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 1lwe_1_B DATA FIRST_RESID 6 DATA SEQUENCE ETVPVKLKPG MDGPKVKQWP LTEEKIKALV EICTELEKEG KISKIGPENP DATA SEQUENCE YNTPVFAIKK KDSTKWRKLV DFRELNKRTQ DFXXXXXXIP HPAGLKKKKS DATA SEQUENCE VTVLDVGDAY FSVPLDEDFR KYTAFTIPSI NNETPGIRYQ YNVLPQGWKG DATA SEQUENCE SPAIFQSSMT KILEPFRKQN PDIVIYQYMD DLYVGSDLEI GQHRTKIEEL DATA SEQUENCE RQHLLRWGLY XXXXXXXXXX XXXXXXYELH 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 WYQ 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 0.000 176.637 176.600 0.062 0.000 1.382 6 E CA 0.000 56.430 56.400 0.050 0.000 0.976 6 E CB 0.000 29.726 29.700 0.042 0.000 0.812 7 T N -2.157 112.436 114.554 0.065 0.000 2.937 7 T HA 0.564 4.916 4.350 0.004 0.000 0.297 7 T C -0.684 174.062 174.700 0.077 0.000 0.991 7 T CA -0.748 61.399 62.100 0.078 0.000 0.990 7 T CB 1.194 70.115 68.868 0.087 0.000 0.991 7 T HN 0.926 nan 8.240 nan 0.000 0.440 8 V N 6.025 125.986 119.914 0.079 0.000 2.521 8 V HA 0.426 4.549 4.120 0.004 0.000 0.286 8 V C -1.988 174.164 176.094 0.096 0.000 1.034 8 V CA -1.584 60.763 62.300 0.078 0.000 1.045 8 V CB 0.170 32.036 31.823 0.073 0.000 0.974 8 V HN 0.882 nan 8.190 nan 0.000 0.480 9 P HA 0.260 nan 4.420 nan 0.000 0.269 9 P C -1.004 176.364 177.300 0.114 0.000 1.215 9 P CA 0.007 63.170 63.100 0.105 0.000 0.780 9 P CB 1.272 33.026 31.700 0.090 0.000 0.898 10 V N 2.447 122.434 119.914 0.122 0.000 2.932 10 V HA 0.413 4.536 4.120 0.004 0.000 0.307 10 V C -0.074 176.107 176.094 0.145 0.000 1.147 10 V CA -0.637 61.712 62.300 0.083 0.000 0.951 10 V CB 2.521 34.344 31.823 0.000 0.000 1.031 10 V HN 0.557 nan 8.190 nan 0.000 0.426 11 K N 2.846 123.314 120.400 0.113 0.000 2.466 11 K HA 0.729 5.051 4.320 0.004 0.000 0.260 11 K C -1.396 175.317 176.600 0.188 0.000 1.011 11 K CA -0.926 55.496 56.287 0.225 0.000 0.871 11 K CB 2.651 35.232 32.500 0.135 0.000 1.404 11 K HN 0.408 nan 8.250 nan 0.000 0.450 12 L N 1.715 123.049 121.223 0.186 0.000 2.439 12 L HA 0.313 4.656 4.340 0.004 0.000 0.261 12 L C 0.412 177.287 176.870 0.009 0.000 1.153 12 L CA -0.598 54.282 54.840 0.066 0.000 0.808 12 L CB 0.375 42.375 42.059 -0.099 0.000 1.126 12 L HN 0.419 nan 8.230 nan 0.000 0.460 13 K N 1.270 121.658 120.400 -0.020 0.000 2.286 13 K HA 0.124 4.447 4.320 0.004 0.000 0.256 13 K C -2.255 174.334 176.600 -0.019 0.000 0.999 13 K CA -1.257 55.010 56.287 -0.033 0.000 0.908 13 K CB -0.275 32.203 32.500 -0.038 0.000 0.981 13 K HN 0.304 nan 8.250 nan 0.000 0.500 14 P HA -0.082 nan 4.420 nan 0.000 0.262 14 P C 0.578 177.877 177.300 -0.002 0.000 1.182 14 P CA 1.024 64.121 63.100 -0.005 0.000 0.761 14 P CB 0.487 32.183 31.700 -0.007 0.000 0.795 15 G N 2.116 110.920 108.800 0.006 0.000 2.347 15 G HA2 -0.268 3.695 3.960 0.004 0.000 0.247 15 G HA3 -0.268 3.695 3.960 0.004 0.000 0.247 15 G C 0.291 175.195 174.900 0.007 0.000 1.037 15 G CA -0.140 44.966 45.100 0.010 0.000 0.622 15 G HN 0.435 nan 8.290 nan 0.000 0.521 16 M N 1.288 120.883 119.600 -0.009 0.000 2.245 16 M HA 0.488 4.971 4.480 0.004 0.000 0.344 16 M C 0.259 176.530 176.300 -0.048 0.000 1.170 16 M CA -0.036 55.248 55.300 -0.026 0.000 1.135 16 M CB 0.679 33.252 32.600 -0.044 0.000 1.574 16 M HN 0.423 nan 8.290 nan 0.000 0.452 17 D N 0.518 120.895 120.400 -0.038 0.000 2.414 17 D HA 0.632 5.275 4.640 0.004 0.000 0.241 17 D C -0.024 176.192 176.300 -0.140 0.000 1.008 17 D CA -0.352 53.636 54.000 -0.020 0.000 1.001 17 D CB 1.380 42.253 40.800 0.121 0.000 1.277 17 D HN 0.683 nan 8.370 nan 0.000 0.538 18 G N 0.767 109.408 108.800 -0.264 0.000 2.544 18 G HA2 0.335 4.298 3.960 0.004 0.000 0.242 18 G HA3 0.335 4.298 3.960 0.004 0.000 0.242 18 G C -2.146 172.767 174.900 0.022 0.000 1.247 18 G CA -0.889 43.909 45.100 -0.505 0.000 0.840 18 G HN 0.481 nan 8.290 nan 0.000 0.578 19 P HA 0.153 nan 4.420 nan 0.000 0.269 19 P C -0.593 176.852 177.300 0.242 0.000 1.215 19 P CA 0.097 63.278 63.100 0.135 0.000 0.780 19 P CB 0.995 32.768 31.700 0.121 0.000 0.898 20 K N 0.905 121.411 120.400 0.175 0.000 3.054 20 K HA 0.226 4.548 4.320 0.004 0.000 0.203 20 K C 0.054 176.713 176.600 0.098 0.000 1.126 20 K CA -0.373 56.001 56.287 0.145 0.000 1.023 20 K CB 0.738 33.309 32.500 0.120 0.000 0.722 20 K HN 0.187 nan 8.250 nan 0.000 0.441 21 V N 2.083 122.055 119.914 0.097 0.000 3.611 21 V HA 0.037 4.160 4.120 0.004 0.000 0.296 21 V C 0.528 176.650 176.094 0.047 0.000 1.091 21 V CA 0.058 62.407 62.300 0.082 0.000 1.103 21 V CB 0.457 32.331 31.823 0.084 0.000 1.157 21 V HN 0.405 nan 8.190 nan 0.000 0.471 22 K N 0.586 121.007 120.400 0.035 0.000 2.395 22 K HA 0.646 4.968 4.320 0.004 0.000 0.247 22 K C -0.965 175.569 176.600 -0.111 0.000 0.973 22 K CA -1.011 55.273 56.287 -0.005 0.000 0.828 22 K CB 1.750 34.272 32.500 0.037 0.000 1.272 22 K HN 0.359 nan 8.250 nan 0.000 0.439 23 Q N 2.139 121.862 119.800 -0.129 0.000 2.293 23 Q HA 0.140 4.482 4.340 0.004 0.000 0.263 23 Q C -1.073 174.867 176.000 -0.099 0.000 1.002 23 Q CA -0.179 55.480 55.803 -0.240 0.000 0.910 23 Q CB 0.470 29.128 28.738 -0.133 0.000 1.185 23 Q HN 0.511 nan 8.270 nan 0.000 0.401 24 W N 5.008 126.319 121.300 0.019 0.000 2.093 24 W HA 0.341 5.004 4.660 0.005 0.000 0.352 24 W C -2.035 174.465 176.519 -0.032 0.000 1.294 24 W CA -2.221 55.113 57.345 -0.019 0.000 1.290 24 W CB -0.762 28.665 29.460 -0.055 0.000 1.149 24 W HN 0.530 nan 8.180 nan 0.000 0.606 25 P HA 0.412 nan 4.420 nan 0.000 0.282 25 P C -0.644 176.702 177.300 0.076 0.000 1.249 25 P CA -0.112 63.037 63.100 0.082 0.000 0.806 25 P CB 1.615 33.336 31.700 0.035 0.000 0.984 26 L N 1.354 122.603 121.223 0.043 0.000 2.313 26 L HA 0.501 4.843 4.340 0.004 0.000 0.268 26 L C 1.336 178.196 176.870 -0.017 0.000 1.010 26 L CA -0.839 54.014 54.840 0.023 0.000 0.814 26 L CB 1.662 43.742 42.059 0.035 0.000 1.304 26 L HN 0.394 nan 8.230 nan 0.000 0.441 27 T N -3.598 110.936 114.554 -0.032 0.000 2.788 27 T HA 0.084 4.436 4.350 0.004 0.000 0.287 27 T C 0.824 175.489 174.700 -0.059 0.000 1.007 27 T CA -0.406 61.673 62.100 -0.035 0.000 1.005 27 T CB 1.395 70.252 68.868 -0.018 0.000 1.012 27 T HN 0.744 nan 8.240 nan 0.000 0.530 28 E N 0.677 120.849 120.200 -0.047 0.000 2.023 28 E HA -0.253 4.100 4.350 0.004 0.000 0.196 28 E C 2.166 178.699 176.600 -0.111 0.000 1.003 28 E CA 1.743 58.106 56.400 -0.061 0.000 0.809 28 E CB -0.208 29.471 29.700 -0.036 0.000 0.755 28 E HN 0.925 nan 8.360 nan 0.000 0.449 29 E N 0.715 120.853 120.200 -0.102 0.000 2.136 29 E HA -0.313 4.040 4.350 0.004 0.000 0.202 29 E C 1.909 178.230 176.600 -0.465 0.000 1.019 29 E CA 1.770 58.063 56.400 -0.178 0.000 0.819 29 E CB -0.344 29.338 29.700 -0.029 0.000 0.739 29 E HN 0.174 nan 8.360 nan 0.000 0.458 30 K N 0.183 120.328 120.400 -0.424 0.000 2.288 30 K HA 0.019 4.341 4.320 0.004 0.000 0.201 30 K C 2.184 178.584 176.600 -0.332 0.000 1.048 30 K CA 1.174 57.154 56.287 -0.513 0.000 0.956 30 K CB 0.001 32.359 32.500 -0.236 0.000 0.746 30 K HN 0.308 nan 8.250 nan 0.000 0.461 31 I N 0.674 121.116 120.570 -0.213 0.000 2.235 31 I HA -0.204 3.968 4.170 0.004 0.000 0.241 31 I C 1.925 177.952 176.117 -0.150 0.000 1.085 31 I CA 0.994 62.213 61.300 -0.135 0.000 1.378 31 I CB -0.259 37.694 38.000 -0.079 0.000 1.076 31 I HN 0.024 nan 8.210 nan 0.000 0.415 32 K N 1.510 121.812 120.400 -0.163 0.000 2.034 32 K HA -0.219 4.104 4.320 0.004 0.000 0.214 32 K C 2.272 178.770 176.600 -0.170 0.000 1.051 32 K CA 1.996 58.201 56.287 -0.137 0.000 0.931 32 K CB -0.439 31.990 32.500 -0.119 0.000 0.715 32 K HN 0.332 nan 8.250 nan 0.000 0.446 33 A N 1.001 123.633 122.820 -0.314 0.000 1.948 33 A HA -0.179 4.143 4.320 0.004 0.000 0.220 33 A C 2.102 179.574 177.584 -0.186 0.000 1.177 33 A CA 1.514 53.348 52.037 -0.338 0.000 0.636 33 A CB -0.699 17.814 19.000 -0.812 0.000 0.815 33 A HN 0.223 nan 8.150 nan 0.000 0.449 34 L N -0.796 120.325 121.223 -0.169 0.000 2.217 34 L HA -0.109 4.234 4.340 0.004 0.000 0.211 34 L C 2.416 179.270 176.870 -0.027 0.000 1.107 34 L CA 0.547 55.343 54.840 -0.073 0.000 0.783 34 L CB -0.389 41.646 42.059 -0.041 0.000 0.919 34 L HN 0.249 nan 8.230 nan 0.000 0.442 35 V N -0.306 119.588 119.914 -0.032 0.000 2.283 35 V HA -0.228 3.895 4.120 0.004 0.000 0.243 35 V C 2.371 178.458 176.094 -0.011 0.000 1.039 35 V CA 1.599 63.900 62.300 0.001 0.000 1.016 35 V CB -0.381 31.437 31.823 -0.008 0.000 0.650 35 V HN 0.414 nan 8.190 nan 0.000 0.449 36 E N 0.104 120.288 120.200 -0.026 0.000 2.033 36 E HA -0.255 4.097 4.350 0.004 0.000 0.199 36 E C 2.212 178.801 176.600 -0.019 0.000 1.011 36 E CA 2.003 58.394 56.400 -0.016 0.000 0.815 36 E CB -0.301 29.393 29.700 -0.010 0.000 0.755 36 E HN 0.527 nan 8.360 nan 0.000 0.451 37 I N 0.779 121.337 120.570 -0.020 0.000 2.151 37 I HA -0.353 3.820 4.170 0.004 0.000 0.243 37 I C 2.611 178.688 176.117 -0.066 0.000 1.080 37 I CA 0.978 62.265 61.300 -0.021 0.000 1.339 37 I CB -0.454 37.543 38.000 -0.005 0.000 1.039 37 I HN 0.270 nan 8.210 nan 0.000 0.409 38 C N 0.243 119.493 119.300 -0.084 0.000 2.450 38 C HA -0.094 4.368 4.460 0.004 0.000 0.279 38 C C 2.999 177.882 174.990 -0.178 0.000 1.335 38 C CA 1.199 60.097 59.018 -0.200 0.000 1.749 38 C CB -0.981 26.623 27.740 -0.227 0.000 1.963 38 C HN 0.533 nan 8.230 nan 0.000 0.501 39 T N 0.283 114.803 114.554 -0.056 0.000 2.701 39 T HA -0.160 4.193 4.350 0.004 0.000 0.263 39 T C 1.854 176.521 174.700 -0.055 0.000 1.040 39 T CA 1.165 63.253 62.100 -0.019 0.000 1.147 39 T CB -0.289 68.580 68.868 0.002 0.000 0.865 39 T HN 0.521 nan 8.240 nan 0.000 0.426 40 E N 0.808 120.973 120.200 -0.058 0.000 2.048 40 E HA -0.150 4.203 4.350 0.004 0.000 0.202 40 E C 2.152 178.689 176.600 -0.105 0.000 1.021 40 E CA 1.219 57.581 56.400 -0.064 0.000 0.825 40 E CB -0.383 29.288 29.700 -0.049 0.000 0.756 40 E HN 0.297 nan 8.360 nan 0.000 0.454 41 L N 1.105 122.234 121.223 -0.157 0.000 2.261 41 L HA -0.164 4.179 4.340 0.004 0.000 0.216 41 L C 2.324 179.067 176.870 -0.212 0.000 1.114 41 L CA 1.377 56.077 54.840 -0.234 0.000 0.777 41 L CB -0.512 41.357 42.059 -0.316 0.000 0.910 41 L HN 0.195 nan 8.230 nan 0.000 0.440 42 E N -0.084 120.020 120.200 -0.159 0.000 2.051 42 E HA -0.192 4.161 4.350 0.004 0.000 0.189 42 E C 2.072 178.634 176.600 -0.063 0.000 0.979 42 E CA 0.741 57.087 56.400 -0.090 0.000 0.803 42 E CB 0.110 29.809 29.700 -0.003 0.000 0.761 42 E HN 0.406 nan 8.360 nan 0.000 0.451 43 K N 0.436 120.803 120.400 -0.056 0.000 2.074 43 K HA -0.204 4.118 4.320 0.004 0.000 0.209 43 K C 1.837 178.407 176.600 -0.051 0.000 1.048 43 K CA 1.857 58.119 56.287 -0.043 0.000 0.926 43 K CB -0.134 32.343 32.500 -0.038 0.000 0.713 43 K HN 0.273 nan 8.250 nan 0.000 0.444 44 E N -0.526 119.628 120.200 -0.077 0.000 2.502 44 E HA 0.023 4.375 4.350 0.004 0.000 0.194 44 E C 0.815 177.367 176.600 -0.081 0.000 1.062 44 E CA 0.303 56.655 56.400 -0.080 0.000 0.867 44 E CB 0.262 29.896 29.700 -0.109 0.000 0.888 44 E HN 0.487 nan 8.360 nan 0.000 0.510 45 G N 1.973 110.725 108.800 -0.080 0.000 2.153 45 G HA2 -0.306 3.656 3.960 0.004 0.000 0.252 45 G HA3 -0.306 3.656 3.960 0.004 0.000 0.252 45 G C 0.997 175.847 174.900 -0.084 0.000 0.994 45 G CA 0.554 45.617 45.100 -0.063 0.000 0.698 45 G HN 0.073 nan 8.290 nan 0.000 0.521 46 K N -0.268 120.036 120.400 -0.160 0.000 2.103 46 K HA 0.196 4.518 4.320 0.004 0.000 0.204 46 K C 1.664 178.160 176.600 -0.174 0.000 1.052 46 K CA 1.663 57.825 56.287 -0.210 0.000 0.945 46 K CB -0.097 32.129 32.500 -0.457 0.000 0.722 46 K HN 0.944 nan 8.250 nan 0.000 0.443 47 I N -2.910 117.533 120.570 -0.210 0.000 2.934 47 I HA 0.440 4.612 4.170 0.004 0.000 0.306 47 I C -1.014 175.073 176.117 -0.050 0.000 1.110 47 I CA -0.874 60.309 61.300 -0.194 0.000 1.019 47 I CB 2.648 40.403 38.000 -0.409 0.000 1.227 47 I HN -0.298 nan 8.210 nan 0.000 0.434 48 S N 2.025 117.756 115.700 0.051 0.000 2.547 48 S HA 0.452 4.925 4.470 0.004 0.000 0.281 48 S C -0.821 173.845 174.600 0.110 0.000 1.118 48 S CA -0.983 57.272 58.200 0.091 0.000 0.947 48 S CB 1.806 65.019 63.200 0.021 0.000 1.053 48 S HN 0.554 nan 8.310 nan 0.000 0.482 49 K N 2.105 122.505 120.400 0.000 0.000 2.436 49 K HA 0.300 4.622 4.320 0.004 0.000 0.275 49 K C 0.109 176.610 176.600 -0.164 0.000 0.999 49 K CA 0.154 56.288 56.287 -0.256 0.000 0.980 49 K CB 0.106 32.417 32.500 -0.315 0.000 0.919 49 K HN 0.612 nan 8.250 nan 0.000 0.484 50 I N -1.842 118.609 120.570 -0.199 0.000 3.023 50 I HA 0.592 4.765 4.170 0.004 0.000 0.312 50 I C 0.426 176.465 176.117 -0.130 0.000 1.056 50 I CA -1.236 59.986 61.300 -0.130 0.000 1.033 50 I CB 1.679 39.618 38.000 -0.101 0.000 1.233 50 I HN 0.509 nan 8.210 nan 0.000 0.462 51 G N 0.975 109.716 108.800 -0.098 0.000 2.502 51 G HA2 0.498 4.460 3.960 0.004 0.000 0.305 51 G HA3 0.498 4.460 3.960 0.004 0.000 0.305 51 G C -1.796 173.049 174.900 -0.092 0.000 1.190 51 G CA -1.349 43.696 45.100 -0.092 0.000 0.933 51 G HN 0.624 nan 8.290 nan 0.000 0.503 52 P HA -0.031 nan 4.420 nan 0.000 0.242 52 P C 1.012 178.261 177.300 -0.086 0.000 1.197 52 P CA 0.667 63.717 63.100 -0.084 0.000 0.765 52 P CB 0.372 32.028 31.700 -0.074 0.000 0.936 53 E N 0.467 120.618 120.200 -0.082 0.000 2.502 53 E HA -0.084 4.268 4.350 0.004 0.000 0.194 53 E C 0.077 176.613 176.600 -0.107 0.000 1.062 53 E CA 0.007 56.357 56.400 -0.084 0.000 0.867 53 E CB -0.881 28.779 29.700 -0.067 0.000 0.888 53 E HN 0.314 nan 8.360 nan 0.000 0.510 54 N N 2.210 120.845 118.700 -0.107 0.000 2.485 54 N HA 0.117 4.859 4.740 0.004 0.000 0.243 54 N C -1.665 173.740 175.510 -0.175 0.000 0.987 54 N CA -1.508 51.470 53.050 -0.121 0.000 0.940 54 N CB 1.364 39.819 38.487 -0.054 0.000 1.122 54 N HN -0.173 nan 8.380 nan 0.000 0.509 55 P HA -0.004 nan 4.420 nan 0.000 0.245 55 P C -0.423 176.691 177.300 -0.310 0.000 1.203 55 P CA 0.351 63.248 63.100 -0.339 0.000 0.792 55 P CB 0.227 31.683 31.700 -0.408 0.000 0.997 56 Y N 1.084 121.397 120.300 0.022 0.000 2.258 56 Y HA 0.382 4.934 4.550 0.004 0.000 0.345 56 Y C 1.382 177.311 175.900 0.047 0.000 1.303 56 Y CA -0.042 58.088 58.100 0.051 0.000 1.537 56 Y CB 0.091 38.605 38.460 0.089 0.000 1.383 56 Y HN -0.021 nan 8.280 nan 0.000 0.606 57 N N -1.097 117.761 118.700 0.263 0.000 3.993 57 N HA 0.084 4.826 4.740 0.004 0.000 0.204 57 N C -2.066 173.524 175.510 0.133 0.000 1.071 57 N CA -0.224 52.926 53.050 0.166 0.000 1.076 57 N CB 1.301 39.839 38.487 0.085 0.000 1.644 57 N HN 0.641 nan 8.380 nan 0.000 0.650 58 T N 2.998 117.618 114.554 0.111 0.000 2.900 58 T HA 0.603 4.955 4.350 0.004 0.000 0.295 58 T C -2.706 171.923 174.700 -0.120 0.000 1.044 58 T CA -0.869 61.233 62.100 0.003 0.000 0.995 58 T CB 2.275 71.119 68.868 -0.040 0.000 1.072 58 T HN 0.368 nan 8.240 nan 0.000 0.473 59 P HA 0.478 nan 4.420 nan 0.000 0.277 59 P C -0.987 176.040 177.300 -0.456 0.000 1.240 59 P CA -0.449 62.323 63.100 -0.546 0.000 0.798 59 P CB 1.071 32.077 31.700 -1.156 0.000 0.979 60 V N -0.502 119.178 119.914 -0.391 0.000 3.130 60 V HA 0.903 5.026 4.120 0.004 0.000 0.310 60 V C -0.709 175.426 176.094 0.067 0.000 1.158 60 V CA -0.928 61.248 62.300 -0.205 0.000 1.029 60 V CB 1.730 33.406 31.823 -0.244 0.000 1.057 60 V HN 0.741 nan 8.190 nan 0.000 0.436 61 F N -0.399 119.492 119.950 -0.098 0.000 3.169 61 F HA 1.017 5.547 4.527 0.005 0.000 0.325 61 F C -0.689 175.115 175.800 0.007 0.000 1.175 61 F CA -0.742 57.254 58.000 -0.007 0.000 0.887 61 F CB 0.869 39.939 39.000 0.117 0.000 1.457 61 F HN 1.029 nan 8.300 nan 0.000 0.496 62 A N 1.250 124.142 122.820 0.121 0.000 2.414 62 A HA 0.870 5.193 4.320 0.004 0.000 0.306 62 A C -0.966 176.840 177.584 0.370 0.000 1.054 62 A CA -0.710 51.390 52.037 0.105 0.000 0.724 62 A CB 1.246 20.283 19.000 0.062 0.000 1.267 62 A HN 1.164 nan 8.150 nan 0.000 0.418 63 I N -1.462 119.288 120.570 0.300 0.000 3.206 63 I HA 0.717 4.890 4.170 0.004 0.000 0.313 63 I C -0.835 175.339 176.117 0.096 0.000 1.103 63 I CA -1.251 60.198 61.300 0.249 0.000 0.985 63 I CB 2.117 40.215 38.000 0.163 0.000 1.240 63 I HN 0.343 nan 8.210 nan 0.000 0.464 64 K N 1.974 122.298 120.400 -0.127 0.000 2.208 64 K HA 0.480 4.803 4.320 0.004 0.000 0.247 64 K C -0.459 176.043 176.600 -0.164 0.000 0.953 64 K CA -0.793 55.304 56.287 -0.316 0.000 0.837 64 K CB 2.800 35.035 32.500 -0.443 0.000 1.131 64 K HN 0.580 nan 8.250 nan 0.000 0.431 65 K N 1.480 121.785 120.400 -0.158 0.000 3.502 65 K HA 0.120 4.442 4.320 0.004 0.000 0.163 65 K C 1.368 177.889 176.600 -0.132 0.000 1.142 65 K CA 0.516 56.727 56.287 -0.128 0.000 1.539 65 K CB 0.123 32.556 32.500 -0.111 0.000 2.125 65 K HN 0.305 nan 8.250 nan 0.000 0.491 66 K N -0.116 120.211 120.400 -0.121 0.000 2.128 66 K HA 0.040 4.362 4.320 0.004 0.000 0.202 66 K C -0.413 176.129 176.600 -0.096 0.000 1.050 66 K CA 0.738 56.959 56.287 -0.110 0.000 0.966 66 K CB 0.411 32.855 32.500 -0.093 0.000 0.759 66 K HN 0.449 nan 8.250 nan 0.000 0.454 67 D N -0.190 120.151 120.400 -0.098 0.000 2.211 67 D HA 0.075 4.718 4.640 0.004 0.000 0.130 67 D C -1.460 174.787 176.300 -0.088 0.000 1.065 67 D CA 0.122 54.067 54.000 -0.093 0.000 1.156 67 D CB 0.411 41.173 40.800 -0.063 0.000 2.851 67 D HN -0.020 nan 8.370 nan 0.000 0.616 68 S N 1.206 116.839 115.700 -0.113 0.000 2.703 68 S HA 0.520 4.993 4.470 0.004 0.000 0.273 68 S C 0.272 174.787 174.600 -0.142 0.000 1.178 68 S CA -0.425 57.719 58.200 -0.094 0.000 0.838 68 S CB 1.734 64.886 63.200 -0.079 0.000 1.178 68 S HN 0.319 nan 8.310 nan 0.000 0.494 69 T N 0.963 115.443 114.554 -0.123 0.000 3.044 69 T HA 0.213 4.566 4.350 0.004 0.000 0.260 69 T C 0.007 174.579 174.700 -0.214 0.000 1.019 69 T CA -0.089 61.912 62.100 -0.165 0.000 0.921 69 T CB 0.109 68.938 68.868 -0.064 0.000 1.053 69 T HN 0.108 nan 8.240 nan 0.000 0.533 70 K N 1.443 121.760 120.400 -0.138 0.000 2.295 70 K HA 0.285 4.607 4.320 0.004 0.000 0.270 70 K C -0.675 175.830 176.600 -0.158 0.000 1.011 70 K CA -0.141 56.120 56.287 -0.043 0.000 0.953 70 K CB 0.721 33.234 32.500 0.023 0.000 0.956 70 K HN 0.243 nan 8.250 nan 0.000 0.477 71 W N 0.892 122.190 121.300 -0.003 0.000 2.578 71 W HA 0.468 5.130 4.660 0.004 0.000 0.364 71 W C 0.506 177.013 176.519 -0.021 0.000 1.144 71 W CA -0.618 56.719 57.345 -0.014 0.000 1.242 71 W CB 0.903 30.355 29.460 -0.013 0.000 1.382 71 W HN 0.341 nan 8.180 nan 0.000 0.625 72 R N 1.991 122.627 120.500 0.227 0.000 2.575 72 R HA 0.311 4.653 4.340 0.004 0.000 0.293 72 R C -0.642 175.675 176.300 0.029 0.000 0.983 72 R CA -0.918 55.238 56.100 0.094 0.000 0.887 72 R CB 1.549 31.864 30.300 0.024 0.000 1.184 72 R HN 0.535 nan 8.270 nan 0.000 0.445 73 K N 3.511 123.907 120.400 -0.007 0.000 2.326 73 K HA 0.207 4.529 4.320 0.004 0.000 0.275 73 K C -1.306 175.179 176.600 -0.193 0.000 1.018 73 K CA -0.283 55.943 56.287 -0.102 0.000 0.962 73 K CB 0.647 33.108 32.500 -0.064 0.000 0.953 73 K HN 0.324 nan 8.250 nan 0.000 0.475 74 L N 4.683 125.675 121.223 -0.385 0.000 2.470 74 L HA 0.348 4.690 4.340 0.004 0.000 0.268 74 L C -1.661 174.913 176.870 -0.494 0.000 0.964 74 L CA -0.573 53.986 54.840 -0.467 0.000 0.839 74 L CB 2.130 43.749 42.059 -0.732 0.000 1.276 74 L HN 0.392 nan 8.230 nan 0.000 0.403 75 V N 2.977 122.675 119.914 -0.360 0.000 2.417 75 V HA 0.381 4.504 4.120 0.004 0.000 0.291 75 V C -0.527 175.344 176.094 -0.372 0.000 1.024 75 V CA -0.692 61.309 62.300 -0.499 0.000 0.861 75 V CB 1.672 32.994 31.823 -0.836 0.000 0.985 75 V HN 0.698 nan 8.190 nan 0.000 0.436 76 D N 3.567 123.837 120.400 -0.217 0.000 2.517 76 D HA 0.211 4.854 4.640 0.004 0.000 0.220 76 D C 0.407 176.670 176.300 -0.062 0.000 1.158 76 D CA -0.174 53.836 54.000 0.017 0.000 0.992 76 D CB -0.058 40.908 40.800 0.276 0.000 1.058 76 D HN 0.470 nan 8.370 nan 0.000 0.516 77 F N 1.468 121.482 119.950 0.106 0.000 2.725 77 F HA 0.178 4.708 4.527 0.005 0.000 0.303 77 F C 2.201 178.068 175.800 0.111 0.000 1.167 77 F CA -0.425 57.639 58.000 0.108 0.000 1.403 77 F CB 0.197 39.279 39.000 0.137 0.000 1.077 77 F HN 0.162 nan 8.300 nan 0.000 0.537 78 R N 0.371 121.007 120.500 0.225 0.000 2.134 78 R HA -0.259 4.083 4.340 0.004 0.000 0.248 78 R C 2.037 178.414 176.300 0.128 0.000 1.143 78 R CA 1.972 58.152 56.100 0.134 0.000 0.957 78 R CB -0.266 30.049 30.300 0.025 0.000 0.867 78 R HN 0.208 nan 8.270 nan 0.000 0.441 79 E N 0.616 120.900 120.200 0.140 0.000 2.028 79 E HA -0.144 4.208 4.350 0.004 0.000 0.190 79 E C 1.759 178.446 176.600 0.145 0.000 0.984 79 E CA 0.786 57.258 56.400 0.119 0.000 0.800 79 E CB -0.270 29.497 29.700 0.112 0.000 0.758 79 E HN 0.127 nan 8.360 nan 0.000 0.448 80 L N 1.159 122.516 121.223 0.223 0.000 2.079 80 L HA -0.174 4.169 4.340 0.004 0.000 0.210 80 L C 1.464 178.484 176.870 0.249 0.000 1.081 80 L CA 1.820 56.795 54.840 0.225 0.000 0.752 80 L CB -0.777 41.470 42.059 0.313 0.000 0.896 80 L HN 0.117 nan 8.230 nan 0.000 0.433 81 N N 0.270 119.123 118.700 0.254 0.000 2.166 81 N HA -0.183 4.560 4.740 0.004 0.000 0.186 81 N C 1.679 177.247 175.510 0.097 0.000 1.019 81 N CA 1.571 54.725 53.050 0.174 0.000 0.856 81 N CB -0.232 38.328 38.487 0.121 0.000 0.993 81 N HN 0.525 nan 8.380 nan 0.000 0.426 82 K N 0.746 121.195 120.400 0.081 0.000 2.211 82 K HA -0.001 4.322 4.320 0.004 0.000 0.203 82 K C 1.610 178.230 176.600 0.033 0.000 1.050 82 K CA 0.816 57.128 56.287 0.041 0.000 0.945 82 K CB 0.022 32.540 32.500 0.030 0.000 0.732 82 K HN 0.226 nan 8.250 nan 0.000 0.451 83 R N 0.489 121.020 120.500 0.051 0.000 2.317 83 R HA 0.085 4.427 4.340 0.004 0.000 0.208 83 R C 0.223 176.552 176.300 0.048 0.000 0.914 83 R CA 0.197 56.311 56.100 0.023 0.000 1.060 83 R CB 0.296 30.588 30.300 -0.013 0.000 1.015 83 R HN -0.013 nan 8.270 nan 0.000 0.498 84 T N 2.572 117.192 114.554 0.111 0.000 2.897 84 T HA 0.048 4.400 4.350 0.004 0.000 0.294 84 T C 0.461 175.144 174.700 -0.029 0.000 1.004 84 T CA -0.501 61.689 62.100 0.150 0.000 1.106 84 T CB 1.330 70.360 68.868 0.269 0.000 0.949 84 T HN 0.237 nan 8.240 nan 0.000 0.520 85 Q N 2.358 122.080 119.800 -0.131 0.000 2.793 85 Q HA 0.109 4.451 4.340 0.004 0.000 0.220 85 Q C -0.705 174.959 176.000 -0.560 0.000 1.123 85 Q CA -0.177 55.433 55.803 -0.322 0.000 1.073 85 Q CB 0.406 28.905 28.738 -0.399 0.000 1.315 85 Q HN 0.425 nan 8.270 nan 0.000 0.619 86 D N -0.975 119.075 120.400 -0.583 0.000 2.385 86 D HA 0.523 5.166 4.640 0.004 0.000 0.254 86 D C -0.967 174.820 176.300 -0.854 0.000 1.053 86 D CA -0.308 53.383 54.000 -0.515 0.000 0.992 86 D CB 0.840 41.508 40.800 -0.220 0.000 1.145 86 D HN 0.393 nan 8.370 nan 0.000 0.523 95 P HA 0.192 nan 4.420 nan 0.000 0.271 95 P C 0.067 177.435 177.300 0.114 0.000 1.380 95 P CA 0.384 63.550 63.100 0.110 0.000 0.992 95 P CB -0.549 31.191 31.700 0.067 0.000 1.230 96 H N 5.859 124.914 119.070 -0.026 0.000 3.219 96 H HA -0.048 4.511 4.556 0.004 0.000 0.283 96 H C -1.393 173.804 175.328 -0.218 0.000 0.894 96 H CA -0.987 54.916 56.048 -0.243 0.000 1.406 96 H CB 0.513 30.075 29.762 -0.334 0.000 1.349 96 H HN 0.315 nan 8.280 nan 0.000 0.550 97 P HA 0.034 nan 4.420 nan 0.000 0.269 97 P C 0.341 177.342 177.300 -0.497 0.000 1.263 97 P CA 0.002 62.925 63.100 -0.295 0.000 0.813 97 P CB 0.849 32.489 31.700 -0.100 0.000 0.868 98 A N 4.570 127.160 122.820 -0.383 0.000 2.032 98 A HA -0.144 4.178 4.320 0.004 0.000 0.221 98 A C 2.260 179.687 177.584 -0.261 0.000 1.165 98 A CA 2.017 53.848 52.037 -0.344 0.000 0.645 98 A CB -1.427 17.450 19.000 -0.205 0.000 0.807 98 A HN 0.549 nan 8.150 nan 0.000 0.453 99 G N 0.101 108.787 108.800 -0.191 0.000 2.545 99 G HA2 -0.239 3.724 3.960 0.004 0.000 0.217 99 G HA3 -0.239 3.724 3.960 0.004 0.000 0.217 99 G C 1.425 176.245 174.900 -0.132 0.000 1.218 99 G CA 1.267 46.290 45.100 -0.128 0.000 0.787 99 G HN 0.546 nan 8.290 nan 0.000 0.571 100 L N 1.821 122.971 121.223 -0.121 0.000 2.095 100 L HA -0.340 4.003 4.340 0.004 0.000 0.229 100 L C 3.046 179.835 176.870 -0.134 0.000 1.097 100 L CA 3.286 58.075 54.840 -0.083 0.000 0.813 100 L CB -0.637 41.401 42.059 -0.035 0.000 0.907 100 L HN 0.594 nan 8.230 nan 0.000 0.445 101 K N -0.791 119.498 120.400 -0.184 0.000 2.009 101 K HA -0.233 4.090 4.320 0.004 0.000 0.210 101 K C 1.853 178.327 176.600 -0.210 0.000 1.049 101 K CA 1.968 58.128 56.287 -0.211 0.000 0.929 101 K CB -0.684 31.682 32.500 -0.224 0.000 0.714 101 K HN 0.361 nan 8.250 nan 0.000 0.440 102 K N 0.959 121.260 120.400 -0.164 0.000 2.574 102 K HA 0.027 4.349 4.320 0.004 0.000 0.193 102 K C 0.661 177.185 176.600 -0.128 0.000 1.035 102 K CA 0.311 56.518 56.287 -0.133 0.000 0.982 102 K CB 0.075 32.515 32.500 -0.100 0.000 0.795 102 K HN 0.115 nan 8.250 nan 0.000 0.491 103 K N 1.019 121.335 120.400 -0.140 0.000 2.400 103 K HA 0.009 4.332 4.320 0.004 0.000 0.253 103 K C 1.136 177.647 176.600 -0.148 0.000 1.076 103 K CA 0.453 56.668 56.287 -0.119 0.000 0.887 103 K CB 0.287 32.730 32.500 -0.096 0.000 1.168 103 K HN -0.118 nan 8.250 nan 0.000 0.505 104 K N -0.911 119.405 120.400 -0.139 0.000 2.474 104 K HA 0.139 4.461 4.320 0.004 0.000 0.202 104 K C -0.591 175.891 176.600 -0.196 0.000 1.248 104 K CA 0.172 56.373 56.287 -0.143 0.000 0.946 104 K CB 0.817 33.257 32.500 -0.100 0.000 1.102 104 K HN 0.310 nan 8.250 nan 0.000 0.541 105 S N 0.715 116.262 115.700 -0.256 0.000 2.653 105 S HA 0.298 4.770 4.470 0.004 0.000 0.268 105 S C -1.361 173.099 174.600 -0.234 0.000 1.153 105 S CA -0.681 57.273 58.200 -0.410 0.000 1.036 105 S CB 1.997 64.802 63.200 -0.658 0.000 1.103 105 S HN -0.043 nan 8.310 nan 0.000 0.466 106 V N 3.313 123.113 119.914 -0.190 0.000 2.398 106 V HA 0.599 4.722 4.120 0.004 0.000 0.286 106 V C 0.199 176.327 176.094 0.056 0.000 1.026 106 V CA -0.273 62.037 62.300 0.017 0.000 0.868 106 V CB 1.909 33.774 31.823 0.070 0.000 0.982 106 V HN 0.822 nan 8.190 nan 0.000 0.443 107 T N 4.158 118.790 114.554 0.130 0.000 2.888 107 T HA 0.631 4.984 4.350 0.004 0.000 0.284 107 T C -0.441 174.292 174.700 0.056 0.000 1.017 107 T CA -0.385 61.768 62.100 0.089 0.000 1.022 107 T CB 1.858 70.770 68.868 0.072 0.000 1.013 107 T HN 0.356 nan 8.240 nan 0.000 0.465 108 V N 3.933 123.860 119.914 0.023 0.000 2.459 108 V HA 0.568 4.690 4.120 0.004 0.000 0.295 108 V C -0.442 175.573 176.094 -0.132 0.000 1.029 108 V CA -0.781 61.450 62.300 -0.115 0.000 0.874 108 V CB 1.285 33.066 31.823 -0.071 0.000 0.985 108 V HN 0.664 nan 8.190 nan 0.000 0.438 109 L N 3.076 124.178 121.223 -0.201 0.000 2.381 109 L HA 0.587 4.929 4.340 0.004 0.000 0.268 109 L C -0.776 175.991 176.870 -0.173 0.000 0.997 109 L CA -0.645 54.096 54.840 -0.165 0.000 0.818 109 L CB 2.282 44.250 42.059 -0.151 0.000 1.310 109 L HN 0.541 nan 8.230 nan 0.000 0.416 110 D N 1.816 122.131 120.400 -0.142 0.000 2.347 110 D HA 0.247 4.890 4.640 0.004 0.000 0.235 110 D C 0.338 176.575 176.300 -0.105 0.000 1.149 110 D CA -0.261 53.667 54.000 -0.120 0.000 0.850 110 D CB 1.808 42.541 40.800 -0.110 0.000 1.061 110 D HN 0.301 nan 8.370 nan 0.000 0.487 111 V N 2.092 121.940 119.914 -0.109 0.000 3.214 111 V HA 0.408 4.531 4.120 0.004 0.000 0.330 111 V C 1.736 177.730 176.094 -0.168 0.000 1.403 111 V CA 0.421 62.634 62.300 -0.146 0.000 1.143 111 V CB 0.267 31.974 31.823 -0.194 0.000 1.098 111 V HN 0.467 nan 8.190 nan 0.000 0.463 112 G N 1.705 110.460 108.800 -0.076 0.000 2.545 112 G HA2 -0.345 3.617 3.960 0.004 0.000 0.222 112 G HA3 -0.345 3.617 3.960 0.004 0.000 0.222 112 G C 0.824 175.627 174.900 -0.162 0.000 1.126 112 G CA 1.730 46.818 45.100 -0.019 0.000 0.754 112 G HN 0.626 nan 8.290 nan 0.000 0.583 113 D N 1.101 121.357 120.400 -0.239 0.000 2.127 113 D HA -0.094 4.548 4.640 0.004 0.000 0.190 113 D C 2.761 178.876 176.300 -0.308 0.000 1.000 113 D CA 1.761 55.593 54.000 -0.280 0.000 0.839 113 D CB -0.459 40.291 40.800 -0.083 0.000 0.955 113 D HN 0.346 nan 8.370 nan 0.000 0.446 114 A N 0.144 122.728 122.820 -0.394 0.000 2.038 114 A HA -0.310 4.013 4.320 0.004 0.000 0.224 114 A C 1.843 179.073 177.584 -0.590 0.000 1.190 114 A CA 1.751 53.475 52.037 -0.523 0.000 0.668 114 A CB -1.361 17.089 19.000 -0.917 0.000 0.820 114 A HN 0.407 nan 8.150 nan 0.000 0.474 115 Y N -1.679 118.337 120.300 -0.472 0.000 2.421 115 Y HA -0.052 4.500 4.550 0.004 0.000 0.292 115 Y C 1.957 177.879 175.900 0.036 0.000 1.136 115 Y CA 0.810 58.733 58.100 -0.295 0.000 1.255 115 Y CB -0.637 37.628 38.460 -0.325 0.000 0.991 115 Y HN 0.420 nan 8.280 nan 0.000 0.552 116 F N -0.430 119.596 119.950 0.126 0.000 2.451 116 F HA -0.143 4.386 4.527 0.004 0.000 0.299 116 F C 1.951 177.821 175.800 0.116 0.000 1.101 116 F CA 0.535 58.613 58.000 0.130 0.000 1.436 116 F CB -0.083 38.978 39.000 0.101 0.000 1.074 116 F HN 0.044 nan 8.300 nan 0.000 0.553 117 S N -0.500 115.381 115.700 0.302 0.000 2.660 117 S HA 0.260 4.732 4.470 0.004 0.000 0.227 117 S C -0.107 174.630 174.600 0.229 0.000 0.948 117 S CA -0.289 58.051 58.200 0.235 0.000 0.948 117 S CB -0.534 62.796 63.200 0.217 0.000 0.779 117 S HN -0.066 nan 8.310 nan 0.000 0.487 118 V N 2.962 123.027 119.914 0.252 0.000 2.668 118 V HA 0.484 4.607 4.120 0.004 0.000 0.304 118 V C -2.569 173.650 176.094 0.209 0.000 1.071 118 V CA -2.187 60.251 62.300 0.230 0.000 0.894 118 V CB 2.201 34.196 31.823 0.287 0.000 1.008 118 V HN 0.140 nan 8.190 nan 0.000 0.425 119 P HA 0.178 nan 4.420 nan 0.000 0.269 119 P C -0.915 176.472 177.300 0.145 0.000 1.209 119 P CA -0.195 62.989 63.100 0.140 0.000 0.776 119 P CB 1.633 33.398 31.700 0.108 0.000 0.876 120 L N 2.808 124.112 121.223 0.135 0.000 2.305 120 L HA 0.335 4.678 4.340 0.004 0.000 0.284 120 L C -0.065 176.876 176.870 0.118 0.000 1.013 120 L CA -0.632 54.284 54.840 0.126 0.000 0.819 120 L CB 0.664 42.788 42.059 0.109 0.000 1.227 120 L HN 0.246 nan 8.230 nan 0.000 0.417 121 D N 3.475 123.949 120.400 0.124 0.000 2.899 121 D HA -0.171 4.472 4.640 0.004 0.000 0.254 121 D C 1.325 177.704 176.300 0.132 0.000 1.320 121 D CA 1.189 55.264 54.000 0.125 0.000 0.929 121 D CB 0.746 41.629 40.800 0.139 0.000 1.148 121 D HN 0.760 nan 8.370 nan 0.000 0.571 122 E N 1.967 122.222 120.200 0.091 0.000 2.352 122 E HA -0.311 4.042 4.350 0.004 0.000 0.203 122 E C 0.528 177.151 176.600 0.038 0.000 1.024 122 E CA 1.378 57.814 56.400 0.060 0.000 0.842 122 E CB -0.040 29.684 29.700 0.041 0.000 0.753 122 E HN 0.496 nan 8.360 nan 0.000 0.508 123 D N -0.100 120.342 120.400 0.071 0.000 2.234 123 D HA -0.047 4.596 4.640 0.004 0.000 0.205 123 D C 1.139 177.439 176.300 -0.000 0.000 0.962 123 D CA 0.595 54.618 54.000 0.038 0.000 0.855 123 D CB -0.231 40.624 40.800 0.092 0.000 0.951 123 D HN 0.269 nan 8.370 nan 0.000 0.500 124 F N 1.116 121.045 119.950 -0.035 0.000 2.664 124 F HA 0.168 4.697 4.527 0.004 0.000 0.296 124 F C 1.952 177.678 175.800 -0.123 0.000 1.125 124 F CA 0.205 58.208 58.000 0.005 0.000 1.444 124 F CB 0.240 39.291 39.000 0.085 0.000 1.114 124 F HN -0.258 nan 8.300 nan 0.000 0.576 125 R N 1.092 121.566 120.500 -0.043 0.000 2.103 125 R HA -0.226 4.117 4.340 0.004 0.000 0.242 125 R C 2.302 178.516 176.300 -0.144 0.000 1.142 125 R CA 2.095 58.161 56.100 -0.056 0.000 0.960 125 R CB -0.517 29.788 30.300 0.007 0.000 0.858 125 R HN 0.396 nan 8.270 nan 0.000 0.439 126 K N -0.184 120.048 120.400 -0.280 0.000 2.074 126 K HA -0.206 4.117 4.320 0.004 0.000 0.209 126 K C 1.711 178.213 176.600 -0.163 0.000 1.048 126 K CA 1.773 57.936 56.287 -0.207 0.000 0.926 126 K CB -0.666 31.685 32.500 -0.248 0.000 0.713 126 K HN 0.169 nan 8.250 nan 0.000 0.444 127 Y N 2.554 122.611 120.300 -0.406 0.000 2.365 127 Y HA -0.160 4.393 4.550 0.004 0.000 0.287 127 Y C 2.696 178.438 175.900 -0.264 0.000 1.162 127 Y CA 1.452 59.177 58.100 -0.626 0.000 1.260 127 Y CB -1.120 36.679 38.460 -1.102 0.000 0.976 127 Y HN 0.409 nan 8.280 nan 0.000 0.548 128 T N -1.568 112.997 114.554 0.019 0.000 3.169 128 T HA 0.407 4.759 4.350 0.004 0.000 0.250 128 T C 0.844 175.815 174.700 0.453 0.000 1.111 128 T CA 0.072 62.322 62.100 0.250 0.000 1.010 128 T CB -0.768 68.218 68.868 0.198 0.000 0.984 128 T HN 0.238 nan 8.240 nan 0.000 0.537 129 A N 1.583 124.585 122.820 0.304 0.000 2.561 129 A HA 0.510 4.833 4.320 0.004 0.000 0.234 129 A C -0.043 177.747 177.584 0.343 0.000 1.055 129 A CA -0.208 51.983 52.037 0.257 0.000 0.756 129 A CB -0.538 18.559 19.000 0.161 0.000 0.986 129 A HN 0.904 nan 8.150 nan 0.000 0.505 130 F N -0.946 119.073 119.950 0.114 0.000 2.686 130 F HA 0.796 5.326 4.527 0.004 0.000 0.311 130 F C -0.495 175.327 175.800 0.037 0.000 1.128 130 F CA -0.760 57.270 58.000 0.050 0.000 0.946 130 F CB 1.397 40.413 39.000 0.027 0.000 1.336 130 F HN 0.380 nan 8.300 nan 0.000 0.457 131 T N 2.570 117.201 114.554 0.129 0.000 2.879 131 T HA 0.553 4.906 4.350 0.004 0.000 0.290 131 T C -0.611 174.133 174.700 0.074 0.000 0.993 131 T CA -0.369 61.731 62.100 -0.000 0.000 0.975 131 T CB 1.557 70.403 68.868 -0.035 0.000 0.981 131 T HN 0.628 nan 8.240 nan 0.000 0.439 132 I N 5.914 126.514 120.570 0.050 0.000 2.337 132 I HA 0.263 4.435 4.170 0.004 0.000 0.291 132 I C -1.676 174.444 176.117 0.005 0.000 1.046 132 I CA -2.169 59.170 61.300 0.065 0.000 1.324 132 I CB 1.288 39.339 38.000 0.085 0.000 1.409 132 I HN 0.355 nan 8.210 nan 0.000 0.494 133 P HA 0.128 nan 4.420 nan 0.000 0.275 133 P C -0.856 176.433 177.300 -0.018 0.000 1.266 133 P CA -0.378 62.714 63.100 -0.013 0.000 0.793 133 P CB 0.990 32.687 31.700 -0.005 0.000 1.074 134 S N -0.899 114.788 115.700 -0.021 0.000 2.536 134 S HA 0.506 4.979 4.470 0.004 0.000 0.287 134 S C -0.021 174.567 174.600 -0.020 0.000 1.101 134 S CA -0.950 57.235 58.200 -0.024 0.000 0.950 134 S CB 0.513 63.696 63.200 -0.029 0.000 1.056 134 S HN 0.263 nan 8.310 nan 0.000 0.481 135 I N 2.891 123.449 120.570 -0.021 0.000 2.752 135 I HA 0.066 4.239 4.170 0.004 0.000 0.287 135 I C 1.315 177.423 176.117 -0.016 0.000 1.188 135 I CA 0.260 61.549 61.300 -0.018 0.000 1.427 135 I CB -0.140 37.849 38.000 -0.019 0.000 1.365 135 I HN 1.016 nan 8.210 nan 0.000 0.585 136 N N 4.518 123.210 118.700 -0.013 0.000 2.661 136 N HA -0.290 4.452 4.740 0.004 0.000 0.249 136 N C 0.308 175.811 175.510 -0.013 0.000 1.142 136 N CA 1.268 54.311 53.050 -0.012 0.000 0.727 136 N CB -0.887 37.593 38.487 -0.011 0.000 1.099 136 N HN 0.821 nan 8.380 nan 0.000 0.558 137 N N -1.509 117.182 118.700 -0.015 0.000 2.713 137 N HA -0.237 4.505 4.740 0.004 0.000 0.251 137 N C 0.187 175.685 175.510 -0.020 0.000 1.117 137 N CA 1.434 54.474 53.050 -0.017 0.000 0.770 137 N CB -1.133 37.345 38.487 -0.014 0.000 1.137 137 N HN 0.732 nan 8.380 nan 0.000 0.566 138 E N -0.580 119.609 120.200 -0.020 0.000 2.268 138 E HA -0.010 4.343 4.350 0.004 0.000 0.195 138 E C 0.240 176.825 176.600 -0.025 0.000 0.995 138 E CA 0.839 57.226 56.400 -0.021 0.000 0.836 138 E CB 0.171 29.859 29.700 -0.019 0.000 0.763 138 E HN 0.212 nan 8.360 nan 0.000 0.491 139 T N 1.350 115.886 114.554 -0.029 0.000 2.876 139 T HA 0.334 4.687 4.350 0.004 0.000 0.289 139 T C -2.573 172.102 174.700 -0.041 0.000 1.014 139 T CA -1.676 60.402 62.100 -0.036 0.000 0.986 139 T CB 1.965 70.810 68.868 -0.038 0.000 1.021 139 T HN -0.203 nan 8.240 nan 0.000 0.458 140 P HA 0.314 nan 4.420 nan 0.000 0.272 140 P C 0.290 177.550 177.300 -0.066 0.000 1.230 140 P CA -0.236 62.830 63.100 -0.057 0.000 0.788 140 P CB 0.383 32.044 31.700 -0.064 0.000 0.949 141 G N 0.931 109.690 108.800 -0.069 0.000 2.667 141 G HA2 0.352 4.314 3.960 0.004 0.000 0.250 141 G HA3 0.352 4.314 3.960 0.004 0.000 0.250 141 G C -0.520 174.309 174.900 -0.118 0.000 1.212 141 G CA -0.551 44.504 45.100 -0.076 0.000 0.874 141 G HN 0.421 nan 8.290 nan 0.000 0.561 142 I N 1.080 121.569 120.570 -0.136 0.000 2.330 142 I HA 0.308 4.480 4.170 0.004 0.000 0.289 142 I C 0.174 176.084 176.117 -0.345 0.000 1.001 142 I CA -0.548 60.604 61.300 -0.247 0.000 1.193 142 I CB 1.255 39.133 38.000 -0.205 0.000 1.345 142 I HN 0.217 nan 8.210 nan 0.000 0.461 143 R N 6.078 126.312 120.500 -0.442 0.000 2.407 143 R HA 0.624 4.966 4.340 0.004 0.000 0.303 143 R C -1.479 174.452 176.300 -0.615 0.000 0.981 143 R CA -0.739 55.097 56.100 -0.439 0.000 0.905 143 R CB 1.830 31.965 30.300 -0.274 0.000 1.099 143 R HN 0.439 nan 8.270 nan 0.000 0.459 144 Y N 0.028 119.982 120.300 -0.576 0.000 2.597 144 Y HA 0.222 4.774 4.550 0.004 0.000 0.340 144 Y C -0.190 175.464 175.900 -0.409 0.000 1.097 144 Y CA -0.997 56.788 58.100 -0.524 0.000 1.037 144 Y CB 2.291 40.340 38.460 -0.685 0.000 1.305 144 Y HN 0.463 nan 8.280 nan 0.000 0.463 145 Q N 0.360 120.170 119.800 0.016 0.000 2.397 145 Q HA 0.536 4.879 4.340 0.004 0.000 0.275 145 Q C -1.971 174.106 176.000 0.129 0.000 1.090 145 Q CA -1.125 54.753 55.803 0.125 0.000 0.809 145 Q CB 2.143 30.931 28.738 0.084 0.000 1.362 145 Q HN 0.638 nan 8.270 nan 0.000 0.431 146 Y N 1.631 122.029 120.300 0.163 0.000 2.497 146 Y HA 0.065 4.618 4.550 0.004 0.000 0.334 146 Y C 0.712 176.655 175.900 0.072 0.000 1.199 146 Y CA 0.748 58.926 58.100 0.130 0.000 1.425 146 Y CB 0.870 39.410 38.460 0.134 0.000 1.291 146 Y HN 0.811 nan 8.280 nan 0.000 0.562 147 N N 0.264 119.081 118.700 0.195 0.000 2.294 147 N HA 0.126 4.869 4.740 0.004 0.000 0.186 147 N C -0.583 175.027 175.510 0.166 0.000 1.107 147 N CA 0.075 53.204 53.050 0.132 0.000 0.884 147 N CB 0.756 39.280 38.487 0.062 0.000 1.030 147 N HN 0.373 nan 8.380 nan 0.000 0.482 148 V N -1.998 118.067 119.914 0.252 0.000 3.139 148 V HA 0.494 4.616 4.120 0.004 0.000 0.310 148 V C -0.180 176.087 176.094 0.289 0.000 1.260 148 V CA -1.235 61.226 62.300 0.268 0.000 1.064 148 V CB 0.913 32.925 31.823 0.316 0.000 1.160 148 V HN -0.127 nan 8.190 nan 0.000 0.470 149 L N 3.168 124.558 121.223 0.278 0.000 2.477 149 L HA 0.364 4.707 4.340 0.004 0.000 0.272 149 L C -2.183 174.755 176.870 0.114 0.000 1.157 149 L CA -1.105 53.851 54.840 0.194 0.000 0.889 149 L CB 0.610 42.835 42.059 0.277 0.000 1.158 149 L HN 0.544 nan 8.230 nan 0.000 0.473 150 P HA 0.223 nan 4.420 nan 0.000 0.294 150 P C -1.188 175.895 177.300 -0.362 0.000 1.294 150 P CA -0.828 61.973 63.100 -0.498 0.000 0.827 150 P CB 1.361 32.223 31.700 -1.398 0.000 0.992 151 Q N 1.046 120.700 119.800 -0.243 0.000 2.395 151 Q HA 0.395 4.738 4.340 0.004 0.000 0.271 151 Q C 1.484 177.469 176.000 -0.026 0.000 1.026 151 Q CA 1.668 57.334 55.803 -0.228 0.000 0.900 151 Q CB -0.175 28.481 28.738 -0.137 0.000 1.266 151 Q HN 0.856 nan 8.270 nan 0.000 0.430 152 G N 0.401 109.184 108.800 -0.030 0.000 2.241 152 G HA2 -0.266 3.697 3.960 0.004 0.000 0.244 152 G HA3 -0.266 3.697 3.960 0.004 0.000 0.244 152 G C -0.587 174.436 174.900 0.205 0.000 0.998 152 G CA -0.093 45.115 45.100 0.180 0.000 0.621 152 G HN 0.610 nan 8.290 nan 0.000 0.519 153 W N 2.114 123.247 121.300 -0.279 0.000 2.316 153 W HA 0.668 5.330 4.660 0.004 0.000 0.321 153 W C 1.313 177.625 176.519 -0.345 0.000 1.203 153 W CA -0.379 56.702 57.345 -0.441 0.000 1.214 153 W CB 1.063 30.093 29.460 -0.717 0.000 1.169 153 W HN 0.067 nan 8.180 nan 0.000 0.561 154 K N 2.617 122.548 120.400 -0.782 0.000 2.057 154 K HA -0.092 4.231 4.320 0.004 0.000 0.206 154 K C 1.976 177.863 176.600 -1.190 0.000 1.050 154 K CA 1.879 57.701 56.287 -0.775 0.000 0.935 154 K CB -0.630 31.584 32.500 -0.476 0.000 0.715 154 K HN 0.766 nan 8.250 nan 0.000 0.439 155 G N 0.257 107.674 108.800 -2.305 0.000 2.422 155 G HA2 -0.235 3.728 3.960 0.004 0.000 0.218 155 G HA3 -0.235 3.728 3.960 0.004 0.000 0.218 155 G C 1.415 175.508 174.900 -1.346 0.000 1.146 155 G CA 1.001 44.753 45.100 -2.247 0.000 0.769 155 G HN 0.324 nan 8.290 nan 0.000 0.547 156 S N 1.857 117.006 115.700 -0.919 0.000 2.392 156 S HA -0.139 4.333 4.470 0.004 0.000 0.225 156 S C 0.441 174.956 174.600 -0.141 0.000 1.041 156 S CA 1.830 59.801 58.200 -0.382 0.000 1.100 156 S CB -1.172 61.549 63.200 -0.798 0.000 1.029 156 S HN 0.434 nan 8.310 nan 0.000 0.424 157 P HA -0.134 nan 4.420 nan 0.000 0.217 157 P C 1.213 178.461 177.300 -0.088 0.000 1.148 157 P CA 1.746 64.856 63.100 0.016 0.000 0.828 157 P CB -0.132 31.488 31.700 -0.134 0.000 0.783 158 A N 0.887 123.496 122.820 -0.352 0.000 1.819 158 A HA -0.136 4.187 4.320 0.004 0.000 0.215 158 A C 2.361 179.794 177.584 -0.252 0.000 1.226 158 A CA 1.530 53.317 52.037 -0.416 0.000 0.608 158 A CB -1.649 16.763 19.000 -0.981 0.000 0.877 158 A HN 0.070 nan 8.150 nan 0.000 0.452 159 I N -1.854 118.517 120.570 -0.331 0.000 2.358 159 I HA -0.253 3.920 4.170 0.004 0.000 0.257 159 I C 0.855 177.003 176.117 0.052 0.000 1.123 159 I CA 1.241 62.474 61.300 -0.112 0.000 1.393 159 I CB -0.205 37.754 38.000 -0.069 0.000 1.073 159 I HN 0.377 nan 8.210 nan 0.000 0.437 160 F N 1.144 121.043 119.950 -0.085 0.000 2.371 160 F HA 0.300 4.830 4.527 0.005 0.000 0.343 160 F C 0.739 176.465 175.800 -0.124 0.000 1.150 160 F CA -0.283 57.666 58.000 -0.085 0.000 1.220 160 F CB 0.203 39.160 39.000 -0.072 0.000 1.475 160 F HN -0.111 nan 8.300 nan 0.000 0.521 161 Q N 1.037 120.814 119.800 -0.038 0.000 2.519 161 Q HA 0.007 4.350 4.340 0.004 0.000 0.248 161 Q C 2.050 177.946 176.000 -0.173 0.000 0.804 161 Q CA 0.846 56.620 55.803 -0.048 0.000 0.979 161 Q CB 0.504 29.222 28.738 -0.033 0.000 1.282 161 Q HN 0.549 nan 8.270 nan 0.000 0.558 162 S N 0.050 115.639 115.700 -0.184 0.000 2.380 162 S HA -0.183 4.289 4.470 0.004 0.000 0.229 162 S C 1.862 176.280 174.600 -0.302 0.000 1.043 162 S CA 2.000 60.086 58.200 -0.189 0.000 1.038 162 S CB -0.454 62.650 63.200 -0.160 0.000 0.872 162 S HN 0.284 nan 8.310 nan 0.000 0.456 163 S N 0.960 116.343 115.700 -0.528 0.000 2.406 163 S HA 0.173 4.646 4.470 0.004 0.000 0.224 163 S C 1.742 175.920 174.600 -0.705 0.000 1.030 163 S CA 0.998 58.755 58.200 -0.738 0.000 0.958 163 S CB -0.404 62.074 63.200 -1.203 0.000 0.811 163 S HN 0.481 nan 8.310 nan 0.000 0.489 164 M N 2.665 121.918 119.600 -0.579 0.000 2.065 164 M HA -0.134 4.349 4.480 0.004 0.000 0.259 164 M C 2.348 178.525 176.300 -0.204 0.000 1.069 164 M CA 2.277 57.436 55.300 -0.236 0.000 1.110 164 M CB -1.475 31.138 32.600 0.021 0.000 1.328 164 M HN 0.453 nan 8.290 nan 0.000 0.405 165 T N -1.808 112.654 114.554 -0.154 0.000 2.684 165 T HA -0.238 4.114 4.350 0.004 0.000 0.267 165 T C 1.958 176.587 174.700 -0.118 0.000 1.036 165 T CA 1.933 63.978 62.100 -0.092 0.000 1.148 165 T CB -0.728 68.104 68.868 -0.059 0.000 0.863 165 T HN 0.540 nan 8.240 nan 0.000 0.436 166 K N 0.859 121.147 120.400 -0.187 0.000 2.107 166 K HA -0.159 4.164 4.320 0.004 0.000 0.211 166 K C 2.353 178.817 176.600 -0.226 0.000 1.049 166 K CA 2.039 58.210 56.287 -0.193 0.000 0.927 166 K CB -0.479 31.858 32.500 -0.273 0.000 0.714 166 K HN 0.649 nan 8.250 nan 0.000 0.452 167 I N -0.312 119.989 120.570 -0.448 0.000 2.584 167 I HA -0.131 4.042 4.170 0.004 0.000 0.255 167 I C 1.531 177.625 176.117 -0.039 0.000 1.145 167 I CA 0.873 61.851 61.300 -0.537 0.000 1.462 167 I CB 0.139 37.442 38.000 -1.161 0.000 1.102 167 I HN 0.188 nan 8.210 nan 0.000 0.433 168 L N 0.887 122.081 121.223 -0.047 0.000 2.492 168 L HA -0.069 4.273 4.340 0.004 0.000 0.223 168 L C 2.225 179.189 176.870 0.156 0.000 1.132 168 L CA 0.350 55.247 54.840 0.095 0.000 0.850 168 L CB -0.429 41.647 42.059 0.029 0.000 0.966 168 L HN 0.301 nan 8.230 nan 0.000 0.454 169 E N 1.360 121.618 120.200 0.097 0.000 2.055 169 E HA -0.235 4.118 4.350 0.004 0.000 0.209 169 E C -0.638 176.032 176.600 0.116 0.000 1.036 169 E CA 2.338 58.792 56.400 0.089 0.000 0.849 169 E CB -1.095 28.645 29.700 0.066 0.000 0.767 169 E HN 0.261 nan 8.360 nan 0.000 0.461 170 P HA -0.189 nan 4.420 nan 0.000 0.211 170 P C 1.592 178.937 177.300 0.074 0.000 1.179 170 P CA 1.522 64.665 63.100 0.072 0.000 0.910 170 P CB -0.454 31.256 31.700 0.017 0.000 0.785 171 F N 1.031 120.978 119.950 -0.005 0.000 2.154 171 F HA -0.224 4.305 4.527 0.004 0.000 0.301 171 F C 2.429 178.250 175.800 0.035 0.000 1.087 171 F CA 1.535 59.548 58.000 0.022 0.000 1.274 171 F CB -0.209 38.871 39.000 0.134 0.000 1.009 171 F HN -0.255 nan 8.300 nan 0.000 0.485 172 R N 0.709 121.368 120.500 0.265 0.000 2.073 172 R HA -0.124 4.219 4.340 0.004 0.000 0.234 172 R C 2.154 178.482 176.300 0.047 0.000 1.134 172 R CA 1.273 57.475 56.100 0.169 0.000 0.952 172 R CB -0.886 29.497 30.300 0.138 0.000 0.850 172 R HN 0.296 nan 8.270 nan 0.000 0.433 173 K N 1.373 121.787 120.400 0.023 0.000 2.009 173 K HA -0.163 4.160 4.320 0.004 0.000 0.210 173 K C 2.183 178.743 176.600 -0.066 0.000 1.049 173 K CA 1.416 57.695 56.287 -0.013 0.000 0.929 173 K CB -0.400 32.095 32.500 -0.007 0.000 0.714 173 K HN 0.356 nan 8.250 nan 0.000 0.440 174 Q N 0.830 120.554 119.800 -0.127 0.000 1.998 174 Q HA -0.168 4.174 4.340 0.004 0.000 0.209 174 Q C 0.094 175.962 176.000 -0.219 0.000 1.002 174 Q CA 1.549 57.228 55.803 -0.207 0.000 0.858 174 Q CB -0.247 28.280 28.738 -0.352 0.000 0.932 174 Q HN 0.328 nan 8.270 nan 0.000 0.416 175 N N 1.225 119.748 118.700 -0.295 0.000 2.699 175 N HA 0.125 4.868 4.740 0.004 0.000 0.232 175 N C -2.289 173.186 175.510 -0.058 0.000 1.027 175 N CA -1.117 51.816 53.050 -0.194 0.000 0.920 175 N CB 1.294 39.612 38.487 -0.281 0.000 1.148 175 N HN 0.135 nan 8.380 nan 0.000 0.509 176 P HA 0.054 nan 4.420 nan 0.000 0.255 176 P C -0.600 176.709 177.300 0.015 0.000 1.301 176 P CA 0.463 63.564 63.100 0.001 0.000 0.817 176 P CB 0.321 32.015 31.700 -0.009 0.000 1.259 177 D N -1.239 119.173 120.400 0.019 0.000 2.563 177 D HA 0.155 4.797 4.640 0.004 0.000 0.237 177 D C 0.158 176.489 176.300 0.050 0.000 1.282 177 D CA -0.453 53.562 54.000 0.025 0.000 0.816 177 D CB -0.244 40.564 40.800 0.013 0.000 1.066 177 D HN 0.176 nan 8.370 nan 0.000 0.501 178 I N 0.943 121.562 120.570 0.081 0.000 2.433 178 I HA 0.308 4.481 4.170 0.004 0.000 0.292 178 I C -0.598 175.596 176.117 0.128 0.000 1.001 178 I CA -1.199 60.175 61.300 0.123 0.000 1.119 178 I CB 2.554 40.670 38.000 0.194 0.000 1.289 178 I HN -0.261 nan 8.210 nan 0.000 0.438 179 V N 7.164 127.148 119.914 0.118 0.000 2.427 179 V HA 0.458 4.581 4.120 0.004 0.000 0.286 179 V C -0.006 176.186 176.094 0.163 0.000 1.034 179 V CA -0.520 61.853 62.300 0.123 0.000 0.893 179 V CB 1.646 33.523 31.823 0.089 0.000 0.982 179 V HN 0.437 nan 8.190 nan 0.000 0.452 180 I N 5.089 125.765 120.570 0.177 0.000 2.382 180 I HA 0.413 4.585 4.170 0.004 0.000 0.285 180 I C -1.109 175.173 176.117 0.275 0.000 1.007 180 I CA -0.474 60.940 61.300 0.190 0.000 1.142 180 I CB 1.198 39.271 38.000 0.123 0.000 1.289 180 I HN 0.688 nan 8.210 nan 0.000 0.453 181 Y N 6.478 126.895 120.300 0.194 0.000 2.393 181 Y HA 0.441 4.994 4.550 0.004 0.000 0.341 181 Y C -0.474 175.601 175.900 0.291 0.000 0.988 181 Y CA -0.551 57.684 58.100 0.226 0.000 1.078 181 Y CB 1.646 40.254 38.460 0.247 0.000 1.203 181 Y HN 0.524 nan 8.280 nan 0.000 0.453 182 Q N 4.882 124.447 119.800 -0.392 0.000 2.274 182 Q HA 0.296 4.639 4.340 0.004 0.000 0.260 182 Q C -2.218 173.502 176.000 -0.467 0.000 0.974 182 Q CA -0.997 54.629 55.803 -0.294 0.000 0.876 182 Q CB 1.765 30.425 28.738 -0.131 0.000 1.297 182 Q HN 0.835 nan 8.270 nan 0.000 0.446 183 Y N 6.123 126.293 120.300 -0.216 0.000 2.344 183 Y HA 0.193 4.745 4.550 0.004 0.000 0.328 183 Y C -0.016 175.924 175.900 0.068 0.000 1.067 183 Y CA -0.442 57.604 58.100 -0.089 0.000 1.247 183 Y CB 0.579 39.079 38.460 0.066 0.000 1.113 183 Y HN 0.899 nan 8.280 nan 0.000 0.465 184 M N 1.230 120.644 119.600 -0.310 0.000 7.319 184 M HA -0.397 4.086 4.480 0.004 0.000 0.292 184 M C 0.394 176.703 176.300 0.015 0.000 0.480 184 M CA 2.304 57.498 55.300 -0.178 0.000 1.311 184 M CB -1.527 31.025 32.600 -0.079 0.000 0.421 184 M HN 0.658 nan 8.290 nan 0.000 0.545 185 D N 0.889 121.344 120.400 0.092 0.000 2.350 185 D HA 0.176 4.818 4.640 0.004 0.000 0.213 185 D C -0.099 176.222 176.300 0.035 0.000 1.031 185 D CA 0.500 54.553 54.000 0.088 0.000 0.861 185 D CB 0.048 40.872 40.800 0.041 0.000 0.926 185 D HN 0.348 nan 8.370 nan 0.000 0.520 186 D N 0.314 120.761 120.400 0.079 0.000 2.181 186 D HA 0.350 4.993 4.640 0.004 0.000 0.248 186 D C -0.438 175.759 176.300 -0.172 0.000 1.020 186 D CA -0.535 53.420 54.000 -0.075 0.000 0.891 186 D CB 2.130 42.880 40.800 -0.082 0.000 1.187 186 D HN -0.123 nan 8.370 nan 0.000 0.443 187 L N 2.079 123.121 121.223 -0.302 0.000 2.333 187 L HA 0.324 4.666 4.340 0.004 0.000 0.280 187 L C -1.475 175.209 176.870 -0.309 0.000 1.004 187 L CA -0.625 54.087 54.840 -0.213 0.000 0.820 187 L CB 0.994 42.966 42.059 -0.145 0.000 1.247 187 L HN 0.262 nan 8.230 nan 0.000 0.416 188 Y N 4.233 124.567 120.300 0.056 0.000 2.369 188 Y HA 0.544 5.096 4.550 0.004 0.000 0.337 188 Y C -0.182 175.786 175.900 0.113 0.000 0.961 188 Y CA -0.767 57.402 58.100 0.115 0.000 1.186 188 Y CB 1.485 40.070 38.460 0.208 0.000 1.139 188 Y HN 0.200 nan 8.280 nan 0.000 0.494 189 V N 3.362 123.385 119.914 0.181 0.000 2.370 189 V HA 0.759 4.882 4.120 0.004 0.000 0.283 189 V C 0.274 176.467 176.094 0.165 0.000 1.023 189 V CA -0.688 61.693 62.300 0.135 0.000 0.857 189 V CB 1.381 33.225 31.823 0.035 0.000 0.985 189 V HN 0.896 nan 8.190 nan 0.000 0.443 190 G N 2.893 111.788 108.800 0.159 0.000 2.590 190 G HA2 0.705 4.667 3.960 0.004 0.000 0.310 190 G HA3 0.705 4.667 3.960 0.004 0.000 0.310 190 G C -0.442 174.535 174.900 0.127 0.000 1.347 190 G CA -0.022 45.157 45.100 0.132 0.000 0.963 190 G HN 0.882 nan 8.290 nan 0.000 0.494 191 S N 0.224 116.010 115.700 0.144 0.000 2.900 191 S HA 0.670 5.143 4.470 0.004 0.000 0.320 191 S C -0.602 174.015 174.600 0.028 0.000 1.130 191 S CA -0.696 57.580 58.200 0.126 0.000 0.863 191 S CB 2.480 65.837 63.200 0.262 0.000 1.295 191 S HN 0.310 nan 8.310 nan 0.000 0.596 192 D N -0.051 120.369 120.400 0.033 0.000 2.525 192 D HA 0.324 4.967 4.640 0.004 0.000 0.231 192 D C 0.162 176.464 176.300 0.004 0.000 1.216 192 D CA -0.003 53.989 54.000 -0.012 0.000 0.813 192 D CB 0.355 41.149 40.800 -0.010 0.000 1.108 192 D HN 0.405 nan 8.370 nan 0.000 0.524 193 L N 1.271 122.527 121.223 0.055 0.000 2.474 193 L HA 0.111 4.453 4.340 0.004 0.000 0.259 193 L C 1.030 177.928 176.870 0.048 0.000 1.232 193 L CA -0.343 54.538 54.840 0.069 0.000 0.821 193 L CB 0.087 42.223 42.059 0.127 0.000 1.108 193 L HN -0.100 nan 8.230 nan 0.000 0.495 194 E N 0.881 121.111 120.200 0.050 0.000 2.442 194 E HA -0.096 4.257 4.350 0.004 0.000 0.262 194 E C 0.253 176.896 176.600 0.072 0.000 1.004 194 E CA -0.016 56.408 56.400 0.039 0.000 0.928 194 E CB 0.537 30.259 29.700 0.036 0.000 0.937 194 E HN 0.405 nan 8.360 nan 0.000 0.446 195 I N 4.339 124.936 120.570 0.045 0.000 3.421 195 I HA 0.103 4.276 4.170 0.004 0.000 0.321 195 I C 0.897 177.076 176.117 0.103 0.000 1.159 195 I CA 1.234 62.577 61.300 0.071 0.000 1.207 195 I CB -0.585 37.436 38.000 0.036 0.000 0.988 195 I HN 0.688 nan 8.210 nan 0.000 0.569 196 G N -0.365 108.496 108.800 0.101 0.000 2.687 196 G HA2 -0.020 3.942 3.960 0.004 0.000 0.201 196 G HA3 -0.020 3.942 3.960 0.004 0.000 0.201 196 G C 1.006 175.953 174.900 0.079 0.000 1.211 196 G CA 0.285 45.431 45.100 0.078 0.000 0.637 196 G HN 0.518 nan 8.290 nan 0.000 0.900 197 Q N -0.051 119.799 119.800 0.084 0.000 2.320 197 Q HA 0.232 4.575 4.340 0.004 0.000 0.201 197 Q C 1.525 177.583 176.000 0.098 0.000 0.910 197 Q CA 0.602 56.448 55.803 0.072 0.000 0.946 197 Q CB -0.029 28.742 28.738 0.056 0.000 1.062 197 Q HN 0.634 nan 8.270 nan 0.000 0.503 198 H N 1.175 120.266 119.070 0.035 0.000 2.355 198 H HA 0.213 4.772 4.556 0.004 0.000 0.312 198 H C 1.805 177.158 175.328 0.041 0.000 1.051 198 H CA 0.896 56.967 56.048 0.039 0.000 1.389 198 H CB 0.306 30.083 29.762 0.025 0.000 1.455 198 H HN 0.065 nan 8.280 nan 0.000 0.575 199 R N -0.071 120.458 120.500 0.049 0.000 2.170 199 R HA -0.129 4.213 4.340 0.004 0.000 0.242 199 R C 2.201 178.475 176.300 -0.044 0.000 1.145 199 R CA 1.815 57.907 56.100 -0.012 0.000 0.984 199 R CB -0.428 29.915 30.300 0.072 0.000 0.869 199 R HN 0.614 nan 8.270 nan 0.000 0.455 200 T N -1.141 113.408 114.554 -0.010 0.000 2.852 200 T HA -0.025 4.328 4.350 0.004 0.000 0.256 200 T C 1.862 176.573 174.700 0.019 0.000 1.038 200 T CA 0.569 62.675 62.100 0.010 0.000 1.141 200 T CB -0.041 68.845 68.868 0.030 0.000 0.869 200 T HN -0.086 nan 8.240 nan 0.000 0.439 201 K N 0.873 121.287 120.400 0.023 0.000 2.173 201 K HA -0.007 4.316 4.320 0.004 0.000 0.207 201 K C 2.013 178.682 176.600 0.114 0.000 1.046 201 K CA 0.942 57.294 56.287 0.108 0.000 0.929 201 K CB -0.764 31.799 32.500 0.106 0.000 0.720 201 K HN 0.379 nan 8.250 nan 0.000 0.453 202 I N 0.919 121.454 120.570 -0.058 0.000 2.072 202 I HA -0.234 3.938 4.170 0.004 0.000 0.235 202 I C 2.099 178.182 176.117 -0.057 0.000 1.058 202 I CA 1.370 62.601 61.300 -0.116 0.000 1.320 202 I CB -1.030 36.858 38.000 -0.186 0.000 1.047 202 I HN 0.289 nan 8.210 nan 0.000 0.397 203 E N 0.567 120.751 120.200 -0.028 0.000 2.136 203 E HA -0.314 4.039 4.350 0.004 0.000 0.202 203 E C 2.004 178.632 176.600 0.048 0.000 1.019 203 E CA 1.718 58.121 56.400 0.005 0.000 0.819 203 E CB -0.290 29.420 29.700 0.018 0.000 0.739 203 E HN 0.502 nan 8.360 nan 0.000 0.458 204 E N 0.482 120.738 120.200 0.093 0.000 2.086 204 E HA -0.214 4.138 4.350 0.004 0.000 0.200 204 E C 2.349 179.069 176.600 0.199 0.000 1.012 204 E CA 1.191 57.695 56.400 0.173 0.000 0.812 204 E CB -0.228 29.628 29.700 0.260 0.000 0.743 204 E HN 0.234 nan 8.360 nan 0.000 0.453 205 L N 0.446 121.721 121.223 0.086 0.000 2.056 205 L HA -0.157 4.185 4.340 0.004 0.000 0.207 205 L C 2.835 179.676 176.870 -0.049 0.000 1.078 205 L CA 1.232 55.992 54.840 -0.134 0.000 0.749 205 L CB -0.271 41.429 42.059 -0.600 0.000 0.901 205 L HN 0.171 nan 8.230 nan 0.000 0.433 206 R N -0.588 119.889 120.500 -0.038 0.000 2.133 206 R HA -0.280 4.062 4.340 0.004 0.000 0.247 206 R C 2.175 178.507 176.300 0.053 0.000 1.151 206 R CA 2.113 58.210 56.100 -0.005 0.000 0.971 206 R CB 0.002 30.303 30.300 0.002 0.000 0.866 206 R HN 0.403 nan 8.270 nan 0.000 0.447 207 Q N -1.486 118.365 119.800 0.085 0.000 2.089 207 Q HA -0.114 4.228 4.340 0.004 0.000 0.195 207 Q C 1.859 177.947 176.000 0.147 0.000 0.963 207 Q CA 1.723 57.592 55.803 0.109 0.000 0.834 207 Q CB -0.349 28.456 28.738 0.110 0.000 0.906 207 Q HN 0.463 nan 8.270 nan 0.000 0.452 208 H N -0.020 119.113 119.070 0.105 0.000 2.390 208 H HA -0.134 4.425 4.556 0.004 0.000 0.298 208 H C 1.542 176.983 175.328 0.188 0.000 1.106 208 H CA 1.384 57.523 56.048 0.151 0.000 1.297 208 H CB -0.314 29.574 29.762 0.209 0.000 1.375 208 H HN 0.204 nan 8.280 nan 0.000 0.509 209 L N 0.034 121.173 121.223 -0.140 0.000 2.141 209 L HA -0.037 4.306 4.340 0.004 0.000 0.209 209 L C 1.896 178.774 176.870 0.013 0.000 1.094 209 L CA 1.152 55.893 54.840 -0.165 0.000 0.763 209 L CB -1.052 40.931 42.059 -0.127 0.000 0.908 209 L HN 0.440 nan 8.230 nan 0.000 0.437 210 L N -0.060 121.192 121.223 0.048 0.000 2.627 210 L HA 0.007 4.349 4.340 0.004 0.000 0.233 210 L C 2.333 179.238 176.870 0.057 0.000 1.144 210 L CA 0.795 55.675 54.840 0.065 0.000 0.892 210 L CB -0.817 41.283 42.059 0.068 0.000 1.039 210 L HN 0.422 nan 8.230 nan 0.000 0.442 211 R N -3.170 117.370 120.500 0.068 0.000 2.254 211 R HA 0.008 4.350 4.340 0.004 0.000 0.195 211 R C 1.303 177.525 176.300 -0.129 0.000 0.957 211 R CA 0.642 56.726 56.100 -0.026 0.000 1.024 211 R CB -0.473 29.816 30.300 -0.019 0.000 0.952 211 R HN 0.327 nan 8.270 nan 0.000 0.484 212 W N 0.847 122.130 121.300 -0.029 0.000 2.678 212 W HA 0.406 5.068 4.660 0.004 0.000 0.282 212 W C 0.423 176.937 176.519 -0.007 0.000 1.137 212 W CA 1.185 58.522 57.345 -0.014 0.000 1.515 212 W CB 0.495 29.937 29.460 -0.031 0.000 1.101 212 W HN 0.241 nan 8.180 nan 0.000 0.564 213 G N 0.857 109.799 108.800 0.238 0.000 2.525 213 G HA2 0.181 4.144 3.960 0.004 0.000 0.234 213 G HA3 0.181 4.144 3.960 0.004 0.000 0.234 213 G C -1.264 173.686 174.900 0.083 0.000 3.352 213 G CA -0.672 44.503 45.100 0.126 0.000 0.863 213 G HN 0.098 nan 8.290 nan 0.000 0.529 214 L N -0.331 120.931 121.223 0.065 0.000 2.834 214 L HA 0.934 5.277 4.340 0.004 0.000 0.236 214 L C -0.917 176.042 176.870 0.149 0.000 1.457 214 L CA -1.269 53.607 54.840 0.060 0.000 1.512 214 L CB 1.827 43.889 42.059 0.006 0.000 1.761 214 L HN 0.323 nan 8.230 nan 0.000 0.515 233 E N 7.049 126.980 120.200 -0.448 0.000 2.152 233 E HA 0.348 4.701 4.350 0.004 0.000 0.285 233 E C -0.388 175.850 176.600 -0.603 0.000 1.043 233 E CA -0.328 55.844 56.400 -0.379 0.000 0.839 233 E CB 1.633 31.233 29.700 -0.168 0.000 1.069 233 E HN 0.605 nan 8.360 nan 0.000 0.399 234 L N 2.398 123.325 121.223 -0.494 0.000 2.431 234 L HA 0.367 4.709 4.340 0.004 0.000 0.260 234 L C -0.046 176.314 176.870 -0.851 0.000 1.098 234 L CA -0.768 53.869 54.840 -0.338 0.000 0.800 234 L CB 0.423 42.487 42.059 0.009 0.000 1.210 234 L HN 0.561 nan 8.230 nan 0.000 0.465 235 H N -0.613 118.361 119.070 -0.160 0.000 2.699 235 H HA 0.183 4.742 4.556 0.004 0.000 0.256 235 H C -2.130 172.820 175.328 -0.630 0.000 1.376 235 H CA -1.024 54.846 56.048 -0.297 0.000 1.549 235 H CB 0.812 30.471 29.762 -0.173 0.000 1.686 235 H HN 0.259 nan 8.280 nan 0.000 0.550 236 P HA -0.231 nan 4.420 nan 0.000 0.216 236 P C 1.300 178.148 177.300 -0.753 0.000 1.154 236 P CA 1.841 64.136 63.100 -1.341 0.000 0.865 236 P CB 0.241 31.427 31.700 -0.858 0.000 0.789 237 D N 0.359 120.521 120.400 -0.397 0.000 2.357 237 D HA -0.213 4.429 4.640 0.004 0.000 0.216 237 D C 1.150 177.374 176.300 -0.126 0.000 0.973 237 D CA 1.154 55.028 54.000 -0.210 0.000 0.912 237 D CB -0.776 39.946 40.800 -0.131 0.000 0.900 237 D HN 0.321 nan 8.370 nan 0.000 0.501 238 K N -0.855 119.464 120.400 -0.134 0.000 2.498 238 K HA 0.111 4.434 4.320 0.004 0.000 0.207 238 K C -0.753 175.998 176.600 0.252 0.000 1.033 238 K CA -0.808 55.508 56.287 0.049 0.000 1.138 238 K CB -0.019 32.528 32.500 0.079 0.000 0.860 238 K HN -0.028 nan 8.250 nan 0.000 0.490 239 W N 3.063 124.389 121.300 0.043 0.000 2.311 239 W HA 0.254 4.917 4.660 0.005 0.000 0.317 239 W C 0.254 176.803 176.519 0.050 0.000 1.065 239 W CA -0.816 56.563 57.345 0.057 0.000 1.364 239 W CB 0.457 29.936 29.460 0.032 0.000 1.233 239 W HN 0.182 nan 8.180 nan 0.000 0.409 240 T N -1.686 113.024 114.554 0.260 0.000 2.572 240 T HA 0.669 5.022 4.350 0.004 0.000 0.244 240 T C -0.618 174.173 174.700 0.152 0.000 0.860 240 T CA -0.684 61.523 62.100 0.179 0.000 1.125 240 T CB 1.463 70.410 68.868 0.133 0.000 1.491 240 T HN -0.136 nan 8.240 nan 0.000 0.532 241 V N 1.894 121.885 119.914 0.127 0.000 2.266 241 V HA 0.387 4.510 4.120 0.004 0.000 0.266 241 V C -0.488 175.662 176.094 0.095 0.000 1.036 241 V CA -0.834 61.535 62.300 0.115 0.000 0.828 241 V CB -0.039 31.866 31.823 0.138 0.000 1.081 241 V HN 0.718 nan 8.190 nan 0.000 0.449 242 Q N 5.069 124.906 119.800 0.062 0.000 2.304 242 Q HA 0.159 4.501 4.340 0.004 0.000 0.301 242 Q C -1.815 174.212 176.000 0.045 0.000 1.063 242 Q CA -0.228 55.602 55.803 0.045 0.000 0.947 242 Q CB 0.297 29.046 28.738 0.017 0.000 1.201 242 Q HN 0.495 nan 8.270 nan 0.000 0.389 243 P HA 0.107 nan 4.420 nan 0.000 0.274 243 P C -0.716 176.564 177.300 -0.032 0.000 1.231 243 P CA -0.305 62.810 63.100 0.025 0.000 0.790 243 P CB 0.813 32.526 31.700 0.021 0.000 0.951 244 I N 2.342 122.878 120.570 -0.056 0.000 2.472 244 I HA 0.172 4.344 4.170 0.004 0.000 0.290 244 I C 0.894 176.953 176.117 -0.097 0.000 1.016 244 I CA -0.459 60.747 61.300 -0.156 0.000 1.348 244 I CB 1.391 39.275 38.000 -0.194 0.000 1.417 244 I HN 0.238 nan 8.210 nan 0.000 0.521 245 V N 5.481 125.331 119.914 -0.106 0.000 3.113 245 V HA 0.719 4.841 4.120 0.004 0.000 0.316 245 V C -0.649 175.437 176.094 -0.013 0.000 1.125 245 V CA -0.844 61.429 62.300 -0.045 0.000 1.026 245 V CB 2.433 34.235 31.823 -0.036 0.000 1.080 245 V HN 0.524 nan 8.190 nan 0.000 0.444 246 L N 1.570 122.809 121.223 0.026 0.000 2.354 246 L HA 0.665 5.008 4.340 0.004 0.000 0.264 246 L C -2.330 174.599 176.870 0.097 0.000 1.008 246 L CA -1.794 53.092 54.840 0.076 0.000 0.819 246 L CB 2.316 44.428 42.059 0.087 0.000 1.339 246 L HN 0.589 nan 8.230 nan 0.000 0.420 247 P HA 0.160 nan 4.420 nan 0.000 0.272 247 P C -1.230 176.186 177.300 0.194 0.000 1.223 247 P CA -0.262 62.909 63.100 0.118 0.000 0.784 247 P CB 1.056 32.809 31.700 0.089 0.000 0.923 248 E N 1.834 122.074 120.200 0.067 0.000 2.176 248 E HA 0.412 4.765 4.350 0.004 0.000 0.267 248 E C -0.594 175.946 176.600 -0.101 0.000 0.893 248 E CA -0.733 55.721 56.400 0.091 0.000 0.761 248 E CB 2.162 31.893 29.700 0.052 0.000 1.133 248 E HN 0.310 nan 8.360 nan 0.000 0.409 249 K N 1.399 121.699 120.400 -0.168 0.000 2.328 249 K HA 0.276 4.598 4.320 0.004 0.000 0.246 249 K C 0.488 176.931 176.600 -0.261 0.000 0.955 249 K CA -0.581 55.394 56.287 -0.520 0.000 0.817 249 K CB 1.490 33.022 32.500 -1.613 0.000 1.208 249 K HN 0.214 nan 8.250 nan 0.000 0.432 250 D N -0.118 120.133 120.400 -0.248 0.000 2.087 250 D HA -0.078 4.565 4.640 0.004 0.000 0.201 250 D C 0.059 176.305 176.300 -0.089 0.000 0.980 250 D CA 1.312 55.243 54.000 -0.116 0.000 0.849 250 D CB 0.158 40.894 40.800 -0.107 0.000 1.001 250 D HN 0.512 nan 8.370 nan 0.000 0.452 251 S N -0.929 114.676 115.700 -0.158 0.000 2.536 251 S HA 0.469 4.941 4.470 0.004 0.000 0.287 251 S C -1.303 173.193 174.600 -0.173 0.000 1.101 251 S CA -0.996 57.172 58.200 -0.053 0.000 0.950 251 S CB 1.497 64.694 63.200 -0.005 0.000 1.056 251 S HN 0.131 nan 8.310 nan 0.000 0.481 252 W N 1.678 122.975 121.300 -0.005 0.000 2.449 252 W HA 0.637 5.300 4.660 0.004 0.000 0.331 252 W C 0.832 177.348 176.519 -0.005 0.000 1.119 252 W CA -0.227 57.115 57.345 -0.005 0.000 1.240 252 W CB 1.727 31.184 29.460 -0.005 0.000 1.251 252 W HN 0.937 nan 8.180 nan 0.000 0.576 253 T N -2.623 112.048 114.554 0.195 0.000 2.883 253 T HA 0.396 4.748 4.350 0.004 0.000 0.284 253 T C 0.559 175.337 174.700 0.130 0.000 1.041 253 T CA -0.773 61.398 62.100 0.117 0.000 1.007 253 T CB 1.071 69.971 68.868 0.052 0.000 1.220 253 T HN 0.153 nan 8.240 nan 0.000 0.552 254 V N 1.398 121.361 119.914 0.081 0.000 2.295 254 V HA -0.176 3.947 4.120 0.004 0.000 0.246 254 V C 2.811 178.950 176.094 0.074 0.000 1.049 254 V CA 2.333 64.674 62.300 0.069 0.000 1.024 254 V CB -1.239 30.610 31.823 0.043 0.000 0.648 254 V HN 0.982 nan 8.190 nan 0.000 0.447 255 N N 0.036 118.773 118.700 0.062 0.000 2.043 255 N HA -0.244 4.498 4.740 0.004 0.000 0.193 255 N C 1.581 177.145 175.510 0.091 0.000 1.037 255 N CA 1.839 54.923 53.050 0.056 0.000 0.851 255 N CB -0.096 38.411 38.487 0.034 0.000 1.027 255 N HN 0.451 nan 8.380 nan 0.000 0.422 256 D N 0.895 121.366 120.400 0.119 0.000 2.133 256 D HA -0.172 4.470 4.640 0.004 0.000 0.192 256 D C 1.995 178.491 176.300 0.327 0.000 1.001 256 D CA 0.998 55.124 54.000 0.210 0.000 0.844 256 D CB -0.357 40.575 40.800 0.221 0.000 0.944 256 D HN 0.421 nan 8.370 nan 0.000 0.447 257 I N 0.725 121.456 120.570 0.269 0.000 2.163 257 I HA -0.268 3.905 4.170 0.004 0.000 0.240 257 I C 2.505 178.672 176.117 0.083 0.000 1.081 257 I CA 0.948 62.336 61.300 0.146 0.000 1.353 257 I CB -0.334 37.702 38.000 0.060 0.000 1.054 257 I HN 0.043 nan 8.210 nan 0.000 0.407 258 Q N 1.064 120.907 119.800 0.072 0.000 2.062 258 Q HA -0.287 4.056 4.340 0.004 0.000 0.209 258 Q C 2.222 178.256 176.000 0.056 0.000 0.996 258 Q CA 1.714 57.545 55.803 0.047 0.000 0.859 258 Q CB -0.411 28.352 28.738 0.042 0.000 0.920 258 Q HN 0.525 nan 8.270 nan 0.000 0.415 259 K N 0.366 120.813 120.400 0.079 0.000 2.063 259 K HA -0.173 4.149 4.320 0.004 0.000 0.208 259 K C 2.165 178.821 176.600 0.093 0.000 1.048 259 K CA 1.072 57.407 56.287 0.080 0.000 0.928 259 K CB -0.283 32.268 32.500 0.085 0.000 0.713 259 K HN 0.090 nan 8.250 nan 0.000 0.442 260 L N 1.077 122.375 121.223 0.125 0.000 2.046 260 L HA -0.142 4.201 4.340 0.004 0.000 0.208 260 L C 2.010 178.905 176.870 0.042 0.000 1.077 260 L CA 1.451 56.355 54.840 0.107 0.000 0.747 260 L CB -0.355 41.764 42.059 0.099 0.000 0.896 260 L HN -0.118 nan 8.230 nan 0.000 0.432 261 V N 0.285 120.209 119.914 0.016 0.000 2.343 261 V HA -0.207 3.915 4.120 0.004 0.000 0.247 261 V C 2.636 178.732 176.094 0.003 0.000 1.051 261 V CA 1.706 64.001 62.300 -0.008 0.000 1.036 261 V CB -1.668 30.146 31.823 -0.014 0.000 0.654 261 V HN 0.639 nan 8.190 nan 0.000 0.451 262 G N -0.032 108.781 108.800 0.022 0.000 2.480 262 G HA2 -0.367 3.596 3.960 0.004 0.000 0.216 262 G HA3 -0.367 3.596 3.960 0.004 0.000 0.216 262 G C 1.611 176.527 174.900 0.027 0.000 1.200 262 G CA 1.324 46.439 45.100 0.026 0.000 0.782 262 G HN 0.517 nan 8.290 nan 0.000 0.554 263 K N 0.007 120.436 120.400 0.047 0.000 2.026 263 K HA 0.052 4.375 4.320 0.004 0.000 0.208 263 K C 2.555 179.153 176.600 -0.003 0.000 1.048 263 K CA 0.942 57.271 56.287 0.070 0.000 0.929 263 K CB -0.369 32.251 32.500 0.200 0.000 0.713 263 K HN 0.311 nan 8.250 nan 0.000 0.439 264 L N 1.121 122.356 121.223 0.019 0.000 1.990 264 L HA -0.275 4.068 4.340 0.004 0.000 0.213 264 L C 2.449 179.265 176.870 -0.089 0.000 1.072 264 L CA 1.812 56.637 54.840 -0.024 0.000 0.755 264 L CB -0.804 41.240 42.059 -0.025 0.000 0.889 264 L HN 0.424 nan 8.230 nan 0.000 0.432 265 N N -0.248 118.409 118.700 -0.071 0.000 2.061 265 N HA -0.284 4.459 4.740 0.004 0.000 0.193 265 N C 1.646 177.052 175.510 -0.175 0.000 1.030 265 N CA 1.685 54.674 53.050 -0.102 0.000 0.856 265 N CB -0.322 38.128 38.487 -0.061 0.000 1.023 265 N HN 0.425 nan 8.380 nan 0.000 0.424 266 W N 1.489 122.550 121.300 -0.399 0.000 2.289 266 W HA -0.285 4.378 4.660 0.005 0.000 0.328 266 W C 2.068 178.160 176.519 -0.713 0.000 1.241 266 W CA 2.522 59.509 57.345 -0.597 0.000 1.221 266 W CB -1.149 27.805 29.460 -0.843 0.000 1.175 266 W HN 0.201 nan 8.180 nan 0.000 0.457 267 A N 1.029 123.489 122.820 -0.601 0.000 2.009 267 A HA -0.360 3.963 4.320 0.004 0.000 0.222 267 A C 2.118 179.563 177.584 -0.232 0.000 1.175 267 A CA 3.536 55.318 52.037 -0.425 0.000 0.651 267 A CB -1.489 17.405 19.000 -0.176 0.000 0.815 267 A HN 0.565 nan 8.150 nan 0.000 0.459 268 S N -0.621 114.923 115.700 -0.260 0.000 2.402 268 S HA -0.329 4.144 4.470 0.004 0.000 0.233 268 S C 1.877 176.301 174.600 -0.292 0.000 1.030 268 S CA 1.681 59.759 58.200 -0.202 0.000 1.003 268 S CB -0.595 62.485 63.200 -0.199 0.000 0.813 268 S HN 0.731 nan 8.310 nan 0.000 0.477 269 Q N 0.621 120.107 119.800 -0.525 0.000 2.084 269 Q HA 0.016 4.359 4.340 0.004 0.000 0.202 269 Q C 2.275 177.952 176.000 -0.538 0.000 0.978 269 Q CA 1.901 57.294 55.803 -0.682 0.000 0.844 269 Q CB -0.373 27.592 28.738 -1.289 0.000 0.898 269 Q HN 0.661 nan 8.270 nan 0.000 0.426 270 I N -0.953 119.352 120.570 -0.443 0.000 2.162 270 I HA -0.193 3.980 4.170 0.004 0.000 0.238 270 I C 0.262 176.142 176.117 -0.396 0.000 1.076 270 I CA 0.820 61.914 61.300 -0.343 0.000 1.353 270 I CB 0.053 37.936 38.000 -0.194 0.000 1.063 270 I HN 0.094 nan 8.210 nan 0.000 0.408 271 Y N 2.208 122.425 120.300 -0.139 0.000 2.595 271 Y HA 0.232 4.784 4.550 0.004 0.000 0.336 271 Y C -1.532 174.284 175.900 -0.139 0.000 0.996 271 Y CA -2.331 55.700 58.100 -0.115 0.000 1.260 271 Y CB 0.033 38.449 38.460 -0.073 0.000 1.108 271 Y HN 0.052 nan 8.280 nan 0.000 0.509 272 P HA -0.090 nan 4.420 nan 0.000 0.230 272 P C 1.229 178.500 177.300 -0.048 0.000 1.158 272 P CA 1.061 64.114 63.100 -0.078 0.000 0.769 272 P CB 0.370 32.010 31.700 -0.100 0.000 0.807 273 G N -0.253 108.537 108.800 -0.016 0.000 2.985 273 G HA2 0.100 4.063 3.960 0.004 0.000 0.209 273 G HA3 0.100 4.063 3.960 0.004 0.000 0.209 273 G C 0.673 175.560 174.900 -0.022 0.000 1.165 273 G CA -0.265 44.824 45.100 -0.019 0.000 0.776 273 G HN 0.232 nan 8.290 nan 0.000 0.541 274 I N 1.260 121.817 120.570 -0.021 0.000 2.588 274 I HA 0.195 4.368 4.170 0.004 0.000 0.283 274 I C -0.039 176.045 176.117 -0.054 0.000 1.119 274 I CA 0.017 61.293 61.300 -0.039 0.000 1.419 274 I CB 1.070 39.044 38.000 -0.042 0.000 1.394 274 I HN -0.127 nan 8.210 nan 0.000 0.562 275 K N 5.247 125.614 120.400 -0.056 0.000 2.340 275 K HA 0.562 4.885 4.320 0.004 0.000 0.244 275 K C -0.080 176.482 176.600 -0.064 0.000 0.973 275 K CA -0.557 55.695 56.287 -0.058 0.000 0.828 275 K CB 2.435 34.904 32.500 -0.052 0.000 1.226 275 K HN 0.442 nan 8.250 nan 0.000 0.437 276 V N -1.659 118.218 119.914 -0.063 0.000 3.486 276 V HA 0.125 4.247 4.120 0.004 0.000 0.335 276 V C 1.104 177.161 176.094 -0.060 0.000 1.506 276 V CA -0.270 61.990 62.300 -0.066 0.000 1.206 276 V CB 0.062 31.847 31.823 -0.063 0.000 1.049 276 V HN 0.763 nan 8.190 nan 0.000 0.502 277 R N 0.060 120.527 120.500 -0.055 0.000 2.092 277 R HA 0.015 4.358 4.340 0.004 0.000 0.231 277 R C 1.853 178.123 176.300 -0.051 0.000 1.119 277 R CA 1.617 57.688 56.100 -0.048 0.000 0.970 277 R CB -0.564 29.711 30.300 -0.043 0.000 0.864 277 R HN 0.469 nan 8.270 nan 0.000 0.440 278 Q N 1.048 120.813 119.800 -0.058 0.000 2.172 278 Q HA 0.053 4.396 4.340 0.004 0.000 0.200 278 Q C 2.271 178.226 176.000 -0.075 0.000 0.964 278 Q CA 1.043 56.809 55.803 -0.063 0.000 0.855 278 Q CB -0.027 28.671 28.738 -0.067 0.000 0.918 278 Q HN 0.431 nan 8.270 nan 0.000 0.444 279 L N -0.686 120.484 121.223 -0.088 0.000 2.156 279 L HA -0.130 4.213 4.340 0.004 0.000 0.208 279 L C 2.457 179.283 176.870 -0.074 0.000 1.095 279 L CA 0.458 55.235 54.840 -0.105 0.000 0.770 279 L CB -0.273 41.709 42.059 -0.128 0.000 0.914 279 L HN 0.225 nan 8.230 nan 0.000 0.439 280 C N -0.045 119.221 119.300 -0.058 0.000 2.457 280 C HA -0.106 4.356 4.460 0.004 0.000 0.278 280 C C 2.774 177.743 174.990 -0.035 0.000 1.309 280 C CA 0.524 59.517 59.018 -0.041 0.000 1.735 280 C CB -0.474 27.244 27.740 -0.037 0.000 1.992 280 C HN 0.401 nan 8.230 nan 0.000 0.493 281 K N 0.593 120.970 120.400 -0.039 0.000 2.113 281 K HA -0.145 4.178 4.320 0.004 0.000 0.208 281 K C 1.625 178.208 176.600 -0.029 0.000 1.047 281 K CA 1.211 57.479 56.287 -0.032 0.000 0.928 281 K CB -0.314 32.165 32.500 -0.034 0.000 0.716 281 K HN 0.542 nan 8.250 nan 0.000 0.446 282 L N 0.676 121.878 121.223 -0.036 0.000 2.362 282 L HA -0.131 4.212 4.340 0.004 0.000 0.219 282 L C 1.893 178.754 176.870 -0.016 0.000 1.134 282 L CA 0.699 55.522 54.840 -0.029 0.000 0.807 282 L CB -0.244 41.789 42.059 -0.043 0.000 0.927 282 L HN 0.181 nan 8.230 nan 0.000 0.447 283 L N -0.992 120.221 121.223 -0.015 0.000 2.554 283 L HA 0.110 4.453 4.340 0.004 0.000 0.225 283 L C 0.864 177.731 176.870 -0.005 0.000 1.104 283 L CA -0.199 54.637 54.840 -0.006 0.000 0.866 283 L CB -0.026 42.031 42.059 -0.004 0.000 1.047 283 L HN 0.112 nan 8.230 nan 0.000 0.468 284 R N 1.761 122.255 120.500 -0.009 0.000 2.501 284 R HA 0.240 4.583 4.340 0.004 0.000 0.319 284 R C 0.451 176.749 176.300 -0.004 0.000 0.913 284 R CA 0.797 56.893 56.100 -0.008 0.000 1.104 284 R CB -0.303 29.991 30.300 -0.011 0.000 0.901 284 R HN 0.323 nan 8.270 nan 0.000 0.407 285 G N 0.877 109.676 108.800 -0.003 0.000 2.332 285 G HA2 -0.059 3.903 3.960 0.004 0.000 0.265 285 G HA3 -0.059 3.903 3.960 0.004 0.000 0.265 285 G C -0.812 174.088 174.900 0.001 0.000 1.329 285 G CA -0.685 44.414 45.100 -0.000 0.000 0.949 285 G HN 0.315 nan 8.290 nan 0.000 0.476 286 T N 1.695 116.250 114.554 0.003 0.000 4.003 286 T HA 0.308 4.661 4.350 0.004 0.000 0.239 286 T C 0.249 174.952 174.700 0.005 0.000 0.992 286 T CA -0.394 61.708 62.100 0.004 0.000 1.317 286 T CB 0.090 68.959 68.868 0.003 0.000 0.940 286 T HN 0.742 nan 8.240 nan 0.000 0.593 287 K N 0.605 121.010 120.400 0.007 0.000 2.118 287 K HA 0.764 5.086 4.320 0.004 0.000 0.240 287 K C 0.402 177.009 176.600 0.011 0.000 1.035 287 K CA -0.672 55.621 56.287 0.009 0.000 0.899 287 K CB 0.593 33.100 32.500 0.011 0.000 1.085 287 K HN 0.199 nan 8.250 nan 0.000 0.498 288 A N 0.890 123.717 122.820 0.011 0.000 2.445 288 A HA 0.079 4.402 4.320 0.004 0.000 0.242 288 A C 0.977 178.570 177.584 0.015 0.000 1.075 288 A CA -0.508 51.536 52.037 0.011 0.000 0.777 288 A CB 0.090 19.096 19.000 0.010 0.000 1.013 288 A HN 0.680 nan 8.150 nan 0.000 0.493 289 L N 1.901 123.133 121.223 0.014 0.000 2.217 289 L HA -0.066 4.276 4.340 0.004 0.000 0.211 289 L C 2.579 179.460 176.870 0.019 0.000 1.107 289 L CA 2.764 57.615 54.840 0.017 0.000 0.783 289 L CB -0.461 41.607 42.059 0.014 0.000 0.919 289 L HN 0.915 nan 8.230 nan 0.000 0.442 290 T N -4.082 110.481 114.554 0.014 0.000 3.081 290 T HA -0.017 4.336 4.350 0.004 0.000 0.255 290 T C 0.930 175.641 174.700 0.017 0.000 1.113 290 T CA -0.345 61.763 62.100 0.013 0.000 1.082 290 T CB -0.351 68.520 68.868 0.005 0.000 0.939 290 T HN 0.253 nan 8.240 nan 0.000 0.506 291 E N 2.483 122.695 120.200 0.020 0.000 2.463 291 E HA 0.084 4.437 4.350 0.004 0.000 0.248 291 E C -0.108 176.512 176.600 0.034 0.000 1.106 291 E CA -0.222 56.192 56.400 0.022 0.000 0.946 291 E CB 0.459 30.171 29.700 0.020 0.000 0.971 291 E HN 0.313 nan 8.360 nan 0.000 0.478 292 V N 6.879 126.814 119.914 0.034 0.000 2.540 292 V HA 0.099 4.222 4.120 0.004 0.000 0.297 292 V C -0.047 176.082 176.094 0.058 0.000 1.024 292 V CA 0.265 62.595 62.300 0.050 0.000 1.105 292 V CB 0.175 32.020 31.823 0.037 0.000 0.938 292 V HN 0.487 nan 8.190 nan 0.000 0.482 293 I N 8.525 129.145 120.570 0.084 0.000 2.530 293 I HA 0.512 4.685 4.170 0.004 0.000 0.297 293 I C -2.210 173.957 176.117 0.082 0.000 1.011 293 I CA -2.012 59.330 61.300 0.069 0.000 1.107 293 I CB 2.343 40.378 38.000 0.057 0.000 1.285 293 I HN 0.543 nan 8.210 nan 0.000 0.436 294 P HA 0.312 nan 4.420 nan 0.000 0.284 294 P C -1.099 176.212 177.300 0.017 0.000 1.253 294 P CA -0.407 62.721 63.100 0.046 0.000 0.800 294 P CB 1.240 32.958 31.700 0.030 0.000 0.961 295 L N 2.935 124.162 121.223 0.007 0.000 2.281 295 L HA 0.219 4.562 4.340 0.004 0.000 0.285 295 L C 1.656 178.503 176.870 -0.038 0.000 1.074 295 L CA -0.453 54.357 54.840 -0.049 0.000 0.817 295 L CB 0.740 42.743 42.059 -0.094 0.000 1.168 295 L HN 0.500 nan 8.230 nan 0.000 0.434 296 T N -1.297 113.229 114.554 -0.047 0.000 2.701 296 T HA 0.042 4.395 4.350 0.004 0.000 0.303 296 T C 0.990 175.666 174.700 -0.040 0.000 1.030 296 T CA -0.608 61.470 62.100 -0.036 0.000 1.010 296 T CB 1.031 69.876 68.868 -0.038 0.000 1.007 296 T HN 0.513 nan 8.240 nan 0.000 0.532 297 E N 0.204 120.386 120.200 -0.031 0.000 2.347 297 E HA -0.053 4.299 4.350 0.004 0.000 0.196 297 E C 1.894 178.471 176.600 -0.038 0.000 1.008 297 E CA 0.662 57.044 56.400 -0.030 0.000 0.852 297 E CB -0.025 29.662 29.700 -0.021 0.000 0.783 297 E HN 0.667 nan 8.360 nan 0.000 0.505 298 E N 0.763 120.938 120.200 -0.042 0.000 2.051 298 E HA -0.021 4.332 4.350 0.004 0.000 0.189 298 E C 1.919 178.481 176.600 -0.064 0.000 0.979 298 E CA 1.143 57.515 56.400 -0.047 0.000 0.803 298 E CB -0.343 29.331 29.700 -0.043 0.000 0.761 298 E HN 0.207 nan 8.360 nan 0.000 0.451 299 A N 1.281 124.054 122.820 -0.080 0.000 1.898 299 A HA -0.187 4.135 4.320 0.004 0.000 0.216 299 A C 1.945 179.454 177.584 -0.124 0.000 1.181 299 A CA 1.344 53.312 52.037 -0.115 0.000 0.620 299 A CB -0.401 18.512 19.000 -0.144 0.000 0.819 299 A HN 0.109 nan 8.150 nan 0.000 0.442 300 E N -0.443 119.697 120.200 -0.101 0.000 2.085 300 E HA -0.220 4.132 4.350 0.004 0.000 0.194 300 E C 1.971 178.530 176.600 -0.068 0.000 0.994 300 E CA 1.441 57.790 56.400 -0.085 0.000 0.801 300 E CB -0.428 29.241 29.700 -0.052 0.000 0.743 300 E HN 0.547 nan 8.360 nan 0.000 0.453 301 L N 1.618 122.806 121.223 -0.058 0.000 1.988 301 L HA -0.157 4.185 4.340 0.004 0.000 0.207 301 L C 2.315 179.152 176.870 -0.055 0.000 1.071 301 L CA 2.114 56.926 54.840 -0.047 0.000 0.744 301 L CB -0.830 41.205 42.059 -0.040 0.000 0.893 301 L HN 0.050 nan 8.230 nan 0.000 0.433 302 E N -0.494 119.667 120.200 -0.066 0.000 2.108 302 E HA -0.287 4.065 4.350 0.004 0.000 0.203 302 E C 2.285 178.838 176.600 -0.077 0.000 1.022 302 E CA 2.212 58.569 56.400 -0.071 0.000 0.823 302 E CB -0.334 29.317 29.700 -0.083 0.000 0.744 302 E HN 0.589 nan 8.360 nan 0.000 0.456 303 L N 0.018 121.183 121.223 -0.097 0.000 1.970 303 L HA -0.249 4.093 4.340 0.004 0.000 0.212 303 L C 2.673 179.507 176.870 -0.061 0.000 1.071 303 L CA 1.357 56.139 54.840 -0.096 0.000 0.751 303 L CB -0.645 41.339 42.059 -0.126 0.000 0.889 303 L HN 0.295 nan 8.230 nan 0.000 0.432 304 A N -0.406 122.384 122.820 -0.050 0.000 1.884 304 A HA -0.315 4.007 4.320 0.004 0.000 0.219 304 A C 2.111 179.674 177.584 -0.034 0.000 1.197 304 A CA 2.256 54.273 52.037 -0.032 0.000 0.637 304 A CB -0.749 18.235 19.000 -0.026 0.000 0.827 304 A HN 0.513 nan 8.150 nan 0.000 0.450 305 E N -0.604 119.573 120.200 -0.039 0.000 2.038 305 E HA -0.222 4.130 4.350 0.004 0.000 0.195 305 E C 2.007 178.578 176.600 -0.048 0.000 1.000 305 E CA 1.281 57.658 56.400 -0.038 0.000 0.803 305 E CB -0.236 29.442 29.700 -0.037 0.000 0.750 305 E HN 0.584 nan 8.360 nan 0.000 0.448 306 N N 0.696 119.362 118.700 -0.057 0.000 2.094 306 N HA -0.180 4.563 4.740 0.004 0.000 0.191 306 N C 1.756 177.219 175.510 -0.079 0.000 1.023 306 N CA 1.122 54.130 53.050 -0.070 0.000 0.857 306 N CB -0.330 38.118 38.487 -0.065 0.000 1.013 306 N HN 0.146 nan 8.380 nan 0.000 0.426 307 R N 0.819 121.285 120.500 -0.056 0.000 2.091 307 R HA -0.037 4.306 4.340 0.004 0.000 0.238 307 R C 1.823 178.089 176.300 -0.058 0.000 1.136 307 R CA 0.920 56.991 56.100 -0.048 0.000 0.959 307 R CB -0.109 30.178 30.300 -0.023 0.000 0.856 307 R HN 0.302 nan 8.270 nan 0.000 0.437 308 E N 0.534 120.705 120.200 -0.047 0.000 2.204 308 E HA -0.118 4.235 4.350 0.004 0.000 0.194 308 E C 1.921 178.490 176.600 -0.052 0.000 0.989 308 E CA 0.819 57.197 56.400 -0.037 0.000 0.824 308 E CB 0.061 29.749 29.700 -0.021 0.000 0.756 308 E HN 0.415 nan 8.360 nan 0.000 0.477 309 I N 0.513 121.032 120.570 -0.085 0.000 2.761 309 I HA -0.168 4.004 4.170 0.004 0.000 0.261 309 I C 1.765 177.727 176.117 -0.259 0.000 1.198 309 I CA 0.533 61.766 61.300 -0.111 0.000 1.482 309 I CB 0.101 38.041 38.000 -0.100 0.000 1.100 309 I HN 0.006 nan 8.210 nan 0.000 0.445 310 L N 0.230 121.272 121.223 -0.300 0.000 2.611 310 L HA 0.050 4.393 4.340 0.004 0.000 0.229 310 L C 1.717 178.493 176.870 -0.156 0.000 1.137 310 L CA 0.200 54.800 54.840 -0.400 0.000 0.901 310 L CB -0.308 41.569 42.059 -0.304 0.000 1.098 310 L HN 0.078 nan 8.230 nan 0.000 0.456 311 K N 0.597 120.955 120.400 -0.070 0.000 2.525 311 K HA 0.072 4.394 4.320 0.004 0.000 0.192 311 K C -0.157 176.472 176.600 0.048 0.000 1.029 311 K CA 0.565 56.850 56.287 -0.004 0.000 1.029 311 K CB 0.243 32.747 32.500 0.006 0.000 0.814 311 K HN 0.413 nan 8.250 nan 0.000 0.503 312 E N -0.188 120.066 120.200 0.090 0.000 2.392 312 E HA 0.248 4.600 4.350 0.004 0.000 0.279 312 E C -2.803 173.962 176.600 0.276 0.000 0.964 312 E CA -2.196 54.301 56.400 0.162 0.000 0.777 312 E CB 1.923 31.724 29.700 0.169 0.000 1.249 312 E HN -0.178 nan 8.360 nan 0.000 0.449 313 P HA -0.018 nan 4.420 nan 0.000 0.270 313 P C -0.430 176.984 177.300 0.189 0.000 1.227 313 P CA -0.353 62.889 63.100 0.237 0.000 0.788 313 P CB 0.471 32.268 31.700 0.160 0.000 0.926 314 V N 1.728 121.638 119.914 -0.007 0.000 3.096 314 V HA -0.002 4.120 4.120 0.004 0.000 0.306 314 V C 0.388 176.506 176.094 0.041 0.000 1.088 314 V CA 0.065 62.258 62.300 -0.178 0.000 1.129 314 V CB -0.088 31.480 31.823 -0.425 0.000 1.014 314 V HN 0.468 nan 8.190 nan 0.000 0.486 315 H N 2.743 121.756 119.070 -0.096 0.000 2.551 315 H HA 0.410 4.968 4.556 0.004 0.000 0.358 315 H C 1.055 176.303 175.328 -0.133 0.000 1.151 315 H CA -0.107 55.897 56.048 -0.073 0.000 1.374 315 H CB 0.729 30.478 29.762 -0.023 0.000 1.473 315 H HN 1.085 nan 8.280 nan 0.000 0.574 316 G N 1.482 110.234 108.800 -0.080 0.000 2.367 316 G HA2 -0.219 3.743 3.960 0.004 0.000 0.295 316 G HA3 -0.219 3.743 3.960 0.004 0.000 0.295 316 G C -0.532 174.074 174.900 -0.490 0.000 1.019 316 G CA 0.127 45.063 45.100 -0.274 0.000 1.224 316 G HN 0.413 nan 8.290 nan 0.000 0.510 317 V N 1.946 121.383 119.914 -0.795 0.000 2.376 317 V HA 0.650 4.772 4.120 0.004 0.000 0.287 317 V C -0.480 175.236 176.094 -0.630 0.000 1.015 317 V CA -0.919 61.097 62.300 -0.473 0.000 0.834 317 V CB 0.978 32.683 31.823 -0.197 0.000 1.001 317 V HN 0.387 nan 8.190 nan 0.000 0.428 318 Y N 2.673 123.023 120.300 0.083 0.000 2.499 318 Y HA 0.494 5.047 4.550 0.004 0.000 0.347 318 Y C -0.323 175.642 175.900 0.108 0.000 0.987 318 Y CA -1.581 56.587 58.100 0.113 0.000 1.044 318 Y CB 1.551 40.063 38.460 0.086 0.000 1.245 318 Y HN 0.649 nan 8.280 nan 0.000 0.461 319 Y N 2.736 123.168 120.300 0.221 0.000 2.496 319 Y HA 0.218 4.770 4.550 0.004 0.000 0.334 319 Y C -0.276 175.657 175.900 0.056 0.000 1.080 319 Y CA -0.140 58.007 58.100 0.078 0.000 1.355 319 Y CB 0.391 38.926 38.460 0.125 0.000 1.193 319 Y HN 0.556 nan 8.280 nan 0.000 0.523 320 D N 8.857 128.863 120.400 -0.657 0.000 2.329 320 D HA 0.235 4.878 4.640 0.004 0.000 0.232 320 D C -2.112 173.695 176.300 -0.821 0.000 1.088 320 D CA -2.389 51.321 54.000 -0.484 0.000 0.835 320 D CB 1.957 42.586 40.800 -0.284 0.000 1.078 320 D HN 0.400 nan 8.370 nan 0.000 0.495 321 P HA 0.007 nan 4.420 nan 0.000 0.249 321 P C 0.499 177.737 177.300 -0.102 0.000 1.229 321 P CA 0.183 63.187 63.100 -0.161 0.000 0.788 321 P CB 0.151 32.013 31.700 0.270 0.000 1.072 322 S N -1.676 113.944 115.700 -0.132 0.000 2.583 322 S HA 0.294 4.766 4.470 0.004 0.000 0.239 322 S C 0.456 174.989 174.600 -0.111 0.000 0.966 322 S CA -0.384 57.766 58.200 -0.083 0.000 0.973 322 S CB -0.314 62.851 63.200 -0.057 0.000 0.794 322 S HN 0.020 nan 8.310 nan 0.000 0.463 323 K N 0.375 120.671 120.400 -0.174 0.000 2.439 323 K HA 0.474 4.796 4.320 0.004 0.000 0.260 323 K C -1.597 174.891 176.600 -0.187 0.000 1.032 323 K CA -0.946 55.237 56.287 -0.174 0.000 0.882 323 K CB 1.054 33.431 32.500 -0.205 0.000 1.420 323 K HN 0.106 nan 8.250 nan 0.000 0.455 324 D N 1.268 121.566 120.400 -0.170 0.000 2.163 324 D HA 0.230 4.873 4.640 0.004 0.000 0.248 324 D C -0.490 175.671 176.300 -0.233 0.000 1.035 324 D CA -0.546 53.354 54.000 -0.166 0.000 0.872 324 D CB 1.313 42.033 40.800 -0.133 0.000 1.183 324 D HN 0.015 nan 8.370 nan 0.000 0.445 325 L N 1.924 123.009 121.223 -0.231 0.000 2.397 325 L HA 0.372 4.715 4.340 0.004 0.000 0.271 325 L C 0.312 176.969 176.870 -0.355 0.000 1.148 325 L CA 0.000 54.649 54.840 -0.319 0.000 0.825 325 L CB 0.360 42.250 42.059 -0.282 0.000 1.117 325 L HN 0.276 nan 8.230 nan 0.000 0.456 326 I N 2.145 122.405 120.570 -0.517 0.000 2.608 326 I HA 0.674 4.846 4.170 0.004 0.000 0.295 326 I C -0.439 175.264 176.117 -0.690 0.000 1.049 326 I CA -0.759 60.165 61.300 -0.627 0.000 1.063 326 I CB 2.155 39.653 38.000 -0.837 0.000 1.248 326 I HN 0.640 nan 8.210 nan 0.000 0.424 327 A N 4.899 127.354 122.820 -0.608 0.000 2.359 327 A HA 0.649 4.972 4.320 0.004 0.000 0.303 327 A C -1.015 176.342 177.584 -0.379 0.000 1.066 327 A CA -0.476 51.221 52.037 -0.567 0.000 0.730 327 A CB 1.527 19.915 19.000 -1.021 0.000 1.211 327 A HN 0.748 nan 8.150 nan 0.000 0.439 328 E N 1.938 122.078 120.200 -0.100 0.000 2.212 328 E HA 0.707 5.059 4.350 0.004 0.000 0.268 328 E C -1.428 175.210 176.600 0.063 0.000 0.902 328 E CA -0.515 55.901 56.400 0.027 0.000 0.779 328 E CB 1.581 31.387 29.700 0.177 0.000 1.172 328 E HN 0.644 nan 8.360 nan 0.000 0.409 329 I N 2.707 123.334 120.570 0.094 0.000 2.582 329 I HA 0.263 4.436 4.170 0.004 0.000 0.292 329 I C -0.906 175.325 176.117 0.190 0.000 1.066 329 I CA -0.889 60.515 61.300 0.173 0.000 1.053 329 I CB 2.059 40.191 38.000 0.222 0.000 1.241 329 I HN 0.358 nan 8.210 nan 0.000 0.421 330 Q N 4.122 124.034 119.800 0.187 0.000 2.348 330 Q HA 0.477 4.819 4.340 0.004 0.000 0.271 330 Q C -0.793 175.284 176.000 0.129 0.000 1.067 330 Q CA -0.889 54.995 55.803 0.135 0.000 0.839 330 Q CB 2.368 31.140 28.738 0.058 0.000 1.354 330 Q HN 0.391 nan 8.270 nan 0.000 0.447 331 K N 1.627 121.993 120.400 -0.057 0.000 2.263 331 K HA 0.203 4.526 4.320 0.004 0.000 0.272 331 K C -0.097 176.267 176.600 -0.393 0.000 1.033 331 K CA -0.178 55.791 56.287 -0.530 0.000 0.884 331 K CB 0.748 32.854 32.500 -0.657 0.000 1.107 331 K HN 0.565 nan 8.250 nan 0.000 0.460 332 Q N 2.412 121.953 119.800 -0.433 0.000 2.402 332 Q HA 0.143 4.486 4.340 0.004 0.000 0.206 332 Q C 0.515 176.360 176.000 -0.258 0.000 0.919 332 Q CA 0.614 56.265 55.803 -0.254 0.000 0.923 332 Q CB 0.898 29.534 28.738 -0.170 0.000 1.048 332 Q HN 1.001 nan 8.270 nan 0.000 0.515 333 G N 1.055 109.629 108.800 -0.377 0.000 2.612 333 G HA2 -0.228 3.735 3.960 0.004 0.000 0.686 333 G HA3 -0.228 3.735 3.960 0.004 0.000 0.686 333 G C -0.499 174.281 174.900 -0.201 0.000 1.274 333 G CA -0.334 44.608 45.100 -0.263 0.000 0.849 333 G HN 0.182 nan 8.290 nan 0.000 0.595 334 Q N -1.390 118.331 119.800 -0.131 0.000 2.481 334 Q HA -0.181 4.162 4.340 0.004 0.000 0.272 334 Q C 1.641 177.596 176.000 -0.076 0.000 1.157 334 Q CA 2.343 58.094 55.803 -0.087 0.000 0.935 334 Q CB -1.595 27.097 28.738 -0.077 0.000 1.338 334 Q HN 2.898 nan 8.270 nan 0.000 0.494 335 G N -0.997 107.760 108.800 -0.071 0.000 2.179 335 G HA2 -0.306 3.656 3.960 0.004 0.000 0.260 335 G HA3 -0.306 3.656 3.960 0.004 0.000 0.260 335 G C -0.065 174.875 174.900 0.067 0.000 0.977 335 G CA 0.605 45.735 45.100 0.049 0.000 0.641 335 G HN 0.285 nan 8.290 nan 0.000 0.533 336 Q N -1.081 118.614 119.800 -0.175 0.000 2.222 336 Q HA 0.743 5.086 4.340 0.004 0.000 0.252 336 Q C -0.604 175.123 176.000 -0.453 0.000 0.926 336 Q CA -0.132 55.599 55.803 -0.121 0.000 0.899 336 Q CB 0.948 29.629 28.738 -0.095 0.000 1.250 336 Q HN 0.429 nan 8.270 nan 0.000 0.441 337 W N 0.012 121.375 121.300 0.105 0.000 3.274 337 W HA 0.522 5.185 4.660 0.004 0.000 0.327 337 W C -0.750 175.861 176.519 0.154 0.000 1.172 337 W CA -0.793 56.638 57.345 0.142 0.000 1.217 337 W CB 1.182 30.771 29.460 0.214 0.000 1.376 337 W HN 0.559 nan 8.180 nan 0.000 0.507 338 T N -0.292 114.419 114.554 0.262 0.000 2.912 338 T HA 0.858 5.211 4.350 0.004 0.000 0.288 338 T C -1.043 173.714 174.700 0.096 0.000 1.030 338 T CA -0.622 61.529 62.100 0.086 0.000 1.020 338 T CB 1.946 70.758 68.868 -0.093 0.000 1.056 338 T HN 0.513 nan 8.240 nan 0.000 0.480 339 Y N -0.611 119.644 120.300 -0.076 0.000 2.677 339 Y HA 0.830 5.382 4.550 0.004 0.000 0.334 339 Y C -1.627 174.191 175.900 -0.137 0.000 1.154 339 Y CA -1.552 56.489 58.100 -0.099 0.000 1.070 339 Y CB 1.366 39.805 38.460 -0.034 0.000 1.294 339 Y HN 0.651 nan 8.280 nan 0.000 0.475 340 Q N 1.323 121.167 119.800 0.073 0.000 2.281 340 Q HA 0.555 4.897 4.340 0.004 0.000 0.263 340 Q C -1.728 174.407 176.000 0.225 0.000 0.989 340 Q CA -0.447 55.408 55.803 0.088 0.000 0.852 340 Q CB 2.864 31.633 28.738 0.052 0.000 1.337 340 Q HN 0.724 nan 8.270 nan 0.000 0.418 341 I N 3.793 124.486 120.570 0.206 0.000 2.312 341 I HA 0.538 4.711 4.170 0.004 0.000 0.290 341 I C -0.845 175.320 176.117 0.080 0.000 1.008 341 I CA -0.956 60.374 61.300 0.050 0.000 1.226 341 I CB 0.260 38.306 38.000 0.077 0.000 1.371 341 I HN 0.654 nan 8.210 nan 0.000 0.468 342 Y N 3.324 123.560 120.300 -0.106 0.000 2.615 342 Y HA 0.511 5.063 4.550 0.004 0.000 0.341 342 Y C -0.021 175.781 175.900 -0.163 0.000 1.089 342 Y CA -0.928 57.108 58.100 -0.108 0.000 1.049 342 Y CB 1.253 39.678 38.460 -0.058 0.000 1.296 342 Y HN 0.402 nan 8.280 nan 0.000 0.470 343 Q N -0.326 119.452 119.800 -0.037 0.000 2.477 343 Q HA 0.238 4.580 4.340 0.004 0.000 0.252 343 Q C -0.620 175.394 176.000 0.024 0.000 0.869 343 Q CA 0.252 55.971 55.803 -0.139 0.000 0.969 343 Q CB 1.043 29.653 28.738 -0.214 0.000 1.144 343 Q HN 0.588 nan 8.270 nan 0.000 0.577 344 E N 1.249 121.522 120.200 0.121 0.000 2.210 344 E HA 0.356 4.708 4.350 0.004 0.000 0.266 344 E C -2.609 174.022 176.600 0.051 0.000 0.883 344 E CA -2.307 54.142 56.400 0.082 0.000 0.761 344 E CB 1.840 31.548 29.700 0.013 0.000 1.156 344 E HN -0.090 nan 8.360 nan 0.000 0.412 345 P HA -0.065 nan 4.420 nan 0.000 0.263 345 P C -0.176 176.936 177.300 -0.313 0.000 1.168 345 P CA 0.858 63.690 63.100 -0.446 0.000 0.759 345 P CB -0.017 31.399 31.700 -0.472 0.000 0.782 346 F N -0.185 119.632 119.950 -0.222 0.000 2.748 346 F HA -0.286 4.244 4.527 0.004 0.000 0.370 346 F C 0.563 176.308 175.800 -0.091 0.000 0.620 346 F CA 0.670 58.585 58.000 -0.142 0.000 1.233 346 F CB -1.259 37.632 39.000 -0.181 0.000 1.708 346 F HN 0.352 nan 8.300 nan 0.000 0.298 347 K N 1.416 121.857 120.400 0.068 0.000 2.499 347 K HA 0.308 4.631 4.320 0.004 0.000 0.215 347 K C -0.544 176.108 176.600 0.087 0.000 1.041 347 K CA -0.577 55.741 56.287 0.051 0.000 1.031 347 K CB 0.572 33.083 32.500 0.019 0.000 1.479 347 K HN -0.021 nan 8.250 nan 0.000 0.518 348 N N 2.329 121.102 118.700 0.122 0.000 2.520 348 N HA 0.105 4.848 4.740 0.004 0.000 0.273 348 N C 0.880 176.484 175.510 0.156 0.000 1.155 348 N CA -0.081 53.072 53.050 0.172 0.000 0.967 348 N CB 1.311 39.917 38.487 0.199 0.000 1.092 348 N HN 0.385 nan 8.380 nan 0.000 0.457 349 L N 1.053 122.381 121.223 0.176 0.000 2.307 349 L HA 0.141 4.484 4.340 0.004 0.000 0.211 349 L C 0.549 177.594 176.870 0.293 0.000 1.099 349 L CA 0.987 55.962 54.840 0.224 0.000 0.816 349 L CB 0.052 42.229 42.059 0.196 0.000 0.952 349 L HN 0.392 nan 8.230 nan 0.000 0.455 350 K N -0.783 119.774 120.400 0.260 0.000 2.598 350 K HA 0.370 4.692 4.320 0.004 0.000 0.271 350 K C -1.109 175.577 176.600 0.143 0.000 0.947 350 K CA -0.369 56.059 56.287 0.236 0.000 0.854 350 K CB 2.422 35.117 32.500 0.326 0.000 1.401 350 K HN -0.077 nan 8.250 nan 0.000 0.415 351 T N -1.622 112.949 114.554 0.028 0.000 2.883 351 T HA 0.923 5.275 4.350 0.004 0.000 0.296 351 T C -0.113 174.333 174.700 -0.423 0.000 1.117 351 T CA -0.495 61.477 62.100 -0.213 0.000 1.006 351 T CB 2.365 71.180 68.868 -0.089 0.000 1.191 351 T HN 0.790 nan 8.240 nan 0.000 0.508 352 G N 0.127 108.373 108.800 -0.923 0.000 2.428 352 G HA2 0.570 4.532 3.960 0.004 0.000 0.304 352 G HA3 0.570 4.532 3.960 0.004 0.000 0.304 352 G C -2.153 172.415 174.900 -0.553 0.000 1.303 352 G CA -0.926 43.760 45.100 -0.689 0.000 0.825 352 G HN 0.822 nan 8.290 nan 0.000 0.484 353 K N -0.828 119.560 120.400 -0.020 0.000 2.498 353 K HA 0.616 4.938 4.320 0.004 0.000 0.254 353 K C -2.199 174.632 176.600 0.385 0.000 0.933 353 K CA -0.891 55.507 56.287 0.186 0.000 0.806 353 K CB 2.542 35.092 32.500 0.082 0.000 1.301 353 K HN 0.629 nan 8.250 nan 0.000 0.432 354 Y N 2.532 123.015 120.300 0.304 0.000 2.409 354 Y HA 0.625 5.178 4.550 0.004 0.000 0.343 354 Y C -0.699 175.358 175.900 0.262 0.000 0.973 354 Y CA -0.097 58.152 58.100 0.247 0.000 1.064 354 Y CB 2.029 40.609 38.460 0.199 0.000 1.207 354 Y HN 0.716 nan 8.280 nan 0.000 0.452 355 A N 4.691 127.256 122.820 -0.425 0.000 2.185 355 A HA 0.818 5.140 4.320 0.004 0.000 0.208 355 A C -0.507 176.844 177.584 -0.389 0.000 2.237 355 A CA -0.145 51.743 52.037 -0.248 0.000 1.587 355 A CB 0.675 19.605 19.000 -0.116 0.000 1.091 355 A HN 0.533 nan 8.150 nan 0.000 0.449 356 R N -1.612 118.708 120.500 -0.301 0.000 2.728 356 R HA 0.720 5.062 4.340 0.004 0.000 0.274 356 R C -1.838 174.379 176.300 -0.138 0.000 1.030 356 R CA -0.335 55.639 56.100 -0.211 0.000 0.876 356 R CB 1.266 31.491 30.300 -0.124 0.000 1.259 356 R HN 0.666 nan 8.270 nan 0.000 0.468 357 M N 0.665 120.214 119.600 -0.084 0.000 2.373 357 M HA 0.349 4.832 4.480 0.004 0.000 0.290 357 M C -0.449 175.841 176.300 -0.017 0.000 1.143 357 M CA -0.726 54.556 55.300 -0.031 0.000 0.949 357 M CB 2.935 35.541 32.600 0.011 0.000 1.756 357 M HN 0.452 nan 8.290 nan 0.000 0.494 358 R N 1.578 122.077 120.500 -0.001 0.000 4.237 358 R HA -0.010 4.333 4.340 0.004 0.000 0.171 358 R C -0.035 176.296 176.300 0.052 0.000 0.417 358 R CA 1.517 57.636 56.100 0.031 0.000 0.895 358 R CB -0.432 29.898 30.300 0.050 0.000 1.009 358 R HN 0.884 nan 8.270 nan 0.000 0.271 359 G N 1.777 110.618 108.800 0.069 0.000 2.894 359 G HA2 0.477 4.439 3.960 0.004 0.000 0.164 359 G HA3 0.477 4.439 3.960 0.004 0.000 0.164 359 G C -1.464 173.529 174.900 0.155 0.000 1.180 359 G CA -0.111 45.041 45.100 0.086 0.000 0.997 359 G HN 0.624 nan 8.290 nan 0.000 0.572 360 A N -0.020 122.866 122.820 0.110 0.000 2.457 360 A HA 0.463 4.785 4.320 0.004 0.000 0.298 360 A C 1.013 178.686 177.584 0.148 0.000 1.288 360 A CA 0.033 52.146 52.037 0.127 0.000 0.956 360 A CB -0.588 18.452 19.000 0.068 0.000 1.135 360 A HN 0.639 nan 8.150 nan 0.000 0.535 361 H N 1.633 120.706 119.070 0.005 0.000 2.478 361 H HA -0.115 4.443 4.556 0.004 0.000 0.294 361 H C 0.135 175.469 175.328 0.009 0.000 1.125 361 H CA 2.257 58.309 56.048 0.006 0.000 1.225 361 H CB 0.062 29.826 29.762 0.003 0.000 1.360 361 H HN 0.527 nan 8.280 nan 0.000 0.519 362 T N 0.195 114.810 114.554 0.102 0.000 4.009 362 T HA 0.148 4.501 4.350 0.004 0.000 0.323 362 T C -1.131 173.584 174.700 0.024 0.000 0.760 362 T CA -0.867 61.267 62.100 0.057 0.000 0.987 362 T CB 0.397 69.297 68.868 0.054 0.000 1.070 362 T HN 0.276 nan 8.240 nan 0.000 0.471 363 N N 2.309 121.019 118.700 0.016 0.000 2.969 363 N HA 0.145 4.887 4.740 0.004 0.000 0.230 363 N C 0.072 175.575 175.510 -0.011 0.000 1.397 363 N CA -0.392 52.632 53.050 -0.044 0.000 0.762 363 N CB 1.152 39.567 38.487 -0.120 0.000 1.495 363 N HN 0.238 nan 8.380 nan 0.000 0.583 364 D N 1.036 121.490 120.400 0.090 0.000 2.149 364 D HA -0.146 4.496 4.640 0.004 0.000 0.194 364 D C 1.872 178.219 176.300 0.079 0.000 1.001 364 D CA 1.461 55.610 54.000 0.248 0.000 0.849 364 D CB 0.316 41.305 40.800 0.316 0.000 0.939 364 D HN 0.424 nan 8.370 nan 0.000 0.449 365 V N 0.711 120.614 119.914 -0.019 0.000 2.343 365 V HA -0.241 3.881 4.120 0.004 0.000 0.247 365 V C 2.424 178.331 176.094 -0.311 0.000 1.051 365 V CA 1.696 63.949 62.300 -0.077 0.000 1.036 365 V CB -0.550 31.246 31.823 -0.046 0.000 0.654 365 V HN 0.162 nan 8.190 nan 0.000 0.451 366 K N -0.013 120.038 120.400 -0.580 0.000 2.002 366 K HA -0.257 4.065 4.320 0.004 0.000 0.209 366 K C 2.376 178.783 176.600 -0.321 0.000 1.048 366 K CA 1.949 57.767 56.287 -0.782 0.000 0.930 366 K CB -0.199 31.875 32.500 -0.712 0.000 0.714 366 K HN 0.527 nan 8.250 nan 0.000 0.438 367 Q N 0.563 120.240 119.800 -0.206 0.000 2.077 367 Q HA -0.198 4.145 4.340 0.004 0.000 0.206 367 Q C 2.243 177.992 176.000 -0.418 0.000 0.989 367 Q CA 1.865 57.565 55.803 -0.171 0.000 0.853 367 Q CB -0.176 28.540 28.738 -0.036 0.000 0.907 367 Q HN 0.355 nan 8.270 nan 0.000 0.418 368 L N 0.123 121.029 121.223 -0.527 0.000 2.131 368 L HA -0.192 4.151 4.340 0.004 0.000 0.210 368 L C 2.022 178.815 176.870 -0.127 0.000 1.092 368 L CA 1.172 55.699 54.840 -0.522 0.000 0.759 368 L CB -0.162 41.720 42.059 -0.295 0.000 0.903 368 L HN 0.279 nan 8.230 nan 0.000 0.435 369 T N -0.685 113.880 114.554 0.018 0.000 2.732 369 T HA -0.158 4.194 4.350 0.004 0.000 0.261 369 T C 1.578 176.290 174.700 0.020 0.000 1.040 369 T CA 1.488 63.715 62.100 0.211 0.000 1.145 369 T CB -0.171 68.837 68.868 0.233 0.000 0.866 369 T HN 0.448 nan 8.240 nan 0.000 0.427 370 E N 1.639 121.773 120.200 -0.110 0.000 2.070 370 E HA -0.170 4.183 4.350 0.004 0.000 0.197 370 E C 2.600 178.927 176.600 -0.455 0.000 1.004 370 E CA 1.179 57.449 56.400 -0.218 0.000 0.805 370 E CB -0.344 29.298 29.700 -0.098 0.000 0.744 370 E HN 0.479 nan 8.360 nan 0.000 0.451 371 A N 1.287 123.742 122.820 -0.609 0.000 1.917 371 A HA -0.184 4.139 4.320 0.004 0.000 0.219 371 A C 2.580 179.938 177.584 -0.377 0.000 1.182 371 A CA 1.545 53.129 52.037 -0.754 0.000 0.633 371 A CB -0.830 17.835 19.000 -0.558 0.000 0.819 371 A HN 0.140 nan 8.150 nan 0.000 0.448 372 V N -0.383 119.410 119.914 -0.201 0.000 2.407 372 V HA -0.328 3.795 4.120 0.004 0.000 0.248 372 V C 2.647 178.681 176.094 -0.099 0.000 1.055 372 V CA 2.354 64.567 62.300 -0.146 0.000 1.049 372 V CB -0.858 30.862 31.823 -0.171 0.000 0.662 372 V HN 0.657 nan 8.190 nan 0.000 0.455 373 Q N -0.484 119.243 119.800 -0.122 0.000 2.046 373 Q HA -0.195 4.147 4.340 0.004 0.000 0.200 373 Q C 2.428 178.412 176.000 -0.025 0.000 0.975 373 Q CA 1.531 57.299 55.803 -0.057 0.000 0.836 373 Q CB -0.190 28.374 28.738 -0.289 0.000 0.896 373 Q HN 0.524 nan 8.270 nan 0.000 0.428 374 K N 0.470 120.756 120.400 -0.189 0.000 2.032 374 K HA -0.159 4.163 4.320 0.004 0.000 0.209 374 K C 1.974 178.434 176.600 -0.234 0.000 1.048 374 K CA 1.257 57.425 56.287 -0.198 0.000 0.927 374 K CB -0.095 32.202 32.500 -0.338 0.000 0.712 374 K HN 0.201 nan 8.250 nan 0.000 0.441 375 I N 0.378 120.792 120.570 -0.260 0.000 2.252 375 I HA -0.249 3.924 4.170 0.004 0.000 0.245 375 I C 2.108 178.167 176.117 -0.096 0.000 1.102 375 I CA 1.215 62.359 61.300 -0.261 0.000 1.385 375 I CB -0.518 37.341 38.000 -0.234 0.000 1.064 375 I HN 0.180 nan 8.210 nan 0.000 0.414 376 T N 0.302 114.873 114.554 0.029 0.000 2.720 376 T HA -0.176 4.176 4.350 0.004 0.000 0.268 376 T C 1.904 176.424 174.700 -0.300 0.000 1.037 376 T CA 2.077 64.105 62.100 -0.120 0.000 1.144 376 T CB -0.507 68.175 68.868 -0.309 0.000 0.864 376 T HN 0.395 nan 8.240 nan 0.000 0.444 377 T N 2.287 116.739 114.554 -0.171 0.000 2.635 377 T HA -0.153 4.199 4.350 0.004 0.000 0.267 377 T C 1.925 176.521 174.700 -0.173 0.000 1.040 377 T CA 1.495 63.546 62.100 -0.081 0.000 1.156 377 T CB -0.390 68.549 68.868 0.119 0.000 0.863 377 T HN 0.557 nan 8.240 nan 0.000 0.430 378 E N 1.195 121.207 120.200 -0.314 0.000 2.058 378 E HA -0.102 4.250 4.350 0.004 0.000 0.194 378 E C 2.499 178.961 176.600 -0.231 0.000 0.997 378 E CA 1.409 57.521 56.400 -0.479 0.000 0.801 378 E CB -0.239 28.930 29.700 -0.886 0.000 0.746 378 E HN 0.369 nan 8.360 nan 0.000 0.450 379 S N 0.500 116.138 115.700 -0.104 0.000 2.493 379 S HA -0.124 4.349 4.470 0.004 0.000 0.243 379 S C 1.800 176.391 174.600 -0.015 0.000 0.991 379 S CA 0.718 59.012 58.200 0.158 0.000 0.957 379 S CB -0.127 63.147 63.200 0.123 0.000 0.756 379 S HN 0.222 nan 8.310 nan 0.000 0.521 380 I N -0.100 120.325 120.570 -0.243 0.000 2.681 380 I HA -0.033 4.140 4.170 0.004 0.000 0.247 380 I C 2.135 178.065 176.117 -0.311 0.000 1.091 380 I CA 0.365 61.429 61.300 -0.393 0.000 1.442 380 I CB -0.431 37.168 38.000 -0.668 0.000 1.219 380 I HN 0.094 nan 8.210 nan 0.000 0.451 381 V N 2.005 121.769 119.914 -0.250 0.000 2.250 381 V HA -0.341 3.781 4.120 0.004 0.000 0.250 381 V C 2.279 178.338 176.094 -0.058 0.000 1.060 381 V CA 2.278 64.515 62.300 -0.105 0.000 1.030 381 V CB -0.448 31.479 31.823 0.174 0.000 0.643 381 V HN 0.297 nan 8.190 nan 0.000 0.445 382 I N -1.731 118.715 120.570 -0.206 0.000 2.141 382 I HA -0.190 3.983 4.170 0.004 0.000 0.236 382 I C 2.223 178.095 176.117 -0.409 0.000 1.071 382 I CA 1.812 62.788 61.300 -0.540 0.000 1.345 382 I CB -0.403 36.775 38.000 -1.370 0.000 1.066 382 I HN 0.372 nan 8.210 nan 0.000 0.406 383 W N 0.462 121.748 121.300 -0.024 0.000 3.107 383 W HA 0.353 5.016 4.660 0.004 0.000 0.293 383 W C 1.271 177.672 176.519 -0.197 0.000 1.239 383 W CA 0.614 57.875 57.345 -0.139 0.000 1.653 383 W CB -0.616 28.683 29.460 -0.268 0.000 1.068 383 W HN 0.369 nan 8.180 nan 0.000 0.615 384 G N 2.869 111.526 108.800 -0.237 0.000 2.272 384 G HA2 -0.300 3.663 3.960 0.004 0.000 0.280 384 G HA3 -0.300 3.663 3.960 0.004 0.000 0.280 384 G C 0.067 174.971 174.900 0.007 0.000 1.067 384 G CA 0.949 45.837 45.100 -0.354 0.000 0.902 384 G HN 0.395 nan 8.290 nan 0.000 0.500 385 K N -2.036 118.353 120.400 -0.019 0.000 2.607 385 K HA 0.719 5.041 4.320 0.004 0.000 0.287 385 K C -0.322 176.240 176.600 -0.062 0.000 0.996 385 K CA -0.565 55.757 56.287 0.059 0.000 0.876 385 K CB 0.682 33.258 32.500 0.127 0.000 1.496 385 K HN 0.469 nan 8.250 nan 0.000 0.415 386 T N -0.400 114.134 114.554 -0.033 0.000 2.875 386 T HA 0.522 4.874 4.350 0.004 0.000 0.284 386 T C -2.235 172.460 174.700 -0.008 0.000 0.995 386 T CA -1.553 60.507 62.100 -0.068 0.000 1.060 386 T CB 1.064 69.902 68.868 -0.050 0.000 0.967 386 T HN 0.476 nan 8.240 nan 0.000 0.476 387 P HA 0.355 nan 4.420 nan 0.000 0.284 387 P C -0.836 176.477 177.300 0.022 0.000 1.258 387 P CA -0.846 62.209 63.100 -0.075 0.000 0.824 387 P CB 0.900 32.458 31.700 -0.235 0.000 1.038 388 K N 2.628 122.965 120.400 -0.105 0.000 2.250 388 K HA 0.284 4.606 4.320 0.004 0.000 0.285 388 K C -0.353 176.197 176.600 -0.084 0.000 1.097 388 K CA -0.551 55.711 56.287 -0.041 0.000 0.913 388 K CB -0.684 31.753 32.500 -0.105 0.000 1.179 388 K HN 0.326 nan 8.250 nan 0.000 0.462 389 F N 2.016 121.913 119.950 -0.089 0.000 2.450 389 F HA 0.158 4.687 4.527 0.004 0.000 0.339 389 F C 1.137 176.857 175.800 -0.132 0.000 1.146 389 F CA 0.313 58.257 58.000 -0.094 0.000 1.267 389 F CB 0.630 39.594 39.000 -0.061 0.000 1.178 389 F HN 0.120 nan 8.300 nan 0.000 0.585 390 K N 3.799 124.191 120.400 -0.013 0.000 2.616 390 K HA 0.423 4.745 4.320 0.004 0.000 0.241 390 K C -1.425 175.151 176.600 -0.040 0.000 0.961 390 K CA -0.401 55.855 56.287 -0.051 0.000 0.942 390 K CB 1.266 33.751 32.500 -0.027 0.000 1.153 390 K HN 0.450 nan 8.250 nan 0.000 0.452 391 L N 4.852 125.986 121.223 -0.148 0.000 2.275 391 L HA 0.361 4.704 4.340 0.004 0.000 0.288 391 L C -1.878 175.003 176.870 0.018 0.000 1.046 391 L CA -1.990 52.767 54.840 -0.139 0.000 0.805 391 L CB 1.069 42.846 42.059 -0.469 0.000 1.193 391 L HN 0.327 nan 8.230 nan 0.000 0.426 392 P HA 0.243 nan 4.420 nan 0.000 0.231 392 P C -0.514 176.890 177.300 0.174 0.000 1.811 392 P CA 0.408 63.595 63.100 0.146 0.000 1.051 392 P CB 0.783 32.589 31.700 0.177 0.000 1.951 393 I N -0.253 120.420 120.570 0.172 0.000 3.244 393 I HA 0.269 4.441 4.170 0.004 0.000 0.314 393 I C -1.737 174.442 176.117 0.103 0.000 1.342 393 I CA -1.197 60.204 61.300 0.168 0.000 0.925 393 I CB 2.941 41.067 38.000 0.211 0.000 1.321 393 I HN -0.043 nan 8.210 nan 0.000 0.500 394 Q N 2.942 122.746 119.800 0.006 0.000 2.307 394 Q HA 0.261 4.604 4.340 0.004 0.000 0.262 394 Q C 0.442 176.181 176.000 -0.435 0.000 0.961 394 Q CA -0.501 55.203 55.803 -0.165 0.000 0.882 394 Q CB 1.968 30.671 28.738 -0.059 0.000 1.264 394 Q HN 0.633 nan 8.270 nan 0.000 0.446 395 K N 3.033 122.865 120.400 -0.946 0.000 2.090 395 K HA -0.334 3.988 4.320 0.004 0.000 0.218 395 K C 0.877 177.223 176.600 -0.423 0.000 1.055 395 K CA 2.585 58.176 56.287 -1.161 0.000 0.941 395 K CB 0.208 32.266 32.500 -0.736 0.000 0.722 395 K HN 0.665 nan 8.250 nan 0.000 0.458 396 E N -0.404 119.647 120.200 -0.248 0.000 2.077 396 E HA -0.114 4.238 4.350 0.004 0.000 0.193 396 E C 1.986 178.515 176.600 -0.119 0.000 0.989 396 E CA 1.935 58.245 56.400 -0.151 0.000 0.800 396 E CB -0.230 29.404 29.700 -0.109 0.000 0.746 396 E HN 0.420 nan 8.360 nan 0.000 0.452 397 T N 0.303 114.840 114.554 -0.027 0.000 2.737 397 T HA -0.164 4.189 4.350 0.004 0.000 0.265 397 T C 1.378 176.184 174.700 0.177 0.000 1.038 397 T CA 1.094 63.275 62.100 0.135 0.000 1.144 397 T CB -0.450 68.542 68.868 0.206 0.000 0.866 397 T HN 0.390 nan 8.240 nan 0.000 0.434 398 W N 2.264 123.530 121.300 -0.057 0.000 2.354 398 W HA -0.134 4.529 4.660 0.004 0.000 0.315 398 W C 1.850 178.413 176.519 0.074 0.000 1.206 398 W CA 1.440 58.776 57.345 -0.014 0.000 1.290 398 W CB -0.254 29.145 29.460 -0.102 0.000 1.152 398 W HN 0.388 nan 8.180 nan 0.000 0.489 399 E N -0.459 119.748 120.200 0.011 0.000 2.204 399 E HA -0.174 4.179 4.350 0.004 0.000 0.195 399 E C 2.062 178.474 176.600 -0.313 0.000 0.990 399 E CA 1.845 58.194 56.400 -0.085 0.000 0.821 399 E CB -0.308 29.340 29.700 -0.086 0.000 0.750 399 E HN 0.146 nan 8.360 nan 0.000 0.477 400 T N -0.354 113.973 114.554 -0.378 0.000 2.777 400 T HA -0.116 4.236 4.350 0.004 0.000 0.266 400 T C 0.875 175.116 174.700 -0.766 0.000 1.040 400 T CA 0.905 62.587 62.100 -0.698 0.000 1.141 400 T CB -0.009 68.185 68.868 -1.124 0.000 0.868 400 T HN 0.349 nan 8.240 nan 0.000 0.444 401 W N -0.007 121.173 121.300 -0.199 0.000 2.868 401 W HA 0.261 4.923 4.660 0.003 0.000 0.320 401 W C 1.871 178.261 176.519 -0.216 0.000 1.076 401 W CA -0.944 56.296 57.345 -0.174 0.000 1.576 401 W CB -0.572 28.917 29.460 0.049 0.000 1.030 401 W HN 0.413 nan 8.180 nan 0.000 0.558 402 W N 2.153 123.215 121.300 -0.397 0.000 2.325 402 W HA -0.259 4.403 4.660 0.004 0.000 0.299 402 W C 1.586 177.980 176.519 -0.208 0.000 1.215 402 W CA 2.471 59.494 57.345 -0.538 0.000 1.244 402 W CB -1.856 26.701 29.460 -1.505 0.000 1.140 402 W HN -0.146 nan 8.180 nan 0.000 0.523 403 T N -0.628 113.136 114.554 -1.316 0.000 2.881 403 T HA -0.227 4.126 4.350 0.004 0.000 0.270 403 T C 1.403 175.886 174.700 -0.362 0.000 1.068 403 T CA 1.598 63.018 62.100 -1.132 0.000 1.131 403 T CB -0.627 67.349 68.868 -1.487 0.000 0.871 403 T HN 0.019 nan 8.240 nan 0.000 0.479 404 E N 0.960 120.911 120.200 -0.415 0.000 2.455 404 E HA -0.066 4.287 4.350 0.004 0.000 0.202 404 E C 0.342 176.508 176.600 -0.724 0.000 1.045 404 E CA 0.897 56.951 56.400 -0.576 0.000 0.872 404 E CB -0.247 28.923 29.700 -0.884 0.000 0.792 404 E HN 0.898 nan 8.360 nan 0.000 0.542 405 Y N -3.225 117.116 120.300 0.069 0.000 2.666 405 Y HA 0.169 4.721 4.550 0.004 0.000 0.260 405 Y C 0.735 176.739 175.900 0.174 0.000 1.089 405 Y CA -1.085 57.070 58.100 0.091 0.000 1.246 405 Y CB -0.217 38.279 38.460 0.061 0.000 1.353 405 Y HN -0.004 nan 8.280 nan 0.000 0.558 406 W N 3.742 125.150 121.300 0.180 0.000 2.093 406 W HA 0.189 4.851 4.660 0.004 0.000 0.352 406 W C 0.135 176.722 176.519 0.114 0.000 1.294 406 W CA 0.713 58.198 57.345 0.233 0.000 1.290 406 W CB 0.989 30.697 29.460 0.414 0.000 1.149 406 W HN 0.154 nan 8.180 nan 0.000 0.606 407 Q N 1.975 121.487 119.800 -0.480 0.000 1.870 407 Q HA 0.199 4.541 4.340 0.004 0.000 0.182 407 Q C -0.396 175.295 176.000 -0.515 0.000 0.779 407 Q CA -0.150 55.438 55.803 -0.358 0.000 0.912 407 Q CB 0.714 29.260 28.738 -0.320 0.000 1.234 407 Q HN 0.356 nan 8.270 nan 0.000 0.404 408 A N 0.889 123.235 122.820 -0.791 0.000 2.337 408 A HA 0.525 4.847 4.320 0.004 0.000 0.331 408 A C 1.123 178.473 177.584 -0.390 0.000 1.137 408 A CA 0.069 51.586 52.037 -0.867 0.000 0.807 408 A CB 1.024 18.889 19.000 -1.892 0.000 1.250 408 A HN 0.136 nan 8.150 nan 0.000 0.468 409 T N -1.150 113.106 114.554 -0.497 0.000 2.995 409 T HA 0.009 4.362 4.350 0.004 0.000 0.269 409 T C 0.534 175.262 174.700 0.047 0.000 1.091 409 T CA 0.767 62.773 62.100 -0.156 0.000 1.128 409 T CB -0.421 68.383 68.868 -0.108 0.000 0.891 409 T HN 0.680 nan 8.240 nan 0.000 0.492 410 W N 0.171 121.683 121.300 0.352 0.000 2.578 410 W HA 0.753 5.415 4.660 0.004 0.000 0.364 410 W C -1.036 175.807 176.519 0.540 0.000 1.144 410 W CA -1.804 55.772 57.345 0.384 0.000 1.242 410 W CB 0.756 30.459 29.460 0.405 0.000 1.382 410 W HN -0.087 nan 8.180 nan 0.000 0.625 411 I N 2.791 123.838 120.570 0.796 0.000 2.548 411 I HA 0.194 4.366 4.170 0.004 0.000 0.287 411 I C -2.020 174.235 176.117 0.229 0.000 1.103 411 I CA -2.060 59.539 61.300 0.499 0.000 1.049 411 I CB 2.402 40.486 38.000 0.139 0.000 1.232 411 I HN 0.020 nan 8.210 nan 0.000 0.429 412 P HA 0.314 nan 4.420 nan 0.000 0.293 412 P C -0.982 176.092 177.300 -0.377 0.000 1.304 412 P CA -0.385 62.699 63.100 -0.026 0.000 0.767 412 P CB 1.015 32.756 31.700 0.068 0.000 1.247 413 E N -0.728 119.325 120.200 -0.244 0.000 2.222 413 E HA 0.488 4.840 4.350 0.004 0.000 0.272 413 E C -0.590 175.886 176.600 -0.206 0.000 0.982 413 E CA -0.022 56.138 56.400 -0.399 0.000 0.842 413 E CB 1.028 30.610 29.700 -0.196 0.000 1.144 413 E HN 0.541 nan 8.360 nan 0.000 0.397 414 W N -0.043 121.140 121.300 -0.195 0.000 3.057 414 W HA 0.474 5.137 4.660 0.005 0.000 0.328 414 W C -1.314 174.907 176.519 -0.497 0.000 1.232 414 W CA -0.964 56.187 57.345 -0.323 0.000 1.187 414 W CB -0.027 29.131 29.460 -0.503 0.000 1.417 414 W HN 0.509 nan 8.180 nan 0.000 0.569 415 E N 0.575 120.633 120.200 -0.237 0.000 2.408 415 E HA 0.753 5.105 4.350 0.004 0.000 0.275 415 E C -1.730 174.469 176.600 -0.668 0.000 0.935 415 E CA -1.051 55.083 56.400 -0.444 0.000 0.775 415 E CB 2.533 32.148 29.700 -0.143 0.000 1.277 415 E HN 0.265 nan 8.360 nan 0.000 0.455 416 F N 0.535 120.460 119.950 -0.042 0.000 2.458 416 F HA 0.612 5.142 4.527 0.005 0.000 0.330 416 F C 0.278 176.068 175.800 -0.016 0.000 1.082 416 F CA -0.776 57.181 58.000 -0.072 0.000 0.995 416 F CB 1.915 40.868 39.000 -0.078 0.000 1.170 416 F HN 0.464 nan 8.300 nan 0.000 0.478 417 V N -1.041 118.969 119.914 0.161 0.000 3.182 417 V HA 0.578 4.701 4.120 0.004 0.000 0.308 417 V C -1.214 174.942 176.094 0.103 0.000 1.240 417 V CA -1.158 61.209 62.300 0.112 0.000 1.063 417 V CB 2.333 34.202 31.823 0.077 0.000 1.076 417 V HN 0.690 nan 8.190 nan 0.000 0.446 418 N N 1.142 119.893 118.700 0.085 0.000 3.044 418 N HA 0.267 5.010 4.740 0.004 0.000 0.254 418 N C -0.179 175.373 175.510 0.071 0.000 1.253 418 N CA -0.229 52.865 53.050 0.074 0.000 0.944 418 N CB 0.988 39.514 38.487 0.064 0.000 1.217 418 N HN 0.861 nan 8.380 nan 0.000 0.498 419 T N 2.470 117.070 114.554 0.075 0.000 2.777 419 T HA -0.013 4.339 4.350 0.004 0.000 0.273 419 T C -1.691 173.047 174.700 0.063 0.000 1.016 419 T CA -0.024 62.120 62.100 0.074 0.000 1.156 419 T CB 0.095 69.005 68.868 0.071 0.000 1.019 419 T HN 0.247 nan 8.240 nan 0.000 0.503 420 P HA 0.176 nan 4.420 nan 0.000 0.273 420 P C -1.432 175.889 177.300 0.034 0.000 1.250 420 P CA -1.299 61.837 63.100 0.060 0.000 0.793 420 P CB 0.245 31.997 31.700 0.086 0.000 1.011 421 P HA -0.031 nan 4.420 nan 0.000 0.215 421 P C 1.564 178.845 177.300 -0.031 0.000 1.157 421 P CA 0.919 64.020 63.100 0.001 0.000 0.869 421 P CB 0.175 31.880 31.700 0.008 0.000 0.781 422 L N 0.341 121.526 121.223 -0.063 0.000 1.932 422 L HA -0.185 4.157 4.340 0.004 0.000 0.217 422 L C 2.491 179.210 176.870 -0.251 0.000 1.077 422 L CA 1.811 56.548 54.840 -0.172 0.000 0.765 422 L CB -1.084 40.835 42.059 -0.233 0.000 0.888 422 L HN -0.236 nan 8.230 nan 0.000 0.433 423 V N 0.357 120.063 119.914 -0.346 0.000 2.314 423 V HA -0.518 3.605 4.120 0.004 0.000 0.256 423 V C 2.664 178.804 176.094 0.077 0.000 1.090 423 V CA 2.712 64.907 62.300 -0.175 0.000 1.105 423 V CB -1.090 30.771 31.823 0.062 0.000 0.785 423 V HN 0.612 nan 8.190 nan 0.000 0.464 424 K N -0.496 119.936 120.400 0.054 0.000 2.007 424 K HA -0.137 4.186 4.320 0.004 0.000 0.206 424 K C 2.139 178.751 176.600 0.021 0.000 1.047 424 K CA 1.860 58.190 56.287 0.072 0.000 0.937 424 K CB -0.591 31.921 32.500 0.020 0.000 0.718 424 K HN 0.372 nan 8.250 nan 0.000 0.438 425 L N 1.601 122.812 121.223 -0.020 0.000 2.089 425 L HA -0.205 4.138 4.340 0.004 0.000 0.213 425 L C 2.344 179.205 176.870 -0.015 0.000 1.079 425 L CA 2.031 56.857 54.840 -0.024 0.000 0.758 425 L CB -0.745 41.298 42.059 -0.027 0.000 0.891 425 L HN 0.466 nan 8.230 nan 0.000 0.433 426 W N -0.976 120.130 121.300 -0.323 0.000 2.354 426 W HA -0.297 4.365 4.660 0.004 0.000 0.315 426 W C 1.892 178.173 176.519 -0.396 0.000 1.206 426 W CA 1.203 58.262 57.345 -0.477 0.000 1.290 426 W CB -0.391 28.491 29.460 -0.964 0.000 1.152 426 W HN 0.163 nan 8.180 nan 0.000 0.489 427 Y N 1.192 121.239 120.300 -0.422 0.000 2.578 427 Y HA 0.021 4.574 4.550 0.004 0.000 0.297 427 Y C 1.831 177.547 175.900 -0.307 0.000 1.176 427 Y CA 0.993 58.792 58.100 -0.501 0.000 1.315 427 Y CB -0.779 37.503 38.460 -0.296 0.000 1.031 427 Y HN 0.062 nan 8.280 nan 0.000 0.524 428 Q N 0.000 119.740 119.800 -0.100 0.000 2.315 428 Q HA 0.000 4.343 4.340 0.004 0.000 0.214 428 Q CA 0.000 55.758 55.803 -0.074 0.000 1.022 428 Q CB 0.000 28.706 28.738 -0.053 0.000 1.108 428 Q HN 0.000 nan 8.270 nan 0.000 0.481