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 2ops_1_B DATA FIRST_RESID 6 DATA SEQUENCE ETVPVKLKPG MDGPKVKQWP LTEEKIKALV EICTEMEKEG KISKIGPENP DATA SEQUENCE YNTPVFAIKK KDSTKWRKLV DFRELNKRTQ DFXXXXXXIP HPAGLKKKKS DATA SEQUENCE VTVLDVGDAY FSVPLDEDFR KYTAFTIPSI NNETPGIRYQ YNVLPQGWKG DATA SEQUENCE SPAIFQSSMT KILEPFRKQN PDIVIYQYMD DLCVGSDLEI GQHRTKIEEL DATA SEQUENCE RQHLLRWXXX XXXXXXXXXX XXXXXXXELH PDKWTVQPIV LPEKDSWTVN DATA SEQUENCE DIQKLVGKLN WASQIYPGIK VRQLCKLLRG TKALTEVIPL TEEAELELAE DATA SEQUENCE NREILKEPVH GVYYDPSKDL IAEIQKQGQG QWTYQIYQEP FKNLKTGKYA DATA SEQUENCE RMRGAHTNDV KQLTEAVQKI TTESIVIWGK TPKFKLPIQK ETWETWWTEY DATA SEQUENCE WQATWIPEWE FVNTPPLVKL WYQLEKEPIV GAETF 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.622 176.600 0.037 0.000 1.382 6 E CA 0.000 56.419 56.400 0.033 0.000 0.976 6 E CB 0.000 29.717 29.700 0.029 0.000 0.812 7 T N -0.646 113.929 114.554 0.035 0.000 3.105 7 T HA 0.439 4.791 4.350 0.004 0.000 0.321 7 T C -0.263 174.455 174.700 0.029 0.000 1.135 7 T CA -0.464 61.658 62.100 0.037 0.000 1.053 7 T CB 1.415 70.313 68.868 0.050 0.000 1.133 7 T HN 0.790 nan 8.240 nan 0.000 0.463 8 V N 3.643 123.567 119.914 0.017 0.000 2.572 8 V HA 0.477 4.600 4.120 0.004 0.000 0.291 8 V C -2.091 174.016 176.094 0.022 0.000 1.039 8 V CA -1.811 60.495 62.300 0.009 0.000 1.055 8 V CB 0.419 32.230 31.823 -0.021 0.000 0.969 8 V HN 0.843 nan 8.190 nan 0.000 0.482 9 P HA 0.118 nan 4.420 nan 0.000 0.259 9 P C -0.099 177.231 177.300 0.051 0.000 1.635 9 P CA 0.027 63.158 63.100 0.052 0.000 1.199 9 P CB -0.018 31.716 31.700 0.056 0.000 1.850 10 V N 3.183 123.105 119.914 0.012 0.000 2.843 10 V HA 0.166 4.289 4.120 0.004 0.000 0.305 10 V C 0.919 177.008 176.094 -0.008 0.000 1.065 10 V CA 0.236 62.507 62.300 -0.048 0.000 1.116 10 V CB 0.285 31.933 31.823 -0.291 0.000 0.968 10 V HN 0.393 nan 8.190 nan 0.000 0.487 11 K N 2.265 122.688 120.400 0.038 0.000 2.469 11 K HA 0.646 4.968 4.320 0.004 0.000 0.268 11 K C -1.301 175.408 176.600 0.180 0.000 1.027 11 K CA -1.019 55.373 56.287 0.175 0.000 0.893 11 K CB 2.311 34.887 32.500 0.127 0.000 1.460 11 K HN 0.397 nan 8.250 nan 0.000 0.449 12 L N 1.616 122.952 121.223 0.189 0.000 2.421 12 L HA 0.338 4.680 4.340 0.004 0.000 0.263 12 L C 0.349 177.227 176.870 0.014 0.000 1.122 12 L CA -0.588 54.303 54.840 0.084 0.000 0.804 12 L CB 0.682 42.696 42.059 -0.075 0.000 1.150 12 L HN 0.399 nan 8.230 nan 0.000 0.457 13 K N 1.820 122.208 120.400 -0.019 0.000 2.485 13 K HA 0.075 4.398 4.320 0.004 0.000 0.277 13 K C -2.238 174.348 176.600 -0.024 0.000 0.990 13 K CA -1.309 54.954 56.287 -0.039 0.000 0.994 13 K CB 0.133 32.604 32.500 -0.048 0.000 0.906 13 K HN 0.251 nan 8.250 nan 0.000 0.488 14 P HA -0.116 nan 4.420 nan 0.000 0.261 14 P C 0.420 177.716 177.300 -0.007 0.000 1.173 14 P CA 1.076 64.171 63.100 -0.007 0.000 0.760 14 P CB 0.421 32.116 31.700 -0.009 0.000 0.783 15 G N 1.966 110.767 108.800 0.002 0.000 2.184 15 G HA2 -0.239 3.724 3.960 0.004 0.000 0.264 15 G HA3 -0.239 3.724 3.960 0.004 0.000 0.264 15 G C 0.151 175.051 174.900 -0.001 0.000 0.975 15 G CA -0.236 44.867 45.100 0.004 0.000 0.642 15 G HN 0.405 nan 8.290 nan 0.000 0.536 16 M N 0.437 120.027 119.600 -0.017 0.000 2.367 16 M HA 0.571 5.053 4.480 0.004 0.000 0.339 16 M C -0.006 176.257 176.300 -0.062 0.000 1.177 16 M CA -0.767 54.512 55.300 -0.035 0.000 1.068 16 M CB 1.337 33.907 32.600 -0.050 0.000 1.602 16 M HN 0.192 nan 8.290 nan 0.000 0.457 17 D N 0.381 120.749 120.400 -0.053 0.000 2.442 17 D HA 0.627 5.270 4.640 0.004 0.000 0.254 17 D C -0.079 176.105 176.300 -0.193 0.000 1.069 17 D CA -0.146 53.822 54.000 -0.053 0.000 1.017 17 D CB 1.471 42.322 40.800 0.085 0.000 1.172 17 D HN 0.691 nan 8.370 nan 0.000 0.561 18 G N 0.329 108.940 108.800 -0.316 0.000 2.569 18 G HA2 0.365 4.327 3.960 0.004 0.000 0.249 18 G HA3 0.365 4.327 3.960 0.004 0.000 0.249 18 G C -2.200 172.666 174.900 -0.056 0.000 1.216 18 G CA -0.934 43.822 45.100 -0.573 0.000 0.845 18 G HN 0.452 nan 8.290 nan 0.000 0.568 19 P HA 0.165 nan 4.420 nan 0.000 0.268 19 P C -0.781 176.648 177.300 0.215 0.000 1.204 19 P CA 0.136 63.300 63.100 0.107 0.000 0.768 19 P CB 0.955 32.718 31.700 0.104 0.000 0.842 20 K N 2.143 122.647 120.400 0.172 0.000 3.206 20 K HA 0.299 4.621 4.320 0.004 0.000 0.180 20 K C -0.508 176.154 176.600 0.104 0.000 1.088 20 K CA -0.539 55.838 56.287 0.151 0.000 0.872 20 K CB 0.983 33.560 32.500 0.128 0.000 0.976 20 K HN 0.225 nan 8.250 nan 0.000 0.564 21 V N 2.203 122.178 119.914 0.102 0.000 2.546 21 V HA 0.129 4.251 4.120 0.004 0.000 0.284 21 V C 0.407 176.537 176.094 0.061 0.000 1.050 21 V CA -0.756 61.599 62.300 0.092 0.000 0.981 21 V CB 0.913 32.798 31.823 0.103 0.000 0.990 21 V HN 0.472 nan 8.190 nan 0.000 0.474 22 K N 3.276 123.720 120.400 0.074 0.000 2.270 22 K HA 0.384 4.706 4.320 0.004 0.000 0.276 22 K C -0.199 176.401 176.600 0.000 0.000 1.023 22 K CA -0.548 55.767 56.287 0.047 0.000 0.955 22 K CB 0.890 33.435 32.500 0.075 0.000 0.975 22 K HN 0.544 nan 8.250 nan 0.000 0.471 23 Q N 3.792 123.549 119.800 -0.071 0.000 2.295 23 Q HA 0.154 4.496 4.340 0.004 0.000 0.259 23 Q C -1.453 174.485 176.000 -0.105 0.000 0.976 23 Q CA -0.320 55.348 55.803 -0.224 0.000 0.923 23 Q CB 0.282 28.912 28.738 -0.179 0.000 1.185 23 Q HN 0.602 nan 8.270 nan 0.000 0.410 24 W N 4.570 125.864 121.300 -0.011 0.000 2.161 24 W HA 0.598 5.261 4.660 0.004 0.000 0.344 24 W C -2.269 174.208 176.519 -0.071 0.000 1.262 24 W CA -2.487 54.829 57.345 -0.048 0.000 1.270 24 W CB -0.636 28.780 29.460 -0.073 0.000 1.126 24 W HN 0.509 nan 8.180 nan 0.000 0.598 25 P HA 0.185 nan 4.420 nan 0.000 0.271 25 P C -0.745 176.612 177.300 0.095 0.000 1.218 25 P CA 0.084 63.229 63.100 0.075 0.000 0.780 25 P CB 1.303 33.016 31.700 0.022 0.000 0.901 26 L N 1.162 122.398 121.223 0.022 0.000 2.301 26 L HA 0.474 4.816 4.340 0.004 0.000 0.264 26 L C 1.160 178.002 176.870 -0.046 0.000 1.016 26 L CA -0.950 53.886 54.840 -0.006 0.000 0.821 26 L CB 1.916 43.953 42.059 -0.037 0.000 1.346 26 L HN 0.371 nan 8.230 nan 0.000 0.429 27 T N -3.486 111.027 114.554 -0.069 0.000 2.860 27 T HA 0.063 4.415 4.350 0.004 0.000 0.299 27 T C 0.859 175.510 174.700 -0.082 0.000 1.045 27 T CA -0.366 61.697 62.100 -0.063 0.000 1.071 27 T CB 1.485 70.322 68.868 -0.052 0.000 0.985 27 T HN 0.800 nan 8.240 nan 0.000 0.537 28 E N 0.464 120.631 120.200 -0.055 0.000 2.058 28 E HA -0.268 4.084 4.350 0.004 0.000 0.194 28 E C 1.992 178.540 176.600 -0.086 0.000 0.997 28 E CA 1.692 58.058 56.400 -0.056 0.000 0.801 28 E CB -0.169 29.514 29.700 -0.028 0.000 0.746 28 E HN 0.895 nan 8.360 nan 0.000 0.450 29 E N 0.558 120.712 120.200 -0.078 0.000 2.065 29 E HA -0.302 4.050 4.350 0.004 0.000 0.201 29 E C 1.994 178.405 176.600 -0.314 0.000 1.016 29 E CA 1.850 58.190 56.400 -0.100 0.000 0.818 29 E CB -0.033 29.671 29.700 0.005 0.000 0.749 29 E HN 0.192 nan 8.360 nan 0.000 0.453 30 K N -0.028 120.115 120.400 -0.430 0.000 2.152 30 K HA -0.128 4.194 4.320 0.004 0.000 0.206 30 K C 2.230 178.603 176.600 -0.378 0.000 1.048 30 K CA 1.424 57.343 56.287 -0.613 0.000 0.933 30 K CB -0.119 32.106 32.500 -0.459 0.000 0.721 30 K HN 0.297 nan 8.250 nan 0.000 0.447 31 I N 1.055 121.490 120.570 -0.225 0.000 2.233 31 I HA -0.264 3.909 4.170 0.004 0.000 0.243 31 I C 2.148 178.189 176.117 -0.126 0.000 1.093 31 I CA 1.220 62.433 61.300 -0.144 0.000 1.380 31 I CB -0.178 37.766 38.000 -0.093 0.000 1.067 31 I HN 0.094 nan 8.210 nan 0.000 0.413 32 K N 1.072 121.400 120.400 -0.119 0.000 2.020 32 K HA -0.230 4.092 4.320 0.004 0.000 0.212 32 K C 2.277 178.823 176.600 -0.090 0.000 1.050 32 K CA 1.837 58.077 56.287 -0.078 0.000 0.929 32 K CB -0.403 32.066 32.500 -0.051 0.000 0.714 32 K HN 0.324 nan 8.250 nan 0.000 0.443 33 A N 1.383 124.104 122.820 -0.165 0.000 1.892 33 A HA -0.184 4.139 4.320 0.004 0.000 0.218 33 A C 2.171 179.679 177.584 -0.125 0.000 1.188 33 A CA 1.511 53.453 52.037 -0.159 0.000 0.631 33 A CB -0.745 17.994 19.000 -0.436 0.000 0.822 33 A HN 0.201 nan 8.150 nan 0.000 0.447 34 L N -0.660 120.465 121.223 -0.164 0.000 2.093 34 L HA -0.148 4.195 4.340 0.004 0.000 0.208 34 L C 2.518 179.363 176.870 -0.042 0.000 1.085 34 L CA 0.868 55.643 54.840 -0.109 0.000 0.755 34 L CB -0.439 41.553 42.059 -0.112 0.000 0.904 34 L HN 0.257 nan 8.230 nan 0.000 0.435 35 V N -0.229 119.669 119.914 -0.026 0.000 2.295 35 V HA -0.288 3.834 4.120 0.004 0.000 0.246 35 V C 2.368 178.463 176.094 0.002 0.000 1.049 35 V CA 1.821 64.131 62.300 0.016 0.000 1.024 35 V CB -0.446 31.381 31.823 0.007 0.000 0.648 35 V HN 0.453 nan 8.190 nan 0.000 0.447 36 E N -0.052 120.139 120.200 -0.015 0.000 2.023 36 E HA -0.229 4.123 4.350 0.004 0.000 0.196 36 E C 2.215 178.795 176.600 -0.033 0.000 1.003 36 E CA 1.793 58.184 56.400 -0.015 0.000 0.809 36 E CB -0.281 29.417 29.700 -0.004 0.000 0.755 36 E HN 0.518 nan 8.360 nan 0.000 0.449 37 I N 0.780 121.325 120.570 -0.043 0.000 2.185 37 I HA -0.377 3.796 4.170 0.004 0.000 0.246 37 I C 2.412 178.462 176.117 -0.112 0.000 1.088 37 I CA 0.942 62.202 61.300 -0.068 0.000 1.347 37 I CB -0.252 37.706 38.000 -0.069 0.000 1.041 37 I HN 0.299 nan 8.210 nan 0.000 0.415 38 C N -0.270 118.957 119.300 -0.122 0.000 2.467 38 C HA -0.073 4.389 4.460 0.004 0.000 0.279 38 C C 2.932 177.798 174.990 -0.206 0.000 1.347 38 C CA 0.989 59.856 59.018 -0.252 0.000 1.748 38 C CB -0.915 26.645 27.740 -0.301 0.000 1.977 38 C HN 0.501 nan 8.230 nan 0.000 0.501 39 T N 0.574 115.088 114.554 -0.068 0.000 2.746 39 T HA -0.151 4.201 4.350 0.004 0.000 0.267 39 T C 1.844 176.512 174.700 -0.054 0.000 1.039 39 T CA 1.277 63.363 62.100 -0.023 0.000 1.142 39 T CB -0.224 68.645 68.868 0.002 0.000 0.866 39 T HN 0.519 nan 8.240 nan 0.000 0.444 40 E N 1.013 121.171 120.200 -0.068 0.000 2.031 40 E HA -0.053 4.299 4.350 0.004 0.000 0.193 40 E C 2.247 178.788 176.600 -0.098 0.000 0.994 40 E CA 1.115 57.472 56.400 -0.073 0.000 0.800 40 E CB -0.340 29.316 29.700 -0.074 0.000 0.752 40 E HN 0.527 nan 8.360 nan 0.000 0.447 41 M N 0.489 120.005 119.600 -0.139 0.000 2.202 41 M HA -0.209 4.273 4.480 0.004 0.000 0.262 41 M C 2.219 178.436 176.300 -0.138 0.000 1.063 41 M CA 1.796 57.001 55.300 -0.159 0.000 1.097 41 M CB -0.412 32.057 32.600 -0.218 0.000 1.382 41 M HN 0.133 nan 8.290 nan 0.000 0.413 42 E N 0.555 120.669 120.200 -0.143 0.000 2.107 42 E HA -0.155 4.197 4.350 0.004 0.000 0.191 42 E C 1.761 178.341 176.600 -0.033 0.000 0.982 42 E CA 0.874 57.227 56.400 -0.078 0.000 0.809 42 E CB -0.211 29.478 29.700 -0.019 0.000 0.756 42 E HN 0.424 nan 8.360 nan 0.000 0.459 43 K N 1.029 121.408 120.400 -0.035 0.000 1.991 43 K HA -0.168 4.155 4.320 0.004 0.000 0.212 43 K C 1.940 178.532 176.600 -0.015 0.000 1.049 43 K CA 2.016 58.291 56.287 -0.019 0.000 0.932 43 K CB -0.129 32.357 32.500 -0.023 0.000 0.717 43 K HN 0.229 nan 8.250 nan 0.000 0.441 44 E N -0.336 119.847 120.200 -0.029 0.000 2.515 44 E HA -0.057 4.295 4.350 0.004 0.000 0.201 44 E C 0.776 177.386 176.600 0.017 0.000 1.071 44 E CA 0.382 56.774 56.400 -0.014 0.000 0.880 44 E CB -0.076 29.592 29.700 -0.054 0.000 0.828 44 E HN 0.571 nan 8.360 nan 0.000 0.540 45 G N 1.745 110.550 108.800 0.009 0.000 2.153 45 G HA2 -0.373 3.589 3.960 0.004 0.000 0.252 45 G HA3 -0.373 3.589 3.960 0.004 0.000 0.252 45 G C 0.805 175.731 174.900 0.043 0.000 0.994 45 G CA 0.836 45.953 45.100 0.029 0.000 0.698 45 G HN 0.321 nan 8.290 nan 0.000 0.521 46 K N -0.396 120.016 120.400 0.019 0.000 2.296 46 K HA 0.339 4.661 4.320 0.004 0.000 0.200 46 K C 1.416 177.997 176.600 -0.032 0.000 1.048 46 K CA 1.313 57.630 56.287 0.049 0.000 0.966 46 K CB 0.199 32.721 32.500 0.037 0.000 0.754 46 K HN 0.829 nan 8.250 nan 0.000 0.466 47 I N -4.014 116.486 120.570 -0.117 0.000 3.095 47 I HA 0.442 4.614 4.170 0.004 0.000 0.310 47 I C -1.371 174.720 176.117 -0.044 0.000 1.196 47 I CA -0.991 60.210 61.300 -0.165 0.000 0.985 47 I CB 2.651 40.413 38.000 -0.396 0.000 1.250 47 I HN -0.339 nan 8.210 nan 0.000 0.446 48 S N 1.677 117.401 115.700 0.040 0.000 2.546 48 S HA 0.408 4.880 4.470 0.004 0.000 0.272 48 S C -0.841 173.822 174.600 0.105 0.000 1.140 48 S CA -0.893 57.362 58.200 0.091 0.000 0.920 48 S CB 1.979 65.197 63.200 0.029 0.000 1.083 48 S HN 0.562 nan 8.310 nan 0.000 0.476 49 K N 2.109 122.540 120.400 0.051 0.000 2.494 49 K HA 0.220 4.542 4.320 0.004 0.000 0.273 49 K C 0.130 176.627 176.600 -0.171 0.000 0.970 49 K CA 0.370 56.526 56.287 -0.218 0.000 0.963 49 K CB 0.109 32.463 32.500 -0.244 0.000 0.913 49 K HN 0.632 nan 8.250 nan 0.000 0.502 50 I N -2.400 118.032 120.570 -0.231 0.000 3.002 50 I HA 0.570 4.743 4.170 0.004 0.000 0.310 50 I C 0.221 176.249 176.117 -0.148 0.000 1.087 50 I CA -1.213 59.992 61.300 -0.159 0.000 1.017 50 I CB 1.897 39.811 38.000 -0.143 0.000 1.226 50 I HN 0.532 nan 8.210 nan 0.000 0.443 51 G N 1.401 110.134 108.800 -0.112 0.000 2.528 51 G HA2 0.487 4.449 3.960 0.004 0.000 0.289 51 G HA3 0.487 4.449 3.960 0.004 0.000 0.289 51 G C -1.639 173.200 174.900 -0.102 0.000 1.192 51 G CA -1.290 43.750 45.100 -0.099 0.000 0.921 51 G HN 0.649 nan 8.290 nan 0.000 0.512 52 P HA -0.062 nan 4.420 nan 0.000 0.233 52 P C 1.136 178.378 177.300 -0.096 0.000 1.167 52 P CA 0.749 63.793 63.100 -0.093 0.000 0.770 52 P CB 0.318 31.970 31.700 -0.080 0.000 0.837 53 E N -0.096 120.050 120.200 -0.090 0.000 2.516 53 E HA -0.086 4.266 4.350 0.004 0.000 0.199 53 E C 0.138 176.665 176.600 -0.121 0.000 1.069 53 E CA 0.228 56.573 56.400 -0.092 0.000 0.876 53 E CB -0.758 28.899 29.700 -0.071 0.000 0.843 53 E HN 0.136 nan 8.360 nan 0.000 0.530 54 N N 2.004 120.626 118.700 -0.131 0.000 2.501 54 N HA 0.127 4.870 4.740 0.004 0.000 0.245 54 N C -1.905 173.476 175.510 -0.214 0.000 0.974 54 N CA -1.889 51.064 53.050 -0.161 0.000 0.941 54 N CB 1.727 40.162 38.487 -0.086 0.000 1.122 54 N HN -0.096 nan 8.380 nan 0.000 0.507 55 P HA 0.094 nan 4.420 nan 0.000 0.261 55 P C -0.427 176.698 177.300 -0.290 0.000 1.268 55 P CA 0.111 63.005 63.100 -0.344 0.000 0.833 55 P CB 0.162 31.638 31.700 -0.373 0.000 1.231 56 Y N 0.885 121.193 120.300 0.014 0.000 2.300 56 Y HA 0.440 4.992 4.550 0.004 0.000 0.328 56 Y C 1.178 177.096 175.900 0.030 0.000 1.270 56 Y CA -0.413 57.712 58.100 0.041 0.000 1.352 56 Y CB 0.400 38.908 38.460 0.081 0.000 1.286 56 Y HN -0.076 nan 8.280 nan 0.000 0.536 57 N N -0.863 117.975 118.700 0.230 0.000 2.636 57 N HA 0.337 5.079 4.740 0.004 0.000 0.261 57 N C -2.005 173.583 175.510 0.130 0.000 1.195 57 N CA -0.386 52.748 53.050 0.140 0.000 0.902 57 N CB 1.904 40.433 38.487 0.070 0.000 1.627 57 N HN 0.619 nan 8.380 nan 0.000 0.491 58 T N 2.507 117.124 114.554 0.104 0.000 2.928 58 T HA 0.464 4.817 4.350 0.004 0.000 0.296 58 T C -2.788 171.862 174.700 -0.084 0.000 1.000 58 T CA -0.819 61.300 62.100 0.033 0.000 0.989 58 T CB 2.110 70.999 68.868 0.034 0.000 1.005 58 T HN 0.327 nan 8.240 nan 0.000 0.442 59 P HA 0.377 nan 4.420 nan 0.000 0.269 59 P C -0.925 176.114 177.300 -0.435 0.000 1.215 59 P CA -0.446 62.350 63.100 -0.506 0.000 0.780 59 P CB 0.685 31.806 31.700 -0.966 0.000 0.898 60 V N 3.559 123.202 119.914 -0.452 0.000 3.078 60 V HA 0.873 4.995 4.120 0.004 0.000 0.311 60 V C -1.352 174.686 176.094 -0.094 0.000 1.138 60 V CA -0.690 61.440 62.300 -0.284 0.000 1.007 60 V CB 1.403 33.016 31.823 -0.349 0.000 1.045 60 V HN 0.624 nan 8.190 nan 0.000 0.432 61 F N 2.776 122.588 119.950 -0.231 0.000 2.831 61 F HA 0.987 5.517 4.527 0.004 0.000 0.318 61 F C -0.756 174.972 175.800 -0.120 0.000 1.174 61 F CA -0.607 57.308 58.000 -0.141 0.000 0.918 61 F CB 1.162 40.181 39.000 0.032 0.000 1.364 61 F HN 0.797 nan 8.300 nan 0.000 0.475 62 A N 1.453 124.223 122.820 -0.083 0.000 2.371 62 A HA 0.868 5.190 4.320 0.004 0.000 0.311 62 A C -0.930 176.770 177.584 0.192 0.000 1.068 62 A CA -0.756 51.204 52.037 -0.128 0.000 0.744 62 A CB 1.171 19.972 19.000 -0.331 0.000 1.239 62 A HN 1.128 nan 8.150 nan 0.000 0.435 63 I N -1.941 118.830 120.570 0.335 0.000 3.108 63 I HA 0.707 4.879 4.170 0.004 0.000 0.312 63 I C -0.588 175.735 176.117 0.343 0.000 1.095 63 I CA -1.093 60.468 61.300 0.435 0.000 1.000 63 I CB 2.406 40.551 38.000 0.242 0.000 1.229 63 I HN 0.509 nan 8.210 nan 0.000 0.454 64 K N 2.769 123.191 120.400 0.036 0.000 2.920 64 K HA 0.259 4.581 4.320 0.004 0.000 0.175 64 K C -0.903 175.628 176.600 -0.116 0.000 1.099 64 K CA -0.604 55.542 56.287 -0.233 0.000 0.939 64 K CB 1.053 33.183 32.500 -0.618 0.000 1.148 64 K HN 0.611 nan 8.250 nan 0.000 0.613 65 K N 1.431 121.798 120.400 -0.056 0.000 2.276 65 K HA 0.150 4.472 4.320 0.004 0.000 0.259 65 K C -0.285 176.277 176.600 -0.062 0.000 1.001 65 K CA -0.590 55.666 56.287 -0.051 0.000 0.927 65 K CB 0.416 32.886 32.500 -0.050 0.000 0.969 65 K HN -0.067 nan 8.250 nan 0.000 0.490 66 K N 2.700 123.069 120.400 -0.051 0.000 4.787 66 K HA -0.234 4.088 4.320 0.004 0.000 0.332 66 K C -0.998 175.575 176.600 -0.046 0.000 0.668 66 K CA 1.845 58.108 56.287 -0.040 0.000 0.811 66 K CB -2.085 30.399 32.500 -0.028 0.000 2.057 66 K HN 1.081 nan 8.250 nan 0.000 0.333 67 D N -0.964 119.403 120.400 -0.054 0.000 4.812 67 D HA -0.144 4.498 4.640 0.004 0.000 0.234 67 D C -0.654 175.598 176.300 -0.080 0.000 1.107 67 D CA 1.112 55.075 54.000 -0.063 0.000 1.299 67 D CB -0.420 40.355 40.800 -0.042 0.000 0.750 67 D HN 0.415 nan 8.370 nan 0.000 0.391 68 S N 1.294 116.925 115.700 -0.116 0.000 2.561 68 S HA 0.412 4.884 4.470 0.004 0.000 0.292 68 S C -0.045 174.442 174.600 -0.187 0.000 1.107 68 S CA -0.180 57.941 58.200 -0.132 0.000 0.969 68 S CB 1.534 64.656 63.200 -0.131 0.000 1.150 68 S HN 0.805 nan 8.310 nan 0.000 0.451 69 T N 4.190 118.657 114.554 -0.144 0.000 3.509 69 T HA 0.241 4.593 4.350 0.004 0.000 0.250 69 T C 0.047 174.646 174.700 -0.168 0.000 1.076 69 T CA 0.328 62.336 62.100 -0.154 0.000 0.966 69 T CB -1.033 67.782 68.868 -0.089 0.000 1.046 69 T HN 0.682 nan 8.240 nan 0.000 0.591 70 K N -0.648 119.620 120.400 -0.220 0.000 2.551 70 K HA 0.400 4.722 4.320 0.004 0.000 0.269 70 K C -1.485 174.984 176.600 -0.219 0.000 0.949 70 K CA -1.222 54.969 56.287 -0.159 0.000 0.849 70 K CB 0.889 33.356 32.500 -0.054 0.000 1.411 70 K HN 0.083 nan 8.250 nan 0.000 0.432 71 W N 1.654 122.934 121.300 -0.032 0.000 2.303 71 W HA 0.435 5.097 4.660 0.003 0.000 0.334 71 W C 0.494 176.979 176.519 -0.056 0.000 1.197 71 W CA -0.491 56.829 57.345 -0.041 0.000 1.262 71 W CB 1.276 30.710 29.460 -0.043 0.000 1.153 71 W HN 0.422 nan 8.180 nan 0.000 0.596 72 R N 2.796 123.431 120.500 0.226 0.000 2.711 72 R HA 0.317 4.660 4.340 0.004 0.000 0.284 72 R C -0.666 175.645 176.300 0.019 0.000 0.968 72 R CA -0.913 55.233 56.100 0.077 0.000 0.924 72 R CB 1.401 31.720 30.300 0.032 0.000 1.162 72 R HN 0.479 nan 8.270 nan 0.000 0.465 73 K N 4.601 124.966 120.400 -0.059 0.000 2.227 73 K HA 0.213 4.535 4.320 0.004 0.000 0.280 73 K C -1.425 175.034 176.600 -0.234 0.000 1.041 73 K CA -0.533 55.652 56.287 -0.170 0.000 0.905 73 K CB 0.885 33.284 32.500 -0.168 0.000 1.068 73 K HN 0.333 nan 8.250 nan 0.000 0.470 74 L N 5.398 126.349 121.223 -0.453 0.000 2.356 74 L HA 0.401 4.743 4.340 0.004 0.000 0.277 74 L C -1.522 174.979 176.870 -0.615 0.000 0.996 74 L CA -0.628 53.890 54.840 -0.536 0.000 0.822 74 L CB 1.859 43.460 42.059 -0.764 0.000 1.256 74 L HN 0.386 nan 8.230 nan 0.000 0.413 75 V N 3.460 123.154 119.914 -0.367 0.000 2.513 75 V HA 0.392 4.515 4.120 0.004 0.000 0.299 75 V C -0.648 175.278 176.094 -0.281 0.000 1.035 75 V CA -0.676 61.346 62.300 -0.463 0.000 0.889 75 V CB 1.710 33.041 31.823 -0.821 0.000 0.988 75 V HN 0.748 nan 8.190 nan 0.000 0.440 76 D N 2.838 123.158 120.400 -0.134 0.000 2.494 76 D HA 0.273 4.915 4.640 0.004 0.000 0.217 76 D C 0.281 176.571 176.300 -0.016 0.000 1.153 76 D CA -0.155 53.914 54.000 0.115 0.000 0.954 76 D CB 0.116 41.146 40.800 0.383 0.000 1.034 76 D HN 0.436 nan 8.370 nan 0.000 0.518 77 F N 1.722 121.786 119.950 0.191 0.000 2.773 77 F HA 0.196 4.726 4.527 0.004 0.000 0.304 77 F C 2.203 178.108 175.800 0.176 0.000 1.129 77 F CA -0.463 57.645 58.000 0.180 0.000 1.378 77 F CB 0.247 39.381 39.000 0.224 0.000 1.095 77 F HN 0.179 nan 8.300 nan 0.000 0.565 78 R N 0.586 121.260 120.500 0.291 0.000 2.136 78 R HA -0.229 4.113 4.340 0.004 0.000 0.242 78 R C 2.027 178.425 176.300 0.163 0.000 1.131 78 R CA 1.947 58.159 56.100 0.187 0.000 0.937 78 R CB -0.425 29.921 30.300 0.077 0.000 0.863 78 R HN 0.229 nan 8.270 nan 0.000 0.435 79 E N 0.601 120.892 120.200 0.152 0.000 2.085 79 E HA -0.197 4.155 4.350 0.004 0.000 0.194 79 E C 1.998 178.685 176.600 0.145 0.000 0.994 79 E CA 0.934 57.407 56.400 0.122 0.000 0.801 79 E CB -0.356 29.412 29.700 0.113 0.000 0.743 79 E HN 0.160 nan 8.360 nan 0.000 0.453 80 L N 2.018 123.377 121.223 0.227 0.000 2.017 80 L HA -0.135 4.207 4.340 0.004 0.000 0.208 80 L C 1.585 178.630 176.870 0.293 0.000 1.073 80 L CA 1.676 56.665 54.840 0.248 0.000 0.745 80 L CB -0.783 41.486 42.059 0.351 0.000 0.894 80 L HN -0.007 nan 8.230 nan 0.000 0.432 81 N N 0.310 119.201 118.700 0.317 0.000 2.104 81 N HA -0.224 4.519 4.740 0.004 0.000 0.190 81 N C 1.752 177.332 175.510 0.117 0.000 1.024 81 N CA 1.655 54.838 53.050 0.222 0.000 0.853 81 N CB -0.312 38.279 38.487 0.173 0.000 1.008 81 N HN 0.458 nan 8.380 nan 0.000 0.424 82 K N 0.673 121.130 120.400 0.096 0.000 2.152 82 K HA -0.038 4.284 4.320 0.004 0.000 0.206 82 K C 1.774 178.389 176.600 0.024 0.000 1.048 82 K CA 0.974 57.286 56.287 0.042 0.000 0.933 82 K CB -0.016 32.505 32.500 0.034 0.000 0.721 82 K HN 0.265 nan 8.250 nan 0.000 0.447 83 R N 0.109 120.637 120.500 0.046 0.000 2.300 83 R HA 0.072 4.414 4.340 0.004 0.000 0.199 83 R C 0.333 176.656 176.300 0.038 0.000 0.920 83 R CA 0.264 56.372 56.100 0.014 0.000 1.046 83 R CB 0.248 30.534 30.300 -0.024 0.000 0.984 83 R HN -0.032 nan 8.270 nan 0.000 0.493 84 T N 2.699 117.312 114.554 0.099 0.000 2.897 84 T HA 0.050 4.402 4.350 0.004 0.000 0.294 84 T C 0.319 174.958 174.700 -0.100 0.000 1.004 84 T CA -0.468 61.706 62.100 0.123 0.000 1.106 84 T CB 1.248 70.278 68.868 0.270 0.000 0.949 84 T HN 0.232 nan 8.240 nan 0.000 0.520 85 Q N 2.692 122.382 119.800 -0.182 0.000 2.614 85 Q HA 0.138 4.481 4.340 0.004 0.000 0.244 85 Q C -0.662 174.857 176.000 -0.802 0.000 1.097 85 Q CA -0.271 55.308 55.803 -0.373 0.000 0.986 85 Q CB 0.487 29.035 28.738 -0.316 0.000 1.308 85 Q HN 0.469 nan 8.270 nan 0.000 0.546 86 D N -0.389 119.579 120.400 -0.720 0.000 2.387 86 D HA 0.475 5.117 4.640 0.004 0.000 0.255 86 D C -0.659 175.036 176.300 -1.008 0.000 1.081 86 D CA -0.110 53.424 54.000 -0.777 0.000 0.994 86 D CB 0.687 41.286 40.800 -0.334 0.000 1.127 86 D HN 0.360 nan 8.370 nan 0.000 0.513 95 P HA 0.282 nan 4.420 nan 0.000 0.286 95 P C -1.145 176.200 177.300 0.076 0.000 1.293 95 P CA 0.015 63.185 63.100 0.116 0.000 0.770 95 P CB 0.330 32.075 31.700 0.074 0.000 1.206 96 H N 0.678 119.679 119.070 -0.116 0.000 2.580 96 H HA 0.234 4.792 4.556 0.004 0.000 0.322 96 H C -1.787 173.377 175.328 -0.274 0.000 1.082 96 H CA -1.719 54.109 56.048 -0.368 0.000 1.383 96 H CB 0.266 29.831 29.762 -0.327 0.000 1.450 96 H HN 0.163 nan 8.280 nan 0.000 0.505 97 P HA 0.067 nan 4.420 nan 0.000 0.256 97 P C 0.491 177.490 177.300 -0.502 0.000 1.688 97 P CA 0.093 62.904 63.100 -0.483 0.000 1.162 97 P CB 0.062 31.527 31.700 -0.392 0.000 1.870 98 A N 3.671 126.323 122.820 -0.280 0.000 2.082 98 A HA -0.229 4.093 4.320 0.004 0.000 0.224 98 A C 2.171 179.659 177.584 -0.159 0.000 1.179 98 A CA 2.287 54.236 52.037 -0.147 0.000 0.670 98 A CB -1.436 17.529 19.000 -0.058 0.000 0.817 98 A HN 0.503 nan 8.150 nan 0.000 0.475 99 G N -1.538 107.159 108.800 -0.173 0.000 2.777 99 G HA2 0.175 4.137 3.960 0.004 0.000 0.211 99 G HA3 0.175 4.137 3.960 0.004 0.000 0.211 99 G C 1.228 176.033 174.900 -0.158 0.000 1.149 99 G CA 0.661 45.678 45.100 -0.138 0.000 0.785 99 G HN 0.477 nan 8.290 nan 0.000 0.536 100 L N 1.878 122.971 121.223 -0.217 0.000 2.081 100 L HA -0.100 4.243 4.340 0.004 0.000 0.212 100 L C 2.893 179.663 176.870 -0.167 0.000 1.080 100 L CA 2.475 57.210 54.840 -0.176 0.000 0.754 100 L CB -0.366 41.564 42.059 -0.215 0.000 0.893 100 L HN 0.424 nan 8.230 nan 0.000 0.433 101 K N -0.680 119.613 120.400 -0.179 0.000 2.280 101 K HA -0.192 4.131 4.320 0.004 0.000 0.202 101 K C 1.398 177.850 176.600 -0.247 0.000 1.047 101 K CA 1.681 57.838 56.287 -0.217 0.000 0.942 101 K CB -0.387 32.004 32.500 -0.183 0.000 0.739 101 K HN 0.348 nan 8.250 nan 0.000 0.457 102 K N 0.783 121.074 120.400 -0.181 0.000 2.410 102 K HA 0.147 4.469 4.320 0.004 0.000 0.200 102 K C -0.317 176.196 176.600 -0.144 0.000 1.023 102 K CA -0.148 56.047 56.287 -0.154 0.000 1.149 102 K CB 0.488 32.925 32.500 -0.105 0.000 0.859 102 K HN -0.046 nan 8.250 nan 0.000 0.514 103 K N 1.530 121.833 120.400 -0.161 0.000 2.201 103 K HA 0.083 4.405 4.320 0.004 0.000 0.278 103 K C 0.634 177.131 176.600 -0.173 0.000 1.027 103 K CA -0.073 56.134 56.287 -0.133 0.000 0.909 103 K CB 1.542 33.984 32.500 -0.097 0.000 1.062 103 K HN -0.066 nan 8.250 nan 0.000 0.465 104 K N 0.747 121.062 120.400 -0.141 0.000 2.293 104 K HA -0.132 4.191 4.320 0.004 0.000 0.204 104 K C -0.374 176.054 176.600 -0.287 0.000 1.045 104 K CA 1.168 57.362 56.287 -0.155 0.000 0.933 104 K CB 0.219 32.660 32.500 -0.098 0.000 0.736 104 K HN 0.438 nan 8.250 nan 0.000 0.463 105 S N -0.937 114.564 115.700 -0.331 0.000 2.548 105 S HA 0.347 4.819 4.470 0.004 0.000 0.278 105 S C -1.550 172.878 174.600 -0.286 0.000 1.150 105 S CA -0.995 56.887 58.200 -0.530 0.000 0.907 105 S CB 2.277 64.972 63.200 -0.842 0.000 1.108 105 S HN -0.051 nan 8.310 nan 0.000 0.459 106 V N 2.093 121.887 119.914 -0.200 0.000 2.769 106 V HA 0.789 4.911 4.120 0.004 0.000 0.312 106 V C -0.362 175.791 176.094 0.098 0.000 1.061 106 V CA -0.463 61.847 62.300 0.017 0.000 0.931 106 V CB 2.408 34.252 31.823 0.035 0.000 1.010 106 V HN 0.903 nan 8.190 nan 0.000 0.433 107 T N 2.555 117.218 114.554 0.180 0.000 2.886 107 T HA 0.578 4.930 4.350 0.004 0.000 0.292 107 T C -0.805 173.971 174.700 0.125 0.000 1.012 107 T CA -0.342 61.862 62.100 0.174 0.000 0.982 107 T CB 1.883 70.885 68.868 0.224 0.000 1.018 107 T HN 0.346 nan 8.240 nan 0.000 0.451 108 V N 4.530 124.517 119.914 0.122 0.000 2.532 108 V HA 0.612 4.735 4.120 0.004 0.000 0.295 108 V C -0.482 175.661 176.094 0.082 0.000 1.041 108 V CA -0.675 61.697 62.300 0.121 0.000 0.926 108 V CB 1.480 33.406 31.823 0.170 0.000 0.992 108 V HN 0.663 nan 8.190 nan 0.000 0.457 109 L N 2.982 124.245 121.223 0.067 0.000 2.381 109 L HA 0.559 4.901 4.340 0.004 0.000 0.268 109 L C -0.902 175.991 176.870 0.039 0.000 0.997 109 L CA -0.734 54.126 54.840 0.033 0.000 0.818 109 L CB 2.221 44.276 42.059 -0.007 0.000 1.310 109 L HN 0.485 nan 8.230 nan 0.000 0.416 110 D N 2.024 122.437 120.400 0.022 0.000 2.411 110 D HA 0.224 4.866 4.640 0.004 0.000 0.225 110 D C 0.295 176.582 176.300 -0.021 0.000 1.156 110 D CA -0.160 53.852 54.000 0.020 0.000 0.874 110 D CB 1.480 42.290 40.800 0.017 0.000 1.034 110 D HN 0.309 nan 8.370 nan 0.000 0.502 111 V N 2.139 122.019 119.914 -0.056 0.000 3.039 111 V HA 0.476 4.598 4.120 0.004 0.000 0.369 111 V C 1.412 177.302 176.094 -0.341 0.000 1.344 111 V CA 0.123 62.327 62.300 -0.161 0.000 1.270 111 V CB 0.414 32.139 31.823 -0.164 0.000 1.284 111 V HN 0.395 nan 8.190 nan 0.000 0.518 112 G N 0.704 109.398 108.800 -0.177 0.000 2.679 112 G HA2 -0.091 3.871 3.960 0.004 0.000 0.212 112 G HA3 -0.091 3.871 3.960 0.004 0.000 0.212 112 G C 0.720 175.528 174.900 -0.154 0.000 1.137 112 G CA 0.870 45.886 45.100 -0.140 0.000 0.787 112 G HN 0.617 nan 8.290 nan 0.000 0.534 113 D N 0.893 121.218 120.400 -0.125 0.000 2.234 113 D HA 0.127 4.769 4.640 0.004 0.000 0.205 113 D C 2.649 178.933 176.300 -0.027 0.000 0.962 113 D CA 0.811 54.855 54.000 0.074 0.000 0.855 113 D CB -0.085 40.788 40.800 0.121 0.000 0.951 113 D HN 0.256 nan 8.370 nan 0.000 0.500 114 A N 0.488 123.049 122.820 -0.432 0.000 1.948 114 A HA -0.255 4.068 4.320 0.004 0.000 0.220 114 A C 1.594 178.676 177.584 -0.836 0.000 1.177 114 A CA 1.272 52.896 52.037 -0.689 0.000 0.636 114 A CB -1.090 17.277 19.000 -1.055 0.000 0.815 114 A HN 0.267 nan 8.150 nan 0.000 0.449 115 Y N -0.079 119.879 120.300 -0.571 0.000 2.224 115 Y HA -0.182 4.370 4.550 0.004 0.000 0.289 115 Y C 2.082 177.891 175.900 -0.152 0.000 1.146 115 Y CA 0.766 58.626 58.100 -0.400 0.000 1.182 115 Y CB -1.461 36.874 38.460 -0.208 0.000 0.983 115 Y HN 0.566 nan 8.280 nan 0.000 0.524 116 F N -0.525 119.475 119.950 0.083 0.000 2.583 116 F HA 0.001 4.530 4.527 0.004 0.000 0.297 116 F C 1.481 177.340 175.800 0.097 0.000 1.131 116 F CA 0.761 58.828 58.000 0.112 0.000 1.467 116 F CB -0.897 38.161 39.000 0.098 0.000 1.097 116 F HN -0.153 nan 8.300 nan 0.000 0.586 117 S N 0.002 115.301 115.700 -0.669 0.000 2.631 117 S HA 0.266 4.738 4.470 0.004 0.000 0.217 117 S C 0.211 174.755 174.600 -0.093 0.000 0.958 117 S CA -0.052 57.842 58.200 -0.510 0.000 0.920 117 S CB -0.153 62.790 63.200 -0.428 0.000 0.776 117 S HN 0.130 nan 8.310 nan 0.000 0.517 118 V N 3.317 123.235 119.914 0.008 0.000 2.760 118 V HA 0.435 4.558 4.120 0.004 0.000 0.309 118 V C -2.585 173.573 176.094 0.107 0.000 1.077 118 V CA -2.234 60.121 62.300 0.092 0.000 0.910 118 V CB 2.504 34.423 31.823 0.161 0.000 1.008 118 V HN -0.017 nan 8.190 nan 0.000 0.424 119 P HA 0.369 nan 4.420 nan 0.000 0.281 119 P C -1.075 176.284 177.300 0.098 0.000 1.249 119 P CA -0.438 62.722 63.100 0.101 0.000 0.810 119 P CB 1.961 33.710 31.700 0.083 0.000 1.008 120 L N 2.310 123.594 121.223 0.101 0.000 2.307 120 L HA 0.368 4.710 4.340 0.004 0.000 0.282 120 L C 0.111 177.037 176.870 0.093 0.000 1.051 120 L CA -0.467 54.428 54.840 0.092 0.000 0.804 120 L CB 0.462 42.564 42.059 0.072 0.000 1.197 120 L HN 0.308 nan 8.230 nan 0.000 0.431 121 D N 2.523 122.980 120.400 0.094 0.000 2.730 121 D HA -0.159 4.483 4.640 0.004 0.000 0.225 121 D C 1.128 177.498 176.300 0.116 0.000 1.107 121 D CA 0.726 54.787 54.000 0.102 0.000 0.837 121 D CB 0.867 41.731 40.800 0.106 0.000 1.171 121 D HN 0.712 nan 8.370 nan 0.000 0.498 122 E N 2.574 122.823 120.200 0.082 0.000 2.048 122 E HA -0.255 4.097 4.350 0.004 0.000 0.202 122 E C 0.805 177.430 176.600 0.041 0.000 1.021 122 E CA 2.247 58.681 56.400 0.056 0.000 0.825 122 E CB -0.149 29.577 29.700 0.043 0.000 0.756 122 E HN 0.693 nan 8.360 nan 0.000 0.454 123 D N -1.348 119.089 120.400 0.062 0.000 2.378 123 D HA -0.034 4.608 4.640 0.004 0.000 0.227 123 D C 0.828 177.130 176.300 0.004 0.000 1.012 123 D CA 0.322 54.340 54.000 0.030 0.000 0.905 123 D CB -0.081 40.762 40.800 0.072 0.000 0.895 123 D HN 0.219 nan 8.370 nan 0.000 0.532 124 F N 0.534 120.426 119.950 -0.096 0.000 2.678 124 F HA 0.245 4.774 4.527 0.004 0.000 0.291 124 F C 1.711 177.376 175.800 -0.225 0.000 1.123 124 F CA -0.027 57.914 58.000 -0.098 0.000 1.395 124 F CB 0.299 39.321 39.000 0.037 0.000 1.121 124 F HN -0.274 nan 8.300 nan 0.000 0.592 125 R N 1.134 121.550 120.500 -0.141 0.000 2.159 125 R HA -0.174 4.168 4.340 0.004 0.000 0.237 125 R C 2.228 178.375 176.300 -0.256 0.000 1.131 125 R CA 1.693 57.703 56.100 -0.150 0.000 0.982 125 R CB -0.493 29.788 30.300 -0.032 0.000 0.868 125 R HN 0.367 nan 8.270 nan 0.000 0.453 126 K N 0.100 120.257 120.400 -0.406 0.000 2.152 126 K HA -0.191 4.131 4.320 0.004 0.000 0.206 126 K C 1.167 177.600 176.600 -0.279 0.000 1.048 126 K CA 1.592 57.691 56.287 -0.313 0.000 0.933 126 K CB -0.393 31.910 32.500 -0.328 0.000 0.721 126 K HN 0.230 nan 8.250 nan 0.000 0.447 127 Y N 2.698 122.728 120.300 -0.450 0.000 2.571 127 Y HA -0.042 4.510 4.550 0.004 0.000 0.294 127 Y C 2.208 177.916 175.900 -0.319 0.000 1.141 127 Y CA 1.124 58.852 58.100 -0.620 0.000 1.308 127 Y CB -0.690 37.149 38.460 -1.034 0.000 1.002 127 Y HN 0.313 nan 8.280 nan 0.000 0.551 128 T N -2.434 112.068 114.554 -0.087 0.000 3.188 128 T HA 0.519 4.871 4.350 0.004 0.000 0.250 128 T C 0.833 175.740 174.700 0.346 0.000 1.077 128 T CA -0.016 62.184 62.100 0.166 0.000 0.967 128 T CB -0.619 68.329 68.868 0.132 0.000 1.006 128 T HN 0.205 nan 8.240 nan 0.000 0.552 129 A N 1.874 124.814 122.820 0.201 0.000 2.540 129 A HA 0.528 4.851 4.320 0.004 0.000 0.239 129 A C -0.021 177.703 177.584 0.232 0.000 1.061 129 A CA -0.400 51.723 52.037 0.143 0.000 0.758 129 A CB -0.523 18.532 19.000 0.091 0.000 0.991 129 A HN 0.771 nan 8.150 nan 0.000 0.502 130 F N -0.598 119.410 119.950 0.097 0.000 2.650 130 F HA 0.846 5.375 4.527 0.004 0.000 0.320 130 F C -0.377 175.431 175.800 0.013 0.000 1.091 130 F CA -0.886 57.135 58.000 0.035 0.000 0.962 130 F CB 1.504 40.518 39.000 0.024 0.000 1.363 130 F HN 0.309 nan 8.300 nan 0.000 0.482 131 T N 2.669 117.355 114.554 0.219 0.000 2.949 131 T HA 0.489 4.842 4.350 0.004 0.000 0.300 131 T C -0.538 174.220 174.700 0.097 0.000 0.988 131 T CA -0.329 61.808 62.100 0.060 0.000 0.993 131 T CB 1.049 69.901 68.868 -0.026 0.000 0.984 131 T HN 0.594 nan 8.240 nan 0.000 0.442 132 I N 6.437 127.071 120.570 0.107 0.000 2.379 132 I HA 0.219 4.392 4.170 0.004 0.000 0.290 132 I C -1.608 174.503 176.117 -0.010 0.000 1.063 132 I CA -2.020 59.320 61.300 0.068 0.000 1.351 132 I CB 0.798 38.861 38.000 0.105 0.000 1.410 132 I HN 0.315 nan 8.210 nan 0.000 0.505 133 P HA 0.068 nan 4.420 nan 0.000 0.273 133 P C -0.643 176.632 177.300 -0.041 0.000 1.250 133 P CA -0.313 62.759 63.100 -0.046 0.000 0.793 133 P CB 0.954 32.622 31.700 -0.054 0.000 1.011 134 S N -0.298 115.378 115.700 -0.040 0.000 2.536 134 S HA 0.521 4.993 4.470 0.004 0.000 0.298 134 S C -0.023 174.558 174.600 -0.032 0.000 1.083 134 S CA -0.988 57.190 58.200 -0.037 0.000 0.995 134 S CB 0.615 63.792 63.200 -0.037 0.000 1.058 134 S HN 0.276 nan 8.310 nan 0.000 0.488 135 I N 3.030 123.582 120.570 -0.030 0.000 2.556 135 I HA 0.157 4.330 4.170 0.004 0.000 0.284 135 I C 1.046 177.150 176.117 -0.022 0.000 1.114 135 I CA 0.178 61.462 61.300 -0.026 0.000 1.418 135 I CB -0.008 37.977 38.000 -0.025 0.000 1.394 135 I HN 0.999 nan 8.210 nan 0.000 0.552 136 N N 4.574 123.261 118.700 -0.020 0.000 2.753 136 N HA -0.296 4.446 4.740 0.004 0.000 0.251 136 N C 0.212 175.710 175.510 -0.019 0.000 1.097 136 N CA 1.379 54.419 53.050 -0.018 0.000 0.786 136 N CB -1.276 37.202 38.487 -0.015 0.000 1.137 136 N HN 0.900 nan 8.380 nan 0.000 0.566 137 N N -1.465 117.222 118.700 -0.022 0.000 2.741 137 N HA -0.243 4.499 4.740 0.004 0.000 0.251 137 N C -0.099 175.397 175.510 -0.025 0.000 1.112 137 N CA 1.141 54.177 53.050 -0.024 0.000 0.750 137 N CB -1.139 37.335 38.487 -0.022 0.000 1.119 137 N HN 0.658 nan 8.380 nan 0.000 0.561 138 E N -0.571 119.615 120.200 -0.024 0.000 2.516 138 E HA 0.024 4.376 4.350 0.004 0.000 0.199 138 E C -0.057 176.527 176.600 -0.027 0.000 1.069 138 E CA 0.752 57.138 56.400 -0.023 0.000 0.876 138 E CB 0.286 29.973 29.700 -0.021 0.000 0.843 138 E HN 0.284 nan 8.360 nan 0.000 0.530 139 T N 0.645 115.180 114.554 -0.032 0.000 2.942 139 T HA 0.203 4.555 4.350 0.004 0.000 0.327 139 T C -2.777 171.896 174.700 -0.045 0.000 1.360 139 T CA -1.298 60.779 62.100 -0.038 0.000 1.055 139 T CB 1.904 70.749 68.868 -0.038 0.000 1.261 139 T HN -0.139 nan 8.240 nan 0.000 0.485 140 P HA 0.306 nan 4.420 nan 0.000 0.275 140 P C 0.427 177.683 177.300 -0.073 0.000 1.228 140 P CA -0.172 62.891 63.100 -0.062 0.000 0.786 140 P CB 0.357 32.016 31.700 -0.068 0.000 0.927 141 G N 2.246 111.001 108.800 -0.075 0.000 2.720 141 G HA2 0.207 4.169 3.960 0.004 0.000 0.237 141 G HA3 0.207 4.169 3.960 0.004 0.000 0.237 141 G C -0.089 174.736 174.900 -0.125 0.000 1.239 141 G CA -0.572 44.478 45.100 -0.083 0.000 0.847 141 G HN 0.470 nan 8.290 nan 0.000 0.593 142 I N 1.593 122.081 120.570 -0.138 0.000 2.307 142 I HA 0.262 4.434 4.170 0.004 0.000 0.289 142 I C 0.460 176.340 176.117 -0.394 0.000 1.021 142 I CA -0.463 60.682 61.300 -0.258 0.000 1.224 142 I CB 0.887 38.771 38.000 -0.193 0.000 1.376 142 I HN 0.233 nan 8.210 nan 0.000 0.470 143 R N 5.889 126.100 120.500 -0.482 0.000 2.404 143 R HA 0.590 4.932 4.340 0.004 0.000 0.291 143 R C -1.267 174.555 176.300 -0.797 0.000 1.025 143 R CA -0.613 55.181 56.100 -0.510 0.000 0.991 143 R CB 1.497 31.609 30.300 -0.314 0.000 1.053 143 R HN 0.414 nan 8.270 nan 0.000 0.479 144 Y N -0.240 119.671 120.300 -0.649 0.000 2.677 144 Y HA 0.287 4.839 4.550 0.004 0.000 0.334 144 Y C -0.056 175.475 175.900 -0.615 0.000 1.154 144 Y CA -0.905 56.774 58.100 -0.702 0.000 1.070 144 Y CB 1.980 39.807 38.460 -1.054 0.000 1.294 144 Y HN 0.489 nan 8.280 nan 0.000 0.475 145 Q N -0.603 119.115 119.800 -0.137 0.000 2.482 145 Q HA 0.529 4.872 4.340 0.004 0.000 0.286 145 Q C -2.208 173.858 176.000 0.110 0.000 1.007 145 Q CA -1.116 54.710 55.803 0.039 0.000 0.801 145 Q CB 2.238 30.984 28.738 0.015 0.000 1.455 145 Q HN 0.593 nan 8.270 nan 0.000 0.398 146 Y N 0.763 121.129 120.300 0.109 0.000 2.316 146 Y HA 0.292 4.844 4.550 0.004 0.000 0.324 146 Y C 0.569 176.501 175.900 0.053 0.000 1.267 146 Y CA 0.112 58.276 58.100 0.106 0.000 1.311 146 Y CB 1.507 40.033 38.460 0.110 0.000 1.267 146 Y HN 0.800 nan 8.280 nan 0.000 0.516 147 N N -0.537 118.304 118.700 0.236 0.000 2.397 147 N HA 0.113 4.856 4.740 0.004 0.000 0.190 147 N C -0.812 174.806 175.510 0.180 0.000 1.099 147 N CA 0.063 53.206 53.050 0.155 0.000 0.876 147 N CB 0.846 39.398 38.487 0.108 0.000 1.143 147 N HN 0.326 nan 8.380 nan 0.000 0.468 148 V N -0.530 119.542 119.914 0.262 0.000 2.850 148 V HA 0.481 4.603 4.120 0.004 0.000 0.315 148 V C 0.157 176.379 176.094 0.212 0.000 1.064 148 V CA -1.345 61.103 62.300 0.247 0.000 0.979 148 V CB 1.181 33.191 31.823 0.312 0.000 1.039 148 V HN -0.016 nan 8.190 nan 0.000 0.452 149 L N 4.059 125.370 121.223 0.147 0.000 2.601 149 L HA 0.240 4.582 4.340 0.004 0.000 0.277 149 L C -1.950 174.918 176.870 -0.003 0.000 1.219 149 L CA -0.760 54.123 54.840 0.072 0.000 0.915 149 L CB 0.132 42.238 42.059 0.079 0.000 1.160 149 L HN 0.575 nan 8.230 nan 0.000 0.494 150 P HA 0.182 nan 4.420 nan 0.000 0.292 150 P C -1.364 175.854 177.300 -0.137 0.000 1.283 150 P CA -0.823 61.955 63.100 -0.537 0.000 0.835 150 P CB 1.091 31.968 31.700 -1.371 0.000 1.017 151 Q N 0.726 120.584 119.800 0.097 0.000 2.364 151 Q HA 0.377 4.720 4.340 0.004 0.000 0.267 151 Q C 1.168 177.344 176.000 0.292 0.000 0.999 151 Q CA 0.542 56.483 55.803 0.231 0.000 0.886 151 Q CB -0.042 28.850 28.738 0.257 0.000 1.243 151 Q HN 0.879 nan 8.270 nan 0.000 0.415 152 G N 1.241 110.204 108.800 0.273 0.000 2.195 152 G HA2 -0.259 3.703 3.960 0.004 0.000 0.246 152 G HA3 -0.259 3.703 3.960 0.004 0.000 0.246 152 G C -0.605 174.548 174.900 0.423 0.000 0.984 152 G CA -0.086 45.254 45.100 0.400 0.000 0.633 152 G HN 0.665 nan 8.290 nan 0.000 0.525 153 W N 2.535 123.755 121.300 -0.134 0.000 2.381 153 W HA 0.621 5.283 4.660 0.004 0.000 0.329 153 W C 1.508 177.895 176.519 -0.220 0.000 1.157 153 W CA -0.668 56.456 57.345 -0.368 0.000 1.240 153 W CB 0.959 29.969 29.460 -0.749 0.000 1.199 153 W HN 0.178 nan 8.180 nan 0.000 0.579 154 K N 2.356 122.412 120.400 -0.574 0.000 2.217 154 K HA 0.042 4.364 4.320 0.004 0.000 0.202 154 K C 1.591 177.699 176.600 -0.821 0.000 1.051 154 K CA 1.572 57.529 56.287 -0.551 0.000 0.952 154 K CB -0.462 31.853 32.500 -0.308 0.000 0.736 154 K HN 0.603 nan 8.250 nan 0.000 0.453 155 G N 0.527 108.281 108.800 -1.743 0.000 2.511 155 G HA2 -0.137 3.825 3.960 0.004 0.000 0.217 155 G HA3 -0.137 3.825 3.960 0.004 0.000 0.217 155 G C 1.259 175.504 174.900 -1.093 0.000 1.133 155 G CA 0.401 44.502 45.100 -1.665 0.000 0.792 155 G HN 0.324 nan 8.290 nan 0.000 0.539 156 S N 1.492 116.684 115.700 -0.846 0.000 2.368 156 S HA -0.074 4.398 4.470 0.004 0.000 0.225 156 S C 0.261 174.399 174.600 -0.771 0.000 1.030 156 S CA 1.533 59.292 58.200 -0.734 0.000 0.999 156 S CB -0.642 61.957 63.200 -1.000 0.000 0.844 156 S HN 0.435 nan 8.310 nan 0.000 0.459 157 P HA 0.115 nan 4.420 nan 0.000 0.225 157 P C 1.074 178.334 177.300 -0.067 0.000 1.156 157 P CA 1.028 64.073 63.100 -0.092 0.000 0.787 157 P CB 0.065 31.718 31.700 -0.077 0.000 0.802 158 A N 1.018 123.669 122.820 -0.282 0.000 1.831 158 A HA -0.030 4.292 4.320 0.004 0.000 0.213 158 A C 2.239 179.646 177.584 -0.294 0.000 1.223 158 A CA 0.872 52.712 52.037 -0.329 0.000 0.604 158 A CB -1.496 17.114 19.000 -0.649 0.000 0.878 158 A HN 0.036 nan 8.150 nan 0.000 0.450 159 I N -1.408 118.921 120.570 -0.401 0.000 2.761 159 I HA -0.210 3.962 4.170 0.004 0.000 0.266 159 I C 1.700 177.806 176.117 -0.019 0.000 1.239 159 I CA 1.319 62.474 61.300 -0.242 0.000 1.451 159 I CB -0.190 37.672 38.000 -0.229 0.000 1.096 159 I HN 0.459 nan 8.210 nan 0.000 0.465 160 F N 0.317 120.196 119.950 -0.117 0.000 2.688 160 F HA 0.139 4.668 4.527 0.004 0.000 0.310 160 F C 1.947 177.720 175.800 -0.046 0.000 1.098 160 F CA -0.203 57.784 58.000 -0.021 0.000 1.228 160 F CB 0.103 39.190 39.000 0.145 0.000 1.042 160 F HN -0.147 nan 8.300 nan 0.000 0.557 161 Q N 0.608 120.373 119.800 -0.058 0.000 2.030 161 Q HA -0.194 4.148 4.340 0.004 0.000 0.204 161 Q C 2.529 178.395 176.000 -0.223 0.000 0.986 161 Q CA 2.464 58.205 55.803 -0.104 0.000 0.843 161 Q CB -0.698 27.991 28.738 -0.081 0.000 0.904 161 Q HN 0.407 nan 8.270 nan 0.000 0.420 162 S N -0.917 114.655 115.700 -0.215 0.000 2.380 162 S HA -0.251 4.222 4.470 0.004 0.000 0.229 162 S C 1.956 176.366 174.600 -0.318 0.000 1.050 162 S CA 2.283 60.355 58.200 -0.214 0.000 1.100 162 S CB -0.679 62.420 63.200 -0.168 0.000 0.984 162 S HN 0.569 nan 8.310 nan 0.000 0.434 163 S N 0.732 116.118 115.700 -0.524 0.000 2.428 163 S HA 0.036 4.508 4.470 0.004 0.000 0.230 163 S C 1.743 175.828 174.600 -0.859 0.000 1.014 163 S CA 1.227 59.007 58.200 -0.700 0.000 0.957 163 S CB -0.368 62.292 63.200 -0.899 0.000 0.784 163 S HN 0.594 nan 8.310 nan 0.000 0.499 164 M N 2.357 121.428 119.600 -0.883 0.000 2.160 164 M HA -0.000 4.482 4.480 0.004 0.000 0.264 164 M C 2.283 178.391 176.300 -0.321 0.000 1.073 164 M CA 1.777 56.771 55.300 -0.510 0.000 1.142 164 M CB -1.379 31.121 32.600 -0.166 0.000 1.358 164 M HN 0.261 nan 8.290 nan 0.000 0.422 165 T N -0.264 114.140 114.554 -0.249 0.000 2.684 165 T HA -0.233 4.120 4.350 0.004 0.000 0.267 165 T C 1.970 176.563 174.700 -0.177 0.000 1.036 165 T CA 2.269 64.272 62.100 -0.163 0.000 1.148 165 T CB -0.386 68.413 68.868 -0.115 0.000 0.863 165 T HN 0.534 nan 8.240 nan 0.000 0.436 166 K N 0.515 120.787 120.400 -0.212 0.000 2.059 166 K HA -0.155 4.167 4.320 0.004 0.000 0.212 166 K C 2.311 178.796 176.600 -0.190 0.000 1.050 166 K CA 2.175 58.360 56.287 -0.170 0.000 0.927 166 K CB -0.540 31.849 32.500 -0.185 0.000 0.714 166 K HN 0.731 nan 8.250 nan 0.000 0.447 167 I N -1.301 119.029 120.570 -0.401 0.000 3.291 167 I HA -0.081 4.091 4.170 0.004 0.000 0.279 167 I C 1.360 177.297 176.117 -0.300 0.000 1.294 167 I CA 0.736 61.765 61.300 -0.453 0.000 1.428 167 I CB 0.106 37.445 38.000 -1.102 0.000 1.070 167 I HN 0.108 nan 8.210 nan 0.000 0.478 168 L N 0.389 121.464 121.223 -0.246 0.000 2.253 168 L HA 0.079 4.421 4.340 0.004 0.000 0.205 168 L C 2.462 179.281 176.870 -0.086 0.000 1.078 168 L CA 0.481 55.202 54.840 -0.198 0.000 0.805 168 L CB -0.490 41.487 42.059 -0.137 0.000 0.963 168 L HN 0.207 nan 8.230 nan 0.000 0.459 169 E N 0.961 121.132 120.200 -0.048 0.000 2.063 169 E HA -0.272 4.080 4.350 0.004 0.000 0.221 169 E C -0.699 175.918 176.600 0.028 0.000 1.052 169 E CA 2.278 58.676 56.400 -0.003 0.000 0.891 169 E CB -1.368 28.335 29.700 0.005 0.000 0.792 169 E HN 0.348 nan 8.360 nan 0.000 0.482 170 P HA -0.225 nan 4.420 nan 0.000 0.219 170 P C 1.287 178.653 177.300 0.109 0.000 1.149 170 P CA 1.512 64.688 63.100 0.127 0.000 0.835 170 P CB -0.184 31.682 31.700 0.277 0.000 0.778 171 F N 0.214 120.117 119.950 -0.079 0.000 2.220 171 F HA 0.103 4.632 4.527 0.004 0.000 0.290 171 F C 2.634 178.397 175.800 -0.062 0.000 1.080 171 F CA 0.680 58.631 58.000 -0.083 0.000 1.318 171 F CB -0.324 38.562 39.000 -0.191 0.000 1.063 171 F HN -0.336 nan 8.300 nan 0.000 0.498 172 R N 0.686 121.218 120.500 0.053 0.000 2.109 172 R HA -0.140 4.202 4.340 0.004 0.000 0.227 172 R C 1.599 177.843 176.300 -0.094 0.000 1.132 172 R CA 1.596 57.688 56.100 -0.012 0.000 0.907 172 R CB -0.577 29.734 30.300 0.019 0.000 0.825 172 R HN 0.028 nan 8.270 nan 0.000 0.432 173 K N 1.483 121.851 120.400 -0.054 0.000 2.703 173 K HA -0.184 4.139 4.320 0.004 0.000 0.197 173 K C 1.279 177.830 176.600 -0.082 0.000 1.016 173 K CA 0.937 57.193 56.287 -0.053 0.000 0.981 173 K CB -0.235 32.252 32.500 -0.022 0.000 0.805 173 K HN 0.486 nan 8.250 nan 0.000 0.490 174 Q N 0.008 119.713 119.800 -0.158 0.000 2.342 174 Q HA 0.066 4.409 4.340 0.004 0.000 0.261 174 Q C 0.215 176.065 176.000 -0.251 0.000 0.841 174 Q CA 0.276 55.962 55.803 -0.195 0.000 0.969 174 Q CB 0.592 29.183 28.738 -0.245 0.000 1.136 174 Q HN 0.269 nan 8.270 nan 0.000 0.528 175 N N -0.417 118.095 118.700 -0.313 0.000 2.145 175 N HA 0.164 4.906 4.740 0.004 0.000 0.219 175 N C -2.312 173.109 175.510 -0.148 0.000 1.266 175 N CA -0.603 52.289 53.050 -0.262 0.000 0.902 175 N CB 0.568 38.819 38.487 -0.393 0.000 1.078 175 N HN 0.033 nan 8.380 nan 0.000 0.513 176 P HA -0.216 nan 4.420 nan 0.000 0.084 176 P C -0.524 176.745 177.300 -0.051 0.000 1.139 176 P CA 1.485 64.545 63.100 -0.067 0.000 0.993 176 P CB -0.310 31.356 31.700 -0.057 0.000 1.774 177 D N -1.973 118.396 120.400 -0.053 0.000 2.540 177 D HA 0.280 4.922 4.640 0.004 0.000 0.229 177 D C 0.206 176.494 176.300 -0.019 0.000 1.250 177 D CA -0.037 53.942 54.000 -0.035 0.000 0.817 177 D CB 0.385 41.164 40.800 -0.035 0.000 1.060 177 D HN 0.139 nan 8.370 nan 0.000 0.508 178 I N 0.852 121.412 120.570 -0.017 0.000 2.533 178 I HA 0.313 4.485 4.170 0.004 0.000 0.290 178 I C -0.815 175.317 176.117 0.026 0.000 1.056 178 I CA -1.021 60.291 61.300 0.021 0.000 1.057 178 I CB 2.568 40.598 38.000 0.050 0.000 1.240 178 I HN -0.365 nan 8.210 nan 0.000 0.423 179 V N 7.125 127.057 119.914 0.030 0.000 2.398 179 V HA 0.467 4.590 4.120 0.004 0.000 0.286 179 V C -0.035 176.096 176.094 0.063 0.000 1.026 179 V CA -0.463 61.851 62.300 0.023 0.000 0.868 179 V CB 1.692 33.502 31.823 -0.021 0.000 0.982 179 V HN 0.451 nan 8.190 nan 0.000 0.443 180 I N 5.352 125.968 120.570 0.078 0.000 2.382 180 I HA 0.434 4.607 4.170 0.004 0.000 0.286 180 I C -1.090 175.122 176.117 0.158 0.000 1.002 180 I CA -0.490 60.869 61.300 0.099 0.000 1.135 180 I CB 1.254 39.301 38.000 0.078 0.000 1.288 180 I HN 0.665 nan 8.210 nan 0.000 0.448 181 Y N 6.556 126.870 120.300 0.022 0.000 2.409 181 Y HA 0.445 4.997 4.550 0.004 0.000 0.343 181 Y C -0.514 175.446 175.900 0.101 0.000 0.973 181 Y CA -0.712 57.416 58.100 0.047 0.000 1.064 181 Y CB 1.737 40.214 38.460 0.029 0.000 1.207 181 Y HN 0.524 nan 8.280 nan 0.000 0.452 182 Q N 5.072 124.507 119.800 -0.608 0.000 2.274 182 Q HA 0.371 4.713 4.340 0.004 0.000 0.260 182 Q C -2.300 173.349 176.000 -0.585 0.000 0.974 182 Q CA -0.808 54.722 55.803 -0.455 0.000 0.876 182 Q CB 1.786 30.435 28.738 -0.149 0.000 1.297 182 Q HN 0.800 nan 8.270 nan 0.000 0.446 183 Y N 5.484 125.581 120.300 -0.338 0.000 2.396 183 Y HA 0.271 4.824 4.550 0.004 0.000 0.332 183 Y C -0.134 175.794 175.900 0.048 0.000 1.034 183 Y CA -0.786 57.221 58.100 -0.154 0.000 1.057 183 Y CB 1.065 39.449 38.460 -0.126 0.000 1.220 183 Y HN 0.869 nan 8.280 nan 0.000 0.440 184 M N 1.493 120.833 119.600 -0.434 0.000 7.319 184 M HA -0.418 4.065 4.480 0.004 0.000 0.151 184 M C 0.803 177.192 176.300 0.148 0.000 0.480 184 M CA 2.069 57.291 55.300 -0.130 0.000 1.311 184 M CB -1.305 31.296 32.600 0.002 0.000 0.421 184 M HN 0.801 nan 8.290 nan 0.000 0.464 185 D N 0.896 121.455 120.400 0.264 0.000 2.311 185 D HA -0.014 4.628 4.640 0.004 0.000 0.212 185 D C 0.344 176.753 176.300 0.181 0.000 0.972 185 D CA 1.045 55.214 54.000 0.283 0.000 0.887 185 D CB -0.146 40.809 40.800 0.257 0.000 0.915 185 D HN 0.352 nan 8.370 nan 0.000 0.497 186 D N -0.302 120.237 120.400 0.231 0.000 2.437 186 D HA 0.442 5.085 4.640 0.004 0.000 0.259 186 D C -0.303 176.058 176.300 0.101 0.000 1.118 186 D CA -0.525 53.588 54.000 0.189 0.000 1.017 186 D CB 1.772 42.762 40.800 0.316 0.000 1.120 186 D HN -0.152 nan 8.370 nan 0.000 0.541 187 L N 0.622 121.889 121.223 0.074 0.000 2.476 187 L HA 0.265 4.608 4.340 0.004 0.000 0.269 187 L C -1.263 175.641 176.870 0.058 0.000 0.965 187 L CA -0.426 54.427 54.840 0.022 0.000 0.845 187 L CB 1.411 43.462 42.059 -0.012 0.000 1.259 187 L HN 0.500 nan 8.230 nan 0.000 0.403 188 C N 3.909 123.253 119.300 0.074 0.000 2.303 188 C HA 0.834 5.296 4.460 0.004 0.000 0.326 188 C C 0.053 175.114 174.990 0.119 0.000 1.285 188 C CA -1.164 57.931 59.018 0.128 0.000 1.675 188 C CB 0.552 28.411 27.740 0.200 0.000 2.289 188 C HN 0.560 nan 8.230 nan 0.000 0.512 189 V N 1.271 121.245 119.914 0.100 0.000 2.531 189 V HA 1.008 5.131 4.120 0.004 0.000 0.301 189 V C -0.063 176.104 176.094 0.122 0.000 1.034 189 V CA -0.219 62.135 62.300 0.090 0.000 0.865 189 V CB 1.265 33.116 31.823 0.046 0.000 0.995 189 V HN 1.080 nan 8.190 nan 0.000 0.424 190 G N 2.698 111.558 108.800 0.099 0.000 2.566 190 G HA2 0.793 4.756 3.960 0.004 0.000 0.311 190 G HA3 0.793 4.756 3.960 0.004 0.000 0.311 190 G C -0.611 174.340 174.900 0.085 0.000 1.322 190 G CA -0.095 45.062 45.100 0.095 0.000 0.969 190 G HN 1.593 nan 8.290 nan 0.000 0.490 191 S N -0.057 115.715 115.700 0.120 0.000 2.638 191 S HA 0.531 5.003 4.470 0.004 0.000 0.274 191 S C -0.580 174.037 174.600 0.028 0.000 1.157 191 S CA -0.721 57.534 58.200 0.092 0.000 0.826 191 S CB 2.220 65.522 63.200 0.170 0.000 1.139 191 S HN 0.321 nan 8.310 nan 0.000 0.474 192 D N 0.453 120.861 120.400 0.012 0.000 2.369 192 D HA 0.304 4.946 4.640 0.004 0.000 0.211 192 D C 0.126 176.429 176.300 0.005 0.000 1.077 192 D CA -0.136 53.855 54.000 -0.015 0.000 0.842 192 D CB -0.202 40.586 40.800 -0.021 0.000 0.947 192 D HN 0.391 nan 8.370 nan 0.000 0.509 193 L N 1.769 123.017 121.223 0.042 0.000 2.492 193 L HA 0.079 4.422 4.340 0.004 0.000 0.280 193 L C 1.097 177.995 176.870 0.046 0.000 1.240 193 L CA -0.305 54.566 54.840 0.052 0.000 0.831 193 L CB 0.189 42.297 42.059 0.081 0.000 1.100 193 L HN 0.073 nan 8.230 nan 0.000 0.505 194 E N 1.325 121.550 120.200 0.042 0.000 2.451 194 E HA -0.030 4.322 4.350 0.004 0.000 0.256 194 E C 1.066 177.701 176.600 0.058 0.000 1.294 194 E CA -0.057 56.365 56.400 0.037 0.000 1.005 194 E CB 0.414 30.135 29.700 0.036 0.000 0.990 194 E HN 0.547 nan 8.360 nan 0.000 0.505 195 I N 0.363 120.962 120.570 0.048 0.000 2.069 195 I HA -0.250 3.923 4.170 0.004 0.000 0.237 195 I C 1.919 178.102 176.117 0.109 0.000 1.053 195 I CA 2.506 63.846 61.300 0.066 0.000 1.311 195 I CB -0.840 37.196 38.000 0.059 0.000 1.030 195 I HN 0.733 nan 8.210 nan 0.000 0.398 196 G N -0.309 108.539 108.800 0.080 0.000 2.514 196 G HA2 -0.320 3.642 3.960 0.004 0.000 0.217 196 G HA3 -0.320 3.642 3.960 0.004 0.000 0.217 196 G C 1.466 176.417 174.900 0.085 0.000 1.198 196 G CA 1.002 46.146 45.100 0.074 0.000 0.780 196 G HN 0.585 nan 8.290 nan 0.000 0.565 197 Q N -0.644 119.205 119.800 0.082 0.000 2.045 197 Q HA -0.230 4.112 4.340 0.004 0.000 0.206 197 Q C 2.248 178.307 176.000 0.099 0.000 0.991 197 Q CA 1.807 57.656 55.803 0.077 0.000 0.851 197 Q CB -0.387 28.391 28.738 0.067 0.000 0.911 197 Q HN 0.770 nan 8.270 nan 0.000 0.418 198 H N 0.751 119.839 119.070 0.030 0.000 2.265 198 H HA -0.150 4.409 4.556 0.004 0.000 0.293 198 H C 2.073 177.426 175.328 0.041 0.000 1.089 198 H CA 2.302 58.369 56.048 0.031 0.000 1.244 198 H CB 0.147 29.915 29.762 0.009 0.000 1.355 198 H HN 0.095 nan 8.280 nan 0.000 0.485 199 R N -0.701 119.875 120.500 0.125 0.000 2.073 199 R HA -0.108 4.234 4.340 0.004 0.000 0.234 199 R C 2.584 178.891 176.300 0.011 0.000 1.134 199 R CA 1.920 58.053 56.100 0.055 0.000 0.952 199 R CB -0.804 29.556 30.300 0.101 0.000 0.850 199 R HN 0.593 nan 8.270 nan 0.000 0.433 200 T N 0.076 114.652 114.554 0.036 0.000 2.778 200 T HA -0.161 4.192 4.350 0.004 0.000 0.269 200 T C 1.657 176.379 174.700 0.037 0.000 1.050 200 T CA 1.414 63.535 62.100 0.035 0.000 1.137 200 T CB -0.131 68.763 68.868 0.042 0.000 0.860 200 T HN 0.268 nan 8.240 nan 0.000 0.468 201 K N 0.172 120.590 120.400 0.030 0.000 2.228 201 K HA 0.200 4.523 4.320 0.004 0.000 0.202 201 K C 2.175 178.801 176.600 0.044 0.000 1.051 201 K CA 0.419 56.755 56.287 0.082 0.000 0.960 201 K CB -0.085 32.462 32.500 0.078 0.000 0.743 201 K HN 0.244 nan 8.250 nan 0.000 0.458 202 I N 1.656 122.177 120.570 -0.082 0.000 2.133 202 I HA -0.215 3.958 4.170 0.004 0.000 0.238 202 I C 2.383 178.443 176.117 -0.096 0.000 1.074 202 I CA 1.435 62.651 61.300 -0.139 0.000 1.342 202 I CB -0.794 37.118 38.000 -0.148 0.000 1.053 202 I HN 0.229 nan 8.210 nan 0.000 0.404 203 E N 0.866 121.042 120.200 -0.041 0.000 2.130 203 E HA -0.275 4.077 4.350 0.004 0.000 0.196 203 E C 2.052 178.645 176.600 -0.012 0.000 0.998 203 E CA 1.302 57.691 56.400 -0.019 0.000 0.806 203 E CB -0.127 29.577 29.700 0.006 0.000 0.738 203 E HN 0.476 nan 8.360 nan 0.000 0.459 204 E N 0.240 120.451 120.200 0.018 0.000 2.085 204 E HA -0.182 4.171 4.350 0.004 0.000 0.194 204 E C 2.359 178.955 176.600 -0.006 0.000 0.994 204 E CA 0.832 57.277 56.400 0.074 0.000 0.801 204 E CB -0.133 29.683 29.700 0.193 0.000 0.743 204 E HN 0.239 nan 8.360 nan 0.000 0.453 205 L N 0.504 121.583 121.223 -0.239 0.000 2.005 205 L HA -0.166 4.176 4.340 0.004 0.000 0.207 205 L C 2.656 179.387 176.870 -0.231 0.000 1.072 205 L CA 1.138 55.630 54.840 -0.580 0.000 0.744 205 L CB -0.255 41.292 42.059 -0.854 0.000 0.895 205 L HN 0.149 nan 8.230 nan 0.000 0.433 206 R N -0.330 120.085 120.500 -0.141 0.000 2.117 206 R HA -0.202 4.141 4.340 0.004 0.000 0.243 206 R C 2.154 178.462 176.300 0.013 0.000 1.143 206 R CA 1.274 57.341 56.100 -0.055 0.000 0.968 206 R CB -0.410 29.868 30.300 -0.037 0.000 0.863 206 R HN 0.531 nan 8.270 nan 0.000 0.444 207 Q N -0.437 119.379 119.800 0.027 0.000 2.096 207 Q HA -0.185 4.157 4.340 0.004 0.000 0.204 207 Q C 2.051 178.119 176.000 0.113 0.000 0.982 207 Q CA 1.323 57.162 55.803 0.061 0.000 0.850 207 Q CB -0.674 28.099 28.738 0.058 0.000 0.901 207 Q HN 0.504 nan 8.270 nan 0.000 0.422 208 H N 0.741 119.832 119.070 0.036 0.000 2.290 208 H HA -0.058 4.500 4.556 0.004 0.000 0.298 208 H C 2.162 177.598 175.328 0.180 0.000 1.087 208 H CA 1.448 57.562 56.048 0.109 0.000 1.291 208 H CB -0.137 29.651 29.762 0.044 0.000 1.369 208 H HN 0.162 nan 8.280 nan 0.000 0.492 209 L N -0.022 121.357 121.223 0.260 0.000 2.012 209 L HA -0.216 4.127 4.340 0.004 0.000 0.210 209 L C 2.839 179.855 176.870 0.243 0.000 1.073 209 L CA 0.782 55.736 54.840 0.189 0.000 0.748 209 L CB -0.520 41.561 42.059 0.037 0.000 0.891 209 L HN 0.192 nan 8.230 nan 0.000 0.431 210 L N -0.015 121.307 121.223 0.164 0.000 2.187 210 L HA -0.189 4.153 4.340 0.004 0.000 0.213 210 L C 2.599 179.561 176.870 0.154 0.000 1.100 210 L CA 1.585 56.504 54.840 0.132 0.000 0.765 210 L CB -0.538 41.567 42.059 0.077 0.000 0.904 210 L HN 0.114 nan 8.230 nan 0.000 0.437 211 R N -1.940 118.677 120.500 0.194 0.000 2.328 211 R HA -0.107 4.235 4.340 0.004 0.000 0.207 211 R C -0.399 175.887 176.300 -0.023 0.000 1.056 211 R CA 0.540 56.669 56.100 0.047 0.000 1.016 211 R CB -0.090 30.172 30.300 -0.062 0.000 0.872 211 R HN 0.287 nan 8.270 nan 0.000 0.471 234 L N 0.289 121.610 121.223 0.164 0.000 2.375 234 L HA 0.543 4.885 4.340 0.004 0.000 0.268 234 L C -0.027 176.868 176.870 0.042 0.000 1.058 234 L CA -0.816 54.187 54.840 0.271 0.000 0.803 234 L CB 0.753 42.992 42.059 0.299 0.000 1.212 234 L HN 0.200 nan 8.230 nan 0.000 0.451 235 H N 0.031 119.131 119.070 0.049 0.000 2.538 235 H HA 0.208 4.766 4.556 0.004 0.000 0.239 235 H C -2.131 172.963 175.328 -0.390 0.000 1.401 235 H CA -1.407 54.572 56.048 -0.116 0.000 1.499 235 H CB 0.573 30.320 29.762 -0.025 0.000 1.624 235 H HN 0.280 nan 8.280 nan 0.000 0.524 236 P HA -0.153 nan 4.420 nan 0.000 0.229 236 P C -0.399 176.428 177.300 -0.789 0.000 1.147 236 P CA 1.163 63.439 63.100 -1.373 0.000 0.766 236 P CB 0.043 31.176 31.700 -0.945 0.000 0.775 237 D N -0.548 119.620 120.400 -0.386 0.000 2.896 237 D HA 0.121 4.763 4.640 0.004 0.000 0.240 237 D C 1.185 177.451 176.300 -0.057 0.000 1.193 237 D CA 0.207 54.107 54.000 -0.167 0.000 0.983 237 D CB -0.085 40.670 40.800 -0.075 0.000 1.074 237 D HN 0.192 nan 8.370 nan 0.000 0.496 238 K N -0.255 120.127 120.400 -0.030 0.000 2.503 238 K HA 0.005 4.327 4.320 0.004 0.000 0.153 238 K C -0.794 176.041 176.600 0.391 0.000 1.954 238 K CA -0.340 56.075 56.287 0.213 0.000 1.268 238 K CB 0.281 32.992 32.500 0.352 0.000 2.075 238 K HN 0.000 nan 8.250 nan 0.000 0.552 239 W N 3.377 124.715 121.300 0.063 0.000 2.238 239 W HA 0.432 5.095 4.660 0.004 0.000 0.321 239 W C 0.583 177.137 176.519 0.059 0.000 1.293 239 W CA 0.086 57.472 57.345 0.069 0.000 1.204 239 W CB 0.108 29.599 29.460 0.053 0.000 1.167 239 W HN 0.306 nan 8.180 nan 0.000 0.553 240 T N -2.289 112.441 114.554 0.294 0.000 2.671 240 T HA 0.439 4.791 4.350 0.004 0.000 0.287 240 T C -1.224 173.581 174.700 0.175 0.000 1.630 240 T CA -0.873 61.350 62.100 0.205 0.000 1.001 240 T CB 0.785 69.748 68.868 0.158 0.000 1.970 240 T HN 0.088 nan 8.240 nan 0.000 0.437 241 V N 2.396 122.403 119.914 0.154 0.000 2.472 241 V HA 0.545 4.667 4.120 0.004 0.000 0.290 241 V C -0.324 175.846 176.094 0.127 0.000 1.037 241 V CA -0.755 61.629 62.300 0.141 0.000 0.908 241 V CB 1.540 33.459 31.823 0.161 0.000 0.985 241 V HN 0.723 nan 8.190 nan 0.000 0.454 242 Q N 5.146 125.011 119.800 0.108 0.000 2.230 242 Q HA 0.417 4.759 4.340 0.004 0.000 0.248 242 Q C -2.383 173.682 176.000 0.108 0.000 0.915 242 Q CA -1.989 53.871 55.803 0.096 0.000 0.900 242 Q CB 1.385 30.162 28.738 0.064 0.000 1.229 242 Q HN 0.487 nan 8.270 nan 0.000 0.439 243 P HA 0.271 nan 4.420 nan 0.000 0.281 243 P C -0.603 176.694 177.300 -0.005 0.000 1.252 243 P CA -0.402 62.728 63.100 0.051 0.000 0.778 243 P CB 0.752 32.475 31.700 0.038 0.000 0.895 244 I N 4.080 124.625 120.570 -0.043 0.000 2.396 244 I HA 0.169 4.341 4.170 0.004 0.000 0.292 244 I C 0.231 176.252 176.117 -0.160 0.000 0.999 244 I CA -0.333 60.848 61.300 -0.198 0.000 1.310 244 I CB 1.536 39.288 38.000 -0.413 0.000 1.404 244 I HN 0.198 nan 8.210 nan 0.000 0.496 245 V N 5.966 125.775 119.914 -0.175 0.000 2.483 245 V HA 0.590 4.712 4.120 0.004 0.000 0.297 245 V C -0.427 175.609 176.094 -0.097 0.000 1.027 245 V CA -0.869 61.370 62.300 -0.101 0.000 0.855 245 V CB 1.157 32.944 31.823 -0.061 0.000 0.995 245 V HN 0.488 nan 8.190 nan 0.000 0.424 246 L N 5.048 126.247 121.223 -0.041 0.000 2.436 246 L HA 0.502 4.845 4.340 0.004 0.000 0.265 246 L C -1.863 175.049 176.870 0.070 0.000 1.168 246 L CA -1.513 53.341 54.840 0.023 0.000 0.815 246 L CB 0.531 42.634 42.059 0.074 0.000 1.109 246 L HN 0.444 nan 8.230 nan 0.000 0.462 247 P HA 0.128 nan 4.420 nan 0.000 0.270 247 P C -1.173 176.223 177.300 0.160 0.000 1.223 247 P CA -0.159 62.985 63.100 0.073 0.000 0.785 247 P CB 0.504 32.227 31.700 0.038 0.000 0.923 248 E N 1.223 121.422 120.200 -0.003 0.000 2.248 248 E HA 0.494 4.846 4.350 0.004 0.000 0.267 248 E C -0.711 175.757 176.600 -0.220 0.000 0.877 248 E CA -0.808 55.624 56.400 0.054 0.000 0.759 248 E CB 2.104 31.833 29.700 0.048 0.000 1.182 248 E HN 0.302 nan 8.360 nan 0.000 0.418 249 K N 1.372 121.596 120.400 -0.293 0.000 2.536 249 K HA 0.199 4.521 4.320 0.004 0.000 0.269 249 K C -0.379 176.057 176.600 -0.273 0.000 0.965 249 K CA -0.809 55.147 56.287 -0.552 0.000 0.860 249 K CB 1.896 33.591 32.500 -1.342 0.000 1.423 249 K HN 0.314 nan 8.250 nan 0.000 0.438 250 D N 0.840 121.106 120.400 -0.223 0.000 2.106 250 D HA -0.115 4.528 4.640 0.004 0.000 0.194 250 D C 0.558 176.842 176.300 -0.028 0.000 0.988 250 D CA 1.674 55.622 54.000 -0.087 0.000 0.845 250 D CB 0.038 40.786 40.800 -0.086 0.000 0.990 250 D HN 0.536 nan 8.370 nan 0.000 0.448 251 S N -1.482 114.168 115.700 -0.083 0.000 2.566 251 S HA 0.586 5.059 4.470 0.004 0.000 0.298 251 S C -1.275 173.297 174.600 -0.048 0.000 1.083 251 S CA -0.996 57.232 58.200 0.046 0.000 0.978 251 S CB 1.518 64.740 63.200 0.036 0.000 1.073 251 S HN 0.170 nan 8.310 nan 0.000 0.491 252 W N 1.268 122.567 121.300 -0.002 0.000 2.606 252 W HA 0.610 5.273 4.660 0.004 0.000 0.332 252 W C 0.540 177.059 176.519 -0.000 0.000 1.052 252 W CA -0.516 56.828 57.345 -0.001 0.000 1.223 252 W CB 1.604 31.064 29.460 0.000 0.000 1.383 252 W HN 0.888 nan 8.180 nan 0.000 0.524 253 T N -2.159 112.519 114.554 0.205 0.000 2.912 253 T HA 0.334 4.687 4.350 0.004 0.000 0.280 253 T C 0.823 175.603 174.700 0.133 0.000 0.989 253 T CA -0.752 61.423 62.100 0.126 0.000 0.995 253 T CB 1.203 70.111 68.868 0.066 0.000 1.077 253 T HN 0.216 nan 8.240 nan 0.000 0.531 254 V N 1.635 121.601 119.914 0.085 0.000 2.282 254 V HA -0.243 3.880 4.120 0.004 0.000 0.249 254 V C 2.908 179.046 176.094 0.074 0.000 1.057 254 V CA 2.412 64.752 62.300 0.068 0.000 1.032 254 V CB -1.114 30.735 31.823 0.044 0.000 0.645 254 V HN 1.028 nan 8.190 nan 0.000 0.447 255 N N -0.177 118.563 118.700 0.067 0.000 2.069 255 N HA -0.229 4.513 4.740 0.004 0.000 0.191 255 N C 1.588 177.154 175.510 0.094 0.000 1.031 255 N CA 1.862 54.950 53.050 0.063 0.000 0.852 255 N CB -0.140 38.373 38.487 0.044 0.000 1.018 255 N HN 0.466 nan 8.380 nan 0.000 0.423 256 D N 1.098 121.575 120.400 0.128 0.000 2.106 256 D HA -0.158 4.484 4.640 0.004 0.000 0.191 256 D C 2.079 178.542 176.300 0.273 0.000 0.997 256 D CA 1.023 55.147 54.000 0.207 0.000 0.834 256 D CB -0.418 40.552 40.800 0.283 0.000 0.956 256 D HN 0.417 nan 8.370 nan 0.000 0.448 257 I N 0.743 121.455 120.570 0.237 0.000 2.226 257 I HA -0.271 3.901 4.170 0.004 0.000 0.245 257 I C 2.508 178.671 176.117 0.077 0.000 1.100 257 I CA 0.975 62.346 61.300 0.118 0.000 1.374 257 I CB -0.267 37.754 38.000 0.035 0.000 1.057 257 I HN 0.034 nan 8.210 nan 0.000 0.413 258 Q N 0.832 120.677 119.800 0.075 0.000 2.061 258 Q HA -0.225 4.117 4.340 0.004 0.000 0.204 258 Q C 2.259 178.298 176.000 0.065 0.000 0.984 258 Q CA 1.458 57.294 55.803 0.055 0.000 0.846 258 Q CB -0.149 28.617 28.738 0.047 0.000 0.902 258 Q HN 0.499 nan 8.270 nan 0.000 0.421 259 K N 0.468 120.917 120.400 0.082 0.000 2.026 259 K HA -0.161 4.161 4.320 0.004 0.000 0.208 259 K C 2.182 178.845 176.600 0.105 0.000 1.048 259 K CA 0.915 57.252 56.287 0.083 0.000 0.929 259 K CB -0.340 32.208 32.500 0.080 0.000 0.713 259 K HN 0.081 nan 8.250 nan 0.000 0.439 260 L N 1.462 122.765 121.223 0.133 0.000 1.990 260 L HA -0.207 4.135 4.340 0.004 0.000 0.213 260 L C 2.194 179.126 176.870 0.104 0.000 1.072 260 L CA 1.515 56.440 54.840 0.142 0.000 0.755 260 L CB -0.479 41.669 42.059 0.148 0.000 0.889 260 L HN -0.090 nan 8.230 nan 0.000 0.432 261 V N 0.001 119.954 119.914 0.064 0.000 2.332 261 V HA -0.260 3.863 4.120 0.004 0.000 0.248 261 V C 2.525 178.654 176.094 0.059 0.000 1.055 261 V CA 1.926 64.250 62.300 0.041 0.000 1.038 261 V CB -1.357 30.477 31.823 0.018 0.000 0.651 261 V HN 0.685 nan 8.190 nan 0.000 0.450 262 G N -0.939 107.903 108.800 0.071 0.000 2.422 262 G HA2 -0.213 3.749 3.960 0.004 0.000 0.218 262 G HA3 -0.213 3.749 3.960 0.004 0.000 0.218 262 G C 1.677 176.648 174.900 0.119 0.000 1.140 262 G CA 0.697 45.843 45.100 0.077 0.000 0.775 262 G HN 0.456 nan 8.290 nan 0.000 0.545 263 K N -0.244 120.250 120.400 0.156 0.000 2.062 263 K HA 0.205 4.527 4.320 0.004 0.000 0.205 263 K C 2.438 179.193 176.600 0.258 0.000 1.051 263 K CA 0.460 56.906 56.287 0.266 0.000 0.941 263 K CB -0.221 32.487 32.500 0.347 0.000 0.719 263 K HN 0.217 nan 8.250 nan 0.000 0.440 264 L N 0.790 122.134 121.223 0.201 0.000 2.056 264 L HA -0.187 4.156 4.340 0.004 0.000 0.207 264 L C 2.209 179.073 176.870 -0.011 0.000 1.078 264 L CA 1.129 56.038 54.840 0.114 0.000 0.749 264 L CB -0.464 41.651 42.059 0.093 0.000 0.901 264 L HN 0.257 nan 8.230 nan 0.000 0.433 265 N N -0.431 118.277 118.700 0.014 0.000 2.166 265 N HA -0.270 4.472 4.740 0.004 0.000 0.186 265 N C 1.674 177.140 175.510 -0.073 0.000 1.019 265 N CA 1.402 54.434 53.050 -0.030 0.000 0.856 265 N CB -0.241 38.249 38.487 0.005 0.000 0.993 265 N HN 0.366 nan 8.380 nan 0.000 0.426 266 W N 1.000 122.172 121.300 -0.212 0.000 2.379 266 W HA 0.092 4.755 4.660 0.005 0.000 0.307 266 W C 2.181 178.406 176.519 -0.489 0.000 1.200 266 W CA 1.837 59.009 57.345 -0.288 0.000 1.297 266 W CB -0.649 28.672 29.460 -0.232 0.000 1.140 266 W HN 0.110 nan 8.180 nan 0.000 0.507 267 A N 0.169 122.690 122.820 -0.498 0.000 2.131 267 A HA -0.201 4.122 4.320 0.004 0.000 0.220 267 A C 1.939 179.169 177.584 -0.590 0.000 1.158 267 A CA 2.040 53.535 52.037 -0.903 0.000 0.665 267 A CB -1.391 16.932 19.000 -1.128 0.000 0.795 267 A HN 0.394 nan 8.150 nan 0.000 0.460 268 S N -0.711 114.728 115.700 -0.435 0.000 2.603 268 S HA -0.098 4.374 4.470 0.004 0.000 0.229 268 S C 1.391 175.704 174.600 -0.478 0.000 0.972 268 S CA 0.884 58.889 58.200 -0.326 0.000 0.935 268 S CB -0.305 62.763 63.200 -0.220 0.000 0.769 268 S HN 0.724 nan 8.310 nan 0.000 0.536 269 Q N 0.072 119.398 119.800 -0.790 0.000 2.451 269 Q HA 0.309 4.652 4.340 0.004 0.000 0.206 269 Q C 1.483 176.872 176.000 -1.018 0.000 0.947 269 Q CA 0.636 55.831 55.803 -1.014 0.000 0.937 269 Q CB -0.115 27.638 28.738 -1.642 0.000 1.025 269 Q HN 0.652 nan 8.270 nan 0.000 0.511 270 I N -1.741 118.337 120.570 -0.821 0.000 3.300 270 I HA -0.004 4.168 4.170 0.004 0.000 0.279 270 I C -0.247 175.473 176.117 -0.662 0.000 1.172 270 I CA 0.297 61.181 61.300 -0.694 0.000 1.431 270 I CB 0.689 38.289 38.000 -0.665 0.000 1.240 270 I HN 0.006 nan 8.210 nan 0.000 0.453 271 Y N 1.123 121.257 120.300 -0.277 0.000 2.555 271 Y HA 0.330 4.882 4.550 0.004 0.000 0.326 271 Y C -2.022 173.762 175.900 -0.192 0.000 0.984 271 Y CA -2.267 55.721 58.100 -0.187 0.000 1.298 271 Y CB 0.491 38.875 38.460 -0.126 0.000 1.094 271 Y HN -0.098 nan 8.280 nan 0.000 0.500 272 P HA -0.108 nan 4.420 nan 0.000 0.225 272 P C 1.533 178.804 177.300 -0.048 0.000 1.148 272 P CA 1.331 64.378 63.100 -0.088 0.000 0.779 272 P CB 0.423 32.066 31.700 -0.095 0.000 0.780 273 G N -0.986 107.808 108.800 -0.011 0.000 2.744 273 G HA2 -0.021 3.941 3.960 0.004 0.000 0.211 273 G HA3 -0.021 3.941 3.960 0.004 0.000 0.211 273 G C 0.577 175.459 174.900 -0.029 0.000 1.143 273 G CA -0.145 44.944 45.100 -0.018 0.000 0.788 273 G HN 0.239 nan 8.290 nan 0.000 0.534 274 I N 0.847 121.402 120.570 -0.025 0.000 2.556 274 I HA 0.214 4.386 4.170 0.004 0.000 0.284 274 I C -0.040 176.049 176.117 -0.046 0.000 1.114 274 I CA 0.375 61.653 61.300 -0.036 0.000 1.418 274 I CB 1.006 38.990 38.000 -0.027 0.000 1.394 274 I HN -0.041 nan 8.210 nan 0.000 0.552 275 K N 4.784 125.159 120.400 -0.042 0.000 2.464 275 K HA 0.431 4.753 4.320 0.004 0.000 0.253 275 K C -0.187 176.388 176.600 -0.043 0.000 0.933 275 K CA -0.621 55.639 56.287 -0.045 0.000 0.801 275 K CB 2.742 35.216 32.500 -0.043 0.000 1.271 275 K HN 0.452 nan 8.250 nan 0.000 0.430 276 V N -0.767 119.122 119.914 -0.042 0.000 3.159 276 V HA 0.229 4.351 4.120 0.004 0.000 0.333 276 V C 1.465 177.533 176.094 -0.043 0.000 1.424 276 V CA -0.155 62.120 62.300 -0.042 0.000 1.125 276 V CB 0.189 31.994 31.823 -0.030 0.000 1.075 276 V HN 0.782 nan 8.190 nan 0.000 0.482 277 R N 0.480 120.954 120.500 -0.042 0.000 2.070 277 R HA -0.123 4.219 4.340 0.004 0.000 0.233 277 R C 2.222 178.497 176.300 -0.042 0.000 1.137 277 R CA 2.239 58.316 56.100 -0.039 0.000 0.945 277 R CB -0.046 30.232 30.300 -0.036 0.000 0.845 277 R HN 0.542 nan 8.270 nan 0.000 0.430 278 Q N 0.499 120.269 119.800 -0.050 0.000 2.119 278 Q HA -0.106 4.237 4.340 0.004 0.000 0.201 278 Q C 2.277 178.236 176.000 -0.068 0.000 0.972 278 Q CA 1.155 56.925 55.803 -0.056 0.000 0.847 278 Q CB -0.198 28.503 28.738 -0.061 0.000 0.903 278 Q HN 0.416 nan 8.270 nan 0.000 0.433 279 L N -0.550 120.625 121.223 -0.080 0.000 2.027 279 L HA -0.179 4.163 4.340 0.004 0.000 0.206 279 L C 2.584 179.415 176.870 -0.065 0.000 1.074 279 L CA 0.890 55.672 54.840 -0.096 0.000 0.745 279 L CB -0.559 41.434 42.059 -0.109 0.000 0.898 279 L HN 0.194 nan 8.230 nan 0.000 0.433 280 C N -0.037 119.235 119.300 -0.047 0.000 2.419 280 C HA -0.145 4.317 4.460 0.004 0.000 0.281 280 C C 2.669 177.642 174.990 -0.027 0.000 1.336 280 C CA 0.693 59.693 59.018 -0.031 0.000 1.770 280 C CB -0.814 26.911 27.740 -0.025 0.000 1.929 280 C HN 0.396 nan 8.230 nan 0.000 0.509 281 K N 0.391 120.772 120.400 -0.032 0.000 2.442 281 K HA 0.016 4.338 4.320 0.004 0.000 0.198 281 K C 1.409 177.994 176.600 -0.025 0.000 1.042 281 K CA 0.818 57.089 56.287 -0.027 0.000 0.958 281 K CB -0.077 32.406 32.500 -0.029 0.000 0.766 281 K HN 0.546 nan 8.250 nan 0.000 0.474 282 L N -0.001 121.203 121.223 -0.032 0.000 2.509 282 L HA -0.014 4.328 4.340 0.004 0.000 0.222 282 L C 1.083 177.944 176.870 -0.015 0.000 1.123 282 L CA 0.058 54.882 54.840 -0.027 0.000 0.856 282 L CB 0.154 42.187 42.059 -0.044 0.000 0.985 282 L HN 0.055 nan 8.230 nan 0.000 0.456 283 L N -0.230 120.984 121.223 -0.014 0.000 2.653 283 L HA 0.186 4.529 4.340 0.004 0.000 0.231 283 L C 0.945 177.814 176.870 -0.002 0.000 1.153 283 L CA 0.529 55.367 54.840 -0.004 0.000 0.933 283 L CB -0.457 41.600 42.059 -0.003 0.000 1.175 283 L HN 0.049 nan 8.230 nan 0.000 0.473 284 R N -0.604 119.893 120.500 -0.004 0.000 2.500 284 R HA 0.583 4.925 4.340 0.004 0.000 0.275 284 R C 0.409 176.709 176.300 0.000 0.000 1.051 284 R CA 0.274 56.372 56.100 -0.003 0.000 1.088 284 R CB 0.734 31.030 30.300 -0.006 0.000 1.063 284 R HN 0.205 nan 8.270 nan 0.000 0.511 285 G N 0.291 109.092 108.800 0.001 0.000 2.699 285 G HA2 -0.224 3.738 3.960 0.004 0.000 0.686 285 G HA3 -0.224 3.738 3.960 0.004 0.000 0.686 285 G C -0.338 174.565 174.900 0.005 0.000 1.301 285 G CA -0.404 44.697 45.100 0.003 0.000 0.816 285 G HN 0.634 nan 8.290 nan 0.000 0.595 286 T N -0.864 113.693 114.554 0.006 0.000 3.400 286 T HA 0.616 4.968 4.350 0.004 0.000 0.364 286 T C 0.359 175.065 174.700 0.009 0.000 1.636 286 T CA -0.325 61.779 62.100 0.007 0.000 1.211 286 T CB 0.317 69.188 68.868 0.006 0.000 1.180 286 T HN 0.669 nan 8.240 nan 0.000 0.730 287 K N 1.505 121.911 120.400 0.011 0.000 2.087 287 K HA 0.689 5.012 4.320 0.004 0.000 0.255 287 K C 0.474 177.083 176.600 0.014 0.000 0.988 287 K CA -0.899 55.396 56.287 0.013 0.000 0.915 287 K CB 1.122 33.631 32.500 0.016 0.000 1.043 287 K HN 0.604 nan 8.250 nan 0.000 0.457 288 A N 2.174 125.003 122.820 0.014 0.000 2.462 288 A HA 0.060 4.382 4.320 0.004 0.000 0.243 288 A C 1.274 178.870 177.584 0.019 0.000 1.076 288 A CA -0.201 51.845 52.037 0.014 0.000 0.773 288 A CB -0.113 18.894 19.000 0.012 0.000 1.010 288 A HN 0.843 nan 8.150 nan 0.000 0.493 289 L N 1.735 122.969 121.223 0.018 0.000 2.189 289 L HA -0.202 4.140 4.340 0.004 0.000 0.214 289 L C 2.410 179.295 176.870 0.026 0.000 1.097 289 L CA 2.073 56.927 54.840 0.023 0.000 0.764 289 L CB -0.548 41.523 42.059 0.019 0.000 0.900 289 L HN 0.994 nan 8.230 nan 0.000 0.436 290 T N -4.389 110.177 114.554 0.020 0.000 3.107 290 T HA 0.019 4.371 4.350 0.004 0.000 0.249 290 T C 0.609 175.323 174.700 0.022 0.000 1.096 290 T CA -0.309 61.803 62.100 0.019 0.000 1.012 290 T CB 0.011 68.886 68.868 0.011 0.000 0.977 290 T HN 0.253 nan 8.240 nan 0.000 0.527 291 E N 1.293 121.509 120.200 0.026 0.000 2.373 291 E HA 0.316 4.669 4.350 0.004 0.000 0.267 291 E C -0.736 175.889 176.600 0.041 0.000 1.032 291 E CA -0.519 55.898 56.400 0.028 0.000 0.889 291 E CB 0.882 30.597 29.700 0.025 0.000 0.984 291 E HN 0.042 nan 8.360 nan 0.000 0.425 292 V N 5.859 125.798 119.914 0.041 0.000 2.530 292 V HA 0.127 4.249 4.120 0.004 0.000 0.282 292 V C 0.133 176.265 176.094 0.062 0.000 1.048 292 V CA -0.211 62.124 62.300 0.059 0.000 0.997 292 V CB 0.888 32.741 31.823 0.049 0.000 0.987 292 V HN 0.570 nan 8.190 nan 0.000 0.477 293 I N 7.316 127.939 120.570 0.088 0.000 2.474 293 I HA 0.486 4.659 4.170 0.004 0.000 0.294 293 I C -2.286 173.878 176.117 0.078 0.000 1.005 293 I CA -2.523 58.818 61.300 0.068 0.000 1.113 293 I CB 2.095 40.128 38.000 0.054 0.000 1.289 293 I HN 0.451 nan 8.210 nan 0.000 0.436 294 P HA 0.369 nan 4.420 nan 0.000 0.297 294 P C -0.898 176.404 177.300 0.003 0.000 1.319 294 P CA -0.539 62.585 63.100 0.040 0.000 0.810 294 P CB 1.382 33.099 31.700 0.028 0.000 0.947 295 L N 3.034 124.249 121.223 -0.013 0.000 2.361 295 L HA 0.156 4.499 4.340 0.004 0.000 0.278 295 L C 1.137 177.976 176.870 -0.051 0.000 1.113 295 L CA -0.075 54.719 54.840 -0.076 0.000 0.849 295 L CB 0.097 42.065 42.059 -0.151 0.000 1.155 295 L HN 0.373 nan 8.230 nan 0.000 0.452 296 T N 1.837 116.357 114.554 -0.056 0.000 2.908 296 T HA -0.100 4.252 4.350 0.004 0.000 0.325 296 T C 1.216 175.890 174.700 -0.043 0.000 1.092 296 T CA -0.021 62.054 62.100 -0.042 0.000 1.125 296 T CB 0.862 69.703 68.868 -0.045 0.000 1.016 296 T HN 0.603 nan 8.240 nan 0.000 0.550 297 E N 0.848 121.030 120.200 -0.030 0.000 2.268 297 E HA -0.103 4.249 4.350 0.004 0.000 0.195 297 E C 1.710 178.290 176.600 -0.034 0.000 0.995 297 E CA 1.183 57.567 56.400 -0.027 0.000 0.836 297 E CB 0.099 29.788 29.700 -0.017 0.000 0.763 297 E HN 0.606 nan 8.360 nan 0.000 0.491 298 E N -0.216 119.962 120.200 -0.038 0.000 2.016 298 E HA -0.009 4.343 4.350 0.004 0.000 0.190 298 E C 1.959 178.524 176.600 -0.057 0.000 0.985 298 E CA 1.207 57.582 56.400 -0.041 0.000 0.802 298 E CB -0.496 29.181 29.700 -0.038 0.000 0.762 298 E HN 0.303 nan 8.360 nan 0.000 0.448 299 A N 1.033 123.810 122.820 -0.072 0.000 1.948 299 A HA -0.306 4.017 4.320 0.004 0.000 0.220 299 A C 2.130 179.643 177.584 -0.117 0.000 1.177 299 A CA 2.005 53.980 52.037 -0.103 0.000 0.636 299 A CB -0.611 18.313 19.000 -0.126 0.000 0.815 299 A HN 0.203 nan 8.150 nan 0.000 0.449 300 E N -0.329 119.812 120.200 -0.097 0.000 2.049 300 E HA -0.213 4.139 4.350 0.004 0.000 0.198 300 E C 1.835 178.397 176.600 -0.063 0.000 1.007 300 E CA 1.640 57.992 56.400 -0.082 0.000 0.809 300 E CB -0.420 29.251 29.700 -0.048 0.000 0.749 300 E HN 0.497 nan 8.360 nan 0.000 0.450 301 L N 0.970 122.164 121.223 -0.049 0.000 2.046 301 L HA -0.122 4.220 4.340 0.004 0.000 0.208 301 L C 2.269 179.112 176.870 -0.046 0.000 1.077 301 L CA 2.385 57.202 54.840 -0.039 0.000 0.747 301 L CB -0.682 41.358 42.059 -0.031 0.000 0.896 301 L HN 0.297 nan 8.230 nan 0.000 0.432 302 E N -0.408 119.758 120.200 -0.057 0.000 2.097 302 E HA -0.285 4.067 4.350 0.004 0.000 0.196 302 E C 2.284 178.846 176.600 -0.065 0.000 1.000 302 E CA 1.876 58.240 56.400 -0.060 0.000 0.804 302 E CB -0.341 29.318 29.700 -0.069 0.000 0.740 302 E HN 0.615 nan 8.360 nan 0.000 0.454 303 L N -0.026 121.146 121.223 -0.085 0.000 2.141 303 L HA -0.145 4.198 4.340 0.004 0.000 0.209 303 L C 2.457 179.300 176.870 -0.045 0.000 1.094 303 L CA 1.010 55.801 54.840 -0.083 0.000 0.763 303 L CB -0.284 41.696 42.059 -0.132 0.000 0.908 303 L HN 0.276 nan 8.230 nan 0.000 0.437 304 A N -0.465 122.331 122.820 -0.039 0.000 1.855 304 A HA -0.217 4.105 4.320 0.004 0.000 0.215 304 A C 2.090 179.657 177.584 -0.028 0.000 1.191 304 A CA 1.484 53.507 52.037 -0.024 0.000 0.613 304 A CB -0.452 18.536 19.000 -0.019 0.000 0.829 304 A HN 0.429 nan 8.150 nan 0.000 0.442 305 E N -0.066 120.114 120.200 -0.033 0.000 2.085 305 E HA -0.201 4.151 4.350 0.004 0.000 0.194 305 E C 1.782 178.353 176.600 -0.048 0.000 0.994 305 E CA 1.210 57.588 56.400 -0.036 0.000 0.801 305 E CB -0.226 29.453 29.700 -0.035 0.000 0.743 305 E HN 0.527 nan 8.360 nan 0.000 0.453 306 N N 0.808 119.480 118.700 -0.047 0.000 2.120 306 N HA -0.127 4.615 4.740 0.004 0.000 0.188 306 N C 1.718 177.191 175.510 -0.060 0.000 1.024 306 N CA 0.946 53.965 53.050 -0.052 0.000 0.852 306 N CB -0.252 38.219 38.487 -0.027 0.000 1.003 306 N HN 0.133 nan 8.380 nan 0.000 0.424 307 R N 0.548 121.025 120.500 -0.039 0.000 2.105 307 R HA -0.112 4.231 4.340 0.004 0.000 0.239 307 R C 1.938 178.204 176.300 -0.056 0.000 1.135 307 R CA 1.114 57.193 56.100 -0.035 0.000 0.967 307 R CB -0.132 30.161 30.300 -0.012 0.000 0.861 307 R HN 0.239 nan 8.270 nan 0.000 0.442 308 E N 0.933 121.100 120.200 -0.055 0.000 2.072 308 E HA -0.099 4.253 4.350 0.004 0.000 0.191 308 E C 1.760 178.303 176.600 -0.095 0.000 0.985 308 E CA 1.012 57.380 56.400 -0.054 0.000 0.801 308 E CB -0.048 29.631 29.700 -0.036 0.000 0.750 308 E HN 0.236 nan 8.360 nan 0.000 0.452 309 I N 0.239 120.724 120.570 -0.141 0.000 2.264 309 I HA -0.259 3.913 4.170 0.004 0.000 0.248 309 I C 1.665 177.521 176.117 -0.435 0.000 1.111 309 I CA 0.938 62.092 61.300 -0.242 0.000 1.382 309 I CB -0.157 37.690 38.000 -0.255 0.000 1.060 309 I HN 0.139 nan 8.210 nan 0.000 0.418 310 L N 0.326 121.320 121.223 -0.381 0.000 2.627 310 L HA -0.032 4.311 4.340 0.004 0.000 0.233 310 L C 1.935 178.721 176.870 -0.140 0.000 1.144 310 L CA 0.394 55.016 54.840 -0.363 0.000 0.892 310 L CB -0.440 41.512 42.059 -0.178 0.000 1.039 310 L HN 0.125 nan 8.230 nan 0.000 0.442 311 K N 0.187 120.527 120.400 -0.099 0.000 2.432 311 K HA 0.064 4.386 4.320 0.004 0.000 0.196 311 K C 0.014 176.628 176.600 0.024 0.000 1.038 311 K CA 0.618 56.892 56.287 -0.023 0.000 0.986 311 K CB 0.324 32.816 32.500 -0.013 0.000 0.782 311 K HN 0.373 nan 8.250 nan 0.000 0.485 312 E N -0.322 119.900 120.200 0.036 0.000 2.390 312 E HA 0.264 4.617 4.350 0.004 0.000 0.277 312 E C -2.760 173.963 176.600 0.204 0.000 0.939 312 E CA -2.312 54.157 56.400 0.114 0.000 0.769 312 E CB 1.946 31.720 29.700 0.124 0.000 1.251 312 E HN -0.185 nan 8.360 nan 0.000 0.450 313 P HA -0.034 nan 4.420 nan 0.000 0.267 313 P C -0.572 176.859 177.300 0.218 0.000 1.200 313 P CA -0.233 63.009 63.100 0.237 0.000 0.772 313 P CB 0.469 32.275 31.700 0.177 0.000 0.855 314 V N 4.039 124.023 119.914 0.117 0.000 2.655 314 V HA -0.031 4.092 4.120 0.004 0.000 0.300 314 V C 0.428 176.549 176.094 0.044 0.000 1.044 314 V CA 0.167 62.446 62.300 -0.036 0.000 1.095 314 V CB -0.447 31.159 31.823 -0.363 0.000 0.952 314 V HN 0.497 nan 8.190 nan 0.000 0.485 315 H N 4.463 123.535 119.070 0.003 0.000 2.852 315 H HA 0.334 4.893 4.556 0.004 0.000 0.362 315 H C 1.290 176.562 175.328 -0.093 0.000 1.122 315 H CA 0.264 56.301 56.048 -0.018 0.000 1.419 315 H CB 0.510 30.286 29.762 0.023 0.000 1.401 315 H HN 1.122 nan 8.280 nan 0.000 0.609 316 G N 1.605 110.388 108.800 -0.027 0.000 2.225 316 G HA2 -0.241 3.721 3.960 0.004 0.000 0.264 316 G HA3 -0.241 3.721 3.960 0.004 0.000 0.264 316 G C -0.349 174.258 174.900 -0.488 0.000 1.060 316 G CA 0.213 45.189 45.100 -0.207 0.000 0.833 316 G HN 0.465 nan 8.290 nan 0.000 0.498 317 V N 0.429 119.940 119.914 -0.672 0.000 2.357 317 V HA 0.735 4.857 4.120 0.004 0.000 0.284 317 V C -0.314 175.345 176.094 -0.724 0.000 1.018 317 V CA -0.926 61.086 62.300 -0.480 0.000 0.841 317 V CB 0.871 32.580 31.823 -0.189 0.000 0.991 317 V HN 0.287 nan 8.190 nan 0.000 0.437 318 Y N 2.572 122.921 120.300 0.082 0.000 2.545 318 Y HA 0.492 5.044 4.550 0.004 0.000 0.348 318 Y C -0.361 175.605 175.900 0.110 0.000 1.002 318 Y CA -1.494 56.675 58.100 0.115 0.000 1.039 318 Y CB 1.525 40.036 38.460 0.086 0.000 1.271 318 Y HN 0.654 nan 8.280 nan 0.000 0.467 319 Y N 2.343 122.762 120.300 0.198 0.000 2.425 319 Y HA 0.243 4.796 4.550 0.004 0.000 0.331 319 Y C -0.230 175.700 175.900 0.051 0.000 1.157 319 Y CA 0.088 58.216 58.100 0.048 0.000 1.372 319 Y CB 0.612 39.127 38.460 0.093 0.000 1.253 319 Y HN 0.592 nan 8.280 nan 0.000 0.536 320 D N 8.285 128.260 120.400 -0.708 0.000 2.453 320 D HA 0.276 4.918 4.640 0.004 0.000 0.238 320 D C -2.161 173.611 176.300 -0.880 0.000 1.088 320 D CA -2.470 51.206 54.000 -0.539 0.000 0.854 320 D CB 1.931 42.552 40.800 -0.299 0.000 1.076 320 D HN 0.362 nan 8.370 nan 0.000 0.533 321 P HA -0.153 nan 4.420 nan 0.000 0.220 321 P C 1.235 178.414 177.300 -0.202 0.000 1.144 321 P CA 1.070 63.975 63.100 -0.325 0.000 0.800 321 P CB 0.276 31.990 31.700 0.023 0.000 0.772 322 S N -2.776 112.806 115.700 -0.197 0.000 2.470 322 S HA 0.062 4.534 4.470 0.004 0.000 0.225 322 S C 0.860 175.379 174.600 -0.136 0.000 1.006 322 S CA 0.371 58.495 58.200 -0.125 0.000 0.934 322 S CB -0.410 62.733 63.200 -0.094 0.000 0.778 322 S HN 0.013 nan 8.310 nan 0.000 0.517 323 K N 2.028 122.308 120.400 -0.200 0.000 2.098 323 K HA 0.378 4.700 4.320 0.004 0.000 0.258 323 K C -0.620 175.877 176.600 -0.172 0.000 0.973 323 K CA -0.611 55.574 56.287 -0.171 0.000 0.898 323 K CB 0.614 33.006 32.500 -0.179 0.000 1.057 323 K HN 0.143 nan 8.250 nan 0.000 0.447 324 D N 1.296 121.615 120.400 -0.134 0.000 2.399 324 D HA 0.011 4.654 4.640 0.004 0.000 0.241 324 D C -0.465 175.724 176.300 -0.185 0.000 1.133 324 D CA -0.062 53.860 54.000 -0.131 0.000 0.890 324 D CB 0.732 41.462 40.800 -0.116 0.000 1.201 324 D HN 0.033 nan 8.370 nan 0.000 0.432 325 L N 3.079 124.185 121.223 -0.195 0.000 2.289 325 L HA 0.292 4.634 4.340 0.004 0.000 0.285 325 L C -0.442 176.201 176.870 -0.379 0.000 1.049 325 L CA -0.418 54.247 54.840 -0.292 0.000 0.804 325 L CB 0.939 42.846 42.059 -0.253 0.000 1.195 325 L HN 0.205 nan 8.230 nan 0.000 0.428 326 I N 3.963 124.203 120.570 -0.551 0.000 2.441 326 I HA 0.575 4.747 4.170 0.004 0.000 0.295 326 I C 0.000 175.630 176.117 -0.813 0.000 0.994 326 I CA -0.683 60.187 61.300 -0.716 0.000 1.144 326 I CB 1.507 38.930 38.000 -0.961 0.000 1.314 326 I HN 0.669 nan 8.210 nan 0.000 0.445 327 A N 5.684 128.083 122.820 -0.702 0.000 2.363 327 A HA 0.521 4.843 4.320 0.004 0.000 0.296 327 A C -0.372 176.984 177.584 -0.380 0.000 1.237 327 A CA -0.577 51.076 52.037 -0.640 0.000 0.773 327 A CB 0.875 19.174 19.000 -1.168 0.000 1.153 327 A HN 0.764 nan 8.150 nan 0.000 0.473 328 E N 2.795 122.921 120.200 -0.123 0.000 2.179 328 E HA 0.660 5.012 4.350 0.004 0.000 0.275 328 E C -1.187 175.495 176.600 0.137 0.000 0.945 328 E CA -0.438 55.992 56.400 0.049 0.000 0.792 328 E CB 1.089 30.879 29.700 0.149 0.000 1.125 328 E HN 0.661 nan 8.360 nan 0.000 0.397 329 I N 2.947 123.619 120.570 0.170 0.000 2.646 329 I HA 0.281 4.454 4.170 0.004 0.000 0.299 329 I C -0.796 175.462 176.117 0.235 0.000 1.036 329 I CA -0.916 60.527 61.300 0.239 0.000 1.074 329 I CB 2.068 40.217 38.000 0.247 0.000 1.258 329 I HN 0.439 nan 8.210 nan 0.000 0.430 330 Q N 3.960 123.920 119.800 0.266 0.000 2.356 330 Q HA 0.383 4.726 4.340 0.004 0.000 0.270 330 Q C -0.877 175.217 176.000 0.157 0.000 1.058 330 Q CA -0.815 55.100 55.803 0.187 0.000 0.802 330 Q CB 2.614 31.430 28.738 0.130 0.000 1.303 330 Q HN 0.339 nan 8.270 nan 0.000 0.444 331 K N 1.963 122.341 120.400 -0.037 0.000 2.276 331 K HA 0.139 4.461 4.320 0.004 0.000 0.285 331 K C 0.012 176.392 176.600 -0.365 0.000 1.062 331 K CA -0.064 55.903 56.287 -0.534 0.000 0.918 331 K CB 0.703 32.824 32.500 -0.632 0.000 1.055 331 K HN 0.583 nan 8.250 nan 0.000 0.477 332 Q N 2.431 121.988 119.800 -0.406 0.000 2.384 332 Q HA 0.128 4.471 4.340 0.004 0.000 0.207 332 Q C 0.488 176.352 176.000 -0.227 0.000 0.904 332 Q CA 0.566 56.239 55.803 -0.217 0.000 0.933 332 Q CB 0.899 29.569 28.738 -0.115 0.000 1.077 332 Q HN 1.007 nan 8.270 nan 0.000 0.522 333 G N 1.316 109.908 108.800 -0.346 0.000 2.690 333 G HA2 -0.204 3.758 3.960 0.004 0.000 0.686 333 G HA3 -0.204 3.758 3.960 0.004 0.000 0.686 333 G C -0.365 174.445 174.900 -0.151 0.000 1.277 333 G CA -0.355 44.610 45.100 -0.225 0.000 0.799 333 G HN 0.109 nan 8.290 nan 0.000 0.613 334 Q N -1.675 118.077 119.800 -0.079 0.000 2.481 334 Q HA -0.210 4.132 4.340 0.004 0.000 0.272 334 Q C 1.787 177.792 176.000 0.009 0.000 1.157 334 Q CA 2.895 58.688 55.803 -0.017 0.000 0.935 334 Q CB -1.857 26.867 28.738 -0.023 0.000 1.338 334 Q HN 2.986 nan 8.270 nan 0.000 0.494 335 G N -0.885 107.917 108.800 0.003 0.000 2.148 335 G HA2 -0.291 3.672 3.960 0.004 0.000 0.254 335 G HA3 -0.291 3.672 3.960 0.004 0.000 0.254 335 G C -0.008 174.966 174.900 0.124 0.000 0.981 335 G CA 0.584 45.761 45.100 0.128 0.000 0.670 335 G HN 0.265 nan 8.290 nan 0.000 0.528 336 Q N -1.146 118.592 119.800 -0.104 0.000 2.222 336 Q HA 0.716 5.058 4.340 0.004 0.000 0.252 336 Q C -0.538 175.312 176.000 -0.249 0.000 0.926 336 Q CA -0.260 55.527 55.803 -0.028 0.000 0.899 336 Q CB 1.280 30.002 28.738 -0.027 0.000 1.250 336 Q HN 0.437 nan 8.270 nan 0.000 0.441 337 W N 0.201 121.610 121.300 0.181 0.000 3.129 337 W HA 0.422 5.084 4.660 0.004 0.000 0.333 337 W C -0.376 176.282 176.519 0.232 0.000 1.141 337 W CA -0.637 56.832 57.345 0.208 0.000 1.224 337 W CB 1.352 30.969 29.460 0.261 0.000 1.393 337 W HN 0.474 nan 8.180 nan 0.000 0.499 338 T N -0.199 114.581 114.554 0.376 0.000 2.918 338 T HA 0.841 5.193 4.350 0.004 0.000 0.286 338 T C -1.134 173.755 174.700 0.315 0.000 1.026 338 T CA -0.681 61.588 62.100 0.281 0.000 1.031 338 T CB 1.875 70.832 68.868 0.148 0.000 1.046 338 T HN 0.474 nan 8.240 nan 0.000 0.479 339 Y N -0.722 119.609 120.300 0.050 0.000 2.597 339 Y HA 0.796 5.348 4.550 0.004 0.000 0.340 339 Y C -1.519 174.336 175.900 -0.075 0.000 1.097 339 Y CA -1.441 56.663 58.100 0.007 0.000 1.037 339 Y CB 1.463 39.954 38.460 0.052 0.000 1.305 339 Y HN 0.645 nan 8.280 nan 0.000 0.463 340 Q N 2.588 122.374 119.800 -0.022 0.000 2.331 340 Q HA 0.689 5.031 4.340 0.004 0.000 0.272 340 Q C -1.548 174.506 176.000 0.090 0.000 1.062 340 Q CA -0.565 55.206 55.803 -0.053 0.000 0.806 340 Q CB 3.313 32.006 28.738 -0.075 0.000 1.312 340 Q HN 0.764 nan 8.270 nan 0.000 0.431 341 I N 3.510 124.131 120.570 0.085 0.000 2.389 341 I HA 0.596 4.768 4.170 0.004 0.000 0.288 341 I C -1.103 174.994 176.117 -0.034 0.000 0.999 341 I CA -0.969 60.291 61.300 -0.067 0.000 1.129 341 I CB 0.693 38.698 38.000 0.009 0.000 1.288 341 I HN 0.685 nan 8.210 nan 0.000 0.444 342 Y N 3.235 123.426 120.300 -0.181 0.000 2.725 342 Y HA 0.466 5.018 4.550 0.004 0.000 0.333 342 Y C -0.368 175.410 175.900 -0.202 0.000 1.242 342 Y CA -0.913 57.083 58.100 -0.174 0.000 1.059 342 Y CB 1.037 39.422 38.460 -0.126 0.000 1.306 342 Y HN 0.428 nan 8.280 nan 0.000 0.454 343 Q N -0.555 119.287 119.800 0.070 0.000 2.342 343 Q HA 0.283 4.625 4.340 0.004 0.000 0.261 343 Q C -0.711 175.356 176.000 0.111 0.000 0.841 343 Q CA 0.038 55.823 55.803 -0.031 0.000 0.969 343 Q CB 1.459 30.117 28.738 -0.133 0.000 1.136 343 Q HN 0.544 nan 8.270 nan 0.000 0.528 344 E N 1.415 121.705 120.200 0.150 0.000 2.238 344 E HA 0.358 4.710 4.350 0.004 0.000 0.267 344 E C -2.657 173.871 176.600 -0.120 0.000 0.887 344 E CA -2.371 54.047 56.400 0.030 0.000 0.769 344 E CB 1.800 31.489 29.700 -0.018 0.000 1.187 344 E HN -0.117 nan 8.360 nan 0.000 0.416 345 P HA 0.025 nan 4.420 nan 0.000 0.263 345 P C -0.437 176.577 177.300 -0.476 0.000 1.195 345 P CA 0.402 63.122 63.100 -0.633 0.000 0.762 345 P CB -0.113 31.291 31.700 -0.493 0.000 0.799 346 F N 0.661 120.367 119.950 -0.407 0.000 2.840 346 F HA -0.248 4.281 4.527 0.004 0.000 0.310 346 F C 0.464 176.119 175.800 -0.243 0.000 0.688 346 F CA 0.689 58.503 58.000 -0.310 0.000 1.286 346 F CB -1.760 37.025 39.000 -0.358 0.000 1.612 346 F HN 0.348 nan 8.300 nan 0.000 0.335 347 K N 1.087 121.436 120.400 -0.086 0.000 2.679 347 K HA 0.263 4.586 4.320 0.004 0.000 0.188 347 K C -0.373 176.234 176.600 0.011 0.000 1.055 347 K CA -0.566 55.694 56.287 -0.045 0.000 1.006 347 K CB 0.563 33.033 32.500 -0.050 0.000 1.317 347 K HN -0.012 nan 8.250 nan 0.000 0.584 348 N N 1.981 120.712 118.700 0.051 0.000 2.530 348 N HA 0.122 4.864 4.740 0.004 0.000 0.273 348 N C 0.948 176.527 175.510 0.116 0.000 1.173 348 N CA -0.024 53.099 53.050 0.122 0.000 0.967 348 N CB 1.208 39.785 38.487 0.150 0.000 1.109 348 N HN 0.316 nan 8.380 nan 0.000 0.453 349 L N 0.469 121.770 121.223 0.129 0.000 2.298 349 L HA 0.175 4.517 4.340 0.004 0.000 0.209 349 L C 0.910 177.951 176.870 0.285 0.000 1.084 349 L CA 0.677 55.631 54.840 0.189 0.000 0.816 349 L CB 0.082 42.191 42.059 0.082 0.000 0.967 349 L HN 0.531 nan 8.230 nan 0.000 0.460 350 K N -0.363 120.177 120.400 0.232 0.000 2.597 350 K HA 0.389 4.712 4.320 0.004 0.000 0.282 350 K C -1.317 175.313 176.600 0.050 0.000 0.975 350 K CA -0.461 55.948 56.287 0.204 0.000 0.867 350 K CB 2.139 34.837 32.500 0.330 0.000 1.465 350 K HN -0.063 nan 8.250 nan 0.000 0.417 351 T N -1.109 113.396 114.554 -0.082 0.000 2.843 351 T HA 0.888 5.241 4.350 0.004 0.000 0.302 351 T C -0.302 174.068 174.700 -0.550 0.000 1.232 351 T CA -0.312 61.590 62.100 -0.330 0.000 1.009 351 T CB 1.868 70.671 68.868 -0.108 0.000 1.254 351 T HN 0.899 nan 8.240 nan 0.000 0.504 352 G N 0.520 108.775 108.800 -0.907 0.000 2.441 352 G HA2 0.576 4.538 3.960 0.004 0.000 0.294 352 G HA3 0.576 4.538 3.960 0.004 0.000 0.294 352 G C -2.176 172.633 174.900 -0.153 0.000 1.393 352 G CA -1.073 43.686 45.100 -0.568 0.000 0.796 352 G HN 0.783 nan 8.290 nan 0.000 0.494 353 K N -0.620 119.894 120.400 0.190 0.000 2.318 353 K HA 0.567 4.889 4.320 0.004 0.000 0.249 353 K C -1.950 174.902 176.600 0.420 0.000 0.942 353 K CA -0.878 55.587 56.287 0.297 0.000 0.808 353 K CB 3.040 35.644 32.500 0.172 0.000 1.189 353 K HN 0.549 nan 8.250 nan 0.000 0.428 354 Y N 0.511 120.988 120.300 0.295 0.000 2.386 354 Y HA 0.492 5.044 4.550 0.003 0.000 0.334 354 Y C -1.566 174.498 175.900 0.272 0.000 1.002 354 Y CA -0.621 57.618 58.100 0.231 0.000 1.068 354 Y CB 1.638 40.197 38.460 0.165 0.000 1.203 354 Y HN 0.723 nan 8.280 nan 0.000 0.443 355 A N 6.503 129.123 122.820 -0.333 0.000 2.317 355 A HA 0.664 4.986 4.320 0.004 0.000 0.327 355 A C -0.651 176.625 177.584 -0.513 0.000 1.178 355 A CA -1.053 50.861 52.037 -0.204 0.000 0.817 355 A CB 0.507 19.439 19.000 -0.113 0.000 1.189 355 A HN 0.933 nan 8.150 nan 0.000 0.489 356 R N 2.230 122.660 120.500 -0.117 0.000 2.697 356 R HA 0.297 4.639 4.340 0.004 0.000 0.265 356 R C 0.073 176.313 176.300 -0.100 0.000 1.009 356 R CA 0.110 56.188 56.100 -0.036 0.000 1.099 356 R CB 0.047 30.446 30.300 0.165 0.000 0.965 356 R HN 0.657 nan 8.270 nan 0.000 0.428 357 M N 1.172 120.750 119.600 -0.038 0.000 2.012 357 M HA 0.251 4.733 4.480 0.004 0.000 0.248 357 M C 0.673 176.976 176.300 0.005 0.000 1.238 357 M CA -0.489 54.798 55.300 -0.023 0.000 0.980 357 M CB 0.406 33.018 32.600 0.019 0.000 1.346 357 M HN 0.415 nan 8.290 nan 0.000 0.511 358 R N 0.511 121.013 120.500 0.004 0.000 2.594 358 R HA 0.181 4.524 4.340 0.004 0.000 0.272 358 R C 0.628 176.941 176.300 0.021 0.000 1.074 358 R CA 0.566 56.673 56.100 0.011 0.000 1.105 358 R CB -0.414 29.888 30.300 0.003 0.000 1.008 358 R HN 1.011 nan 8.270 nan 0.000 0.472 359 G N 0.751 109.570 108.800 0.032 0.000 2.249 359 G HA2 -0.274 3.688 3.960 0.004 0.000 0.273 359 G HA3 -0.274 3.688 3.960 0.004 0.000 0.273 359 G C 0.422 175.337 174.900 0.026 0.000 1.036 359 G CA 0.549 45.670 45.100 0.035 0.000 0.824 359 G HN 0.730 nan 8.290 nan 0.000 0.504 360 A N -1.221 121.623 122.820 0.040 0.000 2.585 360 A HA 0.550 4.872 4.320 0.004 0.000 0.266 360 A C 1.233 178.842 177.584 0.040 0.000 1.178 360 A CA 1.239 53.279 52.037 0.005 0.000 0.966 360 A CB -0.036 18.972 19.000 0.014 0.000 1.170 360 A HN 0.895 nan 8.150 nan 0.000 0.558 361 H N 2.031 121.100 119.070 -0.003 0.000 2.321 361 H HA -0.174 4.384 4.556 0.003 0.000 0.295 361 H C 1.834 177.164 175.328 0.003 0.000 1.102 361 H CA 2.857 58.910 56.048 0.007 0.000 1.266 361 H CB -0.170 29.592 29.762 -0.001 0.000 1.363 361 H HN 0.395 nan 8.280 nan 0.000 0.492 362 T N -2.497 111.851 114.554 -0.344 0.000 3.107 362 T HA 0.075 4.427 4.350 0.004 0.000 0.249 362 T C 0.695 175.259 174.700 -0.228 0.000 1.096 362 T CA -0.115 61.752 62.100 -0.389 0.000 1.012 362 T CB -0.041 68.675 68.868 -0.253 0.000 0.977 362 T HN 0.183 nan 8.240 nan 0.000 0.527 363 N N 1.641 120.237 118.700 -0.174 0.000 2.706 363 N HA 0.213 4.955 4.740 0.004 0.000 0.240 363 N C -0.320 175.134 175.510 -0.092 0.000 1.039 363 N CA -0.188 52.751 53.050 -0.185 0.000 0.888 363 N CB 1.449 39.758 38.487 -0.297 0.000 1.128 363 N HN -0.012 nan 8.380 nan 0.000 0.512 364 D N 1.627 122.025 120.400 -0.004 0.000 2.149 364 D HA -0.115 4.527 4.640 0.004 0.000 0.198 364 D C 1.804 178.180 176.300 0.127 0.000 0.990 364 D CA 1.095 55.207 54.000 0.187 0.000 0.839 364 D CB 0.536 41.461 40.800 0.209 0.000 0.948 364 D HN 0.298 nan 8.370 nan 0.000 0.460 365 V N 0.502 120.427 119.914 0.017 0.000 2.427 365 V HA -0.199 3.923 4.120 0.004 0.000 0.248 365 V C 2.395 178.407 176.094 -0.137 0.000 1.051 365 V CA 1.428 63.757 62.300 0.047 0.000 1.048 365 V CB -0.359 31.520 31.823 0.093 0.000 0.666 365 V HN 0.155 nan 8.190 nan 0.000 0.456 366 K N -0.062 120.065 120.400 -0.455 0.000 2.002 366 K HA -0.225 4.097 4.320 0.004 0.000 0.209 366 K C 2.329 178.779 176.600 -0.249 0.000 1.048 366 K CA 1.723 57.628 56.287 -0.637 0.000 0.930 366 K CB -0.159 31.893 32.500 -0.746 0.000 0.714 366 K HN 0.517 nan 8.250 nan 0.000 0.438 367 Q N 0.659 120.364 119.800 -0.158 0.000 2.045 367 Q HA -0.215 4.128 4.340 0.004 0.000 0.206 367 Q C 2.245 177.957 176.000 -0.481 0.000 0.991 367 Q CA 1.804 57.528 55.803 -0.132 0.000 0.851 367 Q CB -0.257 28.541 28.738 0.101 0.000 0.911 367 Q HN 0.370 nan 8.270 nan 0.000 0.418 368 L N 0.378 121.238 121.223 -0.603 0.000 2.012 368 L HA -0.233 4.110 4.340 0.004 0.000 0.210 368 L C 2.194 178.896 176.870 -0.280 0.000 1.073 368 L CA 1.661 56.079 54.840 -0.703 0.000 0.748 368 L CB -0.565 41.294 42.059 -0.334 0.000 0.891 368 L HN 0.369 nan 8.230 nan 0.000 0.431 369 T N -0.586 113.999 114.554 0.051 0.000 2.652 369 T HA -0.271 4.081 4.350 0.004 0.000 0.267 369 T C 1.659 176.366 174.700 0.012 0.000 1.039 369 T CA 1.833 64.087 62.100 0.258 0.000 1.153 369 T CB -0.186 68.848 68.868 0.276 0.000 0.863 369 T HN 0.369 nan 8.240 nan 0.000 0.428 370 E N 0.574 120.701 120.200 -0.121 0.000 2.085 370 E HA -0.108 4.245 4.350 0.004 0.000 0.194 370 E C 2.420 178.771 176.600 -0.415 0.000 0.994 370 E CA 1.120 57.416 56.400 -0.173 0.000 0.801 370 E CB -0.246 29.437 29.700 -0.029 0.000 0.743 370 E HN 0.480 nan 8.360 nan 0.000 0.453 371 A N 0.246 122.587 122.820 -0.799 0.000 1.902 371 A HA -0.151 4.171 4.320 0.004 0.000 0.217 371 A C 2.410 179.657 177.584 -0.562 0.000 1.181 371 A CA 1.272 52.644 52.037 -1.108 0.000 0.623 371 A CB -0.542 17.689 19.000 -1.281 0.000 0.818 371 A HN 0.164 nan 8.150 nan 0.000 0.443 372 V N -0.034 119.634 119.914 -0.411 0.000 2.515 372 V HA -0.291 3.831 4.120 0.004 0.000 0.250 372 V C 2.573 178.586 176.094 -0.135 0.000 1.058 372 V CA 2.150 64.200 62.300 -0.416 0.000 1.064 372 V CB -0.860 30.672 31.823 -0.485 0.000 0.675 372 V HN 0.638 nan 8.190 nan 0.000 0.461 373 Q N -0.109 119.621 119.800 -0.116 0.000 2.083 373 Q HA -0.195 4.147 4.340 0.004 0.000 0.198 373 Q C 2.385 178.421 176.000 0.060 0.000 0.969 373 Q CA 1.484 57.266 55.803 -0.035 0.000 0.838 373 Q CB -0.198 28.331 28.738 -0.349 0.000 0.900 373 Q HN 0.588 nan 8.270 nan 0.000 0.436 374 K N 1.119 121.460 120.400 -0.098 0.000 2.057 374 K HA -0.133 4.189 4.320 0.004 0.000 0.206 374 K C 1.885 178.386 176.600 -0.164 0.000 1.050 374 K CA 1.064 57.288 56.287 -0.105 0.000 0.935 374 K CB -0.016 32.402 32.500 -0.138 0.000 0.715 374 K HN 0.142 nan 8.250 nan 0.000 0.439 375 I N 0.818 121.268 120.570 -0.200 0.000 2.439 375 I HA -0.191 3.982 4.170 0.004 0.000 0.251 375 I C 1.949 178.072 176.117 0.009 0.000 1.139 375 I CA 1.088 62.271 61.300 -0.195 0.000 1.438 375 I CB -0.195 37.697 38.000 -0.179 0.000 1.085 375 I HN 0.191 nan 8.210 nan 0.000 0.427 376 T N -0.122 114.520 114.554 0.147 0.000 2.857 376 T HA -0.121 4.231 4.350 0.004 0.000 0.266 376 T C 1.922 176.492 174.700 -0.217 0.000 1.048 376 T CA 1.776 63.900 62.100 0.041 0.000 1.139 376 T CB -0.271 68.628 68.868 0.051 0.000 0.874 376 T HN 0.343 nan 8.240 nan 0.000 0.455 377 T N 2.279 116.772 114.554 -0.102 0.000 2.708 377 T HA -0.089 4.263 4.350 0.004 0.000 0.266 377 T C 1.938 176.606 174.700 -0.053 0.000 1.037 377 T CA 1.149 63.218 62.100 -0.053 0.000 1.146 377 T CB -0.245 68.706 68.868 0.138 0.000 0.865 377 T HN 0.540 nan 8.240 nan 0.000 0.435 378 E N 0.993 121.109 120.200 -0.141 0.000 2.077 378 E HA -0.111 4.241 4.350 0.004 0.000 0.193 378 E C 2.483 179.030 176.600 -0.087 0.000 0.989 378 E CA 1.106 57.382 56.400 -0.207 0.000 0.800 378 E CB -0.243 29.058 29.700 -0.666 0.000 0.746 378 E HN 0.340 nan 8.360 nan 0.000 0.452 379 S N 0.706 116.368 115.700 -0.063 0.000 2.374 379 S HA -0.178 4.294 4.470 0.004 0.000 0.227 379 S C 1.974 176.539 174.600 -0.058 0.000 1.037 379 S CA 1.050 59.296 58.200 0.077 0.000 1.024 379 S CB -0.196 63.039 63.200 0.059 0.000 0.861 379 S HN 0.193 nan 8.310 nan 0.000 0.456 380 I N 0.634 121.090 120.570 -0.191 0.000 2.286 380 I HA -0.066 4.107 4.170 0.004 0.000 0.245 380 I C 2.202 178.279 176.117 -0.067 0.000 1.104 380 I CA 0.761 61.904 61.300 -0.263 0.000 1.397 380 I CB -0.433 37.272 38.000 -0.492 0.000 1.072 380 I HN 0.164 nan 8.210 nan 0.000 0.417 381 V N 1.292 121.228 119.914 0.036 0.000 2.688 381 V HA -0.234 3.888 4.120 0.004 0.000 0.256 381 V C 2.031 178.161 176.094 0.059 0.000 1.084 381 V CA 1.722 64.117 62.300 0.157 0.000 1.103 381 V CB -0.341 31.640 31.823 0.263 0.000 0.688 381 V HN 0.354 nan 8.190 nan 0.000 0.480 382 I N -2.478 117.940 120.570 -0.254 0.000 2.899 382 I HA 0.007 4.179 4.170 0.004 0.000 0.257 382 I C 1.858 177.403 176.117 -0.954 0.000 1.115 382 I CA 0.761 61.676 61.300 -0.641 0.000 1.451 382 I CB -0.059 37.145 38.000 -1.325 0.000 1.251 382 I HN 0.313 nan 8.210 nan 0.000 0.456 383 W N 0.749 121.705 121.300 -0.573 0.000 3.103 383 W HA 0.380 5.042 4.660 0.004 0.000 0.325 383 W C 1.392 177.430 176.519 -0.802 0.000 1.170 383 W CA 0.626 57.479 57.345 -0.820 0.000 1.712 383 W CB -0.132 28.788 29.460 -0.900 0.000 1.068 383 W HN 0.362 nan 8.180 nan 0.000 0.592 384 G N 2.126 110.529 108.800 -0.662 0.000 2.148 384 G HA2 -0.309 3.653 3.960 0.004 0.000 0.254 384 G HA3 -0.309 3.653 3.960 0.004 0.000 0.254 384 G C 0.211 175.095 174.900 -0.027 0.000 0.981 384 G CA 0.957 45.877 45.100 -0.301 0.000 0.670 384 G HN 0.383 nan 8.290 nan 0.000 0.528 385 K N -1.165 119.183 120.400 -0.086 0.000 2.495 385 K HA 0.775 5.097 4.320 0.004 0.000 0.268 385 K C -0.130 176.380 176.600 -0.151 0.000 1.008 385 K CA -0.387 55.872 56.287 -0.046 0.000 0.882 385 K CB 1.037 33.601 32.500 0.108 0.000 1.443 385 K HN 0.416 nan 8.250 nan 0.000 0.447 386 T N -0.620 113.868 114.554 -0.110 0.000 2.909 386 T HA 0.509 4.862 4.350 0.004 0.000 0.286 386 T C -2.156 172.517 174.700 -0.045 0.000 1.002 386 T CA -1.510 60.531 62.100 -0.098 0.000 1.074 386 T CB 1.056 69.914 68.868 -0.016 0.000 0.984 386 T HN 0.504 nan 8.240 nan 0.000 0.495 387 P HA 0.377 nan 4.420 nan 0.000 0.283 387 P C -1.103 176.081 177.300 -0.192 0.000 1.278 387 P CA -0.941 62.022 63.100 -0.229 0.000 0.834 387 P CB 1.081 32.527 31.700 -0.423 0.000 1.150 388 K N 1.164 121.420 120.400 -0.240 0.000 2.234 388 K HA 0.345 4.667 4.320 0.004 0.000 0.277 388 K C -0.921 175.556 176.600 -0.206 0.000 1.038 388 K CA -0.497 55.714 56.287 -0.126 0.000 0.888 388 K CB 0.058 32.481 32.500 -0.129 0.000 1.091 388 K HN 0.204 nan 8.250 nan 0.000 0.467 389 F N 2.961 122.862 119.950 -0.082 0.000 2.384 389 F HA 0.283 4.812 4.527 0.004 0.000 0.338 389 F C 0.532 176.243 175.800 -0.147 0.000 1.103 389 F CA -0.214 57.724 58.000 -0.104 0.000 1.157 389 F CB 1.170 40.120 39.000 -0.084 0.000 1.167 389 F HN 0.262 nan 8.300 nan 0.000 0.529 390 K N 4.587 125.004 120.400 0.028 0.000 2.389 390 K HA 0.487 4.809 4.320 0.004 0.000 0.261 390 K C -1.223 175.378 176.600 0.002 0.000 1.014 390 K CA -0.375 55.899 56.287 -0.022 0.000 0.920 390 K CB 1.173 33.672 32.500 -0.001 0.000 1.149 390 K HN 0.487 nan 8.250 nan 0.000 0.444 391 L N 5.101 126.264 121.223 -0.099 0.000 2.296 391 L HA 0.369 4.711 4.340 0.004 0.000 0.286 391 L C -1.823 175.052 176.870 0.009 0.000 1.023 391 L CA -2.003 52.764 54.840 -0.122 0.000 0.812 391 L CB 1.449 43.253 42.059 -0.425 0.000 1.223 391 L HN 0.391 nan 8.230 nan 0.000 0.421 392 P HA 0.218 nan 4.420 nan 0.000 0.218 392 P C -0.572 176.814 177.300 0.143 0.000 1.793 392 P CA 0.298 63.473 63.100 0.126 0.000 0.941 392 P CB 0.452 32.247 31.700 0.160 0.000 1.919 393 I N -0.854 119.796 120.570 0.134 0.000 2.913 393 I HA 0.296 4.468 4.170 0.004 0.000 0.302 393 I C -0.788 175.390 176.117 0.102 0.000 1.246 393 I CA -1.277 60.106 61.300 0.137 0.000 1.010 393 I CB 3.244 41.330 38.000 0.144 0.000 1.259 393 I HN -0.120 nan 8.210 nan 0.000 0.434 394 Q N 5.310 125.130 119.800 0.034 0.000 2.314 394 Q HA 0.108 4.450 4.340 0.004 0.000 0.258 394 Q C 0.790 176.592 176.000 -0.330 0.000 0.954 394 Q CA -0.014 55.742 55.803 -0.079 0.000 0.890 394 Q CB 1.486 30.210 28.738 -0.023 0.000 1.210 394 Q HN 0.668 nan 8.270 nan 0.000 0.410 395 K N 3.005 122.986 120.400 -0.699 0.000 2.089 395 K HA -0.279 4.044 4.320 0.004 0.000 0.210 395 K C 1.021 177.287 176.600 -0.556 0.000 1.048 395 K CA 2.211 57.721 56.287 -1.295 0.000 0.926 395 K CB 0.230 32.189 32.500 -0.902 0.000 0.714 395 K HN 0.612 nan 8.250 nan 0.000 0.448 396 E N -0.206 119.819 120.200 -0.292 0.000 2.106 396 E HA -0.095 4.257 4.350 0.004 0.000 0.192 396 E C 1.941 178.450 176.600 -0.153 0.000 0.984 396 E CA 1.689 57.975 56.400 -0.189 0.000 0.806 396 E CB -0.276 29.343 29.700 -0.136 0.000 0.750 396 E HN 0.342 nan 8.360 nan 0.000 0.458 397 T N 0.274 114.804 114.554 -0.039 0.000 2.708 397 T HA -0.173 4.179 4.350 0.004 0.000 0.266 397 T C 1.361 176.195 174.700 0.222 0.000 1.037 397 T CA 1.118 63.316 62.100 0.164 0.000 1.146 397 T CB -0.412 68.608 68.868 0.254 0.000 0.865 397 T HN 0.397 nan 8.240 nan 0.000 0.435 398 W N 2.080 123.327 121.300 -0.089 0.000 2.354 398 W HA -0.127 4.535 4.660 0.003 0.000 0.315 398 W C 1.989 178.516 176.519 0.013 0.000 1.206 398 W CA 1.314 58.618 57.345 -0.069 0.000 1.290 398 W CB -0.151 29.171 29.460 -0.229 0.000 1.152 398 W HN 0.393 nan 8.180 nan 0.000 0.489 399 E N -0.840 119.354 120.200 -0.010 0.000 2.153 399 E HA -0.242 4.110 4.350 0.004 0.000 0.194 399 E C 2.032 178.429 176.600 -0.339 0.000 0.988 399 E CA 1.949 58.290 56.400 -0.098 0.000 0.811 399 E CB -0.422 29.225 29.700 -0.089 0.000 0.746 399 E HN 0.183 nan 8.360 nan 0.000 0.466 400 T N -2.016 112.276 114.554 -0.436 0.000 3.113 400 T HA -0.048 4.305 4.350 0.004 0.000 0.256 400 T C 0.785 174.999 174.700 -0.811 0.000 1.131 400 T CA 0.244 61.909 62.100 -0.725 0.000 1.074 400 T CB 0.050 68.298 68.868 -1.033 0.000 0.944 400 T HN 0.269 nan 8.240 nan 0.000 0.516 401 W N -0.267 120.858 121.300 -0.293 0.000 2.121 401 W HA 0.353 5.014 4.660 0.003 0.000 0.275 401 W C 1.577 177.855 176.519 -0.403 0.000 0.903 401 W CA -1.096 56.076 57.345 -0.289 0.000 1.253 401 W CB -0.513 28.918 29.460 -0.048 0.000 1.016 401 W HN 0.388 nan 8.180 nan 0.000 0.537 402 W N 1.754 122.708 121.300 -0.578 0.000 2.363 402 W HA -0.175 4.487 4.660 0.003 0.000 0.296 402 W C 1.557 177.801 176.519 -0.458 0.000 1.212 402 W CA 2.239 59.097 57.345 -0.811 0.000 1.260 402 W CB -1.808 26.509 29.460 -1.905 0.000 1.131 402 W HN -0.139 nan 8.180 nan 0.000 0.530 403 T N -1.007 112.721 114.554 -1.375 0.000 3.007 403 T HA -0.175 4.177 4.350 0.004 0.000 0.270 403 T C 1.425 175.865 174.700 -0.433 0.000 1.107 403 T CA 1.430 62.854 62.100 -1.127 0.000 1.118 403 T CB -0.433 67.536 68.868 -1.497 0.000 0.889 403 T HN 0.023 nan 8.240 nan 0.000 0.506 404 E N 0.946 120.806 120.200 -0.568 0.000 2.268 404 E HA -0.041 4.312 4.350 0.004 0.000 0.195 404 E C 0.602 176.802 176.600 -0.665 0.000 0.995 404 E CA 0.977 56.983 56.400 -0.657 0.000 0.836 404 E CB -0.178 28.913 29.700 -1.015 0.000 0.763 404 E HN 0.883 nan 8.360 nan 0.000 0.491 405 Y N -2.458 117.883 120.300 0.069 0.000 2.588 405 Y HA 0.187 4.739 4.550 0.003 0.000 0.247 405 Y C 0.783 176.792 175.900 0.182 0.000 1.157 405 Y CA -0.936 57.223 58.100 0.099 0.000 1.215 405 Y CB 0.101 38.595 38.460 0.056 0.000 1.245 405 Y HN -0.017 nan 8.280 nan 0.000 0.534 406 W N 3.207 124.579 121.300 0.120 0.000 2.202 406 W HA 0.184 4.846 4.660 0.003 0.000 0.332 406 W C 0.025 176.611 176.519 0.111 0.000 1.263 406 W CA 0.458 57.906 57.345 0.171 0.000 1.223 406 W CB 1.131 30.761 29.460 0.283 0.000 1.128 406 W HN 0.239 nan 8.180 nan 0.000 0.573 407 Q N 2.580 122.146 119.800 -0.390 0.000 2.089 407 Q HA 0.197 4.539 4.340 0.004 0.000 0.227 407 Q C 0.270 176.027 176.000 -0.405 0.000 0.774 407 Q CA -0.257 55.392 55.803 -0.257 0.000 0.960 407 Q CB 1.340 29.961 28.738 -0.195 0.000 1.179 407 Q HN 0.374 nan 8.270 nan 0.000 0.460 408 A N 0.749 123.048 122.820 -0.869 0.000 2.271 408 A HA 0.359 4.681 4.320 0.004 0.000 0.288 408 A C 1.185 178.546 177.584 -0.371 0.000 1.094 408 A CA 0.145 51.640 52.037 -0.903 0.000 0.828 408 A CB 0.438 18.264 19.000 -1.956 0.000 1.091 408 A HN 0.227 nan 8.150 nan 0.000 0.493 409 T N -1.907 112.393 114.554 -0.424 0.000 3.035 409 T HA 0.071 4.423 4.350 0.004 0.000 0.259 409 T C 0.619 175.432 174.700 0.188 0.000 1.078 409 T CA 0.364 62.451 62.100 -0.022 0.000 1.132 409 T CB -0.280 68.628 68.868 0.067 0.000 0.900 409 T HN 0.695 nan 8.240 nan 0.000 0.480 410 W N 0.979 122.563 121.300 0.474 0.000 2.415 410 W HA 0.755 5.417 4.660 0.004 0.000 0.355 410 W C -0.946 175.976 176.519 0.673 0.000 1.161 410 W CA -1.711 55.933 57.345 0.498 0.000 1.315 410 W CB 0.489 30.246 29.460 0.496 0.000 1.261 410 W HN -0.053 nan 8.180 nan 0.000 0.636 411 I N 3.132 124.203 120.570 0.834 0.000 2.512 411 I HA 0.224 4.396 4.170 0.004 0.000 0.287 411 I C -1.932 174.426 176.117 0.401 0.000 1.069 411 I CA -2.125 59.518 61.300 0.572 0.000 1.056 411 I CB 2.437 40.561 38.000 0.207 0.000 1.229 411 I HN 0.053 nan 8.210 nan 0.000 0.429 412 P HA 0.340 nan 4.420 nan 0.000 0.284 412 P C -0.915 176.311 177.300 -0.124 0.000 1.292 412 P CA -0.445 62.804 63.100 0.247 0.000 0.800 412 P CB 1.191 33.175 31.700 0.474 0.000 1.188 413 E N -0.657 119.496 120.200 -0.079 0.000 2.283 413 E HA 0.423 4.776 4.350 0.004 0.000 0.267 413 E C -0.613 175.920 176.600 -0.112 0.000 1.045 413 E CA 0.066 56.285 56.400 -0.302 0.000 0.884 413 E CB 0.754 30.355 29.700 -0.165 0.000 1.106 413 E HN 0.501 nan 8.360 nan 0.000 0.408 414 W N -0.130 121.070 121.300 -0.167 0.000 3.066 414 W HA 0.527 5.190 4.660 0.005 0.000 0.330 414 W C -1.106 175.103 176.519 -0.516 0.000 1.253 414 W CA -0.977 56.169 57.345 -0.332 0.000 1.187 414 W CB 0.211 29.354 29.460 -0.527 0.000 1.434 414 W HN 0.477 nan 8.180 nan 0.000 0.572 415 E N 0.585 120.592 120.200 -0.321 0.000 2.390 415 E HA 0.685 5.037 4.350 0.004 0.000 0.277 415 E C -1.950 174.239 176.600 -0.685 0.000 0.939 415 E CA -1.023 55.089 56.400 -0.480 0.000 0.769 415 E CB 2.287 31.880 29.700 -0.179 0.000 1.251 415 E HN 0.317 nan 8.360 nan 0.000 0.450 416 F N 1.455 121.407 119.950 0.003 0.000 2.420 416 F HA 0.524 5.053 4.527 0.005 0.000 0.342 416 F C 0.272 176.071 175.800 -0.002 0.000 1.113 416 F CA -0.751 57.225 58.000 -0.039 0.000 1.059 416 F CB 1.820 40.797 39.000 -0.039 0.000 1.128 416 F HN 0.450 nan 8.300 nan 0.000 0.475 417 V N -0.287 119.702 119.914 0.125 0.000 3.158 417 V HA 0.632 4.754 4.120 0.004 0.000 0.311 417 V C -1.068 175.081 176.094 0.093 0.000 1.181 417 V CA -1.087 61.268 62.300 0.093 0.000 1.054 417 V CB 2.240 34.099 31.823 0.059 0.000 1.085 417 V HN 0.640 nan 8.190 nan 0.000 0.446 418 N N 1.009 119.755 118.700 0.077 0.000 2.424 418 N HA 0.431 5.173 4.740 0.004 0.000 0.271 418 N C -0.424 175.124 175.510 0.063 0.000 0.985 418 N CA -0.264 52.826 53.050 0.067 0.000 0.921 418 N CB 1.688 40.209 38.487 0.058 0.000 1.149 418 N HN 0.867 nan 8.380 nan 0.000 0.492 419 T N 3.210 117.800 114.554 0.061 0.000 2.851 419 T HA 0.247 4.599 4.350 0.004 0.000 0.298 419 T C -2.139 172.585 174.700 0.041 0.000 0.977 419 T CA -0.616 61.518 62.100 0.058 0.000 1.126 419 T CB 0.495 69.396 68.868 0.055 0.000 0.916 419 T HN 0.202 nan 8.240 nan 0.000 0.529 420 P HA 0.262 nan 4.420 nan 0.000 0.282 420 P C -1.908 175.376 177.300 -0.027 0.000 1.262 420 P CA -1.560 61.553 63.100 0.021 0.000 0.773 420 P CB 0.684 32.414 31.700 0.051 0.000 0.879 421 P HA -0.243 nan 4.420 nan 0.000 0.219 421 P C 1.293 178.526 177.300 -0.112 0.000 1.158 421 P CA 1.398 64.468 63.100 -0.050 0.000 0.895 421 P CB -0.081 31.600 31.700 -0.032 0.000 0.792 422 L N -1.398 119.707 121.223 -0.198 0.000 2.056 422 L HA -0.102 4.240 4.340 0.004 0.000 0.207 422 L C 2.477 178.977 176.870 -0.617 0.000 1.078 422 L CA 1.430 56.032 54.840 -0.397 0.000 0.749 422 L CB -1.721 40.009 42.059 -0.548 0.000 0.901 422 L HN -0.130 nan 8.230 nan 0.000 0.433 423 V N 0.076 119.658 119.914 -0.554 0.000 2.324 423 V HA -0.321 3.801 4.120 0.004 0.000 0.250 423 V C 2.735 178.810 176.094 -0.031 0.000 1.060 423 V CA 1.818 63.897 62.300 -0.370 0.000 1.042 423 V CB -0.647 31.184 31.823 0.014 0.000 0.650 423 V HN 0.467 nan 8.190 nan 0.000 0.450 424 K N -0.042 120.343 120.400 -0.025 0.000 2.031 424 K HA -0.120 4.202 4.320 0.004 0.000 0.205 424 K C 2.000 178.612 176.600 0.019 0.000 1.049 424 K CA 1.450 57.762 56.287 0.043 0.000 0.939 424 K CB -0.372 32.131 32.500 0.005 0.000 0.717 424 K HN 0.347 nan 8.250 nan 0.000 0.438 425 L N 0.571 121.768 121.223 -0.044 0.000 2.265 425 L HA -0.136 4.207 4.340 0.004 0.000 0.215 425 L C 2.197 179.064 176.870 -0.006 0.000 1.117 425 L CA 1.263 56.086 54.840 -0.030 0.000 0.782 425 L CB -0.905 41.132 42.059 -0.037 0.000 0.914 425 L HN 0.391 nan 8.230 nan 0.000 0.441 426 W N -0.641 120.494 121.300 -0.275 0.000 2.452 426 W HA -0.224 4.438 4.660 0.003 0.000 0.313 426 W C 2.034 178.414 176.519 -0.231 0.000 1.176 426 W CA 0.999 58.156 57.345 -0.314 0.000 1.350 426 W CB -0.349 28.744 29.460 -0.612 0.000 1.148 426 W HN 0.127 nan 8.180 nan 0.000 0.498 427 Y N 1.415 121.697 120.300 -0.029 0.000 2.616 427 Y HA -0.139 4.413 4.550 0.003 0.000 0.296 427 Y C 2.614 178.447 175.900 -0.113 0.000 1.154 427 Y CA 1.588 59.628 58.100 -0.100 0.000 1.325 427 Y CB -1.017 37.486 38.460 0.072 0.000 1.007 427 Y HN 0.195 nan 8.280 nan 0.000 0.542 428 Q N 0.423 120.228 119.800 0.008 0.000 2.291 428 Q HA -0.123 4.219 4.340 0.004 0.000 0.205 428 Q C 1.473 177.429 176.000 -0.074 0.000 0.970 428 Q CA 0.903 56.697 55.803 -0.014 0.000 0.876 428 Q CB -0.125 28.598 28.738 -0.025 0.000 0.935 428 Q HN 0.563 nan 8.270 nan 0.000 0.455 429 L N 0.807 121.921 121.223 -0.181 0.000 2.478 429 L HA 0.059 4.402 4.340 0.004 0.000 0.223 429 L C 0.475 177.228 176.870 -0.194 0.000 1.140 429 L CA 0.033 54.732 54.840 -0.236 0.000 0.842 429 L CB -0.164 41.636 42.059 -0.431 0.000 0.953 429 L HN 0.168 nan 8.230 nan 0.000 0.452 430 E N 1.827 121.947 120.200 -0.134 0.000 2.481 430 E HA -0.068 4.284 4.350 0.004 0.000 0.263 430 E C 0.280 176.857 176.600 -0.039 0.000 0.992 430 E CA 0.315 56.675 56.400 -0.065 0.000 0.938 430 E CB 0.610 30.316 29.700 0.010 0.000 0.933 430 E HN 0.076 nan 8.360 nan 0.000 0.453 431 K N 2.782 123.167 120.400 -0.025 0.000 2.355 431 K HA 0.015 4.338 4.320 0.004 0.000 0.270 431 K C -0.318 176.288 176.600 0.009 0.000 1.003 431 K CA 0.345 56.626 56.287 -0.011 0.000 0.957 431 K CB 0.544 33.042 32.500 -0.003 0.000 0.939 431 K HN 0.433 nan 8.250 nan 0.000 0.482 432 E N 3.049 123.253 120.200 0.007 0.000 2.320 432 E HA 0.330 4.682 4.350 0.004 0.000 0.264 432 E C -2.414 174.196 176.600 0.017 0.000 0.923 432 E CA -2.267 54.143 56.400 0.017 0.000 0.796 432 E CB 1.190 30.897 29.700 0.011 0.000 1.262 432 E HN 0.487 nan 8.360 nan 0.000 0.428 433 P HA -0.058 nan 4.420 nan 0.000 0.266 433 P C 0.396 177.704 177.300 0.012 0.000 1.186 433 P CA 0.035 63.147 63.100 0.021 0.000 0.767 433 P CB 0.414 32.128 31.700 0.023 0.000 0.820 434 I N 2.649 123.226 120.570 0.011 0.000 2.118 434 I HA -0.238 3.934 4.170 0.004 0.000 0.241 434 I C 1.883 178.002 176.117 0.004 0.000 1.070 434 I CA 1.962 63.265 61.300 0.006 0.000 1.327 434 I CB -0.603 37.402 38.000 0.007 0.000 1.034 434 I HN 0.218 nan 8.210 nan 0.000 0.405 435 V N -1.991 117.927 119.914 0.007 0.000 3.013 435 V HA 0.673 4.795 4.120 0.004 0.000 0.238 435 V C 0.911 177.010 176.094 0.009 0.000 1.161 435 V CA 0.615 62.918 62.300 0.006 0.000 1.170 435 V CB -0.261 31.567 31.823 0.008 0.000 0.917 435 V HN 0.525 nan 8.190 nan 0.000 0.478 436 G N -0.137 108.671 108.800 0.013 0.000 2.320 436 G HA2 0.452 4.414 3.960 0.004 0.000 0.274 436 G HA3 0.452 4.414 3.960 0.004 0.000 0.274 436 G C -1.248 173.663 174.900 0.019 0.000 1.324 436 G CA -0.086 45.023 45.100 0.015 0.000 0.957 436 G HN 0.879 nan 8.290 nan 0.000 0.481 437 A N 0.290 123.121 122.820 0.018 0.000 2.444 437 A HA 0.682 5.004 4.320 0.004 0.000 0.332 437 A C 0.369 177.963 177.584 0.017 0.000 1.430 437 A CA -0.145 51.902 52.037 0.018 0.000 0.975 437 A CB -0.022 18.987 19.000 0.015 0.000 1.147 437 A HN 0.528 nan 8.150 nan 0.000 0.524 438 E N 0.782 120.996 120.200 0.024 0.000 2.459 438 E HA 0.172 4.525 4.350 0.004 0.000 0.264 438 E C -0.480 176.143 176.600 0.038 0.000 1.055 438 E CA 0.803 57.226 56.400 0.037 0.000 0.957 438 E CB 0.416 30.144 29.700 0.046 0.000 0.952 438 E HN 0.529 nan 8.360 nan 0.000 0.448 439 T N 3.197 117.785 114.554 0.056 0.000 3.670 439 T HA 0.065 4.418 4.350 0.004 0.000 0.238 439 T C -0.348 174.394 174.700 0.070 0.000 0.793 439 T CA -0.498 61.627 62.100 0.041 0.000 1.523 439 T CB -0.343 68.523 68.868 -0.003 0.000 0.854 439 T HN 0.461 nan 8.240 nan 0.000 0.591 440 F N 0.000 119.948 119.950 -0.004 0.000 2.286 440 F HA 0.000 4.529 4.527 0.004 0.000 0.279 440 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 440 F CB 0.000 38.999 39.000 -0.001 0.000 1.145 440 F HN 0.000 nan 8.300 nan 0.000 0.574