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 2g3o_1_A DATA FIRST_RESID 3 DATA SEQUENCE AMKIECRITG TLNGVEFELV GGGEGTPEQG RMTNKMKSTK GALTFSPYLL DATA SEQUENCE SHVMXXXFYH FGTYPSGYEN PFLHAINNGG YTNTRIEKYE DGGVLHVSFS DATA SEQUENCE YRYEAGRVIG DFKVVGTGFP EDSVIFTDKI IRSNATVEHL HPMGDNVLVG DATA SEQUENCE SFARTFSLRD GGYYSFVVDS HMHFKSAIHP SILXXGGPMF AFRRVEELHS DATA SEQUENCE NTELGIVEYQ HAFKTP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.609 177.584 0.042 0.000 1.274 3 A CA 0.000 52.057 52.037 0.033 0.000 0.836 3 A CB 0.000 18.991 19.000 -0.014 0.000 0.831 4 M N 2.235 121.897 119.600 0.104 0.000 2.219 4 M HA 0.338 4.818 4.480 0.000 0.000 0.353 4 M C 0.923 177.241 176.300 0.031 0.000 1.304 4 M CA 0.233 55.609 55.300 0.127 0.000 1.115 4 M CB 0.651 33.432 32.600 0.301 0.000 1.664 4 M HN 0.927 nan 8.290 nan 0.000 0.459 5 K N 4.568 124.977 120.400 0.015 0.000 2.298 5 K HA 0.553 4.873 4.320 0.000 0.000 0.280 5 K C -0.688 175.878 176.600 -0.057 0.000 1.032 5 K CA -0.120 56.144 56.287 -0.039 0.000 0.958 5 K CB 0.140 32.629 32.500 -0.018 0.000 0.978 5 K HN 0.746 nan 8.250 nan 0.000 0.472 6 I N 1.898 122.374 120.570 -0.156 0.000 2.378 6 I HA 0.279 4.449 4.170 0.000 0.000 0.291 6 I C 0.123 176.157 176.117 -0.139 0.000 0.992 6 I CA -0.644 60.509 61.300 -0.245 0.000 1.154 6 I CB 2.036 39.702 38.000 -0.555 0.000 1.315 6 I HN 0.842 nan 8.210 nan 0.000 0.448 7 E N 5.437 125.608 120.200 -0.049 0.000 2.183 7 E HA 0.553 4.903 4.350 0.000 0.000 0.271 7 E C -1.771 174.860 176.600 0.052 0.000 0.919 7 E CA -0.554 55.841 56.400 -0.008 0.000 0.781 7 E CB 2.091 31.792 29.700 0.002 0.000 1.140 7 E HN 0.663 nan 8.360 nan 0.000 0.402 8 C N 4.531 123.838 119.300 0.011 0.000 2.686 8 C HA 0.635 5.095 4.460 0.000 0.000 0.318 8 C C -1.397 173.521 174.990 -0.120 0.000 1.160 8 C CA -0.539 58.458 59.018 -0.035 0.000 1.396 8 C CB 1.031 28.840 27.740 0.115 0.000 1.924 8 C HN 0.951 nan 8.230 nan 0.000 0.471 9 R N 5.214 125.560 120.500 -0.256 0.000 2.575 9 R HA 0.791 5.131 4.340 0.000 0.000 0.293 9 R C -1.768 174.388 176.300 -0.240 0.000 0.983 9 R CA -0.534 55.452 56.100 -0.190 0.000 0.887 9 R CB 1.095 31.303 30.300 -0.154 0.000 1.184 9 R HN 0.799 nan 8.270 nan 0.000 0.445 10 I N 3.825 124.345 120.570 -0.083 0.000 2.389 10 I HA 0.318 4.489 4.170 0.000 0.000 0.288 10 I C -0.287 175.814 176.117 -0.026 0.000 0.999 10 I CA -0.706 60.597 61.300 0.005 0.000 1.129 10 I CB 2.283 40.393 38.000 0.183 0.000 1.288 10 I HN 0.702 nan 8.210 nan 0.000 0.444 11 T N 1.769 116.242 114.554 -0.135 0.000 2.893 11 T HA 0.947 5.297 4.350 0.000 0.000 0.291 11 T C -0.235 174.172 174.700 -0.488 0.000 1.028 11 T CA -0.806 61.121 62.100 -0.287 0.000 0.995 11 T CB 2.350 71.096 68.868 -0.204 0.000 1.051 11 T HN 0.927 nan 8.240 nan 0.000 0.470 12 G N 0.824 109.096 108.800 -0.880 0.000 2.340 12 G HA2 0.609 4.569 3.960 0.000 0.000 0.299 12 G HA3 0.609 4.569 3.960 0.000 0.000 0.299 12 G C -1.051 173.375 174.900 -0.789 0.000 1.291 12 G CA -0.291 44.295 45.100 -0.857 0.000 0.841 12 G HN 1.324 nan 8.290 nan 0.000 0.500 13 T N -2.060 112.323 114.554 -0.286 0.000 2.886 13 T HA 0.684 5.034 4.350 0.000 0.000 0.292 13 T C -1.161 173.679 174.700 0.234 0.000 1.012 13 T CA -0.566 61.546 62.100 0.019 0.000 0.982 13 T CB 1.993 70.864 68.868 0.004 0.000 1.018 13 T HN 0.998 nan 8.240 nan 0.000 0.451 14 L N 3.415 124.821 121.223 0.305 0.000 2.342 14 L HA 0.537 4.878 4.340 0.000 0.000 0.276 14 L C -0.195 176.786 176.870 0.184 0.000 0.997 14 L CA -0.075 54.852 54.840 0.145 0.000 0.838 14 L CB 0.607 42.562 42.059 -0.174 0.000 1.224 14 L HN 0.833 nan 8.230 nan 0.000 0.416 15 N N 4.025 122.842 118.700 0.195 0.000 2.708 15 N HA -0.220 4.521 4.740 0.000 0.000 0.249 15 N C 0.903 176.482 175.510 0.115 0.000 1.097 15 N CA 1.451 54.610 53.050 0.181 0.000 0.710 15 N CB -1.115 37.512 38.487 0.233 0.000 1.032 15 N HN 1.134 nan 8.380 nan 0.000 0.551 16 G N -3.199 105.662 108.800 0.102 0.000 2.241 16 G HA2 -0.312 3.648 3.960 0.000 0.000 0.244 16 G HA3 -0.312 3.648 3.960 0.000 0.000 0.244 16 G C -0.021 174.926 174.900 0.077 0.000 0.998 16 G CA 0.121 45.261 45.100 0.068 0.000 0.621 16 G HN 0.577 nan 8.290 nan 0.000 0.519 17 V N 2.230 122.218 119.914 0.124 0.000 2.427 17 V HA 0.379 4.499 4.120 0.000 0.000 0.268 17 V C 0.692 176.909 176.094 0.205 0.000 1.046 17 V CA -0.395 61.994 62.300 0.149 0.000 0.970 17 V CB 1.141 33.073 31.823 0.181 0.000 1.001 17 V HN 0.418 nan 8.190 nan 0.000 0.476 18 E N 4.813 125.089 120.200 0.126 0.000 2.373 18 E HA 0.479 4.829 4.350 0.000 0.000 0.267 18 E C -0.671 176.047 176.600 0.197 0.000 1.032 18 E CA -0.026 56.418 56.400 0.074 0.000 0.889 18 E CB 0.860 30.559 29.700 -0.001 0.000 0.984 18 E HN 0.652 nan 8.360 nan 0.000 0.425 19 F N -0.394 119.602 119.950 0.077 0.000 2.626 19 F HA 0.648 5.175 4.527 0.000 0.000 0.311 19 F C -0.939 174.885 175.800 0.040 0.000 1.088 19 F CA -1.078 56.966 58.000 0.074 0.000 0.949 19 F CB 1.696 40.797 39.000 0.168 0.000 1.322 19 F HN 0.377 nan 8.300 nan 0.000 0.461 20 E N 3.391 123.703 120.200 0.187 0.000 2.354 20 E HA 0.671 5.021 4.350 0.000 0.000 0.283 20 E C -2.203 174.468 176.600 0.118 0.000 0.938 20 E CA -0.891 55.554 56.400 0.076 0.000 0.777 20 E CB 2.534 32.218 29.700 -0.027 0.000 1.222 20 E HN 0.924 nan 8.360 nan 0.000 0.423 21 L N 1.586 122.870 121.223 0.101 0.000 2.424 21 L HA 0.872 5.212 4.340 0.000 0.000 0.258 21 L C -0.695 176.187 176.870 0.019 0.000 0.995 21 L CA -1.274 53.602 54.840 0.059 0.000 0.821 21 L CB 1.486 43.587 42.059 0.070 0.000 1.383 21 L HN 0.433 nan 8.230 nan 0.000 0.410 22 V N -1.906 118.011 119.914 0.004 0.000 2.876 22 V HA 1.095 5.215 4.120 0.000 0.000 0.312 22 V C -0.045 176.046 176.094 -0.007 0.000 1.085 22 V CA 0.485 62.776 62.300 -0.014 0.000 0.945 22 V CB 1.316 33.124 31.823 -0.024 0.000 1.017 22 V HN 1.325 nan 8.190 nan 0.000 0.428 23 G N 0.797 109.591 108.800 -0.011 0.000 2.452 23 G HA2 0.805 4.765 3.960 0.000 0.000 0.224 23 G HA3 0.805 4.765 3.960 0.000 0.000 0.224 23 G C -0.194 174.697 174.900 -0.014 0.000 1.208 23 G CA 0.190 45.285 45.100 -0.008 0.000 0.946 23 G HN 2.261 nan 8.290 nan 0.000 0.481 24 G N -2.573 106.215 108.800 -0.020 0.000 2.356 24 G HA2 0.819 4.780 3.960 0.000 0.000 0.281 24 G HA3 0.819 4.780 3.960 0.000 0.000 0.281 24 G C 0.038 174.889 174.900 -0.081 0.000 1.246 24 G CA 1.313 46.381 45.100 -0.054 0.000 0.889 24 G HN 2.407 nan 8.290 nan 0.000 0.486 25 G N -1.410 107.310 108.800 -0.133 0.000 2.552 25 G HA2 0.549 4.509 3.960 0.000 0.000 0.137 25 G HA3 0.549 4.509 3.960 0.000 0.000 0.137 25 G C -1.668 173.115 174.900 -0.193 0.000 1.135 25 G CA 0.189 45.201 45.100 -0.147 0.000 1.047 25 G HN 0.770 nan 8.290 nan 0.000 0.501 26 E N -1.177 118.874 120.200 -0.250 0.000 2.390 26 E HA 0.567 4.918 4.350 0.000 0.000 0.277 26 E C -0.903 175.425 176.600 -0.453 0.000 0.939 26 E CA -0.717 55.520 56.400 -0.272 0.000 0.769 26 E CB 2.656 32.259 29.700 -0.162 0.000 1.251 26 E HN 0.892 nan 8.360 nan 0.000 0.450 27 G N 0.046 108.507 108.800 -0.566 0.000 2.706 27 G HA2 0.511 4.471 3.960 0.000 0.000 0.297 27 G HA3 0.511 4.471 3.960 0.000 0.000 0.297 27 G C -1.407 173.377 174.900 -0.193 0.000 1.403 27 G CA -0.413 44.195 45.100 -0.820 0.000 0.954 27 G HN 0.235 nan 8.290 nan 0.000 0.500 28 T N 1.558 116.120 114.554 0.014 0.000 2.930 28 T HA 0.563 4.913 4.350 0.000 0.000 0.313 28 T C -1.861 173.002 174.700 0.272 0.000 1.019 28 T CA -1.576 60.634 62.100 0.182 0.000 1.004 28 T CB 2.006 70.927 68.868 0.088 0.000 0.987 28 T HN 0.124 nan 8.240 nan 0.000 0.456 29 P HA 0.017 nan 4.420 nan 0.000 0.218 29 P C 1.582 179.006 177.300 0.208 0.000 1.148 29 P CA 1.545 64.808 63.100 0.271 0.000 0.822 29 P CB 0.205 32.009 31.700 0.174 0.000 0.784 30 E N 0.770 121.074 120.200 0.174 0.000 2.118 30 E HA -0.273 4.077 4.350 0.000 0.000 0.195 30 E C 1.788 178.494 176.600 0.177 0.000 0.992 30 E CA 1.784 58.277 56.400 0.154 0.000 0.804 30 E CB -1.567 28.206 29.700 0.121 0.000 0.741 30 E HN 0.635 nan 8.360 nan 0.000 0.458 31 Q N -1.692 118.219 119.800 0.185 0.000 2.282 31 Q HA 0.376 4.716 4.340 0.000 0.000 0.206 31 Q C 1.419 177.595 176.000 0.293 0.000 0.878 31 Q CA 0.495 56.439 55.803 0.234 0.000 0.944 31 Q CB 0.290 29.150 28.738 0.203 0.000 1.100 31 Q HN 0.690 nan 8.270 nan 0.000 0.509 32 G N 1.680 110.605 108.800 0.208 0.000 2.273 32 G HA2 -0.349 3.611 3.960 0.000 0.000 0.280 32 G HA3 -0.349 3.611 3.960 0.000 0.000 0.280 32 G C -0.319 174.586 174.900 0.008 0.000 1.047 32 G CA 0.672 45.829 45.100 0.094 0.000 0.869 32 G HN 0.466 nan 8.290 nan 0.000 0.502 33 R N -0.581 119.908 120.500 -0.018 0.000 2.670 33 R HA 0.824 5.164 4.340 0.000 0.000 0.289 33 R C 0.170 176.324 176.300 -0.243 0.000 0.965 33 R CA -0.858 55.071 56.100 -0.286 0.000 0.899 33 R CB 0.975 31.071 30.300 -0.340 0.000 1.173 33 R HN 0.607 nan 8.270 nan 0.000 0.456 34 M N 0.732 120.138 119.600 -0.324 0.000 2.575 34 M HA 0.553 5.033 4.480 0.000 0.000 0.284 34 M C -1.400 174.730 176.300 -0.283 0.000 1.253 34 M CA -0.617 54.455 55.300 -0.381 0.000 0.861 34 M CB 2.562 34.899 32.600 -0.437 0.000 1.733 34 M HN 0.628 nan 8.290 nan 0.000 0.462 35 T N -0.695 113.695 114.554 -0.273 0.000 2.916 35 T HA 0.766 5.116 4.350 0.000 0.000 0.292 35 T C -1.088 173.523 174.700 -0.148 0.000 1.055 35 T CA -0.723 61.278 62.100 -0.165 0.000 1.009 35 T CB 1.708 70.496 68.868 -0.132 0.000 1.118 35 T HN 0.848 nan 8.240 nan 0.000 0.497 36 N N 0.359 119.025 118.700 -0.056 0.000 2.718 36 N HA 0.284 5.024 4.740 0.000 0.000 0.260 36 N C -1.974 173.555 175.510 0.032 0.000 1.089 36 N CA -0.504 52.538 53.050 -0.012 0.000 1.021 36 N CB 1.782 40.312 38.487 0.073 0.000 1.618 36 N HN 0.741 nan 8.380 nan 0.000 0.554 37 K N 2.975 123.385 120.400 0.016 0.000 2.397 37 K HA 0.625 4.945 4.320 0.000 0.000 0.253 37 K C -0.744 175.872 176.600 0.027 0.000 0.932 37 K CA -0.534 55.770 56.287 0.029 0.000 0.795 37 K CB 2.196 34.701 32.500 0.008 0.000 1.159 37 K HN 0.471 nan 8.250 nan 0.000 0.424 38 M N 2.012 121.633 119.600 0.035 0.000 2.433 38 M HA 0.369 4.850 4.480 0.000 0.000 0.290 38 M C -0.658 175.647 176.300 0.009 0.000 1.173 38 M CA -0.841 54.474 55.300 0.024 0.000 0.905 38 M CB 2.166 34.793 32.600 0.045 0.000 1.692 38 M HN 0.587 nan 8.290 nan 0.000 0.462 39 K N 1.336 121.736 120.400 0.001 0.000 2.164 39 K HA 0.702 5.022 4.320 0.000 0.000 0.258 39 K C -0.218 176.378 176.600 -0.007 0.000 0.951 39 K CA -0.778 55.503 56.287 -0.009 0.000 0.844 39 K CB 1.890 34.383 32.500 -0.011 0.000 1.099 39 K HN 0.759 nan 8.250 nan 0.000 0.435 40 S N 0.453 116.142 115.700 -0.018 0.000 2.562 40 S HA 0.141 4.611 4.470 0.000 0.000 0.281 40 S C 1.154 175.752 174.600 -0.003 0.000 1.333 40 S CA 0.586 58.782 58.200 -0.007 0.000 1.052 40 S CB 0.197 63.377 63.200 -0.034 0.000 0.884 40 S HN 1.077 nan 8.310 nan 0.000 0.506 41 T N 0.940 115.500 114.554 0.009 0.000 3.092 41 T HA 0.375 4.725 4.350 0.000 0.000 0.258 41 T C 0.272 174.973 174.700 0.002 0.000 1.031 41 T CA -0.269 61.832 62.100 0.000 0.000 0.925 41 T CB -0.206 68.660 68.868 -0.004 0.000 1.036 41 T HN 0.678 nan 8.240 nan 0.000 0.544 42 K N 1.347 121.753 120.400 0.009 0.000 3.165 42 K HA 0.527 4.847 4.320 0.000 0.000 0.206 42 K C 0.843 177.443 176.600 0.001 0.000 1.123 42 K CA -0.422 55.872 56.287 0.011 0.000 0.978 42 K CB 0.910 33.430 32.500 0.033 0.000 0.749 42 K HN 0.387 nan 8.250 nan 0.000 0.454 43 G N 1.660 110.452 108.800 -0.013 0.000 2.645 43 G HA2 -0.266 3.694 3.960 0.000 0.000 0.246 43 G HA3 -0.266 3.694 3.960 0.000 0.000 0.246 43 G C -0.132 174.739 174.900 -0.048 0.000 1.322 43 G CA -0.539 44.545 45.100 -0.026 0.000 0.898 43 G HN 0.468 nan 8.290 nan 0.000 0.573 44 A N -0.732 122.053 122.820 -0.059 0.000 2.511 44 A HA 0.526 4.846 4.320 0.000 0.000 0.242 44 A C 0.684 178.185 177.584 -0.137 0.000 1.069 44 A CA 0.216 52.195 52.037 -0.096 0.000 0.763 44 A CB 0.318 19.271 19.000 -0.078 0.000 1.001 44 A HN 1.523 nan 8.150 nan 0.000 0.498 45 L N 2.066 123.139 121.223 -0.250 0.000 2.483 45 L HA 0.138 4.479 4.340 0.000 0.000 0.276 45 L C 1.976 178.642 176.870 -0.339 0.000 1.213 45 L CA 1.583 56.156 54.840 -0.444 0.000 0.843 45 L CB 0.739 42.276 42.059 -0.869 0.000 1.107 45 L HN 0.887 nan 8.230 nan 0.000 0.487 46 T N -0.752 113.658 114.554 -0.239 0.000 3.129 46 T HA 0.198 4.549 4.350 0.000 0.000 0.251 46 T C 0.046 174.854 174.700 0.180 0.000 1.117 46 T CA -0.022 62.096 62.100 0.030 0.000 1.034 46 T CB -0.670 68.301 68.868 0.172 0.000 0.968 46 T HN 0.337 nan 8.240 nan 0.000 0.526 47 F N -1.475 118.441 119.950 -0.056 0.000 2.715 47 F HA 0.762 5.289 4.527 0.000 0.000 0.318 47 F C -0.259 175.411 175.800 -0.218 0.000 1.141 47 F CA -1.996 55.906 58.000 -0.163 0.000 0.950 47 F CB 1.166 39.950 39.000 -0.360 0.000 1.374 47 F HN -0.217 nan 8.300 nan 0.000 0.477 48 S N 2.843 118.522 115.700 -0.036 0.000 2.546 48 S HA 0.169 4.639 4.470 0.000 0.000 0.290 48 S C -1.261 173.298 174.600 -0.068 0.000 1.262 48 S CA -0.940 57.227 58.200 -0.054 0.000 1.083 48 S CB 0.383 63.530 63.200 -0.088 0.000 0.859 48 S HN 0.553 nan 8.310 nan 0.000 0.495 49 P HA -0.107 nan 4.420 nan 0.000 0.222 49 P C 0.571 177.641 177.300 -0.383 0.000 1.147 49 P CA 1.173 64.031 63.100 -0.402 0.000 0.790 49 P CB -0.082 31.312 31.700 -0.510 0.000 0.780 50 Y N -0.367 119.907 120.300 -0.042 0.000 2.421 50 Y HA -0.098 4.452 4.550 0.000 0.000 0.292 50 Y C 2.408 178.480 175.900 0.286 0.000 1.136 50 Y CA 0.355 58.582 58.100 0.211 0.000 1.255 50 Y CB -1.132 37.447 38.460 0.199 0.000 0.991 50 Y HN -0.126 nan 8.280 nan 0.000 0.552 51 L N -0.089 121.256 121.223 0.204 0.000 2.187 51 L HA -0.194 4.146 4.340 0.000 0.000 0.213 51 L C 1.485 178.600 176.870 0.410 0.000 1.100 51 L CA 1.786 56.788 54.840 0.270 0.000 0.765 51 L CB -0.528 41.507 42.059 -0.040 0.000 0.904 51 L HN 0.265 nan 8.230 nan 0.000 0.437 52 L N -1.883 119.486 121.223 0.242 0.000 2.607 52 L HA 0.092 4.432 4.340 0.000 0.000 0.228 52 L C 2.050 179.061 176.870 0.235 0.000 1.123 52 L CA 0.007 54.945 54.840 0.164 0.000 0.890 52 L CB -0.223 41.877 42.059 0.068 0.000 1.103 52 L HN 0.081 nan 8.230 nan 0.000 0.468 53 S N -0.219 115.725 115.700 0.407 0.000 2.368 53 S HA -0.175 4.295 4.470 0.000 0.000 0.225 53 S C 1.832 176.692 174.600 0.433 0.000 1.030 53 S CA 1.435 59.901 58.200 0.445 0.000 0.999 53 S CB -0.331 63.206 63.200 0.561 0.000 0.844 53 S HN 0.613 nan 8.310 nan 0.000 0.459 54 H N 0.201 119.496 119.070 0.375 0.000 2.547 54 H HA 0.302 4.858 4.556 0.000 0.000 0.266 54 H C 1.459 177.023 175.328 0.394 0.000 0.988 54 H CA 0.357 56.617 56.048 0.354 0.000 1.147 54 H CB -0.429 29.579 29.762 0.410 0.000 1.365 54 H HN 0.276 nan 8.280 nan 0.000 0.589 55 V N 1.506 121.448 119.914 0.048 0.000 2.672 55 V HA 0.002 4.123 4.120 0.000 0.000 0.242 55 V C 1.804 178.162 176.094 0.439 0.000 1.059 55 V CA 1.009 63.434 62.300 0.209 0.000 1.081 55 V CB -0.032 31.839 31.823 0.080 0.000 0.752 55 V HN 0.409 nan 8.190 nan 0.000 0.472 61 Y N 0.255 120.568 120.300 0.021 0.000 2.616 61 Y HA -0.146 4.404 4.550 0.000 0.000 0.296 61 Y C 2.084 177.885 175.900 -0.164 0.000 1.154 61 Y CA 0.392 58.307 58.100 -0.307 0.000 1.325 61 Y CB -0.083 37.686 38.460 -1.151 0.000 1.007 61 Y HN 0.614 nan 8.280 nan 0.000 0.542 62 H N -0.815 118.280 119.070 0.042 0.000 2.457 62 H HA -0.147 4.409 4.556 0.000 0.000 0.297 62 H C 0.582 175.735 175.328 -0.293 0.000 1.092 62 H CA 1.034 56.954 56.048 -0.212 0.000 1.309 62 H CB -0.401 28.979 29.762 -0.636 0.000 1.382 62 H HN 0.365 nan 8.280 nan 0.000 0.535 63 F N 1.315 121.453 119.950 0.312 0.000 2.916 63 F HA 0.346 4.873 4.527 0.000 0.000 0.294 63 F C 1.278 177.157 175.800 0.131 0.000 1.189 63 F CA -0.491 57.621 58.000 0.187 0.000 1.369 63 F CB 0.615 39.694 39.000 0.133 0.000 0.961 63 F HN -0.030 nan 8.300 nan 0.000 0.508 64 G N 0.171 109.129 108.800 0.263 0.000 2.400 64 G HA2 0.463 4.423 3.960 0.000 0.000 0.333 64 G HA3 0.463 4.423 3.960 0.000 0.000 0.333 64 G C -0.309 174.760 174.900 0.281 0.000 1.143 64 G CA -0.629 44.593 45.100 0.202 0.000 0.914 64 G HN 0.106 nan 8.290 nan 0.000 0.480 65 T N -1.011 113.673 114.554 0.217 0.000 2.907 65 T HA 0.487 4.838 4.350 0.000 0.000 0.298 65 T C -0.665 174.196 174.700 0.267 0.000 1.017 65 T CA -0.178 62.096 62.100 0.291 0.000 1.118 65 T CB 0.902 69.982 68.868 0.353 0.000 0.948 65 T HN 0.345 nan 8.240 nan 0.000 0.531 66 Y N 2.295 122.675 120.300 0.134 0.000 2.468 66 Y HA 0.482 5.032 4.550 0.000 0.000 0.342 66 Y C -1.813 174.169 175.900 0.136 0.000 1.021 66 Y CA -2.432 55.735 58.100 0.110 0.000 1.079 66 Y CB 1.921 40.425 38.460 0.072 0.000 1.226 66 Y HN 0.604 nan 8.280 nan 0.000 0.460 67 P HA -0.035 nan 4.420 nan 0.000 0.271 67 P C 0.675 178.166 177.300 0.318 0.000 1.233 67 P CA 0.188 63.415 63.100 0.213 0.000 0.789 67 P CB 1.212 32.992 31.700 0.133 0.000 0.951 68 S N 1.469 117.307 115.700 0.229 0.000 2.407 68 S HA -0.210 4.260 4.470 0.000 0.000 0.244 68 S C 1.826 176.499 174.600 0.122 0.000 1.077 68 S CA 2.209 60.503 58.200 0.157 0.000 1.159 68 S CB -1.214 62.052 63.200 0.110 0.000 1.045 68 S HN 0.788 nan 8.310 nan 0.000 0.438 69 G N -1.007 107.848 108.800 0.092 0.000 3.284 69 G HA2 0.345 4.305 3.960 0.000 0.000 0.236 69 G HA3 0.345 4.305 3.960 0.000 0.000 0.236 69 G C -0.405 174.300 174.900 -0.325 0.000 1.158 69 G CA -0.219 44.789 45.100 -0.153 0.000 0.774 69 G HN 0.489 nan 8.290 nan 0.000 0.545 70 Y N -0.573 119.752 120.300 0.042 0.000 2.446 70 Y HA 0.586 5.136 4.550 0.000 0.000 0.345 70 Y C 0.307 176.165 175.900 -0.069 0.000 0.984 70 Y CA -0.882 57.230 58.100 0.020 0.000 1.058 70 Y CB 1.602 40.142 38.460 0.134 0.000 1.220 70 Y HN 0.040 nan 8.280 nan 0.000 0.455 71 E N 1.245 121.324 120.200 -0.202 0.000 2.171 71 E HA 0.273 4.623 4.350 0.000 0.000 0.271 71 E C -0.806 175.385 176.600 -0.682 0.000 0.916 71 E CA -1.153 54.963 56.400 -0.472 0.000 0.774 71 E CB 0.917 30.071 29.700 -0.910 0.000 1.128 71 E HN 0.790 nan 8.360 nan 0.000 0.403 72 N N 3.519 121.822 118.700 -0.662 0.000 2.386 72 N HA -0.029 4.711 4.740 0.000 0.000 0.273 72 N C -1.294 173.868 175.510 -0.580 0.000 1.331 72 N CA -0.800 51.694 53.050 -0.926 0.000 0.891 72 N CB 0.931 39.238 38.487 -0.301 0.000 1.139 72 N HN 0.334 nan 8.380 nan 0.000 0.487 73 P HA -0.072 nan 4.420 nan 0.000 0.231 73 P C 0.372 177.457 177.300 -0.358 0.000 1.168 73 P CA 0.992 63.764 63.100 -0.547 0.000 0.779 73 P CB 0.084 31.304 31.700 -0.799 0.000 0.844 74 F N -0.411 119.428 119.950 -0.186 0.000 2.187 74 F HA 0.011 4.538 4.527 0.000 0.000 0.295 74 F C 2.660 178.376 175.800 -0.140 0.000 1.091 74 F CA 0.567 58.359 58.000 -0.347 0.000 1.308 74 F CB -1.335 37.305 39.000 -0.600 0.000 1.030 74 F HN -0.232 nan 8.300 nan 0.000 0.487 75 L N -0.017 121.241 121.223 0.059 0.000 2.042 75 L HA -0.289 4.051 4.340 0.000 0.000 0.210 75 L C 2.751 179.637 176.870 0.026 0.000 1.076 75 L CA 1.875 56.739 54.840 0.039 0.000 0.749 75 L CB -0.664 41.392 42.059 -0.005 0.000 0.893 75 L HN 0.352 nan 8.230 nan 0.000 0.432 76 H N -0.208 118.820 119.070 -0.069 0.000 2.387 76 H HA -0.136 4.420 4.556 0.000 0.000 0.299 76 H C 1.907 177.251 175.328 0.026 0.000 1.090 76 H CA 1.414 57.446 56.048 -0.028 0.000 1.332 76 H CB 0.353 30.104 29.762 -0.018 0.000 1.386 76 H HN 0.446 nan 8.280 nan 0.000 0.516 77 A N 1.762 124.632 122.820 0.085 0.000 2.119 77 A HA -0.042 4.278 4.320 0.000 0.000 0.217 77 A C 2.582 180.182 177.584 0.027 0.000 1.153 77 A CA 0.844 52.963 52.037 0.137 0.000 0.692 77 A CB -0.837 18.409 19.000 0.410 0.000 0.799 77 A HN 0.657 nan 8.150 nan 0.000 0.458 78 I N -1.897 118.598 120.570 -0.126 0.000 2.248 78 I HA -0.255 3.915 4.170 0.000 0.000 0.248 78 I C 1.882 177.841 176.117 -0.262 0.000 1.107 78 I CA 2.014 63.024 61.300 -0.483 0.000 1.373 78 I CB -1.076 36.506 38.000 -0.696 0.000 1.055 78 I HN 0.324 nan 8.210 nan 0.000 0.418 79 N N 2.496 121.077 118.700 -0.200 0.000 2.336 79 N HA 0.043 4.784 4.740 0.000 0.000 0.189 79 N C 0.450 175.903 175.510 -0.095 0.000 1.113 79 N CA 0.548 53.513 53.050 -0.142 0.000 0.858 79 N CB -0.409 37.977 38.487 -0.168 0.000 0.970 79 N HN 0.778 nan 8.380 nan 0.000 0.471 80 N N -1.600 117.059 118.700 -0.068 0.000 2.685 80 N HA 0.351 5.092 4.740 0.000 0.000 0.252 80 N C 0.637 176.199 175.510 0.087 0.000 1.261 80 N CA 0.062 53.114 53.050 0.003 0.000 0.768 80 N CB 0.821 39.296 38.487 -0.019 0.000 1.304 80 N HN 0.266 nan 8.380 nan 0.000 0.536 81 G N 1.132 109.997 108.800 0.108 0.000 2.412 81 G HA2 -0.217 3.743 3.960 0.000 0.000 0.252 81 G HA3 -0.217 3.743 3.960 0.000 0.000 0.252 81 G C 0.776 175.794 174.900 0.198 0.000 1.038 81 G CA 0.952 46.137 45.100 0.142 0.000 0.628 81 G HN 1.643 nan 8.290 nan 0.000 0.531 82 G N -1.111 107.834 108.800 0.241 0.000 2.642 82 G HA2 0.368 4.329 3.960 0.000 0.000 0.231 82 G HA3 0.368 4.329 3.960 0.000 0.000 0.231 82 G C -0.153 174.904 174.900 0.263 0.000 1.338 82 G CA 0.753 46.046 45.100 0.321 0.000 0.883 82 G HN 2.380 nan 8.290 nan 0.000 0.570 83 Y N -2.892 117.415 120.300 0.010 0.000 2.609 83 Y HA 0.813 5.363 4.550 0.000 0.000 0.336 83 Y C -0.213 175.669 175.900 -0.031 0.000 1.129 83 Y CA -0.400 57.534 58.100 -0.276 0.000 1.040 83 Y CB 1.292 39.078 38.460 -1.124 0.000 1.310 83 Y HN 1.089 nan 8.280 nan 0.000 0.460 84 T N 1.671 116.226 114.554 0.002 0.000 2.932 84 T HA 0.519 4.869 4.350 0.000 0.000 0.289 84 T C -1.630 173.170 174.700 0.167 0.000 1.039 84 T CA -0.652 61.464 62.100 0.026 0.000 1.024 84 T CB 1.087 69.973 68.868 0.030 0.000 1.090 84 T HN 0.782 nan 8.240 nan 0.000 0.496 85 N N 1.041 119.833 118.700 0.153 0.000 2.295 85 N HA 0.509 5.249 4.740 0.000 0.000 0.293 85 N C -1.414 174.243 175.510 0.244 0.000 1.040 85 N CA -0.450 52.710 53.050 0.183 0.000 0.840 85 N CB 1.883 40.364 38.487 -0.009 0.000 1.468 85 N HN 0.727 nan 8.380 nan 0.000 0.478 86 T N 0.481 115.172 114.554 0.229 0.000 2.841 86 T HA 0.649 4.999 4.350 0.000 0.000 0.285 86 T C -0.358 174.477 174.700 0.225 0.000 0.991 86 T CA -0.924 61.301 62.100 0.210 0.000 0.966 86 T CB 1.112 70.071 68.868 0.150 0.000 0.962 86 T HN 0.383 nan 8.240 nan 0.000 0.438 87 R N 2.499 123.131 120.500 0.220 0.000 2.740 87 R HA 0.674 5.014 4.340 0.000 0.000 0.282 87 R C -0.895 175.440 176.300 0.060 0.000 0.969 87 R CA -0.978 55.229 56.100 0.178 0.000 0.918 87 R CB 2.251 32.705 30.300 0.257 0.000 1.175 87 R HN 0.614 nan 8.270 nan 0.000 0.464 88 I N 2.045 122.606 120.570 -0.016 0.000 2.382 88 I HA 0.214 4.384 4.170 0.000 0.000 0.286 88 I C -0.299 175.767 176.117 -0.086 0.000 1.002 88 I CA -0.367 60.822 61.300 -0.186 0.000 1.135 88 I CB 1.732 39.595 38.000 -0.228 0.000 1.288 88 I HN 0.414 nan 8.210 nan 0.000 0.448 89 E N 7.005 127.194 120.200 -0.019 0.000 2.114 89 E HA 0.389 4.739 4.350 0.000 0.000 0.266 89 E C -1.113 175.534 176.600 0.079 0.000 0.896 89 E CA -0.884 55.559 56.400 0.073 0.000 0.750 89 E CB 1.700 31.568 29.700 0.281 0.000 1.121 89 E HN 0.404 nan 8.360 nan 0.000 0.413 90 K N 2.984 123.365 120.400 -0.032 0.000 2.240 90 K HA 0.327 4.647 4.320 0.000 0.000 0.271 90 K C -0.968 175.595 176.600 -0.062 0.000 1.018 90 K CA -0.557 55.734 56.287 0.007 0.000 0.874 90 K CB 0.950 33.435 32.500 -0.025 0.000 1.098 90 K HN 0.378 nan 8.250 nan 0.000 0.458 91 Y N 1.087 121.377 120.300 -0.018 0.000 2.419 91 Y HA 0.019 4.569 4.550 0.000 0.000 0.328 91 Y C 1.713 177.600 175.900 -0.023 0.000 1.162 91 Y CA -0.722 57.370 58.100 -0.014 0.000 1.174 91 Y CB 1.256 39.720 38.460 0.007 0.000 1.228 91 Y HN 0.679 nan 8.280 nan 0.000 0.473 92 E N -0.257 120.000 120.200 0.094 0.000 2.265 92 E HA -0.205 4.145 4.350 0.000 0.000 0.196 92 E C 0.243 176.942 176.600 0.165 0.000 0.996 92 E CA 1.669 58.131 56.400 0.103 0.000 0.832 92 E CB -0.131 29.624 29.700 0.092 0.000 0.756 92 E HN 0.753 nan 8.360 nan 0.000 0.491 93 D N -0.536 120.023 120.400 0.264 0.000 2.328 93 D HA 0.125 4.765 4.640 0.000 0.000 0.221 93 D C 1.266 177.633 176.300 0.112 0.000 1.072 93 D CA 0.449 54.584 54.000 0.224 0.000 0.850 93 D CB 0.594 41.586 40.800 0.319 0.000 0.922 93 D HN 0.364 nan 8.370 nan 0.000 0.516 94 G N -0.809 108.022 108.800 0.052 0.000 2.195 94 G HA2 -0.143 3.817 3.960 0.000 0.000 0.224 94 G HA3 -0.143 3.817 3.960 0.000 0.000 0.224 94 G C 0.678 175.463 174.900 -0.192 0.000 0.990 94 G CA -0.172 44.909 45.100 -0.031 0.000 0.639 94 G HN 0.747 nan 8.290 nan 0.000 0.514 95 G N -0.535 108.010 108.800 -0.424 0.000 2.491 95 G HA2 0.567 4.528 3.960 0.000 0.000 0.238 95 G HA3 0.567 4.528 3.960 0.000 0.000 0.238 95 G C -0.268 174.255 174.900 -0.628 0.000 1.277 95 G CA 0.595 44.896 45.100 -1.331 0.000 0.851 95 G HN 1.124 nan 8.290 nan 0.000 0.573 96 V N 2.726 122.325 119.914 -0.525 0.000 2.623 96 V HA 0.345 4.465 4.120 0.000 0.000 0.304 96 V C -0.706 175.456 176.094 0.113 0.000 1.054 96 V CA -0.762 61.522 62.300 -0.027 0.000 0.882 96 V CB 1.748 33.589 31.823 0.030 0.000 1.002 96 V HN 0.572 nan 8.190 nan 0.000 0.424 97 L N 4.644 126.020 121.223 0.255 0.000 2.287 97 L HA 0.531 4.871 4.340 0.000 0.000 0.287 97 L C -0.084 176.860 176.870 0.123 0.000 1.022 97 L CA -0.079 54.910 54.840 0.248 0.000 0.814 97 L CB 1.000 43.258 42.059 0.332 0.000 1.217 97 L HN 0.577 nan 8.230 nan 0.000 0.420 98 H N 4.065 123.201 119.070 0.110 0.000 2.594 98 H HA 0.527 5.083 4.556 0.000 0.000 0.304 98 H C -0.939 174.412 175.328 0.038 0.000 1.068 98 H CA -0.380 55.712 56.048 0.074 0.000 1.308 98 H CB 1.463 31.249 29.762 0.040 0.000 1.409 98 H HN 0.255 nan 8.280 nan 0.000 0.460 99 V N 3.119 123.093 119.914 0.099 0.000 2.604 99 V HA 0.295 4.416 4.120 0.000 0.000 0.305 99 V C 0.032 176.068 176.094 -0.096 0.000 1.043 99 V CA -0.880 61.390 62.300 -0.051 0.000 0.888 99 V CB 1.773 33.570 31.823 -0.043 0.000 0.995 99 V HN 0.806 nan 8.190 nan 0.000 0.429 100 S N 3.332 118.860 115.700 -0.286 0.000 2.532 100 S HA 0.847 5.317 4.470 0.000 0.000 0.299 100 S C -1.242 173.068 174.600 -0.482 0.000 1.105 100 S CA -0.551 57.525 58.200 -0.207 0.000 1.018 100 S CB 1.303 64.447 63.200 -0.094 0.000 1.021 100 S HN 0.356 nan 8.310 nan 0.000 0.483 101 F N 1.483 121.269 119.950 -0.273 0.000 2.467 101 F HA 0.640 5.167 4.527 0.000 0.000 0.336 101 F C 0.432 175.924 175.800 -0.513 0.000 1.123 101 F CA -0.414 57.273 58.000 -0.521 0.000 0.964 101 F CB 2.277 40.797 39.000 -0.801 0.000 1.136 101 F HN 0.635 nan 8.300 nan 0.000 0.447 102 S N 2.553 118.007 115.700 -0.409 0.000 2.526 102 S HA 0.745 5.215 4.470 0.000 0.000 0.293 102 S C -1.586 172.615 174.600 -0.665 0.000 1.092 102 S CA -0.887 57.057 58.200 -0.427 0.000 0.980 102 S CB 1.363 64.439 63.200 -0.207 0.000 1.048 102 S HN 0.430 nan 8.310 nan 0.000 0.483 103 Y N 1.053 121.256 120.300 -0.163 0.000 2.477 103 Y HA 0.635 5.186 4.550 0.000 0.000 0.347 103 Y C 0.259 175.846 175.900 -0.522 0.000 0.981 103 Y CA -1.181 56.732 58.100 -0.312 0.000 1.033 103 Y CB 1.708 39.960 38.460 -0.346 0.000 1.245 103 Y HN 0.609 nan 8.280 nan 0.000 0.455 104 R N 1.025 121.278 120.500 -0.411 0.000 2.807 104 R HA 0.724 5.065 4.340 0.000 0.000 0.276 104 R C -2.094 173.886 176.300 -0.532 0.000 0.979 104 R CA -1.198 54.634 56.100 -0.446 0.000 0.928 104 R CB 1.917 32.117 30.300 -0.167 0.000 1.191 104 R HN 0.672 nan 8.270 nan 0.000 0.471 105 Y N -0.689 119.658 120.300 0.078 0.000 2.338 105 Y HA 0.425 4.975 4.550 0.000 0.000 0.333 105 Y C 0.171 176.096 175.900 0.043 0.000 0.968 105 Y CA -0.698 57.438 58.100 0.061 0.000 1.123 105 Y CB 2.250 40.742 38.460 0.054 0.000 1.165 105 Y HN 0.886 nan 8.280 nan 0.000 0.452 106 E N 2.511 122.809 120.200 0.162 0.000 2.731 106 E HA 0.591 4.942 4.350 0.000 0.000 0.220 106 E C 0.313 176.965 176.600 0.087 0.000 1.087 106 E CA -0.560 55.898 56.400 0.098 0.000 1.020 106 E CB 0.536 30.271 29.700 0.059 0.000 1.339 106 E HN 1.262 nan 8.360 nan 0.000 0.444 107 A N 0.167 123.041 122.820 0.091 0.000 1.936 107 A HA 0.291 4.611 4.320 0.000 0.000 0.254 107 A C 1.644 179.263 177.584 0.059 0.000 1.352 107 A CA 1.136 53.211 52.037 0.063 0.000 0.724 107 A CB -1.822 17.205 19.000 0.045 0.000 1.196 107 A HN 2.405 nan 8.150 nan 0.000 0.283 108 G N -1.220 107.617 108.800 0.060 0.000 2.160 108 G HA2 0.382 4.342 3.960 0.000 0.000 0.251 108 G HA3 0.382 4.342 3.960 0.000 0.000 0.251 108 G C 0.331 175.276 174.900 0.074 0.000 1.008 108 G CA 1.518 46.651 45.100 0.055 0.000 0.724 108 G HN 2.977 nan 8.290 nan 0.000 0.514 109 R N -1.306 119.256 120.500 0.102 0.000 2.522 109 R HA 0.887 5.228 4.340 0.000 0.000 0.283 109 R C -0.160 176.245 176.300 0.175 0.000 1.074 109 R CA 0.036 56.200 56.100 0.107 0.000 0.925 109 R CB 0.820 31.161 30.300 0.069 0.000 1.205 109 R HN 1.795 nan 8.270 nan 0.000 0.436 110 V N 0.980 121.007 119.914 0.189 0.000 2.439 110 V HA 0.803 4.923 4.120 0.000 0.000 0.282 110 V C 0.141 176.378 176.094 0.237 0.000 1.039 110 V CA -0.965 61.504 62.300 0.281 0.000 0.913 110 V CB 1.368 33.346 31.823 0.259 0.000 0.983 110 V HN 0.708 nan 8.190 nan 0.000 0.460 111 I N 4.565 125.255 120.570 0.199 0.000 2.389 111 I HA 0.643 4.814 4.170 0.000 0.000 0.288 111 I C 0.625 176.864 176.117 0.203 0.000 0.999 111 I CA -0.173 61.217 61.300 0.150 0.000 1.129 111 I CB 1.330 39.337 38.000 0.012 0.000 1.288 111 I HN 0.857 nan 8.210 nan 0.000 0.444 112 G N 2.587 111.494 108.800 0.177 0.000 2.372 112 G HA2 0.576 4.536 3.960 0.000 0.000 0.323 112 G HA3 0.576 4.536 3.960 0.000 0.000 0.323 112 G C -0.731 173.794 174.900 -0.626 0.000 1.152 112 G CA -0.238 44.707 45.100 -0.258 0.000 0.906 112 G HN 0.780 nan 8.290 nan 0.000 0.460 113 D N 1.781 121.871 120.400 -0.517 0.000 2.454 113 D HA 0.623 5.264 4.640 0.000 0.000 0.247 113 D C -0.469 175.736 176.300 -0.158 0.000 1.129 113 D CA -0.702 53.079 54.000 -0.365 0.000 0.877 113 D CB 0.306 40.981 40.800 -0.209 0.000 1.082 113 D HN 0.440 nan 8.370 nan 0.000 0.537 114 F N 0.979 120.765 119.950 -0.273 0.000 2.443 114 F HA 0.520 5.048 4.527 0.000 0.000 0.335 114 F C 0.789 176.393 175.800 -0.327 0.000 1.104 114 F CA -1.154 56.599 58.000 -0.411 0.000 1.013 114 F CB 2.180 40.885 39.000 -0.492 0.000 1.136 114 F HN 0.073 nan 8.300 nan 0.000 0.470 115 K N 3.091 123.394 120.400 -0.162 0.000 2.323 115 K HA 0.578 4.898 4.320 0.000 0.000 0.259 115 K C -1.201 175.305 176.600 -0.157 0.000 0.947 115 K CA -0.841 55.353 56.287 -0.155 0.000 0.819 115 K CB 2.974 35.394 32.500 -0.135 0.000 1.109 115 K HN 0.504 nan 8.250 nan 0.000 0.429 116 V N 1.594 121.448 119.914 -0.101 0.000 2.604 116 V HA 0.580 4.700 4.120 0.000 0.000 0.305 116 V C -1.217 174.888 176.094 0.019 0.000 1.043 116 V CA -0.585 61.715 62.300 0.000 0.000 0.888 116 V CB 1.947 33.843 31.823 0.121 0.000 0.995 116 V HN 0.463 nan 8.190 nan 0.000 0.429 117 V N 5.881 125.842 119.914 0.079 0.000 2.409 117 V HA 0.768 4.888 4.120 0.000 0.000 0.290 117 V C 0.651 176.838 176.094 0.156 0.000 1.017 117 V CA 0.151 62.503 62.300 0.086 0.000 0.841 117 V CB 1.326 33.173 31.823 0.041 0.000 1.003 117 V HN 1.186 nan 8.190 nan 0.000 0.426 118 G N 2.786 111.683 108.800 0.162 0.000 2.417 118 G HA2 0.698 4.658 3.960 0.000 0.000 0.320 118 G HA3 0.698 4.658 3.960 0.000 0.000 0.320 118 G C -0.229 174.812 174.900 0.235 0.000 1.204 118 G CA -0.283 44.953 45.100 0.226 0.000 0.923 118 G HN 0.755 nan 8.290 nan 0.000 0.466 119 T N -1.059 113.606 114.554 0.185 0.000 2.906 119 T HA 0.650 5.000 4.350 0.000 0.000 0.295 119 T C 0.845 175.521 174.700 -0.039 0.000 1.075 119 T CA 0.160 62.328 62.100 0.115 0.000 1.005 119 T CB 1.791 70.698 68.868 0.067 0.000 1.136 119 T HN 2.088 nan 8.240 nan 0.000 0.498 120 G N 0.557 109.367 108.800 0.017 0.000 2.143 120 G HA2 -0.196 3.765 3.960 0.000 0.000 0.249 120 G HA3 -0.196 3.765 3.960 0.000 0.000 0.249 120 G C -0.199 174.630 174.900 -0.118 0.000 0.981 120 G CA -0.280 44.783 45.100 -0.062 0.000 0.665 120 G HN 0.774 nan 8.290 nan 0.000 0.528 121 F N 1.663 121.670 119.950 0.094 0.000 2.472 121 F HA 0.445 4.972 4.527 0.000 0.000 0.364 121 F C -1.191 174.751 175.800 0.237 0.000 1.090 121 F CA -2.050 56.021 58.000 0.118 0.000 1.188 121 F CB 0.761 39.752 39.000 -0.015 0.000 1.105 121 F HN -0.101 nan 8.300 nan 0.000 0.536 122 P HA 0.129 nan 4.420 nan 0.000 0.270 122 P C 0.842 178.336 177.300 0.324 0.000 1.223 122 P CA 0.263 63.510 63.100 0.245 0.000 0.785 122 P CB 0.526 32.329 31.700 0.171 0.000 0.923 123 E N 1.384 121.681 120.200 0.162 0.000 2.130 123 E HA -0.243 4.108 4.350 0.000 0.000 0.196 123 E C 0.959 177.653 176.600 0.156 0.000 0.998 123 E CA 2.061 58.493 56.400 0.054 0.000 0.806 123 E CB -1.565 28.119 29.700 -0.027 0.000 0.738 123 E HN 0.782 nan 8.360 nan 0.000 0.459 124 D N -0.573 119.919 120.400 0.154 0.000 2.336 124 D HA 0.198 4.838 4.640 0.000 0.000 0.228 124 D C 0.706 177.090 176.300 0.140 0.000 1.120 124 D CA 0.405 54.483 54.000 0.130 0.000 0.839 124 D CB 0.068 40.916 40.800 0.080 0.000 0.932 124 D HN 0.255 nan 8.370 nan 0.000 0.509 125 S N -0.765 115.073 115.700 0.230 0.000 2.563 125 S HA 0.193 4.663 4.470 0.000 0.000 0.284 125 S C 1.943 176.468 174.600 -0.126 0.000 1.331 125 S CA -0.046 58.203 58.200 0.082 0.000 1.047 125 S CB 0.710 63.977 63.200 0.111 0.000 0.859 125 S HN 0.281 nan 8.310 nan 0.000 0.514 126 V N 5.966 125.655 119.914 -0.375 0.000 2.469 126 V HA -0.113 4.007 4.120 0.000 0.000 0.251 126 V C 1.999 177.786 176.094 -0.511 0.000 1.064 126 V CA 2.542 64.550 62.300 -0.486 0.000 1.066 126 V CB -1.250 30.093 31.823 -0.801 0.000 0.667 126 V HN 0.998 nan 8.190 nan 0.000 0.461 127 I N -4.159 115.985 120.570 -0.711 0.000 2.756 127 I HA -0.096 4.074 4.170 0.000 0.000 0.262 127 I C 1.925 177.697 176.117 -0.576 0.000 1.225 127 I CA 1.400 62.262 61.300 -0.730 0.000 1.472 127 I CB -0.569 36.803 38.000 -1.046 0.000 1.094 127 I HN 0.256 nan 8.210 nan 0.000 0.454 128 F N 0.296 120.149 119.950 -0.161 0.000 2.660 128 F HA 0.201 4.728 4.527 0.000 0.000 0.302 128 F C 1.891 177.643 175.800 -0.080 0.000 1.103 128 F CA -0.077 57.869 58.000 -0.089 0.000 1.340 128 F CB 0.341 39.305 39.000 -0.060 0.000 1.048 128 F HN 0.008 nan 8.300 nan 0.000 0.551 129 T N -1.141 113.417 114.554 0.006 0.000 3.016 129 T HA 0.160 4.510 4.350 0.000 0.000 0.271 129 T C 0.992 175.673 174.700 -0.032 0.000 0.968 129 T CA 1.105 63.203 62.100 -0.005 0.000 0.891 129 T CB -0.368 68.488 68.868 -0.020 0.000 1.149 129 T HN 0.373 nan 8.240 nan 0.000 0.524 130 D N 1.115 121.483 120.400 -0.053 0.000 3.059 130 D HA -0.193 4.447 4.640 0.000 0.000 0.220 130 D C 1.160 177.426 176.300 -0.056 0.000 1.169 130 D CA 1.249 55.229 54.000 -0.034 0.000 0.902 130 D CB -2.034 38.765 40.800 -0.002 0.000 1.116 130 D HN 0.337 nan 8.370 nan 0.000 0.417 131 K N -0.821 119.524 120.400 -0.091 0.000 2.305 131 K HA 0.277 4.597 4.320 0.000 0.000 0.199 131 K C 1.262 177.783 176.600 -0.131 0.000 1.047 131 K CA 0.155 56.386 56.287 -0.092 0.000 0.976 131 K CB 0.019 32.471 32.500 -0.080 0.000 0.765 131 K HN 0.757 nan 8.250 nan 0.000 0.474 132 I N 3.016 123.471 120.570 -0.191 0.000 2.662 132 I HA -0.074 4.097 4.170 0.000 0.000 0.285 132 I C 1.676 177.501 176.117 -0.487 0.000 1.161 132 I CA 0.204 61.334 61.300 -0.282 0.000 1.415 132 I CB 0.346 38.118 38.000 -0.380 0.000 1.385 132 I HN 0.051 nan 8.210 nan 0.000 0.552 133 I N 4.294 124.622 120.570 -0.403 0.000 3.939 133 I HA 0.276 4.446 4.170 0.000 0.000 0.313 133 I C 0.653 176.496 176.117 -0.456 0.000 1.274 133 I CA -0.104 60.953 61.300 -0.404 0.000 1.301 133 I CB 0.156 38.068 38.000 -0.147 0.000 1.105 133 I HN 0.621 nan 8.210 nan 0.000 0.427 134 R N 1.123 121.441 120.500 -0.302 0.000 2.712 134 R HA 0.561 4.901 4.340 0.000 0.000 0.272 134 R C -1.358 175.114 176.300 0.288 0.000 1.032 134 R CA -0.493 55.618 56.100 0.018 0.000 0.874 134 R CB 0.881 31.238 30.300 0.095 0.000 1.256 134 R HN 0.102 nan 8.270 nan 0.000 0.468 135 S N 0.924 116.867 115.700 0.405 0.000 2.565 135 S HA 0.527 4.997 4.470 0.000 0.000 0.290 135 S C -0.503 174.172 174.600 0.126 0.000 1.150 135 S CA -1.070 57.293 58.200 0.270 0.000 1.058 135 S CB 1.193 64.535 63.200 0.238 0.000 1.032 135 S HN 0.589 nan 8.310 nan 0.000 0.510 136 N N 0.477 119.197 118.700 0.033 0.000 2.502 136 N HA 0.585 5.326 4.740 0.000 0.000 0.280 136 N C -0.051 175.419 175.510 -0.066 0.000 1.223 136 N CA -0.609 52.455 53.050 0.023 0.000 0.966 136 N CB 1.160 39.688 38.487 0.067 0.000 1.203 136 N HN 0.866 nan 8.380 nan 0.000 0.565 137 A N 0.018 122.800 122.820 -0.064 0.000 2.406 137 A HA 0.478 4.799 4.320 0.000 0.000 0.243 137 A C 0.441 177.910 177.584 -0.192 0.000 1.082 137 A CA 0.048 51.975 52.037 -0.184 0.000 0.786 137 A CB -0.140 18.803 19.000 -0.095 0.000 1.029 137 A HN 0.720 nan 8.150 nan 0.000 0.495 138 T N -2.404 111.965 114.554 -0.309 0.000 2.896 138 T HA 0.621 4.971 4.350 0.000 0.000 0.297 138 T C -1.046 173.574 174.700 -0.132 0.000 1.108 138 T CA -0.675 61.284 62.100 -0.235 0.000 1.004 138 T CB 1.385 69.994 68.868 -0.431 0.000 1.159 138 T HN 0.798 nan 8.240 nan 0.000 0.499 139 V N 1.634 121.556 119.914 0.013 0.000 2.380 139 V HA 0.442 4.562 4.120 0.000 0.000 0.286 139 V C 0.016 176.187 176.094 0.129 0.000 1.015 139 V CA -0.761 61.618 62.300 0.131 0.000 0.834 139 V CB 1.146 33.124 31.823 0.258 0.000 1.009 139 V HN 1.049 nan 8.190 nan 0.000 0.428 140 E N 3.237 123.472 120.200 0.059 0.000 2.313 140 E HA 0.262 4.612 4.350 0.000 0.000 0.276 140 E C -0.626 176.080 176.600 0.177 0.000 1.031 140 E CA -0.516 55.974 56.400 0.149 0.000 0.857 140 E CB 0.750 30.476 29.700 0.044 0.000 1.040 140 E HN 0.811 nan 8.360 nan 0.000 0.408 141 H N 4.551 123.686 119.070 0.107 0.000 2.552 141 H HA 0.386 4.942 4.556 0.000 0.000 0.311 141 H C -1.158 174.124 175.328 -0.076 0.000 1.071 141 H CA -0.528 55.499 56.048 -0.034 0.000 1.307 141 H CB 0.474 30.273 29.762 0.062 0.000 1.416 141 H HN 0.357 nan 8.280 nan 0.000 0.464 142 L N 6.913 127.836 121.223 -0.499 0.000 2.362 142 L HA 0.361 4.701 4.340 0.000 0.000 0.275 142 L C -0.689 175.969 176.870 -0.354 0.000 0.998 142 L CA -0.802 53.873 54.840 -0.275 0.000 0.820 142 L CB 1.426 43.392 42.059 -0.155 0.000 1.270 142 L HN 0.813 nan 8.230 nan 0.000 0.415 143 H N 2.743 121.654 119.070 -0.265 0.000 2.996 143 H HA 0.545 5.101 4.556 0.000 0.000 0.368 143 H C -3.235 172.021 175.328 -0.120 0.000 1.185 143 H CA -2.413 53.508 56.048 -0.212 0.000 1.160 143 H CB 2.342 32.007 29.762 -0.162 0.000 1.820 143 H HN 0.223 nan 8.280 nan 0.000 0.547 144 P HA 0.127 nan 4.420 nan 0.000 0.284 144 P C 0.753 177.930 177.300 -0.205 0.000 1.253 144 P CA -0.561 62.392 63.100 -0.246 0.000 0.800 144 P CB 1.698 33.303 31.700 -0.158 0.000 0.961 145 M N 1.345 120.835 119.600 -0.182 0.000 2.514 145 M HA 0.370 4.850 4.480 0.000 0.000 0.258 145 M C 0.416 176.709 176.300 -0.011 0.000 1.159 145 M CA 0.859 56.125 55.300 -0.057 0.000 1.116 145 M CB 0.373 32.954 32.600 -0.031 0.000 1.333 145 M HN 0.316 nan 8.290 nan 0.000 0.487 146 G N -0.337 108.443 108.800 -0.033 0.000 2.815 146 G HA2 0.402 4.362 3.960 0.000 0.000 0.305 146 G HA3 0.402 4.362 3.960 0.000 0.000 0.305 146 G C -0.231 174.634 174.900 -0.058 0.000 1.277 146 G CA 0.173 45.258 45.100 -0.024 0.000 0.795 146 G HN 0.075 nan 8.290 nan 0.000 0.528 147 D N -0.877 119.493 120.400 -0.050 0.000 2.178 147 D HA -0.069 4.571 4.640 0.000 0.000 0.202 147 D C 1.688 177.930 176.300 -0.098 0.000 0.974 147 D CA 1.675 55.627 54.000 -0.079 0.000 0.841 147 D CB -0.347 40.422 40.800 -0.052 0.000 0.953 147 D HN 0.439 nan 8.370 nan 0.000 0.478 148 N N -1.625 117.057 118.700 -0.029 0.000 2.254 148 N HA 0.288 5.028 4.740 0.000 0.000 0.190 148 N C -0.700 174.883 175.510 0.121 0.000 1.107 148 N CA -0.089 52.987 53.050 0.045 0.000 0.869 148 N CB 1.977 40.521 38.487 0.095 0.000 0.983 148 N HN 0.271 nan 8.380 nan 0.000 0.487 149 V N 1.623 121.562 119.914 0.042 0.000 2.588 149 V HA 0.380 4.501 4.120 0.000 0.000 0.304 149 V C -1.029 175.045 176.094 -0.033 0.000 1.042 149 V CA -0.841 61.518 62.300 0.099 0.000 0.877 149 V CB 2.275 34.159 31.823 0.102 0.000 0.996 149 V HN -0.026 nan 8.190 nan 0.000 0.425 150 L N 5.019 126.268 121.223 0.043 0.000 2.322 150 L HA 0.644 4.984 4.340 0.000 0.000 0.281 150 L C -0.212 176.595 176.870 -0.104 0.000 1.014 150 L CA -0.233 54.567 54.840 -0.066 0.000 0.815 150 L CB 1.959 44.042 42.059 0.039 0.000 1.247 150 L HN 0.464 nan 8.230 nan 0.000 0.421 151 V N 3.124 122.854 119.914 -0.307 0.000 2.394 151 V HA 0.809 4.930 4.120 0.000 0.000 0.282 151 V C 0.543 176.566 176.094 -0.118 0.000 1.031 151 V CA -0.582 61.500 62.300 -0.363 0.000 0.881 151 V CB 1.302 32.832 31.823 -0.489 0.000 0.982 151 V HN 0.861 nan 8.190 nan 0.000 0.451 152 G N 2.238 111.022 108.800 -0.027 0.000 2.453 152 G HA2 0.634 4.594 3.960 0.000 0.000 0.323 152 G HA3 0.634 4.594 3.960 0.000 0.000 0.323 152 G C -0.888 174.072 174.900 0.100 0.000 1.198 152 G CA -0.557 44.604 45.100 0.102 0.000 0.959 152 G HN 0.750 nan 8.290 nan 0.000 0.482 153 S N 0.082 115.875 115.700 0.155 0.000 2.614 153 S HA 0.767 5.237 4.470 0.000 0.000 0.275 153 S C -1.230 173.459 174.600 0.149 0.000 1.161 153 S CA -0.836 57.401 58.200 0.061 0.000 0.969 153 S CB 0.406 63.631 63.200 0.042 0.000 1.059 153 S HN 1.215 nan 8.310 nan 0.000 0.482 154 F N 2.159 122.089 119.950 -0.032 0.000 2.619 154 F HA 0.925 5.452 4.527 0.001 0.000 0.308 154 F C -0.498 175.184 175.800 -0.196 0.000 1.097 154 F CA -1.098 56.846 58.000 -0.092 0.000 0.953 154 F CB 0.902 39.841 39.000 -0.101 0.000 1.287 154 F HN 0.656 nan 8.300 nan 0.000 0.446 155 A N 3.001 125.801 122.820 -0.033 0.000 2.295 155 A HA 0.903 5.224 4.320 0.000 0.000 0.318 155 A C -0.643 176.806 177.584 -0.226 0.000 1.134 155 A CA -0.837 51.068 52.037 -0.220 0.000 0.827 155 A CB 1.221 20.111 19.000 -0.183 0.000 1.136 155 A HN 1.002 nan 8.150 nan 0.000 0.493 156 R N -0.211 119.942 120.500 -0.579 0.000 2.668 156 R HA 0.613 4.953 4.340 0.000 0.000 0.272 156 R C -1.075 174.835 176.300 -0.651 0.000 1.019 156 R CA -0.011 55.690 56.100 -0.665 0.000 0.894 156 R CB 2.068 31.774 30.300 -0.990 0.000 1.228 156 R HN 0.940 nan 8.270 nan 0.000 0.460 157 T N -0.392 113.932 114.554 -0.383 0.000 2.907 157 T HA 0.610 4.960 4.350 0.000 0.000 0.292 157 T C -0.740 173.867 174.700 -0.155 0.000 1.043 157 T CA -0.640 61.371 62.100 -0.148 0.000 1.003 157 T CB 1.074 69.958 68.868 0.026 0.000 1.084 157 T HN 0.245 nan 8.240 nan 0.000 0.483 158 F N 0.829 120.978 119.950 0.332 0.000 2.443 158 F HA 0.597 5.124 4.527 0.000 0.000 0.335 158 F C 0.954 176.893 175.800 0.231 0.000 1.104 158 F CA -0.880 57.290 58.000 0.283 0.000 1.013 158 F CB 2.066 41.257 39.000 0.319 0.000 1.136 158 F HN 0.534 nan 8.300 nan 0.000 0.470 159 S N 3.282 119.142 115.700 0.267 0.000 2.545 159 S HA 0.553 5.023 4.470 0.000 0.000 0.275 159 S C -0.224 174.372 174.600 -0.007 0.000 1.299 159 S CA -0.623 57.583 58.200 0.010 0.000 1.048 159 S CB 0.456 63.624 63.200 -0.052 0.000 0.938 159 S HN 0.362 nan 8.310 nan 0.000 0.496 160 L N 2.869 124.044 121.223 -0.080 0.000 2.352 160 L HA 0.503 4.844 4.340 0.000 0.000 0.269 160 L C 1.819 178.638 176.870 -0.086 0.000 1.034 160 L CA -0.788 54.014 54.840 -0.064 0.000 0.806 160 L CB 0.646 42.686 42.059 -0.031 0.000 1.244 160 L HN 0.654 nan 8.230 nan 0.000 0.447 161 R N 0.805 121.261 120.500 -0.073 0.000 2.105 161 R HA -0.185 4.155 4.340 0.000 0.000 0.239 161 R C 1.532 177.802 176.300 -0.050 0.000 1.135 161 R CA 2.072 58.137 56.100 -0.059 0.000 0.967 161 R CB -0.042 30.230 30.300 -0.047 0.000 0.861 161 R HN 0.875 nan 8.270 nan 0.000 0.442 162 D N -2.007 118.365 120.400 -0.047 0.000 2.312 162 D HA -0.029 4.611 4.640 0.000 0.000 0.211 162 D C 1.173 177.443 176.300 -0.051 0.000 0.964 162 D CA 1.341 55.319 54.000 -0.037 0.000 0.877 162 D CB 0.215 41.002 40.800 -0.022 0.000 0.924 162 D HN 0.414 nan 8.370 nan 0.000 0.515 163 G N -0.924 107.823 108.800 -0.089 0.000 2.296 163 G HA2 -0.103 3.858 3.960 0.000 0.000 0.188 163 G HA3 -0.103 3.858 3.960 0.000 0.000 0.188 163 G C 0.703 175.460 174.900 -0.238 0.000 1.000 163 G CA 0.123 45.143 45.100 -0.133 0.000 0.672 163 G HN 0.748 nan 8.290 nan 0.000 0.483 164 G N -0.733 107.964 108.800 -0.171 0.000 2.525 164 G HA2 0.534 4.494 3.960 0.000 0.000 0.276 164 G HA3 0.534 4.494 3.960 0.000 0.000 0.276 164 G C -0.589 174.114 174.900 -0.328 0.000 1.388 164 G CA -0.474 44.537 45.100 -0.148 0.000 1.050 164 G HN 0.393 nan 8.290 nan 0.000 0.520 165 Y N -2.171 118.210 120.300 0.136 0.000 2.477 165 Y HA 0.435 4.986 4.550 0.000 0.000 0.347 165 Y C -1.097 174.979 175.900 0.294 0.000 0.981 165 Y CA -0.708 57.503 58.100 0.185 0.000 1.033 165 Y CB 2.508 41.043 38.460 0.125 0.000 1.245 165 Y HN 0.511 nan 8.280 nan 0.000 0.455 166 Y N 2.961 123.500 120.300 0.397 0.000 2.328 166 Y HA 0.595 5.145 4.550 0.000 0.000 0.336 166 Y C -0.429 175.762 175.900 0.485 0.000 0.960 166 Y CA -1.123 57.224 58.100 0.412 0.000 1.134 166 Y CB 1.272 39.977 38.460 0.408 0.000 1.166 166 Y HN 0.551 nan 8.280 nan 0.000 0.464 167 S N 6.671 122.393 115.700 0.037 0.000 2.568 167 S HA 0.902 5.373 4.470 0.000 0.000 0.302 167 S C -1.047 173.505 174.600 -0.080 0.000 1.082 167 S CA -0.516 57.667 58.200 -0.028 0.000 1.009 167 S CB 1.541 64.712 63.200 -0.048 0.000 1.069 167 S HN 0.715 nan 8.310 nan 0.000 0.500 168 F N -0.330 119.377 119.950 -0.407 0.000 2.715 168 F HA 0.857 5.384 4.527 0.000 0.000 0.318 168 F C -1.157 174.395 175.800 -0.414 0.000 1.141 168 F CA -1.440 56.222 58.000 -0.563 0.000 0.950 168 F CB 1.348 39.592 39.000 -1.260 0.000 1.374 168 F HN 0.609 nan 8.300 nan 0.000 0.477 169 V N -0.211 119.517 119.914 -0.310 0.000 2.789 169 V HA 0.888 5.009 4.120 0.000 0.000 0.311 169 V C -1.480 174.416 176.094 -0.331 0.000 1.073 169 V CA -0.968 61.121 62.300 -0.351 0.000 0.921 169 V CB 1.184 32.876 31.823 -0.218 0.000 1.009 169 V HN 0.871 nan 8.190 nan 0.000 0.426 170 V N 3.086 122.684 119.914 -0.528 0.000 2.531 170 V HA 0.562 4.682 4.120 0.000 0.000 0.301 170 V C -0.977 174.889 176.094 -0.380 0.000 1.034 170 V CA -0.319 61.670 62.300 -0.518 0.000 0.865 170 V CB 1.728 32.933 31.823 -1.030 0.000 0.995 170 V HN 1.016 nan 8.190 nan 0.000 0.424 171 D N 2.878 123.184 120.400 -0.157 0.000 2.308 171 D HA 0.553 5.194 4.640 0.000 0.000 0.242 171 D C -0.647 175.695 176.300 0.070 0.000 1.059 171 D CA -0.127 53.854 54.000 -0.032 0.000 0.830 171 D CB 2.300 43.121 40.800 0.035 0.000 1.161 171 D HN 0.489 nan 8.370 nan 0.000 0.494 172 S N 1.116 116.871 115.700 0.093 0.000 2.536 172 S HA 0.468 4.938 4.470 0.000 0.000 0.298 172 S C -0.856 173.814 174.600 0.118 0.000 1.083 172 S CA -0.694 57.605 58.200 0.165 0.000 0.995 172 S CB 1.502 64.814 63.200 0.187 0.000 1.058 172 S HN 0.382 nan 8.310 nan 0.000 0.488 173 H N 1.086 120.236 119.070 0.133 0.000 2.906 173 H HA 0.426 4.982 4.556 0.000 0.000 0.324 173 H C -0.961 174.472 175.328 0.176 0.000 0.973 173 H CA -0.219 55.910 56.048 0.135 0.000 1.321 173 H CB 0.846 30.671 29.762 0.104 0.000 1.535 173 H HN 0.394 nan 8.280 nan 0.000 0.518 174 M N 2.531 122.293 119.600 0.269 0.000 2.055 174 M HA 0.324 4.804 4.480 0.000 0.000 0.347 174 M C 0.194 176.705 176.300 0.352 0.000 1.123 174 M CA -0.114 55.379 55.300 0.320 0.000 1.035 174 M CB 0.504 33.380 32.600 0.460 0.000 1.484 174 M HN 0.853 nan 8.290 nan 0.000 0.428 175 H N 3.427 122.649 119.070 0.253 0.000 2.597 175 H HA 0.607 5.163 4.556 0.000 0.000 0.303 175 H C -1.366 174.093 175.328 0.219 0.000 1.057 175 H CA -0.708 55.499 56.048 0.265 0.000 1.261 175 H CB 0.350 30.225 29.762 0.189 0.000 1.397 175 H HN 0.601 nan 8.280 nan 0.000 0.461 176 F N 1.901 121.942 119.950 0.153 0.000 2.377 176 F HA 0.358 4.885 4.527 0.000 0.000 0.328 176 F C 1.300 177.174 175.800 0.123 0.000 1.094 176 F CA -0.629 57.468 58.000 0.162 0.000 1.093 176 F CB 2.016 41.064 39.000 0.081 0.000 1.214 176 F HN 0.509 nan 8.300 nan 0.000 0.518 177 K N 0.985 121.559 120.400 0.289 0.000 2.067 177 K HA 0.157 4.477 4.320 0.000 0.000 0.203 177 K C 1.087 177.787 176.600 0.166 0.000 1.048 177 K CA 1.220 57.620 56.287 0.189 0.000 0.954 177 K CB -0.213 32.378 32.500 0.151 0.000 0.737 177 K HN 0.627 nan 8.250 nan 0.000 0.444 178 S N 0.179 115.992 115.700 0.187 0.000 2.422 178 S HA 0.695 5.165 4.470 0.000 0.000 0.226 178 S C -0.442 174.222 174.600 0.107 0.000 1.242 178 S CA -0.169 58.106 58.200 0.126 0.000 1.231 178 S CB -0.363 62.901 63.200 0.106 0.000 1.067 178 S HN 0.336 nan 8.310 nan 0.000 0.462 179 A N 1.272 124.141 122.820 0.082 0.000 2.433 179 A HA -0.044 4.276 4.320 0.000 0.000 0.685 179 A C 0.228 177.759 177.584 -0.089 0.000 0.139 179 A CA 0.348 52.377 52.037 -0.012 0.000 0.035 179 A CB -1.896 17.089 19.000 -0.026 0.000 3.969 179 A HN 1.834 nan 8.150 nan 0.000 0.547 180 I N 0.842 121.243 120.570 -0.281 0.000 2.638 180 I HA 0.476 4.646 4.170 0.000 0.000 0.286 180 I C 0.809 176.739 176.117 -0.311 0.000 1.088 180 I CA -0.449 60.561 61.300 -0.483 0.000 1.397 180 I CB 0.611 38.076 38.000 -0.891 0.000 1.414 180 I HN 0.847 nan 8.210 nan 0.000 0.566 181 H N 6.607 125.430 119.070 -0.411 0.000 3.092 181 H HA 0.029 4.585 4.556 0.000 0.000 0.332 181 H C -1.914 173.222 175.328 -0.320 0.000 1.029 181 H CA -0.071 55.708 56.048 -0.448 0.000 1.376 181 H CB 0.505 29.939 29.762 -0.547 0.000 1.329 181 H HN 0.425 nan 8.280 nan 0.000 0.598 182 P HA -0.102 nan 4.420 nan 0.000 0.302 182 P C -1.036 176.219 177.300 -0.076 0.000 1.472 182 P CA 1.178 64.103 63.100 -0.292 0.000 0.748 182 P CB 0.074 31.546 31.700 -0.380 0.000 1.560 183 S N 0.195 115.900 115.700 0.007 0.000 2.356 183 S HA 0.229 4.700 4.470 0.000 0.000 0.171 183 S C -0.184 174.393 174.600 -0.038 0.000 1.399 183 S CA -0.570 57.659 58.200 0.049 0.000 1.225 183 S CB -0.019 63.322 63.200 0.235 0.000 1.271 183 S HN 0.053 nan 8.310 nan 0.000 0.427 184 I N 2.214 122.724 120.570 -0.100 0.000 2.813 184 I HA -0.285 3.886 4.170 0.000 0.000 0.126 184 I C 0.155 176.233 176.117 -0.066 0.000 0.891 184 I CA 1.097 62.338 61.300 -0.098 0.000 2.783 184 I CB -1.369 36.539 38.000 -0.152 0.000 0.630 184 I HN 0.596 nan 8.210 nan 0.000 0.351 189 G N -0.095 108.685 108.800 -0.033 0.000 2.342 189 G HA2 0.685 4.645 3.960 0.000 0.000 0.297 189 G HA3 0.685 4.645 3.960 0.000 0.000 0.297 189 G C -3.096 171.699 174.900 -0.176 0.000 1.313 189 G CA -0.316 44.740 45.100 -0.073 0.000 0.830 189 G HN 0.230 nan 8.290 nan 0.000 0.506 190 P HA 0.410 nan 4.420 nan 0.000 0.274 190 P C -0.455 176.419 177.300 -0.710 0.000 1.237 190 P CA -0.160 62.547 63.100 -0.654 0.000 0.793 190 P CB 0.862 31.855 31.700 -1.179 0.000 0.977 191 M N 0.974 120.147 119.600 -0.712 0.000 2.478 191 M HA 0.401 4.881 4.480 0.000 0.000 0.327 191 M C -0.445 175.303 176.300 -0.920 0.000 1.187 191 M CA -0.376 54.511 55.300 -0.687 0.000 1.022 191 M CB 0.981 33.364 32.600 -0.362 0.000 1.629 191 M HN 0.263 nan 8.290 nan 0.000 0.461 192 F N 0.742 120.316 119.950 -0.627 0.000 2.482 192 F HA 0.617 5.144 4.527 0.000 0.000 0.331 192 F C 0.186 175.581 175.800 -0.675 0.000 1.115 192 F CA -0.844 56.713 58.000 -0.738 0.000 0.955 192 F CB 1.690 39.929 39.000 -1.269 0.000 1.136 192 F HN 0.590 nan 8.300 nan 0.000 0.452 193 A N 4.237 126.947 122.820 -0.184 0.000 2.293 193 A HA 0.524 4.844 4.320 0.000 0.000 0.312 193 A C -1.281 176.334 177.584 0.051 0.000 1.309 193 A CA -0.497 51.468 52.037 -0.119 0.000 0.839 193 A CB 0.017 18.880 19.000 -0.229 0.000 1.155 193 A HN 0.664 nan 8.150 nan 0.000 0.501 194 F N 3.369 123.404 119.950 0.143 0.000 2.456 194 F HA 0.599 5.126 4.527 0.000 0.000 0.358 194 F C 0.455 176.279 175.800 0.040 0.000 1.095 194 F CA 0.204 58.297 58.000 0.154 0.000 1.216 194 F CB 0.582 39.739 39.000 0.260 0.000 1.125 194 F HN 0.579 nan 8.300 nan 0.000 0.549 195 R N 5.585 125.621 120.500 -0.773 0.000 2.725 195 R HA 0.627 4.967 4.340 0.000 0.000 0.277 195 R C -1.208 174.620 176.300 -0.787 0.000 0.987 195 R CA -1.210 54.513 56.100 -0.627 0.000 0.901 195 R CB 2.655 32.718 30.300 -0.395 0.000 1.207 195 R HN 0.807 nan 8.270 nan 0.000 0.463 196 R N -0.422 119.831 120.500 -0.412 0.000 2.707 196 R HA 0.670 5.010 4.340 0.000 0.000 0.272 196 R C -1.044 175.274 176.300 0.030 0.000 1.011 196 R CA -0.992 54.992 56.100 -0.192 0.000 0.893 196 R CB 1.528 31.752 30.300 -0.127 0.000 1.233 196 R HN 0.376 nan 8.270 nan 0.000 0.464 197 V N -1.744 118.215 119.914 0.076 0.000 2.864 197 V HA 0.627 4.747 4.120 0.000 0.000 0.314 197 V C -0.705 175.478 176.094 0.148 0.000 1.073 197 V CA -0.920 61.459 62.300 0.132 0.000 0.956 197 V CB 2.170 34.086 31.823 0.155 0.000 1.023 197 V HN 0.790 nan 8.190 nan 0.000 0.435 198 E N 1.843 122.125 120.200 0.137 0.000 2.158 198 E HA 0.542 4.893 4.350 0.000 0.000 0.271 198 E C -1.044 175.582 176.600 0.044 0.000 0.911 198 E CA -0.259 56.204 56.400 0.106 0.000 0.767 198 E CB 2.417 32.186 29.700 0.115 0.000 1.120 198 E HN 0.871 nan 8.360 nan 0.000 0.405 199 E N 2.261 122.462 120.200 0.001 0.000 2.199 199 E HA 0.471 4.821 4.350 0.000 0.000 0.269 199 E C -0.517 175.903 176.600 -0.301 0.000 0.899 199 E CA -0.609 55.649 56.400 -0.236 0.000 0.772 199 E CB 1.634 31.195 29.700 -0.232 0.000 1.155 199 E HN 0.276 nan 8.360 nan 0.000 0.408 200 L N 0.645 121.594 121.223 -0.456 0.000 2.490 200 L HA 0.561 4.901 4.340 0.000 0.000 0.256 200 L C -1.081 175.666 176.870 -0.204 0.000 1.089 200 L CA -1.007 53.687 54.840 -0.243 0.000 0.916 200 L CB 0.330 42.338 42.059 -0.086 0.000 1.188 200 L HN 0.402 nan 8.230 nan 0.000 0.476 201 H N 1.042 120.012 119.070 -0.166 0.000 2.524 201 H HA 0.705 5.261 4.556 0.000 0.000 0.353 201 H C -0.067 175.175 175.328 -0.143 0.000 1.136 201 H CA -0.648 55.260 56.048 -0.233 0.000 1.193 201 H CB 2.304 31.754 29.762 -0.521 0.000 1.558 201 H HN 0.714 nan 8.280 nan 0.000 0.515 202 S N 1.173 116.884 115.700 0.017 0.000 2.786 202 S HA 0.231 4.701 4.470 0.000 0.000 0.307 202 S C 0.870 175.422 174.600 -0.081 0.000 1.121 202 S CA -0.850 57.339 58.200 -0.019 0.000 0.975 202 S CB 1.246 64.434 63.200 -0.020 0.000 1.220 202 S HN 0.460 nan 8.310 nan 0.000 0.550 203 N N 0.800 119.444 118.700 -0.093 0.000 2.550 203 N HA 0.040 4.780 4.740 0.000 0.000 0.186 203 N C 1.289 176.700 175.510 -0.164 0.000 1.110 203 N CA 1.376 54.330 53.050 -0.160 0.000 0.912 203 N CB -0.308 38.096 38.487 -0.138 0.000 0.968 203 N HN 0.854 nan 8.380 nan 0.000 0.448 204 T N -4.469 110.021 114.554 -0.108 0.000 2.987 204 T HA 0.291 4.641 4.350 0.000 0.000 0.248 204 T C 0.655 175.315 174.700 -0.068 0.000 0.997 204 T CA 0.169 62.217 62.100 -0.086 0.000 1.013 204 T CB 0.184 69.018 68.868 -0.056 0.000 1.077 204 T HN 0.113 nan 8.240 nan 0.000 0.483 205 E N 1.647 121.815 120.200 -0.054 0.000 2.216 205 E HA 0.717 5.067 4.350 0.000 0.000 0.260 205 E C -0.895 175.703 176.600 -0.002 0.000 0.880 205 E CA -0.914 55.471 56.400 -0.026 0.000 0.765 205 E CB 0.866 30.559 29.700 -0.011 0.000 1.174 205 E HN 0.519 nan 8.360 nan 0.000 0.417 206 L N 1.048 122.277 121.223 0.011 0.000 2.330 206 L HA 0.984 5.324 4.340 0.000 0.000 0.271 206 L C 0.584 177.554 176.870 0.167 0.000 1.013 206 L CA -1.347 53.561 54.840 0.114 0.000 0.816 206 L CB 2.314 44.302 42.059 -0.118 0.000 1.287 206 L HN 0.731 nan 8.230 nan 0.000 0.435 207 G N 2.183 111.141 108.800 0.263 0.000 2.731 207 G HA2 0.692 4.652 3.960 0.000 0.000 0.298 207 G HA3 0.692 4.652 3.960 0.000 0.000 0.298 207 G C -1.304 173.646 174.900 0.084 0.000 1.424 207 G CA -0.440 44.727 45.100 0.112 0.000 1.029 207 G HN 0.659 nan 8.290 nan 0.000 0.518 208 I N -0.831 119.794 120.570 0.093 0.000 2.689 208 I HA 0.860 5.030 4.170 0.000 0.000 0.299 208 I C -1.070 175.062 176.117 0.025 0.000 1.059 208 I CA -1.430 59.917 61.300 0.080 0.000 1.055 208 I CB 2.537 40.636 38.000 0.165 0.000 1.243 208 I HN 0.220 nan 8.210 nan 0.000 0.425 209 V N 3.652 123.574 119.914 0.015 0.000 2.448 209 V HA 0.485 4.605 4.120 0.000 0.000 0.295 209 V C -0.360 175.713 176.094 -0.036 0.000 1.025 209 V CA -0.355 61.915 62.300 -0.049 0.000 0.859 209 V CB 1.440 33.246 31.823 -0.028 0.000 0.988 209 V HN 0.875 nan 8.190 nan 0.000 0.431 210 E N 3.197 123.322 120.200 -0.126 0.000 2.222 210 E HA 0.567 4.917 4.350 0.000 0.000 0.267 210 E C -1.937 174.519 176.600 -0.241 0.000 0.884 210 E CA -0.615 55.745 56.400 -0.067 0.000 0.764 210 E CB 1.776 31.494 29.700 0.030 0.000 1.169 210 E HN 0.618 nan 8.360 nan 0.000 0.413 211 Y N 1.865 122.157 120.300 -0.014 0.000 2.377 211 Y HA 0.332 4.882 4.550 0.000 0.000 0.339 211 Y C -0.257 175.534 175.900 -0.181 0.000 1.011 211 Y CA -0.547 57.515 58.100 -0.065 0.000 1.093 211 Y CB 2.050 40.552 38.460 0.070 0.000 1.201 211 Y HN 0.379 nan 8.280 nan 0.000 0.455 212 Q N 3.705 123.382 119.800 -0.205 0.000 2.274 212 Q HA 0.426 4.767 4.340 0.000 0.000 0.268 212 Q C -1.678 174.094 176.000 -0.380 0.000 1.015 212 Q CA -0.798 54.880 55.803 -0.208 0.000 0.775 212 Q CB 2.353 31.039 28.738 -0.087 0.000 1.256 212 Q HN 0.650 nan 8.270 nan 0.000 0.442 213 H N 0.804 119.995 119.070 0.202 0.000 2.823 213 H HA 0.536 5.093 4.556 0.000 0.000 0.332 213 H C -0.906 174.514 175.328 0.153 0.000 0.980 213 H CA -0.541 55.616 56.048 0.182 0.000 1.286 213 H CB 1.697 31.592 29.762 0.223 0.000 1.541 213 H HN 0.750 nan 8.280 nan 0.000 0.521 214 A N 3.745 126.548 122.820 -0.028 0.000 2.293 214 A HA 0.747 5.067 4.320 0.000 0.000 0.302 214 A C -0.639 176.911 177.584 -0.058 0.000 1.119 214 A CA -0.427 51.425 52.037 -0.308 0.000 0.823 214 A CB 0.288 18.538 19.000 -1.250 0.000 1.097 214 A HN 0.609 nan 8.150 nan 0.000 0.491 215 F N -1.334 118.502 119.950 -0.189 0.000 2.693 215 F HA 0.615 5.142 4.527 0.000 0.000 0.309 215 F C 0.216 175.985 175.800 -0.051 0.000 1.129 215 F CA -0.982 56.950 58.000 -0.113 0.000 0.948 215 F CB 1.473 40.442 39.000 -0.052 0.000 1.315 215 F HN 0.444 nan 8.300 nan 0.000 0.447 216 K N -0.133 120.293 120.400 0.044 0.000 2.287 216 K HA 0.170 4.490 4.320 0.000 0.000 0.199 216 K C -0.039 176.734 176.600 0.288 0.000 1.061 216 K CA 1.199 57.516 56.287 0.050 0.000 0.976 216 K CB 0.624 33.070 32.500 -0.091 0.000 0.898 216 K HN 0.848 nan 8.250 nan 0.000 0.492 217 T N 1.026 115.770 114.554 0.316 0.000 2.886 217 T HA 0.467 4.817 4.350 0.000 0.000 0.292 217 T C -2.546 172.265 174.700 0.184 0.000 1.012 217 T CA -1.721 60.526 62.100 0.245 0.000 0.982 217 T CB 2.286 71.219 68.868 0.109 0.000 1.018 217 T HN -0.136 nan 8.240 nan 0.000 0.451 218 P HA 0.000 nan 4.420 nan 0.000 0.216 218 P CA 0.000 62.905 63.100 -0.325 0.000 0.800 218 P CB 0.000 31.468 31.700 -0.386 0.000 0.726