 0.000 2.490 85 V HA -0.251 3.868 4.120 -0.002 0.000 0.250 85 V C 2.030 178.110 176.094 -0.023 0.000 1.061 85 V CA 2.167 64.454 62.300 -0.022 0.000 1.064 85 V CB -0.815 31.012 31.823 0.006 0.000 0.670 85 V HN 0.504 nan 8.190 nan 0.000 0.461 86 D N 0.256 120.645 120.400 -0.018 0.000 2.123 86 D HA -0.143 4.496 4.640 -0.002 0.000 0.196 86 D C 2.178 178.453 176.300 -0.042 0.000 0.992 86 D CA 1.484 55.476 54.000 -0.014 0.000 0.833 86 D CB -0.236 40.560 40.800 -0.007 0.000 0.954 86 D HN 0.381 nan 8.370 nan 0.000 0.455 87 V N 1.945 121.809 119.914 -0.083 0.000 2.358 87 V HA -0.166 3.953 4.120 -0.002 0.000 0.246 87 V C 2.453 178.458 176.094 -0.148 0.000 1.047 87 V CA 0.774 62.996 62.300 -0.129 0.000 1.035 87 V CB -0.410 31.286 31.823 -0.211 0.000 0.658 87 V HN 0.214 nan 8.190 nan 0.000 0.452 88 L N 0.445 121.572 121.223 -0.161 0.000 1.990 88 L HA -0.179 4.160 4.340 -0.002 0.000 0.213 88 L C 2.454 179.221 176.870 -0.172 0.000 1.072 88 L CA 2.375 57.107 54.840 -0.180 0.000 0.755 88 L CB -0.947 41.020 42.059 -0.153 0.000 0.889 88 L HN 0.204 nan 8.230 nan 0.000 0.432 89 I N 0.227 120.753 120.570 -0.074 0.000 2.208 89 I HA -0.279 3.890 4.170 -0.002 0.000 0.245 89 I C 2.618 178.748 176.117 0.022 0.000 1.097 89 I CA 1.365 62.680 61.300 0.025 0.000 1.363 89 I CB -1.285 36.788 38.000 0.121 0.000 1.051 89 I HN 0.456 nan 8.210 nan 0.000 0.413 90 E N 0.880 121.073 120.200 -0.012 0.000 2.072 90 E HA -0.203 4.145 4.350 -0.002 0.000 0.191 90 E C 1.928 178.515 176.600 -0.023 0.000 0.985 90 E CA 0.879 57.275 56.400 -0.007 0.000 0.801 90 E CB 0.121 29.805 29.700 -0.026 0.000 0.750 90 E HN 0.413 nan 8.360 nan 0.000 0.452 91 N N 0.523 119.179 118.700 -0.075 0.000 2.166 91 N HA -0.126 4.613 4.740 -0.002 0.000 0.186 91 N C 1.469 177.012 175.510 0.054 0.000 1.019 91 N CA 0.864 53.862 53.050 -0.088 0.000 0.856 91 N CB -0.055 38.328 38.487 -0.173 0.000 0.993 91 N HN 0.253 nan 8.380 nan 0.000 0.426 92 L N 0.177 121.395 121.223 -0.007 0.000 2.653 92 L HA 0.201 4.540 4.340 -0.002 0.000 0.232 92 L C 1.974 178.965 176.870 0.202 0.000 1.169 92 L CA -0.201 54.678 54.840 0.066 0.000 0.951 92 L CB -0.480 41.221 42.059 -0.597 0.000 1.181 92 L HN 0.090 nan 8.230 nan 0.000 0.460 93 G N 1.505 110.400 108.800 0.158 0.000 2.503 93 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.221 93 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.221 93 G C 1.321 176.286 174.900 0.109 0.000 1.131 93 G CA 0.951 46.145 45.100 0.157 0.000 0.756 93 G HN 0.700 nan 8.290 nan 0.000 0.572 94 E N -0.644 119.560 120.200 0.007 0.000 2.511 94 E HA 0.072 4.420 4.350 -0.002 0.000 0.196 94 E C 0.641 176.983 176.600 -0.430 0.000 1.066 94 E CA 0.156 56.413 56.400 -0.238 0.000 0.871 94 E CB -0.191 29.281 29.700 -0.381 0.000 0.863 94 E HN 0.535 nan 8.360 nan 0.000 0.520 95 F N 1.630 121.658 119.950 0.131 0.000 2.791 95 F HA 0.290 4.816 4.527 -0.002 0.000 0.308 95 F C 0.219 176.165 175.800 0.243 0.000 1.138 95 F CA -0.886 57.202 58.000 0.146 0.000 1.294 95 F CB 0.511 39.581 39.000 0.117 0.000 0.975 95 F HN -0.307 nan 8.300 nan 0.000 0.512 96 K N 0.501 121.078 120.400 0.294 0.000 2.530 96 K HA 0.161 4.480 4.320 -0.002 0.000 0.280 96 K C 1.297 177.911 176.600 0.024 0.000 1.004 96 K CA 1.242 57.622 56.287 0.154 0.000 1.071 96 K CB 0.121 32.671 32.500 0.084 0.000 0.876 96 K HN 0.530 nan 8.250 nan 0.000 0.487 97 G N 2.710 111.413 108.800 -0.162 0.000 2.199 97 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.254 97 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.254 97 G C 0.646 175.502 174.900 -0.074 0.000 0.982 97 G CA 0.477 45.499 45.100 -0.130 0.000 0.632 97 G HN 0.644 nan 8.290 nan 0.000 0.529 98 K N -0.499 119.913 120.400 0.021 0.000 2.358 98 K HA 0.410 4.729 4.320 -0.002 0.000 0.197 98 K C 0.279 176.971 176.600 0.152 0.000 1.025 98 K CA 0.345 56.696 56.287 0.106 0.000 1.104 98 K CB 0.323 32.942 32.500 0.198 0.000 0.855 98 K HN 0.603 nan 8.250 nan 0.000 0.531 99 F N -0.716 119.265 119.950 0.051 0.000 2.588 99 F HA 0.590 5.116 4.527 -0.002 0.000 0.314 99 F C -1.005 174.823 175.800 0.046 0.000 1.069 99 F CA -1.268 56.753 58.000 0.035 0.000 0.931 99 F CB 1.290 40.308 39.000 0.030 0.000 1.260 99 F HN -0.423 nan 8.300 nan 0.000 0.465 100 K N 1.988 122.512 120.400 0.206 0.000 2.385 100 K HA 0.782 5.101 4.320 -0.002 0.000 0.248 100 K C -1.723 175.022 176.600 0.242 0.000 0.955 100 K CA -1.266 55.099 56.287 0.131 0.000 0.816 100 K CB 3.054 35.618 32.500 0.108 0.000 1.250 100 K HN 0.564 nan 8.250 nan 0.000 0.434 101 V N 2.395 122.429 119.914 0.200 0.000 2.487 101 V HA 0.379 4.498 4.120 -0.002 0.000 0.298 101 V C -1.227 174.976 176.094 0.181 0.000 1.028 101 V CA -0.840 61.571 62.300 0.186 0.000 0.860 101 V CB 1.234 33.161 31.823 0.174 0.000 0.991 101 V HN 0.659 nan 8.190 nan 0.000 0.427 102 F N 6.199 126.159 119.950 0.018 0.000 2.382 102 F HA 0.632 5.158 4.527 -0.002 0.000 0.361 102 F C -0.203 175.602 175.800 0.008 0.000 1.109 102 F CA -0.642 57.378 58.000 0.034 0.000 1.031 102 F CB 0.803 39.835 39.000 0.053 0.000 1.234 102 F HN 0.379 nan 8.300 nan 0.000 0.445 103 I N 6.842 127.145 120.570 -0.444 0.000 2.291 103 I HA 0.635 4.804 4.170 -0.002 0.000 0.292 103 I C 0.491 176.277 176.117 -0.552 0.000 1.064 103 I CA -0.122 60.981 61.300 -0.329 0.000 1.269 103 I CB 0.171 38.058 38.000 -0.189 0.000 1.418 103 I HN 0.800 nan 8.210 nan 0.000 0.485 104 G N 4.211 112.825 108.800 -0.310 0.000 2.322 104 G HA2 0.082 4.040 3.960 -0.002 0.000 0.295 104 G HA3 0.082 4.040 3.960 -0.002 0.000 0.295 104 G C -1.918 173.065 174.900 0.140 0.000 1.369 104 G CA -0.877 44.132 45.100 -0.151 0.000 0.821 104 G HN 0.483 nan 8.290 nan 0.000 0.536 105 D N -1.006 119.489 120.400 0.159 0.000 2.399 105 D HA 0.270 4.909 4.640 -0.002 0.000 0.241 105 D C 1.613 177.984 176.300 0.120 0.000 1.133 105 D CA 0.416 54.479 54.000 0.106 0.000 0.890 105 D CB 1.806 42.645 40.800 0.064 0.000 1.201 105 D HN 0.482 nan 8.370 nan 0.000 0.432 106 V N 3.018 122.868 119.914 -0.107 0.000 2.380 106 V HA -0.248 3.871 4.120 -0.002 0.000 0.251 106 V C 1.923 177.925 176.094 -0.153 0.000 1.063 106 V CA 2.731 64.875 62.300 -0.261 0.000 1.055 106 V CB -0.649 30.624 31.823 -0.917 0.000 0.657 106 V HN 0.772 nan 8.190 nan 0.000 0.455 107 S N -0.919 114.705 115.700 -0.128 0.000 2.474 107 S HA -0.141 4.328 4.470 -0.002 0.000 0.235 107 S C 1.611 176.203 174.600 -0.013 0.000 0.997 107 S CA 1.398 59.556 58.200 -0.071 0.000 0.949 107 S CB -0.461 62.710 63.200 -0.047 0.000 0.766 107 S HN 0.821 nan 8.310 nan 0.000 0.517 108 E N -0.003 120.236 120.200 0.064 0.000 2.442 108 E HA 0.204 4.553 4.350 -0.002 0.000 0.195 108 E C -0.021 176.566 176.600 -0.023 0.000 1.030 108 E CA -0.241 56.228 56.400 0.114 0.000 0.869 108 E CB 0.044 29.913 29.700 0.282 0.000 0.857 108 E HN 0.690 nan 8.360 nan 0.000 0.505 109 F N 2.833 122.522 119.950 -0.435 0.000 2.456 109 F HA 0.093 4.619 4.527 -0.002 0.000 0.358 109 F C 0.074 175.631 175.800 -0.405 0.000 1.095 109 F CA -0.187 57.302 58.000 -0.851 0.000 1.216 109 F CB 0.446 38.891 39.000 -0.925 0.000 1.125 109 F HN -0.111 nan 8.300 nan 0.000 0.549 110 N N 2.347 120.440 118.700 -1.012 0.000 2.639 110 N HA 0.214 4.953 4.740 -0.002 0.000 0.265 110 N C -1.898 173.196 175.510 -0.694 0.000 1.689 110 N CA -0.622 52.008 53.050 -0.700 0.000 0.813 110 N CB 0.730 39.017 38.487 -0.333 0.000 1.353 110 N HN 0.255 nan 8.380 nan 0.000 0.510 111 S N 0.530 115.594 115.700 -1.061 0.000 2.454 111 S HA 0.391 4.860 4.470 -0.002 0.000 0.306 111 S C -0.226 174.176 174.600 -0.329 0.000 1.100 111 S CA -0.762 57.097 58.200 -0.568 0.000 1.087 111 S CB 1.645 64.559 63.200 -0.477 0.000 1.019 111 S HN 0.478 nan 8.310 nan 0.000 0.480 112 R N 2.208 122.615 120.500 -0.154 0.000 2.389 112 R HA 0.476 4.815 4.340 -0.002 0.000 0.295 112 R C -0.198 176.109 176.300 0.012 0.000 1.075 112 R CA -0.231 55.837 56.100 -0.052 0.000 1.005 112 R CB 0.203 30.485 30.300 -0.030 0.000 0.987 112 R HN 0.550 nan 8.270 nan 0.000 0.452 113 V N 0.190 120.141 119.914 0.063 0.000 3.155 113 V HA 0.435 4.554 4.120 -0.002 0.000 0.313 113 V C -0.052 176.099 176.094 0.094 0.000 1.162 113 V CA -0.663 61.693 62.300 0.093 0.000 1.048 113 V CB 2.231 34.139 31.823 0.141 0.000 1.092 113 V HN 0.720 nan 8.190 nan 0.000 0.447 114 D N 0.094 120.550 120.400 0.094 0.000 2.162 114 D HA 0.258 4.896 4.640 -0.002 0.000 0.205 114 D C 0.108 176.487 176.300 0.132 0.000 0.964 114 D CA 1.717 55.775 54.000 0.097 0.000 0.847 114 D CB 0.419 41.265 40.800 0.077 0.000 0.988 114 D HN 0.462 nan 8.370 nan 0.000 0.480 115 I N -0.132 120.524 120.570 0.143 0.000 2.769 115 I HA 0.179 4.348 4.170 -0.002 0.000 0.298 115 I C -0.808 175.420 176.117 0.185 0.000 1.128 115 I CA -0.859 60.556 61.300 0.192 0.000 1.031 115 I CB 2.932 41.056 38.000 0.207 0.000 1.235 115 I HN -0.384 nan 8.210 nan 0.000 0.423 116 V N 5.759 125.808 119.914 0.225 0.000 2.495 116 V HA 0.626 4.745 4.120 -0.002 0.000 0.298 116 V C -0.079 176.163 176.094 0.247 0.000 1.031 116 V CA -0.523 61.889 62.300 0.187 0.000 0.871 116 V CB 1.648 33.556 31.823 0.141 0.000 0.988 116 V HN 0.636 nan 8.190 nan 0.000 0.432 120 P HA 0.338 nan 4.420 nan 0.000 0.274 120 P C -2.838 174.013 177.300 -0.748 0.000 1.246 120 P CA -0.852 61.755 63.100 -0.820 0.000 0.795 120 P CB 0.264 31.486 31.700 -0.798 0.000 1.006 121 P HA 0.036 nan 4.420 nan 0.000 0.268 121 P C 0.365 177.502 177.300 -0.271 0.000 1.205 121 P CA 0.045 62.837 63.100 -0.515 0.000 0.771 121 P CB 0.262 31.773 31.700 -0.315 0.000 0.858 122 F N 0.959 120.902 119.950 -0.012 0.000 2.558 122 F HA 0.173 4.699 4.527 -0.001 0.000 0.298 122 F C 2.062 177.892 175.800 0.050 0.000 1.119 122 F CA 0.897 58.929 58.000 0.054 0.000 1.451 122 F CB -1.206 37.840 39.000 0.078 0.000 1.091 122 F HN 0.616 nan 8.300 nan 0.000 0.563 123 G N -0.213 108.684 108.800 0.162 0.000 2.140 123 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.211 123 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.211 123 G C 1.070 176.030 174.900 0.100 0.000 1.013 123 G CA 0.552 45.720 45.100 0.114 0.000 0.705 123 G HN 0.440 nan 8.290 nan 0.000 0.508 124 S N -1.392 114.379 115.700 0.120 0.000 2.486 124 S HA 0.127 4.596 4.470 -0.002 0.000 0.220 124 S C 1.785 176.425 174.600 0.066 0.000 1.011 124 S CA 1.091 59.347 58.200 0.094 0.000 0.921 124 S CB 0.182 63.458 63.200 0.126 0.000 0.785 124 S HN 0.337 nan 8.310 nan 0.000 0.517 125 Q N 0.836 120.676 119.800 0.066 0.000 2.297 125 Q HA 0.262 4.601 4.340 -0.002 0.000 0.203 125 Q C -0.089 175.953 176.000 0.070 0.000 0.931 125 Q CA 0.663 56.509 55.803 0.072 0.000 0.885 125 Q CB 0.299 29.086 28.738 0.081 0.000 0.991 125 Q HN 0.464 nan 8.270 nan 0.000 0.498 126 R N 0.695 121.230 120.500 0.060 0.000 2.533 126 R HA 0.334 4.673 4.340 -0.002 0.000 0.288 126 R C -0.674 175.634 176.300 0.014 0.000 1.039 126 R CA -1.024 55.102 56.100 0.045 0.000 0.909 126 R CB 0.861 31.207 30.300 0.078 0.000 1.195 126 R HN -0.241 nan 8.270 nan 0.000 0.438 127 K N 2.551 122.920 120.400 -0.052 0.000 2.477 127 K HA -0.085 4.234 4.320 -0.002 0.000 0.275 127 K C 0.036 176.575 176.600 -0.101 0.000 1.054 127 K CA 0.962 57.141 56.287 -0.180 0.000 1.135 127 K CB -0.240 32.070 32.500 -0.316 0.000 0.854 127 K HN 0.553 nan 8.250 nan 0.000 0.484 128 H N 0.367 119.415 119.070 -0.036 0.000 2.861 128 H HA -0.228 4.327 4.556 -0.002 0.000 0.289 128 H C 1.039 176.372 175.328 0.009 0.000 1.176 128 H CA 0.854 56.866 56.048 -0.059 0.000 1.146 128 H CB -1.935 27.791 29.762 -0.059 0.000 1.330 128 H HN 0.606 nan 8.280 nan 0.000 0.379 129 A N 0.504 123.412 122.820 0.146 0.000 2.070 129 A HA -0.177 4.141 4.320 -0.002 0.000 0.220 129 A C 2.189 179.901 177.584 0.213 0.000 1.159 129 A CA 1.645 53.779 52.037 0.160 0.000 0.656 129 A CB -0.078 18.991 19.000 0.115 0.000 0.800 129 A HN 0.576 nan 8.150 nan 0.000 0.453 130 D N -0.485 120.006 120.400 0.152 0.000 2.289 130 D HA -0.103 4.535 4.640 -0.002 0.000 0.207 130 D C 1.780 178.172 176.300 0.154 0.000 0.966 130 D CA 0.639 54.738 54.000 0.165 0.000 0.868 130 D CB -0.517 40.395 40.800 0.187 0.000 0.943 130 D HN 0.447 nan 8.370 nan 0.000 0.514 131 R N 0.692 121.218 120.500 0.043 0.000 2.081 131 R HA -0.033 4.306 4.340 -0.002 0.000 0.235 131 R C -0.430 175.879 176.300 0.014 0.000 1.131 131 R CA 1.472 57.517 56.100 -0.091 0.000 0.960 131 R CB -1.235 29.000 30.300 -0.108 0.000 0.856 131 R HN 0.312 nan 8.270 nan 0.000 0.436 132 P HA -0.136 nan 4.420 nan 0.000 0.218 132 P C 0.612 177.839 177.300 -0.121 0.000 1.148 132 P CA 1.260 64.348 63.100 -0.019 0.000 0.822 132 P CB 0.034 31.705 31.700 -0.048 0.000 0.784 133 F N -1.216 118.687 119.950 -0.077 0.000 2.128 133 F HA -0.063 4.462 4.527 -0.002 0.000 0.295 133 F C 2.262 177.914 175.800 -0.246 0.000 1.100 133 F CA 1.128 59.059 58.000 -0.114 0.000 1.260 133 F CB -1.285 37.668 39.000 -0.078 0.000 1.009 133 F HN -0.221 nan 8.300 nan 0.000 0.476 134 L N -0.618 120.524 121.223 -0.135 0.000 2.046 134 L HA -0.226 4.113 4.340 -0.002 0.000 0.208 134 L C 2.435 178.880 176.870 -0.708 0.000 1.077 134 L CA 1.049 55.531 54.840 -0.597 0.000 0.747 134 L CB -0.734 41.030 42.059 -0.492 0.000 0.896 134 L HN 0.165 nan 8.230 nan 0.000 0.432 135 L N -0.149 120.938 121.223 -0.227 0.000 2.012 135 L HA -0.264 4.075 4.340 -0.002 0.000 0.210 135 L C 2.764 179.518 176.870 -0.194 0.000 1.073 135 L CA 1.346 56.086 54.840 -0.168 0.000 0.748 135 L CB -0.343 41.697 42.059 -0.032 0.000 0.891 135 L HN 0.219 nan 8.230 nan 0.000 0.431 136 K N 0.330 120.623 120.400 -0.178 0.000 2.026 136 K HA -0.143 4.176 4.320 -0.002 0.000 0.208 136 K C 1.959 178.479 176.600 -0.133 0.000 1.048 136 K CA 1.705 57.914 56.287 -0.129 0.000 0.929 136 K CB -0.468 31.956 32.500 -0.126 0.000 0.713 136 K HN 0.255 nan 8.250 nan 0.000 0.439 137 A N 0.065 122.741 122.820 -0.241 0.000 1.883 137 A HA -0.124 4.194 4.320 -0.002 0.000 0.217 137 A C 2.269 179.712 177.584 -0.235 0.000 1.186 137 A CA 1.748 53.640 52.037 -0.242 0.000 0.624 137 A CB -1.057 17.714 19.000 -0.381 0.000 0.822 137 A HN 0.430 nan 8.150 nan 0.000 0.444 138 F N -0.492 119.224 119.950 -0.389 0.000 2.216 138 F HA -0.152 4.374 4.527 -0.001 0.000 0.300 138 F C 2.539 178.253 175.800 -0.144 0.000 1.085 138 F CA 1.123 58.752 58.000 -0.618 0.000 1.326 138 F CB -0.022 38.540 39.000 -0.731 0.000 1.027 138 F HN 0.361 nan 8.300 nan 0.000 0.497 139 E N 1.331 121.570 120.200 0.065 0.000 2.072 139 E HA -0.192 4.157 4.350 -0.002 0.000 0.190 139 E C 2.029 178.665 176.600 0.060 0.000 0.982 139 E CA 1.471 57.909 56.400 0.063 0.000 0.803 139 E CB -0.077 29.621 29.700 -0.004 0.000 0.755 139 E HN 0.603 nan 8.360 nan 0.000 0.453 140 I N -2.319 118.276 120.570 0.041 0.000 3.728 140 I HA 0.212 4.381 4.170 -0.002 0.000 0.307 140 I C 0.740 176.915 176.117 0.097 0.000 1.276 140 I CA -0.284 61.039 61.300 0.038 0.000 1.285 140 I CB 0.777 38.785 38.000 0.014 0.000 1.038 140 I HN -0.149 nan 8.210 nan 0.000 0.445 141 S N -0.077 115.719 115.700 0.160 0.000 2.651 141 S HA 0.389 4.857 4.470 -0.002 0.000 0.279 141 S C -0.412 174.400 174.600 0.353 0.000 1.148 141 S CA -0.537 57.788 58.200 0.208 0.000 0.837 141 S CB 1.842 65.159 63.200 0.195 0.000 1.138 141 S HN 0.192 nan 8.310 nan 0.000 0.478 142 D N 0.477 121.060 120.400 0.305 0.000 2.389 142 D HA 0.270 4.909 4.640 -0.002 0.000 0.206 142 D C -0.410 176.124 176.300 0.389 0.000 1.055 142 D CA 0.688 54.877 54.000 0.315 0.000 0.856 142 D CB 0.795 41.662 40.800 0.112 0.000 0.957 142 D HN 0.224 nan 8.370 nan 0.000 0.509 143 V N 1.395 121.517 119.914 0.346 0.000 2.525 143 V HA 0.390 4.509 4.120 -0.002 0.000 0.299 143 V C -0.335 175.928 176.094 0.283 0.000 1.034 143 V CA -0.767 61.706 62.300 0.289 0.000 0.863 143 V CB 2.582 34.523 31.823 0.196 0.000 0.999 143 V HN -0.292 nan 8.190 nan 0.000 0.423 144 V N 5.172 125.256 119.914 0.284 0.000 2.588 144 V HA 0.549 4.668 4.120 -0.002 0.000 0.304 144 V C -1.363 174.862 176.094 0.217 0.000 1.042 144 V CA -0.798 61.680 62.300 0.296 0.000 0.877 144 V CB 2.081 34.091 31.823 0.311 0.000 0.996 144 V HN 0.763 nan 8.190 nan 0.000 0.425 145 Y N 2.322 122.804 120.300 0.303 0.000 2.328 145 Y HA 0.706 5.255 4.550 -0.002 0.000 0.336 145 Y C 0.413 176.471 175.900 0.263 0.000 0.960 145 Y CA -0.085 58.169 58.100 0.257 0.000 1.134 145 Y CB 2.219 40.772 38.460 0.155 0.000 1.166 145 Y HN 0.635 nan 8.280 nan 0.000 0.464 146 S N 3.430 119.403 115.700 0.454 0.000 2.651 146 S HA 0.771 5.240 4.470 -0.002 0.000 0.279 146 S C -1.444 173.340 174.600 0.306 0.000 1.148 146 S CA -0.564 57.846 58.200 0.350 0.000 0.837 146 S CB 0.972 64.453 63.200 0.468 0.000 1.138 146 S HN 0.521 nan 8.310 nan 0.000 0.478 147 I N 2.777 123.381 120.570 0.055 0.000 2.509 147 I HA 0.556 4.725 4.170 -0.002 0.000 0.293 147 I C -0.656 175.385 176.117 -0.126 0.000 1.020 147 I CA -0.635 60.736 61.300 0.120 0.000 1.088 147 I CB 1.808 39.923 38.000 0.192 0.000 1.267 147 I HN 0.620 nan 8.210 nan 0.000 0.430 148 H N 4.468 123.765 119.070 0.377 0.000 3.008 148 H HA 0.353 4.908 4.556 -0.002 0.000 0.354 148 H C -1.121 174.089 175.328 -0.197 0.000 1.252 148 H CA -0.887 55.260 56.048 0.166 0.000 1.117 148 H CB 2.180 32.126 29.762 0.307 0.000 1.857 148 H HN 0.224 nan 8.280 nan 0.000 0.547 149 L N 1.436 122.435 121.223 -0.373 0.000 2.513 149 L HA 0.075 4.414 4.340 -0.002 0.000 0.272 149 L C 0.947 177.780 176.870 -0.062 0.000 1.187 149 L CA 0.183 54.810 54.840 -0.354 0.000 0.895 149 L CB -0.001 41.862 42.059 -0.325 0.000 1.147 149 L HN 0.749 nan 8.230 nan 0.000 0.483 150 A N 5.364 128.146 122.820 -0.062 0.000 3.051 150 A HA 0.237 4.556 4.320 -0.002 0.000 0.257 150 A C 0.526 178.111 177.584 0.002 0.000 1.785 150 A CA -0.151 51.882 52.037 -0.006 0.000 1.420 150 A CB -0.846 18.138 19.000 -0.027 0.000 1.063 150 A HN 0.677 nan 8.150 nan 0.000 0.630 151 K N 0.607 121.022 120.400 0.026 0.000 2.318 151 K HA 0.461 4.780 4.320 -0.002 0.000 0.249 151 K C -2.096 174.539 176.600 0.057 0.000 0.942 151 K CA -2.206 54.098 56.287 0.028 0.000 0.808 151 K CB 2.214 34.723 32.500 0.015 0.000 1.189 151 K HN -0.013 nan 8.250 nan 0.000 0.428 152 P HA -0.240 nan 4.420 nan 0.000 0.215 152 P C 0.101 177.449 177.300 0.080 0.000 1.163 152 P CA 1.507 64.642 63.100 0.059 0.000 0.894 152 P CB 0.307 32.032 31.700 0.042 0.000 0.791 153 E N -0.659 119.586 120.200 0.074 0.000 2.051 153 E HA -0.121 4.228 4.350 -0.002 0.000 0.192 153 E C 2.035 178.715 176.600 0.134 0.000 0.991 153 E CA 1.008 57.462 56.400 0.091 0.000 0.799 153 E CB -1.524 28.214 29.700 0.064 0.000 0.748 153 E HN 0.045 nan 8.360 nan 0.000 0.449 154 V N 1.217 121.204 119.914 0.122 0.000 2.295 154 V HA -0.271 3.848 4.120 -0.002 0.000 0.246 154 V C 2.242 178.467 176.094 0.219 0.000 1.049 154 V CA 2.093 64.493 62.300 0.168 0.000 1.024 154 V CB -0.551 31.348 31.823 0.127 0.000 0.648 154 V HN 0.186 nan 8.190 nan 0.000 0.447 155 R N -0.163 120.455 120.500 0.198 0.000 2.083 155 R HA -0.209 4.130 4.340 -0.002 0.000 0.237 155 R C 2.543 178.955 176.300 0.187 0.000 1.137 155 R CA 1.946 58.185 56.100 0.232 0.000 0.951 155 R CB -0.505 29.904 30.300 0.183 0.000 0.851 155 R HN 0.467 nan 8.270 nan 0.000 0.434 156 R N 0.465 121.061 120.500 0.161 0.000 2.083 156 R HA -0.189 4.150 4.340 -0.002 0.000 0.237 156 R C 2.151 178.552 176.300 0.168 0.000 1.137 156 R CA 1.795 57.980 56.100 0.142 0.000 0.951 156 R CB -0.406 29.972 30.300 0.129 0.000 0.851 156 R HN 0.235 nan 8.270 nan 0.000 0.434 157 F N 1.282 121.275 119.950 0.072 0.000 2.075 157 F HA -0.196 4.330 4.527 -0.002 0.000 0.297 157 F C 2.020 177.879 175.800 0.098 0.000 1.113 157 F CA 1.346 59.391 58.000 0.074 0.000 1.218 157 F CB -0.162 38.848 39.000 0.017 0.000 0.984 157 F HN -0.042 nan 8.300 nan 0.000 0.472 158 I N 0.741 121.245 120.570 -0.110 0.000 2.194 158 I HA -0.286 3.882 4.170 -0.002 0.000 0.246 158 I C 2.341 178.426 176.117 -0.053 0.000 1.093 158 I CA 1.686 62.841 61.300 -0.242 0.000 1.355 158 I CB -1.411 36.423 38.000 -0.277 0.000 1.046 158 I HN 0.280 nan 8.210 nan 0.000 0.413 159 E N 1.050 121.282 120.200 0.054 0.000 2.077 159 E HA -0.180 4.169 4.350 -0.002 0.000 0.193 159 E C 2.226 178.889 176.600 0.105 0.000 0.989 159 E CA 1.366 57.841 56.400 0.124 0.000 0.800 159 E CB 0.012 29.776 29.700 0.107 0.000 0.746 159 E HN 0.324 nan 8.360 nan 0.000 0.452 160 K N -0.944 119.484 120.400 0.045 0.000 2.062 160 K HA -0.084 4.235 4.320 -0.002 0.000 0.205 160 K C 2.069 178.699 176.600 0.050 0.000 1.051 160 K CA 1.043 57.373 56.287 0.072 0.000 0.941 160 K CB -0.273 32.269 32.500 0.070 0.000 0.719 160 K HN 0.127 nan 8.250 nan 0.000 0.440 161 F N 1.958 121.718 119.950 -0.316 0.000 2.102 161 F HA -0.273 4.253 4.527 -0.002 0.000 0.298 161 F C 2.559 178.337 175.800 -0.037 0.000 1.105 161 F CA 1.909 59.732 58.000 -0.295 0.000 1.239 161 F CB -0.272 38.220 39.000 -0.846 0.000 0.991 161 F HN 0.032 nan 8.300 nan 0.000 0.474 162 S N 0.444 116.212 115.700 0.114 0.000 2.382 162 S HA -0.291 4.177 4.470 -0.002 0.000 0.228 162 S C 2.159 176.717 174.600 -0.070 0.000 1.027 162 S CA 1.088 59.217 58.200 -0.117 0.000 0.991 162 S CB -1.692 61.533 63.200 0.042 0.000 0.823 162 S HN 0.729 nan 8.310 nan 0.000 0.469 163 W N 2.530 123.762 121.300 -0.113 0.000 2.355 163 W HA -0.118 4.542 4.660 -0.000 0.000 0.309 163 W C 1.826 178.235 176.519 -0.184 0.000 1.206 163 W CA 1.624 58.903 57.345 -0.110 0.000 1.284 163 W CB -0.189 29.229 29.460 -0.070 0.000 1.145 163 W HN 0.471 nan 8.180 nan 0.000 0.502 164 E N -1.216 118.830 120.200 -0.257 0.000 2.331 164 E HA -0.220 4.129 4.350 -0.002 0.000 0.199 164 E C 1.177 177.351 176.600 -0.710 0.000 1.008 164 E CA 0.801 56.902 56.400 -0.499 0.000 0.843 164 E CB -0.317 29.090 29.700 -0.488 0.000 0.761 164 E HN 0.379 nan 8.360 nan 0.000 0.507 165 H N -0.787 118.015 119.070 -0.446 0.000 2.505 165 H HA 0.189 4.744 4.556 -0.002 0.000 0.286 165 H C 0.977 176.151 175.328 -0.256 0.000 1.072 165 H CA 0.556 56.382 56.048 -0.370 0.000 1.141 165 H CB 0.944 30.455 29.762 -0.418 0.000 1.550 165 H HN 0.274 nan 8.280 nan 0.000 0.547 166 G N 1.002 109.587 108.800 -0.358 0.000 2.160 166 G HA2 -0.273 3.685 3.960 -0.002 0.000 0.251 166 G HA3 -0.273 3.685 3.960 -0.002 0.000 0.251 166 G C -0.376 174.272 174.900 -0.420 0.000 1.008 166 G CA -0.017 44.825 45.100 -0.431 0.000 0.724 166 G HN 0.208 nan 8.290 nan 0.000 0.514 167 F N -0.749 118.964 119.950 -0.396 0.000 2.546 167 F HA 0.709 5.234 4.527 -0.002 0.000 0.320 167 F C 0.453 176.314 175.800 0.101 0.000 1.076 167 F CA -0.901 56.967 58.000 -0.220 0.000 0.928 167 F CB 2.357 41.022 39.000 -0.559 0.000 1.189 167 F HN 0.317 nan 8.300 nan 0.000 0.465 168 V N 0.153 120.278 119.914 0.352 0.000 2.680 168 V HA 0.677 4.796 4.120 -0.002 0.000 0.309 168 V C -0.702 175.602 176.094 0.351 0.000 1.052 168 V CA -1.119 61.404 62.300 0.372 0.000 0.908 168 V CB 1.307 33.298 31.823 0.279 0.000 1.001 168 V HN 0.460 nan 8.190 nan 0.000 0.431 169 V N 3.892 123.976 119.914 0.283 0.000 2.470 169 V HA 0.242 4.361 4.120 -0.002 0.000 0.276 169 V C 1.591 177.734 176.094 0.083 0.000 1.040 169 V CA 0.922 63.312 62.300 0.149 0.000 1.008 169 V CB 0.877 32.794 31.823 0.157 0.000 0.990 169 V HN 1.213 nan 8.190 nan 0.000 0.477 170 T N 1.071 115.671 114.554 0.076 0.000 3.023 170 T HA 0.189 4.538 4.350 -0.002 0.000 0.249 170 T C 0.427 175.018 174.700 -0.183 0.000 1.050 170 T CA 0.308 62.414 62.100 0.011 0.000 1.088 170 T CB 0.096 69.054 68.868 0.150 0.000 0.946 170 T HN 0.663 nan 8.240 nan 0.000 0.480 171 H N 0.036 119.087 119.070 -0.031 0.000 2.930 171 H HA 0.771 5.327 4.556 -0.001 0.000 0.371 171 H C -0.882 174.389 175.328 -0.095 0.000 1.169 171 H CA -0.893 55.135 56.048 -0.033 0.000 1.157 171 H CB 1.678 31.448 29.762 0.013 0.000 1.789 171 H HN 0.111 nan 8.280 nan 0.000 0.547 172 R N 2.886 123.381 120.500 -0.008 0.000 2.549 172 R HA 0.365 4.704 4.340 -0.002 0.000 0.291 172 R C -1.858 174.371 176.300 -0.119 0.000 1.164 172 R CA -0.457 55.519 56.100 -0.207 0.000 0.973 172 R CB 0.855 30.941 30.300 -0.356 0.000 1.210 172 R HN 0.576 nan 8.270 nan 0.000 0.422 173 L N 3.450 124.621 121.223 -0.087 0.000 2.317 173 L HA 0.538 4.877 4.340 -0.002 0.000 0.281 173 L C -0.180 176.655 176.870 -0.059 0.000 1.024 173 L CA -0.912 53.910 54.840 -0.031 0.000 0.810 173 L CB 2.117 44.194 42.059 0.031 0.000 1.240 173 L HN 0.564 nan 8.230 nan 0.000 0.427 174 T N 1.220 115.748 114.554 -0.043 0.000 2.779 174 T HA 0.633 4.982 4.350 -0.002 0.000 0.280 174 T C -0.011 174.680 174.700 -0.015 0.000 0.987 174 T CA -0.537 61.539 62.100 -0.040 0.000 0.966 174 T CB 1.629 70.470 68.868 -0.046 0.000 0.933 174 T HN 0.746 nan 8.240 nan 0.000 0.442 175 T N 0.547 115.096 114.554 -0.008 0.000 2.864 175 T HA 0.598 4.947 4.350 -0.002 0.000 0.299 175 T C -1.195 173.504 174.700 -0.001 0.000 1.166 175 T CA -1.341 60.760 62.100 0.001 0.000 1.007 175 T CB 1.658 70.534 68.868 0.014 0.000 1.219 175 T HN 0.402 nan 8.240 nan 0.000 0.506 176 K N 1.564 121.963 120.400 -0.003 0.000 2.185 176 K HA 0.717 5.036 4.320 -0.002 0.000 0.269 176 K C -0.187 176.413 176.600 -0.000 0.000 0.987 176 K CA -0.812 55.470 56.287 -0.007 0.000 0.865 176 K CB 1.464 33.957 32.500 -0.012 0.000 1.090 176 K HN 0.737 nan 8.250 nan 0.000 0.450 177 I N -1.611 118.958 120.570 -0.000 0.000 2.910 177 I HA 0.477 4.646 4.170 -0.002 0.000 0.310 177 I C -0.859 175.247 176.117 -0.019 0.000 1.043 177 I CA -0.980 60.322 61.300 0.004 0.000 1.053 177 I CB 2.011 40.028 38.000 0.030 0.000 1.242 177 I HN 0.492 nan 8.210 nan 0.000 0.452 178 E N 4.021 124.209 120.200 -0.021 0.000 2.216 178 E HA 0.514 4.863 4.350 -0.002 0.000 0.260 178 E C -1.273 175.299 176.600 -0.047 0.000 0.880 178 E CA -0.496 55.883 56.400 -0.035 0.000 0.765 178 E CB 2.685 32.371 29.700 -0.023 0.000 1.174 178 E HN 0.500 nan 8.360 nan 0.000 0.417 179 I N 4.813 125.329 120.570 -0.089 0.000 2.306 179 I HA 0.263 4.432 4.170 -0.002 0.000 0.288 179 I C -2.183 173.897 176.117 -0.061 0.000 1.036 179 I CA -2.136 59.098 61.300 -0.110 0.000 1.221 179 I CB 0.701 38.531 38.000 -0.285 0.000 1.385 179 I HN 0.171 nan 8.210 nan 0.000 0.472 187 R N 1.823 122.350 120.500 0.044 0.000 2.754 187 R HA 0.506 4.845 4.340 -0.002 0.000 0.255 187 R C -0.805 175.476 176.300 -0.030 0.000 1.723 187 R CA -0.466 55.599 56.100 -0.059 0.000 1.596 187 R CB 0.075 30.262 30.300 -0.190 0.000 1.424 187 R HN 0.247 nan 8.270 nan 0.000 0.662 188 K N 0.099 120.495 120.400 -0.007 0.000 2.430 188 K HA 0.471 4.790 4.320 -0.002 0.000 0.268 188 K C -0.688 175.907 176.600 -0.009 0.000 1.043 188 K CA -1.223 55.059 56.287 -0.009 0.000 0.899 188 K CB 1.885 34.386 32.500 0.001 0.000 1.472 188 K HN 0.105 nan 8.250 nan 0.000 0.451 189 K N 1.231 121.625 120.400 -0.011 0.000 2.602 189 K HA -0.150 4.169 4.320 -0.002 0.000 0.272 189 K C -0.649 175.941 176.600 -0.016 0.000 0.993 189 K CA 0.675 56.953 56.287 -0.014 0.000 1.067 189 K CB 0.114 32.606 32.500 -0.012 0.000 0.805 189 K HN 0.367 nan 8.250 nan 0.000 0.480 190 L N 2.479 123.690 121.223 -0.020 0.000 2.344 190 L HA 0.286 4.625 4.340 -0.002 0.000 0.272 190 L C 0.336 177.187 176.870 -0.033 0.000 1.035 190 L CA -0.481 54.343 54.840 -0.027 0.000 0.807 190 L CB 1.425 43.469 42.059 -0.026 0.000 1.237 190 L HN 0.659 nan 8.230 nan 0.000 0.442 191 E N 2.130 122.302 120.200 -0.047 0.000 2.055 191 E HA 0.260 4.609 4.350 -0.002 0.000 0.274 191 E C -0.949 175.618 176.600 -0.056 0.000 0.949 191 E CA -0.801 55.567 56.400 -0.052 0.000 0.775 191 E CB 0.696 30.353 29.700 -0.072 0.000 1.097 191 E HN 0.352 nan 8.360 nan 0.000 0.404 192 R N 4.405 124.881 120.500 -0.041 0.000 2.204 192 R HA 0.366 4.705 4.340 -0.002 0.000 0.341 192 R C -0.300 175.978 176.300 -0.036 0.000 1.035 192 R CA -0.118 55.961 56.100 -0.036 0.000 0.887 192 R CB 0.190 30.474 30.300 -0.026 0.000 1.114 192 R HN 0.487 nan 8.270 nan 0.000 0.473 193 I N -2.271 118.274 120.570 -0.041 0.000 2.957 193 I HA 0.645 4.814 4.170 -0.002 0.000 0.310 193 I C -0.476 175.617 176.117 -0.041 0.000 1.063 193 I CA -0.902 60.371 61.300 -0.044 0.000 1.033 193 I CB 2.632 40.599 38.000 -0.055 0.000 1.230 193 I HN 0.189 nan 8.210 nan 0.000 0.447 194 T N 3.779 118.302 114.554 -0.051 0.000 2.758 194 T HA 0.586 4.935 4.350 -0.002 0.000 0.285 194 T C -0.131 174.529 174.700 -0.067 0.000 0.981 194 T CA -0.536 61.538 62.100 -0.043 0.000 0.965 194 T CB 1.378 70.225 68.868 -0.035 0.000 0.927 194 T HN 0.616 nan 8.240 nan 0.000 0.448 195 V N 0.134 120.022 119.914 -0.045 0.000 3.046 195 V HA 0.759 4.878 4.120 -0.002 0.000 0.316 195 V C -0.985 175.100 176.094 -0.015 0.000 1.104 195 V CA -1.108 61.163 62.300 -0.048 0.000 1.006 195 V CB 2.285 34.110 31.823 0.002 0.000 1.058 195 V HN 0.611 nan 8.190 nan 0.000 0.440 196 D N 1.797 122.200 120.400 0.006 0.000 2.256 196 D HA 0.594 5.233 4.640 -0.002 0.000 0.246 196 D C -0.639 175.655 176.300 -0.009 0.000 1.042 196 D CA -0.034 53.910 54.000 -0.093 0.000 0.841 196 D CB 2.452 43.082 40.800 -0.283 0.000 1.223 196 D HN 0.590 nan 8.370 nan 0.000 0.470 197 I N 2.716 123.253 120.570 -0.055 0.000 2.330 197 I HA 0.207 4.376 4.170 -0.002 0.000 0.289 197 I C -0.581 175.538 176.117 0.004 0.000 1.001 197 I CA -0.662 60.687 61.300 0.082 0.000 1.193 197 I CB 0.512 38.573 38.000 0.102 0.000 1.345 197 I HN 0.149 nan 8.210 nan 0.000 0.461 198 Y N 5.138 125.482 120.300 0.074 0.000 2.419 198 Y HA 0.578 5.127 4.550 -0.002 0.000 0.328 198 Y C 0.291 176.070 175.900 -0.201 0.000 1.162 198 Y CA -0.719 57.290 58.100 -0.152 0.000 1.174 198 Y CB 1.413 39.584 38.460 -0.481 0.000 1.228 198 Y HN 0.438 nan 8.280 nan 0.000 0.473 199 R N 2.610 123.008 120.500 -0.169 0.000 2.483 199 R HA 0.490 4.829 4.340 -0.002 0.000 0.303 199 R C -2.189 173.983 176.300 -0.214 0.000 0.987 199 R CA -0.450 55.468 56.100 -0.304 0.000 0.881 199 R CB 0.496 30.640 30.300 -0.260 0.000 1.177 199 R HN 0.577 nan 8.270 nan 0.000 0.451 200 F N 1.337 121.352 119.950 0.109 0.000 2.450 200 F HA 0.485 5.011 4.527 -0.002 0.000 0.332 200 F C 0.542 176.519 175.800 0.296 0.000 1.093 200 F CA -0.594 57.575 58.000 0.281 0.000 1.003 200 F CB 2.311 41.571 39.000 0.434 0.000 1.151 200 F HN 0.309 nan 8.300 nan 0.000 0.474 201 S N 2.120 118.096 115.700 0.460 0.000 2.538 201 S HA 0.346 4.815 4.470 -0.002 0.000 0.288 201 S C -0.873 173.673 174.600 -0.091 0.000 1.108 201 S CA -0.917 57.416 58.200 0.222 0.000 0.971 201 S CB 1.003 64.273 63.200 0.117 0.000 1.041 201 S HN 0.639 nan 8.310 nan 0.000 0.483 202 K N 3.863 123.963 120.400 -0.500 0.000 2.412 202 K HA 0.224 4.543 4.320 -0.002 0.000 0.284 202 K C -0.409 175.900 176.600 -0.484 0.000 1.046 202 K CA -0.357 55.279 56.287 -1.085 0.000 0.999 202 K CB 0.186 32.113 32.500 -0.956 0.000 0.941 202 K HN 0.533 nan 8.250 nan 0.000 0.474 203 V N 7.499 127.156 119.914 -0.427 0.000 2.583 203 V HA -0.146 3.972 4.120 -0.002 0.000 0.302 203 V C 1.090 177.076 176.094 -0.179 0.000 1.033 203 V CA 0.682 62.858 62.300 -0.207 0.000 1.194 203 V CB -1.160 30.538 31.823 -0.209 0.000 0.879 203 V HN 0.891 nan 8.190 nan 0.000 0.482 204 I N 0.000 120.510 120.570 -0.101 0.000 2.984 204 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 204 I CA 0.000 61.253 61.300 -0.079 0.000 1.566 204 I CB 0.000 37.957 38.000 -0.072 0.000 1.214 204 I HN 0.000 nan 8.210 nan 0.000 0.494