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 1lw2_1_B DATA FIRST_RESID 7 DATA SEQUENCE TVPVKLKPGM DGPKVKQWPL TEEKIKALVE ICTEMEKEGK ISKIGPENPY DATA SEQUENCE NTPVFAIKKK DSTKWRKLVD FRELNKRTQD FWXXXXXIPH PAGLKKKKSV DATA SEQUENCE TVLDVGDAYF SVPLDEDFRK YTAFTIPSIN NETPGIRYQY NVLPQGWKGS DATA SEQUENCE PAIFQSSMTK ILEPFRKQNP DIVIYQYMDD LYVGSDLEIG QHRTKIEELR DATA SEQUENCE QHLLRWGLYT XXXXXXKEPP FLWMGYELHP DKWTVQPIVL PEKDSWTVND DATA SEQUENCE IQKLVGKLNW ASQIYPGIKV RQLCKLLRGT KALTEVIPLT EEAELELAEN DATA SEQUENCE REILKEPVHG VYYDPSKDLI AEIQKQGQGQ WTYQIYQEPF KNLKTGKYAR DATA SEQUENCE XXXXXTNDVK QLTEAVQKIT TESIVIWGKT PKFKLPIQKE TWETWWTEYW DATA SEQUENCE QATWIPEWEF VNTPPLVKLW YQ 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.721 174.700 0.034 0.000 1.109 7 T CA 0.000 62.127 62.100 0.045 0.000 1.349 7 T CB 0.000 68.898 68.868 0.050 0.000 0.612 8 V N 3.311 123.248 119.914 0.039 0.000 2.350 8 V HA 0.709 4.832 4.120 0.005 0.000 0.276 8 V C -2.299 173.812 176.094 0.028 0.000 1.028 8 V CA -2.151 60.165 62.300 0.026 0.000 0.860 8 V CB 0.855 32.693 31.823 0.024 0.000 0.990 8 V HN 0.931 nan 8.190 nan 0.000 0.453 9 P HA 0.154 nan 4.420 nan 0.000 0.264 9 P C -0.617 176.680 177.300 -0.004 0.000 1.193 9 P CA 0.426 63.534 63.100 0.014 0.000 0.763 9 P CB 1.069 32.773 31.700 0.007 0.000 0.810 10 V N 0.191 120.094 119.914 -0.019 0.000 2.925 10 V HA 0.725 4.848 4.120 0.005 0.000 0.311 10 V C -0.534 175.554 176.094 -0.009 0.000 1.104 10 V CA -1.004 61.245 62.300 -0.085 0.000 0.954 10 V CB 2.337 34.043 31.823 -0.194 0.000 1.022 10 V HN 0.390 nan 8.190 nan 0.000 0.427 11 K N 2.434 122.849 120.400 0.023 0.000 2.482 11 K HA 0.744 5.067 4.320 0.005 0.000 0.257 11 K C -1.004 175.716 176.600 0.200 0.000 0.969 11 K CA -0.807 55.592 56.287 0.186 0.000 0.842 11 K CB 2.453 35.015 32.500 0.104 0.000 1.359 11 K HN 0.777 nan 8.250 nan 0.000 0.441 12 L N 1.815 123.191 121.223 0.254 0.000 2.476 12 L HA 0.236 4.579 4.340 0.005 0.000 0.255 12 L C 0.337 177.242 176.870 0.058 0.000 1.218 12 L CA -0.304 54.626 54.840 0.149 0.000 0.819 12 L CB 0.256 42.318 42.059 0.005 0.000 1.119 12 L HN 0.451 nan 8.230 nan 0.000 0.485 13 K N 1.138 121.556 120.400 0.029 0.000 2.469 13 K HA 0.075 4.398 4.320 0.005 0.000 0.274 13 K C -2.244 174.365 176.600 0.016 0.000 0.983 13 K CA -1.319 54.974 56.287 0.009 0.000 0.974 13 K CB -0.233 32.272 32.500 0.008 0.000 0.913 13 K HN 0.277 nan 8.250 nan 0.000 0.493 14 P HA -0.155 nan 4.420 nan 0.000 0.259 14 P C 0.681 177.993 177.300 0.019 0.000 1.163 14 P CA 1.239 64.353 63.100 0.023 0.000 0.760 14 P CB 0.355 32.069 31.700 0.023 0.000 0.762 15 G N 2.355 111.169 108.800 0.023 0.000 2.347 15 G HA2 -0.312 3.651 3.960 0.005 0.000 0.247 15 G HA3 -0.312 3.651 3.960 0.005 0.000 0.247 15 G C 0.311 175.219 174.900 0.013 0.000 1.037 15 G CA 0.111 45.224 45.100 0.021 0.000 0.622 15 G HN 0.481 nan 8.290 nan 0.000 0.521 16 M N 0.882 120.483 119.600 0.001 0.000 2.240 16 M HA 0.488 4.971 4.480 0.005 0.000 0.333 16 M C 0.321 176.587 176.300 -0.056 0.000 1.110 16 M CA 0.085 55.374 55.300 -0.019 0.000 1.173 16 M CB 0.571 33.155 32.600 -0.026 0.000 1.458 16 M HN 0.275 nan 8.290 nan 0.000 0.458 17 D N 0.296 120.658 120.400 -0.063 0.000 2.449 17 D HA 0.545 5.188 4.640 0.005 0.000 0.250 17 D C -0.249 175.889 176.300 -0.269 0.000 1.050 17 D CA -0.255 53.682 54.000 -0.104 0.000 1.024 17 D CB 1.359 42.199 40.800 0.066 0.000 1.218 17 D HN 0.641 nan 8.370 nan 0.000 0.566 18 G N 0.134 108.619 108.800 -0.525 0.000 2.636 18 G HA2 0.372 4.335 3.960 0.005 0.000 0.246 18 G HA3 0.372 4.335 3.960 0.005 0.000 0.246 18 G C -2.217 172.665 174.900 -0.030 0.000 1.216 18 G CA -0.812 43.818 45.100 -0.783 0.000 0.854 18 G HN 0.451 nan 8.290 nan 0.000 0.572 19 P HA 0.280 nan 4.420 nan 0.000 0.278 19 P C -0.976 176.503 177.300 0.299 0.000 1.238 19 P CA -0.268 62.931 63.100 0.165 0.000 0.794 19 P CB 1.302 33.085 31.700 0.137 0.000 0.955 20 K N 1.406 121.928 120.400 0.204 0.000 3.146 20 K HA 0.316 4.639 4.320 0.005 0.000 0.168 20 K C -0.516 176.155 176.600 0.119 0.000 1.075 20 K CA -0.528 55.851 56.287 0.153 0.000 0.843 20 K CB 1.044 33.591 32.500 0.079 0.000 1.002 20 K HN 0.181 nan 8.250 nan 0.000 0.597 21 V N 1.501 121.500 119.914 0.141 0.000 2.834 21 V HA 0.171 4.295 4.120 0.005 0.000 0.301 21 V C 0.456 176.621 176.094 0.118 0.000 1.066 21 V CA -0.471 61.910 62.300 0.135 0.000 1.052 21 V CB 1.409 33.328 31.823 0.160 0.000 1.021 21 V HN 0.396 nan 8.190 nan 0.000 0.480 22 K N 2.257 122.727 120.400 0.117 0.000 2.144 22 K HA 0.368 4.691 4.320 0.005 0.000 0.270 22 K C -0.281 176.388 176.600 0.114 0.000 1.005 22 K CA -0.562 55.778 56.287 0.088 0.000 0.932 22 K CB 1.022 33.560 32.500 0.063 0.000 1.021 22 K HN 0.686 nan 8.250 nan 0.000 0.462 23 Q N 3.231 123.069 119.800 0.063 0.000 2.261 23 Q HA 0.079 4.422 4.340 0.005 0.000 0.252 23 Q C -1.469 174.576 176.000 0.074 0.000 0.915 23 Q CA -0.403 55.435 55.803 0.058 0.000 0.915 23 Q CB 0.675 29.413 28.738 -0.000 0.000 1.204 23 Q HN 0.564 nan 8.270 nan 0.000 0.421 24 W N 6.496 127.803 121.300 0.012 0.000 2.272 24 W HA 0.347 5.009 4.660 0.004 0.000 0.318 24 W C -2.370 174.157 176.519 0.014 0.000 1.255 24 W CA -2.178 55.212 57.345 0.075 0.000 1.200 24 W CB 0.857 30.465 29.460 0.247 0.000 1.170 24 W HN 0.608 nan 8.180 nan 0.000 0.549 25 P HA 0.007 nan 4.420 nan 0.000 0.266 25 P C -0.604 176.775 177.300 0.132 0.000 1.193 25 P CA 0.758 63.802 63.100 -0.093 0.000 0.770 25 P CB 0.558 32.118 31.700 -0.234 0.000 0.836 26 L N 0.592 121.840 121.223 0.041 0.000 2.283 26 L HA 0.588 4.931 4.340 0.005 0.000 0.259 26 L C 0.544 177.397 176.870 -0.028 0.000 1.027 26 L CA -0.992 53.867 54.840 0.032 0.000 0.828 26 L CB 1.866 43.916 42.059 -0.013 0.000 1.380 26 L HN 0.262 nan 8.230 nan 0.000 0.425 27 T N -3.451 111.070 114.554 -0.055 0.000 2.856 27 T HA 0.142 4.495 4.350 0.005 0.000 0.292 27 T C 0.830 175.482 174.700 -0.080 0.000 0.980 27 T CA -0.450 61.610 62.100 -0.066 0.000 1.091 27 T CB 1.578 70.405 68.868 -0.068 0.000 0.936 27 T HN 0.795 nan 8.240 nan 0.000 0.503 28 E N 1.873 122.036 120.200 -0.062 0.000 2.149 28 E HA -0.372 3.981 4.350 0.005 0.000 0.215 28 E C 1.732 178.279 176.600 -0.088 0.000 1.055 28 E CA 2.346 58.708 56.400 -0.063 0.000 0.870 28 E CB -0.254 29.422 29.700 -0.039 0.000 0.764 28 E HN 0.906 nan 8.360 nan 0.000 0.463 29 E N -0.082 120.073 120.200 -0.074 0.000 2.021 29 E HA -0.288 4.065 4.350 0.005 0.000 0.200 29 E C 1.964 178.399 176.600 -0.274 0.000 1.015 29 E CA 1.799 58.145 56.400 -0.089 0.000 0.824 29 E CB -0.022 29.683 29.700 0.007 0.000 0.762 29 E HN 0.153 nan 8.360 nan 0.000 0.454 30 K N 0.550 120.758 120.400 -0.320 0.000 2.103 30 K HA -0.136 4.187 4.320 0.005 0.000 0.207 30 K C 2.273 178.630 176.600 -0.406 0.000 1.048 30 K CA 0.928 56.897 56.287 -0.530 0.000 0.930 30 K CB -0.565 31.742 32.500 -0.321 0.000 0.716 30 K HN 0.368 nan 8.250 nan 0.000 0.444 31 I N 1.393 121.821 120.570 -0.237 0.000 2.076 31 I HA -0.321 3.852 4.170 0.005 0.000 0.237 31 I C 2.291 178.299 176.117 -0.182 0.000 1.059 31 I CA 1.444 62.643 61.300 -0.169 0.000 1.317 31 I CB -0.405 37.532 38.000 -0.106 0.000 1.037 31 I HN 0.232 nan 8.210 nan 0.000 0.398 32 K N 0.765 121.064 120.400 -0.168 0.000 2.107 32 K HA -0.275 4.048 4.320 0.005 0.000 0.211 32 K C 2.142 178.629 176.600 -0.189 0.000 1.049 32 K CA 1.827 58.030 56.287 -0.139 0.000 0.927 32 K CB -0.373 32.064 32.500 -0.104 0.000 0.714 32 K HN 0.400 nan 8.250 nan 0.000 0.452 33 A N 1.700 124.300 122.820 -0.367 0.000 1.849 33 A HA -0.206 4.117 4.320 0.005 0.000 0.217 33 A C 2.181 179.620 177.584 -0.242 0.000 1.202 33 A CA 1.668 53.428 52.037 -0.463 0.000 0.629 33 A CB -0.951 17.365 19.000 -1.141 0.000 0.834 33 A HN 0.220 nan 8.150 nan 0.000 0.447 34 L N -0.424 120.659 121.223 -0.234 0.000 2.089 34 L HA -0.241 4.102 4.340 0.005 0.000 0.213 34 L C 2.520 179.369 176.870 -0.035 0.000 1.079 34 L CA 1.311 56.087 54.840 -0.106 0.000 0.758 34 L CB -0.816 41.197 42.059 -0.077 0.000 0.891 34 L HN 0.289 nan 8.230 nan 0.000 0.433 35 V N -0.062 119.828 119.914 -0.040 0.000 2.223 35 V HA -0.340 3.783 4.120 0.005 0.000 0.244 35 V C 2.510 178.603 176.094 -0.001 0.000 1.045 35 V CA 2.216 64.520 62.300 0.007 0.000 1.000 35 V CB -0.516 31.299 31.823 -0.013 0.000 0.635 35 V HN 0.526 nan 8.190 nan 0.000 0.445 36 E N 0.113 120.298 120.200 -0.024 0.000 2.048 36 E HA -0.277 4.076 4.350 0.005 0.000 0.202 36 E C 2.125 178.716 176.600 -0.015 0.000 1.021 36 E CA 2.482 58.874 56.400 -0.012 0.000 0.825 36 E CB -0.318 29.379 29.700 -0.005 0.000 0.756 36 E HN 0.576 nan 8.360 nan 0.000 0.454 37 I N 0.599 121.157 120.570 -0.020 0.000 2.113 37 I HA -0.434 3.739 4.170 0.005 0.000 0.242 37 I C 2.698 178.772 176.117 -0.072 0.000 1.064 37 I CA 1.456 62.741 61.300 -0.025 0.000 1.320 37 I CB -0.485 37.505 38.000 -0.016 0.000 1.028 37 I HN 0.400 nan 8.210 nan 0.000 0.406 38 C N 0.078 119.325 119.300 -0.088 0.000 2.435 38 C HA -0.113 4.350 4.460 0.005 0.000 0.279 38 C C 3.006 177.894 174.990 -0.171 0.000 1.321 38 C CA 1.339 60.228 59.018 -0.215 0.000 1.752 38 C CB -1.179 26.409 27.740 -0.254 0.000 1.959 38 C HN 0.538 nan 8.230 nan 0.000 0.500 39 T N 0.630 115.162 114.554 -0.035 0.000 2.788 39 T HA -0.194 4.159 4.350 0.005 0.000 0.268 39 T C 1.715 176.391 174.700 -0.041 0.000 1.044 39 T CA 1.887 63.989 62.100 0.004 0.000 1.139 39 T CB -0.234 68.645 68.868 0.018 0.000 0.867 39 T HN 0.561 nan 8.240 nan 0.000 0.454 40 E N 1.273 121.437 120.200 -0.059 0.000 2.028 40 E HA -0.003 4.350 4.350 0.005 0.000 0.191 40 E C 2.189 178.720 176.600 -0.115 0.000 0.988 40 E CA 1.198 57.558 56.400 -0.067 0.000 0.799 40 E CB -0.392 29.276 29.700 -0.052 0.000 0.755 40 E HN 0.426 nan 8.360 nan 0.000 0.447 41 M N 0.197 119.693 119.600 -0.172 0.000 2.144 41 M HA -0.217 4.266 4.480 0.005 0.000 0.260 41 M C 2.363 178.527 176.300 -0.226 0.000 1.067 41 M CA 1.947 57.091 55.300 -0.260 0.000 1.095 41 M CB -0.425 31.972 32.600 -0.338 0.000 1.365 41 M HN 0.230 nan 8.290 nan 0.000 0.406 42 E N 0.811 120.896 120.200 -0.191 0.000 2.031 42 E HA -0.247 4.106 4.350 0.005 0.000 0.193 42 E C 1.971 178.531 176.600 -0.067 0.000 0.994 42 E CA 1.543 57.878 56.400 -0.109 0.000 0.800 42 E CB 0.025 29.725 29.700 0.000 0.000 0.752 42 E HN 0.330 nan 8.360 nan 0.000 0.447 43 K N 0.538 120.905 120.400 -0.055 0.000 2.052 43 K HA -0.229 4.094 4.320 0.005 0.000 0.215 43 K C 1.432 178.003 176.600 -0.048 0.000 1.053 43 K CA 2.231 58.494 56.287 -0.039 0.000 0.934 43 K CB -0.074 32.404 32.500 -0.037 0.000 0.717 43 K HN 0.199 nan 8.250 nan 0.000 0.450 44 E N -0.710 119.446 120.200 -0.073 0.000 2.438 44 E HA 0.051 4.404 4.350 0.005 0.000 0.192 44 E C 0.688 177.243 176.600 -0.074 0.000 1.110 44 E CA 0.319 56.675 56.400 -0.073 0.000 0.893 44 E CB 0.075 29.715 29.700 -0.099 0.000 0.990 44 E HN 0.607 nan 8.360 nan 0.000 0.490 45 G N 2.267 111.028 108.800 -0.066 0.000 2.212 45 G HA2 -0.364 3.599 3.960 0.005 0.000 0.267 45 G HA3 -0.364 3.599 3.960 0.005 0.000 0.267 45 G C 1.019 175.882 174.900 -0.062 0.000 1.002 45 G CA 0.857 45.928 45.100 -0.049 0.000 0.729 45 G HN 0.244 nan 8.290 nan 0.000 0.517 46 K N -0.430 119.891 120.400 -0.132 0.000 2.062 46 K HA 0.132 4.455 4.320 0.005 0.000 0.205 46 K C 1.669 178.187 176.600 -0.137 0.000 1.051 46 K CA 1.607 57.805 56.287 -0.149 0.000 0.941 46 K CB 0.029 32.309 32.500 -0.366 0.000 0.719 46 K HN 0.843 nan 8.250 nan 0.000 0.440 47 I N -2.403 118.035 120.570 -0.220 0.000 3.145 47 I HA 0.389 4.562 4.170 0.005 0.000 0.313 47 I C -1.014 175.049 176.117 -0.090 0.000 1.122 47 I CA -1.059 60.103 61.300 -0.230 0.000 0.987 47 I CB 2.539 40.258 38.000 -0.468 0.000 1.236 47 I HN -0.207 nan 8.210 nan 0.000 0.453 48 S N 0.919 116.637 115.700 0.031 0.000 2.541 48 S HA 0.481 4.954 4.470 0.005 0.000 0.271 48 S C -0.990 173.723 174.600 0.188 0.000 1.133 48 S CA -1.235 57.035 58.200 0.117 0.000 0.876 48 S CB 1.686 64.906 63.200 0.035 0.000 1.105 48 S HN 0.602 nan 8.310 nan 0.000 0.470 49 K N 1.645 122.105 120.400 0.100 0.000 2.414 49 K HA 0.352 4.675 4.320 0.005 0.000 0.272 49 K C 0.073 176.596 176.600 -0.130 0.000 0.993 49 K CA -0.016 56.157 56.287 -0.190 0.000 0.964 49 K CB 0.153 32.484 32.500 -0.281 0.000 0.925 49 K HN 0.715 nan 8.250 nan 0.000 0.487 50 I N -2.338 118.124 120.570 -0.180 0.000 3.023 50 I HA 0.614 4.787 4.170 0.005 0.000 0.312 50 I C 0.260 176.300 176.117 -0.128 0.000 1.056 50 I CA -1.067 60.161 61.300 -0.119 0.000 1.033 50 I CB 1.905 39.847 38.000 -0.096 0.000 1.233 50 I HN 0.550 nan 8.210 nan 0.000 0.462 51 G N 0.953 109.697 108.800 -0.092 0.000 2.642 51 G HA2 0.556 4.519 3.960 0.005 0.000 0.291 51 G HA3 0.556 4.519 3.960 0.005 0.000 0.291 51 G C -2.001 172.852 174.900 -0.080 0.000 1.345 51 G CA -1.217 43.831 45.100 -0.087 0.000 1.043 51 G HN 0.584 nan 8.290 nan 0.000 0.528 52 P HA -0.014 nan 4.420 nan 0.000 0.233 52 P C 1.109 178.370 177.300 -0.066 0.000 1.167 52 P CA 0.713 63.771 63.100 -0.071 0.000 0.770 52 P CB 0.313 31.973 31.700 -0.066 0.000 0.837 53 E N -0.314 119.853 120.200 -0.056 0.000 2.516 53 E HA -0.083 4.270 4.350 0.005 0.000 0.199 53 E C 0.143 176.714 176.600 -0.047 0.000 1.069 53 E CA 0.356 56.727 56.400 -0.048 0.000 0.876 53 E CB -0.757 28.921 29.700 -0.037 0.000 0.843 53 E HN 0.133 nan 8.360 nan 0.000 0.530 54 N N 1.818 120.488 118.700 -0.050 0.000 2.476 54 N HA 0.149 4.892 4.740 0.005 0.000 0.257 54 N C -1.976 173.480 175.510 -0.090 0.000 0.970 54 N CA -1.889 51.144 53.050 -0.028 0.000 0.938 54 N CB 1.898 40.395 38.487 0.018 0.000 1.144 54 N HN -0.107 nan 8.380 nan 0.000 0.500 55 P HA 0.093 nan 4.420 nan 0.000 0.261 55 P C -0.472 176.624 177.300 -0.341 0.000 1.268 55 P CA 0.174 63.081 63.100 -0.321 0.000 0.833 55 P CB 0.284 31.718 31.700 -0.444 0.000 1.231 56 Y N 0.698 121.023 120.300 0.042 0.000 2.316 56 Y HA 0.509 5.062 4.550 0.005 0.000 0.324 56 Y C 1.107 177.046 175.900 0.066 0.000 1.267 56 Y CA -0.273 57.868 58.100 0.068 0.000 1.311 56 Y CB 0.675 39.205 38.460 0.117 0.000 1.267 56 Y HN -0.106 nan 8.280 nan 0.000 0.516 57 N N -0.296 118.567 118.700 0.273 0.000 2.635 57 N HA 0.174 4.917 4.740 0.005 0.000 0.260 57 N C -1.964 173.677 175.510 0.217 0.000 1.078 57 N CA -0.218 52.956 53.050 0.207 0.000 1.012 57 N CB 1.703 40.263 38.487 0.122 0.000 1.677 57 N HN 0.638 nan 8.380 nan 0.000 0.514 58 T N 2.706 117.410 114.554 0.250 0.000 2.885 58 T HA 0.561 4.914 4.350 0.005 0.000 0.285 58 T C -2.637 172.149 174.700 0.143 0.000 1.019 58 T CA -1.097 61.133 62.100 0.217 0.000 1.010 58 T CB 2.070 71.104 68.868 0.278 0.000 1.022 58 T HN 0.311 nan 8.240 nan 0.000 0.466 59 P HA 0.434 nan 4.420 nan 0.000 0.274 59 P C -1.198 175.960 177.300 -0.237 0.000 1.237 59 P CA -0.481 62.579 63.100 -0.066 0.000 0.793 59 P CB 0.733 32.450 31.700 0.030 0.000 0.977 60 V N 3.097 122.710 119.914 -0.501 0.000 2.925 60 V HA 0.678 4.801 4.120 0.005 0.000 0.311 60 V C -1.521 174.087 176.094 -0.809 0.000 1.104 60 V CA -0.532 61.479 62.300 -0.482 0.000 0.954 60 V CB 1.047 32.715 31.823 -0.258 0.000 1.022 60 V HN 0.338 nan 8.190 nan 0.000 0.427 61 F N 3.218 123.128 119.950 -0.068 0.000 2.629 61 F HA 0.888 5.418 4.527 0.005 0.000 0.316 61 F C 0.230 175.954 175.800 -0.127 0.000 1.081 61 F CA -0.519 57.418 58.000 -0.104 0.000 0.954 61 F CB 2.148 41.053 39.000 -0.158 0.000 1.337 61 F HN 0.644 nan 8.300 nan 0.000 0.474 62 A N 2.250 125.102 122.820 0.053 0.000 2.318 62 A HA 0.885 5.209 4.320 0.005 0.000 0.317 62 A C -0.839 176.821 177.584 0.127 0.000 1.159 62 A CA -0.574 51.449 52.037 -0.024 0.000 0.799 62 A CB 0.642 19.420 19.000 -0.371 0.000 1.194 62 A HN 0.757 nan 8.150 nan 0.000 0.479 63 I N -1.120 119.623 120.570 0.288 0.000 3.042 63 I HA 0.681 4.854 4.170 0.005 0.000 0.310 63 I C -0.590 175.724 176.117 0.328 0.000 1.117 63 I CA -1.092 60.367 61.300 0.265 0.000 1.003 63 I CB 2.166 40.237 38.000 0.119 0.000 1.228 63 I HN 0.580 nan 8.210 nan 0.000 0.443 64 K N 2.285 122.693 120.400 0.012 0.000 2.118 64 K HA 0.440 4.763 4.320 0.005 0.000 0.254 64 K C -0.841 175.646 176.600 -0.188 0.000 0.961 64 K CA -0.758 55.362 56.287 -0.278 0.000 0.876 64 K CB 1.397 33.570 32.500 -0.546 0.000 1.077 64 K HN 0.607 nan 8.250 nan 0.000 0.440 65 K N 3.549 123.823 120.400 -0.211 0.000 2.267 65 K HA 0.132 4.455 4.320 0.005 0.000 0.282 65 K C -0.311 176.180 176.600 -0.183 0.000 1.078 65 K CA -0.405 55.777 56.287 -0.175 0.000 0.903 65 K CB 1.201 33.617 32.500 -0.140 0.000 1.111 65 K HN 0.378 nan 8.250 nan 0.000 0.475 66 K N 1.994 122.295 120.400 -0.165 0.000 2.382 66 K HA -0.093 4.230 4.320 0.005 0.000 0.275 66 K C 0.024 176.557 176.600 -0.111 0.000 1.009 66 K CA 0.735 56.944 56.287 -0.130 0.000 0.970 66 K CB 0.332 32.777 32.500 -0.092 0.000 0.934 66 K HN 0.685 nan 8.250 nan 0.000 0.479 67 D N 0.475 120.817 120.400 -0.098 0.000 2.981 67 D HA -0.165 4.478 4.640 0.005 0.000 0.223 67 D C -1.335 174.916 176.300 -0.083 0.000 1.151 67 D CA 1.321 55.277 54.000 -0.074 0.000 0.827 67 D CB -0.691 40.081 40.800 -0.046 0.000 1.101 67 D HN 0.357 nan 8.370 nan 0.000 0.426 68 S N -2.374 113.258 115.700 -0.114 0.000 2.556 68 S HA 0.577 5.050 4.470 0.005 0.000 0.271 68 S C 0.529 175.037 174.600 -0.154 0.000 1.135 68 S CA 0.157 58.285 58.200 -0.119 0.000 0.858 68 S CB 1.782 64.910 63.200 -0.121 0.000 1.114 68 S HN 0.129 nan 8.310 nan 0.000 0.468 69 T N 1.830 116.306 114.554 -0.130 0.000 3.035 69 T HA 0.257 4.610 4.350 0.005 0.000 0.259 69 T C 0.395 174.991 174.700 -0.173 0.000 1.078 69 T CA 0.866 62.881 62.100 -0.142 0.000 1.132 69 T CB -0.319 68.501 68.868 -0.080 0.000 0.900 69 T HN 0.559 nan 8.240 nan 0.000 0.480 70 K N 0.458 120.784 120.400 -0.123 0.000 2.168 70 K HA 0.267 4.590 4.320 0.005 0.000 0.258 70 K C -0.785 175.752 176.600 -0.104 0.000 1.010 70 K CA -0.472 55.780 56.287 -0.059 0.000 0.929 70 K CB 0.618 33.115 32.500 -0.006 0.000 0.998 70 K HN 0.269 nan 8.250 nan 0.000 0.479 71 W N 0.647 121.930 121.300 -0.028 0.000 2.485 71 W HA 0.392 5.055 4.660 0.004 0.000 0.364 71 W C 0.190 176.694 176.519 -0.024 0.000 1.171 71 W CA -0.479 56.848 57.345 -0.030 0.000 1.304 71 W CB 1.131 30.576 29.460 -0.024 0.000 1.335 71 W HN 0.418 nan 8.180 nan 0.000 0.643 72 R N 2.049 122.749 120.500 0.333 0.000 2.628 72 R HA 0.372 4.715 4.340 0.005 0.000 0.288 72 R C -1.097 175.294 176.300 0.152 0.000 0.980 72 R CA -0.879 55.328 56.100 0.177 0.000 0.891 72 R CB 1.482 31.837 30.300 0.092 0.000 1.188 72 R HN 0.462 nan 8.270 nan 0.000 0.450 73 K N 3.755 124.214 120.400 0.099 0.000 2.205 73 K HA 0.342 4.665 4.320 0.005 0.000 0.279 73 K C -1.453 175.178 176.600 0.052 0.000 1.027 73 K CA -0.616 55.696 56.287 0.041 0.000 0.932 73 K CB 0.948 33.446 32.500 -0.003 0.000 1.032 73 K HN 0.428 nan 8.250 nan 0.000 0.466 74 L N 5.115 126.365 121.223 0.045 0.000 2.404 74 L HA 0.372 4.715 4.340 0.005 0.000 0.272 74 L C -1.629 175.254 176.870 0.022 0.000 0.980 74 L CA -0.583 54.305 54.840 0.080 0.000 0.836 74 L CB 1.850 44.009 42.059 0.166 0.000 1.238 74 L HN 0.417 nan 8.230 nan 0.000 0.408 75 V N 3.558 123.376 119.914 -0.159 0.000 2.481 75 V HA 0.299 4.422 4.120 0.005 0.000 0.286 75 V C -0.107 175.762 176.094 -0.375 0.000 1.042 75 V CA -0.500 61.530 62.300 -0.450 0.000 0.928 75 V CB 1.595 32.802 31.823 -1.028 0.000 0.986 75 V HN 0.727 nan 8.190 nan 0.000 0.462 76 D N 3.379 123.674 120.400 -0.175 0.000 2.845 76 D HA 0.164 4.807 4.640 0.005 0.000 0.235 76 D C 0.851 177.176 176.300 0.042 0.000 1.158 76 D CA -0.095 53.926 54.000 0.034 0.000 0.990 76 D CB -0.449 40.505 40.800 0.257 0.000 1.094 76 D HN 0.506 nan 8.370 nan 0.000 0.486 77 F N 0.444 120.502 119.950 0.181 0.000 2.773 77 F HA -0.008 4.522 4.527 0.005 0.000 0.299 77 F C 2.196 178.099 175.800 0.171 0.000 1.204 77 F CA -0.179 57.933 58.000 0.187 0.000 1.454 77 F CB 0.120 39.258 39.000 0.231 0.000 1.117 77 F HN 0.119 nan 8.300 nan 0.000 0.590 78 R N 0.403 121.062 120.500 0.265 0.000 2.094 78 R HA -0.242 4.101 4.340 0.005 0.000 0.239 78 R C 2.119 178.522 176.300 0.171 0.000 1.137 78 R CA 1.928 58.130 56.100 0.170 0.000 0.943 78 R CB -0.407 29.913 30.300 0.034 0.000 0.850 78 R HN 0.158 nan 8.270 nan 0.000 0.433 79 E N 0.877 121.178 120.200 0.169 0.000 2.051 79 E HA -0.176 4.177 4.350 0.005 0.000 0.192 79 E C 1.761 178.462 176.600 0.168 0.000 0.991 79 E CA 0.935 57.422 56.400 0.145 0.000 0.799 79 E CB -0.306 29.477 29.700 0.138 0.000 0.748 79 E HN 0.104 nan 8.360 nan 0.000 0.449 80 L N 1.317 122.683 121.223 0.239 0.000 1.990 80 L HA -0.221 4.122 4.340 0.005 0.000 0.213 80 L C 1.614 178.652 176.870 0.279 0.000 1.072 80 L CA 2.071 57.051 54.840 0.235 0.000 0.755 80 L CB -1.161 41.071 42.059 0.287 0.000 0.889 80 L HN 0.162 nan 8.230 nan 0.000 0.432 81 N N 0.137 119.030 118.700 0.322 0.000 2.192 81 N HA -0.228 4.516 4.740 0.005 0.000 0.188 81 N C 1.689 177.302 175.510 0.172 0.000 1.013 81 N CA 1.630 54.835 53.050 0.258 0.000 0.863 81 N CB -0.283 38.326 38.487 0.203 0.000 0.990 81 N HN 0.538 nan 8.380 nan 0.000 0.430 82 K N 0.573 121.058 120.400 0.142 0.000 2.155 82 K HA 0.035 4.358 4.320 0.005 0.000 0.203 82 K C 1.455 178.104 176.600 0.082 0.000 1.052 82 K CA 0.752 57.096 56.287 0.093 0.000 0.948 82 K CB 0.050 32.593 32.500 0.073 0.000 0.728 82 K HN 0.216 nan 8.250 nan 0.000 0.448 83 R N 0.656 121.212 120.500 0.094 0.000 2.359 83 R HA 0.090 4.433 4.340 0.005 0.000 0.231 83 R C -0.087 176.275 176.300 0.102 0.000 0.913 83 R CA 0.193 56.330 56.100 0.062 0.000 1.075 83 R CB 0.426 30.732 30.300 0.009 0.000 1.087 83 R HN -0.070 nan 8.270 nan 0.000 0.515 84 T N 3.196 117.851 114.554 0.168 0.000 2.738 84 T HA 0.064 4.417 4.350 0.005 0.000 0.298 84 T C -0.053 174.667 174.700 0.033 0.000 0.962 84 T CA -0.530 61.706 62.100 0.225 0.000 0.972 84 T CB 1.089 70.218 68.868 0.436 0.000 0.928 84 T HN 0.297 nan 8.240 nan 0.000 0.474 85 Q N 2.749 122.512 119.800 -0.061 0.000 2.542 85 Q HA -0.091 4.252 4.340 0.005 0.000 0.381 85 Q C -0.815 174.916 176.000 -0.449 0.000 1.243 85 Q CA 0.453 56.123 55.803 -0.221 0.000 1.098 85 Q CB 0.040 28.603 28.738 -0.291 0.000 1.200 85 Q HN 0.533 nan 8.270 nan 0.000 0.444 86 D N 1.073 121.294 120.400 -0.299 0.000 2.411 86 D HA 0.243 4.886 4.640 0.005 0.000 0.251 86 D C -0.825 175.161 176.300 -0.523 0.000 1.201 86 D CA -0.263 53.597 54.000 -0.234 0.000 0.996 86 D CB 0.351 41.149 40.800 -0.004 0.000 1.101 86 D HN 0.506 nan 8.370 nan 0.000 0.504 87 F N 0.777 120.729 119.950 0.004 0.000 2.550 87 F HA 0.208 4.738 4.527 0.005 0.000 0.312 87 F C 0.100 175.959 175.800 0.098 0.000 1.256 87 F CA -1.260 56.733 58.000 -0.013 0.000 1.182 87 F CB -0.268 38.675 39.000 -0.094 0.000 1.383 87 F HN 0.387 nan 8.300 nan 0.000 0.541 95 P HA 0.117 nan 4.420 nan 0.000 0.263 95 P C -0.469 176.944 177.300 0.188 0.000 1.195 95 P CA 0.163 63.363 63.100 0.167 0.000 0.762 95 P CB 0.223 31.989 31.700 0.109 0.000 0.799 96 H N 5.686 124.821 119.070 0.107 0.000 3.192 96 H HA 0.023 4.582 4.556 0.005 0.000 0.295 96 H C -1.720 173.542 175.328 -0.110 0.000 0.943 96 H CA -1.005 55.010 56.048 -0.056 0.000 1.416 96 H CB -0.220 29.470 29.762 -0.119 0.000 1.434 96 H HN 0.282 nan 8.280 nan 0.000 0.565 97 P HA 0.108 nan 4.420 nan 0.000 0.276 97 P C 0.062 176.968 177.300 -0.657 0.000 1.264 97 P CA -0.042 62.789 63.100 -0.449 0.000 0.769 97 P CB 1.223 32.794 31.700 -0.216 0.000 0.840 98 A N 4.166 126.738 122.820 -0.414 0.000 2.070 98 A HA -0.045 4.278 4.320 0.005 0.000 0.220 98 A C 2.217 179.643 177.584 -0.263 0.000 1.159 98 A CA 1.757 53.595 52.037 -0.332 0.000 0.656 98 A CB -1.254 17.635 19.000 -0.184 0.000 0.800 98 A HN 0.602 nan 8.150 nan 0.000 0.453 99 G N -0.191 108.479 108.800 -0.217 0.000 2.403 99 G HA2 -0.086 3.877 3.960 0.005 0.000 0.216 99 G HA3 -0.086 3.877 3.960 0.005 0.000 0.216 99 G C 1.409 176.213 174.900 -0.160 0.000 1.154 99 G CA 0.991 46.001 45.100 -0.151 0.000 0.784 99 G HN 0.425 nan 8.290 nan 0.000 0.538 100 L N 1.864 122.972 121.223 -0.192 0.000 1.997 100 L HA -0.189 4.154 4.340 0.005 0.000 0.216 100 L C 3.033 179.787 176.870 -0.194 0.000 1.074 100 L CA 2.853 57.602 54.840 -0.150 0.000 0.763 100 L CB -0.611 41.356 42.059 -0.152 0.000 0.890 100 L HN 0.504 nan 8.230 nan 0.000 0.434 101 K N -0.919 119.331 120.400 -0.251 0.000 2.103 101 K HA -0.230 4.093 4.320 0.005 0.000 0.207 101 K C 1.953 178.378 176.600 -0.293 0.000 1.048 101 K CA 1.888 57.993 56.287 -0.304 0.000 0.930 101 K CB -0.526 31.799 32.500 -0.292 0.000 0.716 101 K HN 0.330 nan 8.250 nan 0.000 0.444 102 K N 0.918 121.189 120.400 -0.214 0.000 2.288 102 K HA 0.025 4.348 4.320 0.005 0.000 0.201 102 K C 0.422 176.930 176.600 -0.153 0.000 1.048 102 K CA 0.444 56.630 56.287 -0.169 0.000 0.956 102 K CB 0.065 32.490 32.500 -0.126 0.000 0.746 102 K HN 0.066 nan 8.250 nan 0.000 0.461 103 K N 1.445 121.759 120.400 -0.143 0.000 2.344 103 K HA -0.044 4.279 4.320 0.005 0.000 0.260 103 K C 1.031 177.556 176.600 -0.125 0.000 0.988 103 K CA 0.526 56.752 56.287 -0.102 0.000 0.909 103 K CB 0.392 32.858 32.500 -0.056 0.000 0.968 103 K HN -0.002 nan 8.250 nan 0.000 0.505 104 K N 0.464 120.812 120.400 -0.088 0.000 2.031 104 K HA -0.052 4.271 4.320 0.005 0.000 0.205 104 K C 0.574 177.139 176.600 -0.057 0.000 1.049 104 K CA 1.104 57.335 56.287 -0.093 0.000 0.939 104 K CB 0.100 32.547 32.500 -0.088 0.000 0.717 104 K HN 0.702 nan 8.250 nan 0.000 0.438 105 S N -0.055 115.591 115.700 -0.090 0.000 2.541 105 S HA 0.549 5.022 4.470 0.005 0.000 0.280 105 S C -0.709 173.828 174.600 -0.104 0.000 1.112 105 S CA -1.095 57.025 58.200 -0.134 0.000 0.925 105 S CB 2.348 65.325 63.200 -0.372 0.000 1.067 105 S HN -0.118 nan 8.310 nan 0.000 0.479 106 V N 1.730 121.624 119.914 -0.034 0.000 2.638 106 V HA 0.690 4.813 4.120 0.005 0.000 0.306 106 V C -0.286 175.930 176.094 0.204 0.000 1.052 106 V CA -0.495 61.893 62.300 0.147 0.000 0.885 106 V CB 1.853 33.765 31.823 0.149 0.000 0.999 106 V HN 1.037 nan 8.190 nan 0.000 0.424 107 T N 3.217 117.938 114.554 0.279 0.000 2.885 107 T HA 0.680 5.033 4.350 0.005 0.000 0.285 107 T C -0.454 174.335 174.700 0.148 0.000 1.019 107 T CA -0.513 61.712 62.100 0.208 0.000 1.010 107 T CB 2.015 70.988 68.868 0.175 0.000 1.022 107 T HN 0.421 nan 8.240 nan 0.000 0.466 108 V N 3.510 123.494 119.914 0.117 0.000 2.435 108 V HA 0.538 4.661 4.120 0.005 0.000 0.290 108 V C -0.316 175.765 176.094 -0.022 0.000 1.030 108 V CA -0.827 61.441 62.300 -0.053 0.000 0.881 108 V CB 1.254 33.061 31.823 -0.027 0.000 0.983 108 V HN 0.675 nan 8.190 nan 0.000 0.445 109 L N 2.814 123.978 121.223 -0.097 0.000 2.342 109 L HA 0.565 4.908 4.340 0.005 0.000 0.271 109 L C -0.612 176.179 176.870 -0.132 0.000 1.008 109 L CA -0.610 54.194 54.840 -0.060 0.000 0.818 109 L CB 2.238 44.273 42.059 -0.039 0.000 1.296 109 L HN 0.615 nan 8.230 nan 0.000 0.427 110 D N 1.537 121.860 120.400 -0.128 0.000 2.524 110 D HA 0.180 4.823 4.640 0.005 0.000 0.222 110 D C 0.487 176.681 176.300 -0.178 0.000 1.142 110 D CA -0.389 53.520 54.000 -0.153 0.000 0.973 110 D CB 0.879 41.587 40.800 -0.154 0.000 1.025 110 D HN 0.253 nan 8.370 nan 0.000 0.519 111 V N 1.884 121.644 119.914 -0.256 0.000 3.337 111 V HA 0.395 4.518 4.120 0.005 0.000 0.343 111 V C 1.718 177.421 176.094 -0.650 0.000 1.302 111 V CA 0.263 62.309 62.300 -0.424 0.000 1.268 111 V CB 0.020 31.590 31.823 -0.422 0.000 1.185 111 V HN 0.371 nan 8.190 nan 0.000 0.447 112 G N 0.830 109.344 108.800 -0.477 0.000 2.418 112 G HA2 -0.192 3.771 3.960 0.005 0.000 0.217 112 G HA3 -0.192 3.771 3.960 0.005 0.000 0.217 112 G C 1.088 175.567 174.900 -0.702 0.000 1.158 112 G CA 0.989 45.779 45.100 -0.517 0.000 0.771 112 G HN 0.559 nan 8.290 nan 0.000 0.545 113 D N 1.254 121.304 120.400 -0.583 0.000 2.311 113 D HA -0.082 4.561 4.640 0.005 0.000 0.212 113 D C 2.679 178.626 176.300 -0.588 0.000 0.972 113 D CA 0.927 54.569 54.000 -0.596 0.000 0.887 113 D CB -0.116 40.660 40.800 -0.040 0.000 0.915 113 D HN 0.363 nan 8.370 nan 0.000 0.497 114 A N 0.489 122.810 122.820 -0.831 0.000 1.978 114 A HA -0.199 4.124 4.320 0.005 0.000 0.220 114 A C 1.884 179.017 177.584 -0.751 0.000 1.170 114 A CA 0.945 52.462 52.037 -0.868 0.000 0.636 114 A CB -1.026 17.271 19.000 -1.172 0.000 0.810 114 A HN 0.344 nan 8.150 nan 0.000 0.448 115 Y N -2.000 117.897 120.300 -0.671 0.000 2.352 115 Y HA -0.174 4.379 4.550 0.005 0.000 0.292 115 Y C 1.825 177.698 175.900 -0.044 0.000 1.136 115 Y CA 0.288 58.137 58.100 -0.419 0.000 1.227 115 Y CB -0.299 37.951 38.460 -0.350 0.000 0.991 115 Y HN 0.307 nan 8.280 nan 0.000 0.545 116 F N 0.315 120.318 119.950 0.088 0.000 2.481 116 F HA -0.246 4.284 4.527 0.005 0.000 0.297 116 F C 2.396 178.261 175.800 0.109 0.000 1.095 116 F CA 0.842 58.912 58.000 0.116 0.000 1.465 116 F CB -1.112 37.943 39.000 0.092 0.000 1.098 116 F HN 0.101 nan 8.300 nan 0.000 0.585 117 S N -1.150 114.720 115.700 0.284 0.000 2.371 117 S HA 0.041 4.514 4.470 0.005 0.000 0.219 117 S C 0.852 175.589 174.600 0.229 0.000 1.040 117 S CA 0.048 58.387 58.200 0.232 0.000 0.958 117 S CB -0.881 62.455 63.200 0.226 0.000 0.860 117 S HN -0.085 nan 8.310 nan 0.000 0.487 118 V N 4.681 124.760 119.914 0.275 0.000 2.673 118 V HA 0.246 4.369 4.120 0.005 0.000 0.303 118 V C -2.321 173.890 176.094 0.195 0.000 1.046 118 V CA -1.273 61.169 62.300 0.236 0.000 1.126 118 V CB 0.004 32.001 31.823 0.290 0.000 0.934 118 V HN 0.299 nan 8.190 nan 0.000 0.487 119 P HA 0.315 nan 4.420 nan 0.000 0.277 119 P C -0.841 176.531 177.300 0.121 0.000 1.240 119 P CA -0.485 62.690 63.100 0.124 0.000 0.798 119 P CB 0.741 32.496 31.700 0.092 0.000 0.979 120 L N 2.469 123.759 121.223 0.112 0.000 2.296 120 L HA 0.386 4.729 4.340 0.005 0.000 0.286 120 L C -0.252 176.666 176.870 0.079 0.000 1.023 120 L CA -0.788 54.109 54.840 0.095 0.000 0.812 120 L CB 0.690 42.799 42.059 0.085 0.000 1.223 120 L HN 0.243 nan 8.230 nan 0.000 0.421 121 D N 3.314 123.758 120.400 0.073 0.000 2.662 121 D HA -0.165 4.478 4.640 0.005 0.000 0.237 121 D C 1.058 177.404 176.300 0.076 0.000 1.154 121 D CA 0.898 54.939 54.000 0.068 0.000 0.861 121 D CB 0.705 41.544 40.800 0.065 0.000 1.146 121 D HN 0.797 nan 8.370 nan 0.000 0.518 122 E N 2.625 122.854 120.200 0.048 0.000 2.147 122 E HA -0.270 4.083 4.350 0.005 0.000 0.199 122 E C 0.809 177.410 176.600 0.001 0.000 1.005 122 E CA 1.417 57.832 56.400 0.024 0.000 0.810 122 E CB 0.148 29.857 29.700 0.014 0.000 0.736 122 E HN 0.523 nan 8.360 nan 0.000 0.460 123 D N -1.026 119.386 120.400 0.020 0.000 2.384 123 D HA -0.123 4.520 4.640 0.005 0.000 0.222 123 D C 0.956 177.228 176.300 -0.046 0.000 0.976 123 D CA 0.539 54.533 54.000 -0.010 0.000 0.915 123 D CB -0.007 40.814 40.800 0.035 0.000 0.896 123 D HN 0.243 nan 8.370 nan 0.000 0.523 124 F N 0.325 120.167 119.950 -0.180 0.000 2.694 124 F HA 0.193 4.723 4.527 0.005 0.000 0.292 124 F C 1.974 177.574 175.800 -0.333 0.000 1.121 124 F CA -0.108 57.747 58.000 -0.241 0.000 1.352 124 F CB 0.300 39.232 39.000 -0.112 0.000 1.107 124 F HN -0.274 nan 8.300 nan 0.000 0.597 125 R N 1.315 121.738 120.500 -0.129 0.000 2.113 125 R HA -0.254 4.089 4.340 0.005 0.000 0.244 125 R C 2.249 178.399 176.300 -0.249 0.000 1.142 125 R CA 2.358 58.377 56.100 -0.135 0.000 0.953 125 R CB -0.713 29.566 30.300 -0.036 0.000 0.860 125 R HN 0.354 nan 8.270 nan 0.000 0.438 126 K N -0.044 120.144 120.400 -0.353 0.000 2.189 126 K HA -0.233 4.090 4.320 0.005 0.000 0.207 126 K C 1.376 177.816 176.600 -0.266 0.000 1.046 126 K CA 1.956 58.068 56.287 -0.291 0.000 0.928 126 K CB -0.512 31.794 32.500 -0.323 0.000 0.720 126 K HN 0.244 nan 8.250 nan 0.000 0.458 127 Y N 2.406 122.415 120.300 -0.484 0.000 2.571 127 Y HA -0.040 4.513 4.550 0.005 0.000 0.294 127 Y C 2.209 177.911 175.900 -0.330 0.000 1.141 127 Y CA 1.038 58.753 58.100 -0.641 0.000 1.308 127 Y CB -0.759 37.075 38.460 -1.042 0.000 1.002 127 Y HN 0.351 nan 8.280 nan 0.000 0.551 128 T N -2.304 112.207 114.554 -0.072 0.000 3.219 128 T HA 0.464 4.817 4.350 0.005 0.000 0.249 128 T C 0.822 175.773 174.700 0.419 0.000 1.099 128 T CA 0.018 62.222 62.100 0.173 0.000 0.988 128 T CB -0.689 68.280 68.868 0.169 0.000 0.999 128 T HN 0.205 nan 8.240 nan 0.000 0.550 129 A N 1.912 124.890 122.820 0.264 0.000 2.524 129 A HA 0.533 4.856 4.320 0.005 0.000 0.250 129 A C -0.066 177.704 177.584 0.310 0.000 1.078 129 A CA -0.480 51.685 52.037 0.213 0.000 0.761 129 A CB -0.659 18.440 19.000 0.165 0.000 1.012 129 A HN 0.792 nan 8.150 nan 0.000 0.500 130 F N 0.062 120.117 119.950 0.175 0.000 2.643 130 F HA 0.857 5.387 4.527 0.005 0.000 0.314 130 F C -0.381 175.472 175.800 0.089 0.000 1.096 130 F CA -0.775 57.298 58.000 0.122 0.000 0.953 130 F CB 1.339 40.411 39.000 0.120 0.000 1.345 130 F HN 0.348 nan 8.300 nan 0.000 0.468 131 T N 2.403 117.067 114.554 0.182 0.000 2.906 131 T HA 0.580 4.933 4.350 0.005 0.000 0.295 131 T C -0.699 174.082 174.700 0.134 0.000 1.061 131 T CA -0.571 61.551 62.100 0.036 0.000 1.000 131 T CB 1.838 70.692 68.868 -0.022 0.000 1.103 131 T HN 0.604 nan 8.240 nan 0.000 0.486 132 I N 4.731 125.345 120.570 0.075 0.000 2.297 132 I HA 0.275 4.448 4.170 0.005 0.000 0.291 132 I C -1.824 174.287 176.117 -0.010 0.000 1.033 132 I CA -2.272 59.067 61.300 0.065 0.000 1.253 132 I CB 1.250 39.302 38.000 0.087 0.000 1.396 132 I HN 0.331 nan 8.210 nan 0.000 0.476 133 P HA 0.016 nan 4.420 nan 0.000 0.271 133 P C -0.528 176.741 177.300 -0.052 0.000 1.233 133 P CA -0.183 62.889 63.100 -0.047 0.000 0.789 133 P CB 0.946 32.614 31.700 -0.053 0.000 0.951 134 S N 0.676 116.342 115.700 -0.058 0.000 2.500 134 S HA 0.453 4.926 4.470 0.005 0.000 0.301 134 S C 0.116 174.682 174.600 -0.057 0.000 1.092 134 S CA -0.989 57.177 58.200 -0.056 0.000 1.030 134 S CB 0.363 63.529 63.200 -0.057 0.000 1.031 134 S HN 0.277 nan 8.310 nan 0.000 0.483 135 I N 3.237 123.775 120.570 -0.052 0.000 2.815 135 I HA -0.012 4.161 4.170 0.005 0.000 0.291 135 I C 1.272 177.359 176.117 -0.050 0.000 1.209 135 I CA 0.357 61.627 61.300 -0.051 0.000 1.431 135 I CB -0.295 37.679 38.000 -0.044 0.000 1.351 135 I HN 1.038 nan 8.210 nan 0.000 0.585 136 N N 5.300 123.968 118.700 -0.053 0.000 2.686 136 N HA -0.285 4.458 4.740 0.005 0.000 0.249 136 N C 0.103 175.582 175.510 -0.052 0.000 1.082 136 N CA 1.113 54.132 53.050 -0.052 0.000 0.725 136 N CB -0.933 37.529 38.487 -0.042 0.000 1.009 136 N HN 0.793 nan 8.380 nan 0.000 0.545 137 N N -1.330 117.335 118.700 -0.058 0.000 2.696 137 N HA -0.242 4.501 4.740 0.005 0.000 0.249 137 N C -0.077 175.402 175.510 -0.050 0.000 1.090 137 N CA 1.352 54.368 53.050 -0.057 0.000 0.716 137 N CB -1.082 37.369 38.487 -0.059 0.000 1.020 137 N HN 0.751 nan 8.380 nan 0.000 0.548 138 E N -0.421 119.750 120.200 -0.047 0.000 2.502 138 E HA 0.001 4.354 4.350 0.005 0.000 0.194 138 E C 0.447 177.020 176.600 -0.045 0.000 1.062 138 E CA 0.772 57.147 56.400 -0.042 0.000 0.867 138 E CB 0.291 29.968 29.700 -0.038 0.000 0.888 138 E HN 0.588 nan 8.360 nan 0.000 0.510 139 T N -3.236 111.288 114.554 -0.050 0.000 3.012 139 T HA 0.155 4.508 4.350 0.005 0.000 0.330 139 T C -2.186 172.477 174.700 -0.062 0.000 1.321 139 T CA -1.568 60.500 62.100 -0.055 0.000 1.067 139 T CB 1.821 70.656 68.868 -0.055 0.000 1.235 139 T HN -0.294 nan 8.240 nan 0.000 0.479 140 P HA -0.074 nan 4.420 nan 0.000 0.222 140 P C 0.931 178.181 177.300 -0.083 0.000 1.159 140 P CA 2.172 65.227 63.100 -0.075 0.000 0.920 140 P CB -0.700 30.950 31.700 -0.082 0.000 0.793 141 G N -0.448 108.297 108.800 -0.093 0.000 3.233 141 G HA2 0.012 3.975 3.960 0.005 0.000 0.686 141 G HA3 0.012 3.975 3.960 0.005 0.000 0.686 141 G C -0.733 174.081 174.900 -0.143 0.000 1.153 141 G CA -0.584 44.458 45.100 -0.098 0.000 0.853 141 G HN 0.194 nan 8.290 nan 0.000 0.582 142 I N 2.057 122.531 120.570 -0.162 0.000 2.668 142 I HA 0.266 4.439 4.170 0.005 0.000 0.285 142 I C 1.270 177.163 176.117 -0.373 0.000 1.168 142 I CA 0.726 61.849 61.300 -0.295 0.000 1.424 142 I CB 0.349 38.185 38.000 -0.273 0.000 1.377 142 I HN 0.449 nan 8.210 nan 0.000 0.560 143 R N 6.023 126.213 120.500 -0.517 0.000 2.480 143 R HA 0.666 5.009 4.340 0.005 0.000 0.306 143 R C -1.328 174.592 176.300 -0.633 0.000 0.958 143 R CA -0.729 55.081 56.100 -0.483 0.000 0.861 143 R CB 1.566 31.692 30.300 -0.289 0.000 1.171 143 R HN 0.499 nan 8.270 nan 0.000 0.445 144 Y N 0.127 120.049 120.300 -0.630 0.000 2.669 144 Y HA 0.351 4.904 4.550 0.005 0.000 0.335 144 Y C -0.217 175.396 175.900 -0.479 0.000 1.116 144 Y CA -1.135 56.651 58.100 -0.523 0.000 1.081 144 Y CB 2.001 40.144 38.460 -0.529 0.000 1.297 144 Y HN 0.445 nan 8.280 nan 0.000 0.484 145 Q N -0.507 119.286 119.800 -0.011 0.000 2.456 145 Q HA 0.520 4.863 4.340 0.005 0.000 0.284 145 Q C -2.105 173.963 176.000 0.114 0.000 1.061 145 Q CA -1.125 54.737 55.803 0.097 0.000 0.799 145 Q CB 2.210 30.981 28.738 0.056 0.000 1.445 145 Q HN 0.641 nan 8.270 nan 0.000 0.411 146 Y N 0.944 121.340 120.300 0.159 0.000 2.301 146 Y HA 0.191 4.744 4.550 0.005 0.000 0.328 146 Y C 0.606 176.543 175.900 0.062 0.000 1.242 146 Y CA 0.518 58.697 58.100 0.132 0.000 1.323 146 Y CB 1.225 39.772 38.460 0.145 0.000 1.266 146 Y HN 0.809 nan 8.280 nan 0.000 0.527 147 N N -0.475 118.360 118.700 0.225 0.000 2.445 147 N HA 0.098 4.841 4.740 0.005 0.000 0.204 147 N C -0.555 175.061 175.510 0.177 0.000 1.098 147 N CA 0.081 53.215 53.050 0.142 0.000 0.859 147 N CB 0.726 39.261 38.487 0.079 0.000 1.249 147 N HN 0.353 nan 8.380 nan 0.000 0.462 148 V N -0.489 119.584 119.914 0.265 0.000 3.234 148 V HA 0.462 4.585 4.120 0.005 0.000 0.317 148 V C 0.167 176.425 176.094 0.272 0.000 1.081 148 V CA -1.203 61.262 62.300 0.275 0.000 1.037 148 V CB 0.837 32.870 31.823 0.351 0.000 1.148 148 V HN -0.028 nan 8.190 nan 0.000 0.453 149 L N 3.344 124.702 121.223 0.226 0.000 2.513 149 L HA 0.311 4.654 4.340 0.005 0.000 0.272 149 L C -2.005 174.902 176.870 0.063 0.000 1.187 149 L CA -1.112 53.803 54.840 0.124 0.000 0.895 149 L CB 0.483 42.593 42.059 0.084 0.000 1.147 149 L HN 0.594 nan 8.230 nan 0.000 0.483 150 P HA 0.182 nan 4.420 nan 0.000 0.286 150 P C -1.293 175.925 177.300 -0.138 0.000 1.261 150 P CA -0.798 61.974 63.100 -0.546 0.000 0.821 150 P CB 1.115 32.062 31.700 -1.255 0.000 1.013 151 Q N 0.504 120.327 119.800 0.038 0.000 2.352 151 Q HA 0.411 4.754 4.340 0.005 0.000 0.260 151 Q C 1.379 177.542 176.000 0.272 0.000 0.976 151 Q CA 1.200 57.085 55.803 0.137 0.000 0.881 151 Q CB -0.054 28.747 28.738 0.105 0.000 1.235 151 Q HN 0.854 nan 8.270 nan 0.000 0.419 152 G N 0.930 109.888 108.800 0.263 0.000 2.253 152 G HA2 -0.272 3.691 3.960 0.005 0.000 0.251 152 G HA3 -0.272 3.691 3.960 0.005 0.000 0.251 152 G C -0.560 174.626 174.900 0.478 0.000 0.998 152 G CA -0.042 45.300 45.100 0.402 0.000 0.621 152 G HN 0.649 nan 8.290 nan 0.000 0.524 153 W N 2.648 123.955 121.300 0.012 0.000 2.238 153 W HA 0.598 5.261 4.660 0.005 0.000 0.321 153 W C 1.395 177.788 176.519 -0.209 0.000 1.293 153 W CA -0.436 56.749 57.345 -0.267 0.000 1.204 153 W CB 0.885 29.997 29.460 -0.581 0.000 1.167 153 W HN 0.168 nan 8.180 nan 0.000 0.553 154 K N 3.483 123.551 120.400 -0.554 0.000 2.020 154 K HA -0.190 4.133 4.320 0.005 0.000 0.212 154 K C 1.958 177.848 176.600 -1.184 0.000 1.050 154 K CA 2.298 58.188 56.287 -0.661 0.000 0.929 154 K CB -0.823 31.457 32.500 -0.367 0.000 0.714 154 K HN 0.776 nan 8.250 nan 0.000 0.443 155 G N 0.529 107.960 108.800 -2.282 0.000 2.513 155 G HA2 -0.320 3.643 3.960 0.005 0.000 0.219 155 G HA3 -0.320 3.643 3.960 0.005 0.000 0.219 155 G C 1.510 175.598 174.900 -1.354 0.000 1.160 155 G CA 1.340 45.045 45.100 -2.324 0.000 0.767 155 G HN 0.423 nan 8.290 nan 0.000 0.571 156 S N 1.774 116.912 115.700 -0.937 0.000 2.393 156 S HA -0.172 4.301 4.470 0.005 0.000 0.235 156 S C 0.497 174.686 174.600 -0.685 0.000 1.061 156 S CA 2.016 59.778 58.200 -0.730 0.000 1.129 156 S CB -1.177 61.372 63.200 -1.085 0.000 1.011 156 S HN 0.498 nan 8.310 nan 0.000 0.436 157 P HA -0.065 nan 4.420 nan 0.000 0.217 157 P C 1.343 178.544 177.300 -0.166 0.000 1.150 157 P CA 1.655 64.695 63.100 -0.099 0.000 0.832 157 P CB -0.142 31.488 31.700 -0.117 0.000 0.787 158 A N 0.793 123.333 122.820 -0.466 0.000 1.834 158 A HA -0.176 4.147 4.320 0.005 0.000 0.216 158 A C 2.455 179.848 177.584 -0.317 0.000 1.203 158 A CA 1.821 53.547 52.037 -0.517 0.000 0.621 158 A CB -1.640 16.673 19.000 -1.145 0.000 0.841 158 A HN 0.078 nan 8.150 nan 0.000 0.446 159 I N -1.961 118.402 120.570 -0.345 0.000 2.113 159 I HA -0.290 3.883 4.170 0.005 0.000 0.242 159 I C 2.407 178.519 176.117 -0.007 0.000 1.064 159 I CA 2.095 63.315 61.300 -0.134 0.000 1.320 159 I CB -0.461 37.493 38.000 -0.076 0.000 1.028 159 I HN 0.426 nan 8.210 nan 0.000 0.406 160 F N 1.563 121.475 119.950 -0.065 0.000 2.546 160 F HA -0.227 4.303 4.527 0.005 0.000 0.298 160 F C 2.461 178.254 175.800 -0.011 0.000 1.120 160 F CA 1.160 59.175 58.000 0.025 0.000 1.456 160 F CB -0.204 38.910 39.000 0.190 0.000 1.088 160 F HN 0.075 nan 8.300 nan 0.000 0.572 161 Q N 0.551 120.377 119.800 0.042 0.000 2.065 161 Q HA -0.313 4.030 4.340 0.005 0.000 0.213 161 Q C 2.429 178.353 176.000 -0.128 0.000 1.012 161 Q CA 2.732 58.520 55.803 -0.025 0.000 0.876 161 Q CB -0.936 27.767 28.738 -0.058 0.000 0.954 161 Q HN 0.439 nan 8.270 nan 0.000 0.413 162 S N -0.898 114.706 115.700 -0.160 0.000 2.460 162 S HA -0.295 4.178 4.470 0.005 0.000 0.241 162 S C 1.994 176.439 174.600 -0.258 0.000 1.051 162 S CA 2.648 60.744 58.200 -0.174 0.000 1.223 162 S CB -1.063 62.041 63.200 -0.160 0.000 1.160 162 S HN 0.644 nan 8.310 nan 0.000 0.424 163 S N 1.143 116.568 115.700 -0.458 0.000 2.407 163 S HA -0.186 4.287 4.470 0.005 0.000 0.235 163 S C 1.811 176.134 174.600 -0.461 0.000 1.036 163 S CA 1.804 59.679 58.200 -0.541 0.000 1.013 163 S CB -0.573 62.068 63.200 -0.932 0.000 0.820 163 S HN 0.607 nan 8.310 nan 0.000 0.476 164 M N 2.109 121.417 119.600 -0.487 0.000 2.132 164 M HA -0.050 4.433 4.480 0.005 0.000 0.263 164 M C 1.989 178.255 176.300 -0.056 0.000 1.065 164 M CA 1.650 56.883 55.300 -0.112 0.000 1.122 164 M CB -1.387 31.275 32.600 0.104 0.000 1.365 164 M HN 0.191 nan 8.290 nan 0.000 0.411 165 T N 0.221 114.738 114.554 -0.062 0.000 2.746 165 T HA -0.173 4.180 4.350 0.005 0.000 0.267 165 T C 1.779 176.475 174.700 -0.006 0.000 1.039 165 T CA 1.774 63.863 62.100 -0.019 0.000 1.142 165 T CB -0.248 68.611 68.868 -0.015 0.000 0.866 165 T HN 0.425 nan 8.240 nan 0.000 0.444 166 K N 1.114 121.498 120.400 -0.026 0.000 1.978 166 K HA -0.134 4.189 4.320 0.005 0.000 0.214 166 K C 2.170 178.811 176.600 0.068 0.000 1.049 166 K CA 1.724 58.022 56.287 0.018 0.000 0.939 166 K CB -0.442 32.052 32.500 -0.010 0.000 0.721 166 K HN 0.381 nan 8.250 nan 0.000 0.441 167 I N -0.224 120.373 120.570 0.044 0.000 2.623 167 I HA -0.192 3.981 4.170 0.005 0.000 0.261 167 I C 1.604 177.675 176.117 -0.076 0.000 1.204 167 I CA 1.561 62.905 61.300 0.073 0.000 1.444 167 I CB -0.382 37.642 38.000 0.040 0.000 1.094 167 I HN 0.164 nan 8.210 nan 0.000 0.451 168 L N -0.452 120.750 121.223 -0.036 0.000 2.463 168 L HA 0.116 4.459 4.340 0.005 0.000 0.219 168 L C 2.416 179.322 176.870 0.060 0.000 1.088 168 L CA 0.339 55.161 54.840 -0.029 0.000 0.849 168 L CB -0.286 41.759 42.059 -0.023 0.000 1.012 168 L HN 0.232 nan 8.230 nan 0.000 0.468 169 E N 0.726 120.968 120.200 0.070 0.000 2.055 169 E HA -0.263 4.090 4.350 0.005 0.000 0.209 169 E C -0.771 175.892 176.600 0.105 0.000 1.036 169 E CA 2.429 58.882 56.400 0.089 0.000 0.849 169 E CB -0.871 28.887 29.700 0.096 0.000 0.767 169 E HN 0.339 nan 8.360 nan 0.000 0.461 170 P HA -0.253 nan 4.420 nan 0.000 0.206 170 P C 1.421 178.750 177.300 0.048 0.000 1.142 170 P CA 1.571 64.724 63.100 0.089 0.000 0.946 170 P CB -0.480 31.261 31.700 0.069 0.000 0.777 171 F N 0.481 120.336 119.950 -0.157 0.000 2.111 171 F HA -0.291 4.239 4.527 0.005 0.000 0.300 171 F C 2.707 178.461 175.800 -0.077 0.000 1.088 171 F CA 1.780 59.663 58.000 -0.195 0.000 1.243 171 F CB -0.489 38.452 39.000 -0.099 0.000 0.996 171 F HN -0.238 nan 8.300 nan 0.000 0.483 172 R N 1.185 121.841 120.500 0.260 0.000 2.132 172 R HA -0.257 4.086 4.340 0.005 0.000 0.233 172 R C 2.295 178.639 176.300 0.073 0.000 1.125 172 R CA 2.550 58.752 56.100 0.170 0.000 0.914 172 R CB -0.867 29.503 30.300 0.117 0.000 0.845 172 R HN 0.495 nan 8.270 nan 0.000 0.431 173 K N -0.297 120.129 120.400 0.043 0.000 2.288 173 K HA -0.090 4.233 4.320 0.005 0.000 0.201 173 K C 1.746 178.323 176.600 -0.038 0.000 1.048 173 K CA 0.873 57.166 56.287 0.009 0.000 0.956 173 K CB 0.018 32.530 32.500 0.021 0.000 0.746 173 K HN 0.042 nan 8.250 nan 0.000 0.461 174 Q N 1.729 121.481 119.800 -0.081 0.000 1.975 174 Q HA -0.137 4.206 4.340 0.005 0.000 0.205 174 Q C 0.113 176.000 176.000 -0.188 0.000 0.990 174 Q CA 1.874 57.579 55.803 -0.163 0.000 0.845 174 Q CB -0.400 28.159 28.738 -0.299 0.000 0.913 174 Q HN 0.691 nan 8.270 nan 0.000 0.420 175 N N -1.328 117.224 118.700 -0.246 0.000 2.790 175 N HA 0.237 4.980 4.740 0.005 0.000 0.256 175 N C -2.700 172.758 175.510 -0.088 0.000 1.409 175 N CA -1.688 51.246 53.050 -0.193 0.000 0.799 175 N CB 1.066 39.376 38.487 -0.295 0.000 1.170 175 N HN -0.135 nan 8.380 nan 0.000 0.507 176 P HA -0.068 nan 4.420 nan 0.000 0.242 176 P C 0.283 177.593 177.300 0.016 0.000 1.198 176 P CA 0.688 63.795 63.100 0.011 0.000 0.756 176 P CB 0.138 31.842 31.700 0.007 0.000 0.911 177 D N -1.026 119.377 120.400 0.004 0.000 2.347 177 D HA -0.062 4.581 4.640 0.005 0.000 0.215 177 D C 0.563 176.888 176.300 0.042 0.000 0.976 177 D CA 0.471 54.479 54.000 0.013 0.000 0.884 177 D CB -0.094 40.705 40.800 -0.001 0.000 0.915 177 D HN 0.227 nan 8.370 nan 0.000 0.526 178 I N 0.968 121.579 120.570 0.068 0.000 2.412 178 I HA 0.164 4.337 4.170 0.005 0.000 0.296 178 I C -0.363 175.826 176.117 0.119 0.000 0.987 178 I CA -1.088 60.280 61.300 0.112 0.000 1.180 178 I CB 2.622 40.722 38.000 0.166 0.000 1.340 178 I HN -0.318 nan 8.210 nan 0.000 0.455 179 V N 7.294 127.277 119.914 0.116 0.000 2.407 179 V HA 0.391 4.514 4.120 0.005 0.000 0.278 179 V C 0.068 176.261 176.094 0.164 0.000 1.037 179 V CA -0.362 62.009 62.300 0.118 0.000 0.900 179 V CB 1.341 33.212 31.823 0.080 0.000 0.983 179 V HN 0.452 nan 8.190 nan 0.000 0.459 180 I N 5.587 126.260 120.570 0.172 0.000 2.382 180 I HA 0.408 4.581 4.170 0.005 0.000 0.286 180 I C -1.125 175.151 176.117 0.266 0.000 1.002 180 I CA -0.534 60.878 61.300 0.187 0.000 1.135 180 I CB 1.288 39.353 38.000 0.109 0.000 1.288 180 I HN 0.624 nan 8.210 nan 0.000 0.448 181 Y N 6.625 127.044 120.300 0.198 0.000 2.376 181 Y HA 0.412 4.965 4.550 0.005 0.000 0.340 181 Y C -0.464 175.636 175.900 0.333 0.000 0.965 181 Y CA -0.576 57.673 58.100 0.248 0.000 1.078 181 Y CB 1.592 40.214 38.460 0.270 0.000 1.193 181 Y HN 0.519 nan 8.280 nan 0.000 0.452 182 Q N 5.668 125.152 119.800 -0.526 0.000 2.293 182 Q HA 0.331 4.674 4.340 0.005 0.000 0.261 182 Q C -2.288 173.426 176.000 -0.476 0.000 0.960 182 Q CA -0.869 54.745 55.803 -0.315 0.000 0.882 182 Q CB 1.575 30.221 28.738 -0.153 0.000 1.275 182 Q HN 0.797 nan 8.270 nan 0.000 0.445 183 Y N 6.655 126.896 120.300 -0.098 0.000 2.331 183 Y HA 0.290 4.843 4.550 0.005 0.000 0.326 183 Y C -0.087 175.935 175.900 0.203 0.000 1.020 183 Y CA -0.560 57.575 58.100 0.058 0.000 1.136 183 Y CB 0.853 39.488 38.460 0.291 0.000 1.157 183 Y HN 0.920 nan 8.280 nan 0.000 0.444 184 M N 1.577 121.023 119.600 -0.256 0.000 7.319 184 M HA -0.383 4.100 4.480 0.005 0.000 0.329 184 M C 0.331 176.757 176.300 0.208 0.000 0.480 184 M CA 2.146 57.439 55.300 -0.012 0.000 1.311 184 M CB -1.444 31.258 32.600 0.170 0.000 0.421 184 M HN 0.742 nan 8.290 nan 0.000 0.888 185 D N 1.075 121.642 120.400 0.279 0.000 2.328 185 D HA 0.190 4.833 4.640 0.005 0.000 0.226 185 D C -0.190 176.140 176.300 0.050 0.000 1.066 185 D CA 0.445 54.534 54.000 0.149 0.000 0.861 185 D CB -0.159 40.712 40.800 0.118 0.000 0.912 185 D HN 0.298 nan 8.370 nan 0.000 0.521 186 D N 0.527 121.043 120.400 0.193 0.000 2.163 186 D HA 0.334 4.977 4.640 0.005 0.000 0.248 186 D C -0.509 175.809 176.300 0.031 0.000 1.035 186 D CA -0.565 53.501 54.000 0.109 0.000 0.872 186 D CB 2.202 43.205 40.800 0.339 0.000 1.183 186 D HN -0.095 nan 8.370 nan 0.000 0.445 187 L N 3.249 124.386 121.223 -0.143 0.000 2.343 187 L HA 0.321 4.664 4.340 0.005 0.000 0.278 187 L C -1.595 175.191 176.870 -0.139 0.000 0.996 187 L CA -0.607 54.192 54.840 -0.069 0.000 0.831 187 L CB 0.714 42.720 42.059 -0.089 0.000 1.232 187 L HN 0.225 nan 8.230 nan 0.000 0.413 188 Y N 4.209 124.628 120.300 0.199 0.000 2.341 188 Y HA 0.533 5.086 4.550 0.005 0.000 0.340 188 Y C 0.004 176.027 175.900 0.205 0.000 0.997 188 Y CA -0.584 57.667 58.100 0.252 0.000 1.149 188 Y CB 1.535 40.211 38.460 0.360 0.000 1.171 188 Y HN 0.228 nan 8.280 nan 0.000 0.494 189 V N 3.775 123.843 119.914 0.256 0.000 2.357 189 V HA 0.671 4.794 4.120 0.005 0.000 0.284 189 V C 0.297 176.538 176.094 0.244 0.000 1.018 189 V CA -0.694 61.727 62.300 0.202 0.000 0.841 189 V CB 1.302 33.193 31.823 0.112 0.000 0.991 189 V HN 0.925 nan 8.190 nan 0.000 0.437 190 G N 3.145 112.076 108.800 0.217 0.000 2.416 190 G HA2 0.745 4.708 3.960 0.005 0.000 0.329 190 G HA3 0.745 4.708 3.960 0.005 0.000 0.329 190 G C -0.414 174.600 174.900 0.190 0.000 1.173 190 G CA 0.020 45.236 45.100 0.194 0.000 0.929 190 G HN 0.910 nan 8.290 nan 0.000 0.475 191 S N -0.237 115.590 115.700 0.210 0.000 2.776 191 S HA 0.599 5.072 4.470 0.005 0.000 0.292 191 S C -0.807 173.844 174.600 0.085 0.000 1.187 191 S CA -0.635 57.672 58.200 0.179 0.000 0.834 191 S CB 2.195 65.586 63.200 0.318 0.000 1.199 191 S HN 0.313 nan 8.310 nan 0.000 0.514 192 D N -0.002 120.439 120.400 0.068 0.000 2.514 192 D HA 0.324 4.967 4.640 0.005 0.000 0.225 192 D C 0.658 176.970 176.300 0.020 0.000 1.159 192 D CA -0.122 53.885 54.000 0.011 0.000 0.823 192 D CB 0.202 40.999 40.800 -0.004 0.000 1.097 192 D HN 0.407 nan 8.370 nan 0.000 0.519 193 L N 1.259 122.529 121.223 0.078 0.000 2.484 193 L HA -0.110 4.233 4.340 0.005 0.000 0.297 193 L C 0.960 177.859 176.870 0.047 0.000 1.292 193 L CA 0.569 55.456 54.840 0.078 0.000 0.827 193 L CB 0.273 42.415 42.059 0.139 0.000 1.077 193 L HN -0.136 nan 8.230 nan 0.000 0.560 194 E N 0.299 120.523 120.200 0.040 0.000 2.383 194 E HA -0.005 4.348 4.350 0.005 0.000 0.264 194 E C 0.744 177.371 176.600 0.045 0.000 1.050 194 E CA -0.120 56.291 56.400 0.017 0.000 0.896 194 E CB 0.893 30.601 29.700 0.013 0.000 0.982 194 E HN 0.355 nan 8.360 nan 0.000 0.424 195 I N 3.432 124.007 120.570 0.009 0.000 2.227 195 I HA -0.269 3.904 4.170 0.005 0.000 0.250 195 I C 1.572 177.741 176.117 0.086 0.000 1.087 195 I CA 2.526 63.843 61.300 0.029 0.000 1.352 195 I CB -0.524 37.470 38.000 -0.009 0.000 1.043 195 I HN 0.663 nan 8.210 nan 0.000 0.425 196 G N -1.168 107.669 108.800 0.061 0.000 2.404 196 G HA2 -0.203 3.760 3.960 0.005 0.000 0.214 196 G HA3 -0.203 3.760 3.960 0.005 0.000 0.214 196 G C 1.501 176.449 174.900 0.080 0.000 1.189 196 G CA 0.561 45.700 45.100 0.064 0.000 0.789 196 G HN 0.523 nan 8.290 nan 0.000 0.533 197 Q N -0.585 119.260 119.800 0.076 0.000 2.170 197 Q HA -0.137 4.206 4.340 0.005 0.000 0.203 197 Q C 2.153 178.212 176.000 0.098 0.000 0.976 197 Q CA 1.359 57.204 55.803 0.070 0.000 0.858 197 Q CB -0.214 28.556 28.738 0.054 0.000 0.907 197 Q HN 0.706 nan 8.270 nan 0.000 0.433 198 H N 1.256 120.348 119.070 0.036 0.000 2.274 198 H HA -0.073 4.486 4.556 0.005 0.000 0.296 198 H C 1.931 177.296 175.328 0.062 0.000 1.061 198 H CA 1.997 58.075 56.048 0.050 0.000 1.226 198 H CB 0.086 29.874 29.762 0.043 0.000 1.370 198 H HN 0.029 nan 8.280 nan 0.000 0.507 199 R N -0.521 120.067 120.500 0.145 0.000 2.204 199 R HA -0.176 4.167 4.340 0.005 0.000 0.253 199 R C 2.150 178.485 176.300 0.058 0.000 1.172 199 R CA 1.656 57.802 56.100 0.076 0.000 0.994 199 R CB -0.657 29.702 30.300 0.098 0.000 0.874 199 R HN 0.433 nan 8.270 nan 0.000 0.462 200 T N 0.997 115.583 114.554 0.054 0.000 2.612 200 T HA -0.126 4.227 4.350 0.005 0.000 0.251 200 T C 1.688 176.421 174.700 0.054 0.000 1.090 200 T CA 1.211 63.344 62.100 0.056 0.000 1.198 200 T CB -0.186 68.711 68.868 0.047 0.000 0.878 200 T HN 0.144 nan 8.240 nan 0.000 0.401 201 K N 0.449 120.870 120.400 0.035 0.000 2.293 201 K HA -0.096 4.227 4.320 0.005 0.000 0.204 201 K C 1.935 178.610 176.600 0.126 0.000 1.045 201 K CA 0.836 57.169 56.287 0.077 0.000 0.933 201 K CB -0.462 32.063 32.500 0.042 0.000 0.736 201 K HN 0.163 nan 8.250 nan 0.000 0.463 202 I N 0.840 121.413 120.570 0.005 0.000 2.163 202 I HA -0.195 3.978 4.170 0.005 0.000 0.240 202 I C 2.099 178.281 176.117 0.109 0.000 1.081 202 I CA 1.456 62.758 61.300 0.004 0.000 1.353 202 I CB -0.352 37.604 38.000 -0.073 0.000 1.054 202 I HN 0.230 nan 8.210 nan 0.000 0.407 203 E N 0.780 121.061 120.200 0.135 0.000 2.153 203 E HA -0.230 4.123 4.350 0.005 0.000 0.194 203 E C 1.977 178.639 176.600 0.104 0.000 0.988 203 E CA 1.526 58.007 56.400 0.135 0.000 0.811 203 E CB -0.190 29.588 29.700 0.130 0.000 0.746 203 E HN 0.553 nan 8.360 nan 0.000 0.466 204 E N -0.278 120.004 120.200 0.137 0.000 2.106 204 E HA -0.168 4.185 4.350 0.005 0.000 0.192 204 E C 2.031 178.760 176.600 0.216 0.000 0.984 204 E CA 0.973 57.485 56.400 0.187 0.000 0.806 204 E CB -0.224 29.609 29.700 0.223 0.000 0.750 204 E HN 0.242 nan 8.360 nan 0.000 0.458 205 L N 1.761 123.053 121.223 0.115 0.000 2.017 205 L HA -0.157 4.186 4.340 0.005 0.000 0.208 205 L C 2.187 178.976 176.870 -0.135 0.000 1.073 205 L CA 1.666 56.322 54.840 -0.306 0.000 0.745 205 L CB -0.346 41.390 42.059 -0.538 0.000 0.894 205 L HN -0.057 nan 8.230 nan 0.000 0.432 206 R N -0.401 120.070 120.500 -0.047 0.000 2.115 206 R HA -0.245 4.098 4.340 0.005 0.000 0.239 206 R C 2.179 178.483 176.300 0.007 0.000 1.133 206 R CA 2.442 58.522 56.100 -0.033 0.000 0.935 206 R CB -0.762 29.508 30.300 -0.049 0.000 0.853 206 R HN 0.627 nan 8.270 nan 0.000 0.433 207 Q N -0.766 119.060 119.800 0.044 0.000 2.020 207 Q HA -0.204 4.139 4.340 0.005 0.000 0.202 207 Q C 2.197 178.288 176.000 0.152 0.000 0.982 207 Q CA 1.428 57.285 55.803 0.090 0.000 0.838 207 Q CB -0.471 28.329 28.738 0.104 0.000 0.899 207 Q HN 0.609 nan 8.270 nan 0.000 0.423 208 H N 0.734 119.802 119.070 -0.003 0.000 2.394 208 H HA -0.169 4.390 4.556 0.005 0.000 0.297 208 H C 2.051 177.315 175.328 -0.107 0.000 1.113 208 H CA 1.190 57.163 56.048 -0.124 0.000 1.277 208 H CB 0.082 29.691 29.762 -0.256 0.000 1.370 208 H HN 0.171 nan 8.280 nan 0.000 0.506 209 L N 0.192 121.356 121.223 -0.097 0.000 2.005 209 L HA -0.196 4.147 4.340 0.005 0.000 0.207 209 L C 2.871 179.813 176.870 0.120 0.000 1.072 209 L CA 0.802 55.591 54.840 -0.084 0.000 0.744 209 L CB -0.414 41.605 42.059 -0.066 0.000 0.895 209 L HN 0.304 nan 8.230 nan 0.000 0.433 210 L N -0.211 121.117 121.223 0.174 0.000 1.994 210 L HA -0.194 4.149 4.340 0.005 0.000 0.208 210 L C 2.704 179.701 176.870 0.212 0.000 1.071 210 L CA 1.342 56.307 54.840 0.209 0.000 0.745 210 L CB -0.187 41.917 42.059 0.075 0.000 0.892 210 L HN 0.197 nan 8.230 nan 0.000 0.431 211 R N -1.462 119.188 120.500 0.249 0.000 2.377 211 R HA -0.185 4.158 4.340 0.005 0.000 0.207 211 R C 0.281 176.880 176.300 0.498 0.000 1.075 211 R CA 0.862 57.166 56.100 0.341 0.000 1.035 211 R CB -0.092 30.448 30.300 0.401 0.000 0.857 211 R HN 0.406 nan 8.270 nan 0.000 0.475 212 W N -0.227 121.088 121.300 0.024 0.000 2.190 212 W HA 0.324 4.987 4.660 0.005 0.000 0.337 212 W C 0.152 176.667 176.519 -0.007 0.000 0.911 212 W CA -0.929 56.407 57.345 -0.016 0.000 1.925 212 W CB 0.107 29.480 29.460 -0.146 0.000 1.134 212 W HN -0.011 nan 8.180 nan 0.000 0.536 213 G N 2.150 111.076 108.800 0.210 0.000 2.376 213 G HA2 -0.210 3.753 3.960 0.005 0.000 0.226 213 G HA3 -0.210 3.753 3.960 0.005 0.000 0.226 213 G C 0.314 175.295 174.900 0.135 0.000 0.268 213 G CA 0.259 45.461 45.100 0.169 0.000 1.066 213 G HN 0.285 nan 8.290 nan 0.000 0.474 214 L N 1.731 123.003 121.223 0.081 0.000 2.701 214 L HA 0.358 4.701 4.340 0.005 0.000 0.238 214 L C 1.766 178.555 176.870 -0.136 0.000 1.106 214 L CA 0.331 55.172 54.840 0.001 0.000 0.898 214 L CB 0.127 42.130 42.059 -0.094 0.000 1.188 214 L HN 0.597 nan 8.230 nan 0.000 0.508 215 Y N -0.422 119.888 120.300 0.016 0.000 2.490 215 Y HA 0.166 4.719 4.550 0.005 0.000 0.281 215 Y C 1.570 177.498 175.900 0.046 0.000 1.174 215 Y CA 0.097 58.204 58.100 0.010 0.000 1.295 215 Y CB -0.414 38.042 38.460 -0.006 0.000 1.062 215 Y HN 0.147 nan 8.280 nan 0.000 0.522 224 E N 2.748 122.662 120.200 -0.477 0.000 2.195 224 E HA 0.385 4.738 4.350 0.005 0.000 0.271 224 E C -2.482 173.913 176.600 -0.341 0.000 0.923 224 E CA -2.471 53.700 56.400 -0.381 0.000 0.790 224 E CB 1.278 30.839 29.700 -0.231 0.000 1.155 224 E HN 0.134 nan 8.360 nan 0.000 0.402 225 P HA -0.063 nan 4.420 nan 0.000 0.245 225 P C -2.416 174.754 177.300 -0.217 0.000 1.123 225 P CA -0.331 62.761 63.100 -0.014 0.000 0.853 225 P CB -0.272 31.444 31.700 0.025 0.000 0.786 226 P HA -0.046 nan 4.420 nan 0.000 0.266 226 P C -0.281 176.906 177.300 -0.187 0.000 1.195 226 P CA 0.360 63.318 63.100 -0.238 0.000 0.768 226 P CB 0.430 32.041 31.700 -0.150 0.000 0.838 227 F N 1.560 121.450 119.950 -0.099 0.000 2.403 227 F HA 0.316 4.846 4.527 0.005 0.000 0.320 227 F C 1.130 176.813 175.800 -0.195 0.000 1.176 227 F CA -0.280 57.659 58.000 -0.102 0.000 1.206 227 F CB 0.060 39.032 39.000 -0.046 0.000 1.235 227 F HN 0.101 nan 8.300 nan 0.000 0.565 228 L N 0.105 121.325 121.223 -0.005 0.000 2.354 228 L HA 0.337 4.680 4.340 0.005 0.000 0.269 228 L C -1.300 175.408 176.870 -0.270 0.000 1.005 228 L CA -0.877 53.709 54.840 -0.424 0.000 0.819 228 L CB 1.688 43.354 42.059 -0.655 0.000 1.311 228 L HN 0.795 nan 8.230 nan 0.000 0.423 229 W N 5.425 126.720 121.300 -0.008 0.000 5.071 229 W HA -0.213 4.449 4.660 0.005 0.000 0.420 229 W C 0.827 177.330 176.519 -0.027 0.000 1.657 229 W CA -0.493 56.849 57.345 -0.005 0.000 0.895 229 W CB -1.012 28.478 29.460 0.050 0.000 2.879 229 W HN 0.591 nan 8.180 nan 0.000 1.265 230 M N -0.417 119.229 119.600 0.076 0.000 2.480 230 M HA -0.359 4.124 4.480 0.005 0.000 0.192 230 M C 1.742 178.005 176.300 -0.061 0.000 0.489 230 M CA 2.338 57.581 55.300 -0.094 0.000 0.472 230 M CB -2.074 30.295 32.600 -0.385 0.000 1.682 230 M HN 1.314 nan 8.290 nan 0.000 0.796 231 G N -1.129 107.688 108.800 0.028 0.000 2.412 231 G HA2 -0.353 3.610 3.960 0.005 0.000 0.252 231 G HA3 -0.353 3.610 3.960 0.005 0.000 0.252 231 G C 0.219 175.046 174.900 -0.121 0.000 1.038 231 G CA 0.703 45.620 45.100 -0.305 0.000 0.628 231 G HN 0.655 nan 8.290 nan 0.000 0.531 232 Y N 1.588 121.845 120.300 -0.072 0.000 2.844 232 Y HA 0.189 4.742 4.550 0.005 0.000 0.350 232 Y C 1.093 176.981 175.900 -0.020 0.000 1.277 232 Y CA 0.554 58.638 58.100 -0.026 0.000 1.478 232 Y CB 0.240 38.725 38.460 0.042 0.000 1.346 232 Y HN 0.400 nan 8.280 nan 0.000 0.660 233 E N 1.527 121.731 120.200 0.006 0.000 2.207 233 E HA 0.448 4.801 4.350 0.005 0.000 0.270 233 E C -1.256 175.143 176.600 -0.335 0.000 0.927 233 E CA -0.719 55.609 56.400 -0.120 0.000 0.799 233 E CB 1.505 31.090 29.700 -0.191 0.000 1.172 233 E HN 0.335 nan 8.360 nan 0.000 0.404 234 L N 2.526 123.629 121.223 -0.199 0.000 2.325 234 L HA 0.384 4.727 4.340 0.005 0.000 0.279 234 L C -0.220 176.433 176.870 -0.362 0.000 1.054 234 L CA -0.785 53.974 54.840 -0.135 0.000 0.804 234 L CB 0.676 42.857 42.059 0.203 0.000 1.200 234 L HN 0.475 nan 8.230 nan 0.000 0.436 235 H N 3.421 122.494 119.070 0.006 0.000 2.539 235 H HA 0.179 4.738 4.556 0.005 0.000 0.247 235 H C -1.813 173.190 175.328 -0.541 0.000 1.363 235 H CA -2.050 53.885 56.048 -0.188 0.000 1.371 235 H CB 0.808 30.517 29.762 -0.089 0.000 1.438 235 H HN 0.420 nan 8.280 nan 0.000 0.523 236 P HA -0.156 nan 4.420 nan 0.000 0.222 236 P C 1.264 178.038 177.300 -0.877 0.000 1.147 236 P CA 0.761 62.716 63.100 -1.907 0.000 0.790 236 P CB 0.801 31.642 31.700 -1.430 0.000 0.780 237 D N 0.888 121.018 120.400 -0.449 0.000 2.123 237 D HA -0.153 4.490 4.640 0.005 0.000 0.196 237 D C 1.396 177.619 176.300 -0.127 0.000 0.992 237 D CA 1.187 55.050 54.000 -0.228 0.000 0.833 237 D CB -0.004 40.705 40.800 -0.153 0.000 0.954 237 D HN 0.197 nan 8.370 nan 0.000 0.455 238 K N -0.102 120.255 120.400 -0.071 0.000 2.504 238 K HA -0.017 4.306 4.320 0.005 0.000 0.199 238 K C -0.290 176.459 176.600 0.248 0.000 1.028 238 K CA -0.347 55.983 56.287 0.072 0.000 1.164 238 K CB 0.192 32.748 32.500 0.093 0.000 0.877 238 K HN 0.137 nan 8.250 nan 0.000 0.508 239 W N 2.306 123.616 121.300 0.017 0.000 2.497 239 W HA 0.123 4.787 4.660 0.006 0.000 0.354 239 W C 0.057 176.587 176.519 0.018 0.000 1.111 239 W CA -0.655 56.703 57.345 0.022 0.000 1.510 239 W CB -0.484 28.978 29.460 0.004 0.000 1.466 239 W HN -0.183 nan 8.180 nan 0.000 0.409 240 T N 2.083 116.769 114.554 0.220 0.000 2.902 240 T HA 0.414 4.767 4.350 0.005 0.000 0.283 240 T C 0.106 174.864 174.700 0.098 0.000 1.009 240 T CA -0.639 61.541 62.100 0.133 0.000 1.051 240 T CB 2.162 71.088 68.868 0.096 0.000 0.999 240 T HN -0.109 nan 8.240 nan 0.000 0.474 241 V N 2.942 122.907 119.914 0.086 0.000 2.686 241 V HA 0.171 4.294 4.120 0.005 0.000 0.295 241 V C 0.201 176.325 176.094 0.051 0.000 1.055 241 V CA -0.378 61.960 62.300 0.064 0.000 1.050 241 V CB 1.388 33.263 31.823 0.088 0.000 0.984 241 V HN 0.742 nan 8.190 nan 0.000 0.482 242 Q N 5.898 125.712 119.800 0.024 0.000 2.323 242 Q HA 0.349 4.692 4.340 0.005 0.000 0.257 242 Q C -2.363 173.694 176.000 0.095 0.000 1.022 242 Q CA -1.268 54.560 55.803 0.042 0.000 0.919 242 Q CB 0.914 29.654 28.738 0.002 0.000 1.220 242 Q HN 0.494 nan 8.270 nan 0.000 0.427 243 P HA 0.181 nan 4.420 nan 0.000 0.276 243 P C -0.399 176.973 177.300 0.120 0.000 1.244 243 P CA -0.429 62.731 63.100 0.100 0.000 0.801 243 P CB 0.800 32.535 31.700 0.058 0.000 1.006 244 I N 0.849 121.490 120.570 0.118 0.000 2.720 244 I HA 0.205 4.378 4.170 0.005 0.000 0.287 244 I C 0.319 176.475 176.117 0.065 0.000 1.090 244 I CA -0.220 61.161 61.300 0.136 0.000 1.384 244 I CB 0.607 38.681 38.000 0.123 0.000 1.420 244 I HN 0.105 nan 8.210 nan 0.000 0.575 245 V N 4.214 124.181 119.914 0.088 0.000 2.962 245 V HA 0.628 4.751 4.120 0.005 0.000 0.313 245 V C -0.691 175.446 176.094 0.073 0.000 1.099 245 V CA -0.927 61.409 62.300 0.061 0.000 0.971 245 V CB 1.915 33.777 31.823 0.065 0.000 1.028 245 V HN 0.503 nan 8.190 nan 0.000 0.430 246 L N 3.252 124.515 121.223 0.067 0.000 2.342 246 L HA 0.647 4.990 4.340 0.005 0.000 0.271 246 L C -2.113 174.835 176.870 0.131 0.000 1.008 246 L CA -1.792 53.111 54.840 0.104 0.000 0.818 246 L CB 2.299 44.412 42.059 0.089 0.000 1.296 246 L HN 0.555 nan 8.230 nan 0.000 0.427 247 P HA -0.026 nan 4.420 nan 0.000 0.267 247 P C -0.786 176.594 177.300 0.133 0.000 1.200 247 P CA -0.116 63.035 63.100 0.084 0.000 0.772 247 P CB 0.956 32.666 31.700 0.017 0.000 0.855 248 E N 1.532 121.740 120.200 0.014 0.000 2.674 248 E HA 0.170 4.523 4.350 0.005 0.000 0.240 248 E C -0.426 176.092 176.600 -0.137 0.000 1.213 248 E CA -0.611 55.822 56.400 0.055 0.000 1.357 248 E CB -0.344 29.380 29.700 0.041 0.000 1.467 248 E HN 0.103 nan 8.360 nan 0.000 0.448 249 K N 0.814 120.888 120.400 -0.544 0.000 2.469 249 K HA -0.006 4.317 4.320 0.005 0.000 0.274 249 K C 0.550 176.815 176.600 -0.558 0.000 0.983 249 K CA 0.177 55.908 56.287 -0.928 0.000 0.974 249 K CB 0.622 31.826 32.500 -2.161 0.000 0.913 249 K HN 0.247 nan 8.250 nan 0.000 0.493 250 D N -0.122 120.042 120.400 -0.393 0.000 2.165 250 D HA 0.019 4.662 4.640 0.005 0.000 0.213 250 D C -0.314 175.893 176.300 -0.155 0.000 0.983 250 D CA 1.048 54.945 54.000 -0.172 0.000 0.881 250 D CB 0.348 41.076 40.800 -0.120 0.000 1.028 250 D HN 0.392 nan 8.370 nan 0.000 0.457 251 S N -0.694 114.880 115.700 -0.210 0.000 2.509 251 S HA 0.434 4.907 4.470 0.005 0.000 0.297 251 S C -1.161 173.322 174.600 -0.195 0.000 1.118 251 S CA -0.647 57.508 58.200 -0.074 0.000 1.074 251 S CB 1.096 64.281 63.200 -0.025 0.000 1.038 251 S HN 0.163 nan 8.310 nan 0.000 0.498 252 W N 2.190 123.488 121.300 -0.004 0.000 2.376 252 W HA 0.429 5.092 4.660 0.005 0.000 0.312 252 W C 0.780 177.298 176.519 -0.002 0.000 1.060 252 W CA -0.665 56.678 57.345 -0.003 0.000 1.221 252 W CB 0.742 30.200 29.460 -0.004 0.000 1.281 252 W HN 0.621 nan 8.180 nan 0.000 0.456 253 T N -1.193 113.461 114.554 0.166 0.000 2.918 253 T HA 0.263 4.616 4.350 0.005 0.000 0.283 253 T C 0.982 175.757 174.700 0.125 0.000 1.001 253 T CA -0.759 61.404 62.100 0.107 0.000 1.041 253 T CB 1.437 70.334 68.868 0.047 0.000 1.028 253 T HN 0.216 nan 8.240 nan 0.000 0.511 254 V N 2.210 122.175 119.914 0.085 0.000 2.250 254 V HA -0.304 3.819 4.120 0.005 0.000 0.253 254 V C 2.849 178.991 176.094 0.079 0.000 1.065 254 V CA 2.627 64.970 62.300 0.072 0.000 1.039 254 V CB -1.300 30.551 31.823 0.046 0.000 0.647 254 V HN 1.078 nan 8.190 nan 0.000 0.446 255 N N -0.304 118.436 118.700 0.066 0.000 2.036 255 N HA -0.265 4.478 4.740 0.005 0.000 0.195 255 N C 1.599 177.163 175.510 0.091 0.000 1.037 255 N CA 1.890 54.977 53.050 0.061 0.000 0.855 255 N CB -0.147 38.362 38.487 0.037 0.000 1.033 255 N HN 0.508 nan 8.380 nan 0.000 0.423 256 D N 0.900 121.368 120.400 0.114 0.000 2.116 256 D HA -0.158 4.485 4.640 0.005 0.000 0.193 256 D C 2.079 178.540 176.300 0.268 0.000 0.998 256 D CA 1.013 55.117 54.000 0.174 0.000 0.836 256 D CB -0.395 40.512 40.800 0.178 0.000 0.951 256 D HN 0.450 nan 8.370 nan 0.000 0.449 257 I N 0.895 121.621 120.570 0.259 0.000 2.179 257 I HA -0.298 3.875 4.170 0.005 0.000 0.242 257 I C 2.523 178.704 176.117 0.106 0.000 1.088 257 I CA 1.112 62.515 61.300 0.172 0.000 1.357 257 I CB -0.395 37.662 38.000 0.095 0.000 1.051 257 I HN 0.038 nan 8.210 nan 0.000 0.409 258 Q N 1.056 120.912 119.800 0.093 0.000 2.030 258 Q HA -0.248 4.095 4.340 0.005 0.000 0.204 258 Q C 2.230 178.290 176.000 0.100 0.000 0.986 258 Q CA 1.573 57.422 55.803 0.076 0.000 0.843 258 Q CB -0.285 28.492 28.738 0.065 0.000 0.904 258 Q HN 0.473 nan 8.270 nan 0.000 0.420 259 K N 0.276 120.746 120.400 0.117 0.000 2.211 259 K HA -0.174 4.149 4.320 0.005 0.000 0.204 259 K C 2.018 178.716 176.600 0.165 0.000 1.047 259 K CA 0.776 57.147 56.287 0.141 0.000 0.935 259 K CB -0.117 32.454 32.500 0.118 0.000 0.728 259 K HN 0.078 nan 8.250 nan 0.000 0.452 260 L N 0.513 121.830 121.223 0.156 0.000 2.023 260 L HA -0.114 4.229 4.340 0.005 0.000 0.205 260 L C 2.017 178.922 176.870 0.059 0.000 1.073 260 L CA 1.413 56.332 54.840 0.133 0.000 0.745 260 L CB -0.529 41.611 42.059 0.136 0.000 0.900 260 L HN -0.145 nan 8.230 nan 0.000 0.435 261 V N 0.447 120.382 119.914 0.036 0.000 2.324 261 V HA -0.276 3.847 4.120 0.005 0.000 0.250 261 V C 2.556 178.657 176.094 0.012 0.000 1.060 261 V CA 1.845 64.146 62.300 0.002 0.000 1.042 261 V CB -1.653 30.173 31.823 0.004 0.000 0.650 261 V HN 0.664 nan 8.190 nan 0.000 0.450 262 G N -0.589 108.257 108.800 0.076 0.000 2.639 262 G HA2 -0.360 3.603 3.960 0.005 0.000 0.216 262 G HA3 -0.360 3.603 3.960 0.005 0.000 0.216 262 G C 1.587 176.489 174.900 0.004 0.000 1.267 262 G CA 1.234 46.411 45.100 0.128 0.000 0.801 262 G HN 0.455 nan 8.290 nan 0.000 0.592 263 K N -0.045 120.385 120.400 0.049 0.000 2.052 263 K HA -0.163 4.160 4.320 0.005 0.000 0.215 263 K C 2.652 179.102 176.600 -0.250 0.000 1.053 263 K CA 1.715 57.820 56.287 -0.303 0.000 0.934 263 K CB -0.389 32.131 32.500 0.033 0.000 0.717 263 K HN 0.368 nan 8.250 nan 0.000 0.450 264 L N 0.391 121.537 121.223 -0.128 0.000 2.012 264 L HA -0.249 4.094 4.340 0.005 0.000 0.210 264 L C 2.390 179.136 176.870 -0.207 0.000 1.073 264 L CA 1.734 56.480 54.840 -0.155 0.000 0.748 264 L CB -0.757 41.233 42.059 -0.114 0.000 0.891 264 L HN 0.353 nan 8.230 nan 0.000 0.431 265 N N -0.448 118.155 118.700 -0.163 0.000 2.037 265 N HA -0.283 4.460 4.740 0.005 0.000 0.196 265 N C 1.510 176.870 175.510 -0.249 0.000 1.034 265 N CA 1.912 54.867 53.050 -0.159 0.000 0.861 265 N CB -0.338 38.098 38.487 -0.085 0.000 1.039 265 N HN 0.396 nan 8.380 nan 0.000 0.427 266 W N 1.411 122.366 121.300 -0.575 0.000 2.311 266 W HA -0.193 4.471 4.660 0.006 0.000 0.326 266 W C 2.255 178.419 176.519 -0.591 0.000 1.239 266 W CA 2.588 59.474 57.345 -0.765 0.000 1.258 266 W CB -1.113 27.381 29.460 -1.610 0.000 1.165 266 W HN 0.105 nan 8.180 nan 0.000 0.466 267 A N 0.522 122.719 122.820 -1.039 0.000 2.084 267 A HA -0.259 4.064 4.320 0.005 0.000 0.221 267 A C 2.171 179.375 177.584 -0.634 0.000 1.161 267 A CA 2.935 54.284 52.037 -1.146 0.000 0.653 267 A CB -1.623 16.977 19.000 -0.668 0.000 0.802 267 A HN 0.569 nan 8.150 nan 0.000 0.457 268 S N -0.287 115.142 115.700 -0.451 0.000 2.400 268 S HA -0.312 4.162 4.470 0.005 0.000 0.232 268 S C 1.896 176.308 174.600 -0.313 0.000 1.025 268 S CA 1.517 59.547 58.200 -0.285 0.000 0.993 268 S CB -0.632 62.441 63.200 -0.211 0.000 0.808 268 S HN 0.711 nan 8.310 nan 0.000 0.478 269 Q N 0.897 120.426 119.800 -0.453 0.000 2.062 269 Q HA -0.128 4.215 4.340 0.005 0.000 0.209 269 Q C 2.307 178.072 176.000 -0.392 0.000 0.996 269 Q CA 2.242 57.792 55.803 -0.422 0.000 0.859 269 Q CB -0.550 27.767 28.738 -0.702 0.000 0.920 269 Q HN 0.646 nan 8.270 nan 0.000 0.415 270 I N -0.855 119.378 120.570 -0.562 0.000 2.110 270 I HA -0.214 3.959 4.170 0.005 0.000 0.236 270 I C 0.444 176.284 176.117 -0.461 0.000 1.068 270 I CA 0.917 61.907 61.300 -0.516 0.000 1.333 270 I CB -0.161 37.446 38.000 -0.656 0.000 1.054 270 I HN 0.121 nan 8.210 nan 0.000 0.402 271 Y N 1.365 121.472 120.300 -0.322 0.000 2.595 271 Y HA 0.209 4.762 4.550 0.005 0.000 0.347 271 Y C -1.691 174.081 175.900 -0.213 0.000 1.025 271 Y CA -2.076 55.877 58.100 -0.245 0.000 1.295 271 Y CB -0.047 38.265 38.460 -0.246 0.000 1.147 271 Y HN 0.025 nan 8.280 nan 0.000 0.515 272 P HA -0.164 nan 4.420 nan 0.000 0.219 272 P C 1.611 178.879 177.300 -0.054 0.000 1.146 272 P CA 1.556 64.615 63.100 -0.069 0.000 0.808 272 P CB 0.338 31.998 31.700 -0.067 0.000 0.779 273 G N -1.084 107.694 108.800 -0.037 0.000 2.776 273 G HA2 -0.060 3.903 3.960 0.005 0.000 0.209 273 G HA3 -0.060 3.903 3.960 0.005 0.000 0.209 273 G C 0.568 175.428 174.900 -0.067 0.000 1.145 273 G CA -0.117 44.955 45.100 -0.047 0.000 0.791 273 G HN 0.250 nan 8.290 nan 0.000 0.530 274 I N 0.608 121.130 120.570 -0.079 0.000 2.634 274 I HA 0.212 4.385 4.170 0.005 0.000 0.284 274 I C 0.046 176.105 176.117 -0.096 0.000 1.124 274 I CA 0.357 61.593 61.300 -0.107 0.000 1.417 274 I CB 1.018 38.935 38.000 -0.139 0.000 1.396 274 I HN -0.038 nan 8.210 nan 0.000 0.571 275 K N 4.876 125.219 120.400 -0.095 0.000 2.464 275 K HA 0.448 4.771 4.320 0.005 0.000 0.253 275 K C -0.110 176.437 176.600 -0.088 0.000 0.933 275 K CA -0.602 55.635 56.287 -0.083 0.000 0.801 275 K CB 2.744 35.201 32.500 -0.071 0.000 1.271 275 K HN 0.464 nan 8.250 nan 0.000 0.430 276 V N -1.330 118.536 119.914 -0.079 0.000 3.398 276 V HA 0.169 4.292 4.120 0.005 0.000 0.298 276 V C 1.420 177.474 176.094 -0.066 0.000 1.496 276 V CA -0.205 62.048 62.300 -0.078 0.000 1.044 276 V CB 0.290 32.070 31.823 -0.072 0.000 0.880 276 V HN 0.591 nan 8.190 nan 0.000 0.443 277 R N 0.920 121.385 120.500 -0.059 0.000 2.113 277 R HA -0.155 4.188 4.340 0.005 0.000 0.244 277 R C 2.409 178.678 176.300 -0.052 0.000 1.142 277 R CA 2.603 58.674 56.100 -0.049 0.000 0.953 277 R CB -0.458 29.816 30.300 -0.044 0.000 0.860 277 R HN 0.510 nan 8.270 nan 0.000 0.438 278 Q N -0.021 119.742 119.800 -0.062 0.000 2.079 278 Q HA -0.059 4.284 4.340 0.005 0.000 0.200 278 Q C 2.310 178.263 176.000 -0.079 0.000 0.974 278 Q CA 1.304 57.066 55.803 -0.068 0.000 0.840 278 Q CB -0.177 28.516 28.738 -0.076 0.000 0.898 278 Q HN 0.374 nan 8.270 nan 0.000 0.430 279 L N -0.505 120.661 121.223 -0.094 0.000 2.093 279 L HA -0.180 4.163 4.340 0.005 0.000 0.208 279 L C 2.607 179.433 176.870 -0.072 0.000 1.085 279 L CA 0.725 55.500 54.840 -0.108 0.000 0.755 279 L CB -0.377 41.604 42.059 -0.130 0.000 0.904 279 L HN 0.223 nan 8.230 nan 0.000 0.435 280 C N -0.053 119.213 119.300 -0.056 0.000 2.419 280 C HA -0.135 4.328 4.460 0.005 0.000 0.281 280 C C 2.750 177.722 174.990 -0.030 0.000 1.336 280 C CA 0.722 59.718 59.018 -0.036 0.000 1.770 280 C CB -0.695 27.026 27.740 -0.031 0.000 1.929 280 C HN 0.430 nan 8.230 nan 0.000 0.509 281 K N 0.119 120.498 120.400 -0.036 0.000 2.025 281 K HA -0.130 4.193 4.320 0.005 0.000 0.207 281 K C 1.716 178.300 176.600 -0.027 0.000 1.049 281 K CA 0.977 57.246 56.287 -0.029 0.000 0.933 281 K CB -0.461 32.019 32.500 -0.033 0.000 0.714 281 K HN 0.218 nan 8.250 nan 0.000 0.438 282 L N 0.926 122.127 121.223 -0.037 0.000 2.369 282 L HA -0.165 4.178 4.340 0.005 0.000 0.220 282 L C 0.711 177.572 176.870 -0.014 0.000 1.119 282 L CA 1.351 56.173 54.840 -0.031 0.000 0.780 282 L CB -0.243 41.785 42.059 -0.052 0.000 0.906 282 L HN 0.102 nan 8.230 nan 0.000 0.442 283 L N 0.046 121.261 121.223 -0.012 0.000 3.048 283 L HA 0.215 4.558 4.340 0.005 0.000 0.234 283 L C 0.582 177.452 176.870 -0.000 0.000 1.318 283 L CA 0.003 54.843 54.840 -0.000 0.000 1.109 283 L CB -0.527 41.534 42.059 0.003 0.000 1.480 283 L HN 0.255 nan 8.230 nan 0.000 0.495 284 R N -0.829 119.670 120.500 -0.002 0.000 2.389 284 R HA 0.625 4.968 4.340 0.005 0.000 0.295 284 R C 0.710 177.011 176.300 0.002 0.000 1.075 284 R CA 0.316 56.415 56.100 -0.002 0.000 1.005 284 R CB 0.482 30.780 30.300 -0.004 0.000 0.987 284 R HN 0.323 nan 8.270 nan 0.000 0.452 285 G N 2.035 110.836 108.800 0.003 0.000 2.601 285 G HA2 -0.294 3.669 3.960 0.005 0.000 0.252 285 G HA3 -0.294 3.669 3.960 0.005 0.000 0.252 285 G C -0.398 174.506 174.900 0.007 0.000 1.294 285 G CA 0.029 45.132 45.100 0.004 0.000 0.912 285 G HN 0.728 nan 8.290 nan 0.000 0.574 286 T N 2.196 116.754 114.554 0.007 0.000 3.465 286 T HA 0.453 4.806 4.350 0.005 0.000 0.323 286 T C 0.718 175.424 174.700 0.010 0.000 1.774 286 T CA 0.029 62.135 62.100 0.009 0.000 1.348 286 T CB 0.126 68.999 68.868 0.007 0.000 1.147 286 T HN 0.615 nan 8.240 nan 0.000 0.778 287 K N 1.338 121.745 120.400 0.011 0.000 2.118 287 K HA 0.648 4.971 4.320 0.005 0.000 0.240 287 K C 0.274 176.883 176.600 0.014 0.000 1.035 287 K CA -0.708 55.587 56.287 0.013 0.000 0.899 287 K CB 0.622 33.132 32.500 0.016 0.000 1.085 287 K HN 0.403 nan 8.250 nan 0.000 0.498 288 A N 1.491 124.320 122.820 0.015 0.000 2.274 288 A HA 0.177 4.500 4.320 0.005 0.000 0.309 288 A C 0.926 178.521 177.584 0.018 0.000 1.226 288 A CA -0.512 51.534 52.037 0.014 0.000 0.853 288 A CB 0.363 19.370 19.000 0.011 0.000 1.146 288 A HN 0.645 nan 8.150 nan 0.000 0.518 289 L N 2.602 123.835 121.223 0.018 0.000 2.119 289 L HA -0.292 4.051 4.340 0.005 0.000 0.226 289 L C 2.924 179.808 176.870 0.023 0.000 1.093 289 L CA 3.035 57.888 54.840 0.021 0.000 0.806 289 L CB -1.033 41.036 42.059 0.016 0.000 0.902 289 L HN 0.928 nan 8.230 nan 0.000 0.444 290 T N -3.956 110.607 114.554 0.016 0.000 3.088 290 T HA -0.046 4.307 4.350 0.005 0.000 0.259 290 T C 0.865 175.576 174.700 0.019 0.000 1.122 290 T CA -0.112 61.996 62.100 0.014 0.000 1.095 290 T CB -0.444 68.427 68.868 0.006 0.000 0.930 290 T HN 0.396 nan 8.240 nan 0.000 0.508 291 E N 1.875 122.089 120.200 0.022 0.000 2.493 291 E HA 0.159 4.512 4.350 0.005 0.000 0.255 291 E C -0.734 175.888 176.600 0.037 0.000 0.999 291 E CA -0.366 56.049 56.400 0.025 0.000 0.934 291 E CB 0.514 30.227 29.700 0.023 0.000 0.940 291 E HN 0.213 nan 8.360 nan 0.000 0.473 292 V N 6.646 126.582 119.914 0.037 0.000 2.455 292 V HA 0.111 4.234 4.120 0.005 0.000 0.273 292 V C 0.432 176.564 176.094 0.064 0.000 1.045 292 V CA -0.370 61.964 62.300 0.056 0.000 0.976 292 V CB 0.568 32.418 31.823 0.045 0.000 0.993 292 V HN 0.564 nan 8.190 nan 0.000 0.475 293 I N 7.603 128.226 120.570 0.089 0.000 2.359 293 I HA 0.402 4.575 4.170 0.005 0.000 0.294 293 I C -2.003 174.165 176.117 0.084 0.000 0.987 293 I CA -2.582 58.761 61.300 0.071 0.000 1.225 293 I CB 1.855 39.890 38.000 0.058 0.000 1.366 293 I HN 0.464 nan 8.210 nan 0.000 0.466 294 P HA 0.267 nan 4.420 nan 0.000 0.287 294 P C -0.548 176.756 177.300 0.007 0.000 1.294 294 P CA -0.441 62.686 63.100 0.045 0.000 0.776 294 P CB 0.928 32.646 31.700 0.029 0.000 0.889 295 L N 3.266 124.484 121.223 -0.009 0.000 2.490 295 L HA 0.136 4.479 4.340 0.005 0.000 0.274 295 L C 1.502 178.337 176.870 -0.057 0.000 1.201 295 L CA 0.233 55.022 54.840 -0.086 0.000 0.869 295 L CB 0.006 41.974 42.059 -0.152 0.000 1.123 295 L HN 0.473 nan 8.230 nan 0.000 0.484 296 T N -1.726 112.787 114.554 -0.069 0.000 2.875 296 T HA 0.160 4.513 4.350 0.005 0.000 0.284 296 T C 0.854 175.521 174.700 -0.055 0.000 0.995 296 T CA -0.788 61.283 62.100 -0.049 0.000 1.060 296 T CB 1.924 70.765 68.868 -0.045 0.000 0.967 296 T HN 0.647 nan 8.240 nan 0.000 0.476 297 E N 1.673 121.849 120.200 -0.040 0.000 2.149 297 E HA -0.301 4.052 4.350 0.005 0.000 0.215 297 E C 1.768 178.339 176.600 -0.049 0.000 1.055 297 E CA 2.410 58.787 56.400 -0.039 0.000 0.870 297 E CB -0.216 29.467 29.700 -0.028 0.000 0.764 297 E HN 0.792 nan 8.360 nan 0.000 0.463 298 E N 0.235 120.406 120.200 -0.049 0.000 2.026 298 E HA -0.278 4.075 4.350 0.005 0.000 0.206 298 E C 2.180 178.737 176.600 -0.071 0.000 1.028 298 E CA 1.554 57.922 56.400 -0.053 0.000 0.845 298 E CB -1.172 28.499 29.700 -0.048 0.000 0.772 298 E HN 0.430 nan 8.360 nan 0.000 0.462 299 A N 1.862 124.630 122.820 -0.086 0.000 1.908 299 A HA -0.231 4.092 4.320 0.005 0.000 0.218 299 A C 2.109 179.610 177.584 -0.138 0.000 1.181 299 A CA 1.728 53.694 52.037 -0.117 0.000 0.627 299 A CB -0.511 18.407 19.000 -0.137 0.000 0.818 299 A HN 0.180 nan 8.150 nan 0.000 0.445 300 E N -0.235 119.890 120.200 -0.126 0.000 2.187 300 E HA -0.198 4.155 4.350 0.005 0.000 0.199 300 E C 1.816 178.358 176.600 -0.097 0.000 1.004 300 E CA 1.349 57.676 56.400 -0.121 0.000 0.813 300 E CB -0.248 29.403 29.700 -0.080 0.000 0.736 300 E HN 0.731 nan 8.360 nan 0.000 0.468 301 L N -0.182 120.992 121.223 -0.081 0.000 2.477 301 L HA 0.031 4.374 4.340 0.005 0.000 0.220 301 L C 2.422 179.247 176.870 -0.076 0.000 1.106 301 L CA 0.284 55.084 54.840 -0.067 0.000 0.851 301 L CB -0.176 41.852 42.059 -0.052 0.000 0.994 301 L HN 0.059 nan 8.230 nan 0.000 0.462 302 E N 1.225 121.371 120.200 -0.091 0.000 2.051 302 E HA -0.229 4.124 4.350 0.005 0.000 0.189 302 E C 2.223 178.756 176.600 -0.112 0.000 0.979 302 E CA 0.877 57.220 56.400 -0.096 0.000 0.803 302 E CB 0.046 29.686 29.700 -0.100 0.000 0.761 302 E HN 0.278 nan 8.360 nan 0.000 0.451 303 L N 1.479 122.618 121.223 -0.140 0.000 1.971 303 L HA -0.164 4.179 4.340 0.005 0.000 0.215 303 L C 2.444 179.248 176.870 -0.111 0.000 1.072 303 L CA 2.607 57.355 54.840 -0.154 0.000 0.758 303 L CB -1.012 40.914 42.059 -0.222 0.000 0.889 303 L HN 0.221 nan 8.230 nan 0.000 0.433 304 A N -0.938 121.826 122.820 -0.094 0.000 1.903 304 A HA -0.334 3.990 4.320 0.005 0.000 0.219 304 A C 2.270 179.812 177.584 -0.069 0.000 1.191 304 A CA 2.332 54.330 52.037 -0.065 0.000 0.638 304 A CB -0.893 18.075 19.000 -0.053 0.000 0.823 304 A HN 0.689 nan 8.150 nan 0.000 0.451 305 E N -0.627 119.527 120.200 -0.076 0.000 2.015 305 E HA -0.179 4.174 4.350 0.005 0.000 0.191 305 E C 1.977 178.516 176.600 -0.102 0.000 0.991 305 E CA 0.992 57.345 56.400 -0.078 0.000 0.802 305 E CB -0.179 29.477 29.700 -0.073 0.000 0.759 305 E HN 0.592 nan 8.360 nan 0.000 0.447 306 N N 0.756 119.387 118.700 -0.115 0.000 2.060 306 N HA -0.242 4.501 4.740 0.005 0.000 0.195 306 N C 1.843 177.254 175.510 -0.164 0.000 1.028 306 N CA 1.128 54.090 53.050 -0.147 0.000 0.861 306 N CB -0.413 37.989 38.487 -0.142 0.000 1.029 306 N HN 0.122 nan 8.380 nan 0.000 0.428 307 R N 0.973 121.400 120.500 -0.122 0.000 2.105 307 R HA -0.156 4.187 4.340 0.005 0.000 0.239 307 R C 1.877 178.110 176.300 -0.111 0.000 1.135 307 R CA 1.501 57.540 56.100 -0.102 0.000 0.967 307 R CB -0.059 30.207 30.300 -0.057 0.000 0.861 307 R HN 0.109 nan 8.270 nan 0.000 0.442 308 E N 0.355 120.494 120.200 -0.101 0.000 2.152 308 E HA -0.085 4.268 4.350 0.005 0.000 0.192 308 E C 1.716 178.240 176.600 -0.125 0.000 0.983 308 E CA 1.113 57.460 56.400 -0.087 0.000 0.818 308 E CB -0.060 29.603 29.700 -0.063 0.000 0.758 308 E HN 0.446 nan 8.360 nan 0.000 0.467 309 I N 0.153 120.615 120.570 -0.179 0.000 2.286 309 I HA -0.243 3.930 4.170 0.005 0.000 0.248 309 I C 1.925 177.775 176.117 -0.444 0.000 1.115 309 I CA 0.854 62.001 61.300 -0.254 0.000 1.392 309 I CB -0.235 37.600 38.000 -0.274 0.000 1.065 309 I HN 0.125 nan 8.210 nan 0.000 0.418 310 L N 0.432 121.364 121.223 -0.486 0.000 2.376 310 L HA -0.081 4.262 4.340 0.005 0.000 0.219 310 L C 2.287 179.013 176.870 -0.240 0.000 1.133 310 L CA 0.494 55.003 54.840 -0.550 0.000 0.816 310 L CB -0.590 41.239 42.059 -0.384 0.000 0.933 310 L HN 0.136 nan 8.230 nan 0.000 0.449 311 K N 0.864 121.175 120.400 -0.148 0.000 2.293 311 K HA -0.116 4.207 4.320 0.005 0.000 0.204 311 K C 0.206 176.805 176.600 -0.002 0.000 1.045 311 K CA 1.220 57.475 56.287 -0.053 0.000 0.933 311 K CB -0.120 32.359 32.500 -0.035 0.000 0.736 311 K HN 0.523 nan 8.250 nan 0.000 0.463 312 E N -0.995 119.214 120.200 0.014 0.000 2.433 312 E HA 0.293 4.646 4.350 0.005 0.000 0.278 312 E C -2.792 173.919 176.600 0.184 0.000 0.976 312 E CA -2.206 54.252 56.400 0.097 0.000 0.793 312 E CB 2.056 31.831 29.700 0.125 0.000 1.311 312 E HN -0.202 nan 8.360 nan 0.000 0.460 313 P HA -0.002 nan 4.420 nan 0.000 0.268 313 P C -0.630 176.762 177.300 0.152 0.000 1.205 313 P CA -0.225 62.985 63.100 0.183 0.000 0.771 313 P CB 0.495 32.269 31.700 0.124 0.000 0.858 314 V N 4.823 124.708 119.914 -0.048 0.000 2.617 314 V HA -0.088 4.035 4.120 0.005 0.000 0.304 314 V C 0.635 176.691 176.094 -0.063 0.000 1.040 314 V CA 0.473 62.597 62.300 -0.294 0.000 1.149 314 V CB -0.662 30.747 31.823 -0.691 0.000 0.914 314 V HN 0.531 nan 8.190 nan 0.000 0.487 315 H N 4.491 123.505 119.070 -0.092 0.000 2.745 315 H HA 0.362 4.921 4.556 0.005 0.000 0.373 315 H C 1.336 176.583 175.328 -0.135 0.000 1.226 315 H CA 0.041 56.043 56.048 -0.075 0.000 1.435 315 H CB 0.483 30.240 29.762 -0.008 0.000 1.461 315 H HN 1.041 nan 8.280 nan 0.000 0.616 316 G N 0.710 109.484 108.800 -0.042 0.000 2.143 316 G HA2 -0.272 3.691 3.960 0.005 0.000 0.248 316 G HA3 -0.272 3.691 3.960 0.005 0.000 0.248 316 G C -0.107 174.513 174.900 -0.467 0.000 0.991 316 G CA 0.201 45.229 45.100 -0.119 0.000 0.689 316 G HN 0.464 nan 8.290 nan 0.000 0.522 317 V N 1.312 120.810 119.914 -0.694 0.000 2.334 317 V HA 0.603 4.726 4.120 0.005 0.000 0.267 317 V C -0.160 175.539 176.094 -0.658 0.000 1.040 317 V CA -0.600 61.418 62.300 -0.470 0.000 0.866 317 V CB 0.219 31.920 31.823 -0.203 0.000 1.019 317 V HN 0.273 nan 8.190 nan 0.000 0.468 318 Y N 3.155 123.510 120.300 0.092 0.000 2.509 318 Y HA 0.470 5.023 4.550 0.005 0.000 0.341 318 Y C -0.241 175.742 175.900 0.138 0.000 1.038 318 Y CA -1.436 56.741 58.100 0.129 0.000 1.089 318 Y CB 1.383 39.901 38.460 0.096 0.000 1.241 318 Y HN 0.610 nan 8.280 nan 0.000 0.468 319 Y N 2.378 122.820 120.300 0.236 0.000 2.393 319 Y HA 0.281 4.834 4.550 0.005 0.000 0.338 319 Y C -0.507 175.437 175.900 0.074 0.000 1.029 319 Y CA -0.661 57.498 58.100 0.098 0.000 1.239 319 Y CB 0.507 39.074 38.460 0.178 0.000 1.170 319 Y HN 0.601 nan 8.280 nan 0.000 0.515 320 D N 9.545 129.609 120.400 -0.560 0.000 2.412 320 D HA 0.259 4.902 4.640 0.005 0.000 0.224 320 D C -1.852 173.938 176.300 -0.850 0.000 1.093 320 D CA -2.771 50.942 54.000 -0.479 0.000 0.850 320 D CB 1.496 42.149 40.800 -0.245 0.000 1.046 320 D HN 0.376 nan 8.370 nan 0.000 0.507 321 P HA -0.192 nan 4.420 nan 0.000 0.222 321 P C 0.976 178.149 177.300 -0.213 0.000 1.142 321 P CA 0.808 63.691 63.100 -0.361 0.000 0.788 321 P CB 0.122 31.891 31.700 0.115 0.000 0.767 322 S N -2.749 112.827 115.700 -0.207 0.000 2.562 322 S HA 0.089 4.562 4.470 0.005 0.000 0.221 322 S C 0.780 175.292 174.600 -0.147 0.000 0.975 322 S CA 0.080 58.203 58.200 -0.130 0.000 0.918 322 S CB -0.374 62.767 63.200 -0.099 0.000 0.772 322 S HN -0.008 nan 8.310 nan 0.000 0.531 323 K N 1.198 121.463 120.400 -0.226 0.000 2.340 323 K HA 0.502 4.825 4.320 0.005 0.000 0.244 323 K C -1.438 175.031 176.600 -0.218 0.000 0.973 323 K CA -0.718 55.450 56.287 -0.199 0.000 0.828 323 K CB 1.382 33.761 32.500 -0.202 0.000 1.226 323 K HN 0.123 nan 8.250 nan 0.000 0.437 324 D N 1.006 121.303 120.400 -0.172 0.000 2.399 324 D HA 0.125 4.768 4.640 0.005 0.000 0.241 324 D C -0.450 175.699 176.300 -0.251 0.000 1.133 324 D CA 0.137 54.033 54.000 -0.174 0.000 0.890 324 D CB 0.484 41.198 40.800 -0.142 0.000 1.201 324 D HN 0.139 nan 8.370 nan 0.000 0.432 325 L N 2.729 123.790 121.223 -0.271 0.000 2.276 325 L HA 0.403 4.746 4.340 0.005 0.000 0.286 325 L C -0.221 176.396 176.870 -0.422 0.000 1.061 325 L CA -0.457 54.154 54.840 -0.381 0.000 0.807 325 L CB 0.520 42.341 42.059 -0.397 0.000 1.177 325 L HN 0.260 nan 8.230 nan 0.000 0.429 326 I N 2.706 122.927 120.570 -0.582 0.000 2.707 326 I HA 0.707 4.880 4.170 0.005 0.000 0.309 326 I C -0.007 175.723 176.117 -0.645 0.000 1.001 326 I CA -0.674 60.250 61.300 -0.628 0.000 1.129 326 I CB 2.000 39.515 38.000 -0.809 0.000 1.308 326 I HN 0.609 nan 8.210 nan 0.000 0.466 327 A N 4.062 126.568 122.820 -0.523 0.000 2.466 327 A HA 0.544 4.867 4.320 0.005 0.000 0.284 327 A C -1.035 176.412 177.584 -0.229 0.000 1.049 327 A CA -0.625 51.137 52.037 -0.459 0.000 0.760 327 A CB 0.883 19.336 19.000 -0.912 0.000 1.274 327 A HN 0.737 nan 8.150 nan 0.000 0.412 328 E N 2.016 122.214 120.200 -0.003 0.000 2.191 328 E HA 0.674 5.027 4.350 0.005 0.000 0.274 328 E C -0.895 175.783 176.600 0.129 0.000 0.948 328 E CA -0.574 55.878 56.400 0.087 0.000 0.802 328 E CB 2.338 32.138 29.700 0.166 0.000 1.137 328 E HN 0.619 nan 8.360 nan 0.000 0.397 329 I N 1.661 122.317 120.570 0.145 0.000 2.693 329 I HA 0.276 4.449 4.170 0.005 0.000 0.303 329 I C -0.588 175.671 176.117 0.237 0.000 1.025 329 I CA -0.881 60.544 61.300 0.207 0.000 1.086 329 I CB 1.883 39.982 38.000 0.165 0.000 1.268 329 I HN 0.391 nan 8.210 nan 0.000 0.440 330 Q N 3.356 123.340 119.800 0.308 0.000 2.359 330 Q HA 0.388 4.731 4.340 0.005 0.000 0.274 330 Q C -1.055 175.141 176.000 0.326 0.000 1.074 330 Q CA -0.874 55.088 55.803 0.266 0.000 0.810 330 Q CB 2.821 31.653 28.738 0.157 0.000 1.342 330 Q HN 0.344 nan 8.270 nan 0.000 0.427 331 K N 1.554 122.029 120.400 0.125 0.000 2.227 331 K HA 0.181 4.504 4.320 0.005 0.000 0.280 331 K C -0.174 176.239 176.600 -0.312 0.000 1.041 331 K CA -0.172 55.869 56.287 -0.411 0.000 0.905 331 K CB 0.750 32.956 32.500 -0.490 0.000 1.068 331 K HN 0.533 nan 8.250 nan 0.000 0.470 332 Q N 2.381 121.937 119.800 -0.407 0.000 2.219 332 Q HA 0.162 4.505 4.340 0.005 0.000 0.209 332 Q C 0.405 176.246 176.000 -0.264 0.000 0.854 332 Q CA 0.330 55.991 55.803 -0.237 0.000 0.960 332 Q CB 0.994 29.641 28.738 -0.151 0.000 1.116 332 Q HN 1.019 nan 8.270 nan 0.000 0.500 333 G N 1.574 110.143 108.800 -0.385 0.000 2.880 333 G HA2 -0.281 3.682 3.960 0.005 0.000 0.617 333 G HA3 -0.281 3.682 3.960 0.005 0.000 0.617 333 G C -0.059 174.692 174.900 -0.248 0.000 1.493 333 G CA 0.055 44.982 45.100 -0.289 0.000 0.916 333 G HN 0.159 nan 8.290 nan 0.000 0.553 334 Q N -2.046 117.652 119.800 -0.170 0.000 2.324 334 Q HA -0.176 4.167 4.340 0.005 0.000 0.200 334 Q C 2.383 178.324 176.000 -0.098 0.000 0.645 334 Q CA 3.594 59.329 55.803 -0.113 0.000 1.377 334 Q CB -1.819 26.862 28.738 -0.096 0.000 1.486 334 Q HN 2.934 nan 8.270 nan 0.000 0.796 335 G N -1.321 107.384 108.800 -0.158 0.000 2.184 335 G HA2 -0.234 3.729 3.960 0.005 0.000 0.206 335 G HA3 -0.234 3.729 3.960 0.005 0.000 0.206 335 G C -0.136 174.734 174.900 -0.051 0.000 0.995 335 G CA 0.137 45.214 45.100 -0.037 0.000 0.651 335 G HN 0.370 nan 8.290 nan 0.000 0.511 336 Q N -0.540 119.120 119.800 -0.234 0.000 2.222 336 Q HA 0.677 5.020 4.340 0.005 0.000 0.252 336 Q C -0.817 174.965 176.000 -0.364 0.000 0.926 336 Q CA -0.475 55.252 55.803 -0.127 0.000 0.899 336 Q CB 1.510 30.202 28.738 -0.078 0.000 1.250 336 Q HN 0.412 nan 8.270 nan 0.000 0.441 337 W N 0.407 121.776 121.300 0.116 0.000 3.032 337 W HA 0.439 5.102 4.660 0.005 0.000 0.335 337 W C -0.505 176.088 176.519 0.123 0.000 1.154 337 W CA -0.601 56.824 57.345 0.134 0.000 1.204 337 W CB 1.947 31.523 29.460 0.194 0.000 1.416 337 W HN 0.655 nan 8.180 nan 0.000 0.521 338 T N -0.366 114.378 114.554 0.317 0.000 2.912 338 T HA 0.853 5.206 4.350 0.005 0.000 0.288 338 T C -1.194 173.596 174.700 0.150 0.000 1.030 338 T CA -0.679 61.479 62.100 0.097 0.000 1.020 338 T CB 1.837 70.671 68.868 -0.056 0.000 1.056 338 T HN 0.611 nan 8.240 nan 0.000 0.480 339 Y N -0.437 119.819 120.300 -0.073 0.000 2.592 339 Y HA 0.761 5.314 4.550 0.005 0.000 0.334 339 Y C -1.700 174.136 175.900 -0.107 0.000 1.136 339 Y CA -1.356 56.704 58.100 -0.066 0.000 1.042 339 Y CB 1.398 39.855 38.460 -0.005 0.000 1.325 339 Y HN 0.669 nan 8.280 nan 0.000 0.457 340 Q N 2.786 122.710 119.800 0.207 0.000 2.379 340 Q HA 0.703 5.046 4.340 0.005 0.000 0.278 340 Q C -1.570 174.564 176.000 0.224 0.000 1.068 340 Q CA -0.683 55.227 55.803 0.179 0.000 0.816 340 Q CB 3.406 32.237 28.738 0.156 0.000 1.387 340 Q HN 0.751 nan 8.270 nan 0.000 0.413 341 I N 2.727 123.416 120.570 0.199 0.000 2.439 341 I HA 0.549 4.722 4.170 0.005 0.000 0.283 341 I C -1.269 174.880 176.117 0.053 0.000 1.023 341 I CA -1.012 60.295 61.300 0.012 0.000 1.100 341 I CB 0.616 38.630 38.000 0.023 0.000 1.238 341 I HN 0.663 nan 8.210 nan 0.000 0.445 342 Y N 3.096 123.353 120.300 -0.073 0.000 2.625 342 Y HA 0.511 5.064 4.550 0.005 0.000 0.338 342 Y C -0.178 175.645 175.900 -0.127 0.000 1.123 342 Y CA -0.960 57.098 58.100 -0.070 0.000 1.046 342 Y CB 1.330 39.787 38.460 -0.004 0.000 1.299 342 Y HN 0.399 nan 8.280 nan 0.000 0.464 343 Q N -0.106 119.678 119.800 -0.027 0.000 2.246 343 Q HA 0.244 4.587 4.340 0.005 0.000 0.222 343 Q C -0.795 175.246 176.000 0.070 0.000 0.851 343 Q CA 0.207 55.935 55.803 -0.124 0.000 0.945 343 Q CB 1.120 29.748 28.738 -0.183 0.000 1.122 343 Q HN 0.674 nan 8.270 nan 0.000 0.508 344 E N 0.380 120.754 120.200 0.291 0.000 2.321 344 E HA 0.308 4.661 4.350 0.005 0.000 0.278 344 E C -2.807 173.815 176.600 0.036 0.000 0.902 344 E CA -2.485 54.003 56.400 0.148 0.000 0.758 344 E CB 1.757 31.470 29.700 0.020 0.000 1.213 344 E HN -0.259 nan 8.360 nan 0.000 0.426 345 P HA 0.006 nan 4.420 nan 0.000 0.261 345 P C -0.254 176.772 177.300 -0.457 0.000 1.173 345 P CA 0.951 63.670 63.100 -0.635 0.000 0.760 345 P CB -0.039 31.179 31.700 -0.804 0.000 0.783 346 F N -0.343 119.418 119.950 -0.315 0.000 2.825 346 F HA -0.294 4.235 4.527 0.005 0.000 0.358 346 F C 0.656 176.355 175.800 -0.168 0.000 0.639 346 F CA 0.454 58.335 58.000 -0.199 0.000 1.153 346 F CB -1.274 37.617 39.000 -0.182 0.000 1.610 346 F HN 0.382 nan 8.300 nan 0.000 0.305 347 K N 1.491 121.906 120.400 0.025 0.000 2.724 347 K HA 0.262 4.585 4.320 0.005 0.000 0.198 347 K C -0.429 176.239 176.600 0.113 0.000 1.099 347 K CA -0.431 55.876 56.287 0.033 0.000 1.025 347 K CB 0.421 32.927 32.500 0.010 0.000 1.509 347 K HN 0.097 nan 8.250 nan 0.000 0.564 348 N N 1.110 119.891 118.700 0.135 0.000 2.479 348 N HA 0.072 4.815 4.740 0.005 0.000 0.257 348 N C 0.749 176.353 175.510 0.158 0.000 1.232 348 N CA -0.024 53.154 53.050 0.213 0.000 0.920 348 N CB 0.778 39.389 38.487 0.206 0.000 1.105 348 N HN 0.253 nan 8.380 nan 0.000 0.444 349 L N -0.400 120.936 121.223 0.188 0.000 2.638 349 L HA 0.330 4.673 4.340 0.005 0.000 0.232 349 L C 0.591 177.637 176.870 0.293 0.000 1.099 349 L CA 0.214 55.197 54.840 0.237 0.000 0.883 349 L CB 0.093 42.321 42.059 0.282 0.000 1.136 349 L HN 0.546 nan 8.230 nan 0.000 0.492 350 K N 0.061 120.612 120.400 0.252 0.000 2.625 350 K HA 0.432 4.755 4.320 0.005 0.000 0.284 350 K C -1.521 175.163 176.600 0.141 0.000 0.984 350 K CA -0.381 56.041 56.287 0.224 0.000 0.865 350 K CB 2.083 34.777 32.500 0.323 0.000 1.468 350 K HN -0.081 nan 8.250 nan 0.000 0.407 351 T N -0.753 113.807 114.554 0.009 0.000 3.012 351 T HA 0.765 5.118 4.350 0.005 0.000 0.330 351 T C -0.326 174.078 174.700 -0.493 0.000 1.321 351 T CA -0.244 61.710 62.100 -0.243 0.000 1.067 351 T CB 1.736 70.545 68.868 -0.098 0.000 1.235 351 T HN 0.789 nan 8.240 nan 0.000 0.479 352 G N 1.232 109.322 108.800 -1.182 0.000 2.772 352 G HA2 0.855 4.818 3.960 0.005 0.000 0.284 352 G HA3 0.855 4.818 3.960 0.005 0.000 0.284 352 G C -1.842 172.672 174.900 -0.643 0.000 1.217 352 G CA -0.828 43.758 45.100 -0.856 0.000 0.831 352 G HN 1.100 nan 8.290 nan 0.000 0.523 353 K N -1.976 118.347 120.400 -0.128 0.000 2.607 353 K HA 0.636 4.959 4.320 0.005 0.000 0.287 353 K C -2.358 174.457 176.600 0.359 0.000 0.996 353 K CA -1.035 55.343 56.287 0.152 0.000 0.876 353 K CB 2.271 34.813 32.500 0.070 0.000 1.496 353 K HN 0.624 nan 8.250 nan 0.000 0.415 354 Y N 0.491 120.957 120.300 0.276 0.000 2.386 354 Y HA 0.647 5.200 4.550 0.005 0.000 0.334 354 Y C -1.676 174.405 175.900 0.301 0.000 1.002 354 Y CA -0.307 57.938 58.100 0.242 0.000 1.068 354 Y CB 2.297 40.863 38.460 0.177 0.000 1.203 354 Y HN 0.981 nan 8.280 nan 0.000 0.443 355 A N 6.350 128.996 122.820 -0.289 0.000 2.380 355 A HA 0.744 5.067 4.320 0.005 0.000 0.315 355 A C -0.619 176.830 177.584 -0.225 0.000 1.101 355 A CA -1.083 50.878 52.037 -0.126 0.000 0.771 355 A CB 1.128 20.075 19.000 -0.087 0.000 1.287 355 A HN 0.939 nan 8.150 nan 0.000 0.436 363 N N -1.117 117.561 118.700 -0.036 0.000 3.046 363 N HA 0.425 5.168 4.740 0.005 0.000 0.243 363 N C -0.270 175.252 175.510 0.021 0.000 1.452 363 N CA -0.680 52.354 53.050 -0.027 0.000 0.882 363 N CB 0.332 38.764 38.487 -0.092 0.000 1.425 363 N HN 0.330 nan 8.380 nan 0.000 0.517 364 D N 0.005 120.463 120.400 0.096 0.000 2.127 364 D HA -0.161 4.482 4.640 0.005 0.000 0.190 364 D C 1.718 178.100 176.300 0.136 0.000 1.000 364 D CA 1.866 56.023 54.000 0.263 0.000 0.839 364 D CB -0.455 40.511 40.800 0.276 0.000 0.955 364 D HN 0.347 nan 8.370 nan 0.000 0.446 365 V N 1.066 121.000 119.914 0.033 0.000 2.220 365 V HA -0.315 3.808 4.120 0.005 0.000 0.250 365 V C 2.480 178.443 176.094 -0.219 0.000 1.056 365 V CA 2.139 64.443 62.300 0.006 0.000 1.016 365 V CB -0.597 31.257 31.823 0.051 0.000 0.639 365 V HN 0.241 nan 8.190 nan 0.000 0.446 366 K N -0.536 119.492 120.400 -0.620 0.000 2.052 366 K HA -0.339 3.984 4.320 0.005 0.000 0.215 366 K C 2.286 178.668 176.600 -0.364 0.000 1.053 366 K CA 2.505 58.221 56.287 -0.950 0.000 0.934 366 K CB -0.261 31.713 32.500 -0.876 0.000 0.717 366 K HN 0.593 nan 8.250 nan 0.000 0.450 367 Q N 0.498 120.190 119.800 -0.180 0.000 1.985 367 Q HA -0.204 4.139 4.340 0.005 0.000 0.207 367 Q C 2.333 178.080 176.000 -0.421 0.000 0.996 367 Q CA 1.913 57.664 55.803 -0.087 0.000 0.851 367 Q CB -0.276 28.603 28.738 0.236 0.000 0.921 367 Q HN 0.391 nan 8.270 nan 0.000 0.418 368 L N 0.655 121.567 121.223 -0.517 0.000 1.997 368 L HA -0.283 4.060 4.340 0.005 0.000 0.216 368 L C 2.837 179.573 176.870 -0.224 0.000 1.074 368 L CA 2.139 56.637 54.840 -0.571 0.000 0.763 368 L CB -0.824 41.051 42.059 -0.307 0.000 0.890 368 L HN 0.539 nan 8.230 nan 0.000 0.434 369 T N -3.413 111.177 114.554 0.060 0.000 2.759 369 T HA -0.266 4.087 4.350 0.005 0.000 0.269 369 T C 1.569 176.249 174.700 -0.033 0.000 1.042 369 T CA 1.688 63.945 62.100 0.262 0.000 1.140 369 T CB -0.354 68.698 68.868 0.307 0.000 0.864 369 T HN 0.419 nan 8.240 nan 0.000 0.455 370 E N 1.117 121.182 120.200 -0.226 0.000 2.058 370 E HA -0.021 4.332 4.350 0.005 0.000 0.194 370 E C 2.664 178.866 176.600 -0.663 0.000 0.997 370 E CA 1.191 57.362 56.400 -0.383 0.000 0.801 370 E CB -0.460 29.031 29.700 -0.350 0.000 0.746 370 E HN 0.704 nan 8.360 nan 0.000 0.450 371 A N 0.591 122.856 122.820 -0.925 0.000 1.883 371 A HA -0.180 4.143 4.320 0.005 0.000 0.217 371 A C 2.483 179.796 177.584 -0.453 0.000 1.186 371 A CA 1.436 52.931 52.037 -0.903 0.000 0.624 371 A CB -0.862 17.647 19.000 -0.818 0.000 0.822 371 A HN 0.149 nan 8.150 nan 0.000 0.444 372 V N 0.075 119.791 119.914 -0.331 0.000 2.252 372 V HA -0.388 3.735 4.120 0.005 0.000 0.249 372 V C 2.729 178.738 176.094 -0.143 0.000 1.056 372 V CA 2.535 64.635 62.300 -0.334 0.000 1.022 372 V CB -1.022 30.508 31.823 -0.489 0.000 0.641 372 V HN 0.689 nan 8.190 nan 0.000 0.445 373 Q N -0.360 119.358 119.800 -0.136 0.000 2.061 373 Q HA -0.303 4.040 4.340 0.005 0.000 0.204 373 Q C 2.360 178.305 176.000 -0.091 0.000 0.984 373 Q CA 2.180 57.957 55.803 -0.043 0.000 0.846 373 Q CB -0.331 28.197 28.738 -0.350 0.000 0.902 373 Q HN 0.603 nan 8.270 nan 0.000 0.421 374 K N 0.921 121.126 120.400 -0.325 0.000 2.020 374 K HA -0.194 4.129 4.320 0.005 0.000 0.212 374 K C 1.972 178.395 176.600 -0.295 0.000 1.050 374 K CA 1.455 57.523 56.287 -0.365 0.000 0.929 374 K CB -0.151 32.123 32.500 -0.377 0.000 0.714 374 K HN 0.150 nan 8.250 nan 0.000 0.443 375 I N 0.683 121.088 120.570 -0.275 0.000 2.179 375 I HA -0.285 3.888 4.170 0.005 0.000 0.242 375 I C 2.209 178.247 176.117 -0.131 0.000 1.088 375 I CA 1.566 62.684 61.300 -0.303 0.000 1.357 375 I CB -0.510 37.298 38.000 -0.319 0.000 1.051 375 I HN 0.313 nan 8.210 nan 0.000 0.409 376 T N 0.095 114.698 114.554 0.082 0.000 2.622 376 T HA -0.215 4.138 4.350 0.005 0.000 0.266 376 T C 1.888 176.443 174.700 -0.241 0.000 1.047 376 T CA 2.253 64.314 62.100 -0.065 0.000 1.159 376 T CB -0.615 68.163 68.868 -0.149 0.000 0.863 376 T HN 0.358 nan 8.240 nan 0.000 0.422 377 T N 2.263 116.751 114.554 -0.110 0.000 2.721 377 T HA -0.179 4.174 4.350 0.005 0.000 0.268 377 T C 1.911 176.589 174.700 -0.036 0.000 1.038 377 T CA 1.536 63.656 62.100 0.034 0.000 1.145 377 T CB -0.369 68.596 68.868 0.161 0.000 0.858 377 T HN 0.577 nan 8.240 nan 0.000 0.459 378 E N 0.989 121.099 120.200 -0.150 0.000 2.015 378 E HA -0.081 4.272 4.350 0.005 0.000 0.191 378 E C 2.691 179.250 176.600 -0.069 0.000 0.991 378 E CA 1.329 57.635 56.400 -0.156 0.000 0.802 378 E CB -0.278 29.008 29.700 -0.690 0.000 0.759 378 E HN 0.451 nan 8.360 nan 0.000 0.447 379 S N 1.754 117.419 115.700 -0.058 0.000 2.393 379 S HA -0.258 4.215 4.470 0.005 0.000 0.234 379 S C 2.121 176.695 174.600 -0.044 0.000 1.064 379 S CA 1.442 59.729 58.200 0.144 0.000 1.088 379 S CB -0.588 62.629 63.200 0.028 0.000 0.939 379 S HN 0.201 nan 8.310 nan 0.000 0.448 380 I N 1.120 121.514 120.570 -0.293 0.000 2.127 380 I HA -0.180 3.993 4.170 0.005 0.000 0.241 380 I C 2.323 178.138 176.117 -0.504 0.000 1.075 380 I CA 1.251 62.243 61.300 -0.512 0.000 1.334 380 I CB -0.573 36.991 38.000 -0.727 0.000 1.040 380 I HN 0.172 nan 8.210 nan 0.000 0.405 381 V N 0.940 120.634 119.914 -0.367 0.000 2.490 381 V HA -0.270 3.853 4.120 0.005 0.000 0.250 381 V C 2.150 178.105 176.094 -0.232 0.000 1.061 381 V CA 1.787 63.923 62.300 -0.272 0.000 1.064 381 V CB -0.368 31.434 31.823 -0.036 0.000 0.670 381 V HN 0.354 nan 8.190 nan 0.000 0.461 382 I N -1.988 118.371 120.570 -0.352 0.000 2.429 382 I HA -0.082 4.091 4.170 0.005 0.000 0.247 382 I C 1.803 177.509 176.117 -0.685 0.000 1.099 382 I CA 1.222 62.136 61.300 -0.644 0.000 1.422 382 I CB -0.077 37.133 38.000 -1.316 0.000 1.112 382 I HN 0.387 nan 8.210 nan 0.000 0.430 383 W N 0.586 121.626 121.300 -0.432 0.000 2.862 383 W HA 0.373 5.036 4.660 0.005 0.000 0.376 383 W C 1.131 177.163 176.519 -0.811 0.000 1.028 383 W CA 0.247 57.232 57.345 -0.600 0.000 1.757 383 W CB -0.150 28.953 29.460 -0.595 0.000 1.128 383 W HN 0.255 nan 8.180 nan 0.000 0.566 384 G N 2.794 110.998 108.800 -0.994 0.000 2.341 384 G HA2 -0.332 3.631 3.960 0.005 0.000 0.292 384 G HA3 -0.332 3.631 3.960 0.005 0.000 0.292 384 G C -0.018 174.855 174.900 -0.045 0.000 1.021 384 G CA 1.223 45.972 45.100 -0.585 0.000 0.905 384 G HN 0.283 nan 8.290 nan 0.000 0.508 385 K N -0.503 119.833 120.400 -0.107 0.000 2.562 385 K HA 0.576 4.899 4.320 0.005 0.000 0.267 385 K C 0.319 176.841 176.600 -0.130 0.000 0.938 385 K CA -0.221 56.075 56.287 0.015 0.000 0.840 385 K CB 1.166 33.727 32.500 0.102 0.000 1.390 385 K HN 0.306 nan 8.250 nan 0.000 0.428 386 T N 0.897 115.385 114.554 -0.110 0.000 2.909 386 T HA 0.540 4.893 4.350 0.005 0.000 0.289 386 T C -2.150 172.484 174.700 -0.109 0.000 1.005 386 T CA -1.246 60.759 62.100 -0.158 0.000 1.084 386 T CB 1.203 70.009 68.868 -0.103 0.000 0.975 386 T HN 0.365 nan 8.240 nan 0.000 0.509 387 P HA 0.453 nan 4.420 nan 0.000 0.287 387 P C -1.240 175.970 177.300 -0.150 0.000 1.296 387 P CA -0.990 61.962 63.100 -0.248 0.000 0.811 387 P CB 1.070 32.492 31.700 -0.463 0.000 1.211 388 K N 0.443 120.714 120.400 -0.216 0.000 2.389 388 K HA 0.407 4.730 4.320 0.005 0.000 0.261 388 K C -0.479 176.044 176.600 -0.128 0.000 1.014 388 K CA -0.401 55.829 56.287 -0.095 0.000 0.920 388 K CB 0.364 32.793 32.500 -0.119 0.000 1.149 388 K HN 0.273 nan 8.250 nan 0.000 0.444 389 F N 1.796 121.675 119.950 -0.119 0.000 2.406 389 F HA 0.214 4.744 4.527 0.005 0.000 0.327 389 F C 0.784 176.485 175.800 -0.165 0.000 1.153 389 F CA -0.117 57.806 58.000 -0.130 0.000 1.218 389 F CB 0.697 39.630 39.000 -0.113 0.000 1.215 389 F HN 0.134 nan 8.300 nan 0.000 0.570 390 K N 3.147 123.567 120.400 0.033 0.000 2.559 390 K HA 0.433 4.756 4.320 0.005 0.000 0.249 390 K C -1.369 175.181 176.600 -0.084 0.000 0.958 390 K CA -0.378 55.874 56.287 -0.059 0.000 0.901 390 K CB 1.173 33.671 32.500 -0.005 0.000 1.124 390 K HN 0.435 nan 8.250 nan 0.000 0.437 391 L N 4.978 126.037 121.223 -0.273 0.000 2.276 391 L HA 0.343 4.686 4.340 0.005 0.000 0.286 391 L C -1.855 174.944 176.870 -0.119 0.000 1.061 391 L CA -1.910 52.742 54.840 -0.313 0.000 0.807 391 L CB 0.846 42.464 42.059 -0.736 0.000 1.177 391 L HN 0.349 nan 8.230 nan 0.000 0.429 392 P HA 0.300 nan 4.420 nan 0.000 0.225 392 P C -0.589 176.782 177.300 0.119 0.000 1.830 392 P CA 0.235 63.388 63.100 0.088 0.000 1.051 392 P CB 0.827 32.616 31.700 0.147 0.000 1.929 393 I N -0.172 120.474 120.570 0.127 0.000 3.176 393 I HA 0.262 4.435 4.170 0.005 0.000 0.311 393 I C -1.544 174.663 176.117 0.150 0.000 1.373 393 I CA -1.197 60.195 61.300 0.152 0.000 0.938 393 I CB 2.824 40.923 38.000 0.165 0.000 1.322 393 I HN -0.104 nan 8.210 nan 0.000 0.499 394 Q N 2.700 122.555 119.800 0.093 0.000 2.256 394 Q HA 0.224 4.567 4.340 0.005 0.000 0.254 394 Q C 0.663 176.557 176.000 -0.177 0.000 0.916 394 Q CA -0.097 55.698 55.803 -0.013 0.000 0.932 394 Q CB 1.848 30.604 28.738 0.029 0.000 1.207 394 Q HN 0.504 nan 8.270 nan 0.000 0.426 395 K N 2.520 122.582 120.400 -0.564 0.000 2.015 395 K HA -0.332 3.991 4.320 0.005 0.000 0.220 395 K C 1.040 177.426 176.600 -0.358 0.000 1.055 395 K CA 2.460 58.170 56.287 -0.960 0.000 0.951 395 K CB 0.157 32.073 32.500 -0.974 0.000 0.725 395 K HN 0.657 nan 8.250 nan 0.000 0.449 396 E N -0.388 119.733 120.200 -0.131 0.000 2.147 396 E HA -0.200 4.153 4.350 0.005 0.000 0.199 396 E C 1.952 178.578 176.600 0.044 0.000 1.005 396 E CA 2.190 58.619 56.400 0.048 0.000 0.810 396 E CB -0.248 29.538 29.700 0.143 0.000 0.736 396 E HN 0.416 nan 8.360 nan 0.000 0.460 397 T N 0.098 114.703 114.554 0.085 0.000 2.701 397 T HA -0.173 4.180 4.350 0.005 0.000 0.263 397 T C 1.276 176.124 174.700 0.248 0.000 1.040 397 T CA 1.068 63.297 62.100 0.214 0.000 1.147 397 T CB -0.486 68.534 68.868 0.254 0.000 0.865 397 T HN 0.406 nan 8.240 nan 0.000 0.426 398 W N 2.410 123.687 121.300 -0.039 0.000 2.315 398 W HA -0.216 4.446 4.660 0.004 0.000 0.323 398 W C 2.008 178.478 176.519 -0.082 0.000 1.233 398 W CA 1.515 58.817 57.345 -0.072 0.000 1.267 398 W CB -0.229 29.102 29.460 -0.215 0.000 1.160 398 W HN 0.217 nan 8.180 nan 0.000 0.474 399 E N -0.162 119.911 120.200 -0.210 0.000 2.147 399 E HA -0.226 4.127 4.350 0.005 0.000 0.199 399 E C 1.957 178.275 176.600 -0.470 0.000 1.005 399 E CA 2.428 58.486 56.400 -0.570 0.000 0.810 399 E CB -0.953 27.952 29.700 -1.326 0.000 0.736 399 E HN 0.317 nan 8.360 nan 0.000 0.460 400 T N -0.747 113.624 114.554 -0.305 0.000 2.737 400 T HA -0.133 4.220 4.350 0.005 0.000 0.265 400 T C 1.410 175.799 174.700 -0.518 0.000 1.038 400 T CA 1.420 63.284 62.100 -0.395 0.000 1.144 400 T CB -0.259 68.305 68.868 -0.507 0.000 0.866 400 T HN 0.340 nan 8.240 nan 0.000 0.434 401 W N 0.539 121.776 121.300 -0.104 0.000 2.993 401 W HA 0.266 4.928 4.660 0.004 0.000 0.290 401 W C 2.057 178.436 176.519 -0.232 0.000 1.203 401 W CA -1.127 56.148 57.345 -0.117 0.000 1.582 401 W CB -0.296 29.215 29.460 0.084 0.000 1.033 401 W HN 0.321 nan 8.180 nan 0.000 0.594 402 W N 1.989 123.021 121.300 -0.448 0.000 2.305 402 W HA -0.266 4.396 4.660 0.004 0.000 0.308 402 W C 1.524 177.864 176.519 -0.299 0.000 1.226 402 W CA 2.472 59.397 57.345 -0.700 0.000 1.253 402 W CB -1.961 26.436 29.460 -1.770 0.000 1.146 402 W HN -0.025 nan 8.180 nan 0.000 0.507 403 T N -1.034 112.618 114.554 -1.503 0.000 2.977 403 T HA -0.173 4.180 4.350 0.005 0.000 0.271 403 T C 1.430 175.828 174.700 -0.504 0.000 1.105 403 T CA 1.496 62.852 62.100 -1.239 0.000 1.116 403 T CB -0.425 67.769 68.868 -1.124 0.000 0.878 403 T HN 0.130 nan 8.240 nan 0.000 0.509 404 E N 0.551 120.492 120.200 -0.432 0.000 2.274 404 E HA -0.001 4.352 4.350 0.005 0.000 0.194 404 E C 0.647 176.858 176.600 -0.647 0.000 0.996 404 E CA 0.891 56.981 56.400 -0.518 0.000 0.840 404 E CB -0.025 29.279 29.700 -0.660 0.000 0.772 404 E HN 0.840 nan 8.360 nan 0.000 0.491 405 Y N -2.595 117.709 120.300 0.006 0.000 2.476 405 Y HA 0.142 4.695 4.550 0.004 0.000 0.261 405 Y C 0.813 176.768 175.900 0.092 0.000 1.077 405 Y CA -0.998 57.126 58.100 0.041 0.000 1.240 405 Y CB 0.039 38.525 38.460 0.044 0.000 1.317 405 Y HN -0.001 nan 8.280 nan 0.000 0.540 406 W N 5.241 126.557 121.300 0.027 0.000 2.223 406 W HA 0.127 4.789 4.660 0.005 0.000 0.334 406 W C 0.312 176.828 176.519 -0.006 0.000 1.334 406 W CA 0.894 58.272 57.345 0.056 0.000 1.246 406 W CB 0.878 30.338 29.460 0.001 0.000 1.184 406 W HN 0.437 nan 8.180 nan 0.000 0.563 407 Q N 3.278 122.862 119.800 -0.360 0.000 2.040 407 Q HA 0.344 4.687 4.340 0.005 0.000 0.212 407 Q C 0.265 175.883 176.000 -0.636 0.000 0.766 407 Q CA -0.372 55.228 55.803 -0.338 0.000 0.967 407 Q CB 0.177 28.747 28.738 -0.280 0.000 1.202 407 Q HN 0.281 nan 8.270 nan 0.000 0.446 408 A N 1.417 123.667 122.820 -0.950 0.000 2.346 408 A HA 0.333 4.656 4.320 0.005 0.000 0.255 408 A C 1.137 178.390 177.584 -0.551 0.000 1.113 408 A CA 0.576 52.013 52.037 -1.000 0.000 0.798 408 A CB 0.306 18.244 19.000 -1.771 0.000 1.073 408 A HN 0.383 nan 8.150 nan 0.000 0.502 409 T N -2.898 111.243 114.554 -0.689 0.000 3.040 409 T HA 0.196 4.549 4.350 0.005 0.000 0.250 409 T C 0.414 175.135 174.700 0.036 0.000 1.058 409 T CA -0.072 61.907 62.100 -0.202 0.000 0.988 409 T CB -0.250 68.546 68.868 -0.120 0.000 0.993 409 T HN 0.674 nan 8.240 nan 0.000 0.519 410 W N 0.532 122.125 121.300 0.487 0.000 2.703 410 W HA 0.775 5.438 4.660 0.005 0.000 0.359 410 W C -0.986 175.877 176.519 0.572 0.000 1.168 410 W CA -1.789 55.837 57.345 0.468 0.000 1.177 410 W CB 0.658 30.406 29.460 0.479 0.000 1.434 410 W HN -0.122 nan 8.180 nan 0.000 0.618 411 I N 2.817 123.835 120.570 0.747 0.000 2.500 411 I HA 0.189 4.362 4.170 0.005 0.000 0.286 411 I C -2.063 174.124 176.117 0.116 0.000 1.063 411 I CA -2.198 59.296 61.300 0.323 0.000 1.062 411 I CB 2.191 40.123 38.000 -0.113 0.000 1.223 411 I HN -0.081 nan 8.210 nan 0.000 0.435 412 P HA 0.194 nan 4.420 nan 0.000 0.274 412 P C -0.769 176.297 177.300 -0.390 0.000 1.256 412 P CA -0.331 62.773 63.100 0.006 0.000 0.795 412 P CB 0.940 32.788 31.700 0.245 0.000 1.038 413 E N 0.165 120.235 120.200 -0.218 0.000 2.283 413 E HA 0.276 4.629 4.350 0.005 0.000 0.278 413 E C -0.731 175.736 176.600 -0.223 0.000 1.027 413 E CA -0.190 55.997 56.400 -0.355 0.000 0.843 413 E CB 0.545 30.148 29.700 -0.161 0.000 1.062 413 E HN 0.422 nan 8.360 nan 0.000 0.401 414 W N 1.591 122.784 121.300 -0.177 0.000 3.017 414 W HA 0.668 5.332 4.660 0.006 0.000 0.341 414 W C -0.590 175.650 176.519 -0.464 0.000 1.180 414 W CA -1.124 56.007 57.345 -0.358 0.000 1.097 414 W CB 0.641 29.731 29.460 -0.616 0.000 1.468 414 W HN 0.334 nan 8.180 nan 0.000 0.584 415 E N 0.125 120.107 120.200 -0.362 0.000 2.413 415 E HA 0.561 4.914 4.350 0.005 0.000 0.277 415 E C -2.060 174.016 176.600 -0.874 0.000 0.958 415 E CA -0.873 55.268 56.400 -0.431 0.000 0.779 415 E CB 2.178 31.799 29.700 -0.132 0.000 1.278 415 E HN 0.336 nan 8.360 nan 0.000 0.456 416 F N 1.635 121.567 119.950 -0.030 0.000 2.482 416 F HA 0.496 5.027 4.527 0.005 0.000 0.331 416 F C 0.109 175.900 175.800 -0.015 0.000 1.115 416 F CA -0.736 57.224 58.000 -0.066 0.000 0.955 416 F CB 1.734 40.685 39.000 -0.081 0.000 1.136 416 F HN 0.223 nan 8.300 nan 0.000 0.452 417 V N 0.027 120.009 119.914 0.113 0.000 3.102 417 V HA 0.712 4.835 4.120 0.005 0.000 0.312 417 V C -1.328 174.820 176.094 0.089 0.000 1.135 417 V CA -1.175 61.179 62.300 0.089 0.000 1.022 417 V CB 2.315 34.172 31.823 0.057 0.000 1.056 417 V HN 0.725 nan 8.190 nan 0.000 0.436 418 N N 0.364 119.109 118.700 0.074 0.000 2.851 418 N HA 0.378 5.121 4.740 0.005 0.000 0.248 418 N C -0.021 175.518 175.510 0.049 0.000 1.221 418 N CA -0.046 53.041 53.050 0.062 0.000 0.847 418 N CB 0.738 39.258 38.487 0.055 0.000 1.150 418 N HN 0.994 nan 8.380 nan 0.000 0.507 419 T N -0.696 113.889 114.554 0.053 0.000 2.934 419 T HA 0.073 4.426 4.350 0.005 0.000 0.321 419 T C -1.971 172.731 174.700 0.003 0.000 1.080 419 T CA -0.757 61.367 62.100 0.040 0.000 1.132 419 T CB 0.154 69.055 68.868 0.054 0.000 1.039 419 T HN 0.366 nan 8.240 nan 0.000 0.543 420 P HA 0.307 nan 4.420 nan 0.000 0.297 420 P C -2.163 175.051 177.300 -0.144 0.000 1.331 420 P CA -2.209 60.849 63.100 -0.070 0.000 0.803 420 P CB 1.152 32.813 31.700 -0.064 0.000 0.929 421 P HA -0.059 nan 4.420 nan 0.000 0.247 421 P C 1.000 178.092 177.300 -0.348 0.000 1.215 421 P CA 0.608 63.590 63.100 -0.196 0.000 0.752 421 P CB 0.186 31.800 31.700 -0.143 0.000 0.927 422 L N -1.089 119.849 121.223 -0.474 0.000 2.200 422 L HA -0.020 4.323 4.340 0.005 0.000 0.200 422 L C 2.482 178.539 176.870 -1.355 0.000 1.072 422 L CA 0.653 54.934 54.840 -0.931 0.000 0.787 422 L CB -0.522 41.024 42.059 -0.854 0.000 0.957 422 L HN -0.198 nan 8.230 nan 0.000 0.459 423 V N 0.396 119.843 119.914 -0.778 0.000 2.594 423 V HA -0.269 3.854 4.120 0.005 0.000 0.253 423 V C 2.481 178.393 176.094 -0.304 0.000 1.069 423 V CA 1.554 63.563 62.300 -0.486 0.000 1.082 423 V CB -0.686 31.081 31.823 -0.093 0.000 0.680 423 V HN 0.432 nan 8.190 nan 0.000 0.469 424 K N 1.164 121.414 120.400 -0.250 0.000 2.062 424 K HA -0.150 4.173 4.320 0.005 0.000 0.205 424 K C 2.174 178.674 176.600 -0.166 0.000 1.051 424 K CA 1.779 58.009 56.287 -0.094 0.000 0.941 424 K CB -0.241 32.196 32.500 -0.105 0.000 0.719 424 K HN 0.554 nan 8.250 nan 0.000 0.440 425 L N -1.170 119.826 121.223 -0.379 0.000 2.456 425 L HA -0.004 4.339 4.340 0.005 0.000 0.224 425 L C 1.235 177.959 176.870 -0.243 0.000 1.148 425 L CA 0.982 55.615 54.840 -0.345 0.000 0.825 425 L CB -0.432 41.347 42.059 -0.468 0.000 0.937 425 L HN 0.123 nan 8.230 nan 0.000 0.450 426 W N -0.931 120.136 121.300 -0.387 0.000 3.239 426 W HA 0.345 5.009 4.660 0.006 0.000 0.348 426 W C -0.249 175.931 176.519 -0.564 0.000 1.183 426 W CA -0.838 56.149 57.345 -0.596 0.000 1.819 426 W CB -0.660 28.024 29.460 -1.294 0.000 1.091 426 W HN 0.065 nan 8.180 nan 0.000 0.629 427 Y N 0.685 121.005 120.300 0.034 0.000 2.536 427 Y HA 0.395 4.948 4.550 0.005 0.000 0.347 427 Y C 0.872 176.792 175.900 0.034 0.000 1.000 427 Y CA -1.543 56.591 58.100 0.056 0.000 1.051 427 Y CB 0.817 39.301 38.460 0.041 0.000 1.259 427 Y HN -0.051 nan 8.280 nan 0.000 0.468 428 Q N 0.000 119.942 119.800 0.237 0.000 2.315 428 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 428 Q CA 0.000 55.876 55.803 0.122 0.000 1.022 428 Q CB 0.000 28.786 28.738 0.080 0.000 1.108 428 Q HN 0.000 nan 8.270 nan 0.000 0.481