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 1c0u_1_B DATA FIRST_RESID 6 DATA SEQUENCE ETVPVKLKPG MDGPKVKQWP LTEEKIKALV EICTEMEKEG KISKIGPENP DATA SEQUENCE YNTPVFAIKK KDSTKWRKLV DFRELNKRTQ DFXXXXXGIP HPAGLKKKKS DATA SEQUENCE VTVLDVGDAY FSVPLDEDFR KYTAFTIPSI NNETPGIRYQ YNVLPQGWKG DATA SEQUENCE SPAIFQSSMT KILEPFRKQN PDIVIYQYMD DLYVGSDLEI GQHRTKIEEL DATA SEQUENCE RQHLLRWGLT 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 WYQLEKEPIV GAETF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.630 176.600 0.050 0.000 1.382 6 E CA 0.000 56.427 56.400 0.045 0.000 0.976 6 E CB 0.000 29.721 29.700 0.035 0.000 0.812 7 T N -1.007 113.577 114.554 0.051 0.000 2.875 7 T HA 0.566 4.917 4.350 0.002 0.000 0.284 7 T C 0.447 175.173 174.700 0.042 0.000 0.995 7 T CA -0.375 61.757 62.100 0.055 0.000 1.060 7 T CB 1.338 70.244 68.868 0.064 0.000 0.967 7 T HN 0.888 nan 8.240 nan 0.000 0.476 8 V N 0.897 120.832 119.914 0.035 0.000 2.644 8 V HA 0.691 4.812 4.120 0.002 0.000 0.295 8 V C -2.821 173.293 176.094 0.033 0.000 1.053 8 V CA -2.487 59.826 62.300 0.022 0.000 0.987 8 V CB 0.539 32.358 31.823 -0.008 0.000 1.006 8 V HN 0.782 nan 8.190 nan 0.000 0.472 9 P HA 0.433 nan 4.420 nan 0.000 0.271 9 P C -1.032 176.300 177.300 0.054 0.000 1.216 9 P CA -0.061 63.071 63.100 0.053 0.000 0.771 9 P CB 1.060 32.793 31.700 0.055 0.000 0.864 10 V N 3.585 123.526 119.914 0.046 0.000 2.686 10 V HA 0.465 4.587 4.120 0.002 0.000 0.306 10 V C 0.020 176.127 176.094 0.022 0.000 1.065 10 V CA -0.619 61.687 62.300 0.009 0.000 0.894 10 V CB 2.057 33.792 31.823 -0.146 0.000 1.004 10 V HN 0.445 nan 8.190 nan 0.000 0.424 11 K N 2.778 123.213 120.400 0.059 0.000 2.395 11 K HA 0.744 5.065 4.320 0.002 0.000 0.245 11 K C -1.006 175.660 176.600 0.110 0.000 1.017 11 K CA -0.915 55.448 56.287 0.128 0.000 0.852 11 K CB 2.530 35.090 32.500 0.101 0.000 1.311 11 K HN 0.423 nan 8.250 nan 0.000 0.452 12 L N 1.209 122.504 121.223 0.121 0.000 2.490 12 L HA 0.323 4.664 4.340 0.002 0.000 0.245 12 L C 0.437 177.303 176.870 -0.007 0.000 1.185 12 L CA -0.519 54.345 54.840 0.039 0.000 0.813 12 L CB 0.398 42.388 42.059 -0.115 0.000 1.233 12 L HN 0.423 nan 8.230 nan 0.000 0.489 13 K N 0.324 120.703 120.400 -0.035 0.000 2.180 13 K HA 0.207 4.529 4.320 0.002 0.000 0.251 13 K C -2.295 174.289 176.600 -0.026 0.000 1.014 13 K CA -1.423 54.838 56.287 -0.043 0.000 0.913 13 K CB 0.116 32.584 32.500 -0.052 0.000 1.008 13 K HN 0.239 nan 8.250 nan 0.000 0.490 14 P HA -0.081 nan 4.420 nan 0.000 0.261 14 P C 0.261 177.558 177.300 -0.006 0.000 1.183 14 P CA 1.035 64.131 63.100 -0.007 0.000 0.761 14 P CB 0.354 32.049 31.700 -0.008 0.000 0.785 15 G N 2.620 111.423 108.800 0.004 0.000 2.186 15 G HA2 -0.267 3.695 3.960 0.002 0.000 0.266 15 G HA3 -0.267 3.695 3.960 0.002 0.000 0.266 15 G C 0.154 175.054 174.900 -0.001 0.000 0.982 15 G CA -0.183 44.922 45.100 0.008 0.000 0.670 15 G HN 0.418 nan 8.290 nan 0.000 0.533 16 M N 0.880 120.468 119.600 -0.020 0.000 2.113 16 M HA 0.394 4.876 4.480 0.002 0.000 0.352 16 M C -0.092 176.159 176.300 -0.082 0.000 1.170 16 M CA -0.903 54.372 55.300 -0.041 0.000 1.053 16 M CB 1.146 33.715 32.600 -0.052 0.000 1.601 16 M HN 0.188 nan 8.290 nan 0.000 0.459 17 D N 1.783 122.149 120.400 -0.055 0.000 2.253 17 D HA 0.509 5.151 4.640 0.002 0.000 0.249 17 D C 0.323 176.510 176.300 -0.188 0.000 1.049 17 D CA 0.056 54.019 54.000 -0.061 0.000 0.929 17 D CB 1.353 42.206 40.800 0.089 0.000 1.176 17 D HN 0.721 nan 8.370 nan 0.000 0.437 18 G N 1.754 110.294 108.800 -0.432 0.000 2.554 18 G HA2 0.239 4.200 3.960 0.002 0.000 0.238 18 G HA3 0.239 4.200 3.960 0.002 0.000 0.238 18 G C -2.155 172.695 174.900 -0.083 0.000 1.259 18 G CA -0.866 43.876 45.100 -0.597 0.000 0.843 18 G HN 0.472 nan 8.290 nan 0.000 0.582 19 P HA 0.131 nan 4.420 nan 0.000 0.265 19 P C -0.642 176.793 177.300 0.225 0.000 1.193 19 P CA 0.231 63.397 63.100 0.111 0.000 0.765 19 P CB 0.885 32.650 31.700 0.108 0.000 0.823 20 K N 2.015 122.527 120.400 0.186 0.000 3.237 20 K HA 0.285 4.607 4.320 0.002 0.000 0.197 20 K C -0.412 176.257 176.600 0.116 0.000 1.133 20 K CA -0.505 55.882 56.287 0.166 0.000 0.944 20 K CB 0.901 33.486 32.500 0.141 0.000 0.952 20 K HN 0.241 nan 8.250 nan 0.000 0.515 21 V N 2.038 122.023 119.914 0.117 0.000 2.686 21 V HA 0.149 4.270 4.120 0.002 0.000 0.295 21 V C 0.360 176.502 176.094 0.079 0.000 1.057 21 V CA -0.678 61.687 62.300 0.109 0.000 1.012 21 V CB 1.025 32.923 31.823 0.126 0.000 1.006 21 V HN 0.434 nan 8.190 nan 0.000 0.477 22 K N 2.739 123.195 120.400 0.092 0.000 2.174 22 K HA 0.525 4.846 4.320 0.002 0.000 0.275 22 K C -0.331 176.265 176.600 -0.006 0.000 1.015 22 K CA -0.706 55.616 56.287 0.058 0.000 0.933 22 K CB 1.194 33.744 32.500 0.084 0.000 1.025 22 K HN 0.495 nan 8.250 nan 0.000 0.463 23 Q N 3.651 123.401 119.800 -0.083 0.000 2.296 23 Q HA 0.103 4.444 4.340 0.002 0.000 0.262 23 Q C -1.133 174.794 176.000 -0.120 0.000 0.981 23 Q CA -0.202 55.456 55.803 -0.242 0.000 0.905 23 Q CB 0.505 29.154 28.738 -0.149 0.000 1.186 23 Q HN 0.596 nan 8.270 nan 0.000 0.399 24 W N 4.859 126.164 121.300 0.009 0.000 2.215 24 W HA 0.386 5.048 4.660 0.003 0.000 0.342 24 W C -2.068 174.420 176.519 -0.052 0.000 1.237 24 W CA -2.481 54.846 57.345 -0.030 0.000 1.283 24 W CB -0.800 28.622 29.460 -0.062 0.000 1.131 24 W HN 0.542 nan 8.180 nan 0.000 0.606 25 P HA 0.287 nan 4.420 nan 0.000 0.272 25 P C -0.591 176.737 177.300 0.048 0.000 1.223 25 P CA 0.184 63.316 63.100 0.053 0.000 0.784 25 P CB 1.256 32.965 31.700 0.016 0.000 0.923 26 L N 0.804 122.027 121.223 0.001 0.000 2.333 26 L HA 0.465 4.806 4.340 0.002 0.000 0.263 26 L C 1.082 177.920 176.870 -0.053 0.000 1.014 26 L CA -0.929 53.896 54.840 -0.024 0.000 0.820 26 L CB 1.881 43.914 42.059 -0.043 0.000 1.352 26 L HN 0.362 nan 8.230 nan 0.000 0.421 27 T N -3.438 111.072 114.554 -0.074 0.000 2.802 27 T HA 0.041 4.393 4.350 0.002 0.000 0.305 27 T C 0.874 175.517 174.700 -0.094 0.000 1.053 27 T CA -0.279 61.779 62.100 -0.070 0.000 1.058 27 T CB 1.263 70.093 68.868 -0.064 0.000 0.988 27 T HN 0.800 nan 8.240 nan 0.000 0.539 28 E N 0.768 120.926 120.200 -0.069 0.000 2.038 28 E HA -0.275 4.077 4.350 0.002 0.000 0.195 28 E C 2.131 178.660 176.600 -0.117 0.000 1.000 28 E CA 1.811 58.167 56.400 -0.073 0.000 0.803 28 E CB -0.213 29.462 29.700 -0.042 0.000 0.750 28 E HN 0.922 nan 8.360 nan 0.000 0.448 29 E N 0.611 120.737 120.200 -0.123 0.000 2.097 29 E HA -0.291 4.060 4.350 0.002 0.000 0.196 29 E C 1.976 178.307 176.600 -0.448 0.000 1.000 29 E CA 1.504 57.792 56.400 -0.185 0.000 0.804 29 E CB -0.222 29.434 29.700 -0.073 0.000 0.740 29 E HN 0.174 nan 8.360 nan 0.000 0.454 30 K N 0.086 120.186 120.400 -0.500 0.000 2.217 30 K HA 0.012 4.333 4.320 0.002 0.000 0.202 30 K C 2.162 178.536 176.600 -0.376 0.000 1.051 30 K CA 1.065 56.969 56.287 -0.638 0.000 0.952 30 K CB -0.006 32.221 32.500 -0.454 0.000 0.736 30 K HN 0.235 nan 8.250 nan 0.000 0.453 31 I N 1.098 121.526 120.570 -0.236 0.000 2.233 31 I HA -0.250 3.922 4.170 0.002 0.000 0.243 31 I C 2.110 178.145 176.117 -0.137 0.000 1.093 31 I CA 1.157 62.369 61.300 -0.146 0.000 1.380 31 I CB -0.102 37.841 38.000 -0.095 0.000 1.067 31 I HN 0.051 nan 8.210 nan 0.000 0.413 32 K N 0.998 121.311 120.400 -0.144 0.000 2.044 32 K HA -0.229 4.092 4.320 0.002 0.000 0.210 32 K C 2.258 178.785 176.600 -0.121 0.000 1.049 32 K CA 1.807 58.030 56.287 -0.106 0.000 0.927 32 K CB -0.384 32.063 32.500 -0.087 0.000 0.713 32 K HN 0.332 nan 8.250 nan 0.000 0.443 33 A N 1.606 124.291 122.820 -0.226 0.000 1.858 33 A HA -0.154 4.167 4.320 0.002 0.000 0.216 33 A C 2.208 179.711 177.584 -0.134 0.000 1.190 33 A CA 1.324 53.236 52.037 -0.209 0.000 0.617 33 A CB -0.743 17.944 19.000 -0.523 0.000 0.827 33 A HN 0.176 nan 8.150 nan 0.000 0.443 34 L N -0.489 120.635 121.223 -0.165 0.000 2.042 34 L HA -0.193 4.149 4.340 0.002 0.000 0.210 34 L C 2.561 179.407 176.870 -0.039 0.000 1.076 34 L CA 1.232 56.012 54.840 -0.100 0.000 0.749 34 L CB -0.608 41.393 42.059 -0.097 0.000 0.893 34 L HN 0.262 nan 8.230 nan 0.000 0.432 35 V N -0.020 119.880 119.914 -0.024 0.000 2.332 35 V HA -0.336 3.786 4.120 0.002 0.000 0.248 35 V C 2.502 178.596 176.094 0.001 0.000 1.055 35 V CA 2.169 64.481 62.300 0.019 0.000 1.038 35 V CB -0.490 31.337 31.823 0.006 0.000 0.651 35 V HN 0.547 nan 8.190 nan 0.000 0.450 36 E N 0.173 120.361 120.200 -0.020 0.000 2.017 36 E HA -0.218 4.133 4.350 0.002 0.000 0.193 36 E C 2.240 178.819 176.600 -0.035 0.000 0.997 36 E CA 1.821 58.209 56.400 -0.019 0.000 0.804 36 E CB -0.216 29.478 29.700 -0.010 0.000 0.757 36 E HN 0.592 nan 8.360 nan 0.000 0.448 37 I N 0.881 121.425 120.570 -0.042 0.000 2.248 37 I HA -0.376 3.796 4.170 0.002 0.000 0.248 37 I C 2.553 178.604 176.117 -0.109 0.000 1.107 37 I CA 1.037 62.298 61.300 -0.064 0.000 1.373 37 I CB -0.312 37.651 38.000 -0.062 0.000 1.055 37 I HN 0.375 nan 8.210 nan 0.000 0.418 38 C N -0.316 118.914 119.300 -0.118 0.000 2.475 38 C HA -0.070 4.392 4.460 0.002 0.000 0.279 38 C C 2.968 177.820 174.990 -0.230 0.000 1.322 38 C CA 0.859 59.735 59.018 -0.238 0.000 1.734 38 C CB -0.948 26.637 27.740 -0.259 0.000 2.005 38 C HN 0.477 nan 8.230 nan 0.000 0.495 39 T N 0.921 115.422 114.554 -0.088 0.000 2.720 39 T HA -0.207 4.144 4.350 0.002 0.000 0.268 39 T C 1.755 176.409 174.700 -0.076 0.000 1.037 39 T CA 2.043 64.119 62.100 -0.041 0.000 1.144 39 T CB -0.268 68.597 68.868 -0.005 0.000 0.864 39 T HN 0.567 nan 8.240 nan 0.000 0.444 40 E N 0.994 121.140 120.200 -0.089 0.000 2.072 40 E HA 0.008 4.359 4.350 0.002 0.000 0.191 40 E C 2.089 178.609 176.600 -0.133 0.000 0.985 40 E CA 1.210 57.553 56.400 -0.096 0.000 0.801 40 E CB -0.327 29.320 29.700 -0.089 0.000 0.750 40 E HN 0.482 nan 8.360 nan 0.000 0.452 41 M N 0.082 119.577 119.600 -0.174 0.000 2.279 41 M HA -0.113 4.368 4.480 0.002 0.000 0.264 41 M C 2.273 178.461 176.300 -0.186 0.000 1.062 41 M CA 1.503 56.682 55.300 -0.203 0.000 1.099 41 M CB -0.158 32.294 32.600 -0.246 0.000 1.394 41 M HN 0.176 nan 8.290 nan 0.000 0.426 42 E N 0.839 120.925 120.200 -0.190 0.000 2.046 42 E HA -0.210 4.141 4.350 0.002 0.000 0.190 42 E C 1.976 178.534 176.600 -0.070 0.000 0.982 42 E CA 1.113 57.436 56.400 -0.128 0.000 0.800 42 E CB 0.125 29.777 29.700 -0.080 0.000 0.756 42 E HN 0.368 nan 8.360 nan 0.000 0.449 43 K N 0.621 120.980 120.400 -0.068 0.000 2.032 43 K HA -0.172 4.149 4.320 0.002 0.000 0.209 43 K C 1.612 178.182 176.600 -0.051 0.000 1.048 43 K CA 1.814 58.072 56.287 -0.048 0.000 0.927 43 K CB 0.035 32.506 32.500 -0.049 0.000 0.712 43 K HN 0.123 nan 8.250 nan 0.000 0.441 44 E N -0.794 119.359 120.200 -0.079 0.000 2.526 44 E HA 0.000 4.352 4.350 0.002 0.000 0.198 44 E C 0.673 177.248 176.600 -0.042 0.000 1.091 44 E CA 0.360 56.712 56.400 -0.080 0.000 0.880 44 E CB 0.110 29.713 29.700 -0.162 0.000 0.873 44 E HN 0.610 nan 8.360 nan 0.000 0.527 45 G N 1.907 110.686 108.800 -0.034 0.000 2.166 45 G HA2 -0.382 3.580 3.960 0.002 0.000 0.260 45 G HA3 -0.382 3.580 3.960 0.002 0.000 0.260 45 G C 0.861 175.767 174.900 0.011 0.000 0.986 45 G CA 0.981 46.079 45.100 -0.003 0.000 0.683 45 G HN 0.313 nan 8.290 nan 0.000 0.527 46 K N -0.490 119.894 120.400 -0.027 0.000 2.116 46 K HA 0.305 4.626 4.320 0.002 0.000 0.203 46 K C 1.480 178.039 176.600 -0.068 0.000 1.052 46 K CA 1.368 57.662 56.287 0.011 0.000 0.952 46 K CB 0.139 32.626 32.500 -0.021 0.000 0.729 46 K HN 0.798 nan 8.250 nan 0.000 0.446 47 I N -3.388 117.078 120.570 -0.174 0.000 3.042 47 I HA 0.452 4.623 4.170 0.002 0.000 0.310 47 I C -1.005 175.047 176.117 -0.109 0.000 1.117 47 I CA -1.010 60.155 61.300 -0.225 0.000 1.003 47 I CB 2.560 40.286 38.000 -0.456 0.000 1.228 47 I HN -0.310 nan 8.210 nan 0.000 0.443 48 S N 1.300 116.991 115.700 -0.014 0.000 2.569 48 S HA 0.465 4.937 4.470 0.002 0.000 0.280 48 S C -0.822 173.876 174.600 0.162 0.000 1.111 48 S CA -0.983 57.260 58.200 0.071 0.000 0.887 48 S CB 2.081 65.293 63.200 0.020 0.000 1.095 48 S HN 0.516 nan 8.310 nan 0.000 0.476 49 K N 1.521 121.990 120.400 0.114 0.000 2.276 49 K HA 0.446 4.767 4.320 0.002 0.000 0.259 49 K C -0.066 176.456 176.600 -0.129 0.000 1.001 49 K CA -0.038 56.170 56.287 -0.131 0.000 0.927 49 K CB 0.240 32.610 32.500 -0.217 0.000 0.969 49 K HN 0.613 nan 8.250 nan 0.000 0.490 50 I N -2.835 117.616 120.570 -0.199 0.000 3.145 50 I HA 0.595 4.767 4.170 0.002 0.000 0.313 50 I C 0.166 176.196 176.117 -0.145 0.000 1.122 50 I CA -1.171 60.043 61.300 -0.143 0.000 0.987 50 I CB 1.933 39.856 38.000 -0.129 0.000 1.236 50 I HN 0.542 nan 8.210 nan 0.000 0.453 51 G N 0.695 109.428 108.800 -0.111 0.000 2.557 51 G HA2 0.557 4.519 3.960 0.002 0.000 0.302 51 G HA3 0.557 4.519 3.960 0.002 0.000 0.302 51 G C -1.848 172.990 174.900 -0.103 0.000 1.311 51 G CA -1.231 43.807 45.100 -0.102 0.000 1.030 51 G HN 0.608 nan 8.290 nan 0.000 0.509 52 P HA -0.031 nan 4.420 nan 0.000 0.229 52 P C 1.247 178.490 177.300 -0.094 0.000 1.160 52 P CA 0.799 63.845 63.100 -0.090 0.000 0.777 52 P CB 0.279 31.933 31.700 -0.076 0.000 0.814 53 E N -0.078 120.068 120.200 -0.089 0.000 2.268 53 E HA -0.125 4.226 4.350 0.002 0.000 0.195 53 E C 0.558 177.081 176.600 -0.129 0.000 0.995 53 E CA 0.493 56.837 56.400 -0.093 0.000 0.836 53 E CB -0.855 28.801 29.700 -0.073 0.000 0.763 53 E HN 0.145 nan 8.360 nan 0.000 0.491 54 N N 2.479 121.099 118.700 -0.134 0.000 2.420 54 N HA 0.067 4.809 4.740 0.002 0.000 0.249 54 N C -1.645 173.724 175.510 -0.234 0.000 1.033 54 N CA -1.924 51.020 53.050 -0.175 0.000 0.944 54 N CB 1.477 39.909 38.487 -0.092 0.000 1.113 54 N HN -0.073 nan 8.380 nan 0.000 0.502 55 P HA 0.036 nan 4.420 nan 0.000 0.245 55 P C -0.310 176.810 177.300 -0.299 0.000 1.203 55 P CA 0.291 63.170 63.100 -0.367 0.000 0.792 55 P CB 0.192 31.641 31.700 -0.418 0.000 0.997 56 Y N 1.278 121.589 120.300 0.018 0.000 2.314 56 Y HA 0.434 4.985 4.550 0.002 0.000 0.334 56 Y C 1.088 177.007 175.900 0.031 0.000 1.266 56 Y CA -0.172 57.955 58.100 0.045 0.000 1.391 56 Y CB -0.016 38.492 38.460 0.080 0.000 1.306 56 Y HN -0.048 nan 8.280 nan 0.000 0.558 57 N N -1.161 117.679 118.700 0.233 0.000 2.815 57 N HA 0.470 5.211 4.740 0.002 0.000 0.253 57 N C -1.972 173.623 175.510 0.142 0.000 1.202 57 N CA -0.482 52.656 53.050 0.148 0.000 0.925 57 N CB 1.684 40.218 38.487 0.078 0.000 1.622 57 N HN 0.563 nan 8.380 nan 0.000 0.497 58 T N 2.473 117.100 114.554 0.122 0.000 2.971 58 T HA 0.510 4.862 4.350 0.002 0.000 0.304 58 T C -2.862 171.803 174.700 -0.058 0.000 1.038 58 T CA -0.778 61.358 62.100 0.061 0.000 1.007 58 T CB 2.007 70.931 68.868 0.093 0.000 1.055 58 T HN 0.311 nan 8.240 nan 0.000 0.451 59 P HA 0.239 nan 4.420 nan 0.000 0.266 59 P C -0.827 176.257 177.300 -0.361 0.000 1.193 59 P CA -0.304 62.553 63.100 -0.404 0.000 0.770 59 P CB 0.407 31.828 31.700 -0.465 0.000 0.836 60 V N 0.568 120.232 119.914 -0.417 0.000 3.049 60 V HA 0.898 5.019 4.120 0.002 0.000 0.309 60 V C -0.868 175.176 176.094 -0.083 0.000 1.148 60 V CA -1.002 61.134 62.300 -0.272 0.000 0.990 60 V CB 1.745 33.353 31.823 -0.358 0.000 1.039 60 V HN 0.606 nan 8.190 nan 0.000 0.430 61 F N 0.285 120.074 119.950 -0.269 0.000 2.831 61 F HA 1.009 5.537 4.527 0.003 0.000 0.318 61 F C -0.437 175.300 175.800 -0.105 0.000 1.174 61 F CA -0.882 57.022 58.000 -0.159 0.000 0.918 61 F CB 1.208 40.204 39.000 -0.007 0.000 1.364 61 F HN 0.887 nan 8.300 nan 0.000 0.475 62 A N 1.824 124.669 122.820 0.041 0.000 2.304 62 A HA 0.805 5.126 4.320 0.002 0.000 0.314 62 A C -0.590 177.179 177.584 0.307 0.000 1.187 62 A CA -0.720 51.323 52.037 0.010 0.000 0.810 62 A CB 0.301 19.144 19.000 -0.260 0.000 1.183 62 A HN 0.884 nan 8.150 nan 0.000 0.487 63 I N -0.960 119.784 120.570 0.289 0.000 3.449 63 I HA 0.830 5.001 4.170 0.002 0.000 0.294 63 I C -0.186 176.090 176.117 0.265 0.000 1.163 63 I CA -1.242 60.260 61.300 0.337 0.000 1.010 63 I CB 1.916 40.053 38.000 0.228 0.000 1.307 63 I HN 0.524 nan 8.210 nan 0.000 0.518 64 K N 2.008 122.430 120.400 0.036 0.000 2.713 64 K HA 0.250 4.572 4.320 0.002 0.000 0.304 64 K C -1.293 175.219 176.600 -0.147 0.000 1.240 64 K CA -0.506 55.672 56.287 -0.181 0.000 1.080 64 K CB 1.215 33.331 32.500 -0.640 0.000 1.387 64 K HN 0.700 nan 8.250 nan 0.000 0.527 65 K N 2.453 122.796 120.400 -0.096 0.000 2.168 65 K HA 0.203 4.524 4.320 0.002 0.000 0.258 65 K C 0.060 176.603 176.600 -0.096 0.000 1.010 65 K CA -0.528 55.710 56.287 -0.082 0.000 0.929 65 K CB 0.677 33.141 32.500 -0.061 0.000 0.998 65 K HN 0.305 nan 8.250 nan 0.000 0.479 66 K N 1.721 122.072 120.400 -0.080 0.000 2.457 66 K HA -0.174 4.148 4.320 0.002 0.000 0.269 66 K C 0.040 176.598 176.600 -0.070 0.000 0.969 66 K CA 0.968 57.210 56.287 -0.076 0.000 0.921 66 K CB 0.087 32.550 32.500 -0.061 0.000 0.940 66 K HN 0.959 nan 8.250 nan 0.000 0.517 67 D N 0.099 120.461 120.400 -0.065 0.000 2.800 67 D HA -0.157 4.484 4.640 0.002 0.000 0.232 67 D C -1.356 174.903 176.300 -0.068 0.000 1.137 67 D CA 0.816 54.783 54.000 -0.055 0.000 0.718 67 D CB -0.764 40.012 40.800 -0.039 0.000 1.084 67 D HN 0.410 nan 8.370 nan 0.000 0.432 68 S N -1.207 114.435 115.700 -0.097 0.000 2.543 68 S HA 0.362 4.834 4.470 0.002 0.000 0.271 68 S C 0.462 174.958 174.600 -0.174 0.000 1.148 68 S CA -0.019 58.107 58.200 -0.123 0.000 0.914 68 S CB 2.178 65.298 63.200 -0.134 0.000 1.096 68 S HN 0.126 nan 8.310 nan 0.000 0.471 69 T N 0.843 115.305 114.554 -0.154 0.000 2.990 69 T HA 0.177 4.528 4.350 0.002 0.000 0.250 69 T C 0.174 174.746 174.700 -0.213 0.000 1.041 69 T CA 0.393 62.389 62.100 -0.172 0.000 1.010 69 T CB -0.052 68.763 68.868 -0.089 0.000 1.003 69 T HN 0.249 nan 8.240 nan 0.000 0.499 70 K N 1.130 121.435 120.400 -0.158 0.000 2.154 70 K HA 0.292 4.614 4.320 0.002 0.000 0.264 70 K C -0.876 175.633 176.600 -0.152 0.000 1.008 70 K CA -0.360 55.877 56.287 -0.082 0.000 0.937 70 K CB 0.568 33.054 32.500 -0.023 0.000 1.002 70 K HN 0.313 nan 8.250 nan 0.000 0.469 71 W N 1.085 122.366 121.300 -0.031 0.000 2.512 71 W HA 0.384 5.045 4.660 0.002 0.000 0.335 71 W C 0.743 177.230 176.519 -0.052 0.000 1.088 71 W CA -0.542 56.779 57.345 -0.038 0.000 1.236 71 W CB 0.987 30.424 29.460 -0.039 0.000 1.307 71 W HN 0.348 nan 8.180 nan 0.000 0.567 72 R N 2.843 123.468 120.500 0.209 0.000 2.532 72 R HA 0.360 4.702 4.340 0.002 0.000 0.295 72 R C -0.547 175.768 176.300 0.025 0.000 0.968 72 R CA -0.869 55.275 56.100 0.074 0.000 0.916 72 R CB 1.162 31.478 30.300 0.027 0.000 1.124 72 R HN 0.509 nan 8.270 nan 0.000 0.463 73 K N 4.092 124.457 120.400 -0.058 0.000 2.201 73 K HA 0.246 4.568 4.320 0.002 0.000 0.278 73 K C -1.418 175.023 176.600 -0.265 0.000 1.027 73 K CA -0.627 55.556 56.287 -0.173 0.000 0.909 73 K CB 0.890 33.282 32.500 -0.180 0.000 1.062 73 K HN 0.315 nan 8.250 nan 0.000 0.465 74 L N 5.642 126.565 121.223 -0.500 0.000 2.372 74 L HA 0.350 4.691 4.340 0.002 0.000 0.273 74 L C -1.551 174.901 176.870 -0.698 0.000 0.989 74 L CA -0.607 53.849 54.840 -0.639 0.000 0.841 74 L CB 1.639 43.127 42.059 -0.953 0.000 1.225 74 L HN 0.401 nan 8.230 nan 0.000 0.414 75 V N 3.576 123.211 119.914 -0.465 0.000 2.509 75 V HA 0.323 4.445 4.120 0.002 0.000 0.284 75 V C -0.184 175.684 176.094 -0.376 0.000 1.047 75 V CA -0.570 61.390 62.300 -0.567 0.000 0.952 75 V CB 1.504 32.733 31.823 -0.991 0.000 0.988 75 V HN 0.762 nan 8.190 nan 0.000 0.469 76 D N 3.253 123.553 120.400 -0.168 0.000 2.494 76 D HA 0.216 4.858 4.640 0.002 0.000 0.217 76 D C 0.337 176.630 176.300 -0.011 0.000 1.153 76 D CA -0.191 53.874 54.000 0.109 0.000 0.954 76 D CB -0.033 40.991 40.800 0.373 0.000 1.034 76 D HN 0.449 nan 8.370 nan 0.000 0.518 77 F N 1.763 121.815 119.950 0.169 0.000 2.769 77 F HA 0.185 4.713 4.527 0.003 0.000 0.304 77 F C 2.212 178.111 175.800 0.165 0.000 1.158 77 F CA -0.457 57.641 58.000 0.164 0.000 1.398 77 F CB 0.224 39.349 39.000 0.209 0.000 1.094 77 F HN 0.198 nan 8.300 nan 0.000 0.553 78 R N 0.498 121.158 120.500 0.266 0.000 2.122 78 R HA -0.255 4.087 4.340 0.002 0.000 0.236 78 R C 2.130 178.519 176.300 0.149 0.000 1.129 78 R CA 2.071 58.269 56.100 0.163 0.000 0.925 78 R CB -0.411 29.916 30.300 0.044 0.000 0.850 78 R HN 0.143 nan 8.270 nan 0.000 0.431 79 E N 0.742 121.026 120.200 0.140 0.000 2.070 79 E HA -0.209 4.142 4.350 0.002 0.000 0.197 79 E C 1.790 178.471 176.600 0.136 0.000 1.004 79 E CA 1.230 57.699 56.400 0.116 0.000 0.805 79 E CB -0.308 29.462 29.700 0.116 0.000 0.744 79 E HN 0.159 nan 8.360 nan 0.000 0.451 80 L N 0.830 122.179 121.223 0.209 0.000 2.017 80 L HA -0.151 4.190 4.340 0.002 0.000 0.208 80 L C 1.634 178.669 176.870 0.276 0.000 1.073 80 L CA 1.820 56.788 54.840 0.214 0.000 0.745 80 L CB -0.801 41.425 42.059 0.277 0.000 0.894 80 L HN 0.107 nan 8.230 nan 0.000 0.432 81 N N 0.243 119.138 118.700 0.324 0.000 2.094 81 N HA -0.221 4.520 4.740 0.002 0.000 0.191 81 N C 1.757 177.348 175.510 0.134 0.000 1.023 81 N CA 1.663 54.869 53.050 0.260 0.000 0.857 81 N CB -0.295 38.313 38.487 0.202 0.000 1.013 81 N HN 0.453 nan 8.380 nan 0.000 0.426 82 K N 0.646 121.105 120.400 0.099 0.000 2.097 82 K HA -0.030 4.292 4.320 0.002 0.000 0.206 82 K C 1.891 178.506 176.600 0.025 0.000 1.049 82 K CA 0.991 57.303 56.287 0.041 0.000 0.933 82 K CB -0.068 32.450 32.500 0.028 0.000 0.717 82 K HN 0.258 nan 8.250 nan 0.000 0.442 83 R N 0.332 120.859 120.500 0.046 0.000 2.275 83 R HA 0.039 4.380 4.340 0.002 0.000 0.199 83 R C 0.433 176.753 176.300 0.034 0.000 0.989 83 R CA 0.381 56.488 56.100 0.012 0.000 1.016 83 R CB 0.003 30.289 30.300 -0.023 0.000 0.918 83 R HN -0.008 nan 8.270 nan 0.000 0.473 84 T N 3.090 117.713 114.554 0.116 0.000 2.870 84 T HA 0.004 4.356 4.350 0.002 0.000 0.300 84 T C 0.325 174.969 174.700 -0.095 0.000 0.989 84 T CA -0.260 61.935 62.100 0.158 0.000 1.139 84 T CB 1.017 70.124 68.868 0.397 0.000 0.920 84 T HN 0.263 nan 8.240 nan 0.000 0.537 85 Q N 3.044 122.744 119.800 -0.167 0.000 2.523 85 Q HA -0.004 4.338 4.340 0.002 0.000 0.283 85 Q C -0.770 174.763 176.000 -0.779 0.000 1.140 85 Q CA -0.055 55.540 55.803 -0.347 0.000 0.981 85 Q CB 0.444 29.021 28.738 -0.268 0.000 1.310 85 Q HN 0.439 nan 8.270 nan 0.000 0.483 86 D N 0.104 120.111 120.400 -0.654 0.000 2.423 86 D HA 0.493 5.134 4.640 0.002 0.000 0.255 86 D C -0.721 175.017 176.300 -0.938 0.000 1.174 86 D CA -0.115 53.452 54.000 -0.722 0.000 1.008 86 D CB 0.472 41.087 40.800 -0.307 0.000 1.101 86 D HN 0.396 nan 8.370 nan 0.000 0.516 94 I N -1.461 119.223 120.570 0.190 0.000 2.740 94 I HA 0.670 4.842 4.170 0.002 0.000 0.303 94 I C -1.658 174.583 176.117 0.207 0.000 1.044 94 I CA -2.775 58.640 61.300 0.192 0.000 1.064 94 I CB 1.347 39.488 38.000 0.235 0.000 1.249 94 I HN 0.375 nan 8.210 nan 0.000 0.433 95 P HA -0.061 nan 4.420 nan 0.000 0.251 95 P C -0.210 177.180 177.300 0.149 0.000 1.251 95 P CA 0.325 63.502 63.100 0.129 0.000 0.763 95 P CB -0.475 31.273 31.700 0.081 0.000 1.067 96 H N 0.378 119.447 119.070 -0.001 0.000 4.036 96 H HA -0.084 4.473 4.556 0.003 0.000 0.272 96 H C -2.364 172.833 175.328 -0.219 0.000 0.657 96 H CA -0.386 55.516 56.048 -0.243 0.000 0.775 96 H CB -1.257 28.331 29.762 -0.290 0.000 1.255 96 H HN 0.123 nan 8.280 nan 0.000 0.307 97 P HA 0.255 nan 4.420 nan 0.000 0.268 97 P C 0.576 177.501 177.300 -0.626 0.000 1.541 97 P CA 0.392 63.192 63.100 -0.500 0.000 1.093 97 P CB 0.497 32.003 31.700 -0.324 0.000 1.551 98 A N 3.936 126.506 122.820 -0.415 0.000 2.104 98 A HA -0.168 4.154 4.320 0.002 0.000 0.223 98 A C 2.169 179.595 177.584 -0.263 0.000 1.164 98 A CA 2.055 53.913 52.037 -0.299 0.000 0.659 98 A CB -1.299 17.615 19.000 -0.144 0.000 0.808 98 A HN 0.519 nan 8.150 nan 0.000 0.465 99 G N -1.143 107.513 108.800 -0.241 0.000 2.712 99 G HA2 0.122 4.084 3.960 0.002 0.000 0.212 99 G HA3 0.122 4.084 3.960 0.002 0.000 0.212 99 G C 1.258 176.034 174.900 -0.207 0.000 1.142 99 G CA 0.680 45.669 45.100 -0.185 0.000 0.789 99 G HN 0.457 nan 8.290 nan 0.000 0.535 100 L N 1.769 122.827 121.223 -0.275 0.000 2.042 100 L HA -0.040 4.301 4.340 0.002 0.000 0.210 100 L C 2.448 179.163 176.870 -0.258 0.000 1.076 100 L CA 1.972 56.668 54.840 -0.241 0.000 0.749 100 L CB -0.365 41.517 42.059 -0.294 0.000 0.893 100 L HN 0.382 nan 8.230 nan 0.000 0.432 101 K N -0.681 119.541 120.400 -0.295 0.000 2.878 101 K HA -0.047 4.274 4.320 0.002 0.000 0.242 101 K C 0.683 177.099 176.600 -0.307 0.000 0.985 101 K CA 0.605 56.686 56.287 -0.342 0.000 1.168 101 K CB -0.283 32.036 32.500 -0.302 0.000 0.993 101 K HN 0.406 nan 8.250 nan 0.000 0.476 102 K N 0.043 120.288 120.400 -0.259 0.000 2.574 102 K HA 0.121 4.442 4.320 0.002 0.000 0.215 102 K C -0.274 176.217 176.600 -0.181 0.000 1.485 102 K CA -0.515 55.652 56.287 -0.200 0.000 1.006 102 K CB 0.576 32.990 32.500 -0.143 0.000 1.254 102 K HN -0.038 nan 8.250 nan 0.000 0.580 103 K N 2.165 122.454 120.400 -0.185 0.000 2.469 103 K HA 0.005 4.327 4.320 0.002 0.000 0.274 103 K C 0.715 177.215 176.600 -0.165 0.000 0.983 103 K CA 0.485 56.679 56.287 -0.154 0.000 0.974 103 K CB 0.501 32.917 32.500 -0.140 0.000 0.913 103 K HN 0.080 nan 8.250 nan 0.000 0.493 104 K N 0.471 120.798 120.400 -0.122 0.000 2.362 104 K HA -0.058 4.264 4.320 0.002 0.000 0.200 104 K C -0.011 176.553 176.600 -0.061 0.000 1.046 104 K CA 0.684 56.931 56.287 -0.067 0.000 0.952 104 K CB 0.091 32.570 32.500 -0.035 0.000 0.753 104 K HN 0.686 nan 8.250 nan 0.000 0.466 105 S N -0.552 114.990 115.700 -0.262 0.000 2.561 105 S HA 0.240 4.711 4.470 0.002 0.000 0.292 105 S C -0.748 173.559 174.600 -0.489 0.000 1.107 105 S CA -1.158 56.717 58.200 -0.541 0.000 0.969 105 S CB 0.925 63.764 63.200 -0.602 0.000 1.150 105 S HN -0.151 nan 8.310 nan 0.000 0.451 106 V N 2.634 122.381 119.914 -0.278 0.000 2.532 106 V HA 0.753 4.875 4.120 0.002 0.000 0.295 106 V C 0.138 176.301 176.094 0.115 0.000 1.041 106 V CA -0.219 62.069 62.300 -0.019 0.000 0.926 106 V CB 2.008 33.860 31.823 0.047 0.000 0.992 106 V HN 0.999 nan 8.190 nan 0.000 0.457 107 T N 3.312 118.003 114.554 0.227 0.000 2.841 107 T HA 0.562 4.913 4.350 0.002 0.000 0.283 107 T C -0.481 174.292 174.700 0.121 0.000 1.000 107 T CA -0.354 61.874 62.100 0.213 0.000 0.977 107 T CB 1.749 70.747 68.868 0.217 0.000 0.979 107 T HN 0.355 nan 8.240 nan 0.000 0.446 108 V N 4.341 124.298 119.914 0.072 0.000 2.539 108 V HA 0.555 4.677 4.120 0.002 0.000 0.292 108 V C -0.232 175.796 176.094 -0.109 0.000 1.045 108 V CA -0.749 61.455 62.300 -0.161 0.000 0.945 108 V CB 1.302 33.011 31.823 -0.189 0.000 0.993 108 V HN 0.679 nan 8.190 nan 0.000 0.464 109 L N 2.750 123.862 121.223 -0.186 0.000 2.386 109 L HA 0.497 4.838 4.340 0.002 0.000 0.271 109 L C -0.850 175.968 176.870 -0.088 0.000 0.993 109 L CA -0.592 54.186 54.840 -0.102 0.000 0.819 109 L CB 2.241 44.245 42.059 -0.091 0.000 1.294 109 L HN 0.569 nan 8.230 nan 0.000 0.414 110 D N 2.329 122.704 120.400 -0.043 0.000 2.494 110 D HA 0.165 4.806 4.640 0.002 0.000 0.217 110 D C 0.571 176.869 176.300 -0.003 0.000 1.153 110 D CA -0.277 53.716 54.000 -0.010 0.000 0.954 110 D CB 1.083 41.884 40.800 0.000 0.000 1.034 110 D HN 0.274 nan 8.370 nan 0.000 0.518 111 V N 1.949 121.858 119.914 -0.008 0.000 3.337 111 V HA 0.372 4.493 4.120 0.002 0.000 0.343 111 V C 1.769 177.843 176.094 -0.032 0.000 1.302 111 V CA 0.220 62.493 62.300 -0.045 0.000 1.268 111 V CB 0.033 31.802 31.823 -0.089 0.000 1.185 111 V HN 0.368 nan 8.190 nan 0.000 0.447 112 G N 1.129 109.982 108.800 0.089 0.000 2.450 112 G HA2 -0.220 3.741 3.960 0.002 0.000 0.220 112 G HA3 -0.220 3.741 3.960 0.002 0.000 0.220 112 G C 0.901 175.952 174.900 0.252 0.000 1.130 112 G CA 1.139 46.385 45.100 0.242 0.000 0.760 112 G HN 0.594 nan 8.290 nan 0.000 0.557 113 D N 0.738 121.214 120.400 0.126 0.000 2.264 113 D HA 0.118 4.759 4.640 0.002 0.000 0.208 113 D C 2.155 178.466 176.300 0.018 0.000 0.966 113 D CA 0.843 54.960 54.000 0.195 0.000 0.864 113 D CB -0.100 40.828 40.800 0.213 0.000 0.933 113 D HN 0.310 nan 8.370 nan 0.000 0.499 114 A N -0.407 122.238 122.820 -0.292 0.000 2.711 114 A HA 0.047 4.369 4.320 0.002 0.000 0.242 114 A C -0.031 176.807 177.584 -1.243 0.000 1.607 114 A CA 0.349 51.966 52.037 -0.700 0.000 1.370 114 A CB -0.804 17.784 19.000 -0.687 0.000 0.934 114 A HN 0.268 nan 8.150 nan 0.000 0.628 115 Y N -2.307 117.672 120.300 -0.535 0.000 2.524 115 Y HA 0.077 4.629 4.550 0.003 0.000 0.276 115 Y C 1.424 177.209 175.900 -0.193 0.000 1.155 115 Y CA -0.152 57.690 58.100 -0.431 0.000 1.165 115 Y CB -0.348 37.986 38.460 -0.210 0.000 1.306 115 Y HN 0.505 nan 8.280 nan 0.000 0.522 116 F N -0.682 119.327 119.950 0.098 0.000 2.546 116 F HA 0.035 4.563 4.527 0.003 0.000 0.298 116 F C 1.651 177.500 175.800 0.081 0.000 1.120 116 F CA 0.907 58.974 58.000 0.112 0.000 1.456 116 F CB -0.952 38.109 39.000 0.103 0.000 1.088 116 F HN -0.172 nan 8.300 nan 0.000 0.572 117 S N 0.273 115.624 115.700 -0.582 0.000 2.368 117 S HA -0.007 4.464 4.470 0.002 0.000 0.224 117 S C 0.921 175.490 174.600 -0.051 0.000 1.029 117 S CA 0.698 58.668 58.200 -0.382 0.000 0.988 117 S CB -0.445 62.522 63.200 -0.388 0.000 0.838 117 S HN 0.148 nan 8.310 nan 0.000 0.462 118 V N 5.159 125.073 119.914 -0.001 0.000 2.461 118 V HA 0.266 4.387 4.120 0.002 0.000 0.275 118 V C -2.081 174.088 176.094 0.124 0.000 1.047 118 V CA -2.071 60.287 62.300 0.096 0.000 0.955 118 V CB 0.859 32.777 31.823 0.158 0.000 0.988 118 V HN 0.217 nan 8.190 nan 0.000 0.471 119 P HA 0.240 nan 4.420 nan 0.000 0.277 119 P C -0.882 176.493 177.300 0.124 0.000 1.240 119 P CA -0.518 62.655 63.100 0.122 0.000 0.798 119 P CB 1.563 33.322 31.700 0.098 0.000 0.979 120 L N 2.355 123.654 121.223 0.128 0.000 2.307 120 L HA 0.340 4.681 4.340 0.002 0.000 0.282 120 L C 0.131 177.069 176.870 0.114 0.000 1.051 120 L CA -0.454 54.461 54.840 0.125 0.000 0.804 120 L CB 0.310 42.439 42.059 0.118 0.000 1.197 120 L HN 0.307 nan 8.230 nan 0.000 0.431 121 D N 2.673 123.140 120.400 0.112 0.000 2.658 121 D HA -0.135 4.507 4.640 0.002 0.000 0.230 121 D C 1.292 177.662 176.300 0.117 0.000 1.118 121 D CA 1.172 55.235 54.000 0.106 0.000 0.848 121 D CB 0.843 41.705 40.800 0.102 0.000 1.160 121 D HN 0.744 nan 8.370 nan 0.000 0.497 122 E N 2.710 122.959 120.200 0.082 0.000 2.114 122 E HA -0.318 4.034 4.350 0.002 0.000 0.199 122 E C 0.680 177.307 176.600 0.044 0.000 1.008 122 E CA 1.611 58.045 56.400 0.058 0.000 0.810 122 E CB -0.181 29.545 29.700 0.043 0.000 0.739 122 E HN 0.596 nan 8.360 nan 0.000 0.456 123 D N -0.422 120.019 120.400 0.069 0.000 2.312 123 D HA -0.080 4.562 4.640 0.002 0.000 0.211 123 D C 1.327 177.646 176.300 0.031 0.000 0.964 123 D CA 0.617 54.645 54.000 0.047 0.000 0.877 123 D CB -0.086 40.766 40.800 0.087 0.000 0.924 123 D HN 0.227 nan 8.370 nan 0.000 0.515 124 F N 1.885 121.792 119.950 -0.072 0.000 2.698 124 F HA 0.125 4.653 4.527 0.003 0.000 0.295 124 F C 2.102 177.780 175.800 -0.205 0.000 1.124 124 F CA 0.036 57.991 58.000 -0.075 0.000 1.426 124 F CB 0.124 39.125 39.000 0.001 0.000 1.120 124 F HN -0.283 nan 8.300 nan 0.000 0.583 125 R N 1.153 121.581 120.500 -0.121 0.000 2.112 125 R HA -0.269 4.072 4.340 0.002 0.000 0.242 125 R C 2.218 178.358 176.300 -0.267 0.000 1.137 125 R CA 2.462 58.473 56.100 -0.148 0.000 0.944 125 R CB -0.684 29.588 30.300 -0.047 0.000 0.857 125 R HN 0.375 nan 8.270 nan 0.000 0.435 126 K N 0.023 120.215 120.400 -0.346 0.000 2.077 126 K HA -0.231 4.091 4.320 0.002 0.000 0.213 126 K C 1.724 178.163 176.600 -0.268 0.000 1.051 126 K CA 2.208 58.328 56.287 -0.279 0.000 0.929 126 K CB -0.845 31.479 32.500 -0.293 0.000 0.715 126 K HN 0.245 nan 8.250 nan 0.000 0.451 127 Y N 2.283 122.309 120.300 -0.456 0.000 2.716 127 Y HA -0.068 4.484 4.550 0.002 0.000 0.302 127 Y C 2.058 177.710 175.900 -0.413 0.000 1.160 127 Y CA 1.061 58.770 58.100 -0.652 0.000 1.362 127 Y CB -0.976 36.866 38.460 -1.029 0.000 0.988 127 Y HN 0.401 nan 8.280 nan 0.000 0.546 128 T N -3.175 111.286 114.554 -0.155 0.000 3.092 128 T HA 0.535 4.886 4.350 0.002 0.000 0.258 128 T C 0.840 175.739 174.700 0.331 0.000 1.031 128 T CA -0.047 62.120 62.100 0.112 0.000 0.925 128 T CB -0.452 68.447 68.868 0.052 0.000 1.036 128 T HN 0.214 nan 8.240 nan 0.000 0.544 129 A N 1.968 124.896 122.820 0.181 0.000 2.566 129 A HA 0.490 4.812 4.320 0.002 0.000 0.245 129 A C 0.041 177.755 177.584 0.217 0.000 1.056 129 A CA -0.250 51.865 52.037 0.130 0.000 0.757 129 A CB -0.746 18.308 19.000 0.090 0.000 0.979 129 A HN 0.772 nan 8.150 nan 0.000 0.508 130 F N -0.011 120.002 119.950 0.104 0.000 2.664 130 F HA 0.892 5.420 4.527 0.002 0.000 0.329 130 F C -0.205 175.608 175.800 0.022 0.000 1.090 130 F CA -0.968 57.061 58.000 0.047 0.000 0.978 130 F CB 1.399 40.419 39.000 0.034 0.000 1.378 130 F HN 0.284 nan 8.300 nan 0.000 0.495 131 T N 2.158 116.870 114.554 0.263 0.000 2.937 131 T HA 0.486 4.837 4.350 0.002 0.000 0.297 131 T C -0.664 174.116 174.700 0.133 0.000 0.991 131 T CA -0.373 61.782 62.100 0.092 0.000 0.990 131 T CB 1.121 69.988 68.868 -0.003 0.000 0.991 131 T HN 0.559 nan 8.240 nan 0.000 0.440 132 I N 6.397 127.038 120.570 0.118 0.000 2.281 132 I HA 0.239 4.411 4.170 0.002 0.000 0.293 132 I C -1.683 174.437 176.117 0.006 0.000 1.085 132 I CA -2.108 59.245 61.300 0.088 0.000 1.257 132 I CB 0.671 38.749 38.000 0.130 0.000 1.430 132 I HN 0.310 nan 8.210 nan 0.000 0.489 133 P HA 0.005 nan 4.420 nan 0.000 0.270 133 P C -0.386 176.895 177.300 -0.032 0.000 1.227 133 P CA -0.179 62.903 63.100 -0.030 0.000 0.788 133 P CB 1.150 32.830 31.700 -0.034 0.000 0.926 134 S N 0.582 116.263 115.700 -0.033 0.000 2.513 134 S HA 0.459 4.931 4.470 0.002 0.000 0.299 134 S C 0.087 174.670 174.600 -0.029 0.000 1.087 134 S CA -0.881 57.299 58.200 -0.033 0.000 1.012 134 S CB 0.192 63.371 63.200 -0.035 0.000 1.044 134 S HN 0.179 nan 8.310 nan 0.000 0.485 135 I N 4.230 124.782 120.570 -0.029 0.000 2.872 135 I HA 0.052 4.223 4.170 0.002 0.000 0.291 135 I C 1.442 177.546 176.117 -0.021 0.000 1.216 135 I CA 0.487 61.772 61.300 -0.025 0.000 1.424 135 I CB -0.548 37.437 38.000 -0.024 0.000 1.351 135 I HN 0.954 nan 8.210 nan 0.000 0.592 136 N N 4.126 122.816 118.700 -0.018 0.000 2.650 136 N HA -0.294 4.447 4.740 0.002 0.000 0.249 136 N C 0.461 175.961 175.510 -0.016 0.000 1.155 136 N CA 1.283 54.324 53.050 -0.015 0.000 0.747 136 N CB -0.781 37.698 38.487 -0.013 0.000 1.132 136 N HN 0.778 nan 8.380 nan 0.000 0.564 137 N N -1.594 117.095 118.700 -0.019 0.000 2.778 137 N HA -0.227 4.514 4.740 0.002 0.000 0.249 137 N C 0.242 175.738 175.510 -0.023 0.000 1.069 137 N CA 1.331 54.369 53.050 -0.021 0.000 0.831 137 N CB -1.174 37.303 38.487 -0.018 0.000 1.142 137 N HN 0.711 nan 8.380 nan 0.000 0.573 138 E N -0.354 119.832 120.200 -0.023 0.000 2.267 138 E HA -0.066 4.286 4.350 0.002 0.000 0.197 138 E C 0.158 176.742 176.600 -0.027 0.000 0.998 138 E CA 0.978 57.364 56.400 -0.023 0.000 0.830 138 E CB 0.098 29.785 29.700 -0.021 0.000 0.751 138 E HN 0.257 nan 8.360 nan 0.000 0.491 139 T N 1.204 115.739 114.554 -0.032 0.000 2.912 139 T HA 0.261 4.612 4.350 0.002 0.000 0.299 139 T C -2.599 172.074 174.700 -0.045 0.000 1.052 139 T CA -1.409 60.667 62.100 -0.039 0.000 0.996 139 T CB 2.317 71.160 68.868 -0.041 0.000 1.070 139 T HN -0.081 nan 8.240 nan 0.000 0.465 140 P HA 0.275 nan 4.420 nan 0.000 0.272 140 P C 0.387 177.643 177.300 -0.073 0.000 1.240 140 P CA -0.266 62.798 63.100 -0.060 0.000 0.791 140 P CB 0.348 32.008 31.700 -0.066 0.000 0.978 141 G N 0.752 109.505 108.800 -0.077 0.000 2.614 141 G HA2 0.256 4.217 3.960 0.002 0.000 0.239 141 G HA3 0.256 4.217 3.960 0.002 0.000 0.239 141 G C -0.028 174.786 174.900 -0.145 0.000 1.240 141 G CA -0.633 44.413 45.100 -0.090 0.000 0.842 141 G HN 0.438 nan 8.290 nan 0.000 0.584 142 I N 2.188 122.658 120.570 -0.166 0.000 2.281 142 I HA 0.196 4.368 4.170 0.002 0.000 0.293 142 I C 0.550 176.378 176.117 -0.481 0.000 1.085 142 I CA -0.456 60.654 61.300 -0.316 0.000 1.257 142 I CB 0.472 38.326 38.000 -0.243 0.000 1.430 142 I HN 0.195 nan 8.210 nan 0.000 0.489 143 R N 5.725 125.924 120.500 -0.502 0.000 2.390 143 R HA 0.495 4.837 4.340 0.002 0.000 0.291 143 R C -1.118 174.736 176.300 -0.742 0.000 1.070 143 R CA -0.281 55.523 56.100 -0.493 0.000 1.014 143 R CB 1.152 31.271 30.300 -0.301 0.000 1.007 143 R HN 0.393 nan 8.270 nan 0.000 0.466 144 Y N -0.322 119.616 120.300 -0.604 0.000 2.715 144 Y HA 0.302 4.853 4.550 0.002 0.000 0.331 144 Y C -0.071 175.476 175.900 -0.589 0.000 1.197 144 Y CA -0.860 56.836 58.100 -0.673 0.000 1.079 144 Y CB 1.747 39.580 38.460 -1.044 0.000 1.298 144 Y HN 0.495 nan 8.280 nan 0.000 0.477 145 Q N -0.565 119.144 119.800 -0.151 0.000 2.527 145 Q HA 0.439 4.780 4.340 0.002 0.000 0.280 145 Q C -2.297 173.738 176.000 0.060 0.000 0.977 145 Q CA -1.015 54.795 55.803 0.011 0.000 0.837 145 Q CB 1.680 30.418 28.738 0.001 0.000 1.454 145 Q HN 0.598 nan 8.270 nan 0.000 0.387 146 Y N 1.309 121.675 120.300 0.110 0.000 2.336 146 Y HA 0.227 4.778 4.550 0.002 0.000 0.331 146 Y C 0.673 176.599 175.900 0.045 0.000 1.211 146 Y CA 0.556 58.715 58.100 0.098 0.000 1.346 146 Y CB 1.222 39.743 38.460 0.100 0.000 1.271 146 Y HN 0.798 nan 8.280 nan 0.000 0.538 147 N N -0.231 118.592 118.700 0.206 0.000 2.332 147 N HA 0.112 4.853 4.740 0.002 0.000 0.190 147 N C -0.542 175.078 175.510 0.182 0.000 1.117 147 N CA 0.073 53.208 53.050 0.142 0.000 0.883 147 N CB 0.868 39.409 38.487 0.090 0.000 1.089 147 N HN 0.368 nan 8.380 nan 0.000 0.480 148 V N -1.325 118.753 119.914 0.272 0.000 3.284 148 V HA 0.514 4.636 4.120 0.002 0.000 0.309 148 V C -0.209 176.022 176.094 0.228 0.000 1.190 148 V CA -1.205 61.252 62.300 0.262 0.000 1.038 148 V CB 0.998 33.014 31.823 0.323 0.000 1.198 148 V HN -0.090 nan 8.190 nan 0.000 0.465 149 L N 3.267 124.599 121.223 0.181 0.000 2.410 149 L HA 0.406 4.747 4.340 0.002 0.000 0.273 149 L C -2.152 174.698 176.870 -0.034 0.000 1.144 149 L CA -1.251 53.656 54.840 0.112 0.000 0.863 149 L CB 0.831 42.993 42.059 0.172 0.000 1.140 149 L HN 0.582 nan 8.230 nan 0.000 0.463 150 P HA 0.193 nan 4.420 nan 0.000 0.294 150 P C -1.386 175.746 177.300 -0.280 0.000 1.294 150 P CA -0.844 61.924 63.100 -0.554 0.000 0.827 150 P CB 1.149 32.043 31.700 -1.343 0.000 0.992 151 Q N 1.013 120.736 119.800 -0.129 0.000 2.349 151 Q HA 0.324 4.666 4.340 0.002 0.000 0.287 151 Q C 1.244 177.301 176.000 0.094 0.000 1.044 151 Q CA 0.754 56.508 55.803 -0.081 0.000 0.918 151 Q CB -0.231 28.544 28.738 0.062 0.000 1.242 151 Q HN 0.877 nan 8.270 nan 0.000 0.405 152 G N 1.038 109.892 108.800 0.090 0.000 2.217 152 G HA2 -0.273 3.688 3.960 0.002 0.000 0.246 152 G HA3 -0.273 3.688 3.960 0.002 0.000 0.246 152 G C -0.538 174.588 174.900 0.377 0.000 0.990 152 G CA -0.015 45.250 45.100 0.276 0.000 0.627 152 G HN 0.675 nan 8.290 nan 0.000 0.522 153 W N 2.703 123.964 121.300 -0.065 0.000 2.313 153 W HA 0.624 5.286 4.660 0.002 0.000 0.328 153 W C 1.507 177.927 176.519 -0.164 0.000 1.197 153 W CA -0.587 56.599 57.345 -0.266 0.000 1.235 153 W CB 0.953 30.021 29.460 -0.652 0.000 1.158 153 W HN 0.201 nan 8.180 nan 0.000 0.578 154 K N 2.296 122.311 120.400 -0.641 0.000 2.243 154 K HA 0.119 4.440 4.320 0.002 0.000 0.201 154 K C 1.650 177.728 176.600 -0.870 0.000 1.051 154 K CA 1.241 57.192 56.287 -0.561 0.000 0.970 154 K CB -0.473 31.860 32.500 -0.278 0.000 0.755 154 K HN 0.579 nan 8.250 nan 0.000 0.465 155 G N 0.600 108.210 108.800 -1.982 0.000 2.559 155 G HA2 -0.154 3.807 3.960 0.002 0.000 0.216 155 G HA3 -0.154 3.807 3.960 0.002 0.000 0.216 155 G C 1.115 175.260 174.900 -1.258 0.000 1.126 155 G CA 0.483 44.406 45.100 -1.961 0.000 0.778 155 G HN 0.311 nan 8.290 nan 0.000 0.543 156 S N 1.472 116.660 115.700 -0.853 0.000 2.325 156 S HA -0.028 4.444 4.470 0.002 0.000 0.213 156 S C 0.261 174.851 174.600 -0.017 0.000 1.031 156 S CA 1.233 59.224 58.200 -0.347 0.000 0.984 156 S CB -0.747 62.023 63.200 -0.717 0.000 0.939 156 S HN 0.339 nan 8.310 nan 0.000 0.438 157 P HA -0.135 nan 4.420 nan 0.000 0.218 157 P C 1.044 178.374 177.300 0.050 0.000 1.146 157 P CA 1.593 64.822 63.100 0.215 0.000 0.820 157 P CB -0.064 31.673 31.700 0.063 0.000 0.778 158 A N 0.697 123.424 122.820 -0.155 0.000 1.826 158 A HA -0.079 4.243 4.320 0.002 0.000 0.214 158 A C 2.366 179.816 177.584 -0.222 0.000 1.212 158 A CA 1.108 52.997 52.037 -0.247 0.000 0.605 158 A CB -1.486 17.190 19.000 -0.541 0.000 0.861 158 A HN 0.060 nan 8.150 nan 0.000 0.447 159 I N -1.579 118.803 120.570 -0.314 0.000 2.479 159 I HA -0.244 3.928 4.170 0.002 0.000 0.258 159 I C 1.855 177.988 176.117 0.027 0.000 1.165 159 I CA 1.512 62.712 61.300 -0.167 0.000 1.422 159 I CB -0.179 37.742 38.000 -0.131 0.000 1.087 159 I HN 0.467 nan 8.210 nan 0.000 0.441 160 F N 0.427 120.336 119.950 -0.068 0.000 2.653 160 F HA 0.077 4.605 4.527 0.003 0.000 0.304 160 F C 1.991 177.724 175.800 -0.111 0.000 1.092 160 F CA -0.217 57.742 58.000 -0.068 0.000 1.279 160 F CB 0.081 39.055 39.000 -0.044 0.000 1.044 160 F HN -0.099 nan 8.300 nan 0.000 0.564 161 Q N 1.115 120.844 119.800 -0.119 0.000 1.956 161 Q HA -0.244 4.097 4.340 0.002 0.000 0.208 161 Q C 2.477 178.310 176.000 -0.278 0.000 0.998 161 Q CA 3.150 58.857 55.803 -0.160 0.000 0.855 161 Q CB -0.719 27.961 28.738 -0.096 0.000 0.928 161 Q HN 0.450 nan 8.270 nan 0.000 0.418 162 S N -0.801 114.751 115.700 -0.246 0.000 2.380 162 S HA -0.230 4.242 4.470 0.002 0.000 0.229 162 S C 2.148 176.527 174.600 -0.370 0.000 1.043 162 S CA 1.744 59.799 58.200 -0.241 0.000 1.038 162 S CB -0.903 62.192 63.200 -0.174 0.000 0.872 162 S HN 0.385 nan 8.310 nan 0.000 0.456 163 S N 1.407 116.739 115.700 -0.613 0.000 2.399 163 S HA 0.049 4.521 4.470 0.002 0.000 0.231 163 S C 1.764 175.833 174.600 -0.885 0.000 1.022 163 S CA 1.450 59.151 58.200 -0.831 0.000 0.983 163 S CB -0.433 61.955 63.200 -1.353 0.000 0.803 163 S HN 0.529 nan 8.310 nan 0.000 0.480 164 M N 1.719 120.805 119.600 -0.856 0.000 2.288 164 M HA 0.038 4.519 4.480 0.002 0.000 0.266 164 M C 1.879 177.993 176.300 -0.311 0.000 1.072 164 M CA 1.284 56.282 55.300 -0.502 0.000 1.132 164 M CB -1.040 31.388 32.600 -0.286 0.000 1.386 164 M HN 0.115 nan 8.290 nan 0.000 0.432 165 T N 0.749 115.142 114.554 -0.269 0.000 2.643 165 T HA -0.140 4.211 4.350 0.002 0.000 0.264 165 T C 1.709 176.323 174.700 -0.143 0.000 1.045 165 T CA 1.782 63.788 62.100 -0.157 0.000 1.155 165 T CB -0.183 68.608 68.868 -0.129 0.000 0.863 165 T HN 0.422 nan 8.240 nan 0.000 0.420 166 K N 1.124 121.414 120.400 -0.184 0.000 2.152 166 K HA -0.030 4.291 4.320 0.002 0.000 0.206 166 K C 2.317 178.838 176.600 -0.132 0.000 1.048 166 K CA 1.347 57.556 56.287 -0.130 0.000 0.933 166 K CB -0.463 31.961 32.500 -0.127 0.000 0.721 166 K HN 0.568 nan 8.250 nan 0.000 0.447 167 I N -2.011 118.376 120.570 -0.305 0.000 2.761 167 I HA -0.101 4.071 4.170 0.002 0.000 0.261 167 I C 1.708 177.811 176.117 -0.023 0.000 1.198 167 I CA 0.948 62.028 61.300 -0.367 0.000 1.482 167 I CB -0.159 37.273 38.000 -0.947 0.000 1.100 167 I HN -0.013 nan 8.210 nan 0.000 0.445 168 L N 0.808 122.014 121.223 -0.029 0.000 2.221 168 L HA 0.055 4.397 4.340 0.002 0.000 0.202 168 L C 2.544 179.484 176.870 0.115 0.000 1.074 168 L CA 0.631 55.520 54.840 0.081 0.000 0.795 168 L CB -0.532 41.544 42.059 0.029 0.000 0.960 168 L HN 0.163 nan 8.230 nan 0.000 0.458 169 E N 0.941 121.174 120.200 0.054 0.000 2.119 169 E HA -0.287 4.064 4.350 0.002 0.000 0.221 169 E C -0.693 175.924 176.600 0.028 0.000 1.062 169 E CA 2.181 58.602 56.400 0.036 0.000 0.894 169 E CB -1.633 28.076 29.700 0.015 0.000 0.785 169 E HN 0.422 nan 8.360 nan 0.000 0.472 170 P HA -0.229 nan 4.420 nan 0.000 0.218 170 P C 1.404 178.660 177.300 -0.073 0.000 1.152 170 P CA 1.522 64.594 63.100 -0.046 0.000 0.857 170 P CB -0.215 31.436 31.700 -0.082 0.000 0.787 171 F N 0.645 120.474 119.950 -0.201 0.000 2.293 171 F HA 0.055 4.584 4.527 0.003 0.000 0.297 171 F C 2.552 178.311 175.800 -0.068 0.000 1.089 171 F CA 0.796 58.706 58.000 -0.151 0.000 1.377 171 F CB -0.387 38.550 39.000 -0.104 0.000 1.051 171 F HN -0.310 nan 8.300 nan 0.000 0.511 172 R N 0.275 120.779 120.500 0.008 0.000 2.070 172 R HA -0.157 4.184 4.340 0.002 0.000 0.233 172 R C 2.046 178.269 176.300 -0.128 0.000 1.137 172 R CA 1.811 57.881 56.100 -0.050 0.000 0.945 172 R CB -0.298 30.020 30.300 0.030 0.000 0.845 172 R HN 0.082 nan 8.270 nan 0.000 0.430 173 K N 0.686 121.028 120.400 -0.097 0.000 2.097 173 K HA -0.105 4.216 4.320 0.002 0.000 0.205 173 K C 2.061 178.581 176.600 -0.132 0.000 1.050 173 K CA 1.323 57.554 56.287 -0.093 0.000 0.938 173 K CB -0.059 32.405 32.500 -0.060 0.000 0.718 173 K HN 0.231 nan 8.250 nan 0.000 0.442 174 Q N 0.123 119.813 119.800 -0.183 0.000 2.224 174 Q HA -0.035 4.306 4.340 0.002 0.000 0.203 174 Q C -0.326 175.517 176.000 -0.263 0.000 0.970 174 Q CA 0.986 56.669 55.803 -0.201 0.000 0.865 174 Q CB -0.004 28.606 28.738 -0.214 0.000 0.922 174 Q HN 0.329 nan 8.270 nan 0.000 0.445 175 N N -0.064 118.409 118.700 -0.379 0.000 2.790 175 N HA 0.155 4.896 4.740 0.002 0.000 0.256 175 N C -2.465 172.903 175.510 -0.237 0.000 1.409 175 N CA -1.051 51.780 53.050 -0.365 0.000 0.799 175 N CB 1.490 39.584 38.487 -0.654 0.000 1.170 175 N HN -0.080 nan 8.380 nan 0.000 0.507 176 P HA -0.044 nan 4.420 nan 0.000 0.233 176 P C 0.222 177.485 177.300 -0.063 0.000 1.167 176 P CA 0.794 63.841 63.100 -0.088 0.000 0.770 176 P CB 0.341 31.999 31.700 -0.070 0.000 0.837 177 D N -0.152 120.208 120.400 -0.066 0.000 2.434 177 D HA 0.133 4.774 4.640 0.002 0.000 0.232 177 D C -0.264 176.026 176.300 -0.017 0.000 1.166 177 D CA -0.013 53.964 54.000 -0.039 0.000 0.830 177 D CB -0.445 40.334 40.800 -0.035 0.000 0.960 177 D HN 0.124 nan 8.370 nan 0.000 0.497 178 I N 0.654 121.216 120.570 -0.013 0.000 2.548 178 I HA 0.183 4.355 4.170 0.002 0.000 0.287 178 I C -0.473 175.685 176.117 0.069 0.000 1.103 178 I CA -1.056 60.273 61.300 0.048 0.000 1.049 178 I CB 2.433 40.478 38.000 0.075 0.000 1.232 178 I HN -0.360 nan 8.210 nan 0.000 0.429 179 V N 6.339 126.300 119.914 0.078 0.000 2.546 179 V HA 0.362 4.484 4.120 0.002 0.000 0.284 179 V C 0.171 176.354 176.094 0.149 0.000 1.050 179 V CA -0.427 61.922 62.300 0.082 0.000 0.981 179 V CB 1.697 33.538 31.823 0.030 0.000 0.990 179 V HN 0.400 nan 8.190 nan 0.000 0.474 180 I N 5.290 125.954 120.570 0.157 0.000 2.405 180 I HA 0.340 4.511 4.170 0.002 0.000 0.280 180 I C -0.711 175.546 176.117 0.233 0.000 1.027 180 I CA -0.314 61.097 61.300 0.186 0.000 1.161 180 I CB 0.703 38.798 38.000 0.158 0.000 1.300 180 I HN 0.718 nan 8.210 nan 0.000 0.463 181 Y N 6.115 126.505 120.300 0.151 0.000 2.377 181 Y HA 0.474 5.026 4.550 0.002 0.000 0.339 181 Y C -0.097 175.976 175.900 0.288 0.000 1.011 181 Y CA -0.539 57.669 58.100 0.180 0.000 1.093 181 Y CB 1.673 40.224 38.460 0.153 0.000 1.201 181 Y HN 0.596 nan 8.280 nan 0.000 0.455 182 Q N 4.842 124.388 119.800 -0.422 0.000 2.257 182 Q HA 0.394 4.736 4.340 0.002 0.000 0.262 182 Q C -2.238 173.463 176.000 -0.498 0.000 0.997 182 Q CA -0.971 54.655 55.803 -0.295 0.000 0.873 182 Q CB 2.031 30.712 28.738 -0.096 0.000 1.312 182 Q HN 0.835 nan 8.270 nan 0.000 0.450 183 Y N 4.773 124.965 120.300 -0.180 0.000 2.299 183 Y HA 0.205 4.756 4.550 0.002 0.000 0.318 183 Y C -0.383 175.615 175.900 0.163 0.000 1.205 183 Y CA -0.702 57.382 58.100 -0.027 0.000 1.106 183 Y CB 0.836 39.338 38.460 0.070 0.000 1.246 183 Y HN 0.874 nan 8.280 nan 0.000 0.415 184 M N 1.429 120.783 119.600 -0.410 0.000 7.319 184 M HA -0.360 4.122 4.480 0.002 0.000 0.104 184 M C 0.358 176.715 176.300 0.095 0.000 0.480 184 M CA 2.073 57.275 55.300 -0.164 0.000 1.311 184 M CB -1.245 31.332 32.600 -0.039 0.000 0.421 184 M HN 0.815 nan 8.290 nan 0.000 0.263 185 D N 1.329 121.834 120.400 0.175 0.000 2.371 185 D HA 0.120 4.762 4.640 0.002 0.000 0.234 185 D C -0.014 176.382 176.300 0.160 0.000 1.049 185 D CA 0.663 54.801 54.000 0.230 0.000 0.907 185 D CB -0.270 40.645 40.800 0.193 0.000 0.891 185 D HN 0.302 nan 8.370 nan 0.000 0.531 186 D N 0.207 120.713 120.400 0.175 0.000 2.299 186 D HA 0.433 5.075 4.640 0.002 0.000 0.243 186 D C -0.420 175.876 176.300 -0.007 0.000 0.982 186 D CA -0.577 53.463 54.000 0.067 0.000 0.924 186 D CB 2.339 43.207 40.800 0.113 0.000 1.238 186 D HN -0.146 nan 8.370 nan 0.000 0.484 187 L N 1.748 122.870 121.223 -0.169 0.000 2.406 187 L HA 0.297 4.638 4.340 0.002 0.000 0.272 187 L C -1.567 175.184 176.870 -0.198 0.000 0.980 187 L CA -0.578 54.209 54.840 -0.088 0.000 0.831 187 L CB 1.286 43.312 42.059 -0.056 0.000 1.253 187 L HN 0.247 nan 8.230 nan 0.000 0.406 188 Y N 3.765 124.128 120.300 0.105 0.000 2.331 188 Y HA 0.595 5.146 4.550 0.002 0.000 0.338 188 Y C -0.043 175.940 175.900 0.138 0.000 0.976 188 Y CA -0.853 57.331 58.100 0.140 0.000 1.137 188 Y CB 1.593 40.172 38.460 0.198 0.000 1.172 188 Y HN 0.184 nan 8.280 nan 0.000 0.478 189 V N 3.368 123.415 119.914 0.221 0.000 2.357 189 V HA 0.763 4.885 4.120 0.002 0.000 0.284 189 V C 0.217 176.457 176.094 0.244 0.000 1.018 189 V CA -0.690 61.737 62.300 0.211 0.000 0.841 189 V CB 1.413 33.328 31.823 0.154 0.000 0.991 189 V HN 0.921 nan 8.190 nan 0.000 0.437 190 G N 3.093 112.008 108.800 0.193 0.000 2.609 190 G HA2 0.716 4.678 3.960 0.002 0.000 0.308 190 G HA3 0.716 4.678 3.960 0.002 0.000 0.308 190 G C -0.565 174.390 174.900 0.090 0.000 1.369 190 G CA -0.228 44.937 45.100 0.108 0.000 0.958 190 G HN 0.872 nan 8.290 nan 0.000 0.499 191 S N 0.282 116.015 115.700 0.056 0.000 2.651 191 S HA 0.547 5.019 4.470 0.002 0.000 0.279 191 S C -0.536 174.038 174.600 -0.044 0.000 1.148 191 S CA -0.865 57.372 58.200 0.062 0.000 0.837 191 S CB 2.447 65.778 63.200 0.218 0.000 1.138 191 S HN 0.389 nan 8.310 nan 0.000 0.478 192 D N 0.528 120.920 120.400 -0.014 0.000 2.395 192 D HA 0.246 4.887 4.640 0.002 0.000 0.213 192 D C 0.350 176.650 176.300 -0.000 0.000 1.110 192 D CA 0.027 54.008 54.000 -0.032 0.000 0.835 192 D CB 0.187 40.971 40.800 -0.028 0.000 0.965 192 D HN 0.403 nan 8.370 nan 0.000 0.505 193 L N 1.694 122.943 121.223 0.044 0.000 2.483 193 L HA 0.006 4.347 4.340 0.002 0.000 0.277 193 L C 1.185 178.096 176.870 0.068 0.000 1.248 193 L CA -0.177 54.706 54.840 0.071 0.000 0.825 193 L CB 0.067 42.200 42.059 0.125 0.000 1.096 193 L HN 0.020 nan 8.230 nan 0.000 0.512 194 E N 0.535 120.776 120.200 0.068 0.000 2.410 194 E HA -0.037 4.314 4.350 0.002 0.000 0.255 194 E C 0.852 177.514 176.600 0.104 0.000 1.194 194 E CA -0.332 56.108 56.400 0.066 0.000 0.955 194 E CB 0.432 30.162 29.700 0.050 0.000 0.988 194 E HN 0.435 nan 8.360 nan 0.000 0.461 195 I N 1.569 122.198 120.570 0.100 0.000 2.229 195 I HA -0.215 3.957 4.170 0.002 0.000 0.250 195 I C 1.683 177.884 176.117 0.140 0.000 1.096 195 I CA 2.657 64.036 61.300 0.131 0.000 1.358 195 I CB -0.775 37.291 38.000 0.110 0.000 1.047 195 I HN 0.759 nan 8.210 nan 0.000 0.422 196 G N -1.385 107.474 108.800 0.099 0.000 2.408 196 G HA2 -0.161 3.800 3.960 0.002 0.000 0.213 196 G HA3 -0.161 3.800 3.960 0.002 0.000 0.213 196 G C 1.484 176.433 174.900 0.082 0.000 1.177 196 G CA 0.371 45.519 45.100 0.080 0.000 0.802 196 G HN 0.492 nan 8.290 nan 0.000 0.533 197 Q N -0.616 119.234 119.800 0.084 0.000 2.368 197 Q HA -0.137 4.204 4.340 0.002 0.000 0.210 197 Q C 2.076 178.141 176.000 0.109 0.000 0.982 197 Q CA 1.302 57.151 55.803 0.078 0.000 0.884 197 Q CB -0.100 28.678 28.738 0.066 0.000 0.933 197 Q HN 0.743 nan 8.270 nan 0.000 0.460 198 H N 0.408 119.506 119.070 0.047 0.000 2.355 198 H HA 0.083 4.641 4.556 0.002 0.000 0.303 198 H C 1.817 177.183 175.328 0.063 0.000 1.061 198 H CA 1.233 57.313 56.048 0.054 0.000 1.368 198 H CB 0.317 30.106 29.762 0.045 0.000 1.412 198 H HN -0.010 nan 8.280 nan 0.000 0.523 199 R N -0.309 120.153 120.500 -0.064 0.000 2.081 199 R HA -0.092 4.250 4.340 0.002 0.000 0.235 199 R C 2.324 178.576 176.300 -0.080 0.000 1.131 199 R CA 1.917 57.952 56.100 -0.107 0.000 0.960 199 R CB -0.531 29.779 30.300 0.018 0.000 0.856 199 R HN 0.541 nan 8.270 nan 0.000 0.436 200 T N -0.080 114.462 114.554 -0.020 0.000 2.849 200 T HA -0.087 4.264 4.350 0.002 0.000 0.270 200 T C 1.697 176.405 174.700 0.014 0.000 1.066 200 T CA 0.881 62.983 62.100 0.004 0.000 1.130 200 T CB -0.033 68.849 68.868 0.024 0.000 0.864 200 T HN 0.014 nan 8.240 nan 0.000 0.481 201 K N 0.638 121.039 120.400 0.002 0.000 2.116 201 K HA 0.159 4.480 4.320 0.002 0.000 0.203 201 K C 2.276 178.918 176.600 0.069 0.000 1.052 201 K CA 0.422 56.769 56.287 0.100 0.000 0.952 201 K CB -0.378 32.193 32.500 0.117 0.000 0.729 201 K HN 0.346 nan 8.250 nan 0.000 0.446 202 I N 1.730 122.238 120.570 -0.104 0.000 2.163 202 I HA -0.233 3.939 4.170 0.002 0.000 0.243 202 I C 2.210 178.252 176.117 -0.124 0.000 1.085 202 I CA 1.280 62.490 61.300 -0.150 0.000 1.347 202 I CB -0.915 36.984 38.000 -0.168 0.000 1.044 202 I HN 0.192 nan 8.210 nan 0.000 0.408 203 E N 0.648 120.808 120.200 -0.067 0.000 2.097 203 E HA -0.280 4.071 4.350 0.002 0.000 0.196 203 E C 2.071 178.655 176.600 -0.026 0.000 1.000 203 E CA 1.467 57.845 56.400 -0.037 0.000 0.804 203 E CB -0.172 29.522 29.700 -0.010 0.000 0.740 203 E HN 0.578 nan 8.360 nan 0.000 0.454 204 E N 0.117 120.325 120.200 0.014 0.000 2.110 204 E HA -0.154 4.197 4.350 0.002 0.000 0.193 204 E C 2.139 178.706 176.600 -0.054 0.000 0.988 204 E CA 0.577 57.023 56.400 0.077 0.000 0.804 204 E CB -0.051 29.791 29.700 0.237 0.000 0.745 204 E HN 0.142 nan 8.360 nan 0.000 0.458 205 L N 1.285 122.258 121.223 -0.415 0.000 2.072 205 L HA -0.087 4.254 4.340 0.002 0.000 0.205 205 L C 2.510 179.183 176.870 -0.327 0.000 1.079 205 L CA 1.593 55.899 54.840 -0.890 0.000 0.752 205 L CB -0.777 40.391 42.059 -1.485 0.000 0.906 205 L HN 0.194 nan 8.230 nan 0.000 0.436 206 R N -0.114 120.260 120.500 -0.209 0.000 2.070 206 R HA -0.240 4.102 4.340 0.002 0.000 0.233 206 R C 2.298 178.575 176.300 -0.038 0.000 1.137 206 R CA 1.956 57.991 56.100 -0.107 0.000 0.945 206 R CB -0.388 29.866 30.300 -0.076 0.000 0.845 206 R HN 0.482 nan 8.270 nan 0.000 0.430 207 Q N -0.531 119.264 119.800 -0.008 0.000 2.096 207 Q HA -0.300 4.041 4.340 0.002 0.000 0.208 207 Q C 2.074 178.131 176.000 0.094 0.000 0.993 207 Q CA 2.343 58.171 55.803 0.042 0.000 0.862 207 Q CB -0.264 28.506 28.738 0.053 0.000 0.915 207 Q HN 0.516 nan 8.270 nan 0.000 0.416 208 H N -0.426 118.649 119.070 0.008 0.000 2.353 208 H HA -0.141 4.417 4.556 0.002 0.000 0.300 208 H C 1.676 177.081 175.328 0.129 0.000 1.090 208 H CA 1.718 57.809 56.048 0.071 0.000 1.327 208 H CB -0.240 29.542 29.762 0.034 0.000 1.383 208 H HN 0.289 nan 8.280 nan 0.000 0.508 209 L N -0.289 120.885 121.223 -0.081 0.000 2.156 209 L HA -0.028 4.313 4.340 0.002 0.000 0.208 209 L C 2.226 179.125 176.870 0.048 0.000 1.095 209 L CA 1.016 55.782 54.840 -0.122 0.000 0.770 209 L CB -0.842 41.142 42.059 -0.126 0.000 0.914 209 L HN 0.392 nan 8.230 nan 0.000 0.439 210 L N 0.618 121.871 121.223 0.049 0.000 2.042 210 L HA -0.193 4.148 4.340 0.002 0.000 0.210 210 L C 2.344 179.267 176.870 0.088 0.000 1.076 210 L CA 1.746 56.623 54.840 0.062 0.000 0.749 210 L CB -0.621 41.461 42.059 0.038 0.000 0.893 210 L HN 0.466 nan 8.230 nan 0.000 0.432 211 R N -2.665 117.894 120.500 0.099 0.000 2.858 211 R HA -0.059 4.283 4.340 0.002 0.000 0.228 211 R C 0.168 176.354 176.300 -0.191 0.000 1.471 211 R CA 0.582 56.667 56.100 -0.025 0.000 1.342 211 R CB -0.624 29.637 30.300 -0.064 0.000 1.152 211 R HN 0.448 nan 8.270 nan 0.000 0.521 212 W N -1.163 120.091 121.300 -0.077 0.000 4.565 212 W HA 0.393 5.054 4.660 0.002 0.000 0.169 212 W C 0.893 177.380 176.519 -0.052 0.000 3.393 212 W CA 0.455 57.757 57.345 -0.071 0.000 1.387 212 W CB 0.134 29.537 29.460 -0.095 0.000 1.999 212 W HN 0.069 nan 8.180 nan 0.000 0.487 213 G N 0.311 109.245 108.800 0.223 0.000 5.473 213 G HA2 0.413 4.375 3.960 0.002 0.000 0.206 213 G HA3 0.413 4.375 3.960 0.002 0.000 0.206 213 G C -1.697 173.242 174.900 0.066 0.000 0.904 213 G CA -0.462 44.710 45.100 0.120 0.000 0.697 213 G HN -0.044 nan 8.290 nan 0.000 0.279 214 L N 0.773 122.025 121.223 0.048 0.000 2.401 214 L HA 0.893 5.234 4.340 0.002 0.000 0.266 214 L C 0.148 177.022 176.870 0.005 0.000 0.991 214 L CA -0.497 54.342 54.840 -0.002 0.000 0.818 214 L CB 2.107 44.132 42.059 -0.057 0.000 1.321 214 L HN 0.061 nan 8.230 nan 0.000 0.413 233 E N 7.004 127.427 120.200 0.371 0.000 2.255 233 E HA 0.577 4.928 4.350 0.002 0.000 0.245 233 E C -1.675 175.096 176.600 0.286 0.000 0.909 233 E CA -0.722 55.840 56.400 0.270 0.000 0.747 233 E CB 0.559 30.363 29.700 0.173 0.000 1.215 233 E HN 0.530 nan 8.360 nan 0.000 0.424 234 L N 1.235 122.622 121.223 0.274 0.000 2.331 234 L HA 0.689 5.030 4.340 0.002 0.000 0.268 234 L C -0.765 176.065 176.870 -0.067 0.000 1.015 234 L CA -0.908 54.148 54.840 0.359 0.000 0.807 234 L CB 1.158 43.556 42.059 0.566 0.000 1.293 234 L HN 0.327 nan 8.230 nan 0.000 0.451 235 H N -1.516 117.656 119.070 0.169 0.000 2.761 235 H HA 0.353 4.910 4.556 0.002 0.000 0.263 235 H C -2.316 172.741 175.328 -0.452 0.000 1.292 235 H CA -1.801 54.200 56.048 -0.078 0.000 1.540 235 H CB 0.891 30.646 29.762 -0.011 0.000 1.569 235 H HN 0.427 nan 8.280 nan 0.000 0.510 236 P HA -0.239 nan 4.420 nan 0.000 0.217 236 P C 1.306 178.004 177.300 -1.003 0.000 1.158 236 P CA 1.773 63.843 63.100 -1.718 0.000 0.887 236 P CB 0.330 31.361 31.700 -1.114 0.000 0.792 237 D N -1.385 118.734 120.400 -0.470 0.000 2.392 237 D HA -0.148 4.494 4.640 0.002 0.000 0.228 237 D C 1.240 177.474 176.300 -0.111 0.000 1.003 237 D CA 1.007 54.870 54.000 -0.230 0.000 0.917 237 D CB -0.528 40.187 40.800 -0.142 0.000 0.890 237 D HN 0.130 nan 8.370 nan 0.000 0.532 238 K N -0.354 119.987 120.400 -0.099 0.000 2.284 238 K HA 0.033 4.355 4.320 0.002 0.000 0.198 238 K C 0.320 177.060 176.600 0.233 0.000 1.048 238 K CA -0.128 56.203 56.287 0.074 0.000 0.987 238 K CB -0.142 32.430 32.500 0.119 0.000 0.800 238 K HN 0.206 nan 8.250 nan 0.000 0.486 239 W N 3.637 124.976 121.300 0.065 0.000 2.397 239 W HA 0.078 4.740 4.660 0.003 0.000 0.327 239 W C 0.408 176.962 176.519 0.059 0.000 1.421 239 W CA -0.306 57.083 57.345 0.073 0.000 1.288 239 W CB -0.873 28.628 29.460 0.068 0.000 1.312 239 W HN -0.083 nan 8.180 nan 0.000 0.559 240 T N -0.707 114.013 114.554 0.277 0.000 2.881 240 T HA 0.442 4.794 4.350 0.002 0.000 0.291 240 T C -0.736 174.057 174.700 0.154 0.000 0.990 240 T CA -0.959 61.250 62.100 0.181 0.000 0.976 240 T CB 1.373 70.320 68.868 0.130 0.000 0.970 240 T HN 0.044 nan 8.240 nan 0.000 0.438 241 V N 4.819 124.822 119.914 0.148 0.000 2.390 241 V HA 0.105 4.226 4.120 0.002 0.000 0.260 241 V C 0.594 176.754 176.094 0.110 0.000 1.043 241 V CA -0.191 62.186 62.300 0.128 0.000 1.047 241 V CB -0.286 31.624 31.823 0.145 0.000 1.066 241 V HN 0.801 nan 8.190 nan 0.000 0.481 242 Q N 7.267 127.121 119.800 0.090 0.000 2.373 242 Q HA 0.329 4.671 4.340 0.002 0.000 0.255 242 Q C -1.870 174.181 176.000 0.084 0.000 0.980 242 Q CA -1.356 54.491 55.803 0.074 0.000 0.882 242 Q CB 0.964 29.733 28.738 0.052 0.000 1.249 242 Q HN 0.484 nan 8.270 nan 0.000 0.438 243 P HA 0.327 nan 4.420 nan 0.000 0.302 243 P C -0.424 176.888 177.300 0.020 0.000 1.307 243 P CA -0.539 62.605 63.100 0.072 0.000 0.754 243 P CB 1.023 32.752 31.700 0.048 0.000 1.298 244 I N 0.425 120.989 120.570 -0.011 0.000 2.392 244 I HA 0.199 4.370 4.170 0.002 0.000 0.295 244 I C 0.185 176.225 176.117 -0.128 0.000 0.985 244 I CA -0.722 60.481 61.300 -0.162 0.000 1.221 244 I CB 1.322 39.130 38.000 -0.321 0.000 1.366 244 I HN 0.122 nan 8.210 nan 0.000 0.467 245 V N 5.755 125.580 119.914 -0.148 0.000 2.407 245 V HA 0.536 4.658 4.120 0.002 0.000 0.291 245 V C -0.221 175.824 176.094 -0.081 0.000 1.018 245 V CA -0.833 61.417 62.300 -0.083 0.000 0.842 245 V CB 1.165 32.956 31.823 -0.055 0.000 0.996 245 V HN 0.465 nan 8.190 nan 0.000 0.426 246 L N 6.829 128.037 121.223 -0.025 0.000 2.417 246 L HA 0.453 4.795 4.340 0.002 0.000 0.268 246 L C -1.482 175.424 176.870 0.061 0.000 1.158 246 L CA -1.476 53.385 54.840 0.035 0.000 0.819 246 L CB 0.805 42.923 42.059 0.098 0.000 1.112 246 L HN 0.488 nan 8.230 nan 0.000 0.458 247 P HA 0.059 nan 4.420 nan 0.000 0.271 247 P C -1.000 176.337 177.300 0.062 0.000 1.233 247 P CA -0.235 62.866 63.100 0.002 0.000 0.789 247 P CB 0.668 32.314 31.700 -0.090 0.000 0.951 248 E N 0.586 120.748 120.200 -0.063 0.000 3.666 248 E HA 0.136 4.487 4.350 0.002 0.000 0.230 248 E C -0.233 176.236 176.600 -0.219 0.000 1.235 248 E CA -0.685 55.717 56.400 0.004 0.000 1.096 248 E CB 0.643 30.380 29.700 0.061 0.000 1.287 248 E HN 0.274 nan 8.360 nan 0.000 0.406 249 K N 0.900 120.904 120.400 -0.661 0.000 2.402 249 K HA -0.060 4.262 4.320 0.002 0.000 0.265 249 K C 0.685 177.053 176.600 -0.387 0.000 0.978 249 K CA 0.219 56.093 56.287 -0.688 0.000 0.913 249 K CB 0.749 32.517 32.500 -1.220 0.000 0.954 249 K HN 0.250 nan 8.250 nan 0.000 0.511 250 D N -0.070 120.176 120.400 -0.257 0.000 2.091 250 D HA -0.066 4.575 4.640 0.002 0.000 0.199 250 D C 0.322 176.582 176.300 -0.067 0.000 0.980 250 D CA 1.217 55.148 54.000 -0.115 0.000 0.831 250 D CB 0.333 41.081 40.800 -0.087 0.000 0.987 250 D HN 0.367 nan 8.370 nan 0.000 0.460 251 S N -1.409 114.225 115.700 -0.109 0.000 2.541 251 S HA 0.477 4.948 4.470 0.002 0.000 0.280 251 S C -1.800 172.776 174.600 -0.041 0.000 1.112 251 S CA -0.792 57.420 58.200 0.019 0.000 0.925 251 S CB 0.460 63.678 63.200 0.031 0.000 1.067 251 S HN 0.057 nan 8.310 nan 0.000 0.479 252 W N 2.685 123.984 121.300 -0.002 0.000 2.417 252 W HA 0.493 5.154 4.660 0.003 0.000 0.317 252 W C 0.873 177.392 176.519 -0.001 0.000 1.121 252 W CA -0.465 56.879 57.345 -0.001 0.000 1.208 252 W CB 1.127 30.587 29.460 0.000 0.000 1.253 252 W HN 0.715 nan 8.180 nan 0.000 0.533 253 T N -1.790 112.881 114.554 0.196 0.000 2.912 253 T HA 0.306 4.658 4.350 0.002 0.000 0.280 253 T C 0.858 175.641 174.700 0.138 0.000 0.989 253 T CA -0.812 61.362 62.100 0.123 0.000 0.995 253 T CB 1.216 70.121 68.868 0.063 0.000 1.077 253 T HN 0.204 nan 8.240 nan 0.000 0.531 254 V N 1.543 121.510 119.914 0.088 0.000 2.287 254 V HA -0.217 3.905 4.120 0.002 0.000 0.248 254 V C 2.900 179.043 176.094 0.081 0.000 1.053 254 V CA 2.340 64.684 62.300 0.074 0.000 1.027 254 V CB -1.113 30.738 31.823 0.047 0.000 0.646 254 V HN 1.023 nan 8.190 nan 0.000 0.447 255 N N -0.109 118.633 118.700 0.069 0.000 2.069 255 N HA -0.240 4.501 4.740 0.002 0.000 0.191 255 N C 1.563 177.129 175.510 0.093 0.000 1.031 255 N CA 1.857 54.945 53.050 0.063 0.000 0.852 255 N CB -0.129 38.382 38.487 0.040 0.000 1.018 255 N HN 0.457 nan 8.380 nan 0.000 0.423 256 D N 1.021 121.494 120.400 0.122 0.000 2.116 256 D HA -0.156 4.485 4.640 0.002 0.000 0.193 256 D C 2.066 178.548 176.300 0.304 0.000 0.998 256 D CA 0.966 55.079 54.000 0.189 0.000 0.836 256 D CB -0.352 40.583 40.800 0.225 0.000 0.951 256 D HN 0.426 nan 8.370 nan 0.000 0.449 257 I N 0.656 121.395 120.570 0.281 0.000 2.202 257 I HA -0.262 3.909 4.170 0.002 0.000 0.242 257 I C 2.497 178.680 176.117 0.112 0.000 1.091 257 I CA 0.938 62.343 61.300 0.176 0.000 1.368 257 I CB -0.264 37.777 38.000 0.068 0.000 1.058 257 I HN 0.013 nan 8.210 nan 0.000 0.410 258 Q N 0.783 120.638 119.800 0.091 0.000 2.112 258 Q HA -0.273 4.068 4.340 0.002 0.000 0.206 258 Q C 2.192 178.238 176.000 0.076 0.000 0.987 258 Q CA 1.708 57.551 55.803 0.066 0.000 0.858 258 Q CB -0.166 28.603 28.738 0.053 0.000 0.905 258 Q HN 0.480 nan 8.270 nan 0.000 0.420 259 K N 0.263 120.719 120.400 0.092 0.000 2.062 259 K HA -0.127 4.194 4.320 0.002 0.000 0.205 259 K C 2.041 178.711 176.600 0.117 0.000 1.051 259 K CA 0.806 57.146 56.287 0.089 0.000 0.941 259 K CB -0.165 32.380 32.500 0.075 0.000 0.719 259 K HN 0.057 nan 8.250 nan 0.000 0.440 260 L N 0.883 122.201 121.223 0.158 0.000 2.046 260 L HA -0.162 4.179 4.340 0.002 0.000 0.208 260 L C 1.958 178.909 176.870 0.134 0.000 1.077 260 L CA 1.483 56.431 54.840 0.180 0.000 0.747 260 L CB -0.331 41.879 42.059 0.251 0.000 0.896 260 L HN -0.085 nan 8.230 nan 0.000 0.432 261 V N 0.272 120.241 119.914 0.092 0.000 2.287 261 V HA -0.243 3.878 4.120 0.002 0.000 0.248 261 V C 2.606 178.753 176.094 0.088 0.000 1.053 261 V CA 1.919 64.258 62.300 0.066 0.000 1.027 261 V CB -1.522 30.323 31.823 0.036 0.000 0.646 261 V HN 0.667 nan 8.190 nan 0.000 0.447 262 G N -0.323 108.533 108.800 0.094 0.000 2.459 262 G HA2 -0.272 3.690 3.960 0.002 0.000 0.217 262 G HA3 -0.272 3.690 3.960 0.002 0.000 0.217 262 G C 1.624 176.623 174.900 0.165 0.000 1.183 262 G CA 1.049 46.213 45.100 0.107 0.000 0.776 262 G HN 0.477 nan 8.290 nan 0.000 0.552 263 K N -0.046 120.467 120.400 0.189 0.000 2.044 263 K HA -0.023 4.298 4.320 0.002 0.000 0.210 263 K C 2.559 179.386 176.600 0.379 0.000 1.049 263 K CA 1.117 57.594 56.287 0.316 0.000 0.927 263 K CB -0.386 32.303 32.500 0.313 0.000 0.713 263 K HN 0.267 nan 8.250 nan 0.000 0.443 264 L N 1.058 122.442 121.223 0.269 0.000 2.056 264 L HA -0.205 4.136 4.340 0.002 0.000 0.207 264 L C 2.401 179.313 176.870 0.071 0.000 1.078 264 L CA 1.306 56.261 54.840 0.191 0.000 0.749 264 L CB -0.593 41.544 42.059 0.130 0.000 0.901 264 L HN 0.313 nan 8.230 nan 0.000 0.433 265 N N -0.222 118.523 118.700 0.075 0.000 2.120 265 N HA -0.291 4.451 4.740 0.002 0.000 0.188 265 N C 1.787 177.289 175.510 -0.013 0.000 1.024 265 N CA 1.518 54.578 53.050 0.018 0.000 0.852 265 N CB -0.459 38.050 38.487 0.037 0.000 1.003 265 N HN 0.373 nan 8.380 nan 0.000 0.424 266 W N 1.041 122.265 121.300 -0.126 0.000 2.358 266 W HA 0.036 4.698 4.660 0.003 0.000 0.303 266 W C 2.228 178.534 176.519 -0.355 0.000 1.208 266 W CA 2.134 59.368 57.345 -0.185 0.000 1.274 266 W CB -0.602 28.788 29.460 -0.116 0.000 1.138 266 W HN 0.189 nan 8.180 nan 0.000 0.515 267 A N 0.091 122.731 122.820 -0.300 0.000 2.024 267 A HA -0.216 4.105 4.320 0.002 0.000 0.220 267 A C 1.977 179.188 177.584 -0.623 0.000 1.164 267 A CA 2.092 53.648 52.037 -0.801 0.000 0.643 267 A CB -1.185 17.291 19.000 -0.874 0.000 0.806 267 A HN 0.316 nan 8.150 nan 0.000 0.451 268 S N 0.057 115.504 115.700 -0.422 0.000 2.392 268 S HA -0.319 4.152 4.470 0.002 0.000 0.232 268 S C 1.903 176.208 174.600 -0.492 0.000 1.041 268 S CA 1.808 59.805 58.200 -0.338 0.000 1.026 268 S CB -0.450 62.593 63.200 -0.262 0.000 0.845 268 S HN 0.775 nan 8.310 nan 0.000 0.465 269 Q N 0.004 119.345 119.800 -0.765 0.000 2.248 269 Q HA -0.069 4.272 4.340 0.002 0.000 0.208 269 Q C 1.897 177.335 176.000 -0.936 0.000 0.984 269 Q CA 1.180 56.376 55.803 -1.011 0.000 0.875 269 Q CB -0.300 27.440 28.738 -1.664 0.000 0.910 269 Q HN 0.605 nan 8.270 nan 0.000 0.433 270 I N -1.950 118.132 120.570 -0.812 0.000 2.810 270 I HA -0.059 4.112 4.170 0.002 0.000 0.262 270 I C -0.112 175.549 176.117 -0.760 0.000 1.131 270 I CA 0.301 61.170 61.300 -0.719 0.000 1.453 270 I CB 0.558 38.135 38.000 -0.705 0.000 1.161 270 I HN 0.011 nan 8.210 nan 0.000 0.444 271 Y N 0.878 121.000 120.300 -0.296 0.000 2.686 271 Y HA 0.327 4.878 4.550 0.002 0.000 0.331 271 Y C -2.014 173.762 175.900 -0.207 0.000 0.996 271 Y CA -2.389 55.590 58.100 -0.202 0.000 1.293 271 Y CB 0.423 38.801 38.460 -0.137 0.000 1.092 271 Y HN -0.098 nan 8.280 nan 0.000 0.524 272 P HA -0.112 nan 4.420 nan 0.000 0.226 272 P C 1.464 178.725 177.300 -0.065 0.000 1.146 272 P CA 1.343 64.373 63.100 -0.115 0.000 0.773 272 P CB 0.416 32.041 31.700 -0.124 0.000 0.772 273 G N -0.984 107.803 108.800 -0.022 0.000 2.683 273 G HA2 0.005 3.967 3.960 0.002 0.000 0.213 273 G HA3 0.005 3.967 3.960 0.002 0.000 0.213 273 G C 0.585 175.470 174.900 -0.025 0.000 1.142 273 G CA -0.194 44.893 45.100 -0.022 0.000 0.793 273 G HN 0.221 nan 8.290 nan 0.000 0.534 274 I N 1.319 121.879 120.570 -0.016 0.000 2.683 274 I HA 0.088 4.260 4.170 0.002 0.000 0.286 274 I C 0.005 176.101 176.117 -0.035 0.000 1.175 274 I CA 0.725 62.012 61.300 -0.021 0.000 1.429 274 I CB 0.649 38.645 38.000 -0.007 0.000 1.371 274 I HN -0.019 nan 8.210 nan 0.000 0.569 275 K N 5.324 125.706 120.400 -0.031 0.000 2.371 275 K HA 0.429 4.751 4.320 0.002 0.000 0.251 275 K C -0.024 176.557 176.600 -0.033 0.000 0.934 275 K CA -0.616 55.649 56.287 -0.036 0.000 0.798 275 K CB 2.741 35.219 32.500 -0.037 0.000 1.204 275 K HN 0.484 nan 8.250 nan 0.000 0.427 276 V N -0.450 119.444 119.914 -0.033 0.000 3.159 276 V HA 0.207 4.328 4.120 0.002 0.000 0.333 276 V C 1.561 177.634 176.094 -0.036 0.000 1.424 276 V CA -0.151 62.130 62.300 -0.031 0.000 1.125 276 V CB 0.082 31.895 31.823 -0.016 0.000 1.075 276 V HN 0.771 nan 8.190 nan 0.000 0.482 277 R N 0.539 121.017 120.500 -0.037 0.000 2.088 277 R HA -0.146 4.195 4.340 0.002 0.000 0.232 277 R C 2.342 178.618 176.300 -0.039 0.000 1.136 277 R CA 2.546 58.624 56.100 -0.035 0.000 0.926 277 R CB -0.161 30.119 30.300 -0.034 0.000 0.837 277 R HN 0.562 nan 8.270 nan 0.000 0.429 278 Q N 0.720 120.493 119.800 -0.046 0.000 2.002 278 Q HA -0.180 4.161 4.340 0.002 0.000 0.204 278 Q C 2.399 178.361 176.000 -0.063 0.000 0.988 278 Q CA 1.549 57.320 55.803 -0.052 0.000 0.843 278 Q CB -0.686 28.016 28.738 -0.059 0.000 0.908 278 Q HN 0.431 nan 8.270 nan 0.000 0.420 279 L N -0.033 121.143 121.223 -0.080 0.000 2.021 279 L HA -0.284 4.058 4.340 0.002 0.000 0.215 279 L C 2.654 179.486 176.870 -0.064 0.000 1.074 279 L CA 1.257 56.039 54.840 -0.097 0.000 0.760 279 L CB -0.588 41.403 42.059 -0.113 0.000 0.889 279 L HN 0.302 nan 8.230 nan 0.000 0.433 280 C N -0.308 118.965 119.300 -0.044 0.000 2.422 280 C HA -0.136 4.325 4.460 0.002 0.000 0.286 280 C C 2.617 177.592 174.990 -0.025 0.000 1.412 280 C CA 0.753 59.755 59.018 -0.027 0.000 1.786 280 C CB -0.859 26.868 27.740 -0.021 0.000 1.835 280 C HN 0.382 nan 8.230 nan 0.000 0.533 281 K N 0.071 120.453 120.400 -0.031 0.000 2.365 281 K HA 0.099 4.421 4.320 0.002 0.000 0.197 281 K C 1.256 177.841 176.600 -0.025 0.000 1.042 281 K CA 0.710 56.981 56.287 -0.026 0.000 0.987 281 K CB -0.007 32.475 32.500 -0.029 0.000 0.779 281 K HN 0.466 nan 8.250 nan 0.000 0.484 282 L N 0.626 121.829 121.223 -0.033 0.000 2.599 282 L HA -0.003 4.339 4.340 0.002 0.000 0.230 282 L C 0.557 177.418 176.870 -0.015 0.000 1.141 282 L CA 0.128 54.950 54.840 -0.029 0.000 0.877 282 L CB 0.245 42.275 42.059 -0.048 0.000 1.009 282 L HN 0.057 nan 8.230 nan 0.000 0.447 283 L N 0.006 121.222 121.223 -0.011 0.000 3.066 283 L HA 0.158 4.500 4.340 0.002 0.000 0.265 283 L C 1.482 178.352 176.870 -0.000 0.000 1.232 283 L CA 0.481 55.320 54.840 -0.001 0.000 1.031 283 L CB -0.036 42.024 42.059 0.002 0.000 1.379 283 L HN 0.230 nan 8.230 nan 0.000 0.563 284 R N -1.238 119.260 120.500 -0.003 0.000 2.752 284 R HA 0.520 4.861 4.340 0.002 0.000 0.279 284 R C 0.165 176.465 176.300 -0.000 0.000 1.212 284 R CA 0.064 56.162 56.100 -0.003 0.000 1.169 284 R CB -0.036 30.260 30.300 -0.006 0.000 1.286 284 R HN 0.160 nan 8.270 nan 0.000 0.564 285 G N 0.130 108.932 108.800 0.003 0.000 2.638 285 G HA2 0.232 4.193 3.960 0.002 0.000 0.302 285 G HA3 0.232 4.193 3.960 0.002 0.000 0.302 285 G C -0.137 174.767 174.900 0.007 0.000 1.365 285 G CA -0.719 44.384 45.100 0.005 0.000 0.987 285 G HN 0.168 nan 8.290 nan 0.000 0.495 286 T N -0.937 113.621 114.554 0.007 0.000 3.467 286 T HA 0.271 4.622 4.350 0.002 0.000 0.232 286 T C 0.581 175.286 174.700 0.009 0.000 0.876 286 T CA -0.430 61.675 62.100 0.008 0.000 0.939 286 T CB -0.724 68.148 68.868 0.006 0.000 1.165 286 T HN 0.536 nan 8.240 nan 0.000 0.615 287 K N 0.694 121.100 120.400 0.011 0.000 2.117 287 K HA 0.709 5.030 4.320 0.002 0.000 0.240 287 K C 0.507 177.115 176.600 0.014 0.000 1.031 287 K CA -1.016 55.279 56.287 0.013 0.000 0.909 287 K CB 0.457 32.965 32.500 0.015 0.000 1.097 287 K HN 0.210 nan 8.250 nan 0.000 0.492 288 A N 0.818 123.646 122.820 0.015 0.000 2.466 288 A HA 0.009 4.330 4.320 0.002 0.000 0.238 288 A C 0.958 178.553 177.584 0.019 0.000 1.074 288 A CA -0.360 51.685 52.037 0.015 0.000 0.774 288 A CB -0.054 18.954 19.000 0.013 0.000 1.015 288 A HN 0.690 nan 8.150 nan 0.000 0.498 289 L N 1.739 122.973 121.223 0.018 0.000 2.141 289 L HA -0.097 4.245 4.340 0.002 0.000 0.209 289 L C 2.701 179.586 176.870 0.025 0.000 1.094 289 L CA 2.699 57.552 54.840 0.023 0.000 0.763 289 L CB -0.462 41.608 42.059 0.018 0.000 0.908 289 L HN 0.944 nan 8.230 nan 0.000 0.437 290 T N -3.736 110.830 114.554 0.019 0.000 3.100 290 T HA -0.003 4.348 4.350 0.002 0.000 0.253 290 T C 0.814 175.528 174.700 0.023 0.000 1.118 290 T CA -0.206 61.904 62.100 0.018 0.000 1.058 290 T CB -0.399 68.475 68.868 0.010 0.000 0.953 290 T HN 0.263 nan 8.240 nan 0.000 0.515 291 E N 1.903 122.119 120.200 0.026 0.000 2.480 291 E HA 0.210 4.562 4.350 0.002 0.000 0.258 291 E C -0.475 176.150 176.600 0.043 0.000 0.984 291 E CA -0.291 56.126 56.400 0.029 0.000 0.930 291 E CB 0.466 30.181 29.700 0.025 0.000 0.936 291 E HN 0.123 nan 8.360 nan 0.000 0.466 292 V N 6.165 126.105 119.914 0.044 0.000 2.614 292 V HA 0.158 4.280 4.120 0.002 0.000 0.291 292 V C 0.192 176.324 176.094 0.064 0.000 1.049 292 V CA -0.335 62.003 62.300 0.064 0.000 1.038 292 V CB 0.827 32.684 31.823 0.056 0.000 0.980 292 V HN 0.626 nan 8.190 nan 0.000 0.481 293 I N 6.423 127.044 120.570 0.086 0.000 2.465 293 I HA 0.448 4.619 4.170 0.002 0.000 0.291 293 I C -2.253 173.899 176.117 0.059 0.000 1.014 293 I CA -2.681 58.655 61.300 0.059 0.000 1.093 293 I CB 1.877 39.904 38.000 0.045 0.000 1.267 293 I HN 0.453 nan 8.210 nan 0.000 0.431 294 P HA 0.304 nan 4.420 nan 0.000 0.281 294 P C -0.806 176.484 177.300 -0.017 0.000 1.252 294 P CA -0.404 62.709 63.100 0.022 0.000 0.778 294 P CB 1.113 32.822 31.700 0.015 0.000 0.895 295 L N 3.570 124.771 121.223 -0.036 0.000 2.325 295 L HA 0.176 4.517 4.340 0.002 0.000 0.284 295 L C 1.595 178.425 176.870 -0.067 0.000 1.089 295 L CA -0.390 54.389 54.840 -0.101 0.000 0.836 295 L CB 0.235 42.191 42.059 -0.172 0.000 1.184 295 L HN 0.473 nan 8.230 nan 0.000 0.444 296 T N -1.199 113.314 114.554 -0.067 0.000 2.855 296 T HA 0.034 4.385 4.350 0.002 0.000 0.314 296 T C 1.143 175.812 174.700 -0.051 0.000 1.077 296 T CA -0.710 61.361 62.100 -0.048 0.000 1.095 296 T CB 1.196 70.037 68.868 -0.046 0.000 0.987 296 T HN 0.515 nan 8.240 nan 0.000 0.546 297 E N 1.526 121.705 120.200 -0.036 0.000 2.049 297 E HA -0.185 4.167 4.350 0.002 0.000 0.198 297 E C 2.307 178.882 176.600 -0.041 0.000 1.007 297 E CA 1.790 58.170 56.400 -0.033 0.000 0.809 297 E CB -0.270 29.416 29.700 -0.022 0.000 0.749 297 E HN 0.903 nan 8.360 nan 0.000 0.450 298 E N 1.127 121.304 120.200 -0.039 0.000 2.097 298 E HA -0.195 4.156 4.350 0.002 0.000 0.196 298 E C 2.052 178.618 176.600 -0.057 0.000 1.000 298 E CA 1.333 57.708 56.400 -0.042 0.000 0.804 298 E CB -0.599 29.079 29.700 -0.037 0.000 0.740 298 E HN 0.206 nan 8.360 nan 0.000 0.454 299 A N 1.621 124.398 122.820 -0.073 0.000 1.972 299 A HA -0.203 4.119 4.320 0.002 0.000 0.219 299 A C 2.068 179.578 177.584 -0.123 0.000 1.169 299 A CA 1.546 53.521 52.037 -0.103 0.000 0.635 299 A CB -0.412 18.513 19.000 -0.125 0.000 0.810 299 A HN 0.301 nan 8.150 nan 0.000 0.446 300 E N -0.858 119.279 120.200 -0.104 0.000 2.158 300 E HA -0.103 4.248 4.350 0.002 0.000 0.191 300 E C 1.929 178.490 176.600 -0.065 0.000 0.982 300 E CA 0.886 57.228 56.400 -0.096 0.000 0.823 300 E CB -0.204 29.457 29.700 -0.066 0.000 0.766 300 E HN 0.548 nan 8.360 nan 0.000 0.468 301 L N 1.868 123.059 121.223 -0.052 0.000 2.017 301 L HA -0.208 4.134 4.340 0.002 0.000 0.208 301 L C 2.321 179.165 176.870 -0.043 0.000 1.073 301 L CA 1.998 56.815 54.840 -0.038 0.000 0.745 301 L CB -0.397 41.642 42.059 -0.032 0.000 0.894 301 L HN 0.060 nan 8.230 nan 0.000 0.432 302 E N -0.379 119.789 120.200 -0.053 0.000 2.049 302 E HA -0.301 4.050 4.350 0.002 0.000 0.198 302 E C 2.320 178.887 176.600 -0.054 0.000 1.007 302 E CA 2.121 58.489 56.400 -0.054 0.000 0.809 302 E CB -0.421 29.241 29.700 -0.063 0.000 0.749 302 E HN 0.612 nan 8.360 nan 0.000 0.450 303 L N 0.149 121.327 121.223 -0.075 0.000 2.083 303 L HA -0.173 4.168 4.340 0.002 0.000 0.209 303 L C 2.517 179.368 176.870 -0.032 0.000 1.083 303 L CA 1.287 56.087 54.840 -0.067 0.000 0.752 303 L CB -0.349 41.637 42.059 -0.122 0.000 0.899 303 L HN 0.288 nan 8.230 nan 0.000 0.433 304 A N -0.271 122.530 122.820 -0.031 0.000 1.883 304 A HA -0.270 4.051 4.320 0.002 0.000 0.217 304 A C 2.063 179.636 177.584 -0.019 0.000 1.186 304 A CA 1.981 54.009 52.037 -0.016 0.000 0.624 304 A CB -0.580 18.410 19.000 -0.015 0.000 0.822 304 A HN 0.552 nan 8.150 nan 0.000 0.444 305 E N -0.160 120.025 120.200 -0.025 0.000 2.077 305 E HA -0.187 4.165 4.350 0.002 0.000 0.193 305 E C 1.823 178.402 176.600 -0.036 0.000 0.989 305 E CA 1.099 57.482 56.400 -0.028 0.000 0.800 305 E CB -0.286 29.397 29.700 -0.028 0.000 0.746 305 E HN 0.565 nan 8.360 nan 0.000 0.452 306 N N 1.044 119.725 118.700 -0.031 0.000 2.104 306 N HA -0.159 4.583 4.740 0.002 0.000 0.190 306 N C 1.773 177.260 175.510 -0.039 0.000 1.024 306 N CA 1.025 54.057 53.050 -0.029 0.000 0.853 306 N CB -0.256 38.232 38.487 0.001 0.000 1.008 306 N HN 0.186 nan 8.380 nan 0.000 0.424 307 R N 0.835 121.323 120.500 -0.021 0.000 2.081 307 R HA -0.059 4.282 4.340 0.002 0.000 0.235 307 R C 1.905 178.177 176.300 -0.047 0.000 1.131 307 R CA 0.833 56.921 56.100 -0.020 0.000 0.960 307 R CB -0.074 30.226 30.300 0.000 0.000 0.856 307 R HN 0.214 nan 8.270 nan 0.000 0.436 308 E N 1.048 121.222 120.200 -0.044 0.000 2.023 308 E HA -0.169 4.183 4.350 0.002 0.000 0.196 308 E C 2.060 178.606 176.600 -0.091 0.000 1.003 308 E CA 1.168 57.540 56.400 -0.047 0.000 0.809 308 E CB -0.324 29.356 29.700 -0.032 0.000 0.755 308 E HN 0.318 nan 8.360 nan 0.000 0.449 309 I N 0.767 121.264 120.570 -0.122 0.000 2.300 309 I HA -0.272 3.899 4.170 0.002 0.000 0.252 309 I C 1.869 177.727 176.117 -0.431 0.000 1.119 309 I CA 0.909 62.078 61.300 -0.218 0.000 1.384 309 I CB -0.134 37.751 38.000 -0.192 0.000 1.062 309 I HN 0.032 nan 8.210 nan 0.000 0.426 310 L N 0.199 121.223 121.223 -0.331 0.000 2.653 310 L HA 0.019 4.361 4.340 0.002 0.000 0.232 310 L C 1.686 178.463 176.870 -0.155 0.000 1.169 310 L CA 0.206 54.838 54.840 -0.346 0.000 0.951 310 L CB -0.261 41.718 42.059 -0.134 0.000 1.181 310 L HN 0.106 nan 8.230 nan 0.000 0.460 311 K N 0.141 120.474 120.400 -0.112 0.000 2.426 311 K HA 0.140 4.461 4.320 0.002 0.000 0.193 311 K C -0.109 176.497 176.600 0.011 0.000 1.028 311 K CA 0.449 56.717 56.287 -0.031 0.000 1.047 311 K CB 0.457 32.948 32.500 -0.016 0.000 0.821 311 K HN 0.328 nan 8.250 nan 0.000 0.513 312 E N 0.015 120.222 120.200 0.012 0.000 2.390 312 E HA 0.252 4.603 4.350 0.002 0.000 0.277 312 E C -2.815 173.894 176.600 0.180 0.000 0.939 312 E CA -2.257 54.200 56.400 0.095 0.000 0.769 312 E CB 2.036 31.802 29.700 0.110 0.000 1.251 312 E HN -0.191 nan 8.360 nan 0.000 0.450 313 P HA -0.045 nan 4.420 nan 0.000 0.266 313 P C -0.535 176.918 177.300 0.255 0.000 1.195 313 P CA -0.170 63.089 63.100 0.265 0.000 0.768 313 P CB 0.464 32.280 31.700 0.194 0.000 0.838 314 V N 4.626 124.664 119.914 0.206 0.000 2.788 314 V HA -0.065 4.056 4.120 0.002 0.000 0.307 314 V C 0.429 176.558 176.094 0.059 0.000 1.069 314 V CA 0.280 62.601 62.300 0.036 0.000 1.173 314 V CB -0.364 31.279 31.823 -0.299 0.000 0.925 314 V HN 0.515 nan 8.190 nan 0.000 0.492 315 H N 4.619 123.693 119.070 0.007 0.000 2.771 315 H HA 0.419 4.977 4.556 0.003 0.000 0.364 315 H C 1.322 176.574 175.328 -0.127 0.000 1.133 315 H CA 0.126 56.151 56.048 -0.038 0.000 1.423 315 H CB 0.704 30.472 29.762 0.010 0.000 1.425 315 H HN 1.078 nan 8.280 nan 0.000 0.606 316 G N 1.236 109.961 108.800 -0.126 0.000 2.175 316 G HA2 -0.285 3.677 3.960 0.002 0.000 0.244 316 G HA3 -0.285 3.677 3.960 0.002 0.000 0.244 316 G C 0.065 174.578 174.900 -0.645 0.000 0.982 316 G CA 0.090 44.998 45.100 -0.320 0.000 0.641 316 G HN 0.513 nan 8.290 nan 0.000 0.527 317 V N 1.577 121.159 119.914 -0.552 0.000 2.427 317 V HA 0.536 4.657 4.120 0.002 0.000 0.268 317 V C -0.205 175.582 176.094 -0.511 0.000 1.046 317 V CA -0.116 61.961 62.300 -0.372 0.000 0.970 317 V CB 0.122 31.869 31.823 -0.126 0.000 1.001 317 V HN 0.251 nan 8.190 nan 0.000 0.476 318 Y N 3.802 124.158 120.300 0.092 0.000 2.361 318 Y HA 0.382 4.934 4.550 0.003 0.000 0.337 318 Y C -0.215 175.758 175.900 0.123 0.000 0.965 318 Y CA -1.557 56.614 58.100 0.118 0.000 1.091 318 Y CB 1.272 39.779 38.460 0.077 0.000 1.182 318 Y HN 0.657 nan 8.280 nan 0.000 0.450 319 Y N 3.575 123.998 120.300 0.206 0.000 2.544 319 Y HA 0.186 4.737 4.550 0.002 0.000 0.330 319 Y C -0.151 175.789 175.900 0.066 0.000 1.136 319 Y CA 0.110 58.253 58.100 0.071 0.000 1.417 319 Y CB 0.472 39.012 38.460 0.134 0.000 1.229 319 Y HN 0.590 nan 8.280 nan 0.000 0.532 320 D N 8.868 128.911 120.400 -0.594 0.000 2.349 320 D HA 0.217 4.858 4.640 0.002 0.000 0.232 320 D C -2.128 173.638 176.300 -0.891 0.000 1.071 320 D CA -2.413 51.282 54.000 -0.509 0.000 0.832 320 D CB 1.908 42.546 40.800 -0.270 0.000 1.086 320 D HN 0.420 nan 8.370 nan 0.000 0.504 321 P HA 0.062 nan 4.420 nan 0.000 0.249 321 P C 0.293 177.466 177.300 -0.212 0.000 1.241 321 P CA 0.053 62.904 63.100 -0.415 0.000 0.781 321 P CB 0.438 32.129 31.700 -0.014 0.000 1.088 322 S N -0.808 114.764 115.700 -0.214 0.000 2.568 322 S HA 0.207 4.679 4.470 0.002 0.000 0.232 322 S C 0.416 174.934 174.600 -0.137 0.000 0.975 322 S CA -0.111 58.011 58.200 -0.130 0.000 0.949 322 S CB 0.144 63.287 63.200 -0.095 0.000 0.829 322 S HN 0.200 nan 8.310 nan 0.000 0.479 323 K N 1.278 121.562 120.400 -0.193 0.000 2.477 323 K HA 0.334 4.656 4.320 0.002 0.000 0.255 323 K C -1.559 174.935 176.600 -0.177 0.000 0.952 323 K CA -0.900 55.289 56.287 -0.164 0.000 0.826 323 K CB 1.272 33.674 32.500 -0.163 0.000 1.331 323 K HN 0.005 nan 8.250 nan 0.000 0.437 324 D N 1.615 121.933 120.400 -0.137 0.000 2.414 324 D HA 0.030 4.672 4.640 0.002 0.000 0.242 324 D C -0.370 175.815 176.300 -0.192 0.000 1.129 324 D CA -0.121 53.795 54.000 -0.140 0.000 0.885 324 D CB 0.849 41.580 40.800 -0.116 0.000 1.198 324 D HN 0.049 nan 8.370 nan 0.000 0.437 325 L N 2.963 124.061 121.223 -0.210 0.000 2.281 325 L HA 0.278 4.620 4.340 0.002 0.000 0.285 325 L C -0.036 176.609 176.870 -0.375 0.000 1.074 325 L CA -0.052 54.603 54.840 -0.307 0.000 0.817 325 L CB 0.531 42.416 42.059 -0.290 0.000 1.168 325 L HN 0.240 nan 8.230 nan 0.000 0.434 326 I N 4.114 124.364 120.570 -0.533 0.000 2.354 326 I HA 0.535 4.706 4.170 0.002 0.000 0.292 326 I C -0.036 175.561 176.117 -0.866 0.000 0.989 326 I CA -0.649 60.234 61.300 -0.695 0.000 1.188 326 I CB 1.692 39.189 38.000 -0.839 0.000 1.342 326 I HN 0.659 nan 8.210 nan 0.000 0.457 327 A N 6.040 128.396 122.820 -0.773 0.000 2.291 327 A HA 0.556 4.878 4.320 0.002 0.000 0.311 327 A C -0.572 176.694 177.584 -0.530 0.000 1.224 327 A CA -0.471 51.085 52.037 -0.800 0.000 0.821 327 A CB 0.968 19.086 19.000 -1.469 0.000 1.172 327 A HN 0.778 nan 8.150 nan 0.000 0.494 328 E N 2.587 122.634 120.200 -0.255 0.000 2.199 328 E HA 0.694 5.045 4.350 0.002 0.000 0.269 328 E C -1.310 175.345 176.600 0.092 0.000 0.899 328 E CA -0.478 55.901 56.400 -0.035 0.000 0.772 328 E CB 1.259 31.005 29.700 0.077 0.000 1.155 328 E HN 0.659 nan 8.360 nan 0.000 0.408 329 I N 2.653 123.319 120.570 0.160 0.000 2.689 329 I HA 0.318 4.489 4.170 0.002 0.000 0.299 329 I C -0.925 175.344 176.117 0.254 0.000 1.059 329 I CA -0.969 60.489 61.300 0.263 0.000 1.055 329 I CB 2.130 40.324 38.000 0.323 0.000 1.243 329 I HN 0.450 nan 8.210 nan 0.000 0.425 330 Q N 3.507 123.469 119.800 0.270 0.000 2.372 330 Q HA 0.403 4.745 4.340 0.002 0.000 0.273 330 Q C -0.924 175.144 176.000 0.113 0.000 1.078 330 Q CA -0.863 55.044 55.803 0.173 0.000 0.806 330 Q CB 2.542 31.349 28.738 0.115 0.000 1.332 330 Q HN 0.352 nan 8.270 nan 0.000 0.435 331 K N 1.827 122.156 120.400 -0.118 0.000 2.262 331 K HA 0.151 4.472 4.320 0.002 0.000 0.282 331 K C -0.100 176.257 176.600 -0.404 0.000 1.066 331 K CA -0.165 55.726 56.287 -0.660 0.000 0.901 331 K CB 0.693 32.715 32.500 -0.798 0.000 1.089 331 K HN 0.529 nan 8.250 nan 0.000 0.476 332 Q N 2.502 122.061 119.800 -0.402 0.000 2.360 332 Q HA 0.112 4.454 4.340 0.002 0.000 0.202 332 Q C 0.536 176.402 176.000 -0.224 0.000 0.915 332 Q CA 0.523 56.196 55.803 -0.216 0.000 0.943 332 Q CB 0.618 29.282 28.738 -0.122 0.000 1.064 332 Q HN 1.014 nan 8.270 nan 0.000 0.511 333 G N 1.383 109.981 108.800 -0.336 0.000 2.814 333 G HA2 -0.258 3.703 3.960 0.002 0.000 0.677 333 G HA3 -0.258 3.703 3.960 0.002 0.000 0.677 333 G C -0.183 174.618 174.900 -0.165 0.000 1.429 333 G CA -0.193 44.768 45.100 -0.231 0.000 0.868 333 G HN 0.180 nan 8.290 nan 0.000 0.553 334 Q N -1.745 117.998 119.800 -0.094 0.000 2.452 334 Q HA -0.245 4.097 4.340 0.002 0.000 0.248 334 Q C 1.952 177.948 176.000 -0.006 0.000 0.874 334 Q CA 3.097 58.876 55.803 -0.039 0.000 1.208 334 Q CB -1.889 26.827 28.738 -0.038 0.000 1.569 334 Q HN 2.989 nan 8.270 nan 0.000 0.579 335 G N -1.207 107.594 108.800 0.001 0.000 2.175 335 G HA2 -0.301 3.661 3.960 0.002 0.000 0.244 335 G HA3 -0.301 3.661 3.960 0.002 0.000 0.244 335 G C 0.015 175.033 174.900 0.197 0.000 0.982 335 G CA 0.519 45.710 45.100 0.151 0.000 0.641 335 G HN 0.296 nan 8.290 nan 0.000 0.527 336 Q N -0.745 119.042 119.800 -0.022 0.000 2.235 336 Q HA 0.706 5.047 4.340 0.002 0.000 0.250 336 Q C -0.564 175.345 176.000 -0.151 0.000 0.909 336 Q CA -0.066 55.764 55.803 0.046 0.000 0.910 336 Q CB 0.846 29.586 28.738 0.004 0.000 1.223 336 Q HN 0.433 nan 8.270 nan 0.000 0.432 337 W N 0.087 121.501 121.300 0.190 0.000 3.032 337 W HA 0.617 5.278 4.660 0.002 0.000 0.335 337 W C -0.600 176.052 176.519 0.223 0.000 1.154 337 W CA -0.698 56.777 57.345 0.217 0.000 1.204 337 W CB 1.453 31.084 29.460 0.284 0.000 1.416 337 W HN 0.576 nan 8.180 nan 0.000 0.521 338 T N -0.531 114.241 114.554 0.363 0.000 2.916 338 T HA 0.865 5.216 4.350 0.002 0.000 0.292 338 T C -1.297 173.536 174.700 0.221 0.000 1.055 338 T CA -0.812 61.407 62.100 0.198 0.000 1.009 338 T CB 2.167 71.076 68.868 0.069 0.000 1.118 338 T HN 0.594 nan 8.240 nan 0.000 0.497 339 Y N -1.048 119.261 120.300 0.014 0.000 2.624 339 Y HA 0.774 5.325 4.550 0.002 0.000 0.334 339 Y C -1.806 174.012 175.900 -0.137 0.000 1.155 339 Y CA -1.388 56.689 58.100 -0.039 0.000 1.046 339 Y CB 1.266 39.736 38.460 0.015 0.000 1.316 339 Y HN 0.649 nan 8.280 nan 0.000 0.457 340 Q N 2.419 122.173 119.800 -0.076 0.000 2.372 340 Q HA 0.687 5.028 4.340 0.002 0.000 0.273 340 Q C -1.478 174.532 176.000 0.017 0.000 1.078 340 Q CA -0.625 55.133 55.803 -0.074 0.000 0.806 340 Q CB 3.264 31.977 28.738 -0.042 0.000 1.332 340 Q HN 0.759 nan 8.270 nan 0.000 0.435 341 I N 3.514 124.100 120.570 0.026 0.000 2.362 341 I HA 0.581 4.753 4.170 0.002 0.000 0.289 341 I C -1.095 174.958 176.117 -0.107 0.000 0.994 341 I CA -0.922 60.286 61.300 -0.152 0.000 1.158 341 I CB 0.611 38.580 38.000 -0.052 0.000 1.315 341 I HN 0.675 nan 8.210 nan 0.000 0.451 342 Y N 3.419 123.598 120.300 -0.201 0.000 2.725 342 Y HA 0.460 5.012 4.550 0.002 0.000 0.333 342 Y C -0.457 175.319 175.900 -0.206 0.000 1.242 342 Y CA -0.978 57.014 58.100 -0.181 0.000 1.059 342 Y CB 0.992 39.377 38.460 -0.125 0.000 1.306 342 Y HN 0.450 nan 8.280 nan 0.000 0.454 343 Q N -0.630 119.265 119.800 0.157 0.000 2.313 343 Q HA 0.238 4.579 4.340 0.002 0.000 0.263 343 Q C -0.666 175.419 176.000 0.141 0.000 0.820 343 Q CA 0.026 55.849 55.803 0.032 0.000 0.974 343 Q CB 1.410 30.081 28.738 -0.111 0.000 1.156 343 Q HN 0.602 nan 8.270 nan 0.000 0.517 344 E N 1.089 121.373 120.200 0.140 0.000 2.244 344 E HA 0.352 4.703 4.350 0.002 0.000 0.266 344 E C -2.675 173.823 176.600 -0.169 0.000 0.914 344 E CA -2.543 53.863 56.400 0.010 0.000 0.794 344 E CB 1.490 31.178 29.700 -0.019 0.000 1.210 344 E HN -0.202 nan 8.360 nan 0.000 0.414 345 P HA 0.150 nan 4.420 nan 0.000 0.271 345 P C -0.599 176.511 177.300 -0.318 0.000 1.216 345 P CA 0.213 62.989 63.100 -0.541 0.000 0.771 345 P CB 0.111 31.619 31.700 -0.319 0.000 0.864 346 F N 0.006 119.680 119.950 -0.461 0.000 2.935 346 F HA -0.265 4.263 4.527 0.002 0.000 0.317 346 F C 0.513 176.153 175.800 -0.267 0.000 0.699 346 F CA 0.937 58.736 58.000 -0.335 0.000 1.127 346 F CB -1.956 36.811 39.000 -0.387 0.000 1.491 346 F HN 0.341 nan 8.300 nan 0.000 0.337 347 K N 1.271 121.609 120.400 -0.103 0.000 2.499 347 K HA 0.250 4.572 4.320 0.002 0.000 0.215 347 K C -0.259 176.344 176.600 0.006 0.000 1.041 347 K CA -0.512 55.740 56.287 -0.057 0.000 1.031 347 K CB 0.409 32.874 32.500 -0.058 0.000 1.479 347 K HN 0.021 nan 8.250 nan 0.000 0.518 348 N N 2.579 121.311 118.700 0.053 0.000 2.497 348 N HA 0.056 4.798 4.740 0.002 0.000 0.268 348 N C 0.901 176.488 175.510 0.127 0.000 1.171 348 N CA 0.097 53.225 53.050 0.131 0.000 0.948 348 N CB 1.165 39.751 38.487 0.164 0.000 1.069 348 N HN 0.338 nan 8.380 nan 0.000 0.460 349 L N 0.875 122.179 121.223 0.134 0.000 2.249 349 L HA 0.141 4.482 4.340 0.002 0.000 0.207 349 L C 1.079 178.120 176.870 0.284 0.000 1.090 349 L CA 0.902 55.858 54.840 0.193 0.000 0.802 349 L CB 0.090 42.208 42.059 0.099 0.000 0.947 349 L HN 0.474 nan 8.230 nan 0.000 0.453 350 K N -0.555 119.989 120.400 0.240 0.000 2.575 350 K HA 0.416 4.737 4.320 0.002 0.000 0.279 350 K C -1.411 175.253 176.600 0.106 0.000 0.969 350 K CA -0.355 56.072 56.287 0.234 0.000 0.868 350 K CB 2.328 35.047 32.500 0.366 0.000 1.457 350 K HN -0.042 nan 8.250 nan 0.000 0.426 351 T N -1.365 113.189 114.554 0.000 0.000 2.868 351 T HA 0.840 5.191 4.350 0.002 0.000 0.306 351 T C -0.405 174.031 174.700 -0.439 0.000 1.224 351 T CA -0.539 61.401 62.100 -0.268 0.000 1.012 351 T CB 1.977 70.756 68.868 -0.147 0.000 1.221 351 T HN 0.759 nan 8.240 nan 0.000 0.499 352 G N 0.425 108.653 108.800 -0.954 0.000 2.576 352 G HA2 0.578 4.539 3.960 0.002 0.000 0.290 352 G HA3 0.578 4.539 3.960 0.002 0.000 0.290 352 G C -2.117 172.538 174.900 -0.408 0.000 1.442 352 G CA -0.935 43.783 45.100 -0.635 0.000 0.792 352 G HN 0.769 nan 8.290 nan 0.000 0.491 353 K N -0.284 120.131 120.400 0.025 0.000 2.270 353 K HA 0.589 4.910 4.320 0.002 0.000 0.255 353 K C -1.951 174.862 176.600 0.354 0.000 0.936 353 K CA -0.889 55.504 56.287 0.177 0.000 0.809 353 K CB 2.191 34.751 32.500 0.101 0.000 1.131 353 K HN 0.560 nan 8.250 nan 0.000 0.427 354 Y N 1.676 122.154 120.300 0.297 0.000 2.361 354 Y HA 0.528 5.079 4.550 0.002 0.000 0.337 354 Y C -1.352 174.715 175.900 0.278 0.000 0.965 354 Y CA -0.617 57.645 58.100 0.269 0.000 1.091 354 Y CB 1.730 40.348 38.460 0.264 0.000 1.182 354 Y HN 0.632 nan 8.280 nan 0.000 0.450 355 A N 6.270 128.875 122.820 -0.359 0.000 2.292 355 A HA 0.659 4.981 4.320 0.002 0.000 0.319 355 A C -0.575 176.704 177.584 -0.509 0.000 1.206 355 A CA -1.000 50.899 52.037 -0.230 0.000 0.835 355 A CB 0.348 19.265 19.000 -0.138 0.000 1.164 355 A HN 0.925 nan 8.150 nan 0.000 0.505 356 R N 2.448 122.878 120.500 -0.117 0.000 2.758 356 R HA 0.268 4.610 4.340 0.002 0.000 0.263 356 R C -0.030 176.185 176.300 -0.142 0.000 1.010 356 R CA 0.241 56.310 56.100 -0.051 0.000 1.114 356 R CB 0.015 30.380 30.300 0.108 0.000 0.985 356 R HN 0.481 nan 8.270 nan 0.000 0.439 357 M N 1.251 120.795 119.600 -0.092 0.000 2.283 357 M HA 0.268 4.750 4.480 0.002 0.000 0.314 357 M C 0.486 176.710 176.300 -0.127 0.000 1.153 357 M CA -0.836 54.406 55.300 -0.098 0.000 1.084 357 M CB 0.920 33.491 32.600 -0.049 0.000 1.468 357 M HN 0.724 nan 8.290 nan 0.000 0.474 358 R N 0.435 120.864 120.500 -0.117 0.000 2.537 358 R HA 0.219 4.561 4.340 0.002 0.000 0.281 358 R C 0.289 176.474 176.300 -0.193 0.000 0.988 358 R CA 1.267 57.279 56.100 -0.147 0.000 1.077 358 R CB -0.078 30.175 30.300 -0.078 0.000 0.932 358 R HN 0.929 nan 8.270 nan 0.000 0.409 359 G N 2.509 111.080 108.800 -0.381 0.000 2.623 359 G HA2 0.024 3.986 3.960 0.002 0.000 0.281 359 G HA3 0.024 3.986 3.960 0.002 0.000 0.281 359 G C 0.147 174.883 174.900 -0.274 0.000 1.087 359 G CA -0.032 44.879 45.100 -0.315 0.000 1.244 359 G HN 1.138 nan 8.290 nan 0.000 0.544 360 A N 0.438 122.999 122.820 -0.431 0.000 2.383 360 A HA 0.432 4.754 4.320 0.002 0.000 0.217 360 A C 1.125 178.667 177.584 -0.069 0.000 2.814 360 A CA 0.980 52.918 52.037 -0.166 0.000 1.533 360 A CB -0.853 18.066 19.000 -0.134 0.000 0.389 360 A HN 1.392 nan 8.150 nan 0.000 0.541 361 H N 1.011 120.083 119.070 0.003 0.000 2.431 361 H HA -0.083 4.475 4.556 0.003 0.000 0.297 361 H C 1.580 176.913 175.328 0.008 0.000 1.115 361 H CA 2.100 58.155 56.048 0.011 0.000 1.277 361 H CB -0.687 29.077 29.762 0.003 0.000 1.372 361 H HN 0.598 nan 8.280 nan 0.000 0.516 362 T N -2.797 111.874 114.554 0.195 0.000 3.313 362 T HA 0.214 4.565 4.350 0.002 0.000 0.263 362 T C 0.092 174.801 174.700 0.014 0.000 0.983 362 T CA -0.776 61.370 62.100 0.077 0.000 0.963 362 T CB -0.410 68.482 68.868 0.039 0.000 1.141 362 T HN 0.286 nan 8.240 nan 0.000 0.526 363 N N 0.938 119.638 118.700 -0.001 0.000 2.751 363 N HA 0.163 4.905 4.740 0.002 0.000 0.238 363 N C -0.278 175.199 175.510 -0.054 0.000 1.351 363 N CA -0.219 52.776 53.050 -0.092 0.000 0.751 363 N CB 1.415 39.783 38.487 -0.197 0.000 1.342 363 N HN 0.038 nan 8.380 nan 0.000 0.540 364 D N 0.732 121.167 120.400 0.059 0.000 2.149 364 D HA -0.147 4.494 4.640 0.002 0.000 0.194 364 D C 1.905 178.265 176.300 0.101 0.000 1.001 364 D CA 1.278 55.415 54.000 0.229 0.000 0.849 364 D CB 0.371 41.349 40.800 0.298 0.000 0.939 364 D HN 0.321 nan 8.370 nan 0.000 0.449 365 V N 0.790 120.700 119.914 -0.006 0.000 2.332 365 V HA -0.260 3.862 4.120 0.002 0.000 0.248 365 V C 2.445 178.390 176.094 -0.248 0.000 1.055 365 V CA 1.732 64.011 62.300 -0.035 0.000 1.038 365 V CB -0.455 31.369 31.823 0.000 0.000 0.651 365 V HN 0.199 nan 8.190 nan 0.000 0.450 366 K N -0.203 119.842 120.400 -0.591 0.000 2.002 366 K HA -0.251 4.070 4.320 0.002 0.000 0.209 366 K C 2.348 178.768 176.600 -0.300 0.000 1.048 366 K CA 1.937 57.764 56.287 -0.767 0.000 0.930 366 K CB -0.198 31.767 32.500 -0.891 0.000 0.714 366 K HN 0.527 nan 8.250 nan 0.000 0.438 367 Q N 0.671 120.351 119.800 -0.201 0.000 2.077 367 Q HA -0.216 4.125 4.340 0.002 0.000 0.206 367 Q C 2.273 177.992 176.000 -0.467 0.000 0.989 367 Q CA 1.833 57.539 55.803 -0.162 0.000 0.853 367 Q CB -0.216 28.535 28.738 0.023 0.000 0.907 367 Q HN 0.374 nan 8.270 nan 0.000 0.418 368 L N 0.532 121.423 121.223 -0.554 0.000 1.971 368 L HA -0.243 4.099 4.340 0.002 0.000 0.215 368 L C 2.749 179.548 176.870 -0.118 0.000 1.072 368 L CA 2.127 56.649 54.840 -0.529 0.000 0.758 368 L CB -0.870 41.131 42.059 -0.097 0.000 0.889 368 L HN 0.515 nan 8.230 nan 0.000 0.433 369 T N -3.645 111.003 114.554 0.158 0.000 2.759 369 T HA -0.246 4.106 4.350 0.002 0.000 0.269 369 T C 1.548 176.301 174.700 0.087 0.000 1.042 369 T CA 1.532 63.855 62.100 0.373 0.000 1.140 369 T CB -0.380 68.742 68.868 0.423 0.000 0.864 369 T HN 0.394 nan 8.240 nan 0.000 0.455 370 E N 1.495 121.656 120.200 -0.065 0.000 2.017 370 E HA -0.002 4.349 4.350 0.002 0.000 0.193 370 E C 2.728 179.119 176.600 -0.348 0.000 0.997 370 E CA 1.146 57.477 56.400 -0.115 0.000 0.804 370 E CB -0.498 29.206 29.700 0.007 0.000 0.757 370 E HN 0.647 nan 8.360 nan 0.000 0.448 371 A N 0.742 123.099 122.820 -0.771 0.000 1.892 371 A HA -0.203 4.118 4.320 0.002 0.000 0.218 371 A C 2.493 179.766 177.584 -0.518 0.000 1.188 371 A CA 1.581 52.900 52.037 -1.197 0.000 0.631 371 A CB -0.863 17.418 19.000 -1.198 0.000 0.822 371 A HN 0.161 nan 8.150 nan 0.000 0.447 372 V N -0.194 119.538 119.914 -0.304 0.000 2.407 372 V HA -0.315 3.806 4.120 0.002 0.000 0.248 372 V C 2.625 178.676 176.094 -0.071 0.000 1.055 372 V CA 2.290 64.439 62.300 -0.252 0.000 1.049 372 V CB -0.825 30.863 31.823 -0.226 0.000 0.662 372 V HN 0.655 nan 8.190 nan 0.000 0.455 373 Q N -0.470 119.315 119.800 -0.024 0.000 2.123 373 Q HA -0.196 4.145 4.340 0.002 0.000 0.199 373 Q C 2.374 178.489 176.000 0.192 0.000 0.966 373 Q CA 1.418 57.279 55.803 0.098 0.000 0.845 373 Q CB -0.152 28.477 28.738 -0.182 0.000 0.907 373 Q HN 0.569 nan 8.270 nan 0.000 0.439 374 K N 1.093 121.517 120.400 0.041 0.000 1.985 374 K HA -0.164 4.158 4.320 0.002 0.000 0.210 374 K C 2.008 178.572 176.600 -0.059 0.000 1.047 374 K CA 1.229 57.551 56.287 0.057 0.000 0.932 374 K CB -0.132 32.366 32.500 -0.004 0.000 0.716 374 K HN 0.107 nan 8.250 nan 0.000 0.439 375 I N 0.906 121.377 120.570 -0.165 0.000 2.151 375 I HA -0.337 3.835 4.170 0.002 0.000 0.243 375 I C 2.264 178.375 176.117 -0.009 0.000 1.080 375 I CA 1.715 62.895 61.300 -0.200 0.000 1.339 375 I CB -0.566 37.344 38.000 -0.150 0.000 1.039 375 I HN 0.308 nan 8.210 nan 0.000 0.409 376 T N -0.076 114.565 114.554 0.145 0.000 2.652 376 T HA -0.202 4.149 4.350 0.002 0.000 0.267 376 T C 1.918 176.508 174.700 -0.183 0.000 1.039 376 T CA 2.196 64.287 62.100 -0.014 0.000 1.153 376 T CB -0.519 68.263 68.868 -0.144 0.000 0.863 376 T HN 0.379 nan 8.240 nan 0.000 0.428 377 T N 1.830 116.365 114.554 -0.031 0.000 2.665 377 T HA -0.137 4.214 4.350 0.002 0.000 0.268 377 T C 1.953 176.597 174.700 -0.092 0.000 1.035 377 T CA 1.396 63.483 62.100 -0.021 0.000 1.151 377 T CB -0.334 68.541 68.868 0.012 0.000 0.862 377 T HN 0.498 nan 8.240 nan 0.000 0.438 378 E N 0.395 120.512 120.200 -0.138 0.000 2.051 378 E HA -0.134 4.217 4.350 0.002 0.000 0.192 378 E C 2.529 179.050 176.600 -0.132 0.000 0.991 378 E CA 1.167 57.405 56.400 -0.269 0.000 0.799 378 E CB -0.192 29.110 29.700 -0.663 0.000 0.748 378 E HN 0.338 nan 8.360 nan 0.000 0.449 379 S N 0.511 116.152 115.700 -0.097 0.000 2.353 379 S HA -0.191 4.281 4.470 0.002 0.000 0.222 379 S C 2.011 176.527 174.600 -0.140 0.000 1.035 379 S CA 1.171 59.395 58.200 0.040 0.000 1.025 379 S CB -0.276 62.957 63.200 0.054 0.000 0.902 379 S HN 0.190 nan 8.310 nan 0.000 0.440 380 I N 1.005 121.385 120.570 -0.316 0.000 2.118 380 I HA -0.192 3.979 4.170 0.002 0.000 0.241 380 I C 2.339 178.202 176.117 -0.422 0.000 1.070 380 I CA 1.328 62.323 61.300 -0.509 0.000 1.327 380 I CB -0.552 37.025 38.000 -0.704 0.000 1.034 380 I HN 0.193 nan 8.210 nan 0.000 0.405 381 V N 1.100 120.816 119.914 -0.329 0.000 2.324 381 V HA -0.318 3.803 4.120 0.002 0.000 0.250 381 V C 2.207 178.185 176.094 -0.193 0.000 1.060 381 V CA 2.139 64.318 62.300 -0.202 0.000 1.042 381 V CB -0.460 31.380 31.823 0.028 0.000 0.650 381 V HN 0.350 nan 8.190 nan 0.000 0.450 382 I N -1.902 118.438 120.570 -0.383 0.000 2.235 382 I HA -0.143 4.028 4.170 0.002 0.000 0.241 382 I C 1.901 177.446 176.117 -0.954 0.000 1.085 382 I CA 1.479 62.312 61.300 -0.778 0.000 1.378 382 I CB -0.238 36.833 38.000 -1.548 0.000 1.076 382 I HN 0.383 nan 8.210 nan 0.000 0.415 383 W N 0.753 121.743 121.300 -0.517 0.000 2.862 383 W HA 0.398 5.060 4.660 0.002 0.000 0.376 383 W C 0.977 176.954 176.519 -0.905 0.000 1.028 383 W CA 0.155 57.050 57.345 -0.750 0.000 1.757 383 W CB -0.337 28.634 29.460 -0.815 0.000 1.128 383 W HN 0.254 nan 8.180 nan 0.000 0.566 384 G N 3.520 111.668 108.800 -1.086 0.000 2.372 384 G HA2 -0.300 3.661 3.960 0.002 0.000 0.297 384 G HA3 -0.300 3.661 3.960 0.002 0.000 0.297 384 G C 0.041 174.783 174.900 -0.263 0.000 1.005 384 G CA 1.248 45.887 45.100 -0.768 0.000 1.173 384 G HN 0.439 nan 8.290 nan 0.000 0.511 385 K N -2.190 118.022 120.400 -0.312 0.000 2.774 385 K HA 0.582 4.904 4.320 0.002 0.000 0.283 385 K C -0.399 176.075 176.600 -0.211 0.000 1.050 385 K CA -0.505 55.677 56.287 -0.176 0.000 0.872 385 K CB 0.184 32.704 32.500 0.032 0.000 1.434 385 K HN 0.701 nan 8.250 nan 0.000 0.372 386 T N -0.009 114.460 114.554 -0.141 0.000 2.882 386 T HA 0.551 4.903 4.350 0.002 0.000 0.287 386 T C -2.049 172.623 174.700 -0.047 0.000 0.992 386 T CA -1.402 60.628 62.100 -0.117 0.000 1.076 386 T CB 0.975 69.795 68.868 -0.080 0.000 0.961 386 T HN 0.503 nan 8.240 nan 0.000 0.490 387 P HA 0.306 nan 4.420 nan 0.000 0.281 387 P C -0.806 176.448 177.300 -0.078 0.000 1.249 387 P CA -0.816 62.184 63.100 -0.168 0.000 0.810 387 P CB 0.988 32.459 31.700 -0.382 0.000 1.008 388 K N 2.167 122.477 120.400 -0.149 0.000 2.297 388 K HA 0.269 4.590 4.320 0.002 0.000 0.286 388 K C -0.866 175.663 176.600 -0.118 0.000 1.053 388 K CA -0.352 55.890 56.287 -0.075 0.000 0.940 388 K CB -0.013 32.418 32.500 -0.116 0.000 1.019 388 K HN 0.228 nan 8.250 nan 0.000 0.475 389 F N 2.966 122.844 119.950 -0.121 0.000 2.397 389 F HA 0.315 4.843 4.527 0.002 0.000 0.331 389 F C 0.387 176.097 175.800 -0.151 0.000 1.090 389 F CA -0.279 57.648 58.000 -0.122 0.000 1.065 389 F CB 1.453 40.409 39.000 -0.075 0.000 1.184 389 F HN 0.292 nan 8.300 nan 0.000 0.499 390 K N 4.433 124.848 120.400 0.024 0.000 2.449 390 K HA 0.475 4.797 4.320 0.002 0.000 0.257 390 K C -1.312 175.297 176.600 0.014 0.000 0.989 390 K CA -0.375 55.900 56.287 -0.020 0.000 0.916 390 K CB 1.171 33.660 32.500 -0.018 0.000 1.136 390 K HN 0.469 nan 8.250 nan 0.000 0.439 391 L N 5.123 126.300 121.223 -0.076 0.000 2.282 391 L HA 0.366 4.707 4.340 0.002 0.000 0.288 391 L C -1.883 175.026 176.870 0.065 0.000 1.033 391 L CA -2.038 52.761 54.840 -0.068 0.000 0.807 391 L CB 1.297 43.137 42.059 -0.364 0.000 1.209 391 L HN 0.373 nan 8.230 nan 0.000 0.423 392 P HA 0.246 nan 4.420 nan 0.000 0.225 392 P C -0.606 176.814 177.300 0.200 0.000 1.813 392 P CA 0.306 63.510 63.100 0.173 0.000 1.013 392 P CB 0.590 32.414 31.700 0.207 0.000 1.961 393 I N -0.655 120.023 120.570 0.179 0.000 2.984 393 I HA 0.252 4.423 4.170 0.002 0.000 0.303 393 I C -1.191 174.985 176.117 0.098 0.000 1.381 393 I CA -1.156 60.249 61.300 0.176 0.000 0.988 393 I CB 3.140 41.280 38.000 0.234 0.000 1.307 393 I HN -0.074 nan 8.210 nan 0.000 0.460 394 Q N 4.669 124.482 119.800 0.021 0.000 2.288 394 Q HA 0.139 4.481 4.340 0.002 0.000 0.254 394 Q C 0.726 176.464 176.000 -0.437 0.000 0.932 394 Q CA -0.079 55.655 55.803 -0.114 0.000 0.902 394 Q CB 1.637 30.351 28.738 -0.040 0.000 1.203 394 Q HN 0.649 nan 8.270 nan 0.000 0.415 395 K N 2.977 122.880 120.400 -0.829 0.000 2.059 395 K HA -0.290 4.032 4.320 0.002 0.000 0.212 395 K C 1.078 177.307 176.600 -0.618 0.000 1.050 395 K CA 2.267 57.690 56.287 -1.441 0.000 0.927 395 K CB 0.202 32.214 32.500 -0.814 0.000 0.714 395 K HN 0.591 nan 8.250 nan 0.000 0.447 396 E N -0.091 119.913 120.200 -0.327 0.000 2.085 396 E HA -0.132 4.219 4.350 0.002 0.000 0.194 396 E C 1.991 178.474 176.600 -0.195 0.000 0.994 396 E CA 2.011 58.283 56.400 -0.214 0.000 0.801 396 E CB -0.417 29.198 29.700 -0.140 0.000 0.743 396 E HN 0.391 nan 8.360 nan 0.000 0.453 397 T N 0.276 114.780 114.554 -0.082 0.000 2.777 397 T HA -0.160 4.192 4.350 0.002 0.000 0.266 397 T C 1.355 176.147 174.700 0.154 0.000 1.040 397 T CA 1.069 63.237 62.100 0.114 0.000 1.141 397 T CB -0.338 68.669 68.868 0.232 0.000 0.868 397 T HN 0.375 nan 8.240 nan 0.000 0.444 398 W N 2.153 123.360 121.300 -0.155 0.000 2.380 398 W HA -0.067 4.594 4.660 0.002 0.000 0.317 398 W C 1.833 178.326 176.519 -0.043 0.000 1.196 398 W CA 1.104 58.372 57.345 -0.128 0.000 1.307 398 W CB -0.241 29.021 29.460 -0.329 0.000 1.157 398 W HN 0.332 nan 8.180 nan 0.000 0.483 399 E N -0.463 119.703 120.200 -0.057 0.000 2.331 399 E HA -0.183 4.169 4.350 0.002 0.000 0.199 399 E C 1.885 178.277 176.600 -0.346 0.000 1.008 399 E CA 1.679 58.002 56.400 -0.127 0.000 0.843 399 E CB -0.083 29.534 29.700 -0.139 0.000 0.761 399 E HN 0.191 nan 8.360 nan 0.000 0.507 400 T N -0.921 113.368 114.554 -0.441 0.000 3.009 400 T HA -0.024 4.327 4.350 0.002 0.000 0.258 400 T C 0.786 175.007 174.700 -0.799 0.000 1.063 400 T CA 0.521 62.162 62.100 -0.765 0.000 1.139 400 T CB 0.120 68.222 68.868 -1.278 0.000 0.890 400 T HN 0.328 nan 8.240 nan 0.000 0.471 401 W N -0.130 121.008 121.300 -0.269 0.000 2.355 401 W HA 0.261 4.922 4.660 0.001 0.000 0.303 401 W C 1.674 177.985 176.519 -0.346 0.000 0.939 401 W CA -1.025 56.163 57.345 -0.261 0.000 1.377 401 W CB -0.521 28.922 29.460 -0.028 0.000 1.048 401 W HN 0.343 nan 8.180 nan 0.000 0.542 402 W N 1.031 121.988 121.300 -0.571 0.000 2.318 402 W HA -0.242 4.419 4.660 0.002 0.000 0.313 402 W C 1.639 177.988 176.519 -0.284 0.000 1.221 402 W CA 2.115 58.999 57.345 -0.768 0.000 1.266 402 W CB -1.841 26.536 29.460 -1.805 0.000 1.150 402 W HN -0.213 nan 8.180 nan 0.000 0.496 403 T N 1.535 115.184 114.554 -1.510 0.000 2.822 403 T HA -0.231 4.120 4.350 0.002 0.000 0.270 403 T C 1.566 176.017 174.700 -0.415 0.000 1.064 403 T CA 2.203 63.544 62.100 -1.266 0.000 1.131 403 T CB -0.323 67.562 68.868 -1.638 0.000 0.858 403 T HN 0.109 nan 8.240 nan 0.000 0.483 404 E N -0.047 119.873 120.200 -0.467 0.000 2.472 404 E HA -0.032 4.320 4.350 0.002 0.000 0.200 404 E C 0.308 176.456 176.600 -0.753 0.000 1.046 404 E CA 0.806 56.854 56.400 -0.587 0.000 0.871 404 E CB -0.047 29.142 29.700 -0.852 0.000 0.806 404 E HN 0.833 nan 8.360 nan 0.000 0.533 405 Y N -2.559 117.789 120.300 0.079 0.000 2.767 405 Y HA 0.175 4.726 4.550 0.002 0.000 0.254 405 Y C 0.498 176.509 175.900 0.186 0.000 1.133 405 Y CA -0.906 57.253 58.100 0.099 0.000 1.225 405 Y CB 0.047 38.540 38.460 0.054 0.000 1.312 405 Y HN 0.003 nan 8.280 nan 0.000 0.560 406 W N 3.267 124.651 121.300 0.140 0.000 2.261 406 W HA 0.224 4.885 4.660 0.002 0.000 0.323 406 W C 0.084 176.689 176.519 0.143 0.000 1.243 406 W CA 0.452 57.929 57.345 0.220 0.000 1.210 406 W CB 1.181 30.847 29.460 0.343 0.000 1.149 406 W HN 0.248 nan 8.180 nan 0.000 0.562 407 Q N 2.830 122.398 119.800 -0.387 0.000 2.089 407 Q HA 0.182 4.523 4.340 0.002 0.000 0.227 407 Q C 0.262 176.045 176.000 -0.361 0.000 0.774 407 Q CA -0.198 55.462 55.803 -0.239 0.000 0.960 407 Q CB 1.419 30.054 28.738 -0.171 0.000 1.179 407 Q HN 0.384 nan 8.270 nan 0.000 0.460 408 A N 0.694 123.042 122.820 -0.787 0.000 2.286 408 A HA 0.340 4.662 4.320 0.002 0.000 0.286 408 A C 1.148 178.505 177.584 -0.378 0.000 1.097 408 A CA -0.022 51.505 52.037 -0.848 0.000 0.821 408 A CB 0.505 18.396 19.000 -1.849 0.000 1.076 408 A HN 0.230 nan 8.150 nan 0.000 0.490 409 T N -1.420 112.877 114.554 -0.428 0.000 3.054 409 T HA 0.064 4.415 4.350 0.002 0.000 0.259 409 T C 0.638 175.411 174.700 0.123 0.000 1.092 409 T CA 0.391 62.450 62.100 -0.069 0.000 1.121 409 T CB -0.306 68.565 68.868 0.004 0.000 0.912 409 T HN 0.702 nan 8.240 nan 0.000 0.489 410 W N 0.902 122.467 121.300 0.443 0.000 2.481 410 W HA 0.761 5.422 4.660 0.002 0.000 0.369 410 W C -0.931 175.957 176.519 0.615 0.000 1.235 410 W CA -1.663 55.948 57.345 0.444 0.000 1.344 410 W CB 0.571 30.297 29.460 0.443 0.000 1.360 410 W HN -0.089 nan 8.180 nan 0.000 0.658 411 I N 2.555 123.632 120.570 0.845 0.000 2.512 411 I HA 0.217 4.388 4.170 0.002 0.000 0.287 411 I C -2.122 174.180 176.117 0.309 0.000 1.069 411 I CA -2.191 59.441 61.300 0.552 0.000 1.056 411 I CB 2.299 40.395 38.000 0.161 0.000 1.229 411 I HN -0.006 nan 8.210 nan 0.000 0.429 412 P HA 0.315 nan 4.420 nan 0.000 0.279 412 P C -0.753 176.367 177.300 -0.300 0.000 1.276 412 P CA -0.387 62.763 63.100 0.084 0.000 0.801 412 P CB 1.280 33.125 31.700 0.241 0.000 1.127 413 E N -0.208 119.865 120.200 -0.212 0.000 2.318 413 E HA 0.503 4.855 4.350 0.002 0.000 0.265 413 E C -0.964 175.477 176.600 -0.265 0.000 1.069 413 E CA 0.119 56.283 56.400 -0.395 0.000 0.893 413 E CB 0.315 29.897 29.700 -0.198 0.000 1.076 413 E HN 0.421 nan 8.360 nan 0.000 0.414 414 W N 0.862 122.018 121.300 -0.239 0.000 3.066 414 W HA 0.549 5.211 4.660 0.004 0.000 0.330 414 W C -1.489 174.684 176.519 -0.576 0.000 1.253 414 W CA -0.995 56.116 57.345 -0.390 0.000 1.187 414 W CB -0.019 29.081 29.460 -0.600 0.000 1.434 414 W HN 0.532 nan 8.180 nan 0.000 0.572 415 E N 0.727 120.730 120.200 -0.327 0.000 2.356 415 E HA 0.674 5.026 4.350 0.002 0.000 0.275 415 E C -1.861 174.338 176.600 -0.668 0.000 0.904 415 E CA -0.969 55.121 56.400 -0.518 0.000 0.757 415 E CB 2.241 31.820 29.700 -0.201 0.000 1.232 415 E HN 0.296 nan 8.360 nan 0.000 0.442 416 F N 1.385 121.312 119.950 -0.038 0.000 2.404 416 F HA 0.561 5.090 4.527 0.004 0.000 0.339 416 F C 0.307 176.099 175.800 -0.013 0.000 1.105 416 F CA -0.753 57.205 58.000 -0.070 0.000 1.087 416 F CB 1.762 40.716 39.000 -0.077 0.000 1.143 416 F HN 0.437 nan 8.300 nan 0.000 0.491 417 V N -0.628 119.370 119.914 0.140 0.000 3.181 417 V HA 0.587 4.709 4.120 0.002 0.000 0.308 417 V C -1.187 174.967 176.094 0.100 0.000 1.214 417 V CA -1.233 61.128 62.300 0.102 0.000 1.053 417 V CB 2.138 34.001 31.823 0.065 0.000 1.069 417 V HN 0.642 nan 8.190 nan 0.000 0.441 418 N N 1.241 119.991 118.700 0.083 0.000 2.419 418 N HA 0.365 5.107 4.740 0.002 0.000 0.264 418 N C -0.141 175.410 175.510 0.069 0.000 1.031 418 N CA -0.217 52.877 53.050 0.073 0.000 0.951 418 N CB 1.413 39.936 38.487 0.061 0.000 1.101 418 N HN 0.878 nan 8.380 nan 0.000 0.488 419 T N 3.451 118.046 114.554 0.068 0.000 2.853 419 T HA 0.164 4.516 4.350 0.002 0.000 0.298 419 T C -2.064 172.662 174.700 0.044 0.000 0.978 419 T CA -0.450 61.688 62.100 0.063 0.000 1.152 419 T CB 0.264 69.167 68.868 0.058 0.000 0.914 419 T HN 0.224 nan 8.240 nan 0.000 0.539 420 P HA 0.245 nan 4.420 nan 0.000 0.281 420 P C -1.849 175.437 177.300 -0.023 0.000 1.252 420 P CA -1.538 61.577 63.100 0.025 0.000 0.778 420 P CB 0.613 32.345 31.700 0.053 0.000 0.895 421 P HA -0.206 nan 4.420 nan 0.000 0.218 421 P C 1.237 178.464 177.300 -0.122 0.000 1.154 421 P CA 1.452 64.519 63.100 -0.055 0.000 0.872 421 P CB -0.058 31.622 31.700 -0.034 0.000 0.790 422 L N -1.735 119.360 121.223 -0.214 0.000 2.109 422 L HA -0.110 4.232 4.340 0.002 0.000 0.207 422 L C 2.385 178.885 176.870 -0.616 0.000 1.086 422 L CA 0.973 55.552 54.840 -0.435 0.000 0.760 422 L CB -0.962 40.699 42.059 -0.663 0.000 0.910 422 L HN -0.135 nan 8.230 nan 0.000 0.437 423 V N 0.409 120.009 119.914 -0.524 0.000 2.252 423 V HA -0.358 3.764 4.120 0.002 0.000 0.249 423 V C 2.710 178.786 176.094 -0.029 0.000 1.056 423 V CA 1.988 64.106 62.300 -0.303 0.000 1.022 423 V CB -0.645 31.211 31.823 0.054 0.000 0.641 423 V HN 0.461 nan 8.190 nan 0.000 0.445 424 K N -0.262 120.127 120.400 -0.017 0.000 2.063 424 K HA -0.182 4.139 4.320 0.002 0.000 0.208 424 K C 2.079 178.670 176.600 -0.015 0.000 1.048 424 K CA 1.649 57.951 56.287 0.026 0.000 0.928 424 K CB -0.462 32.032 32.500 -0.010 0.000 0.713 424 K HN 0.310 nan 8.250 nan 0.000 0.442 425 L N 0.697 121.872 121.223 -0.080 0.000 2.131 425 L HA -0.158 4.184 4.340 0.002 0.000 0.210 425 L C 2.212 179.040 176.870 -0.069 0.000 1.092 425 L CA 1.368 56.165 54.840 -0.072 0.000 0.759 425 L CB -1.204 40.810 42.059 -0.075 0.000 0.903 425 L HN 0.431 nan 8.230 nan 0.000 0.435 426 W N -1.063 120.046 121.300 -0.317 0.000 2.453 426 W HA -0.218 4.443 4.660 0.002 0.000 0.289 426 W C 1.852 178.223 176.519 -0.247 0.000 1.215 426 W CA 0.932 58.077 57.345 -0.333 0.000 1.297 426 W CB -0.182 28.917 29.460 -0.602 0.000 1.113 426 W HN 0.169 nan 8.180 nan 0.000 0.551 427 Y N 1.307 121.537 120.300 -0.116 0.000 2.517 427 Y HA -0.084 4.467 4.550 0.002 0.000 0.281 427 Y C 2.678 178.486 175.900 -0.153 0.000 1.125 427 Y CA 1.591 59.599 58.100 -0.153 0.000 1.283 427 Y CB -0.854 37.628 38.460 0.037 0.000 1.042 427 Y HN 0.194 nan 8.280 nan 0.000 0.547 428 Q N -0.519 119.282 119.800 0.001 0.000 2.515 428 Q HA -0.091 4.250 4.340 0.002 0.000 0.212 428 Q C 1.331 177.279 176.000 -0.086 0.000 0.970 428 Q CA 0.718 56.506 55.803 -0.025 0.000 0.941 428 Q CB -0.213 28.503 28.738 -0.036 0.000 0.998 428 Q HN 0.384 nan 8.270 nan 0.000 0.518 429 L N 1.397 122.511 121.223 -0.181 0.000 2.418 429 L HA 0.148 4.490 4.340 0.002 0.000 0.218 429 L C 0.377 177.123 176.870 -0.207 0.000 1.125 429 L CA 0.854 55.546 54.840 -0.248 0.000 0.835 429 L CB -0.196 41.585 42.059 -0.463 0.000 0.953 429 L HN 0.203 nan 8.230 nan 0.000 0.454 430 E N 0.770 120.882 120.200 -0.148 0.000 2.459 430 E HA -0.101 4.250 4.350 0.002 0.000 0.264 430 E C 0.212 176.782 176.600 -0.050 0.000 1.055 430 E CA 0.303 56.657 56.400 -0.077 0.000 0.957 430 E CB 0.488 30.183 29.700 -0.008 0.000 0.952 430 E HN 0.091 nan 8.360 nan 0.000 0.448 431 K N 1.976 122.358 120.400 -0.029 0.000 2.202 431 K HA 0.086 4.407 4.320 0.002 0.000 0.264 431 K C -0.403 176.197 176.600 -0.000 0.000 1.010 431 K CA 0.072 56.349 56.287 -0.017 0.000 0.940 431 K CB 0.631 33.127 32.500 -0.007 0.000 0.983 431 K HN 0.405 nan 8.250 nan 0.000 0.475 432 E N 2.283 122.482 120.200 -0.001 0.000 2.378 432 E HA 0.333 4.685 4.350 0.002 0.000 0.265 432 E C -2.450 174.154 176.600 0.007 0.000 0.932 432 E CA -2.237 54.167 56.400 0.007 0.000 0.795 432 E CB 1.114 30.815 29.700 0.001 0.000 1.296 432 E HN 0.494 nan 8.360 nan 0.000 0.438 433 P HA -0.075 nan 4.420 nan 0.000 0.268 433 P C 0.253 177.555 177.300 0.002 0.000 1.189 433 P CA 0.182 63.288 63.100 0.010 0.000 0.771 433 P CB 0.395 32.101 31.700 0.011 0.000 0.822 434 I N 2.096 122.667 120.570 0.002 0.000 2.226 434 I HA -0.199 3.972 4.170 0.002 0.000 0.245 434 I C 1.774 177.886 176.117 -0.007 0.000 1.100 434 I CA 1.761 63.060 61.300 -0.002 0.000 1.374 434 I CB -0.561 37.439 38.000 -0.000 0.000 1.057 434 I HN 0.341 nan 8.210 nan 0.000 0.413 435 V N -4.941 114.969 119.914 -0.007 0.000 3.294 435 V HA 0.802 4.924 4.120 0.002 0.000 0.255 435 V C 0.881 176.967 176.094 -0.013 0.000 1.528 435 V CA 0.482 62.774 62.300 -0.014 0.000 1.086 435 V CB 0.217 32.030 31.823 -0.018 0.000 0.906 435 V HN 0.411 nan 8.190 nan 0.000 0.433 436 G N 0.753 109.549 108.800 -0.007 0.000 2.011 436 G HA2 0.430 4.392 3.960 0.002 0.000 0.054 436 G HA3 0.430 4.392 3.960 0.002 0.000 0.054 436 G C 0.580 175.481 174.900 0.001 0.000 0.853 436 G CA 0.432 45.529 45.100 -0.005 0.000 1.135 436 G HN 1.331 nan 8.290 nan 0.000 0.372 437 A N -0.454 122.365 122.820 -0.002 0.000 2.548 437 A HA 0.671 4.993 4.320 0.002 0.000 0.236 437 A C 0.952 178.540 177.584 0.006 0.000 1.246 437 A CA 1.770 53.809 52.037 0.005 0.000 0.993 437 A CB -0.045 18.958 19.000 0.005 0.000 1.209 437 A HN 1.630 nan 8.150 nan 0.000 0.570 438 E N 0.908 121.104 120.200 -0.006 0.000 2.604 438 E HA -0.227 4.124 4.350 0.002 0.000 0.255 438 E C 0.156 176.766 176.600 0.017 0.000 1.164 438 E CA 0.727 57.119 56.400 -0.013 0.000 0.737 438 E CB -1.646 28.055 29.700 0.001 0.000 1.317 438 E HN 0.737 nan 8.360 nan 0.000 0.417 439 T N -0.397 114.171 114.554 0.022 0.000 2.933 439 T HA 0.152 4.504 4.350 0.002 0.000 0.263 439 T C 0.414 175.172 174.700 0.098 0.000 0.925 439 T CA -0.361 61.775 62.100 0.061 0.000 1.156 439 T CB -0.207 68.685 68.868 0.039 0.000 0.916 439 T HN 0.237 nan 8.240 nan 0.000 0.601 440 F N 0.000 119.950 119.950 0.001 0.000 2.286 440 F HA 0.000 4.529 4.527 0.003 0.000 0.279 440 F CA 0.000 58.001 58.000 0.002 0.000 1.383 440 F CB 0.000 39.002 39.000 0.003 0.000 1.145 440 F HN 0.000 nan 8.300 nan 0.000 0.574