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 1ofz_1_A DATA FIRST_RESID 1 DATA SEQUENCE PTEFLYTSKI AAISWAATGG RQQRVYFQDL NGKIREAQRG GDNPWTGGSS DATA SEQUENCE QNVIGEAKLF SPLAAVTWKS AQGIQIRVYC VNKDNILSEF VYDGSKWITG DATA SEQUENCE QLGSVGVKVG SNSKLAALQW GGSESAPPNI RVYYQKSNLS GSSIHEYVWS DATA SEQUENCE GKWTAGASFG STAPGTGIGA TAIGPGRLRI YYQATDNKIR EHCWDSNSWY DATA SEQUENCE VGGFSASASA GVSIAAISWG STPNIRVYWQ KGREELYEAA YGGSWNTPGQ DATA SEQUENCE IKDASRPTPS LPDTFIAANS SGNIDISVFF QASGVSLQQW QWISGKGWSI DATA SEQUENCE GAVVPTGTPA GW 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.118 177.300 -0.303 0.000 1.155 1 P CA 0.000 62.816 63.100 -0.474 0.000 0.800 1 P CB 0.000 31.241 31.700 -0.765 0.000 0.726 2 T N -3.583 110.858 114.554 -0.188 0.000 2.742 2 T HA 0.536 4.886 4.350 0.000 0.000 0.282 2 T C 0.200 174.884 174.700 -0.027 0.000 1.025 2 T CA -0.558 61.491 62.100 -0.085 0.000 1.020 2 T CB 1.842 70.688 68.868 -0.036 0.000 1.317 2 T HN 0.422 nan 8.240 nan 0.000 0.538 3 E N -0.391 119.833 120.200 0.040 0.000 2.463 3 E HA 0.226 4.576 4.350 0.000 0.000 0.193 3 E C -0.512 176.212 176.600 0.208 0.000 1.041 3 E CA -0.394 56.058 56.400 0.088 0.000 0.879 3 E CB 0.162 29.907 29.700 0.075 0.000 0.997 3 E HN 0.402 nan 8.360 nan 0.000 0.478 4 F N 2.256 122.212 119.950 0.010 0.000 2.502 4 F HA 0.118 4.646 4.527 0.000 0.000 0.371 4 F C 0.076 175.914 175.800 0.063 0.000 1.083 4 F CA -1.670 56.349 58.000 0.032 0.000 1.174 4 F CB 0.135 39.045 39.000 -0.150 0.000 1.096 4 F HN -0.067 nan 8.300 nan 0.000 0.545 5 L N 8.946 130.365 121.223 0.326 0.000 2.477 5 L HA 0.061 4.401 4.340 0.000 0.000 0.272 5 L C -0.946 175.899 176.870 -0.041 0.000 1.157 5 L CA -0.066 54.827 54.840 0.088 0.000 0.889 5 L CB -0.271 41.785 42.059 -0.006 0.000 1.158 5 L HN 0.523 nan 8.230 nan 0.000 0.473 6 Y N 5.739 125.988 120.300 -0.086 0.000 2.544 6 Y HA 0.277 4.827 4.550 0.000 0.000 0.330 6 Y C 1.254 177.219 175.900 0.108 0.000 1.136 6 Y CA 0.271 58.311 58.100 -0.100 0.000 1.417 6 Y CB 0.089 38.523 38.460 -0.042 0.000 1.229 6 Y HN 0.968 nan 8.280 nan 0.000 0.532 7 T N 0.995 115.279 114.554 -0.450 0.000 5.383 7 T HA -0.238 4.112 4.350 0.000 0.000 0.279 7 T C 0.144 175.014 174.700 0.284 0.000 1.930 7 T CA 0.612 62.612 62.100 -0.166 0.000 3.248 7 T CB -2.318 66.376 68.868 -0.290 0.000 1.367 7 T HN 1.008 nan 8.240 nan 0.000 1.030 8 S N 1.009 116.804 115.700 0.158 0.000 2.558 8 S HA 0.397 4.867 4.470 0.000 0.000 0.291 8 S C 0.551 175.338 174.600 0.311 0.000 1.306 8 S CA -0.043 58.290 58.200 0.222 0.000 1.056 8 S CB 0.423 63.821 63.200 0.329 0.000 0.836 8 S HN 0.639 nan 8.310 nan 0.000 0.504 9 K N 2.803 123.287 120.400 0.140 0.000 2.120 9 K HA 0.611 4.931 4.320 0.000 0.000 0.245 9 K C -0.354 176.393 176.600 0.245 0.000 1.024 9 K CA -0.012 56.315 56.287 0.066 0.000 0.906 9 K CB 0.418 32.813 32.500 -0.175 0.000 1.051 9 K HN 0.587 nan 8.250 nan 0.000 0.491 10 I N 0.095 120.818 120.570 0.255 0.000 2.769 10 I HA 0.599 4.769 4.170 0.000 0.000 0.298 10 I C -1.111 175.144 176.117 0.230 0.000 1.128 10 I CA -1.160 60.296 61.300 0.261 0.000 1.031 10 I CB 2.394 40.571 38.000 0.295 0.000 1.235 10 I HN 0.564 nan 8.210 nan 0.000 0.423 11 A N 3.529 126.477 122.820 0.214 0.000 2.515 11 A HA 0.996 5.316 4.320 0.000 0.000 0.298 11 A C -1.361 176.363 177.584 0.234 0.000 1.059 11 A CA -0.522 51.673 52.037 0.264 0.000 0.698 11 A CB 1.984 21.160 19.000 0.293 0.000 1.289 11 A HN 0.940 nan 8.150 nan 0.000 0.404 12 A N 1.124 124.104 122.820 0.267 0.000 2.549 12 A HA 0.850 5.170 4.320 0.000 0.000 0.297 12 A C -0.676 177.126 177.584 0.363 0.000 1.061 12 A CA -0.229 51.937 52.037 0.214 0.000 0.690 12 A CB 0.910 19.967 19.000 0.096 0.000 1.287 12 A HN 1.979 nan 8.150 nan 0.000 0.402 13 I N -1.360 119.441 120.570 0.385 0.000 3.174 13 I HA 0.953 5.123 4.170 0.000 0.000 0.313 13 I C -0.482 175.881 176.117 0.409 0.000 1.155 13 I CA -0.836 60.729 61.300 0.441 0.000 0.977 13 I CB 2.506 40.814 38.000 0.513 0.000 1.248 13 I HN 0.945 nan 8.210 nan 0.000 0.453 14 S N 1.279 117.241 115.700 0.438 0.000 2.558 14 S HA 0.707 5.177 4.470 0.000 0.000 0.277 14 S C -1.724 173.127 174.600 0.418 0.000 1.143 14 S CA -0.783 57.585 58.200 0.280 0.000 0.865 14 S CB 0.815 64.110 63.200 0.159 0.000 1.102 14 S HN 1.177 nan 8.310 nan 0.000 0.454 15 W N 0.661 122.026 121.300 0.108 0.000 3.107 15 W HA 0.895 5.555 4.660 0.000 0.000 0.331 15 W C -0.560 175.996 176.519 0.062 0.000 1.204 15 W CA -1.041 56.362 57.345 0.097 0.000 1.184 15 W CB 0.892 30.410 29.460 0.096 0.000 1.421 15 W HN 0.940 nan 8.180 nan 0.000 0.544 16 A N 1.896 124.856 122.820 0.234 0.000 2.425 16 A HA 0.787 5.107 4.320 0.000 0.000 0.249 16 A C -0.174 177.514 177.584 0.174 0.000 1.084 16 A CA 0.291 52.398 52.037 0.116 0.000 0.781 16 A CB -0.030 19.046 19.000 0.127 0.000 1.019 16 A HN 1.711 nan 8.150 nan 0.000 0.490 17 A N 1.381 124.236 122.820 0.059 0.000 2.606 17 A HA 0.746 5.066 4.320 0.000 0.000 0.293 17 A C -0.013 177.593 177.584 0.036 0.000 1.082 17 A CA -0.147 51.947 52.037 0.096 0.000 0.685 17 A CB 0.427 19.472 19.000 0.075 0.000 1.284 17 A HN 1.386 nan 8.150 nan 0.000 0.408 18 T N 0.077 114.660 114.554 0.048 0.000 2.853 18 T HA 0.485 4.835 4.350 0.000 0.000 0.298 18 T C 1.242 175.940 174.700 -0.003 0.000 0.978 18 T CA 0.705 62.818 62.100 0.021 0.000 1.152 18 T CB 0.894 69.779 68.868 0.028 0.000 0.914 18 T HN 2.481 nan 8.240 nan 0.000 0.539 19 G N 1.381 110.168 108.800 -0.021 0.000 2.307 19 G HA2 0.326 4.286 3.960 0.000 0.000 0.210 19 G HA3 0.326 4.286 3.960 0.000 0.000 0.210 19 G C 0.492 175.353 174.900 -0.066 0.000 1.005 19 G CA -0.115 44.961 45.100 -0.041 0.000 0.634 19 G HN 2.165 nan 8.290 nan 0.000 0.496 20 G N -0.773 107.983 108.800 -0.074 0.000 2.347 20 G HA2 0.528 4.488 3.960 0.000 0.000 0.477 20 G HA3 0.528 4.488 3.960 0.000 0.000 0.477 20 G C -0.300 174.509 174.900 -0.153 0.000 1.349 20 G CA 0.303 45.340 45.100 -0.103 0.000 1.000 20 G HN 1.481 nan 8.290 nan 0.000 0.605 21 R N 0.376 120.771 120.500 -0.175 0.000 2.491 21 R HA 0.469 4.809 4.340 0.000 0.000 0.283 21 R C -0.717 175.346 176.300 -0.396 0.000 1.072 21 R CA -0.195 55.758 56.100 -0.246 0.000 1.048 21 R CB 0.786 30.984 30.300 -0.170 0.000 0.983 21 R HN 0.391 nan 8.270 nan 0.000 0.450 22 Q N 2.815 122.206 119.800 -0.681 0.000 2.257 22 Q HA 0.210 4.550 4.340 0.000 0.000 0.255 22 Q C -0.750 174.703 176.000 -0.913 0.000 0.920 22 Q CA -0.279 54.955 55.803 -0.948 0.000 0.927 22 Q CB 2.136 29.933 28.738 -1.569 0.000 1.229 22 Q HN 0.655 nan 8.270 nan 0.000 0.433 23 Q N 1.763 121.224 119.800 -0.565 0.000 2.377 23 Q HA 0.602 4.942 4.340 0.000 0.000 0.271 23 Q C -0.580 175.376 176.000 -0.074 0.000 1.077 23 Q CA -0.954 54.716 55.803 -0.223 0.000 0.820 23 Q CB 2.233 30.948 28.738 -0.038 0.000 1.347 23 Q HN 0.210 nan 8.270 nan 0.000 0.444 24 R N 0.817 121.387 120.500 0.117 0.000 2.686 24 R HA 0.658 4.998 4.340 0.000 0.000 0.283 24 R C -1.417 174.809 176.300 -0.124 0.000 0.978 24 R CA -0.788 55.340 56.100 0.048 0.000 0.897 24 R CB 2.098 32.472 30.300 0.124 0.000 1.192 24 R HN 0.462 nan 8.270 nan 0.000 0.457 25 V N 3.283 122.946 119.914 -0.417 0.000 2.789 25 V HA 0.602 4.722 4.120 0.000 0.000 0.311 25 V C -1.696 173.941 176.094 -0.761 0.000 1.073 25 V CA -0.701 61.237 62.300 -0.604 0.000 0.921 25 V CB 1.950 33.237 31.823 -0.893 0.000 1.009 25 V HN 0.643 nan 8.190 nan 0.000 0.426 26 Y N 6.875 127.124 120.300 -0.086 0.000 2.409 26 Y HA 0.807 5.357 4.550 0.000 0.000 0.343 26 Y C -0.151 175.743 175.900 -0.011 0.000 0.973 26 Y CA -0.815 57.216 58.100 -0.116 0.000 1.064 26 Y CB 1.870 40.266 38.460 -0.108 0.000 1.207 26 Y HN 0.738 nan 8.280 nan 0.000 0.452 27 F N -0.834 119.067 119.950 -0.082 0.000 2.711 27 F HA 0.625 5.152 4.527 0.000 0.000 0.313 27 F C -1.480 174.300 175.800 -0.034 0.000 1.141 27 F CA -1.365 56.601 58.000 -0.056 0.000 0.941 27 F CB 1.788 40.618 39.000 -0.283 0.000 1.349 27 F HN 0.388 nan 8.300 nan 0.000 0.464 28 Q N 1.501 121.427 119.800 0.209 0.000 2.235 28 Q HA 0.398 4.739 4.340 0.000 0.000 0.256 28 Q C -1.241 174.873 176.000 0.190 0.000 0.951 28 Q CA -0.825 54.996 55.803 0.030 0.000 0.890 28 Q CB 1.696 30.433 28.738 -0.002 0.000 1.279 28 Q HN 0.773 nan 8.270 nan 0.000 0.444 29 D N 1.471 121.876 120.400 0.009 0.000 2.478 29 D HA 0.087 4.727 4.640 0.000 0.000 0.263 29 D C 0.796 177.101 176.300 0.008 0.000 1.153 29 D CA -0.432 53.615 54.000 0.078 0.000 1.038 29 D CB 0.512 41.319 40.800 0.011 0.000 1.120 29 D HN 0.614 nan 8.370 nan 0.000 0.564 30 L N -0.628 120.608 121.223 0.022 0.000 2.275 30 L HA -0.059 4.281 4.340 0.000 0.000 0.215 30 L C 1.323 178.167 176.870 -0.043 0.000 1.119 30 L CA 1.063 55.897 54.840 -0.010 0.000 0.790 30 L CB -0.724 41.345 42.059 0.017 0.000 0.919 30 L HN 0.411 nan 8.230 nan 0.000 0.443 31 N N -0.518 118.154 118.700 -0.047 0.000 2.336 31 N HA 0.084 4.824 4.740 0.000 0.000 0.189 31 N C 1.190 176.649 175.510 -0.085 0.000 1.113 31 N CA 0.527 53.543 53.050 -0.057 0.000 0.858 31 N CB 0.586 39.043 38.487 -0.051 0.000 0.970 31 N HN 0.350 nan 8.380 nan 0.000 0.471 32 G N 0.636 109.368 108.800 -0.114 0.000 2.176 32 G HA2 -0.259 3.701 3.960 0.000 0.000 0.253 32 G HA3 -0.259 3.701 3.960 0.000 0.000 0.253 32 G C -0.048 174.764 174.900 -0.145 0.000 0.979 32 G CA -0.091 44.928 45.100 -0.135 0.000 0.641 32 G HN 0.084 nan 8.290 nan 0.000 0.530 33 K N 0.340 120.643 120.400 -0.162 0.000 2.202 33 K HA 0.517 4.837 4.320 0.000 0.000 0.264 33 K C 0.749 177.177 176.600 -0.287 0.000 1.010 33 K CA -0.445 55.706 56.287 -0.227 0.000 0.940 33 K CB 0.967 33.331 32.500 -0.226 0.000 0.983 33 K HN 0.344 nan 8.250 nan 0.000 0.475 34 I N 3.299 123.648 120.570 -0.368 0.000 2.325 34 I HA 0.212 4.382 4.170 0.000 0.000 0.291 34 I C 0.695 176.495 176.117 -0.530 0.000 1.019 34 I CA -0.339 60.712 61.300 -0.416 0.000 1.302 34 I CB 0.781 38.552 38.000 -0.382 0.000 1.401 34 I HN 0.215 nan 8.210 nan 0.000 0.485 35 R N 4.599 124.663 120.500 -0.727 0.000 2.720 35 R HA 0.529 4.870 4.340 0.000 0.000 0.272 35 R C -0.582 175.286 176.300 -0.720 0.000 0.991 35 R CA -0.850 54.776 56.100 -0.790 0.000 1.010 35 R CB 2.008 31.686 30.300 -1.036 0.000 1.141 35 R HN 0.558 nan 8.270 nan 0.000 0.494 36 E N 0.643 120.553 120.200 -0.482 0.000 2.199 36 E HA 0.560 4.910 4.350 0.000 0.000 0.269 36 E C -1.616 174.857 176.600 -0.212 0.000 0.899 36 E CA -0.689 55.462 56.400 -0.414 0.000 0.772 36 E CB 1.902 31.440 29.700 -0.269 0.000 1.155 36 E HN 0.662 nan 8.360 nan 0.000 0.408 37 A N 3.382 126.110 122.820 -0.153 0.000 2.380 37 A HA 0.631 4.951 4.320 0.000 0.000 0.315 37 A C -1.291 176.386 177.584 0.155 0.000 1.101 37 A CA -0.705 51.353 52.037 0.035 0.000 0.771 37 A CB 1.630 20.642 19.000 0.020 0.000 1.287 37 A HN 0.597 nan 8.150 nan 0.000 0.436 38 Q N 0.062 120.024 119.800 0.270 0.000 2.397 38 Q HA 0.745 5.085 4.340 0.000 0.000 0.275 38 Q C -0.697 175.255 176.000 -0.080 0.000 1.090 38 Q CA -0.439 55.438 55.803 0.123 0.000 0.809 38 Q CB 2.540 31.289 28.738 0.018 0.000 1.362 38 Q HN 0.677 nan 8.270 nan 0.000 0.431 39 R N 0.038 120.249 120.500 -0.482 0.000 2.621 39 R HA 0.774 5.114 4.340 0.000 0.000 0.284 39 R C -1.102 174.884 176.300 -0.523 0.000 0.998 39 R CA -0.632 55.003 56.100 -0.776 0.000 0.895 39 R CB 1.619 30.917 30.300 -1.670 0.000 1.195 39 R HN 0.841 nan 8.270 nan 0.000 0.450 40 G N 1.474 110.040 108.800 -0.391 0.000 2.417 40 G HA2 0.503 4.463 3.960 0.000 0.000 0.320 40 G HA3 0.503 4.463 3.960 0.000 0.000 0.320 40 G C 0.379 175.113 174.900 -0.277 0.000 1.204 40 G CA 0.101 45.018 45.100 -0.306 0.000 0.923 40 G HN 0.917 nan 8.290 nan 0.000 0.466 41 G N 3.195 111.841 108.800 -0.256 0.000 2.634 41 G HA2 -0.321 3.639 3.960 0.000 0.000 0.309 41 G HA3 -0.321 3.639 3.960 0.000 0.000 0.309 41 G C 0.797 175.560 174.900 -0.229 0.000 1.265 41 G CA 0.971 45.947 45.100 -0.207 0.000 0.998 41 G HN 1.297 nan 8.290 nan 0.000 0.551 42 D N 1.079 121.371 120.400 -0.180 0.000 2.463 42 D HA 0.158 4.798 4.640 0.000 0.000 0.224 42 D C 0.565 176.768 176.300 -0.160 0.000 1.174 42 D CA -0.288 53.609 54.000 -0.172 0.000 0.829 42 D CB -0.521 40.205 40.800 -0.124 0.000 0.993 42 D HN 0.370 nan 8.370 nan 0.000 0.497 43 N N 1.756 120.349 118.700 -0.178 0.000 2.371 43 N HA 0.169 4.909 4.740 0.000 0.000 0.243 43 N C -2.339 173.066 175.510 -0.175 0.000 1.287 43 N CA -0.852 52.109 53.050 -0.149 0.000 0.911 43 N CB 0.096 38.501 38.487 -0.137 0.000 1.142 43 N HN 0.053 nan 8.380 nan 0.000 0.451 44 P HA 0.002 nan 4.420 nan 0.000 0.267 44 P C -0.307 176.951 177.300 -0.071 0.000 1.200 44 P CA 0.066 63.137 63.100 -0.048 0.000 0.772 44 P CB 0.284 31.984 31.700 -0.001 0.000 0.855 45 W N 1.605 122.874 121.300 -0.052 0.000 2.209 45 W HA 0.173 4.833 4.660 0.000 0.000 0.344 45 W C 1.121 177.607 176.519 -0.054 0.000 1.285 45 W CA 0.581 57.893 57.345 -0.055 0.000 1.267 45 W CB -0.074 29.351 29.460 -0.058 0.000 1.167 45 W HN 0.327 nan 8.180 nan 0.000 0.574 46 T N 0.392 115.068 114.554 0.203 0.000 2.910 46 T HA 0.853 5.203 4.350 0.000 0.000 0.287 46 T C 0.517 175.285 174.700 0.115 0.000 1.050 46 T CA -0.171 61.995 62.100 0.111 0.000 1.011 46 T CB 1.512 70.405 68.868 0.042 0.000 1.195 46 T HN 1.333 nan 8.240 nan 0.000 0.540 47 G N 0.138 108.974 108.800 0.059 0.000 2.512 47 G HA2 0.273 4.233 3.960 0.000 0.000 0.240 47 G HA3 0.273 4.233 3.960 0.000 0.000 0.240 47 G C 0.901 175.823 174.900 0.037 0.000 1.246 47 G CA 0.877 45.998 45.100 0.036 0.000 0.919 47 G HN 2.571 nan 8.290 nan 0.000 0.577 48 G N -1.928 106.897 108.800 0.041 0.000 2.184 48 G HA2 0.123 4.083 3.960 0.000 0.000 0.264 48 G HA3 0.123 4.083 3.960 0.000 0.000 0.264 48 G C 1.081 176.045 174.900 0.105 0.000 0.975 48 G CA 1.997 47.188 45.100 0.151 0.000 0.642 48 G HN 2.608 nan 8.290 nan 0.000 0.536 49 S N -0.745 114.963 115.700 0.013 0.000 2.738 49 S HA 0.707 5.177 4.470 0.000 0.000 0.284 49 S C 1.847 176.421 174.600 -0.043 0.000 1.146 49 S CA 0.841 59.040 58.200 -0.001 0.000 0.997 49 S CB 1.433 64.632 63.200 -0.002 0.000 1.081 49 S HN 1.439 nan 8.310 nan 0.000 0.553 50 S N 0.046 115.725 115.700 -0.035 0.000 2.465 50 S HA -0.122 4.348 4.470 0.000 0.000 0.241 50 S C 1.245 175.804 174.600 -0.067 0.000 1.000 50 S CA 0.658 58.824 58.200 -0.056 0.000 0.964 50 S CB -0.610 62.569 63.200 -0.034 0.000 0.763 50 S HN 0.688 nan 8.310 nan 0.000 0.512 51 Q N 1.204 120.974 119.800 -0.051 0.000 2.444 51 Q HA 0.214 4.554 4.340 0.000 0.000 0.206 51 Q C -0.010 175.951 176.000 -0.064 0.000 0.948 51 Q CA 0.426 56.202 55.803 -0.045 0.000 0.946 51 Q CB -0.589 28.137 28.738 -0.020 0.000 1.027 51 Q HN 0.766 nan 8.270 nan 0.000 0.513 52 N N -0.455 118.183 118.700 -0.104 0.000 2.401 52 N HA 0.128 4.868 4.740 0.000 0.000 0.264 52 N C -0.947 174.406 175.510 -0.260 0.000 1.238 52 N CA -0.088 52.874 53.050 -0.146 0.000 0.889 52 N CB 1.309 39.723 38.487 -0.123 0.000 1.196 52 N HN -0.146 nan 8.380 nan 0.000 0.511 53 V N 1.948 121.707 119.914 -0.258 0.000 2.508 53 V HA 0.092 4.212 4.120 0.000 0.000 0.281 53 V C 1.164 176.977 176.094 -0.468 0.000 1.041 53 V CA -0.064 62.025 62.300 -0.352 0.000 1.016 53 V CB 0.645 32.305 31.823 -0.271 0.000 0.984 53 V HN 0.326 nan 8.190 nan 0.000 0.478 54 I N 1.894 122.052 120.570 -0.686 0.000 4.181 54 I HA 0.756 4.926 4.170 0.000 0.000 0.331 54 I C 0.753 176.294 176.117 -0.960 0.000 1.312 54 I CA 0.656 61.340 61.300 -1.027 0.000 1.146 54 I CB 0.221 37.132 38.000 -1.815 0.000 1.074 54 I HN 0.635 nan 8.210 nan 0.000 0.402 55 G N 0.875 109.080 108.800 -0.992 0.000 2.341 55 G HA2 0.566 4.526 3.960 0.000 0.000 0.299 55 G HA3 0.566 4.526 3.960 0.000 0.000 0.299 55 G C -1.991 172.390 174.900 -0.865 0.000 1.274 55 G CA -0.184 43.967 45.100 -1.582 0.000 0.853 55 G HN 0.457 nan 8.290 nan 0.000 0.493 56 E N -1.443 118.365 120.200 -0.653 0.000 2.412 56 E HA 0.764 5.114 4.350 0.000 0.000 0.279 56 E C -0.734 175.865 176.600 -0.002 0.000 0.984 56 E CA -0.813 55.451 56.400 -0.226 0.000 0.788 56 E CB 2.115 31.732 29.700 -0.138 0.000 1.277 56 E HN 1.715 nan 8.360 nan 0.000 0.455 57 A N 1.236 124.042 122.820 -0.023 0.000 2.588 57 A HA 0.533 4.853 4.320 0.000 0.000 0.290 57 A C -1.189 176.385 177.584 -0.018 0.000 1.136 57 A CA -0.802 51.246 52.037 0.019 0.000 0.681 57 A CB 1.139 20.152 19.000 0.023 0.000 1.282 57 A HN 0.762 nan 8.150 nan 0.000 0.421 58 K N 0.895 121.291 120.400 -0.006 0.000 2.440 58 K HA 0.281 4.601 4.320 0.000 0.000 0.270 58 K C -0.420 176.160 176.600 -0.033 0.000 0.980 58 K CA -0.359 55.925 56.287 -0.005 0.000 0.953 58 K CB 0.177 32.690 32.500 0.021 0.000 0.925 58 K HN 0.384 nan 8.250 nan 0.000 0.497 59 L N 3.399 124.592 121.223 -0.050 0.000 2.525 59 L HA -0.066 4.274 4.340 0.000 0.000 0.278 59 L C 0.220 177.039 176.870 -0.085 0.000 1.218 59 L CA 0.895 55.606 54.840 -0.214 0.000 0.878 59 L CB -1.263 40.674 42.059 -0.204 0.000 1.127 59 L HN 0.895 nan 8.230 nan 0.000 0.492 60 F N 0.086 120.043 119.950 0.012 0.000 2.988 60 F HA -0.232 4.295 4.527 0.000 0.000 0.287 60 F C 1.254 177.036 175.800 -0.029 0.000 0.781 60 F CA 0.799 58.798 58.000 -0.001 0.000 1.221 60 F CB -2.034 36.971 39.000 0.007 0.000 1.392 60 F HN 0.549 nan 8.300 nan 0.000 0.425 61 S N 2.510 118.236 115.700 0.044 0.000 2.558 61 S HA 0.302 4.772 4.470 0.000 0.000 0.288 61 S C -1.243 173.354 174.600 -0.006 0.000 1.318 61 S CA -0.912 57.301 58.200 0.022 0.000 1.056 61 S CB 0.723 63.926 63.200 0.006 0.000 0.853 61 S HN 0.148 nan 8.310 nan 0.000 0.505 62 P HA 0.314 nan 4.420 nan 0.000 0.272 62 P C -0.970 176.344 177.300 0.024 0.000 1.240 62 P CA -0.307 62.770 63.100 -0.039 0.000 0.791 62 P CB 0.417 32.108 31.700 -0.016 0.000 0.978 63 L N 0.014 121.271 121.223 0.056 0.000 2.434 63 L HA 0.791 5.131 4.340 0.000 0.000 0.260 63 L C -0.421 176.554 176.870 0.175 0.000 0.983 63 L CA -0.828 54.078 54.840 0.110 0.000 0.820 63 L CB 2.256 44.382 42.059 0.111 0.000 1.361 63 L HN 0.473 nan 8.230 nan 0.000 0.410 64 A N 1.781 124.736 122.820 0.225 0.000 2.606 64 A HA 1.011 5.331 4.320 0.000 0.000 0.293 64 A C -1.667 176.103 177.584 0.311 0.000 1.082 64 A CA -0.142 52.077 52.037 0.302 0.000 0.685 64 A CB 2.142 21.350 19.000 0.346 0.000 1.284 64 A HN 0.916 nan 8.150 nan 0.000 0.408 65 A N -0.256 122.768 122.820 0.341 0.000 2.574 65 A HA 0.851 5.171 4.320 0.000 0.000 0.297 65 A C -0.702 177.105 177.584 0.373 0.000 1.062 65 A CA 0.041 52.248 52.037 0.283 0.000 0.686 65 A CB 1.104 20.220 19.000 0.194 0.000 1.285 65 A HN 2.399 nan 8.150 nan 0.000 0.403 66 V N -1.737 118.398 119.914 0.368 0.000 3.130 66 V HA 1.006 5.126 4.120 0.000 0.000 0.310 66 V C -0.460 175.841 176.094 0.345 0.000 1.158 66 V CA -0.104 62.443 62.300 0.412 0.000 1.029 66 V CB 1.395 33.513 31.823 0.491 0.000 1.057 66 V HN 1.662 nan 8.190 nan 0.000 0.436 67 T N 1.418 116.194 114.554 0.370 0.000 2.853 67 T HA 0.816 5.166 4.350 0.000 0.000 0.311 67 T C -1.983 172.926 174.700 0.349 0.000 1.307 67 T CA 0.044 62.242 62.100 0.162 0.000 1.019 67 T CB 1.704 70.606 68.868 0.056 0.000 1.264 67 T HN 1.778 nan 8.240 nan 0.000 0.497 68 W N 1.416 122.669 121.300 -0.079 0.000 2.989 68 W HA 0.744 5.404 4.660 0.000 0.000 0.344 68 W C -1.972 174.447 176.519 -0.167 0.000 1.233 68 W CA -1.141 56.158 57.345 -0.077 0.000 1.187 68 W CB 0.613 30.057 29.460 -0.026 0.000 1.443 68 W HN 0.624 nan 8.180 nan 0.000 0.573 69 K N 2.062 122.468 120.400 0.010 0.000 2.156 69 K HA 0.612 4.932 4.320 0.000 0.000 0.271 69 K C -0.132 176.498 176.600 0.050 0.000 0.995 69 K CA -0.572 55.653 56.287 -0.104 0.000 0.890 69 K CB 1.755 34.233 32.500 -0.037 0.000 1.073 69 K HN 0.557 nan 8.250 nan 0.000 0.454 70 S N 0.384 116.048 115.700 -0.059 0.000 2.709 70 S HA 0.509 4.979 4.470 0.000 0.000 0.302 70 S C 0.791 175.383 174.600 -0.013 0.000 1.127 70 S CA -0.562 57.655 58.200 0.029 0.000 0.905 70 S CB 1.587 64.797 63.200 0.017 0.000 1.151 70 S HN 0.545 nan 8.310 nan 0.000 0.510 71 A N 0.388 123.213 122.820 0.009 0.000 2.070 71 A HA -0.040 4.280 4.320 0.000 0.000 0.220 71 A C 1.956 179.521 177.584 -0.032 0.000 1.159 71 A CA 1.508 53.542 52.037 -0.005 0.000 0.656 71 A CB -0.909 18.094 19.000 0.006 0.000 0.800 71 A HN 0.894 nan 8.150 nan 0.000 0.453 72 Q N -1.475 118.290 119.800 -0.058 0.000 2.204 72 Q HA 0.460 4.800 4.340 0.000 0.000 0.209 72 Q C 0.555 176.479 176.000 -0.126 0.000 0.861 72 Q CA 0.250 56.000 55.803 -0.088 0.000 0.971 72 Q CB -0.118 28.561 28.738 -0.098 0.000 1.095 72 Q HN 0.793 nan 8.270 nan 0.000 0.486 73 G N 1.105 109.830 108.800 -0.124 0.000 2.362 73 G HA2 -0.081 3.879 3.960 0.000 0.000 0.517 73 G HA3 -0.081 3.879 3.960 0.000 0.000 0.517 73 G C -1.027 173.734 174.900 -0.231 0.000 1.256 73 G CA -0.713 44.306 45.100 -0.136 0.000 1.027 73 G HN 0.146 nan 8.290 nan 0.000 0.491 74 I N 1.643 122.068 120.570 -0.242 0.000 2.533 74 I HA 0.210 4.381 4.170 0.000 0.000 0.284 74 I C 0.459 176.309 176.117 -0.445 0.000 1.109 74 I CA 0.179 61.218 61.300 -0.436 0.000 1.412 74 I CB 0.897 38.575 38.000 -0.536 0.000 1.396 74 I HN 0.355 nan 8.210 nan 0.000 0.543 75 Q N 6.860 126.202 119.800 -0.764 0.000 2.271 75 Q HA 0.611 4.951 4.340 0.000 0.000 0.258 75 Q C -0.528 174.946 176.000 -0.876 0.000 0.936 75 Q CA -0.448 54.762 55.803 -0.988 0.000 0.909 75 Q CB 2.755 30.370 28.738 -1.872 0.000 1.253 75 Q HN 0.501 nan 8.270 nan 0.000 0.440 76 I N 2.373 122.607 120.570 -0.559 0.000 2.608 76 I HA 0.492 4.662 4.170 0.000 0.000 0.295 76 I C -0.243 175.742 176.117 -0.221 0.000 1.049 76 I CA -0.998 60.122 61.300 -0.299 0.000 1.063 76 I CB 1.846 39.770 38.000 -0.126 0.000 1.248 76 I HN 0.163 nan 8.210 nan 0.000 0.424 77 R N 4.688 125.145 120.500 -0.072 0.000 2.532 77 R HA 0.627 4.967 4.340 0.000 0.000 0.297 77 R C -1.404 174.735 176.300 -0.269 0.000 0.984 77 R CA -0.862 55.154 56.100 -0.140 0.000 0.884 77 R CB 2.294 32.583 30.300 -0.019 0.000 1.182 77 R HN 0.327 nan 8.270 nan 0.000 0.442 78 V N 4.605 124.298 119.914 -0.368 0.000 2.409 78 V HA 0.425 4.545 4.120 0.000 0.000 0.291 78 V C -0.875 174.927 176.094 -0.487 0.000 1.020 78 V CA -0.830 61.253 62.300 -0.361 0.000 0.848 78 V CB 1.201 32.821 31.823 -0.339 0.000 0.990 78 V HN 0.518 nan 8.190 nan 0.000 0.430 79 Y N 3.730 124.052 120.300 0.036 0.000 2.361 79 Y HA 0.733 5.283 4.550 0.000 0.000 0.332 79 Y C 0.603 176.505 175.900 0.005 0.000 1.101 79 Y CA -0.558 57.538 58.100 -0.006 0.000 1.137 79 Y CB 1.707 40.166 38.460 -0.001 0.000 1.207 79 Y HN 0.925 nan 8.280 nan 0.000 0.463 80 C N 0.241 119.597 119.300 0.094 0.000 3.276 80 C HA 0.912 5.372 4.460 0.000 0.000 0.370 80 C C -0.790 174.196 174.990 -0.006 0.000 1.624 80 C CA -1.040 58.011 59.018 0.055 0.000 1.179 80 C CB 1.080 28.870 27.740 0.083 0.000 1.909 80 C HN 0.931 nan 8.230 nan 0.000 0.434 81 V N 1.153 121.060 119.914 -0.011 0.000 2.735 81 V HA 0.791 4.911 4.120 0.000 0.000 0.310 81 V C -0.414 175.665 176.094 -0.026 0.000 1.061 81 V CA -0.180 62.092 62.300 -0.047 0.000 0.913 81 V CB 1.526 33.320 31.823 -0.048 0.000 1.005 81 V HN 1.415 nan 8.190 nan 0.000 0.428 82 N N 3.384 122.056 118.700 -0.047 0.000 2.364 82 N HA 0.292 5.032 4.740 0.000 0.000 0.264 82 N C 0.446 175.943 175.510 -0.021 0.000 1.263 82 N CA -0.291 52.742 53.050 -0.027 0.000 0.959 82 N CB 0.245 38.707 38.487 -0.041 0.000 1.204 82 N HN 0.741 nan 8.380 nan 0.000 0.550 83 K N -1.292 119.101 120.400 -0.012 0.000 2.515 83 K HA -0.019 4.301 4.320 0.000 0.000 0.196 83 K C -0.322 176.271 176.600 -0.012 0.000 1.038 83 K CA 0.869 57.153 56.287 -0.005 0.000 0.967 83 K CB -0.017 32.483 32.500 -0.001 0.000 0.780 83 K HN 0.512 nan 8.250 nan 0.000 0.483 84 D N 0.545 120.929 120.400 -0.026 0.000 2.424 84 D HA 0.057 4.698 4.640 0.000 0.000 0.220 84 D C -0.602 175.671 176.300 -0.047 0.000 1.150 84 D CA 0.015 53.995 54.000 -0.033 0.000 0.831 84 D CB 0.130 40.907 40.800 -0.039 0.000 0.981 84 D HN 0.121 nan 8.370 nan 0.000 0.500 85 N N 0.551 119.224 118.700 -0.045 0.000 2.735 85 N HA -0.150 4.590 4.740 0.000 0.000 0.248 85 N C -0.664 174.786 175.510 -0.100 0.000 1.083 85 N CA 0.282 53.297 53.050 -0.058 0.000 0.703 85 N CB -0.445 38.018 38.487 -0.041 0.000 1.005 85 N HN 0.243 nan 8.380 nan 0.000 0.550 86 I N 0.993 121.492 120.570 -0.119 0.000 2.359 86 I HA 0.233 4.403 4.170 0.000 0.000 0.294 86 I C 0.582 176.570 176.117 -0.215 0.000 0.987 86 I CA -0.848 60.346 61.300 -0.177 0.000 1.225 86 I CB 1.106 39.009 38.000 -0.161 0.000 1.366 86 I HN 0.063 nan 8.210 nan 0.000 0.466 87 L N 6.176 127.210 121.223 -0.315 0.000 2.559 87 L HA 0.087 4.427 4.340 0.000 0.000 0.274 87 L C 0.376 177.052 176.870 -0.322 0.000 1.205 87 L CA 0.997 55.627 54.840 -0.351 0.000 0.907 87 L CB 0.387 42.101 42.059 -0.575 0.000 1.153 87 L HN 0.726 nan 8.230 nan 0.000 0.490 88 S N 4.488 120.046 115.700 -0.238 0.000 2.599 88 S HA 0.695 5.165 4.470 0.000 0.000 0.294 88 S C -1.021 173.411 174.600 -0.281 0.000 1.094 88 S CA -0.658 57.374 58.200 -0.279 0.000 0.931 88 S CB 1.248 64.310 63.200 -0.230 0.000 1.093 88 S HN 0.786 nan 8.310 nan 0.000 0.488 89 E N 1.645 121.555 120.200 -0.483 0.000 2.321 89 E HA 0.480 4.830 4.350 0.000 0.000 0.278 89 E C -1.908 174.241 176.600 -0.752 0.000 0.902 89 E CA -0.522 55.580 56.400 -0.496 0.000 0.758 89 E CB 1.007 30.538 29.700 -0.282 0.000 1.213 89 E HN 0.504 nan 8.360 nan 0.000 0.426 90 F N 1.986 121.838 119.950 -0.165 0.000 2.480 90 F HA 0.505 5.032 4.527 -0.000 0.000 0.329 90 F C -0.223 175.619 175.800 0.070 0.000 1.091 90 F CA -0.739 57.259 58.000 -0.003 0.000 0.972 90 F CB 1.957 40.955 39.000 -0.003 0.000 1.150 90 F HN 0.134 nan 8.300 nan 0.000 0.467 91 V N 3.216 123.303 119.914 0.289 0.000 2.487 91 V HA 0.251 4.371 4.120 0.000 0.000 0.298 91 V C -1.379 174.610 176.094 -0.176 0.000 1.028 91 V CA -0.995 61.311 62.300 0.011 0.000 0.860 91 V CB 1.632 33.412 31.823 -0.073 0.000 0.991 91 V HN 0.583 nan 8.190 nan 0.000 0.427 92 Y N 4.690 124.510 120.300 -0.801 0.000 2.353 92 Y HA 0.412 4.962 4.550 0.000 0.000 0.340 92 Y C 0.856 176.351 175.900 -0.675 0.000 0.972 92 Y CA -1.207 56.188 58.100 -1.175 0.000 1.157 92 Y CB 1.272 38.705 38.460 -1.713 0.000 1.157 92 Y HN 0.834 nan 8.280 nan 0.000 0.495 93 D N 2.771 122.616 120.400 -0.924 0.000 2.395 93 D HA 0.214 4.854 4.640 0.000 0.000 0.226 93 D C 1.469 177.388 176.300 -0.635 0.000 1.146 93 D CA 0.462 54.092 54.000 -0.616 0.000 0.830 93 D CB 0.036 40.588 40.800 -0.414 0.000 0.958 93 D HN 0.856 nan 8.370 nan 0.000 0.501 94 G N -0.028 108.243 108.800 -0.881 0.000 2.234 94 G HA2 -0.327 3.633 3.960 0.000 0.000 0.235 94 G HA3 -0.327 3.633 3.960 0.000 0.000 0.235 94 G C 1.008 175.562 174.900 -0.577 0.000 0.997 94 G CA 0.634 45.407 45.100 -0.545 0.000 0.623 94 G HN 0.877 nan 8.290 nan 0.000 0.514 95 S N -1.004 114.166 115.700 -0.882 0.000 2.612 95 S HA 0.459 4.929 4.470 0.000 0.000 0.278 95 S C 0.312 174.638 174.600 -0.458 0.000 1.082 95 S CA 1.030 58.943 58.200 -0.478 0.000 1.185 95 S CB 0.564 63.617 63.200 -0.245 0.000 1.077 95 S HN 1.473 nan 8.310 nan 0.000 0.585 96 K N -0.663 119.285 120.400 -0.752 0.000 2.555 96 K HA 0.535 4.855 4.320 0.000 0.000 0.279 96 K C -2.060 174.314 176.600 -0.377 0.000 0.986 96 K CA -0.969 55.134 56.287 -0.307 0.000 0.880 96 K CB 0.541 32.967 32.500 -0.123 0.000 1.474 96 K HN 0.163 nan 8.250 nan 0.000 0.433 97 W N 2.614 123.959 121.300 0.075 0.000 2.390 97 W HA 0.547 5.207 4.660 0.000 0.000 0.312 97 W C 0.167 176.714 176.519 0.048 0.000 1.123 97 W CA -0.375 57.032 57.345 0.102 0.000 1.202 97 W CB 1.053 30.582 29.460 0.115 0.000 1.251 97 W HN 0.565 nan 8.180 nan 0.000 0.511 98 I N -1.105 119.636 120.570 0.285 0.000 3.191 98 I HA 0.618 4.788 4.170 0.000 0.000 0.313 98 I C -0.396 175.868 176.117 0.244 0.000 1.193 98 I CA -1.223 60.196 61.300 0.199 0.000 0.968 98 I CB 1.865 39.901 38.000 0.058 0.000 1.262 98 I HN -0.025 nan 8.210 nan 0.000 0.456 99 T N 2.084 116.727 114.554 0.147 0.000 2.851 99 T HA 0.469 4.819 4.350 0.000 0.000 0.298 99 T C 0.358 175.010 174.700 -0.081 0.000 0.977 99 T CA 0.032 62.120 62.100 -0.021 0.000 1.126 99 T CB 1.029 69.869 68.868 -0.046 0.000 0.916 99 T HN 0.857 nan 8.240 nan 0.000 0.529 100 G N 1.341 110.034 108.800 -0.179 0.000 2.528 100 G HA2 0.236 4.196 3.960 0.000 0.000 0.289 100 G HA3 0.236 4.196 3.960 0.000 0.000 0.289 100 G C 0.624 175.482 174.900 -0.071 0.000 1.192 100 G CA -0.553 44.485 45.100 -0.103 0.000 0.921 100 G HN 0.760 nan 8.290 nan 0.000 0.512 101 Q N -0.716 119.115 119.800 0.051 0.000 2.291 101 Q HA -0.073 4.267 4.340 0.000 0.000 0.205 101 Q C 2.358 178.379 176.000 0.034 0.000 0.970 101 Q CA 0.281 56.156 55.803 0.120 0.000 0.876 101 Q CB -0.127 28.792 28.738 0.302 0.000 0.935 101 Q HN 0.441 nan 8.270 nan 0.000 0.455 102 L N 0.485 121.635 121.223 -0.122 0.000 2.083 102 L HA -0.055 4.285 4.340 0.000 0.000 0.209 102 L C 2.058 178.682 176.870 -0.411 0.000 1.083 102 L CA 2.100 56.601 54.840 -0.565 0.000 0.752 102 L CB -1.021 40.530 42.059 -0.846 0.000 0.899 102 L HN 0.167 nan 8.230 nan 0.000 0.433 103 G N -1.257 107.360 108.800 -0.305 0.000 2.450 103 G HA2 -0.329 3.631 3.960 0.000 0.000 0.220 103 G HA3 -0.329 3.631 3.960 0.000 0.000 0.220 103 G C 1.614 176.396 174.900 -0.197 0.000 1.130 103 G CA 1.112 46.054 45.100 -0.265 0.000 0.760 103 G HN 0.607 nan 8.290 nan 0.000 0.557 104 S N 0.114 115.731 115.700 -0.138 0.000 2.447 104 S HA -0.035 4.435 4.470 0.000 0.000 0.233 104 S C 2.167 176.718 174.600 -0.081 0.000 1.006 104 S CA 1.164 59.316 58.200 -0.080 0.000 0.957 104 S CB -0.149 63.037 63.200 -0.024 0.000 0.773 104 S HN 0.116 nan 8.310 nan 0.000 0.507 105 V N 1.506 121.342 119.914 -0.130 0.000 2.515 105 V HA 0.161 4.281 4.120 0.000 0.000 0.250 105 V C 2.023 178.025 176.094 -0.153 0.000 1.058 105 V CA 1.035 63.261 62.300 -0.122 0.000 1.064 105 V CB -1.779 29.927 31.823 -0.194 0.000 0.675 105 V HN 0.828 nan 8.190 nan 0.000 0.461 106 G N 0.349 109.025 108.800 -0.206 0.000 2.171 106 G HA2 -0.203 3.757 3.960 0.000 0.000 0.238 106 G HA3 -0.203 3.757 3.960 0.000 0.000 0.238 106 G C 0.012 174.778 174.900 -0.224 0.000 1.039 106 G CA 0.068 45.060 45.100 -0.180 0.000 0.759 106 G HN 0.444 nan 8.290 nan 0.000 0.501 107 V N 0.925 120.619 119.914 -0.366 0.000 2.446 107 V HA 0.210 4.330 4.120 0.000 0.000 0.276 107 V C 1.029 176.913 176.094 -0.351 0.000 1.030 107 V CA 0.174 62.212 62.300 -0.436 0.000 1.033 107 V CB 0.914 32.247 31.823 -0.817 0.000 0.993 107 V HN 0.366 nan 8.190 nan 0.000 0.477 108 K N 4.163 124.431 120.400 -0.220 0.000 2.276 108 K HA 0.538 4.858 4.320 0.000 0.000 0.283 108 K C -0.285 176.240 176.600 -0.125 0.000 1.044 108 K CA -0.358 55.837 56.287 -0.153 0.000 0.944 108 K CB 1.651 34.095 32.500 -0.093 0.000 1.012 108 K HN 0.643 nan 8.250 nan 0.000 0.472 109 V N -0.763 119.088 119.914 -0.106 0.000 2.815 109 V HA 0.651 4.771 4.120 0.000 0.000 0.314 109 V C 0.383 176.473 176.094 -0.006 0.000 1.064 109 V CA -1.025 61.265 62.300 -0.017 0.000 0.952 109 V CB 1.540 33.338 31.823 -0.041 0.000 1.020 109 V HN 0.790 nan 8.190 nan 0.000 0.439 110 G N 1.798 110.610 108.800 0.020 0.000 2.432 110 G HA2 0.323 4.283 3.960 0.000 0.000 0.239 110 G HA3 0.323 4.283 3.960 0.000 0.000 0.239 110 G C 1.069 175.975 174.900 0.010 0.000 1.291 110 G CA 0.306 45.410 45.100 0.007 0.000 0.863 110 G HN 1.649 nan 8.290 nan 0.000 0.560 111 S N 1.369 117.072 115.700 0.005 0.000 2.400 111 S HA -0.208 4.262 4.470 0.000 0.000 0.232 111 S C 1.693 176.305 174.600 0.020 0.000 1.025 111 S CA 1.515 59.722 58.200 0.011 0.000 0.993 111 S CB -0.153 63.052 63.200 0.010 0.000 0.808 111 S HN 0.564 nan 8.310 nan 0.000 0.478 112 N N 1.126 119.840 118.700 0.022 0.000 2.235 112 N HA 0.240 4.980 4.740 0.000 0.000 0.209 112 N C -0.111 175.422 175.510 0.037 0.000 1.122 112 N CA -0.021 53.048 53.050 0.031 0.000 0.845 112 N CB 0.315 38.822 38.487 0.033 0.000 1.004 112 N HN 0.386 nan 8.380 nan 0.000 0.499 113 S N 0.526 116.248 115.700 0.036 0.000 2.562 113 S HA 0.139 4.609 4.470 0.000 0.000 0.281 113 S C 0.168 174.797 174.600 0.047 0.000 1.333 113 S CA -0.274 57.956 58.200 0.051 0.000 1.052 113 S CB 0.269 63.514 63.200 0.074 0.000 0.884 113 S HN 0.069 nan 8.310 nan 0.000 0.506 114 K N 2.702 123.141 120.400 0.065 0.000 2.148 114 K HA 0.579 4.899 4.320 0.000 0.000 0.239 114 K C -0.424 176.244 176.600 0.113 0.000 1.018 114 K CA -0.480 55.846 56.287 0.064 0.000 0.923 114 K CB 0.350 32.906 32.500 0.094 0.000 1.117 114 K HN 0.625 nan 8.250 nan 0.000 0.477 115 L N 0.186 121.488 121.223 0.133 0.000 2.401 115 L HA 0.660 5.000 4.340 0.000 0.000 0.266 115 L C -0.712 176.299 176.870 0.234 0.000 0.991 115 L CA -1.045 53.905 54.840 0.182 0.000 0.818 115 L CB 2.229 44.381 42.059 0.156 0.000 1.321 115 L HN 0.692 nan 8.230 nan 0.000 0.413 116 A N 1.946 124.944 122.820 0.296 0.000 2.515 116 A HA 1.014 5.334 4.320 0.000 0.000 0.296 116 A C -1.326 176.498 177.584 0.401 0.000 1.094 116 A CA -0.323 51.927 52.037 0.356 0.000 0.718 116 A CB 2.130 21.348 19.000 0.364 0.000 1.307 116 A HN 0.823 nan 8.150 nan 0.000 0.408 117 A N 0.127 123.194 122.820 0.411 0.000 2.572 117 A HA 0.819 5.139 4.320 0.000 0.000 0.295 117 A C -1.246 176.604 177.584 0.443 0.000 1.072 117 A CA -0.354 51.916 52.037 0.387 0.000 0.691 117 A CB 1.135 20.329 19.000 0.323 0.000 1.291 117 A HN 2.221 nan 8.150 nan 0.000 0.404 118 L N -1.623 119.870 121.223 0.450 0.000 2.409 118 L HA 0.952 5.293 4.340 0.000 0.000 0.255 118 L C -0.685 176.420 176.870 0.391 0.000 1.027 118 L CA -0.560 54.545 54.840 0.443 0.000 0.834 118 L CB 1.839 44.187 42.059 0.480 0.000 1.426 118 L HN 0.737 nan 8.230 nan 0.000 0.411 119 Q N 0.558 120.584 119.800 0.376 0.000 2.340 119 Q HA 0.526 4.866 4.340 0.000 0.000 0.276 119 Q C -2.338 173.863 176.000 0.335 0.000 1.048 119 Q CA -0.285 55.658 55.803 0.233 0.000 0.832 119 Q CB 2.855 31.695 28.738 0.169 0.000 1.373 119 Q HN 0.914 nan 8.270 nan 0.000 0.409 120 W N 2.072 123.390 121.300 0.031 0.000 3.167 120 W HA 0.675 5.335 4.660 0.000 0.000 0.324 120 W C 0.300 176.790 176.519 -0.049 0.000 1.230 120 W CA -0.223 57.140 57.345 0.029 0.000 1.184 120 W CB 0.484 29.980 29.460 0.061 0.000 1.414 120 W HN 0.848 nan 8.180 nan 0.000 0.551 121 G N 0.503 109.327 108.800 0.041 0.000 2.284 121 G HA2 -0.074 3.886 3.960 0.000 0.000 0.230 121 G HA3 -0.074 3.886 3.960 0.000 0.000 0.230 121 G C 0.666 175.482 174.900 -0.140 0.000 1.021 121 G CA 0.048 45.116 45.100 -0.053 0.000 0.619 121 G HN 1.483 nan 8.290 nan 0.000 0.510 122 G N 0.677 109.289 108.800 -0.313 0.000 2.340 122 G HA2 0.601 4.561 3.960 0.000 0.000 0.245 122 G HA3 0.601 4.561 3.960 0.000 0.000 0.245 122 G C 0.362 175.282 174.900 0.033 0.000 1.294 122 G CA 1.746 46.605 45.100 -0.401 0.000 0.896 122 G HN 1.883 nan 8.290 nan 0.000 0.522 123 S N 0.690 116.460 115.700 0.117 0.000 2.727 123 S HA 0.342 4.812 4.470 0.000 0.000 0.278 123 S C 0.524 175.208 174.600 0.141 0.000 1.186 123 S CA -0.589 57.706 58.200 0.158 0.000 0.836 123 S CB 1.151 64.410 63.200 0.099 0.000 1.186 123 S HN 0.381 nan 8.310 nan 0.000 0.499 124 E N 1.181 121.440 120.200 0.099 0.000 2.267 124 E HA -0.033 4.317 4.350 0.000 0.000 0.197 124 E C 1.382 178.015 176.600 0.055 0.000 0.998 124 E CA 1.575 58.015 56.400 0.068 0.000 0.830 124 E CB -0.135 29.594 29.700 0.049 0.000 0.751 124 E HN 0.683 nan 8.360 nan 0.000 0.491 125 S N -1.703 114.028 115.700 0.053 0.000 2.701 125 S HA 0.642 5.112 4.470 0.000 0.000 0.242 125 S C 0.277 174.893 174.600 0.026 0.000 1.025 125 S CA -0.229 57.993 58.200 0.037 0.000 1.016 125 S CB 0.978 64.199 63.200 0.034 0.000 0.977 125 S HN 0.156 nan 8.310 nan 0.000 0.546 126 A N 2.049 124.883 122.820 0.023 0.000 2.549 126 A HA 0.848 5.168 4.320 0.000 0.000 0.297 126 A C -3.229 174.323 177.584 -0.053 0.000 1.061 126 A CA -1.738 50.292 52.037 -0.012 0.000 0.690 126 A CB 1.052 20.044 19.000 -0.013 0.000 1.287 126 A HN 0.174 nan 8.150 nan 0.000 0.402 127 P HA 0.392 nan 4.420 nan 0.000 0.274 127 P C -2.786 174.310 177.300 -0.340 0.000 1.237 127 P CA -1.292 61.724 63.100 -0.141 0.000 0.793 127 P CB 0.169 31.812 31.700 -0.095 0.000 0.977 128 P HA 0.157 nan 4.420 nan 0.000 0.277 128 P C -0.744 176.200 177.300 -0.594 0.000 1.240 128 P CA -0.125 62.448 63.100 -0.878 0.000 0.798 128 P CB 0.756 31.475 31.700 -1.635 0.000 0.979 129 N N 2.561 120.780 118.700 -0.802 0.000 2.524 129 N HA 0.370 5.110 4.740 0.000 0.000 0.261 129 N C -0.412 174.718 175.510 -0.633 0.000 0.998 129 N CA -0.346 52.174 53.050 -0.882 0.000 0.915 129 N CB 1.344 38.724 38.487 -1.845 0.000 1.187 129 N HN 0.363 nan 8.380 nan 0.000 0.507 130 I N 1.922 122.323 120.570 -0.281 0.000 2.493 130 I HA 0.446 4.616 4.170 0.000 0.000 0.298 130 I C 0.050 176.218 176.117 0.084 0.000 0.998 130 I CA -0.788 60.489 61.300 -0.039 0.000 1.137 130 I CB 1.363 39.388 38.000 0.041 0.000 1.310 130 I HN 0.079 nan 8.210 nan 0.000 0.445 131 R N 4.838 125.445 120.500 0.178 0.000 2.561 131 R HA 0.675 5.015 4.340 0.000 0.000 0.297 131 R C -1.351 174.927 176.300 -0.037 0.000 0.969 131 R CA -0.880 55.282 56.100 0.103 0.000 0.879 131 R CB 2.282 32.720 30.300 0.230 0.000 1.178 131 R HN 0.333 nan 8.270 nan 0.000 0.445 132 V N 3.864 123.642 119.914 -0.227 0.000 2.495 132 V HA 0.494 4.614 4.120 0.000 0.000 0.298 132 V C -1.046 174.825 176.094 -0.372 0.000 1.031 132 V CA -0.849 61.294 62.300 -0.262 0.000 0.871 132 V CB 1.617 33.205 31.823 -0.391 0.000 0.988 132 V HN 0.553 nan 8.190 nan 0.000 0.432 133 Y N 4.915 125.327 120.300 0.187 0.000 2.393 133 Y HA 0.781 5.331 4.550 0.000 0.000 0.341 133 Y C -0.160 175.859 175.900 0.199 0.000 0.988 133 Y CA -0.726 57.462 58.100 0.146 0.000 1.078 133 Y CB 1.766 40.276 38.460 0.083 0.000 1.203 133 Y HN 0.751 nan 8.280 nan 0.000 0.453 134 Y N -1.241 119.101 120.300 0.070 0.000 2.725 134 Y HA 0.668 5.218 4.550 0.000 0.000 0.333 134 Y C -1.763 174.139 175.900 0.003 0.000 1.242 134 Y CA -1.514 56.597 58.100 0.018 0.000 1.059 134 Y CB 1.365 39.802 38.460 -0.038 0.000 1.306 134 Y HN 0.492 nan 8.280 nan 0.000 0.454 135 Q N 0.944 120.754 119.800 0.016 0.000 2.377 135 Q HA 0.443 4.783 4.340 0.000 0.000 0.271 135 Q C -0.497 175.506 176.000 0.006 0.000 1.077 135 Q CA -1.128 54.630 55.803 -0.075 0.000 0.820 135 Q CB 2.952 31.669 28.738 -0.036 0.000 1.347 135 Q HN 0.764 nan 8.270 nan 0.000 0.444 136 K N 0.041 120.372 120.400 -0.115 0.000 2.356 136 K HA 0.125 4.445 4.320 0.000 0.000 0.195 136 K C 0.550 177.118 176.600 -0.052 0.000 1.037 136 K CA 0.275 56.500 56.287 -0.103 0.000 1.014 136 K CB 0.755 33.087 32.500 -0.280 0.000 0.815 136 K HN 0.331 nan 8.250 nan 0.000 0.507 137 S N 0.105 115.784 115.700 -0.036 0.000 2.548 137 S HA 0.266 4.736 4.470 0.000 0.000 0.286 137 S C 0.014 174.608 174.600 -0.010 0.000 1.098 137 S CA -0.811 57.377 58.200 -0.020 0.000 0.930 137 S CB 1.156 64.344 63.200 -0.019 0.000 1.070 137 S HN 0.019 nan 8.310 nan 0.000 0.480 138 N N 2.188 120.886 118.700 -0.003 0.000 2.494 138 N HA 0.161 4.901 4.740 0.000 0.000 0.182 138 N C 0.137 175.648 175.510 0.003 0.000 1.076 138 N CA 0.394 53.446 53.050 0.004 0.000 0.908 138 N CB -0.332 38.159 38.487 0.006 0.000 0.967 138 N HN 0.553 nan 8.380 nan 0.000 0.449 139 L N 0.428 121.649 121.223 -0.003 0.000 2.417 139 L HA 0.157 4.497 4.340 0.000 0.000 0.268 139 L C 1.097 177.965 176.870 -0.004 0.000 1.158 139 L CA -0.413 54.425 54.840 -0.003 0.000 0.819 139 L CB 0.640 42.695 42.059 -0.006 0.000 1.112 139 L HN -0.070 nan 8.230 nan 0.000 0.458 140 S N 1.115 116.814 115.700 -0.001 0.000 2.558 140 S HA 0.256 4.726 4.470 0.000 0.000 0.293 140 S C 1.063 175.659 174.600 -0.008 0.000 1.292 140 S CA 0.651 58.851 58.200 -0.001 0.000 1.063 140 S CB 0.139 63.340 63.200 0.000 0.000 0.831 140 S HN 1.006 nan 8.310 nan 0.000 0.499 141 G N 3.251 112.045 108.800 -0.010 0.000 2.176 141 G HA2 -0.229 3.731 3.960 0.000 0.000 0.253 141 G HA3 -0.229 3.731 3.960 0.000 0.000 0.253 141 G C 0.237 175.112 174.900 -0.041 0.000 0.979 141 G CA 0.227 45.316 45.100 -0.019 0.000 0.641 141 G HN 0.903 nan 8.290 nan 0.000 0.530 142 S N 0.453 116.126 115.700 -0.046 0.000 2.593 142 S HA 0.592 5.062 4.470 0.000 0.000 0.269 142 S C 0.944 175.464 174.600 -0.134 0.000 1.334 142 S CA 0.251 58.411 58.200 -0.066 0.000 1.015 142 S CB 1.308 64.481 63.200 -0.046 0.000 0.912 142 S HN 1.421 nan 8.310 nan 0.000 0.541 143 S N 1.194 116.791 115.700 -0.171 0.000 2.652 143 S HA 0.572 5.042 4.470 0.000 0.000 0.270 143 S C -0.235 174.114 174.600 -0.418 0.000 1.243 143 S CA -0.834 57.157 58.200 -0.348 0.000 0.999 143 S CB 0.175 63.109 63.200 -0.443 0.000 0.973 143 S HN 0.535 nan 8.310 nan 0.000 0.544 144 I N 2.134 122.271 120.570 -0.723 0.000 2.353 144 I HA 0.329 4.499 4.170 0.000 0.000 0.293 144 I C 0.486 175.960 176.117 -1.071 0.000 0.992 144 I CA -0.498 60.322 61.300 -0.801 0.000 1.268 144 I CB 0.757 38.200 38.000 -0.927 0.000 1.387 144 I HN 0.630 nan 8.210 nan 0.000 0.478 145 H N 4.963 123.512 119.070 -0.868 0.000 2.567 145 H HA 0.457 5.013 4.556 0.000 0.000 0.345 145 H C -0.920 174.026 175.328 -0.637 0.000 1.169 145 H CA -0.664 54.883 56.048 -0.836 0.000 1.227 145 H CB 2.471 31.586 29.762 -1.079 0.000 1.607 145 H HN 0.543 nan 8.280 nan 0.000 0.534 146 E N 1.746 121.830 120.200 -0.194 0.000 2.256 146 E HA 0.221 4.571 4.350 0.000 0.000 0.268 146 E C -1.668 175.006 176.600 0.124 0.000 0.877 146 E CA -0.591 55.736 56.400 -0.122 0.000 0.757 146 E CB 1.680 31.327 29.700 -0.088 0.000 1.183 146 E HN 0.416 nan 8.360 nan 0.000 0.418 147 Y N 2.087 122.415 120.300 0.047 0.000 2.446 147 Y HA 0.461 5.011 4.550 0.000 0.000 0.338 147 Y C -0.577 175.460 175.900 0.228 0.000 1.055 147 Y CA -0.497 57.688 58.100 0.143 0.000 1.101 147 Y CB 1.934 40.421 38.460 0.044 0.000 1.221 147 Y HN 0.278 nan 8.280 nan 0.000 0.460 148 V N 4.044 124.123 119.914 0.275 0.000 2.487 148 V HA 0.190 4.311 4.120 0.000 0.000 0.298 148 V C -1.105 175.049 176.094 0.100 0.000 1.028 148 V CA -1.147 61.245 62.300 0.152 0.000 0.860 148 V CB 1.780 33.579 31.823 -0.039 0.000 0.991 148 V HN 0.768 nan 8.190 nan 0.000 0.427 149 W N 5.100 126.140 121.300 -0.434 0.000 2.349 149 W HA 0.484 5.144 4.660 -0.000 0.000 0.309 149 W C 0.266 176.474 176.519 -0.519 0.000 1.083 149 W CA -0.452 56.389 57.345 -0.840 0.000 1.224 149 W CB 2.056 30.741 29.460 -1.293 0.000 1.256 149 W HN 0.690 nan 8.180 nan 0.000 0.461 150 S N 3.024 118.106 115.700 -1.030 0.000 2.952 150 S HA 0.366 4.836 4.470 0.000 0.000 0.251 150 S C 0.683 174.742 174.600 -0.902 0.000 1.021 150 S CA 0.184 57.933 58.200 -0.752 0.000 1.067 150 S CB 0.409 63.343 63.200 -0.443 0.000 1.002 150 S HN 1.149 nan 8.310 nan 0.000 0.574 151 G N 1.383 109.179 108.800 -1.673 0.000 2.255 151 G HA2 -0.126 3.834 3.960 0.000 0.000 0.196 151 G HA3 -0.126 3.834 3.960 0.000 0.000 0.196 151 G C -0.237 173.735 174.900 -1.547 0.000 0.998 151 G CA 0.008 44.390 45.100 -1.196 0.000 0.656 151 G HN 0.980 nan 8.290 nan 0.000 0.490 152 K N -1.347 117.937 120.400 -1.859 0.000 2.607 152 K HA 0.508 4.828 4.320 0.000 0.000 0.287 152 K C -1.532 174.607 176.600 -0.767 0.000 0.996 152 K CA -1.359 54.255 56.287 -1.122 0.000 0.876 152 K CB 0.706 32.946 32.500 -0.433 0.000 1.496 152 K HN 0.067 nan 8.250 nan 0.000 0.415 153 W N 2.001 123.300 121.300 -0.001 0.000 2.338 153 W HA 0.374 5.034 4.660 -0.000 0.000 0.307 153 W C -0.029 176.538 176.519 0.080 0.000 1.167 153 W CA 0.179 57.648 57.345 0.207 0.000 1.208 153 W CB 1.877 31.586 29.460 0.415 0.000 1.228 153 W HN 0.680 nan 8.180 nan 0.000 0.499 154 T N -0.068 114.582 114.554 0.160 0.000 2.896 154 T HA 0.767 5.117 4.350 0.000 0.000 0.297 154 T C -0.370 173.917 174.700 -0.689 0.000 1.108 154 T CA -1.194 60.823 62.100 -0.139 0.000 1.004 154 T CB 1.443 70.239 68.868 -0.120 0.000 1.159 154 T HN 0.538 nan 8.240 nan 0.000 0.499 155 A N 0.802 123.189 122.820 -0.722 0.000 2.450 155 A HA 0.681 5.001 4.320 0.000 0.000 0.255 155 A C 0.905 178.300 177.584 -0.315 0.000 1.096 155 A CA 0.168 51.766 52.037 -0.732 0.000 0.778 155 A CB -0.370 18.491 19.000 -0.232 0.000 1.031 155 A HN 1.275 nan 8.150 nan 0.000 0.494 156 G N 0.393 109.062 108.800 -0.218 0.000 3.019 156 G HA2 0.620 4.580 3.960 0.000 0.000 0.152 156 G HA3 0.620 4.580 3.960 0.000 0.000 0.152 156 G C 0.422 175.328 174.900 0.011 0.000 1.320 156 G CA 0.039 45.105 45.100 -0.056 0.000 1.013 156 G HN 1.354 nan 8.290 nan 0.000 0.593 157 A N -0.690 122.182 122.820 0.088 0.000 2.313 157 A HA 0.623 4.943 4.320 0.000 0.000 0.261 157 A C 0.487 177.946 177.584 -0.209 0.000 1.090 157 A CA 0.551 52.632 52.037 0.073 0.000 0.807 157 A CB 0.323 19.494 19.000 0.286 0.000 1.055 157 A HN 1.700 nan 8.150 nan 0.000 0.492 158 S N -0.466 115.050 115.700 -0.307 0.000 2.548 158 S HA 0.889 5.359 4.470 0.000 0.000 0.286 158 S C -0.728 173.559 174.600 -0.523 0.000 1.098 158 S CA -0.555 57.211 58.200 -0.724 0.000 0.930 158 S CB 1.207 63.837 63.200 -0.949 0.000 1.070 158 S HN 1.671 nan 8.310 nan 0.000 0.480 159 F N -1.424 118.156 119.950 -0.616 0.000 2.741 159 F HA 0.906 5.433 4.527 0.000 0.000 0.311 159 F C 0.059 175.456 175.800 -0.671 0.000 1.149 159 F CA -0.100 57.521 58.000 -0.631 0.000 0.930 159 F CB 0.699 39.153 39.000 -0.910 0.000 1.312 159 F HN 1.447 nan 8.300 nan 0.000 0.450 160 G N 0.533 109.165 108.800 -0.280 0.000 2.756 160 G HA2 0.399 4.359 3.960 0.000 0.000 0.678 160 G HA3 0.399 4.359 3.960 0.000 0.000 0.678 160 G C -1.018 173.747 174.900 -0.226 0.000 1.349 160 G CA -0.432 44.486 45.100 -0.302 0.000 0.847 160 G HN 1.948 nan 8.290 nan 0.000 0.548 161 S N -0.394 115.231 115.700 -0.126 0.000 2.750 161 S HA 0.779 5.249 4.470 0.000 0.000 0.276 161 S C 0.014 174.617 174.600 0.005 0.000 1.165 161 S CA 0.911 59.073 58.200 -0.062 0.000 1.047 161 S CB 0.878 64.071 63.200 -0.011 0.000 1.056 161 S HN 2.141 nan 8.310 nan 0.000 0.481 162 T N 1.945 116.484 114.554 -0.024 0.000 2.950 162 T HA 0.846 5.196 4.350 0.000 0.000 0.288 162 T C 0.511 175.238 174.700 0.044 0.000 1.035 162 T CA -0.467 61.665 62.100 0.054 0.000 1.028 162 T CB 1.347 70.219 68.868 0.007 0.000 1.109 162 T HN 1.031 nan 8.240 nan 0.000 0.514 163 A N 2.739 125.598 122.820 0.065 0.000 2.547 163 A HA 0.472 4.792 4.320 0.000 0.000 0.233 163 A C -2.091 175.515 177.584 0.037 0.000 1.067 163 A CA -1.067 50.993 52.037 0.039 0.000 0.763 163 A CB -0.878 18.145 19.000 0.037 0.000 1.007 163 A HN 0.788 nan 8.150 nan 0.000 0.506 164 P HA 0.190 nan 4.420 nan 0.000 0.267 164 P C 0.713 178.040 177.300 0.045 0.000 1.209 164 P CA 1.458 64.573 63.100 0.026 0.000 0.763 164 P CB 0.460 32.172 31.700 0.020 0.000 0.816 165 G N 2.024 110.850 108.800 0.044 0.000 2.305 165 G HA2 -0.262 3.698 3.960 0.000 0.000 0.287 165 G HA3 -0.262 3.698 3.960 0.000 0.000 0.287 165 G C 0.444 175.402 174.900 0.097 0.000 1.036 165 G CA 0.424 45.563 45.100 0.066 0.000 0.887 165 G HN 0.806 nan 8.290 nan 0.000 0.505 166 T N -0.051 114.557 114.554 0.091 0.000 2.939 166 T HA 0.445 4.795 4.350 0.000 0.000 0.319 166 T C 1.520 176.318 174.700 0.163 0.000 1.082 166 T CA 0.979 63.154 62.100 0.126 0.000 1.133 166 T CB 0.269 69.222 68.868 0.142 0.000 1.019 166 T HN 1.499 nan 8.240 nan 0.000 0.548 167 G N 3.322 112.241 108.800 0.198 0.000 2.554 167 G HA2 0.477 4.437 3.960 0.000 0.000 0.238 167 G HA3 0.477 4.437 3.960 0.000 0.000 0.238 167 G C -0.552 174.493 174.900 0.242 0.000 1.259 167 G CA -0.473 44.770 45.100 0.238 0.000 0.843 167 G HN 0.862 nan 8.290 nan 0.000 0.582 168 I N 0.593 121.317 120.570 0.255 0.000 2.534 168 I HA 0.469 4.640 4.170 0.000 0.000 0.288 168 I C 0.389 176.687 176.117 0.302 0.000 1.077 168 I CA -0.760 60.701 61.300 0.267 0.000 1.051 168 I CB 2.490 40.620 38.000 0.216 0.000 1.234 168 I HN 0.643 nan 8.210 nan 0.000 0.425 169 G N 3.998 113.004 108.800 0.343 0.000 2.452 169 G HA2 0.832 4.792 3.960 0.000 0.000 0.324 169 G HA3 0.832 4.792 3.960 0.000 0.000 0.324 169 G C -1.330 173.788 174.900 0.363 0.000 1.214 169 G CA -0.614 44.714 45.100 0.381 0.000 0.947 169 G HN 0.772 nan 8.290 nan 0.000 0.478 170 A N 0.962 123.991 122.820 0.349 0.000 2.408 170 A HA 0.847 5.167 4.320 0.000 0.000 0.295 170 A C -0.541 177.255 177.584 0.352 0.000 1.040 170 A CA -0.601 51.610 52.037 0.290 0.000 0.707 170 A CB 2.174 21.330 19.000 0.260 0.000 1.235 170 A HN 1.051 nan 8.150 nan 0.000 0.418 171 T N 0.807 115.561 114.554 0.332 0.000 2.993 171 T HA 0.629 4.979 4.350 0.000 0.000 0.312 171 T C -0.779 174.083 174.700 0.269 0.000 1.115 171 T CA 0.326 62.622 62.100 0.327 0.000 1.027 171 T CB 1.160 70.229 68.868 0.335 0.000 1.116 171 T HN 1.750 nan 8.240 nan 0.000 0.464 172 A N 4.655 127.638 122.820 0.271 0.000 2.316 172 A HA 0.509 4.829 4.320 0.000 0.000 0.311 172 A C 1.424 179.087 177.584 0.133 0.000 1.339 172 A CA -0.658 51.490 52.037 0.185 0.000 0.960 172 A CB -0.632 18.526 19.000 0.263 0.000 1.152 172 A HN 0.977 nan 8.150 nan 0.000 0.547 173 I N 0.513 121.119 120.570 0.061 0.000 3.251 173 I HA 0.422 4.592 4.170 0.000 0.000 0.277 173 I C 0.712 176.831 176.117 0.004 0.000 1.268 173 I CA 0.557 61.879 61.300 0.036 0.000 1.449 173 I CB 0.099 38.094 38.000 -0.008 0.000 1.083 173 I HN 0.488 nan 8.210 nan 0.000 0.464 174 G N 0.723 109.498 108.800 -0.042 0.000 2.600 174 G HA2 0.474 4.434 3.960 0.000 0.000 0.293 174 G HA3 0.474 4.434 3.960 0.000 0.000 0.293 174 G C -3.232 171.553 174.900 -0.191 0.000 1.408 174 G CA -1.073 43.990 45.100 -0.062 0.000 0.782 174 G HN -0.186 nan 8.290 nan 0.000 0.482 175 P HA 0.273 nan 4.420 nan 0.000 0.261 175 P C 0.939 177.802 177.300 -0.728 0.000 1.203 175 P CA 1.577 64.437 63.100 -0.399 0.000 0.767 175 P CB 0.725 32.391 31.700 -0.056 0.000 0.785 176 G N 2.861 110.582 108.800 -1.798 0.000 2.187 176 G HA2 -0.321 3.640 3.960 0.000 0.000 0.261 176 G HA3 -0.321 3.640 3.960 0.000 0.000 0.261 176 G C 0.263 174.787 174.900 -0.626 0.000 1.000 176 G CA -0.090 44.138 45.100 -1.453 0.000 0.718 176 G HN 0.668 nan 8.290 nan 0.000 0.519 177 R N -0.132 120.069 120.500 -0.498 0.000 2.337 177 R HA 0.665 5.005 4.340 0.000 0.000 0.319 177 R C -0.085 176.121 176.300 -0.157 0.000 0.954 177 R CA -0.722 55.253 56.100 -0.208 0.000 0.840 177 R CB 0.388 30.596 30.300 -0.154 0.000 1.164 177 R HN 0.219 nan 8.270 nan 0.000 0.472 178 L N 4.119 125.285 121.223 -0.096 0.000 2.346 178 L HA 0.676 5.016 4.340 0.000 0.000 0.274 178 L C -0.152 176.728 176.870 0.018 0.000 1.007 178 L CA -1.263 53.580 54.840 0.004 0.000 0.818 178 L CB 1.841 43.949 42.059 0.082 0.000 1.284 178 L HN 0.432 nan 8.230 nan 0.000 0.424 179 R N 3.494 124.033 120.500 0.065 0.000 2.532 179 R HA 0.613 4.953 4.340 0.000 0.000 0.297 179 R C -1.277 174.955 176.300 -0.114 0.000 0.984 179 R CA -0.704 55.368 56.100 -0.048 0.000 0.884 179 R CB 2.537 32.856 30.300 0.031 0.000 1.182 179 R HN 0.412 nan 8.270 nan 0.000 0.442 180 I N 3.910 124.299 120.570 -0.302 0.000 2.433 180 I HA 0.405 4.575 4.170 0.000 0.000 0.292 180 I C -0.538 175.336 176.117 -0.405 0.000 1.001 180 I CA -1.063 60.099 61.300 -0.230 0.000 1.119 180 I CB 1.203 39.105 38.000 -0.163 0.000 1.289 180 I HN 0.445 nan 8.210 nan 0.000 0.438 181 Y N 6.550 126.968 120.300 0.196 0.000 2.393 181 Y HA 0.643 5.193 4.550 0.000 0.000 0.341 181 Y C -0.133 175.900 175.900 0.221 0.000 0.988 181 Y CA -0.719 57.466 58.100 0.141 0.000 1.078 181 Y CB 1.806 40.321 38.460 0.092 0.000 1.203 181 Y HN 0.551 nan 8.280 nan 0.000 0.453 182 Y N -1.060 119.332 120.300 0.154 0.000 2.725 182 Y HA 0.527 5.077 4.550 0.000 0.000 0.333 182 Y C -1.570 174.344 175.900 0.023 0.000 1.242 182 Y CA -1.615 56.537 58.100 0.087 0.000 1.059 182 Y CB 1.479 39.966 38.460 0.045 0.000 1.306 182 Y HN 0.523 nan 8.280 nan 0.000 0.454 183 Q N 1.930 121.789 119.800 0.098 0.000 2.290 183 Q HA 0.777 5.117 4.340 0.000 0.000 0.259 183 Q C -0.719 175.336 176.000 0.091 0.000 0.941 183 Q CA -0.678 55.103 55.803 -0.037 0.000 0.912 183 Q CB 1.650 30.372 28.738 -0.027 0.000 1.244 183 Q HN 0.983 nan 8.270 nan 0.000 0.441 184 A N 1.972 124.779 122.820 -0.022 0.000 2.240 184 A HA 0.285 4.606 4.320 0.000 0.000 0.292 184 A C 1.056 178.649 177.584 0.016 0.000 1.121 184 A CA 0.145 52.222 52.037 0.066 0.000 0.851 184 A CB 0.281 19.285 19.000 0.005 0.000 1.167 184 A HN 0.942 nan 8.150 nan 0.000 0.503 185 T N -1.782 112.785 114.554 0.022 0.000 2.962 185 T HA -0.117 4.233 4.350 0.000 0.000 0.270 185 T C 0.672 175.358 174.700 -0.022 0.000 1.088 185 T CA 1.480 63.581 62.100 0.002 0.000 1.127 185 T CB -0.425 68.445 68.868 0.004 0.000 0.883 185 T HN 0.723 nan 8.240 nan 0.000 0.493 186 D N 0.905 121.281 120.400 -0.040 0.000 2.319 186 D HA 0.044 4.684 4.640 0.000 0.000 0.230 186 D C 0.480 176.729 176.300 -0.086 0.000 1.094 186 D CA -0.247 53.718 54.000 -0.059 0.000 0.856 186 D CB -0.708 40.053 40.800 -0.065 0.000 0.915 186 D HN 0.254 nan 8.370 nan 0.000 0.517 187 N N -0.300 118.346 118.700 -0.090 0.000 2.909 187 N HA -0.168 4.572 4.740 0.000 0.000 0.242 187 N C -0.612 174.775 175.510 -0.204 0.000 0.975 187 N CA 0.636 53.612 53.050 -0.122 0.000 0.921 187 N CB -1.121 37.306 38.487 -0.100 0.000 1.112 187 N HN 0.471 nan 8.380 nan 0.000 0.581 188 K N 0.970 121.236 120.400 -0.223 0.000 2.298 188 K HA 0.215 4.535 4.320 0.000 0.000 0.280 188 K C 0.782 177.143 176.600 -0.398 0.000 1.032 188 K CA -0.510 55.580 56.287 -0.329 0.000 0.958 188 K CB 0.987 33.303 32.500 -0.307 0.000 0.978 188 K HN 0.009 nan 8.250 nan 0.000 0.472 189 I N 3.893 124.134 120.570 -0.549 0.000 2.618 189 I HA 0.038 4.209 4.170 0.000 0.000 0.284 189 I C 0.841 176.653 176.117 -0.508 0.000 1.146 189 I CA 0.629 61.615 61.300 -0.524 0.000 1.425 189 I CB -0.137 37.475 38.000 -0.648 0.000 1.383 189 I HN 0.524 nan 8.210 nan 0.000 0.562 190 R N 3.838 124.009 120.500 -0.549 0.000 2.905 190 R HA 0.630 4.970 4.340 0.000 0.000 0.260 190 R C -0.711 175.325 176.300 -0.441 0.000 1.086 190 R CA -0.947 54.837 56.100 -0.527 0.000 0.978 190 R CB 2.457 32.440 30.300 -0.528 0.000 1.215 190 R HN 0.609 nan 8.270 nan 0.000 0.480 191 E N 0.780 120.855 120.200 -0.208 0.000 2.275 191 E HA 0.264 4.614 4.350 0.000 0.000 0.270 191 E C -1.654 174.906 176.600 -0.067 0.000 0.882 191 E CA -0.568 55.720 56.400 -0.187 0.000 0.758 191 E CB 1.603 31.271 29.700 -0.052 0.000 1.195 191 E HN 0.509 nan 8.360 nan 0.000 0.419 192 H N 1.529 120.494 119.070 -0.175 0.000 2.524 192 H HA 0.532 5.088 4.556 0.000 0.000 0.353 192 H C -1.166 174.041 175.328 -0.201 0.000 1.136 192 H CA -0.161 55.757 56.048 -0.218 0.000 1.193 192 H CB 1.185 30.668 29.762 -0.464 0.000 1.558 192 H HN 0.479 nan 8.280 nan 0.000 0.515 193 C N 3.991 123.082 119.300 -0.348 0.000 2.626 193 C HA 0.324 4.785 4.460 0.000 0.000 0.310 193 C C -1.133 173.511 174.990 -0.577 0.000 1.191 193 C CA -1.072 57.624 59.018 -0.538 0.000 1.517 193 C CB 0.781 27.811 27.740 -1.182 0.000 2.102 193 C HN 0.774 nan 8.230 nan 0.000 0.479 194 W N 3.313 124.136 121.300 -0.794 0.000 2.619 194 W HA 0.359 5.019 4.660 0.000 0.000 0.327 194 W C -0.917 175.326 176.519 -0.459 0.000 1.027 194 W CA -0.118 56.698 57.345 -0.883 0.000 1.233 194 W CB 1.657 30.189 29.460 -1.546 0.000 1.370 194 W HN 0.773 nan 8.180 nan 0.000 0.453 195 D N 1.739 121.859 120.400 -0.466 0.000 2.463 195 D HA -0.030 4.610 4.640 0.000 0.000 0.237 195 D C 1.662 177.766 176.300 -0.327 0.000 1.013 195 D CA 1.450 55.296 54.000 -0.257 0.000 0.910 195 D CB 0.745 41.465 40.800 -0.134 0.000 1.080 195 D HN 0.408 nan 8.370 nan 0.000 0.498 196 S N -0.246 115.050 115.700 -0.674 0.000 3.916 196 S HA -0.003 4.467 4.470 0.000 0.000 0.231 196 S C 0.803 175.079 174.600 -0.541 0.000 1.161 196 S CA -0.112 57.849 58.200 -0.399 0.000 0.938 196 S CB 0.235 63.276 63.200 -0.265 0.000 1.170 196 S HN 0.103 nan 8.310 nan 0.000 0.508 197 N N 1.722 119.871 118.700 -0.918 0.000 2.081 197 N HA 0.273 5.013 4.740 0.000 0.000 0.230 197 N C -0.452 174.481 175.510 -0.962 0.000 1.351 197 N CA 0.506 53.134 53.050 -0.705 0.000 0.840 197 N CB 1.034 39.362 38.487 -0.264 0.000 1.189 197 N HN 0.650 nan 8.380 nan 0.000 0.503 198 S N -1.671 113.127 115.700 -1.504 0.000 2.567 198 S HA 0.550 5.020 4.470 0.000 0.000 0.270 198 S C -1.746 172.512 174.600 -0.569 0.000 1.152 198 S CA -1.042 56.729 58.200 -0.714 0.000 0.835 198 S CB 0.553 63.605 63.200 -0.246 0.000 1.115 198 S HN 0.195 nan 8.310 nan 0.000 0.459 199 W N 1.896 123.255 121.300 0.098 0.000 2.316 199 W HA 0.654 5.314 4.660 0.000 0.000 0.321 199 W C -0.233 176.302 176.519 0.026 0.000 1.203 199 W CA 0.028 57.443 57.345 0.116 0.000 1.214 199 W CB 0.963 30.559 29.460 0.227 0.000 1.169 199 W HN 0.800 nan 8.180 nan 0.000 0.561 200 Y N -0.591 119.679 120.300 -0.051 0.000 2.625 200 Y HA 0.695 5.245 4.550 0.000 0.000 0.338 200 Y C -1.099 174.480 175.900 -0.535 0.000 1.123 200 Y CA -2.066 55.896 58.100 -0.230 0.000 1.046 200 Y CB 0.188 38.549 38.460 -0.165 0.000 1.299 200 Y HN 0.033 nan 8.280 nan 0.000 0.464 201 V N 3.129 122.890 119.914 -0.256 0.000 2.470 201 V HA 0.451 4.571 4.120 0.000 0.000 0.276 201 V C 0.938 176.997 176.094 -0.059 0.000 1.040 201 V CA 0.384 62.520 62.300 -0.274 0.000 1.008 201 V CB 0.330 32.124 31.823 -0.049 0.000 0.990 201 V HN 1.039 nan 8.190 nan 0.000 0.477 202 G N 3.402 112.113 108.800 -0.149 0.000 2.599 202 G HA2 0.412 4.372 3.960 0.000 0.000 0.264 202 G HA3 0.412 4.372 3.960 0.000 0.000 0.264 202 G C 1.085 176.025 174.900 0.067 0.000 1.200 202 G CA 0.008 45.108 45.100 0.000 0.000 0.896 202 G HN 0.944 nan 8.290 nan 0.000 0.536 203 G N -0.692 108.200 108.800 0.153 0.000 2.534 203 G HA2 0.011 3.971 3.960 0.000 0.000 0.217 203 G HA3 0.011 3.971 3.960 0.000 0.000 0.217 203 G C 0.457 175.383 174.900 0.043 0.000 1.128 203 G CA -0.106 45.073 45.100 0.133 0.000 0.784 203 G HN 0.399 nan 8.290 nan 0.000 0.542 204 F N 2.956 122.809 119.950 -0.160 0.000 2.456 204 F HA 0.500 5.027 4.527 0.000 0.000 0.358 204 F C 0.354 175.930 175.800 -0.374 0.000 1.095 204 F CA -0.964 56.728 58.000 -0.512 0.000 1.216 204 F CB 1.138 39.569 39.000 -0.948 0.000 1.125 204 F HN 0.074 nan 8.300 nan 0.000 0.549 205 S N 4.413 119.267 115.700 -1.410 0.000 2.550 205 S HA 0.919 5.389 4.470 0.000 0.000 0.270 205 S C -1.340 172.523 174.600 -1.228 0.000 1.145 205 S CA -0.412 57.041 58.200 -1.245 0.000 0.852 205 S CB 1.347 64.193 63.200 -0.590 0.000 1.119 205 S HN 1.462 nan 8.310 nan 0.000 0.465 206 A N 1.449 123.702 122.820 -0.944 0.000 2.513 206 A HA 0.779 5.099 4.320 0.000 0.000 0.296 206 A C -0.065 177.219 177.584 -0.500 0.000 1.052 206 A CA -0.242 51.433 52.037 -0.604 0.000 0.714 206 A CB 1.204 19.927 19.000 -0.463 0.000 1.279 206 A HN 2.082 nan 8.150 nan 0.000 0.397 207 S N 1.457 116.967 115.700 -0.316 0.000 2.560 207 S HA 0.638 5.108 4.470 0.000 0.000 0.284 207 S C 0.248 174.659 174.600 -0.315 0.000 1.327 207 S CA 0.459 58.497 58.200 -0.270 0.000 1.055 207 S CB 0.899 64.001 63.200 -0.162 0.000 0.868 207 S HN 2.323 nan 8.310 nan 0.000 0.506 208 A N 2.920 125.545 122.820 -0.324 0.000 2.587 208 A HA 0.737 5.057 4.320 0.000 0.000 0.293 208 A C 0.021 177.503 177.584 -0.170 0.000 1.087 208 A CA -0.914 50.934 52.037 -0.316 0.000 0.692 208 A CB 1.022 19.643 19.000 -0.632 0.000 1.291 208 A HN 0.900 nan 8.150 nan 0.000 0.407 209 S N 0.579 116.230 115.700 -0.082 0.000 2.566 209 S HA 0.412 4.882 4.470 0.000 0.000 0.280 209 S C 0.800 175.381 174.600 -0.031 0.000 1.343 209 S CA 0.242 58.426 58.200 -0.027 0.000 1.036 209 S CB 0.588 63.807 63.200 0.031 0.000 0.866 209 S HN 1.621 nan 8.310 nan 0.000 0.526 210 A N 1.666 124.474 122.820 -0.021 0.000 2.520 210 A HA 0.491 4.811 4.320 0.000 0.000 0.245 210 A C 1.412 179.001 177.584 0.008 0.000 1.072 210 A CA 0.162 52.191 52.037 -0.014 0.000 0.761 210 A CB -0.991 18.004 19.000 -0.010 0.000 1.004 210 A HN 1.921 nan 8.150 nan 0.000 0.499 211 G N 1.067 109.878 108.800 0.019 0.000 2.160 211 G HA2 -0.019 3.941 3.960 0.000 0.000 0.244 211 G HA3 -0.019 3.941 3.960 0.000 0.000 0.244 211 G C 0.287 175.230 174.900 0.071 0.000 1.022 211 G CA 0.328 45.457 45.100 0.048 0.000 0.741 211 G HN 2.232 nan 8.290 nan 0.000 0.508 212 V N -1.631 118.332 119.914 0.082 0.000 2.811 212 V HA 0.751 4.871 4.120 0.000 0.000 0.302 212 V C 1.029 177.247 176.094 0.208 0.000 1.063 212 V CA 0.024 62.412 62.300 0.147 0.000 1.088 212 V CB 1.587 33.529 31.823 0.199 0.000 0.982 212 V HN 0.962 nan 8.190 nan 0.000 0.485 213 S N 3.621 119.471 115.700 0.251 0.000 2.545 213 S HA 0.670 5.140 4.470 0.000 0.000 0.275 213 S C -0.463 174.360 174.600 0.372 0.000 1.299 213 S CA -0.596 57.816 58.200 0.354 0.000 1.048 213 S CB -0.150 63.286 63.200 0.394 0.000 0.938 213 S HN 0.633 nan 8.310 nan 0.000 0.496 214 I N 3.045 123.839 120.570 0.374 0.000 2.608 214 I HA 0.711 4.881 4.170 0.000 0.000 0.295 214 I C -0.158 176.194 176.117 0.392 0.000 1.049 214 I CA -0.744 60.791 61.300 0.392 0.000 1.063 214 I CB 2.075 40.278 38.000 0.338 0.000 1.248 214 I HN 0.738 nan 8.210 nan 0.000 0.424 215 A N 4.150 127.224 122.820 0.422 0.000 2.556 215 A HA 1.002 5.323 4.320 0.000 0.000 0.294 215 A C -1.482 176.352 177.584 0.417 0.000 1.091 215 A CA -0.596 51.698 52.037 0.428 0.000 0.704 215 A CB 2.037 21.304 19.000 0.445 0.000 1.300 215 A HN 0.890 nan 8.150 nan 0.000 0.406 216 A N 0.385 123.447 122.820 0.402 0.000 2.547 216 A HA 0.766 5.086 4.320 0.000 0.000 0.297 216 A C -0.840 176.971 177.584 0.378 0.000 1.056 216 A CA -0.155 52.073 52.037 0.319 0.000 0.688 216 A CB 0.749 19.912 19.000 0.272 0.000 1.282 216 A HN 2.148 nan 8.150 nan 0.000 0.400 217 I N -0.774 120.019 120.570 0.372 0.000 3.145 217 I HA 0.968 5.138 4.170 0.000 0.000 0.313 217 I C -0.131 176.202 176.117 0.360 0.000 1.122 217 I CA -0.657 60.887 61.300 0.407 0.000 0.987 217 I CB 2.313 40.603 38.000 0.485 0.000 1.236 217 I HN 0.949 nan 8.210 nan 0.000 0.453 218 S N 0.475 116.415 115.700 0.399 0.000 2.588 218 S HA 0.873 5.343 4.470 0.000 0.000 0.269 218 S C -1.657 173.231 174.600 0.479 0.000 1.157 218 S CA -0.656 57.730 58.200 0.309 0.000 0.824 218 S CB 1.069 64.359 63.200 0.150 0.000 1.126 218 S HN 1.552 nan 8.310 nan 0.000 0.464 219 W N -0.519 120.844 121.300 0.106 0.000 3.059 219 W HA 0.767 5.427 4.660 0.000 0.000 0.329 219 W C 0.027 176.592 176.519 0.076 0.000 1.246 219 W CA -0.141 57.265 57.345 0.103 0.000 1.190 219 W CB 0.165 29.687 29.460 0.103 0.000 1.423 219 W HN 1.942 nan 8.180 nan 0.000 0.571 220 G N 0.452 109.395 108.800 0.238 0.000 2.782 220 G HA2 -0.108 3.852 3.960 0.000 0.000 0.228 220 G HA3 -0.108 3.852 3.960 0.000 0.000 0.228 220 G C 0.265 175.175 174.900 0.016 0.000 1.372 220 G CA -0.117 45.056 45.100 0.121 0.000 0.862 220 G HN 1.210 nan 8.290 nan 0.000 0.547 221 S N -0.576 115.132 115.700 0.014 0.000 2.524 221 S HA 0.090 4.560 4.470 0.000 0.000 0.216 221 S C 2.446 177.025 174.600 -0.035 0.000 0.987 221 S CA 1.423 59.623 58.200 0.001 0.000 0.909 221 S CB 0.009 63.221 63.200 0.020 0.000 0.781 221 S HN 0.837 nan 8.310 nan 0.000 0.521 222 T N 3.325 117.831 114.554 -0.079 0.000 2.684 222 T HA -0.044 4.306 4.350 0.000 0.000 0.267 222 T C -1.051 173.613 174.700 -0.060 0.000 1.036 222 T CA 1.070 63.111 62.100 -0.098 0.000 1.148 222 T CB -1.099 67.670 68.868 -0.165 0.000 0.863 222 T HN 0.457 nan 8.240 nan 0.000 0.436 223 P HA 0.345 nan 4.420 nan 0.000 0.287 223 P C -0.945 176.213 177.300 -0.237 0.000 1.296 223 P CA -0.604 62.410 63.100 -0.142 0.000 0.811 223 P CB 0.794 32.437 31.700 -0.095 0.000 1.211 224 N N 0.056 118.441 118.700 -0.526 0.000 2.372 224 N HA 0.458 5.198 4.740 0.000 0.000 0.291 224 N C -0.493 174.642 175.510 -0.625 0.000 1.024 224 N CA -0.334 52.240 53.050 -0.793 0.000 0.873 224 N CB 1.699 39.146 38.487 -1.735 0.000 1.206 224 N HN 0.338 nan 8.380 nan 0.000 0.486 225 I N 1.551 121.886 120.570 -0.393 0.000 2.608 225 I HA 0.440 4.611 4.170 0.000 0.000 0.295 225 I C -0.256 175.767 176.117 -0.157 0.000 1.049 225 I CA -0.846 60.328 61.300 -0.208 0.000 1.063 225 I CB 1.883 39.765 38.000 -0.197 0.000 1.248 225 I HN 0.120 nan 8.210 nan 0.000 0.424 226 R N 4.724 125.207 120.500 -0.028 0.000 2.513 226 R HA 0.635 4.975 4.340 0.000 0.000 0.301 226 R C -1.343 174.771 176.300 -0.311 0.000 0.968 226 R CA -0.850 55.167 56.100 -0.138 0.000 0.872 226 R CB 2.369 32.676 30.300 0.012 0.000 1.177 226 R HN 0.351 nan 8.270 nan 0.000 0.444 227 V N 4.371 124.006 119.914 -0.467 0.000 2.417 227 V HA 0.469 4.589 4.120 0.000 0.000 0.291 227 V C -0.925 174.896 176.094 -0.456 0.000 1.024 227 V CA -0.821 61.226 62.300 -0.422 0.000 0.861 227 V CB 1.320 32.808 31.823 -0.558 0.000 0.985 227 V HN 0.529 nan 8.190 nan 0.000 0.436 228 Y N 3.422 123.796 120.300 0.123 0.000 2.429 228 Y HA 0.734 5.284 4.550 0.000 0.000 0.342 228 Y C -0.233 175.838 175.900 0.285 0.000 1.004 228 Y CA -0.761 57.360 58.100 0.036 0.000 1.075 228 Y CB 1.848 40.332 38.460 0.041 0.000 1.214 228 Y HN 0.829 nan 8.280 nan 0.000 0.455 229 W N 1.662 123.093 121.300 0.218 0.000 3.167 229 W HA 0.772 5.432 4.660 0.000 0.000 0.324 229 W C -1.976 174.654 176.519 0.186 0.000 1.230 229 W CA -1.116 56.338 57.345 0.181 0.000 1.184 229 W CB 1.424 30.947 29.460 0.105 0.000 1.414 229 W HN 0.511 nan 8.180 nan 0.000 0.551 230 Q N 2.791 122.809 119.800 0.364 0.000 2.327 230 Q HA 0.262 4.602 4.340 0.000 0.000 0.265 230 Q C -1.637 174.479 176.000 0.193 0.000 0.993 230 Q CA -0.805 55.136 55.803 0.229 0.000 0.885 230 Q CB 2.529 31.341 28.738 0.124 0.000 1.379 230 Q HN 0.669 nan 8.270 nan 0.000 0.408 231 K N 1.860 122.358 120.400 0.163 0.000 2.172 231 K HA 0.531 4.851 4.320 0.000 0.000 0.276 231 K C 0.071 176.697 176.600 0.044 0.000 1.013 231 K CA -0.185 56.153 56.287 0.085 0.000 0.913 231 K CB 1.014 33.565 32.500 0.085 0.000 1.055 231 K HN 0.731 nan 8.250 nan 0.000 0.461 232 G N 2.809 111.604 108.800 -0.009 0.000 2.353 232 G HA2 0.021 3.981 3.960 0.000 0.000 0.239 232 G HA3 0.021 3.981 3.960 0.000 0.000 0.239 232 G C -0.027 174.886 174.900 0.021 0.000 1.295 232 G CA -0.165 44.934 45.100 -0.003 0.000 0.884 232 G HN 0.865 nan 8.290 nan 0.000 0.537 233 R N -0.183 120.336 120.500 0.031 0.000 3.951 233 R HA -0.137 4.203 4.340 0.000 0.000 0.352 233 R C 0.330 176.644 176.300 0.024 0.000 1.178 233 R CA 1.675 57.791 56.100 0.028 0.000 0.949 233 R CB -1.658 28.660 30.300 0.030 0.000 1.452 233 R HN 0.880 nan 8.270 nan 0.000 0.540 234 E N 0.010 120.226 120.200 0.027 0.000 2.355 234 E HA 0.339 4.689 4.350 0.000 0.000 0.261 234 E C -0.218 176.376 176.600 -0.010 0.000 0.943 234 E CA -0.999 55.422 56.400 0.036 0.000 0.806 234 E CB 1.138 30.896 29.700 0.096 0.000 1.286 234 E HN -0.027 nan 8.360 nan 0.000 0.424 235 E N 0.857 121.025 120.200 -0.053 0.000 2.349 235 E HA 0.131 4.481 4.350 0.000 0.000 0.262 235 E C -0.305 176.147 176.600 -0.246 0.000 1.088 235 E CA -0.581 55.697 56.400 -0.203 0.000 0.899 235 E CB 0.782 30.283 29.700 -0.332 0.000 1.044 235 E HN 0.205 nan 8.360 nan 0.000 0.420 236 L N 2.322 123.309 121.223 -0.394 0.000 2.453 236 L HA 0.054 4.394 4.340 0.000 0.000 0.272 236 L C -1.041 175.441 176.870 -0.648 0.000 1.182 236 L CA 0.442 55.019 54.840 -0.438 0.000 0.858 236 L CB -0.218 41.455 42.059 -0.644 0.000 1.120 236 L HN 0.320 nan 8.230 nan 0.000 0.474 237 Y N 3.238 123.157 120.300 -0.636 0.000 2.487 237 Y HA 0.564 5.114 4.550 0.000 0.000 0.337 237 Y C -0.027 175.308 175.900 -0.942 0.000 1.076 237 Y CA -0.568 56.999 58.100 -0.887 0.000 1.115 237 Y CB 1.600 39.215 38.460 -1.410 0.000 1.235 237 Y HN 0.585 nan 8.280 nan 0.000 0.468 238 E N 1.476 121.300 120.200 -0.627 0.000 2.275 238 E HA 0.744 5.094 4.350 0.000 0.000 0.270 238 E C -1.754 174.629 176.600 -0.361 0.000 0.882 238 E CA -0.901 55.162 56.400 -0.563 0.000 0.758 238 E CB 1.496 30.986 29.700 -0.350 0.000 1.195 238 E HN 0.739 nan 8.360 nan 0.000 0.419 239 A N 2.614 125.281 122.820 -0.255 0.000 2.324 239 A HA 0.847 5.167 4.320 0.000 0.000 0.330 239 A C -0.982 176.668 177.584 0.109 0.000 1.165 239 A CA -0.223 51.867 52.037 0.087 0.000 0.813 239 A CB 1.538 20.691 19.000 0.254 0.000 1.197 239 A HN 0.575 nan 8.150 nan 0.000 0.484 240 A N 1.135 124.093 122.820 0.229 0.000 2.356 240 A HA 0.643 4.963 4.320 0.000 0.000 0.310 240 A C -1.430 176.109 177.584 -0.074 0.000 1.075 240 A CA -0.355 51.711 52.037 0.049 0.000 0.746 240 A CB 0.774 19.768 19.000 -0.010 0.000 1.221 240 A HN 1.209 nan 8.150 nan 0.000 0.443 241 Y N 1.478 121.399 120.300 -0.632 0.000 2.341 241 Y HA 0.554 5.104 4.550 0.000 0.000 0.338 241 Y C 0.705 176.241 175.900 -0.607 0.000 0.965 241 Y CA -0.005 57.506 58.100 -0.981 0.000 1.108 241 Y CB 1.983 39.385 38.460 -1.764 0.000 1.180 241 Y HN 0.690 nan 8.280 nan 0.000 0.458 242 G N 2.139 110.420 108.800 -0.866 0.000 4.379 242 G HA2 0.438 4.399 3.960 0.000 0.000 0.290 242 G HA3 0.438 4.399 3.960 0.000 0.000 0.290 242 G C 0.612 175.046 174.900 -0.777 0.000 1.065 242 G CA 0.046 44.754 45.100 -0.655 0.000 0.833 242 G HN 1.474 nan 8.290 nan 0.000 0.512 243 G N -0.176 107.732 108.800 -1.488 0.000 2.428 243 G HA2 0.032 3.992 3.960 0.000 0.000 0.199 243 G HA3 0.032 3.992 3.960 0.000 0.000 0.199 243 G C 0.424 174.777 174.900 -0.912 0.000 1.005 243 G CA 0.524 45.042 45.100 -0.969 0.000 0.671 243 G HN 1.698 nan 8.290 nan 0.000 0.485 244 S N -1.023 114.103 115.700 -0.956 0.000 2.618 244 S HA 0.710 5.180 4.470 0.000 0.000 0.277 244 S C -1.061 173.287 174.600 -0.419 0.000 1.138 244 S CA -0.837 57.093 58.200 -0.450 0.000 0.844 244 S CB 1.610 64.716 63.200 -0.157 0.000 1.127 244 S HN 0.568 nan 8.310 nan 0.000 0.474 245 W N 2.632 124.002 121.300 0.117 0.000 2.316 245 W HA 0.452 5.112 4.660 0.000 0.000 0.321 245 W C 0.854 177.434 176.519 0.103 0.000 1.203 245 W CA -0.174 57.282 57.345 0.185 0.000 1.214 245 W CB 0.881 30.548 29.460 0.345 0.000 1.169 245 W HN 0.891 nan 8.180 nan 0.000 0.561 246 N N 0.480 119.388 118.700 0.346 0.000 2.418 246 N HA 0.283 5.023 4.740 0.000 0.000 0.283 246 N C -0.482 175.185 175.510 0.263 0.000 1.267 246 N CA -0.499 52.684 53.050 0.221 0.000 0.975 246 N CB -0.212 38.355 38.487 0.134 0.000 1.167 246 N HN 0.178 nan 8.380 nan 0.000 0.581 247 T N 1.667 116.328 114.554 0.178 0.000 2.761 247 T HA 0.299 4.649 4.350 0.000 0.000 0.296 247 T C -2.270 172.537 174.700 0.178 0.000 0.934 247 T CA -0.607 61.593 62.100 0.168 0.000 1.091 247 T CB 0.505 69.442 68.868 0.115 0.000 0.896 247 T HN 0.462 nan 8.240 nan 0.000 0.515 248 P HA 0.363 nan 4.420 nan 0.000 0.267 248 P C 0.018 177.406 177.300 0.146 0.000 1.200 248 P CA -0.146 63.080 63.100 0.210 0.000 0.772 248 P CB 0.534 32.461 31.700 0.380 0.000 0.855 249 G N 0.996 109.809 108.800 0.021 0.000 2.574 249 G HA2 0.417 4.378 3.960 0.000 0.000 0.299 249 G HA3 0.417 4.378 3.960 0.000 0.000 0.299 249 G C -1.352 173.366 174.900 -0.304 0.000 1.298 249 G CA -0.663 44.398 45.100 -0.066 0.000 0.952 249 G HN 0.420 nan 8.290 nan 0.000 0.477 250 Q N -0.444 119.084 119.800 -0.452 0.000 2.340 250 Q HA 0.385 4.725 4.340 0.000 0.000 0.249 250 Q C -0.428 175.228 176.000 -0.574 0.000 0.957 250 Q CA 0.121 55.496 55.803 -0.713 0.000 0.882 250 Q CB 2.054 30.388 28.738 -0.673 0.000 1.235 250 Q HN 0.377 nan 8.270 nan 0.000 0.439 251 I N 3.309 123.411 120.570 -0.779 0.000 2.355 251 I HA 0.326 4.496 4.170 0.000 0.000 0.288 251 I C -0.324 175.146 176.117 -1.078 0.000 0.999 251 I CA -0.322 60.389 61.300 -0.982 0.000 1.163 251 I CB 0.645 37.740 38.000 -1.508 0.000 1.316 251 I HN 0.579 nan 8.210 nan 0.000 0.454 252 K N 3.876 123.861 120.400 -0.691 0.000 2.579 252 K HA 0.516 4.836 4.320 0.000 0.000 0.284 252 K C -1.912 174.730 176.600 0.070 0.000 0.990 252 K CA -0.955 55.134 56.287 -0.330 0.000 0.880 252 K CB 2.400 34.764 32.500 -0.226 0.000 1.488 252 K HN 0.216 nan 8.250 nan 0.000 0.425 253 D N 0.569 121.139 120.400 0.284 0.000 2.505 253 D HA 0.363 5.003 4.640 0.000 0.000 0.250 253 D C 0.442 176.816 176.300 0.124 0.000 1.164 253 D CA -0.467 53.681 54.000 0.246 0.000 0.870 253 D CB 1.903 42.887 40.800 0.306 0.000 1.160 253 D HN 0.658 nan 8.370 nan 0.000 0.549 254 A N 2.766 125.633 122.820 0.077 0.000 2.070 254 A HA -0.125 4.195 4.320 0.000 0.000 0.220 254 A C 1.879 179.488 177.584 0.041 0.000 1.159 254 A CA 1.781 53.845 52.037 0.045 0.000 0.656 254 A CB -0.294 18.725 19.000 0.032 0.000 0.800 254 A HN 0.561 nan 8.150 nan 0.000 0.453 255 S N -1.329 114.400 115.700 0.048 0.000 2.528 255 S HA 0.141 4.611 4.470 0.000 0.000 0.219 255 S C 0.883 175.504 174.600 0.035 0.000 0.985 255 S CA -0.040 58.182 58.200 0.036 0.000 0.914 255 S CB -0.006 63.214 63.200 0.032 0.000 0.776 255 S HN 0.501 nan 8.310 nan 0.000 0.526 256 R N 1.662 122.192 120.500 0.050 0.000 2.644 256 R HA 0.371 4.711 4.340 0.000 0.000 0.271 256 R C -3.162 173.174 176.300 0.059 0.000 1.687 256 R CA -1.635 54.492 56.100 0.046 0.000 1.655 256 R CB 1.166 31.488 30.300 0.036 0.000 1.285 256 R HN 0.283 nan 8.270 nan 0.000 0.643 257 P HA -0.042 nan 4.420 nan 0.000 0.269 257 P C -0.021 177.296 177.300 0.028 0.000 1.209 257 P CA 0.403 63.522 63.100 0.032 0.000 0.776 257 P CB 0.595 32.306 31.700 0.018 0.000 0.876 258 T N 0.745 115.307 114.554 0.013 0.000 3.151 258 T HA -0.136 4.214 4.350 0.000 0.000 0.438 258 T C -1.312 173.395 174.700 0.012 0.000 0.772 258 T CA 0.053 62.151 62.100 -0.002 0.000 2.200 258 T CB -1.691 67.178 68.868 0.002 0.000 1.653 258 T HN 0.421 nan 8.240 nan 0.000 0.581 259 P HA 0.022 nan 4.420 nan 0.000 0.229 259 P C 0.884 178.282 177.300 0.163 0.000 1.160 259 P CA 0.700 63.848 63.100 0.081 0.000 0.777 259 P CB -0.058 31.711 31.700 0.115 0.000 0.814 260 S N 0.025 115.775 115.700 0.082 0.000 2.585 260 S HA 0.273 4.743 4.470 0.000 0.000 0.273 260 S C 0.336 175.016 174.600 0.134 0.000 1.339 260 S CA -0.685 57.640 58.200 0.208 0.000 1.028 260 S CB 0.211 63.491 63.200 0.133 0.000 0.906 260 S HN -0.052 nan 8.310 nan 0.000 0.528 261 L N 1.875 123.190 121.223 0.153 0.000 2.456 261 L HA 0.413 4.754 4.340 0.000 0.000 0.257 261 L C -2.128 174.816 176.870 0.123 0.000 1.162 261 L CA -2.495 52.426 54.840 0.134 0.000 0.808 261 L CB 0.173 42.353 42.059 0.201 0.000 1.136 261 L HN 0.456 nan 8.230 nan 0.000 0.466 262 P HA -0.004 nan 4.420 nan 0.000 0.267 262 P C -0.688 176.627 177.300 0.026 0.000 1.200 262 P CA 0.204 63.348 63.100 0.074 0.000 0.772 262 P CB 0.281 32.031 31.700 0.083 0.000 0.855 263 D N -1.620 118.723 120.400 -0.095 0.000 2.945 263 D HA -0.125 4.515 4.640 0.000 0.000 0.225 263 D C 0.231 176.225 176.300 -0.510 0.000 1.158 263 D CA 1.416 55.269 54.000 -0.245 0.000 0.805 263 D CB -1.804 38.896 40.800 -0.167 0.000 1.098 263 D HN 0.531 nan 8.370 nan 0.000 0.426 264 T N -2.964 111.323 114.554 -0.445 0.000 2.910 264 T HA 0.721 5.071 4.350 0.000 0.000 0.279 264 T C 0.188 174.457 174.700 -0.718 0.000 0.989 264 T CA -0.766 61.035 62.100 -0.497 0.000 0.968 264 T CB 1.549 70.365 68.868 -0.087 0.000 1.135 264 T HN -0.038 nan 8.240 nan 0.000 0.562 265 F N -0.091 119.941 119.950 0.137 0.000 2.598 265 F HA 0.738 5.265 4.527 0.000 0.000 0.327 265 F C 0.232 176.186 175.800 0.256 0.000 1.057 265 F CA -1.497 56.616 58.000 0.188 0.000 0.957 265 F CB 1.566 40.672 39.000 0.177 0.000 1.278 265 F HN 0.773 nan 8.300 nan 0.000 0.484 266 I N -0.254 120.599 120.570 0.471 0.000 3.067 266 I HA 1.028 5.198 4.170 0.000 0.000 0.312 266 I C -1.186 175.186 176.117 0.425 0.000 1.073 266 I CA -1.091 60.468 61.300 0.430 0.000 1.016 266 I CB 2.189 40.406 38.000 0.362 0.000 1.227 266 I HN 0.640 nan 8.210 nan 0.000 0.456 267 A N 1.900 124.984 122.820 0.440 0.000 2.594 267 A HA 0.949 5.269 4.320 0.000 0.000 0.295 267 A C -1.302 176.566 177.584 0.474 0.000 1.071 267 A CA -0.330 51.966 52.037 0.432 0.000 0.685 267 A CB 1.604 20.834 19.000 0.383 0.000 1.285 267 A HN 1.422 nan 8.150 nan 0.000 0.405 268 A N 1.311 124.390 122.820 0.431 0.000 2.435 268 A HA 0.843 5.163 4.320 0.000 0.000 0.304 268 A C -0.778 177.068 177.584 0.435 0.000 1.064 268 A CA -0.447 51.822 52.037 0.386 0.000 0.727 268 A CB 1.217 20.392 19.000 0.292 0.000 1.284 268 A HN 1.676 nan 8.150 nan 0.000 0.415 269 N N -0.229 118.731 118.700 0.434 0.000 2.469 269 N HA 0.809 5.549 4.740 0.000 0.000 0.286 269 N C -0.872 174.833 175.510 0.325 0.000 1.275 269 N CA 0.024 53.315 53.050 0.401 0.000 0.790 269 N CB 1.839 40.589 38.487 0.437 0.000 1.446 269 N HN 1.097 nan 8.380 nan 0.000 0.501 270 S N -1.754 114.121 115.700 0.293 0.000 2.552 270 S HA 0.841 5.311 4.470 0.000 0.000 0.272 270 S C -1.246 173.466 174.600 0.186 0.000 1.150 270 S CA -0.479 57.840 58.200 0.199 0.000 0.849 270 S CB 0.690 64.010 63.200 0.201 0.000 1.113 270 S HN 1.518 nan 8.310 nan 0.000 0.458 271 S N 0.345 116.099 115.700 0.091 0.000 2.636 271 S HA 0.935 5.405 4.470 0.000 0.000 0.268 271 S C 0.562 175.164 174.600 0.004 0.000 1.159 271 S CA -0.080 58.181 58.200 0.101 0.000 0.815 271 S CB 0.374 63.661 63.200 0.145 0.000 1.130 271 S HN 2.741 nan 8.310 nan 0.000 0.471 272 G N 1.545 110.368 108.800 0.038 0.000 2.547 272 G HA2 -0.104 3.856 3.960 0.000 0.000 0.271 272 G HA3 -0.104 3.856 3.960 0.000 0.000 0.271 272 G C -0.281 174.580 174.900 -0.065 0.000 1.209 272 G CA 0.544 45.643 45.100 -0.002 0.000 0.959 272 G HN 1.754 nan 8.290 nan 0.000 0.563 273 N N -0.940 117.699 118.700 -0.101 0.000 2.732 273 N HA 0.500 5.240 4.740 0.000 0.000 0.230 273 N C -1.433 174.014 175.510 -0.104 0.000 1.487 273 N CA -0.115 52.863 53.050 -0.120 0.000 0.765 273 N CB 0.379 38.882 38.487 0.026 0.000 1.384 273 N HN 1.020 nan 8.380 nan 0.000 0.530 274 I N 0.373 120.835 120.570 -0.180 0.000 2.607 274 I HA 0.498 4.668 4.170 0.000 0.000 0.290 274 I C -1.544 174.454 176.117 -0.198 0.000 1.129 274 I CA -0.515 60.525 61.300 -0.433 0.000 1.042 274 I CB 1.768 39.080 38.000 -1.147 0.000 1.242 274 I HN 0.094 nan 8.210 nan 0.000 0.421 275 D N 8.358 128.657 120.400 -0.170 0.000 2.278 275 D HA 0.598 5.238 4.640 0.000 0.000 0.245 275 D C -0.676 175.608 176.300 -0.026 0.000 1.052 275 D CA 0.132 54.099 54.000 -0.054 0.000 0.834 275 D CB 2.247 43.018 40.800 -0.048 0.000 1.194 275 D HN 0.365 nan 8.370 nan 0.000 0.481 276 I N 0.772 121.371 120.570 0.049 0.000 2.619 276 I HA 0.233 4.403 4.170 0.000 0.000 0.292 276 I C -0.376 175.855 176.117 0.190 0.000 1.100 276 I CA -0.550 60.832 61.300 0.136 0.000 1.043 276 I CB 2.149 40.265 38.000 0.194 0.000 1.239 276 I HN 0.047 nan 8.210 nan 0.000 0.420 277 S N 4.248 120.063 115.700 0.191 0.000 2.503 277 S HA 0.692 5.162 4.470 0.000 0.000 0.301 277 S C -0.628 173.979 174.600 0.011 0.000 1.087 277 S CA -0.674 57.566 58.200 0.066 0.000 1.042 277 S CB 2.311 65.453 63.200 -0.098 0.000 1.043 277 S HN 0.302 nan 8.310 nan 0.000 0.489 278 V N 3.707 123.588 119.914 -0.054 0.000 2.409 278 V HA 0.450 4.570 4.120 0.000 0.000 0.290 278 V C -1.040 175.072 176.094 0.030 0.000 1.017 278 V CA -0.638 61.654 62.300 -0.013 0.000 0.841 278 V CB 0.309 32.021 31.823 -0.184 0.000 1.003 278 V HN 0.776 nan 8.190 nan 0.000 0.426 279 F N 5.547 125.649 119.950 0.252 0.000 2.389 279 F HA 0.765 5.292 4.527 0.000 0.000 0.337 279 F C 0.126 176.129 175.800 0.338 0.000 1.112 279 F CA -0.300 57.809 58.000 0.181 0.000 1.192 279 F CB 1.037 40.081 39.000 0.073 0.000 1.185 279 F HN 0.566 nan 8.300 nan 0.000 0.552 280 F N -0.519 119.580 119.950 0.247 0.000 2.711 280 F HA 0.543 5.070 4.527 0.000 0.000 0.313 280 F C -1.459 174.453 175.800 0.187 0.000 1.141 280 F CA -1.283 56.843 58.000 0.210 0.000 0.941 280 F CB 1.666 40.770 39.000 0.174 0.000 1.349 280 F HN 0.404 nan 8.300 nan 0.000 0.464 281 Q N 1.853 121.841 119.800 0.312 0.000 2.322 281 Q HA 0.789 5.129 4.340 0.000 0.000 0.265 281 Q C -1.382 174.728 176.000 0.185 0.000 0.985 281 Q CA -0.781 55.108 55.803 0.144 0.000 0.849 281 Q CB 1.895 30.634 28.738 0.002 0.000 1.274 281 Q HN 1.082 nan 8.270 nan 0.000 0.449 282 A N 2.514 125.377 122.820 0.072 0.000 2.389 282 A HA 0.658 4.978 4.320 0.000 0.000 0.293 282 A C -0.624 176.963 177.584 0.006 0.000 1.186 282 A CA -0.606 51.489 52.037 0.096 0.000 0.828 282 A CB 1.561 20.622 19.000 0.102 0.000 1.369 282 A HN 0.705 nan 8.150 nan 0.000 0.446 283 S N -1.470 114.226 115.700 -0.005 0.000 2.558 283 S HA 0.431 4.901 4.470 0.000 0.000 0.291 283 S C 1.048 175.608 174.600 -0.066 0.000 1.306 283 S CA 1.362 59.529 58.200 -0.056 0.000 1.056 283 S CB 0.243 63.415 63.200 -0.048 0.000 0.836 283 S HN 2.305 nan 8.310 nan 0.000 0.504 284 G N 3.231 111.975 108.800 -0.092 0.000 4.332 284 G HA2 -0.075 3.885 3.960 0.000 0.000 0.198 284 G HA3 -0.075 3.885 3.960 0.000 0.000 0.198 284 G C -0.320 174.508 174.900 -0.120 0.000 1.460 284 G CA -0.024 45.019 45.100 -0.095 0.000 0.900 284 G HN 0.927 nan 8.290 nan 0.000 0.325 285 V N 3.453 123.307 119.914 -0.100 0.000 2.470 285 V HA 0.519 4.639 4.120 0.000 0.000 0.276 285 V C 0.624 176.738 176.094 0.034 0.000 1.040 285 V CA 0.527 62.786 62.300 -0.068 0.000 1.008 285 V CB 0.822 32.585 31.823 -0.100 0.000 0.990 285 V HN 0.889 nan 8.190 nan 0.000 0.477 286 S N 5.674 121.388 115.700 0.024 0.000 2.568 286 S HA 0.759 5.229 4.470 0.000 0.000 0.302 286 S C -0.859 173.786 174.600 0.076 0.000 1.082 286 S CA -0.884 57.322 58.200 0.010 0.000 1.009 286 S CB 2.005 65.143 63.200 -0.104 0.000 1.069 286 S HN 0.482 nan 8.310 nan 0.000 0.500 287 L N 2.637 123.784 121.223 -0.126 0.000 2.262 287 L HA 0.476 4.816 4.340 0.000 0.000 0.288 287 L C -0.404 176.212 176.870 -0.423 0.000 1.035 287 L CA 0.113 54.792 54.840 -0.269 0.000 0.820 287 L CB 0.495 42.084 42.059 -0.783 0.000 1.204 287 L HN 0.727 nan 8.230 nan 0.000 0.424 288 Q N 4.026 123.477 119.800 -0.582 0.000 2.306 288 Q HA 0.563 4.903 4.340 0.000 0.000 0.269 288 Q C -1.111 174.443 176.000 -0.744 0.000 1.053 288 Q CA -0.699 54.615 55.803 -0.814 0.000 0.879 288 Q CB 2.475 30.348 28.738 -1.443 0.000 1.344 288 Q HN 0.659 nan 8.270 nan 0.000 0.464 289 Q N -0.158 119.299 119.800 -0.572 0.000 2.340 289 Q HA 0.283 4.623 4.340 0.000 0.000 0.276 289 Q C -1.723 174.172 176.000 -0.174 0.000 1.048 289 Q CA -0.596 54.967 55.803 -0.401 0.000 0.832 289 Q CB 0.660 28.939 28.738 -0.763 0.000 1.373 289 Q HN 0.624 nan 8.270 nan 0.000 0.409 290 W N 2.868 124.264 121.300 0.160 0.000 2.216 290 W HA 0.279 4.939 4.660 0.000 0.000 0.326 290 W C 0.399 177.087 176.519 0.283 0.000 1.319 290 W CA 0.066 57.551 57.345 0.233 0.000 1.213 290 W CB 0.870 30.392 29.460 0.104 0.000 1.171 290 W HN 0.517 nan 8.180 nan 0.000 0.557 291 Q N 3.898 124.055 119.800 0.594 0.000 2.356 291 Q HA 0.300 4.640 4.340 0.000 0.000 0.270 291 Q C -1.154 174.946 176.000 0.167 0.000 1.058 291 Q CA -0.948 55.047 55.803 0.320 0.000 0.802 291 Q CB 2.107 30.911 28.738 0.110 0.000 1.303 291 Q HN 0.681 nan 8.270 nan 0.000 0.444 292 W N 6.181 127.219 121.300 -0.437 0.000 2.316 292 W HA 0.413 5.073 4.660 0.000 0.000 0.308 292 W C -1.767 174.496 176.519 -0.427 0.000 1.106 292 W CA -0.812 55.999 57.345 -0.891 0.000 1.262 292 W CB 0.932 29.624 29.460 -1.280 0.000 1.233 292 W HN 0.599 nan 8.180 nan 0.000 0.447 293 I N 6.712 126.613 120.570 -1.115 0.000 2.382 293 I HA 0.028 4.198 4.170 0.000 0.000 0.286 293 I C 0.716 176.203 176.117 -1.050 0.000 1.002 293 I CA -0.568 60.267 61.300 -0.776 0.000 1.135 293 I CB 1.202 38.929 38.000 -0.456 0.000 1.288 293 I HN 0.393 nan 8.210 nan 0.000 0.448 294 S N 3.843 119.127 115.700 -0.694 0.000 2.563 294 S HA 0.264 4.734 4.470 0.000 0.000 0.294 294 S C 1.318 175.724 174.600 -0.324 0.000 1.279 294 S CA 0.301 58.262 58.200 -0.398 0.000 1.069 294 S CB 0.683 63.804 63.200 -0.131 0.000 0.828 294 S HN 1.280 nan 8.310 nan 0.000 0.497 295 G N 3.257 111.909 108.800 -0.247 0.000 2.212 295 G HA2 -0.299 3.662 3.960 0.000 0.000 0.266 295 G HA3 -0.299 3.662 3.960 0.000 0.000 0.266 295 G C 0.690 175.466 174.900 -0.207 0.000 0.978 295 G CA 0.772 45.773 45.100 -0.165 0.000 0.632 295 G HN 0.715 nan 8.290 nan 0.000 0.537 296 K N -0.847 119.343 120.400 -0.349 0.000 2.353 296 K HA 0.507 4.827 4.320 0.000 0.000 0.206 296 K C 1.402 177.795 176.600 -0.345 0.000 1.191 296 K CA 0.717 56.831 56.287 -0.288 0.000 0.897 296 K CB 0.875 33.215 32.500 -0.267 0.000 1.283 296 K HN 1.357 nan 8.250 nan 0.000 0.477 297 G N 0.761 109.133 108.800 -0.713 0.000 2.337 297 G HA2 -0.156 3.804 3.960 0.000 0.000 0.197 297 G HA3 -0.156 3.804 3.960 0.000 0.000 0.197 297 G C -1.814 172.766 174.900 -0.534 0.000 1.238 297 G CA -0.783 43.876 45.100 -0.735 0.000 1.119 297 G HN 0.166 nan 8.290 nan 0.000 0.514 298 W N 1.857 123.196 121.300 0.064 0.000 2.376 298 W HA 0.634 5.294 4.660 0.000 0.000 0.322 298 W C 0.761 177.425 176.519 0.241 0.000 1.160 298 W CA 0.579 58.062 57.345 0.230 0.000 1.218 298 W CB 1.921 31.531 29.460 0.250 0.000 1.205 298 W HN 1.010 nan 8.180 nan 0.000 0.559 299 S N 1.482 117.540 115.700 0.597 0.000 2.596 299 S HA 0.597 5.067 4.470 0.000 0.000 0.270 299 S C -1.099 173.668 174.600 0.278 0.000 1.155 299 S CA -1.078 57.372 58.200 0.416 0.000 0.827 299 S CB 0.992 64.290 63.200 0.163 0.000 1.130 299 S HN 0.346 nan 8.310 nan 0.000 0.467 300 I N 2.362 122.883 120.570 -0.083 0.000 2.396 300 I HA 0.439 4.609 4.170 0.000 0.000 0.289 300 I C 1.291 177.335 176.117 -0.120 0.000 1.056 300 I CA -0.067 61.041 61.300 -0.321 0.000 1.365 300 I CB 0.457 38.175 38.000 -0.470 0.000 1.407 300 I HN 0.924 nan 8.210 nan 0.000 0.509 301 G N 4.277 113.027 108.800 -0.084 0.000 2.510 301 G HA2 0.581 4.541 3.960 0.000 0.000 0.280 301 G HA3 0.581 4.541 3.960 0.000 0.000 0.280 301 G C -0.201 174.687 174.900 -0.020 0.000 1.386 301 G CA -0.578 44.513 45.100 -0.016 0.000 1.047 301 G HN 0.774 nan 8.290 nan 0.000 0.527 302 A N -1.129 121.730 122.820 0.065 0.000 2.477 302 A HA 0.449 4.769 4.320 0.000 0.000 0.246 302 A C 0.494 178.109 177.584 0.052 0.000 1.078 302 A CA -0.251 51.837 52.037 0.085 0.000 0.770 302 A CB 0.154 19.252 19.000 0.164 0.000 1.011 302 A HN 0.764 nan 8.150 nan 0.000 0.494 303 V N 3.062 122.947 119.914 -0.048 0.000 2.740 303 V HA 0.113 4.233 4.120 0.000 0.000 0.303 303 V C 0.500 176.452 176.094 -0.236 0.000 1.054 303 V CA -0.212 61.983 62.300 -0.176 0.000 1.106 303 V CB 1.091 32.820 31.823 -0.157 0.000 0.957 303 V HN 0.568 nan 8.190 nan 0.000 0.486 304 V N 7.360 126.977 119.914 -0.495 0.000 2.432 304 V HA 0.278 4.398 4.120 0.000 0.000 0.275 304 V C -1.800 174.041 176.094 -0.422 0.000 1.043 304 V CA -1.496 60.408 62.300 -0.659 0.000 0.925 304 V CB 1.256 32.446 31.823 -1.056 0.000 0.985 304 V HN 0.807 nan 8.190 nan 0.000 0.466 305 P HA 0.207 nan 4.420 nan 0.000 0.275 305 P C 0.053 177.197 177.300 -0.259 0.000 1.227 305 P CA -0.032 62.959 63.100 -0.183 0.000 0.781 305 P CB 1.030 32.694 31.700 -0.060 0.000 0.906 306 T N -1.358 113.048 114.554 -0.247 0.000 3.571 306 T HA 0.533 4.883 4.350 0.000 0.000 0.292 306 T C 0.453 175.136 174.700 -0.028 0.000 0.994 306 T CA -0.017 61.940 62.100 -0.238 0.000 0.996 306 T CB -0.916 67.567 68.868 -0.643 0.000 1.185 306 T HN 0.817 nan 8.240 nan 0.000 0.482 307 G N 0.867 109.661 108.800 -0.011 0.000 2.733 307 G HA2 0.082 4.042 3.960 0.000 0.000 0.686 307 G HA3 0.082 4.042 3.960 0.000 0.000 0.686 307 G C -0.634 174.266 174.900 -0.000 0.000 1.373 307 G CA -0.583 44.525 45.100 0.013 0.000 0.838 307 G HN 0.686 nan 8.290 nan 0.000 0.588 308 T N 4.101 118.665 114.554 0.017 0.000 2.840 308 T HA 0.687 5.037 4.350 0.000 0.000 0.287 308 T C -2.118 172.619 174.700 0.063 0.000 0.991 308 T CA -0.595 61.521 62.100 0.027 0.000 0.964 308 T CB 2.317 71.218 68.868 0.054 0.000 0.954 308 T HN 0.686 nan 8.240 nan 0.000 0.438 309 P HA 0.375 nan 4.420 nan 0.000 0.272 309 P C -0.381 177.053 177.300 0.224 0.000 1.223 309 P CA -0.560 62.616 63.100 0.127 0.000 0.784 309 P CB 0.388 32.156 31.700 0.113 0.000 0.923 310 A N 1.325 124.243 122.820 0.164 0.000 2.561 310 A HA 0.386 4.706 4.320 0.000 0.000 0.234 310 A C 1.468 179.150 177.584 0.163 0.000 1.055 310 A CA 0.831 52.946 52.037 0.131 0.000 0.756 310 A CB -1.411 17.635 19.000 0.076 0.000 0.986 310 A HN 0.965 nan 8.150 nan 0.000 0.505 311 G N 0.025 108.855 108.800 0.050 0.000 2.176 311 G HA2 -0.245 3.715 3.960 0.000 0.000 0.253 311 G HA3 -0.245 3.715 3.960 0.000 0.000 0.253 311 G C -0.148 174.546 174.900 -0.343 0.000 0.979 311 G CA 0.498 45.516 45.100 -0.137 0.000 0.641 311 G HN 0.885 nan 8.290 nan 0.000 0.530 312 W N 0.000 121.299 121.300 -0.001 0.000 2.388 312 W HA 0.000 4.660 4.660 0.000 0.000 0.303 312 W CA 0.000 57.344 57.345 -0.002 0.000 1.226 312 W CB 0.000 29.459 29.460 -0.001 0.000 1.126 312 W HN 0.000 nan 8.180 nan 0.000 0.535