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 1rt7_1_B DATA FIRST_RESID 6 DATA SEQUENCE ETVPVKLKPG MDGPKVKQWP LTEEKIKALV EICTEMEKEG KISKIGPENP DATA SEQUENCE YNTPVFAIKK KDSTKWRKLV DFRELNKRTQ DFWXXXXGIP 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 0.000 176.615 176.600 0.026 0.000 1.382 6 E CA 0.000 56.412 56.400 0.020 0.000 0.976 6 E CB 0.000 29.710 29.700 0.017 0.000 0.812 7 T N -1.691 112.882 114.554 0.031 0.000 2.792 7 T HA 0.552 4.903 4.350 0.002 0.000 0.280 7 T C -0.070 174.653 174.700 0.040 0.000 0.990 7 T CA -0.751 61.373 62.100 0.040 0.000 0.960 7 T CB 1.351 70.249 68.868 0.051 0.000 0.939 7 T HN 0.215 nan 8.240 nan 0.000 0.439 8 V N 5.302 125.238 119.914 0.037 0.000 2.498 8 V HA 0.440 4.561 4.120 0.002 0.000 0.279 8 V C -2.126 174.006 176.094 0.062 0.000 1.048 8 V CA -2.444 59.881 62.300 0.040 0.000 0.967 8 V CB 0.814 32.650 31.823 0.021 0.000 0.988 8 V HN 0.829 nan 8.190 nan 0.000 0.473 9 P HA 0.092 nan 4.420 nan 0.000 0.263 9 P C -0.341 177.022 177.300 0.104 0.000 1.345 9 P CA 0.247 63.402 63.100 0.091 0.000 1.119 9 P CB 0.236 31.988 31.700 0.087 0.000 1.363 10 V N 4.443 124.400 119.914 0.071 0.000 2.785 10 V HA 0.348 4.469 4.120 0.002 0.000 0.300 10 V C 0.850 176.970 176.094 0.043 0.000 1.062 10 V CA -0.085 62.212 62.300 -0.006 0.000 1.029 10 V CB 1.259 32.913 31.823 -0.282 0.000 1.024 10 V HN 0.438 nan 8.190 nan 0.000 0.477 11 K N 1.954 122.386 120.400 0.052 0.000 2.318 11 K HA 0.657 4.978 4.320 0.002 0.000 0.265 11 K C -1.530 175.201 176.600 0.218 0.000 1.055 11 K CA -0.979 55.438 56.287 0.216 0.000 0.896 11 K CB 2.203 34.791 32.500 0.147 0.000 1.479 11 K HN 0.337 nan 8.250 nan 0.000 0.449 12 L N 1.705 123.029 121.223 0.168 0.000 2.344 12 L HA 0.399 4.740 4.340 0.002 0.000 0.272 12 L C -0.015 176.844 176.870 -0.018 0.000 1.035 12 L CA -0.826 54.040 54.840 0.044 0.000 0.807 12 L CB 1.310 43.291 42.059 -0.131 0.000 1.237 12 L HN 0.410 nan 8.230 nan 0.000 0.442 13 K N 2.226 122.592 120.400 -0.058 0.000 2.485 13 K HA 0.052 4.373 4.320 0.002 0.000 0.277 13 K C -2.278 174.293 176.600 -0.049 0.000 0.990 13 K CA -1.231 55.008 56.287 -0.080 0.000 0.994 13 K CB -0.123 32.320 32.500 -0.096 0.000 0.906 13 K HN 0.263 nan 8.250 nan 0.000 0.488 14 P HA -0.157 nan 4.420 nan 0.000 0.255 14 P C 0.488 177.779 177.300 -0.016 0.000 1.151 14 P CA 1.374 64.463 63.100 -0.017 0.000 0.767 14 P CB 0.191 31.881 31.700 -0.017 0.000 0.736 15 G N 2.281 111.079 108.800 -0.004 0.000 2.184 15 G HA2 -0.251 3.710 3.960 0.002 0.000 0.264 15 G HA3 -0.251 3.710 3.960 0.002 0.000 0.264 15 G C 0.201 175.094 174.900 -0.011 0.000 0.975 15 G CA -0.314 44.785 45.100 -0.001 0.000 0.642 15 G HN 0.392 nan 8.290 nan 0.000 0.536 16 M N 0.465 120.046 119.600 -0.032 0.000 2.274 16 M HA 0.573 5.054 4.480 0.002 0.000 0.344 16 M C 0.054 176.303 176.300 -0.084 0.000 1.161 16 M CA -0.623 54.645 55.300 -0.054 0.000 1.126 16 M CB 1.184 33.739 32.600 -0.075 0.000 1.522 16 M HN 0.209 nan 8.290 nan 0.000 0.461 17 D N 0.198 120.550 120.400 -0.079 0.000 2.414 17 D HA 0.642 5.283 4.640 0.002 0.000 0.241 17 D C -0.156 176.013 176.300 -0.219 0.000 1.008 17 D CA -0.166 53.789 54.000 -0.075 0.000 1.001 17 D CB 1.597 42.448 40.800 0.084 0.000 1.277 17 D HN 0.683 nan 8.370 nan 0.000 0.538 18 G N 0.671 109.237 108.800 -0.391 0.000 2.569 18 G HA2 0.374 4.335 3.960 0.002 0.000 0.249 18 G HA3 0.374 4.335 3.960 0.002 0.000 0.249 18 G C -2.188 172.675 174.900 -0.061 0.000 1.216 18 G CA -0.826 43.906 45.100 -0.613 0.000 0.845 18 G HN 0.415 nan 8.290 nan 0.000 0.568 19 P HA 0.192 nan 4.420 nan 0.000 0.270 19 P C -0.767 176.667 177.300 0.224 0.000 1.223 19 P CA 0.004 63.167 63.100 0.105 0.000 0.785 19 P CB 0.959 32.718 31.700 0.098 0.000 0.923 20 K N 0.714 121.219 120.400 0.176 0.000 3.394 20 K HA 0.264 4.585 4.320 0.002 0.000 0.175 20 K C -0.793 175.871 176.600 0.108 0.000 1.047 20 K CA -0.389 55.994 56.287 0.160 0.000 0.814 20 K CB 0.912 33.494 32.500 0.137 0.000 0.803 20 K HN 0.163 nan 8.250 nan 0.000 0.522 21 V N 2.081 122.058 119.914 0.105 0.000 2.498 21 V HA 0.155 4.276 4.120 0.002 0.000 0.279 21 V C 0.536 176.670 176.094 0.066 0.000 1.048 21 V CA -0.738 61.619 62.300 0.095 0.000 0.967 21 V CB 0.696 32.584 31.823 0.108 0.000 0.988 21 V HN 0.232 nan 8.190 nan 0.000 0.473 22 K N 3.161 123.607 120.400 0.077 0.000 2.401 22 K HA 0.163 4.484 4.320 0.002 0.000 0.278 22 K C 0.022 176.638 176.600 0.028 0.000 1.018 22 K CA -0.325 55.995 56.287 0.055 0.000 0.981 22 K CB 0.538 33.082 32.500 0.074 0.000 0.933 22 K HN 0.687 nan 8.250 nan 0.000 0.477 23 Q N 3.182 122.960 119.800 -0.037 0.000 2.281 23 Q HA 0.047 4.388 4.340 0.002 0.000 0.267 23 Q C -1.103 174.875 176.000 -0.036 0.000 1.053 23 Q CA -0.105 55.609 55.803 -0.148 0.000 0.905 23 Q CB 0.189 28.847 28.738 -0.133 0.000 1.195 23 Q HN 0.406 nan 8.270 nan 0.000 0.398 24 W N 4.882 126.182 121.300 -0.000 0.000 2.150 24 W HA 0.536 5.197 4.660 0.002 0.000 0.341 24 W C -2.232 174.253 176.519 -0.057 0.000 1.276 24 W CA -2.478 54.844 57.345 -0.038 0.000 1.238 24 W CB -0.628 28.791 29.460 -0.069 0.000 1.128 24 W HN 0.513 nan 8.180 nan 0.000 0.581 25 P HA 0.095 nan 4.420 nan 0.000 0.269 25 P C -0.617 176.752 177.300 0.114 0.000 1.209 25 P CA 0.232 63.384 63.100 0.086 0.000 0.776 25 P CB 1.157 32.878 31.700 0.035 0.000 0.876 26 L N 1.114 122.364 121.223 0.045 0.000 2.256 26 L HA 0.473 4.814 4.340 0.002 0.000 0.261 26 L C 0.952 177.812 176.870 -0.017 0.000 1.022 26 L CA -0.874 53.985 54.840 0.031 0.000 0.828 26 L CB 1.661 43.724 42.059 0.006 0.000 1.374 26 L HN 0.248 nan 8.230 nan 0.000 0.436 27 T N -0.858 113.673 114.554 -0.039 0.000 2.882 27 T HA 0.030 4.381 4.350 0.002 0.000 0.287 27 T C 0.938 175.586 174.700 -0.087 0.000 1.014 27 T CA -0.317 61.754 62.100 -0.050 0.000 1.049 27 T CB 1.555 70.398 68.868 -0.042 0.000 1.001 27 T HN 0.673 nan 8.240 nan 0.000 0.525 28 E N 1.071 121.229 120.200 -0.069 0.000 2.031 28 E HA -0.219 4.132 4.350 0.002 0.000 0.193 28 E C 2.130 178.647 176.600 -0.138 0.000 0.994 28 E CA 1.717 58.069 56.400 -0.081 0.000 0.800 28 E CB -0.027 29.644 29.700 -0.048 0.000 0.752 28 E HN 0.841 nan 8.360 nan 0.000 0.447 29 E N 0.851 120.967 120.200 -0.141 0.000 2.108 29 E HA -0.311 4.040 4.350 0.002 0.000 0.203 29 E C 2.001 178.293 176.600 -0.514 0.000 1.022 29 E CA 1.635 57.901 56.400 -0.223 0.000 0.823 29 E CB -0.332 29.308 29.700 -0.100 0.000 0.744 29 E HN 0.182 nan 8.360 nan 0.000 0.456 30 K N 0.496 120.578 120.400 -0.530 0.000 2.026 30 K HA -0.083 4.238 4.320 0.002 0.000 0.208 30 K C 2.390 178.758 176.600 -0.386 0.000 1.048 30 K CA 1.801 57.714 56.287 -0.624 0.000 0.929 30 K CB -0.249 32.041 32.500 -0.349 0.000 0.713 30 K HN 0.261 nan 8.250 nan 0.000 0.439 31 I N 1.239 121.670 120.570 -0.231 0.000 2.361 31 I HA -0.273 3.898 4.170 0.002 0.000 0.251 31 I C 2.207 178.237 176.117 -0.145 0.000 1.133 31 I CA 1.237 62.449 61.300 -0.147 0.000 1.413 31 I CB -0.257 37.686 38.000 -0.095 0.000 1.073 31 I HN 0.122 nan 8.210 nan 0.000 0.424 32 K N 1.212 121.507 120.400 -0.175 0.000 1.985 32 K HA -0.150 4.171 4.320 0.002 0.000 0.210 32 K C 2.372 178.881 176.600 -0.152 0.000 1.047 32 K CA 1.676 57.880 56.287 -0.139 0.000 0.932 32 K CB -0.361 32.064 32.500 -0.126 0.000 0.716 32 K HN 0.297 nan 8.250 nan 0.000 0.439 33 A N 1.439 124.101 122.820 -0.263 0.000 1.892 33 A HA -0.194 4.127 4.320 0.002 0.000 0.218 33 A C 2.135 179.639 177.584 -0.134 0.000 1.188 33 A CA 1.490 53.390 52.037 -0.228 0.000 0.631 33 A CB -0.834 17.884 19.000 -0.469 0.000 0.822 33 A HN 0.204 nan 8.150 nan 0.000 0.447 34 L N -0.615 120.521 121.223 -0.145 0.000 2.042 34 L HA -0.185 4.156 4.340 0.002 0.000 0.210 34 L C 2.589 179.451 176.870 -0.014 0.000 1.076 34 L CA 1.330 56.132 54.840 -0.064 0.000 0.749 34 L CB -0.777 41.258 42.059 -0.041 0.000 0.893 34 L HN 0.283 nan 8.230 nan 0.000 0.432 35 V N -0.082 119.822 119.914 -0.017 0.000 2.237 35 V HA -0.301 3.820 4.120 0.002 0.000 0.245 35 V C 2.409 178.505 176.094 0.003 0.000 1.046 35 V CA 1.829 64.141 62.300 0.020 0.000 1.007 35 V CB -0.482 31.338 31.823 -0.004 0.000 0.638 35 V HN 0.440 nan 8.190 nan 0.000 0.445 36 E N -0.190 119.996 120.200 -0.023 0.000 2.055 36 E HA -0.278 4.073 4.350 0.002 0.000 0.209 36 E C 2.166 178.746 176.600 -0.033 0.000 1.036 36 E CA 2.225 58.611 56.400 -0.024 0.000 0.849 36 E CB -0.305 29.380 29.700 -0.026 0.000 0.767 36 E HN 0.534 nan 8.360 nan 0.000 0.461 37 I N 0.639 121.184 120.570 -0.041 0.000 2.087 37 I HA -0.403 3.768 4.170 0.002 0.000 0.240 37 I C 2.756 178.815 176.117 -0.098 0.000 1.054 37 I CA 1.134 62.398 61.300 -0.061 0.000 1.311 37 I CB -0.537 37.429 38.000 -0.057 0.000 1.024 37 I HN 0.330 nan 8.210 nan 0.000 0.402 38 C N 0.830 120.067 119.300 -0.106 0.000 2.401 38 C HA -0.211 4.250 4.460 0.002 0.000 0.276 38 C C 3.161 178.017 174.990 -0.224 0.000 1.233 38 C CA 1.944 60.815 59.018 -0.246 0.000 1.753 38 C CB -1.313 26.283 27.740 -0.240 0.000 2.029 38 C HN 0.684 nan 8.230 nan 0.000 0.478 39 T N -0.851 113.667 114.554 -0.060 0.000 2.652 39 T HA -0.231 4.120 4.350 0.002 0.000 0.267 39 T C 1.670 176.341 174.700 -0.049 0.000 1.039 39 T CA 1.683 63.776 62.100 -0.011 0.000 1.153 39 T CB -0.454 68.422 68.868 0.014 0.000 0.863 39 T HN 0.503 nan 8.240 nan 0.000 0.428 40 E N 1.434 121.598 120.200 -0.060 0.000 2.035 40 E HA -0.150 4.201 4.350 0.002 0.000 0.204 40 E C 2.287 178.839 176.600 -0.079 0.000 1.025 40 E CA 1.727 58.091 56.400 -0.061 0.000 0.835 40 E CB -0.495 29.166 29.700 -0.066 0.000 0.764 40 E HN 0.636 nan 8.360 nan 0.000 0.457 41 M N 0.218 119.745 119.600 -0.121 0.000 2.144 41 M HA -0.197 4.284 4.480 0.002 0.000 0.260 41 M C 2.321 178.547 176.300 -0.124 0.000 1.067 41 M CA 1.571 56.788 55.300 -0.138 0.000 1.095 41 M CB -0.346 32.125 32.600 -0.215 0.000 1.365 41 M HN 0.129 nan 8.290 nan 0.000 0.406 42 E N 0.724 120.838 120.200 -0.143 0.000 2.047 42 E HA -0.198 4.153 4.350 0.002 0.000 0.191 42 E C 1.875 178.462 176.600 -0.021 0.000 0.987 42 E CA 1.010 57.364 56.400 -0.077 0.000 0.799 42 E CB 0.224 29.913 29.700 -0.018 0.000 0.752 42 E HN 0.276 nan 8.360 nan 0.000 0.449 43 K N 0.904 121.292 120.400 -0.021 0.000 2.026 43 K HA -0.153 4.168 4.320 0.002 0.000 0.208 43 K C 1.879 178.481 176.600 0.003 0.000 1.048 43 K CA 1.424 57.709 56.287 -0.004 0.000 0.929 43 K CB -0.366 32.130 32.500 -0.007 0.000 0.713 43 K HN 0.335 nan 8.250 nan 0.000 0.439 44 E N -0.326 119.872 120.200 -0.003 0.000 2.515 44 E HA -0.038 4.313 4.350 0.002 0.000 0.201 44 E C 0.901 177.531 176.600 0.049 0.000 1.071 44 E CA 0.473 56.888 56.400 0.025 0.000 0.880 44 E CB -0.091 29.617 29.700 0.013 0.000 0.828 44 E HN 0.516 nan 8.360 nan 0.000 0.540 45 G N 1.488 110.304 108.800 0.027 0.000 2.179 45 G HA2 -0.382 3.579 3.960 0.002 0.000 0.260 45 G HA3 -0.382 3.579 3.960 0.002 0.000 0.260 45 G C 0.902 175.826 174.900 0.040 0.000 0.977 45 G CA 0.724 45.846 45.100 0.036 0.000 0.641 45 G HN 0.291 nan 8.290 nan 0.000 0.533 46 K N -0.089 120.330 120.400 0.031 0.000 2.097 46 K HA 0.185 4.506 4.320 0.002 0.000 0.206 46 K C 1.434 177.995 176.600 -0.064 0.000 1.049 46 K CA 1.530 57.836 56.287 0.033 0.000 0.933 46 K CB -0.031 32.488 32.500 0.031 0.000 0.717 46 K HN 0.829 nan 8.250 nan 0.000 0.442 47 I N -3.264 117.228 120.570 -0.129 0.000 2.969 47 I HA 0.403 4.574 4.170 0.002 0.000 0.307 47 I C -1.052 175.059 176.117 -0.010 0.000 1.149 47 I CA -1.029 60.186 61.300 -0.142 0.000 1.008 47 I CB 2.632 40.425 38.000 -0.344 0.000 1.232 47 I HN -0.299 nan 8.210 nan 0.000 0.435 48 S N 2.163 117.921 115.700 0.097 0.000 2.542 48 S HA 0.490 4.961 4.470 0.002 0.000 0.293 48 S C -0.683 174.047 174.600 0.218 0.000 1.089 48 S CA -0.981 57.305 58.200 0.143 0.000 0.961 48 S CB 1.921 65.165 63.200 0.072 0.000 1.062 48 S HN 0.526 nan 8.310 nan 0.000 0.483 49 K N 1.825 122.301 120.400 0.127 0.000 2.355 49 K HA 0.398 4.719 4.320 0.002 0.000 0.270 49 K C -0.018 176.526 176.600 -0.093 0.000 1.003 49 K CA -0.003 56.213 56.287 -0.118 0.000 0.957 49 K CB 0.229 32.613 32.500 -0.194 0.000 0.939 49 K HN 0.614 nan 8.250 nan 0.000 0.482 50 I N -2.216 118.261 120.570 -0.155 0.000 3.002 50 I HA 0.598 4.768 4.170 0.002 0.000 0.310 50 I C 0.224 176.273 176.117 -0.112 0.000 1.087 50 I CA -1.175 60.065 61.300 -0.100 0.000 1.017 50 I CB 1.907 39.864 38.000 -0.072 0.000 1.226 50 I HN 0.548 nan 8.210 nan 0.000 0.443 51 G N 1.424 110.175 108.800 -0.082 0.000 2.547 51 G HA2 0.501 4.462 3.960 0.002 0.000 0.291 51 G HA3 0.501 4.462 3.960 0.002 0.000 0.291 51 G C -1.761 173.088 174.900 -0.084 0.000 1.211 51 G CA -1.254 43.798 45.100 -0.080 0.000 0.950 51 G HN 0.638 nan 8.290 nan 0.000 0.504 52 P HA -0.014 nan 4.420 nan 0.000 0.236 52 P C 1.121 178.371 177.300 -0.084 0.000 1.177 52 P CA 0.667 63.718 63.100 -0.082 0.000 0.773 52 P CB 0.377 32.033 31.700 -0.072 0.000 0.878 53 E N -0.099 120.056 120.200 -0.076 0.000 2.478 53 E HA -0.088 4.263 4.350 0.002 0.000 0.198 53 E C 0.405 176.943 176.600 -0.102 0.000 1.046 53 E CA 0.341 56.695 56.400 -0.077 0.000 0.870 53 E CB -0.906 28.760 29.700 -0.056 0.000 0.818 53 E HN 0.152 nan 8.360 nan 0.000 0.527 54 N N 2.400 121.038 118.700 -0.104 0.000 2.500 54 N HA 0.095 4.835 4.740 0.002 0.000 0.236 54 N C -1.816 173.583 175.510 -0.186 0.000 1.022 54 N CA -1.912 51.065 53.050 -0.122 0.000 0.935 54 N CB 1.453 39.914 38.487 -0.044 0.000 1.147 54 N HN -0.104 nan 8.380 nan 0.000 0.512 55 P HA 0.050 nan 4.420 nan 0.000 0.255 55 P C -0.299 176.811 177.300 -0.318 0.000 1.248 55 P CA 0.197 63.094 63.100 -0.338 0.000 0.807 55 P CB 0.136 31.618 31.700 -0.362 0.000 1.150 56 Y N 0.747 121.062 120.300 0.026 0.000 2.260 56 Y HA 0.439 4.990 4.550 0.001 0.000 0.339 56 Y C 1.276 177.198 175.900 0.036 0.000 1.317 56 Y CA -0.271 57.859 58.100 0.050 0.000 1.514 56 Y CB 0.259 38.776 38.460 0.095 0.000 1.382 56 Y HN -0.084 nan 8.280 nan 0.000 0.581 57 N N -1.411 117.438 118.700 0.248 0.000 3.340 57 N HA 0.207 4.948 4.740 0.002 0.000 0.234 57 N C -2.085 173.502 175.510 0.129 0.000 1.196 57 N CA -0.319 52.820 53.050 0.148 0.000 0.958 57 N CB 1.725 40.256 38.487 0.073 0.000 1.608 57 N HN 0.634 nan 8.380 nan 0.000 0.515 58 T N 2.370 116.988 114.554 0.106 0.000 2.916 58 T HA 0.501 4.852 4.350 0.002 0.000 0.298 58 T C -2.777 171.892 174.700 -0.051 0.000 1.031 58 T CA -0.771 61.348 62.100 0.032 0.000 0.993 58 T CB 2.239 71.105 68.868 -0.004 0.000 1.045 58 T HN 0.290 nan 8.240 nan 0.000 0.454 59 P HA 0.386 nan 4.420 nan 0.000 0.272 59 P C -0.928 176.160 177.300 -0.354 0.000 1.240 59 P CA -0.412 62.421 63.100 -0.444 0.000 0.791 59 P CB 0.554 31.764 31.700 -0.816 0.000 0.978 60 V N -1.716 117.964 119.914 -0.390 0.000 3.216 60 V HA 0.904 5.025 4.120 0.002 0.000 0.302 60 V C -1.172 174.975 176.094 0.088 0.000 1.286 60 V CA -0.943 61.294 62.300 -0.106 0.000 1.048 60 V CB 1.855 33.649 31.823 -0.049 0.000 1.081 60 V HN 0.627 nan 8.190 nan 0.000 0.442 61 F N -1.102 118.772 119.950 -0.126 0.000 2.842 61 F HA 0.970 5.498 4.527 0.002 0.000 0.319 61 F C -0.665 175.147 175.800 0.019 0.000 1.159 61 F CA -0.966 57.012 58.000 -0.037 0.000 0.902 61 F CB 0.591 39.645 39.000 0.090 0.000 1.311 61 F HN 1.120 nan 8.300 nan 0.000 0.453 62 A N 1.834 124.711 122.820 0.096 0.000 2.324 62 A HA 0.902 5.223 4.320 0.002 0.000 0.330 62 A C -0.519 177.283 177.584 0.363 0.000 1.165 62 A CA -0.559 51.544 52.037 0.109 0.000 0.813 62 A CB 0.700 19.692 19.000 -0.013 0.000 1.197 62 A HN 1.242 nan 8.150 nan 0.000 0.484 63 I N -1.644 119.109 120.570 0.305 0.000 3.206 63 I HA 0.684 4.855 4.170 0.002 0.000 0.313 63 I C -0.758 175.404 176.117 0.076 0.000 1.103 63 I CA -1.268 60.175 61.300 0.239 0.000 0.985 63 I CB 1.935 40.015 38.000 0.133 0.000 1.240 63 I HN 0.227 nan 8.210 nan 0.000 0.464 64 K N 2.378 122.696 120.400 -0.137 0.000 2.265 64 K HA 0.377 4.697 4.320 0.002 0.000 0.267 64 K C -0.973 175.502 176.600 -0.207 0.000 0.994 64 K CA -0.504 55.584 56.287 -0.332 0.000 0.860 64 K CB 1.708 33.937 32.500 -0.452 0.000 1.099 64 K HN 0.533 nan 8.250 nan 0.000 0.448 65 K N 3.765 124.050 120.400 -0.192 0.000 2.315 65 K HA 0.025 4.346 4.320 0.002 0.000 0.291 65 K C 0.073 176.582 176.600 -0.150 0.000 1.074 65 K CA -0.120 56.081 56.287 -0.142 0.000 0.936 65 K CB 0.405 32.838 32.500 -0.112 0.000 1.049 65 K HN 0.430 nan 8.250 nan 0.000 0.471 66 K N 2.703 123.022 120.400 -0.135 0.000 2.586 66 K HA -0.195 4.126 4.320 0.002 0.000 0.280 66 K C 0.142 176.682 176.600 -0.100 0.000 0.972 66 K CA 0.707 56.923 56.287 -0.118 0.000 1.040 66 K CB 0.265 32.703 32.500 -0.104 0.000 0.870 66 K HN 0.782 nan 8.250 nan 0.000 0.497 67 D N -0.274 120.071 120.400 -0.091 0.000 2.705 67 D HA -0.192 4.449 4.640 0.002 0.000 0.187 67 D C -0.972 175.280 176.300 -0.080 0.000 1.015 67 D CA 2.063 56.019 54.000 -0.072 0.000 1.030 67 D CB -0.771 39.997 40.800 -0.054 0.000 1.100 67 D HN 0.590 nan 8.370 nan 0.000 0.439 68 S N -2.345 113.292 115.700 -0.105 0.000 2.599 68 S HA 0.554 5.025 4.470 0.002 0.000 0.294 68 S C 1.070 175.576 174.600 -0.157 0.000 1.094 68 S CA -0.049 58.087 58.200 -0.107 0.000 0.931 68 S CB 1.776 64.922 63.200 -0.090 0.000 1.093 68 S HN 0.282 nan 8.310 nan 0.000 0.488 69 T N -0.534 113.943 114.554 -0.130 0.000 3.043 69 T HA 0.120 4.471 4.350 0.002 0.000 0.263 69 T C 0.302 174.898 174.700 -0.174 0.000 1.094 69 T CA 0.299 62.302 62.100 -0.161 0.000 1.127 69 T CB -0.177 68.654 68.868 -0.061 0.000 0.905 69 T HN 0.274 nan 8.240 nan 0.000 0.490 70 K N 1.956 122.298 120.400 -0.097 0.000 2.430 70 K HA 0.042 4.363 4.320 0.002 0.000 0.280 70 K C -0.757 175.814 176.600 -0.050 0.000 1.063 70 K CA 0.133 56.406 56.287 -0.023 0.000 1.071 70 K CB 0.022 32.505 32.500 -0.029 0.000 0.899 70 K HN 0.487 nan 8.250 nan 0.000 0.473 71 W N 2.468 123.740 121.300 -0.047 0.000 2.272 71 W HA 0.206 4.867 4.660 0.001 0.000 0.318 71 W C 1.127 177.605 176.519 -0.069 0.000 1.255 71 W CA -0.263 57.051 57.345 -0.051 0.000 1.200 71 W CB 0.636 30.070 29.460 -0.043 0.000 1.170 71 W HN 0.360 nan 8.180 nan 0.000 0.549 72 R N 3.704 124.298 120.500 0.157 0.000 2.407 72 R HA 0.229 4.570 4.340 0.002 0.000 0.303 72 R C -0.031 176.276 176.300 0.011 0.000 0.981 72 R CA -0.813 55.311 56.100 0.040 0.000 0.905 72 R CB 0.909 31.192 30.300 -0.027 0.000 1.099 72 R HN 0.297 nan 8.270 nan 0.000 0.459 73 K N 4.251 124.625 120.400 -0.044 0.000 2.249 73 K HA 0.187 4.508 4.320 0.002 0.000 0.280 73 K C -1.311 175.177 176.600 -0.187 0.000 1.033 73 K CA -0.374 55.845 56.287 -0.113 0.000 0.946 73 K CB 0.793 33.232 32.500 -0.102 0.000 1.005 73 K HN 0.336 nan 8.250 nan 0.000 0.469 74 L N 4.418 125.422 121.223 -0.366 0.000 2.431 74 L HA 0.416 4.757 4.340 0.002 0.000 0.266 74 L C -1.527 175.053 176.870 -0.482 0.000 0.978 74 L CA -0.714 53.845 54.840 -0.469 0.000 0.822 74 L CB 2.016 43.631 42.059 -0.739 0.000 1.310 74 L HN 0.325 nan 8.230 nan 0.000 0.409 75 V N 2.562 122.323 119.914 -0.256 0.000 2.715 75 V HA 0.457 4.578 4.120 0.002 0.000 0.310 75 V C -0.786 175.234 176.094 -0.123 0.000 1.054 75 V CA -0.684 61.424 62.300 -0.320 0.000 0.928 75 V CB 1.906 33.273 31.823 -0.761 0.000 1.007 75 V HN 0.736 nan 8.190 nan 0.000 0.437 76 D N 1.774 122.138 120.400 -0.061 0.000 2.564 76 D HA 0.297 4.938 4.640 0.002 0.000 0.226 76 D C 0.349 176.660 176.300 0.017 0.000 1.149 76 D CA -0.248 53.843 54.000 0.151 0.000 0.994 76 D CB 0.023 41.016 40.800 0.323 0.000 1.029 76 D HN 0.363 nan 8.370 nan 0.000 0.517 77 F N 1.164 121.243 119.950 0.216 0.000 2.816 77 F HA 0.153 4.681 4.527 0.002 0.000 0.302 77 F C 2.137 178.057 175.800 0.200 0.000 1.178 77 F CA 0.075 58.196 58.000 0.202 0.000 1.421 77 F CB -0.089 39.062 39.000 0.251 0.000 1.114 77 F HN 0.218 nan 8.300 nan 0.000 0.573 78 R N 0.196 120.877 120.500 0.302 0.000 2.119 78 R HA -0.198 4.143 4.340 0.002 0.000 0.246 78 R C 1.977 178.375 176.300 0.164 0.000 1.146 78 R CA 1.643 57.858 56.100 0.193 0.000 0.962 78 R CB -0.233 30.110 30.300 0.072 0.000 0.863 78 R HN 0.254 nan 8.270 nan 0.000 0.442 79 E N 0.397 120.698 120.200 0.169 0.000 2.076 79 E HA -0.136 4.215 4.350 0.002 0.000 0.190 79 E C 2.002 178.699 176.600 0.161 0.000 0.979 79 E CA 0.600 57.081 56.400 0.134 0.000 0.807 79 E CB -0.260 29.510 29.700 0.117 0.000 0.761 79 E HN 0.134 nan 8.360 nan 0.000 0.454 80 L N 2.289 123.663 121.223 0.251 0.000 1.994 80 L HA -0.175 4.166 4.340 0.002 0.000 0.208 80 L C 1.636 178.706 176.870 0.334 0.000 1.071 80 L CA 1.688 56.696 54.840 0.280 0.000 0.745 80 L CB -0.873 41.416 42.059 0.383 0.000 0.892 80 L HN 0.000 nan 8.230 nan 0.000 0.431 81 N N 0.257 119.180 118.700 0.371 0.000 2.060 81 N HA -0.239 4.502 4.740 0.002 0.000 0.195 81 N C 1.711 177.292 175.510 0.120 0.000 1.028 81 N CA 1.757 54.951 53.050 0.239 0.000 0.861 81 N CB -0.375 38.226 38.487 0.189 0.000 1.029 81 N HN 0.445 nan 8.380 nan 0.000 0.428 82 K N 0.430 120.891 120.400 0.102 0.000 2.280 82 K HA -0.004 4.317 4.320 0.002 0.000 0.202 82 K C 1.676 178.288 176.600 0.019 0.000 1.047 82 K CA 0.774 57.085 56.287 0.040 0.000 0.942 82 K CB 0.019 32.539 32.500 0.033 0.000 0.739 82 K HN 0.238 nan 8.250 nan 0.000 0.457 83 R N 0.078 120.608 120.500 0.051 0.000 2.290 83 R HA 0.072 4.413 4.340 0.002 0.000 0.197 83 R C 0.253 176.574 176.300 0.034 0.000 0.913 83 R CA 0.165 56.272 56.100 0.012 0.000 1.040 83 R CB 0.523 30.811 30.300 -0.020 0.000 0.992 83 R HN -0.039 nan 8.270 nan 0.000 0.500 84 T N 2.786 117.407 114.554 0.112 0.000 2.884 84 T HA 0.037 4.388 4.350 0.002 0.000 0.298 84 T C 0.193 174.815 174.700 -0.130 0.000 0.998 84 T CA -0.438 61.741 62.100 0.132 0.000 1.124 84 T CB 1.165 70.220 68.868 0.312 0.000 0.931 84 T HN 0.232 nan 8.240 nan 0.000 0.531 85 Q N 2.655 122.319 119.800 -0.227 0.000 2.539 85 Q HA 0.062 4.402 4.340 0.002 0.000 0.268 85 Q C -0.797 174.733 176.000 -0.785 0.000 1.109 85 Q CA -0.128 55.409 55.803 -0.444 0.000 0.968 85 Q CB 0.451 28.942 28.738 -0.413 0.000 1.309 85 Q HN 0.460 nan 8.270 nan 0.000 0.497 86 D N 0.512 120.411 120.400 -0.834 0.000 2.253 86 D HA 0.215 4.856 4.640 0.002 0.000 0.249 86 D C -0.673 174.973 176.300 -1.090 0.000 1.049 86 D CA -0.286 53.190 54.000 -0.872 0.000 0.929 86 D CB 0.639 41.044 40.800 -0.659 0.000 1.176 86 D HN 0.480 nan 8.370 nan 0.000 0.437 87 F N 0.823 120.648 119.950 -0.209 0.000 2.975 87 F HA 0.186 4.714 4.527 0.001 0.000 0.311 87 F C 0.478 176.429 175.800 0.252 0.000 1.239 87 F CA -0.784 57.270 58.000 0.090 0.000 1.282 87 F CB -0.250 38.758 39.000 0.015 0.000 1.071 87 F HN 0.251 nan 8.300 nan 0.000 0.516 94 I N -0.829 119.849 120.570 0.180 0.000 2.525 94 I HA 0.701 4.872 4.170 0.002 0.000 0.301 94 I C -1.955 174.297 176.117 0.224 0.000 0.992 94 I CA -2.332 59.083 61.300 0.192 0.000 1.162 94 I CB 1.936 40.064 38.000 0.214 0.000 1.332 94 I HN 0.289 nan 8.210 nan 0.000 0.458 95 P HA 0.050 nan 4.420 nan 0.000 0.267 95 P C -0.776 176.559 177.300 0.057 0.000 1.205 95 P CA 0.211 63.381 63.100 0.117 0.000 0.765 95 P CB 0.376 32.123 31.700 0.079 0.000 0.828 96 H N 5.232 124.267 119.070 -0.058 0.000 3.091 96 H HA 0.088 4.645 4.556 0.002 0.000 0.289 96 H C -1.409 173.789 175.328 -0.218 0.000 0.995 96 H CA -0.772 55.116 56.048 -0.267 0.000 1.461 96 H CB 0.018 29.626 29.762 -0.256 0.000 1.510 96 H HN 0.262 nan 8.280 nan 0.000 0.546 97 P HA 0.069 nan 4.420 nan 0.000 0.271 97 P C 0.292 177.416 177.300 -0.294 0.000 1.380 97 P CA -0.064 62.834 63.100 -0.336 0.000 0.992 97 P CB 0.819 32.328 31.700 -0.319 0.000 1.230 98 A N 4.435 127.188 122.820 -0.112 0.000 1.997 98 A HA -0.165 4.156 4.320 0.002 0.000 0.221 98 A C 2.313 179.834 177.584 -0.105 0.000 1.172 98 A CA 2.065 54.066 52.037 -0.061 0.000 0.645 98 A CB -1.529 17.456 19.000 -0.025 0.000 0.813 98 A HN 0.524 nan 8.150 nan 0.000 0.454 99 G N -0.430 108.304 108.800 -0.109 0.000 2.462 99 G HA2 -0.169 3.792 3.960 0.002 0.000 0.220 99 G HA3 -0.169 3.792 3.960 0.002 0.000 0.220 99 G C 1.392 176.216 174.900 -0.128 0.000 1.121 99 G CA 1.116 46.155 45.100 -0.101 0.000 0.758 99 G HN 0.460 nan 8.290 nan 0.000 0.559 100 L N 1.596 122.719 121.223 -0.166 0.000 2.021 100 L HA -0.171 4.170 4.340 0.002 0.000 0.215 100 L C 2.986 179.737 176.870 -0.198 0.000 1.074 100 L CA 2.685 57.422 54.840 -0.171 0.000 0.760 100 L CB -0.459 41.463 42.059 -0.228 0.000 0.889 100 L HN 0.495 nan 8.230 nan 0.000 0.433 101 K N -0.993 119.279 120.400 -0.213 0.000 2.280 101 K HA -0.181 4.140 4.320 0.002 0.000 0.202 101 K C 1.309 177.744 176.600 -0.276 0.000 1.047 101 K CA 1.490 57.604 56.287 -0.288 0.000 0.942 101 K CB -0.382 31.960 32.500 -0.262 0.000 0.739 101 K HN 0.261 nan 8.250 nan 0.000 0.457 102 K N 1.095 121.380 120.400 -0.191 0.000 2.577 102 K HA 0.139 4.460 4.320 0.002 0.000 0.210 102 K C -0.507 176.006 176.600 -0.145 0.000 1.048 102 K CA -0.102 56.094 56.287 -0.152 0.000 1.188 102 K CB 0.438 32.877 32.500 -0.101 0.000 0.910 102 K HN -0.013 nan 8.250 nan 0.000 0.483 103 K N 0.693 120.982 120.400 -0.185 0.000 2.138 103 K HA 0.210 4.531 4.320 0.002 0.000 0.263 103 K C 0.536 177.027 176.600 -0.183 0.000 0.965 103 K CA -0.320 55.872 56.287 -0.157 0.000 0.868 103 K CB 1.645 34.061 32.500 -0.141 0.000 1.083 103 K HN -0.089 nan 8.250 nan 0.000 0.443 104 K N 0.611 120.931 120.400 -0.134 0.000 2.057 104 K HA -0.023 4.298 4.320 0.002 0.000 0.207 104 K C 0.098 176.626 176.600 -0.120 0.000 1.049 104 K CA 1.095 57.321 56.287 -0.102 0.000 0.931 104 K CB 0.141 32.603 32.500 -0.062 0.000 0.714 104 K HN 0.364 nan 8.250 nan 0.000 0.440 105 S N 0.260 115.806 115.700 -0.257 0.000 2.614 105 S HA 0.351 4.822 4.470 0.002 0.000 0.275 105 S C -0.888 173.473 174.600 -0.398 0.000 1.161 105 S CA -0.917 57.005 58.200 -0.463 0.000 0.969 105 S CB 2.376 65.219 63.200 -0.595 0.000 1.059 105 S HN -0.119 nan 8.310 nan 0.000 0.482 106 V N 2.279 122.015 119.914 -0.297 0.000 2.881 106 V HA 0.790 4.911 4.120 0.002 0.000 0.316 106 V C -0.056 176.058 176.094 0.033 0.000 1.070 106 V CA -0.526 61.738 62.300 -0.060 0.000 0.976 106 V CB 2.264 34.062 31.823 -0.041 0.000 1.038 106 V HN 0.904 nan 8.190 nan 0.000 0.446 107 T N 1.608 116.258 114.554 0.159 0.000 2.909 107 T HA 0.639 4.990 4.350 0.002 0.000 0.299 107 T C -0.764 174.012 174.700 0.126 0.000 1.073 107 T CA -0.426 61.767 62.100 0.154 0.000 0.999 107 T CB 1.939 70.901 68.868 0.157 0.000 1.098 107 T HN 0.409 nan 8.240 nan 0.000 0.477 108 V N 3.165 123.143 119.914 0.106 0.000 2.732 108 V HA 0.709 4.830 4.120 0.002 0.000 0.310 108 V C -0.544 175.497 176.094 -0.090 0.000 1.053 108 V CA -0.888 61.379 62.300 -0.056 0.000 0.957 108 V CB 1.563 33.406 31.823 0.034 0.000 1.018 108 V HN 0.688 nan 8.190 nan 0.000 0.452 109 L N 1.716 122.822 121.223 -0.195 0.000 2.445 109 L HA 0.492 4.833 4.340 0.002 0.000 0.262 109 L C -1.291 175.479 176.870 -0.165 0.000 0.974 109 L CA -0.570 54.184 54.840 -0.145 0.000 0.822 109 L CB 2.427 44.408 42.059 -0.130 0.000 1.339 109 L HN 0.616 nan 8.230 nan 0.000 0.409 110 D N 1.578 121.897 120.400 -0.135 0.000 2.441 110 D HA 0.251 4.892 4.640 0.002 0.000 0.221 110 D C 0.555 176.757 176.300 -0.162 0.000 1.156 110 D CA -0.314 53.604 54.000 -0.136 0.000 0.896 110 D CB 1.267 41.993 40.800 -0.123 0.000 1.028 110 D HN 0.314 nan 8.370 nan 0.000 0.509 111 V N 1.969 121.771 119.914 -0.186 0.000 3.331 111 V HA 0.418 4.539 4.120 0.002 0.000 0.332 111 V C 1.639 177.450 176.094 -0.471 0.000 1.341 111 V CA 0.353 62.503 62.300 -0.250 0.000 1.218 111 V CB 0.234 31.946 31.823 -0.186 0.000 1.152 111 V HN 0.433 nan 8.190 nan 0.000 0.445 112 G N 1.053 109.595 108.800 -0.431 0.000 2.471 112 G HA2 -0.164 3.797 3.960 0.002 0.000 0.219 112 G HA3 -0.164 3.797 3.960 0.002 0.000 0.219 112 G C 0.834 175.301 174.900 -0.722 0.000 1.125 112 G CA 0.948 45.633 45.100 -0.690 0.000 0.775 112 G HN 0.606 nan 8.290 nan 0.000 0.548 113 D N 1.102 121.262 120.400 -0.401 0.000 2.221 113 D HA -0.018 4.623 4.640 0.002 0.000 0.204 113 D C 2.608 178.837 176.300 -0.118 0.000 0.982 113 D CA 1.074 54.934 54.000 -0.234 0.000 0.857 113 D CB -0.081 40.611 40.800 -0.181 0.000 0.934 113 D HN 0.351 nan 8.370 nan 0.000 0.475 114 A N 0.107 122.718 122.820 -0.348 0.000 2.067 114 A HA -0.179 4.142 4.320 0.002 0.000 0.219 114 A C 1.392 178.796 177.584 -0.300 0.000 1.158 114 A CA 0.790 52.657 52.037 -0.284 0.000 0.661 114 A CB -0.797 17.864 19.000 -0.564 0.000 0.801 114 A HN 0.212 nan 8.150 nan 0.000 0.452 115 Y N 0.265 120.384 120.300 -0.303 0.000 2.151 115 Y HA -0.282 4.269 4.550 0.001 0.000 0.284 115 Y C 2.176 178.066 175.900 -0.017 0.000 1.166 115 Y CA 0.820 58.786 58.100 -0.222 0.000 1.163 115 Y CB -1.724 36.661 38.460 -0.125 0.000 0.974 115 Y HN 0.598 nan 8.280 nan 0.000 0.511 116 F N 0.309 120.316 119.950 0.094 0.000 2.154 116 F HA -0.228 4.300 4.527 0.002 0.000 0.301 116 F C 2.114 177.970 175.800 0.094 0.000 1.087 116 F CA 1.291 59.355 58.000 0.107 0.000 1.274 116 F CB -1.511 37.529 39.000 0.066 0.000 1.009 116 F HN -0.109 nan 8.300 nan 0.000 0.485 117 S N 0.275 115.311 115.700 -1.107 0.000 2.402 117 S HA -0.107 4.364 4.470 0.002 0.000 0.233 117 S C 0.908 175.336 174.600 -0.287 0.000 1.030 117 S CA 1.081 58.731 58.200 -0.916 0.000 1.003 117 S CB -0.789 62.046 63.200 -0.608 0.000 0.813 117 S HN 0.201 nan 8.310 nan 0.000 0.477 118 V N 4.372 124.228 119.914 -0.096 0.000 2.481 118 V HA 0.323 4.444 4.120 0.002 0.000 0.286 118 V C -2.111 174.007 176.094 0.040 0.000 1.042 118 V CA -2.273 60.039 62.300 0.020 0.000 0.928 118 V CB 1.258 33.148 31.823 0.113 0.000 0.986 118 V HN 0.140 nan 8.190 nan 0.000 0.462 119 P HA 0.263 nan 4.420 nan 0.000 0.277 119 P C -0.959 176.385 177.300 0.074 0.000 1.240 119 P CA -0.459 62.678 63.100 0.061 0.000 0.798 119 P CB 1.637 33.366 31.700 0.048 0.000 0.979 120 L N 2.051 123.327 121.223 0.088 0.000 2.309 120 L HA 0.407 4.748 4.340 0.002 0.000 0.282 120 L C -0.045 176.882 176.870 0.094 0.000 1.036 120 L CA -0.544 54.348 54.840 0.088 0.000 0.806 120 L CB 0.492 42.602 42.059 0.085 0.000 1.220 120 L HN 0.274 nan 8.230 nan 0.000 0.429 121 D N 2.429 122.889 120.400 0.100 0.000 2.586 121 D HA -0.097 4.544 4.640 0.002 0.000 0.234 121 D C 1.201 177.575 176.300 0.124 0.000 1.132 121 D CA 1.073 55.138 54.000 0.108 0.000 0.860 121 D CB 0.884 41.755 40.800 0.119 0.000 1.159 121 D HN 0.757 nan 8.370 nan 0.000 0.490 122 E N 2.544 122.798 120.200 0.089 0.000 2.097 122 E HA -0.298 4.053 4.350 0.002 0.000 0.196 122 E C 0.830 177.464 176.600 0.057 0.000 1.000 122 E CA 1.356 57.796 56.400 0.067 0.000 0.804 122 E CB -0.155 29.574 29.700 0.050 0.000 0.740 122 E HN 0.522 nan 8.360 nan 0.000 0.454 123 D N -0.613 119.838 120.400 0.084 0.000 2.350 123 D HA -0.078 4.563 4.640 0.002 0.000 0.216 123 D C 1.177 177.510 176.300 0.056 0.000 0.968 123 D CA 0.636 54.676 54.000 0.067 0.000 0.894 123 D CB -0.037 40.831 40.800 0.112 0.000 0.909 123 D HN 0.216 nan 8.370 nan 0.000 0.520 124 F N 1.353 121.274 119.950 -0.047 0.000 2.530 124 F HA 0.118 4.646 4.527 0.002 0.000 0.292 124 F C 2.117 177.811 175.800 -0.176 0.000 1.109 124 F CA 0.152 58.127 58.000 -0.041 0.000 1.450 124 F CB 0.177 39.209 39.000 0.053 0.000 1.114 124 F HN -0.266 nan 8.300 nan 0.000 0.560 125 R N 1.070 121.535 120.500 -0.058 0.000 2.133 125 R HA -0.241 4.100 4.340 0.002 0.000 0.247 125 R C 2.230 178.425 176.300 -0.175 0.000 1.151 125 R CA 2.008 58.063 56.100 -0.074 0.000 0.971 125 R CB -0.680 29.631 30.300 0.018 0.000 0.866 125 R HN 0.393 nan 8.270 nan 0.000 0.447 126 K N 0.023 120.219 120.400 -0.341 0.000 2.103 126 K HA -0.189 4.132 4.320 0.002 0.000 0.207 126 K C 1.224 177.685 176.600 -0.231 0.000 1.048 126 K CA 1.637 57.764 56.287 -0.267 0.000 0.930 126 K CB -0.426 31.878 32.500 -0.326 0.000 0.716 126 K HN 0.213 nan 8.250 nan 0.000 0.444 127 Y N 2.638 122.705 120.300 -0.389 0.000 2.632 127 Y HA -0.043 4.508 4.550 0.001 0.000 0.301 127 Y C 2.210 177.926 175.900 -0.306 0.000 1.172 127 Y CA 1.037 58.780 58.100 -0.594 0.000 1.328 127 Y CB -0.728 37.098 38.460 -1.057 0.000 1.016 127 Y HN 0.372 nan 8.280 nan 0.000 0.529 128 T N -3.034 111.500 114.554 -0.034 0.000 3.086 128 T HA 0.466 4.816 4.350 0.002 0.000 0.250 128 T C 0.923 175.849 174.700 0.377 0.000 1.074 128 T CA 0.026 62.234 62.100 0.180 0.000 0.988 128 T CB -0.469 68.498 68.868 0.164 0.000 0.988 128 T HN 0.191 nan 8.240 nan 0.000 0.530 129 A N 2.027 125.006 122.820 0.265 0.000 2.561 129 A HA 0.485 4.806 4.320 0.002 0.000 0.251 129 A C 0.031 177.802 177.584 0.312 0.000 1.062 129 A CA -0.279 51.910 52.037 0.253 0.000 0.761 129 A CB -0.876 18.227 19.000 0.171 0.000 0.986 129 A HN 0.762 nan 8.150 nan 0.000 0.510 130 F N 0.310 120.317 119.950 0.095 0.000 2.664 130 F HA 0.923 5.450 4.527 0.001 0.000 0.329 130 F C -0.243 175.572 175.800 0.025 0.000 1.090 130 F CA -1.013 57.010 58.000 0.037 0.000 0.978 130 F CB 1.254 40.271 39.000 0.029 0.000 1.378 130 F HN 0.320 nan 8.300 nan 0.000 0.495 131 T N 1.753 116.305 114.554 -0.003 0.000 2.933 131 T HA 0.568 4.919 4.350 0.002 0.000 0.305 131 T C -0.957 173.727 174.700 -0.028 0.000 1.092 131 T CA -0.500 61.521 62.100 -0.131 0.000 1.008 131 T CB 1.716 70.515 68.868 -0.115 0.000 1.102 131 T HN 0.612 nan 8.240 nan 0.000 0.469 132 I N 4.869 125.403 120.570 -0.061 0.000 2.312 132 I HA 0.341 4.512 4.170 0.002 0.000 0.290 132 I C -2.040 174.041 176.117 -0.059 0.000 1.008 132 I CA -2.285 59.004 61.300 -0.018 0.000 1.226 132 I CB 1.464 39.475 38.000 0.020 0.000 1.371 132 I HN 0.303 nan 8.210 nan 0.000 0.468 133 P HA 0.155 nan 4.420 nan 0.000 0.276 133 P C -0.746 176.525 177.300 -0.049 0.000 1.244 133 P CA -0.367 62.701 63.100 -0.054 0.000 0.801 133 P CB 1.453 33.125 31.700 -0.046 0.000 1.006 134 S N 1.237 116.909 115.700 -0.046 0.000 2.482 134 S HA 0.476 4.947 4.470 0.002 0.000 0.303 134 S C 0.241 174.821 174.600 -0.035 0.000 1.091 134 S CA -0.966 57.209 58.200 -0.043 0.000 1.057 134 S CB 0.331 63.504 63.200 -0.045 0.000 1.031 134 S HN 0.289 nan 8.310 nan 0.000 0.485 135 I N 3.168 123.718 120.570 -0.033 0.000 2.752 135 I HA 0.000 4.171 4.170 0.002 0.000 0.289 135 I C 1.205 177.308 176.117 -0.023 0.000 1.197 135 I CA 0.396 61.681 61.300 -0.026 0.000 1.432 135 I CB -0.350 37.635 38.000 -0.025 0.000 1.359 135 I HN 0.977 nan 8.210 nan 0.000 0.571 136 N N 4.824 123.513 118.700 -0.019 0.000 2.753 136 N HA -0.263 4.478 4.740 0.002 0.000 0.251 136 N C -0.020 175.478 175.510 -0.020 0.000 1.097 136 N CA 1.072 54.112 53.050 -0.017 0.000 0.786 136 N CB -1.067 37.411 38.487 -0.015 0.000 1.137 136 N HN 0.809 nan 8.380 nan 0.000 0.566 137 N N -0.464 118.221 118.700 -0.024 0.000 2.707 137 N HA -0.233 4.508 4.740 0.002 0.000 0.253 137 N C 0.248 175.740 175.510 -0.029 0.000 0.998 137 N CA 1.363 54.396 53.050 -0.028 0.000 0.751 137 N CB -0.808 37.663 38.487 -0.025 0.000 0.920 137 N HN 0.708 nan 8.380 nan 0.000 0.539 138 E N -0.762 119.420 120.200 -0.029 0.000 2.230 138 E HA 0.001 4.352 4.350 0.002 0.000 0.192 138 E C 0.234 176.814 176.600 -0.034 0.000 0.987 138 E CA 0.781 57.164 56.400 -0.028 0.000 0.841 138 E CB 0.286 29.971 29.700 -0.025 0.000 0.783 138 E HN 0.272 nan 8.360 nan 0.000 0.481 139 T N 1.701 116.231 114.554 -0.039 0.000 2.885 139 T HA 0.361 4.712 4.350 0.002 0.000 0.285 139 T C -2.483 172.183 174.700 -0.056 0.000 1.019 139 T CA -1.612 60.460 62.100 -0.048 0.000 1.010 139 T CB 1.979 70.817 68.868 -0.051 0.000 1.022 139 T HN -0.174 nan 8.240 nan 0.000 0.466 140 P HA 0.354 nan 4.420 nan 0.000 0.275 140 P C 0.104 177.348 177.300 -0.094 0.000 1.266 140 P CA -0.383 62.671 63.100 -0.076 0.000 0.793 140 P CB 0.308 31.959 31.700 -0.082 0.000 1.074 141 G N 0.250 108.988 108.800 -0.104 0.000 2.483 141 G HA2 0.332 4.293 3.960 0.002 0.000 0.248 141 G HA3 0.332 4.293 3.960 0.002 0.000 0.248 141 G C -0.264 174.524 174.900 -0.185 0.000 1.248 141 G CA -0.550 44.474 45.100 -0.126 0.000 0.838 141 G HN 0.388 nan 8.290 nan 0.000 0.566 142 I N 2.963 123.401 120.570 -0.220 0.000 2.278 142 I HA 0.170 4.341 4.170 0.002 0.000 0.296 142 I C 0.568 176.347 176.117 -0.564 0.000 1.121 142 I CA -0.504 60.578 61.300 -0.364 0.000 1.267 142 I CB 0.142 37.963 38.000 -0.298 0.000 1.447 142 I HN 0.177 nan 8.210 nan 0.000 0.509 143 R N 5.413 125.587 120.500 -0.544 0.000 2.438 143 R HA 0.468 4.809 4.340 0.002 0.000 0.287 143 R C -1.120 174.729 176.300 -0.750 0.000 1.077 143 R CA -0.199 55.573 56.100 -0.546 0.000 1.034 143 R CB 0.893 31.000 30.300 -0.323 0.000 0.993 143 R HN 0.379 nan 8.270 nan 0.000 0.459 144 Y N -0.437 119.513 120.300 -0.583 0.000 2.655 144 Y HA 0.253 4.804 4.550 0.001 0.000 0.336 144 Y C -0.079 175.661 175.900 -0.266 0.000 1.154 144 Y CA -0.941 56.878 58.100 -0.467 0.000 1.055 144 Y CB 1.906 39.971 38.460 -0.659 0.000 1.295 144 Y HN 0.506 nan 8.280 nan 0.000 0.465 145 Q N -0.274 119.653 119.800 0.212 0.000 2.462 145 Q HA 0.515 4.856 4.340 0.002 0.000 0.285 145 Q C -2.212 173.957 176.000 0.282 0.000 1.035 145 Q CA -1.058 54.919 55.803 0.289 0.000 0.799 145 Q CB 2.225 31.052 28.738 0.149 0.000 1.452 145 Q HN 0.635 nan 8.270 nan 0.000 0.404 146 Y N 1.254 121.677 120.300 0.205 0.000 2.304 146 Y HA 0.223 4.773 4.550 0.001 0.000 0.327 146 Y C 0.553 176.499 175.900 0.077 0.000 1.209 146 Y CA 0.526 58.704 58.100 0.131 0.000 1.299 146 Y CB 1.396 39.907 38.460 0.084 0.000 1.249 146 Y HN 0.809 nan 8.280 nan 0.000 0.519 147 N N 0.101 118.936 118.700 0.225 0.000 2.273 147 N HA 0.112 4.852 4.740 0.002 0.000 0.192 147 N C -0.536 175.076 175.510 0.169 0.000 1.132 147 N CA 0.104 53.245 53.050 0.151 0.000 0.887 147 N CB 0.793 39.338 38.487 0.098 0.000 1.048 147 N HN 0.355 nan 8.380 nan 0.000 0.490 148 V N -1.921 118.148 119.914 0.258 0.000 3.285 148 V HA 0.490 4.611 4.120 0.002 0.000 0.302 148 V C -0.079 176.128 176.094 0.190 0.000 1.247 148 V CA -1.198 61.235 62.300 0.220 0.000 1.035 148 V CB 0.706 32.679 31.823 0.250 0.000 1.223 148 V HN -0.124 nan 8.190 nan 0.000 0.475 149 L N 2.205 123.515 121.223 0.145 0.000 2.369 149 L HA 0.407 4.748 4.340 0.002 0.000 0.279 149 L C -2.376 174.494 176.870 -0.001 0.000 1.108 149 L CA -1.199 53.672 54.840 0.053 0.000 0.852 149 L CB 0.723 42.799 42.059 0.029 0.000 1.169 149 L HN 0.476 nan 8.230 nan 0.000 0.452 150 P HA 0.182 nan 4.420 nan 0.000 0.284 150 P C -0.965 176.258 177.300 -0.128 0.000 1.253 150 P CA -0.566 62.132 63.100 -0.670 0.000 0.800 150 P CB 0.744 31.711 31.700 -1.223 0.000 0.961 151 Q N 0.995 120.869 119.800 0.123 0.000 2.340 151 Q HA 0.400 4.741 4.340 0.002 0.000 0.249 151 Q C 1.186 177.401 176.000 0.359 0.000 0.957 151 Q CA 0.492 56.486 55.803 0.319 0.000 0.882 151 Q CB 0.256 29.145 28.738 0.252 0.000 1.235 151 Q HN 0.832 nan 8.270 nan 0.000 0.439 152 G N 1.326 110.337 108.800 0.351 0.000 2.179 152 G HA2 -0.264 3.697 3.960 0.002 0.000 0.260 152 G HA3 -0.264 3.697 3.960 0.002 0.000 0.260 152 G C -0.648 174.508 174.900 0.427 0.000 0.977 152 G CA 0.137 45.491 45.100 0.424 0.000 0.641 152 G HN 0.650 nan 8.290 nan 0.000 0.533 153 W N 2.332 123.571 121.300 -0.101 0.000 2.376 153 W HA 0.616 5.276 4.660 0.001 0.000 0.322 153 W C 1.513 177.914 176.519 -0.195 0.000 1.160 153 W CA -0.837 56.300 57.345 -0.347 0.000 1.218 153 W CB 0.854 29.830 29.460 -0.806 0.000 1.205 153 W HN 0.177 nan 8.180 nan 0.000 0.559 154 K N 2.710 122.755 120.400 -0.591 0.000 2.057 154 K HA -0.052 4.269 4.320 0.002 0.000 0.206 154 K C 1.761 177.826 176.600 -0.893 0.000 1.050 154 K CA 1.697 57.636 56.287 -0.580 0.000 0.935 154 K CB -0.869 31.411 32.500 -0.366 0.000 0.715 154 K HN 0.640 nan 8.250 nan 0.000 0.439 155 G N 0.772 108.481 108.800 -1.817 0.000 2.479 155 G HA2 -0.240 3.720 3.960 0.002 0.000 0.220 155 G HA3 -0.240 3.720 3.960 0.002 0.000 0.220 155 G C 1.297 175.514 174.900 -1.138 0.000 1.115 155 G CA 0.896 44.928 45.100 -1.780 0.000 0.757 155 G HN 0.370 nan 8.290 nan 0.000 0.560 156 S N 1.496 116.687 115.700 -0.848 0.000 2.336 156 S HA -0.061 4.410 4.470 0.002 0.000 0.214 156 S C 0.301 174.480 174.600 -0.703 0.000 1.032 156 S CA 1.450 59.202 58.200 -0.747 0.000 1.001 156 S CB -0.856 61.674 63.200 -1.116 0.000 0.953 156 S HN 0.368 nan 8.310 nan 0.000 0.430 157 P HA -0.108 nan 4.420 nan 0.000 0.218 157 P C 1.118 178.330 177.300 -0.147 0.000 1.146 157 P CA 1.533 64.550 63.100 -0.138 0.000 0.813 157 P CB -0.109 31.547 31.700 -0.073 0.000 0.778 158 A N 0.354 122.968 122.820 -0.344 0.000 1.841 158 A HA -0.123 4.198 4.320 0.002 0.000 0.214 158 A C 2.399 179.753 177.584 -0.384 0.000 1.195 158 A CA 1.320 53.112 52.037 -0.409 0.000 0.611 158 A CB -1.465 17.096 19.000 -0.733 0.000 0.835 158 A HN 0.091 nan 8.150 nan 0.000 0.443 159 I N -1.911 118.393 120.570 -0.444 0.000 2.286 159 I HA -0.212 3.959 4.170 0.002 0.000 0.248 159 I C 2.072 178.135 176.117 -0.091 0.000 1.115 159 I CA 1.307 62.442 61.300 -0.276 0.000 1.392 159 I CB -0.254 37.617 38.000 -0.215 0.000 1.065 159 I HN 0.370 nan 8.210 nan 0.000 0.418 160 F N 1.459 121.293 119.950 -0.193 0.000 2.795 160 F HA -0.068 4.460 4.527 0.002 0.000 0.303 160 F C 2.128 177.884 175.800 -0.074 0.000 1.186 160 F CA 0.451 58.405 58.000 -0.077 0.000 1.415 160 F CB -0.285 38.751 39.000 0.058 0.000 1.106 160 F HN 0.023 nan 8.300 nan 0.000 0.558 161 Q N 0.513 120.230 119.800 -0.138 0.000 1.993 161 Q HA -0.174 4.167 4.340 0.002 0.000 0.202 161 Q C 2.639 178.499 176.000 -0.234 0.000 0.984 161 Q CA 2.400 58.109 55.803 -0.157 0.000 0.837 161 Q CB -0.685 27.989 28.738 -0.106 0.000 0.902 161 Q HN 0.468 nan 8.270 nan 0.000 0.423 162 S N -0.582 114.988 115.700 -0.216 0.000 2.369 162 S HA -0.240 4.231 4.470 0.002 0.000 0.225 162 S C 2.160 176.587 174.600 -0.288 0.000 1.043 162 S CA 1.899 59.980 58.200 -0.200 0.000 1.074 162 S CB -1.023 62.083 63.200 -0.157 0.000 0.962 162 S HN 0.351 nan 8.310 nan 0.000 0.433 163 S N 1.869 117.303 115.700 -0.442 0.000 2.370 163 S HA -0.072 4.398 4.470 0.002 0.000 0.226 163 S C 1.826 176.023 174.600 -0.672 0.000 1.033 163 S CA 1.525 59.382 58.200 -0.571 0.000 1.011 163 S CB -0.607 62.124 63.200 -0.782 0.000 0.852 163 S HN 0.432 nan 8.310 nan 0.000 0.457 164 M N 2.940 122.060 119.600 -0.799 0.000 2.126 164 M HA -0.138 4.343 4.480 0.002 0.000 0.259 164 M C 2.388 178.521 176.300 -0.278 0.000 1.073 164 M CA 2.470 57.476 55.300 -0.491 0.000 1.103 164 M CB -1.973 30.482 32.600 -0.242 0.000 1.284 164 M HN 0.485 nan 8.290 nan 0.000 0.420 165 T N -1.234 113.205 114.554 -0.192 0.000 2.653 165 T HA -0.259 4.092 4.350 0.002 0.000 0.268 165 T C 1.934 176.567 174.700 -0.113 0.000 1.035 165 T CA 1.965 64.002 62.100 -0.106 0.000 1.154 165 T CB -0.717 68.105 68.868 -0.077 0.000 0.862 165 T HN 0.446 nan 8.240 nan 0.000 0.441 166 K N 1.163 121.463 120.400 -0.165 0.000 2.000 166 K HA -0.121 4.200 4.320 0.002 0.000 0.218 166 K C 2.507 179.022 176.600 -0.142 0.000 1.053 166 K CA 2.137 58.341 56.287 -0.138 0.000 0.946 166 K CB -0.655 31.744 32.500 -0.167 0.000 0.723 166 K HN 0.698 nan 8.250 nan 0.000 0.446 167 I N -0.809 119.564 120.570 -0.328 0.000 2.454 167 I HA -0.220 3.951 4.170 0.002 0.000 0.254 167 I C 1.905 178.003 176.117 -0.032 0.000 1.156 167 I CA 1.236 62.277 61.300 -0.432 0.000 1.433 167 I CB -0.196 37.086 38.000 -1.198 0.000 1.082 167 I HN 0.067 nan 8.210 nan 0.000 0.432 168 L N 1.060 122.265 121.223 -0.031 0.000 2.023 168 L HA -0.124 4.217 4.340 0.002 0.000 0.205 168 L C 2.647 179.620 176.870 0.172 0.000 1.073 168 L CA 1.536 56.453 54.840 0.129 0.000 0.745 168 L CB -0.694 41.394 42.059 0.048 0.000 0.900 168 L HN 0.259 nan 8.230 nan 0.000 0.435 169 E N 0.122 120.372 120.200 0.084 0.000 2.170 169 E HA -0.313 4.038 4.350 0.002 0.000 0.229 169 E C -0.533 176.108 176.600 0.069 0.000 1.074 169 E CA 2.184 58.624 56.400 0.066 0.000 0.930 169 E CB -1.756 27.966 29.700 0.036 0.000 0.806 169 E HN 0.416 nan 8.360 nan 0.000 0.478 170 P HA -0.220 nan 4.420 nan 0.000 0.219 170 P C 1.100 178.390 177.300 -0.017 0.000 1.153 170 P CA 1.317 64.422 63.100 0.009 0.000 0.865 170 P CB -0.086 31.615 31.700 0.001 0.000 0.788 171 F N -0.475 119.373 119.950 -0.168 0.000 2.262 171 F HA 0.052 4.580 4.527 0.002 0.000 0.292 171 F C 2.283 178.061 175.800 -0.036 0.000 1.081 171 F CA 0.914 58.836 58.000 -0.130 0.000 1.355 171 F CB -0.290 38.666 39.000 -0.073 0.000 1.069 171 F HN -0.340 nan 8.300 nan 0.000 0.506 172 R N 0.151 120.720 120.500 0.116 0.000 2.117 172 R HA -0.191 4.150 4.340 0.002 0.000 0.243 172 R C 1.913 178.181 176.300 -0.052 0.000 1.143 172 R CA 1.746 57.869 56.100 0.038 0.000 0.968 172 R CB -0.223 30.125 30.300 0.079 0.000 0.863 172 R HN 0.135 nan 8.270 nan 0.000 0.444 173 K N 0.257 120.626 120.400 -0.051 0.000 2.116 173 K HA -0.040 4.281 4.320 0.002 0.000 0.203 173 K C 1.921 178.456 176.600 -0.109 0.000 1.052 173 K CA 0.944 57.194 56.287 -0.061 0.000 0.952 173 K CB -0.098 32.381 32.500 -0.035 0.000 0.729 173 K HN 0.121 nan 8.250 nan 0.000 0.446 174 Q N 0.447 120.150 119.800 -0.161 0.000 2.181 174 Q HA -0.031 4.310 4.340 0.002 0.000 0.205 174 Q C -0.429 175.412 176.000 -0.264 0.000 0.980 174 Q CA 0.972 56.650 55.803 -0.208 0.000 0.862 174 Q CB 0.230 28.811 28.738 -0.262 0.000 0.905 174 Q HN 0.285 nan 8.270 nan 0.000 0.429 175 N N -0.122 118.377 118.700 -0.335 0.000 2.690 175 N HA 0.146 4.887 4.740 0.002 0.000 0.255 175 N C -2.445 172.964 175.510 -0.169 0.000 1.195 175 N CA -0.804 52.071 53.050 -0.290 0.000 0.790 175 N CB 1.696 39.896 38.487 -0.479 0.000 1.216 175 N HN 0.124 nan 8.380 nan 0.000 0.528 176 P HA -0.015 nan 4.420 nan 0.000 0.241 176 P C 0.523 177.801 177.300 -0.036 0.000 1.191 176 P CA 0.771 63.837 63.100 -0.055 0.000 0.771 176 P CB 0.502 32.174 31.700 -0.046 0.000 0.929 177 D N -0.318 120.057 120.400 -0.041 0.000 2.355 177 D HA 0.051 4.692 4.640 0.002 0.000 0.218 177 D C 0.651 176.947 176.300 -0.006 0.000 1.004 177 D CA 0.244 54.229 54.000 -0.024 0.000 0.880 177 D CB -0.197 40.589 40.800 -0.024 0.000 0.911 177 D HN 0.135 nan 8.370 nan 0.000 0.528 178 I N 0.473 121.044 120.570 0.002 0.000 2.498 178 I HA 0.305 4.476 4.170 0.002 0.000 0.301 178 I C -0.438 175.712 176.117 0.054 0.000 0.984 178 I CA -1.168 60.160 61.300 0.046 0.000 1.204 178 I CB 2.180 40.233 38.000 0.087 0.000 1.362 178 I HN -0.306 nan 8.210 nan 0.000 0.471 179 V N 6.061 126.014 119.914 0.065 0.000 2.555 179 V HA 0.498 4.619 4.120 0.002 0.000 0.302 179 V C -0.174 175.987 176.094 0.113 0.000 1.038 179 V CA -0.540 61.796 62.300 0.060 0.000 0.887 179 V CB 2.062 33.888 31.823 0.005 0.000 0.991 179 V HN 0.456 nan 8.190 nan 0.000 0.434 180 I N 4.408 125.058 120.570 0.134 0.000 2.436 180 I HA 0.455 4.626 4.170 0.002 0.000 0.289 180 I C -1.479 174.789 176.117 0.251 0.000 1.010 180 I CA -0.715 60.693 61.300 0.180 0.000 1.098 180 I CB 1.869 39.964 38.000 0.159 0.000 1.266 180 I HN 0.605 nan 8.210 nan 0.000 0.434 181 Y N 6.115 126.503 120.300 0.147 0.000 2.391 181 Y HA 0.357 4.908 4.550 0.002 0.000 0.341 181 Y C -0.675 175.420 175.900 0.326 0.000 0.965 181 Y CA -0.948 57.260 58.100 0.181 0.000 1.067 181 Y CB 1.720 40.244 38.460 0.107 0.000 1.199 181 Y HN 0.518 nan 8.280 nan 0.000 0.450 182 Q N 6.085 125.728 119.800 -0.261 0.000 2.347 182 Q HA 0.301 4.642 4.340 0.002 0.000 0.262 182 Q C -2.205 173.562 176.000 -0.389 0.000 0.980 182 Q CA -0.739 54.939 55.803 -0.208 0.000 0.867 182 Q CB 1.018 29.729 28.738 -0.044 0.000 1.242 182 Q HN 0.793 nan 8.270 nan 0.000 0.453 183 Y N 6.904 127.115 120.300 -0.148 0.000 2.326 183 Y HA 0.244 4.795 4.550 0.002 0.000 0.329 183 Y C 0.221 176.239 175.900 0.196 0.000 0.973 183 Y CA -0.446 57.654 58.100 -0.000 0.000 1.162 183 Y CB 0.778 39.311 38.460 0.121 0.000 1.147 183 Y HN 0.901 nan 8.280 nan 0.000 0.456 184 M N 1.723 121.189 119.600 -0.224 0.000 7.319 184 M HA -0.409 4.072 4.480 0.002 0.000 0.304 184 M C 0.525 176.938 176.300 0.188 0.000 0.480 184 M CA 2.317 57.621 55.300 0.006 0.000 1.311 184 M CB -1.538 31.199 32.600 0.228 0.000 0.421 184 M HN 0.733 nan 8.290 nan 0.000 0.665 185 D N 0.689 121.243 120.400 0.257 0.000 2.339 185 D HA 0.177 4.818 4.640 0.002 0.000 0.217 185 D C 0.032 176.359 176.300 0.044 0.000 1.050 185 D CA 0.404 54.497 54.000 0.155 0.000 0.856 185 D CB 0.046 40.916 40.800 0.118 0.000 0.922 185 D HN 0.349 nan 8.370 nan 0.000 0.518 186 D N 0.177 120.645 120.400 0.113 0.000 2.332 186 D HA 0.417 5.058 4.640 0.002 0.000 0.252 186 D C -0.415 175.753 176.300 -0.219 0.000 1.050 186 D CA -0.439 53.511 54.000 -0.084 0.000 0.970 186 D CB 2.009 42.757 40.800 -0.088 0.000 1.141 186 D HN -0.154 nan 8.370 nan 0.000 0.485 187 L N 1.440 122.395 121.223 -0.447 0.000 2.476 187 L HA 0.302 4.643 4.340 0.002 0.000 0.269 187 L C -1.652 174.948 176.870 -0.450 0.000 0.965 187 L CA -0.597 54.063 54.840 -0.300 0.000 0.845 187 L CB 1.353 43.326 42.059 -0.143 0.000 1.259 187 L HN 0.250 nan 8.230 nan 0.000 0.403 188 Y N 3.704 124.070 120.300 0.111 0.000 2.328 188 Y HA 0.683 5.234 4.550 0.001 0.000 0.336 188 Y C -0.184 175.788 175.900 0.121 0.000 0.960 188 Y CA -1.207 56.972 58.100 0.132 0.000 1.134 188 Y CB 1.707 40.274 38.460 0.179 0.000 1.166 188 Y HN 0.200 nan 8.280 nan 0.000 0.464 189 V N 2.445 122.487 119.914 0.212 0.000 2.378 189 V HA 0.803 4.924 4.120 0.002 0.000 0.288 189 V C 0.261 176.469 176.094 0.191 0.000 1.016 189 V CA -0.848 61.562 62.300 0.184 0.000 0.840 189 V CB 1.319 33.229 31.823 0.145 0.000 0.994 189 V HN 0.953 nan 8.190 nan 0.000 0.431 190 G N 2.862 111.746 108.800 0.139 0.000 2.470 190 G HA2 0.717 4.678 3.960 0.002 0.000 0.320 190 G HA3 0.717 4.678 3.960 0.002 0.000 0.320 190 G C -0.362 174.580 174.900 0.069 0.000 1.245 190 G CA -0.187 44.955 45.100 0.070 0.000 0.935 190 G HN 0.959 nan 8.290 nan 0.000 0.476 191 S N 0.220 115.953 115.700 0.056 0.000 2.697 191 S HA 0.529 5.000 4.470 0.002 0.000 0.289 191 S C -0.519 174.072 174.600 -0.015 0.000 1.149 191 S CA -0.863 57.372 58.200 0.058 0.000 0.850 191 S CB 2.455 65.758 63.200 0.171 0.000 1.151 191 S HN 0.396 nan 8.310 nan 0.000 0.491 192 D N 0.570 120.967 120.400 -0.004 0.000 2.402 192 D HA 0.265 4.906 4.640 0.002 0.000 0.216 192 D C 0.049 176.347 176.300 -0.005 0.000 1.128 192 D CA 0.081 54.067 54.000 -0.024 0.000 0.833 192 D CB 0.245 41.032 40.800 -0.023 0.000 0.971 192 D HN 0.392 nan 8.370 nan 0.000 0.503 193 L N 1.579 122.819 121.223 0.028 0.000 2.436 193 L HA 0.153 4.494 4.340 0.002 0.000 0.265 193 L C 0.892 177.791 176.870 0.049 0.000 1.168 193 L CA -0.702 54.171 54.840 0.055 0.000 0.815 193 L CB 0.452 42.575 42.059 0.107 0.000 1.109 193 L HN -0.045 nan 8.230 nan 0.000 0.462 194 E N 1.167 121.400 120.200 0.055 0.000 2.383 194 E HA 0.025 4.376 4.350 0.002 0.000 0.264 194 E C 0.871 177.534 176.600 0.104 0.000 1.050 194 E CA -0.415 56.018 56.400 0.054 0.000 0.896 194 E CB 0.742 30.466 29.700 0.041 0.000 0.982 194 E HN 0.455 nan 8.360 nan 0.000 0.424 195 I N 3.254 123.884 120.570 0.101 0.000 2.322 195 I HA -0.382 3.789 4.170 0.002 0.000 0.235 195 I C 1.787 178.018 176.117 0.189 0.000 0.967 195 I CA 3.017 64.414 61.300 0.162 0.000 1.260 195 I CB -0.973 37.106 38.000 0.131 0.000 0.968 195 I HN 0.842 nan 8.210 nan 0.000 0.398 196 G N -1.447 107.425 108.800 0.120 0.000 2.484 196 G HA2 -0.296 3.665 3.960 0.002 0.000 0.215 196 G HA3 -0.296 3.665 3.960 0.002 0.000 0.215 196 G C 1.454 176.409 174.900 0.093 0.000 1.219 196 G CA 0.908 46.063 45.100 0.093 0.000 0.791 196 G HN 0.608 nan 8.290 nan 0.000 0.550 197 Q N -0.596 119.258 119.800 0.090 0.000 2.197 197 Q HA -0.189 4.152 4.340 0.002 0.000 0.207 197 Q C 2.166 178.231 176.000 0.109 0.000 0.984 197 Q CA 1.672 57.523 55.803 0.080 0.000 0.869 197 Q CB -0.264 28.514 28.738 0.067 0.000 0.906 197 Q HN 0.805 nan 8.270 nan 0.000 0.426 198 H N 0.762 119.861 119.070 0.048 0.000 2.253 198 H HA -0.021 4.536 4.556 0.002 0.000 0.299 198 H C 1.886 177.255 175.328 0.069 0.000 1.064 198 H CA 1.801 57.882 56.048 0.056 0.000 1.264 198 H CB 0.076 29.868 29.762 0.050 0.000 1.371 198 H HN 0.001 nan 8.280 nan 0.000 0.493 199 R N -0.386 120.028 120.500 -0.143 0.000 2.127 199 R HA -0.116 4.225 4.340 0.002 0.000 0.238 199 R C 2.441 178.693 176.300 -0.080 0.000 1.134 199 R CA 1.755 57.745 56.100 -0.184 0.000 0.975 199 R CB -0.465 29.828 30.300 -0.011 0.000 0.865 199 R HN 0.670 nan 8.270 nan 0.000 0.447 200 T N -0.521 114.027 114.554 -0.011 0.000 2.746 200 T HA -0.139 4.212 4.350 0.002 0.000 0.267 200 T C 1.857 176.581 174.700 0.040 0.000 1.039 200 T CA 1.109 63.220 62.100 0.019 0.000 1.142 200 T CB -0.099 68.791 68.868 0.036 0.000 0.866 200 T HN 0.002 nan 8.240 nan 0.000 0.444 201 K N 0.744 121.174 120.400 0.050 0.000 2.148 201 K HA 0.107 4.428 4.320 0.002 0.000 0.204 201 K C 2.084 178.807 176.600 0.206 0.000 1.050 201 K CA 0.713 57.089 56.287 0.147 0.000 0.942 201 K CB -0.589 31.984 32.500 0.122 0.000 0.724 201 K HN 0.336 nan 8.250 nan 0.000 0.446 202 I N 0.958 121.529 120.570 0.002 0.000 2.202 202 I HA -0.178 3.993 4.170 0.002 0.000 0.242 202 I C 2.216 178.291 176.117 -0.070 0.000 1.091 202 I CA 1.232 62.491 61.300 -0.068 0.000 1.368 202 I CB -0.979 36.900 38.000 -0.203 0.000 1.058 202 I HN 0.320 nan 8.210 nan 0.000 0.410 203 E N 1.128 121.304 120.200 -0.039 0.000 2.077 203 E HA -0.267 4.084 4.350 0.002 0.000 0.193 203 E C 2.040 178.637 176.600 -0.005 0.000 0.989 203 E CA 1.266 57.651 56.400 -0.026 0.000 0.800 203 E CB -0.076 29.620 29.700 -0.006 0.000 0.746 203 E HN 0.505 nan 8.360 nan 0.000 0.452 204 E N 0.282 120.517 120.200 0.058 0.000 2.130 204 E HA -0.190 4.161 4.350 0.002 0.000 0.196 204 E C 2.192 178.815 176.600 0.038 0.000 0.998 204 E CA 0.828 57.309 56.400 0.136 0.000 0.806 204 E CB -0.144 29.724 29.700 0.280 0.000 0.738 204 E HN 0.201 nan 8.360 nan 0.000 0.459 205 L N 1.067 122.141 121.223 -0.247 0.000 2.027 205 L HA -0.149 4.192 4.340 0.002 0.000 0.206 205 L C 2.499 179.190 176.870 -0.299 0.000 1.074 205 L CA 1.841 56.214 54.840 -0.779 0.000 0.745 205 L CB -0.756 40.714 42.059 -0.983 0.000 0.898 205 L HN 0.139 nan 8.230 nan 0.000 0.433 206 R N -0.231 120.164 120.500 -0.176 0.000 2.080 206 R HA -0.215 4.126 4.340 0.002 0.000 0.236 206 R C 2.378 178.655 176.300 -0.037 0.000 1.137 206 R CA 2.044 58.081 56.100 -0.105 0.000 0.943 206 R CB -0.215 30.040 30.300 -0.075 0.000 0.846 206 R HN 0.504 nan 8.270 nan 0.000 0.431 207 Q N -0.825 118.978 119.800 0.004 0.000 2.096 207 Q HA -0.305 4.036 4.340 0.002 0.000 0.208 207 Q C 2.144 178.210 176.000 0.110 0.000 0.993 207 Q CA 2.175 58.007 55.803 0.050 0.000 0.862 207 Q CB -0.468 28.309 28.738 0.065 0.000 0.915 207 Q HN 0.636 nan 8.270 nan 0.000 0.416 208 H N -0.130 118.956 119.070 0.027 0.000 2.352 208 H HA -0.167 4.390 4.556 0.002 0.000 0.299 208 H C 1.841 177.316 175.328 0.245 0.000 1.097 208 H CA 1.177 57.292 56.048 0.111 0.000 1.311 208 H CB 0.198 29.975 29.762 0.025 0.000 1.377 208 H HN 0.168 nan 8.280 nan 0.000 0.504 209 L N 0.566 121.711 121.223 -0.129 0.000 2.240 209 L HA -0.086 4.255 4.340 0.002 0.000 0.211 209 L C 2.411 179.383 176.870 0.169 0.000 1.106 209 L CA 0.593 55.367 54.840 -0.111 0.000 0.793 209 L CB -0.589 41.349 42.059 -0.202 0.000 0.927 209 L HN 0.296 nan 8.230 nan 0.000 0.446 210 L N 0.295 121.581 121.223 0.105 0.000 2.217 210 L HA -0.100 4.241 4.340 0.002 0.000 0.211 210 L C 2.185 179.104 176.870 0.083 0.000 1.107 210 L CA 1.133 56.023 54.840 0.083 0.000 0.783 210 L CB -0.530 41.547 42.059 0.030 0.000 0.919 210 L HN 0.370 nan 8.230 nan 0.000 0.442 211 R N -2.824 117.705 120.500 0.049 0.000 2.849 211 R HA -0.014 4.327 4.340 0.002 0.000 0.238 211 R C 0.202 176.194 176.300 -0.513 0.000 1.403 211 R CA 0.569 56.550 56.100 -0.199 0.000 1.303 211 R CB -0.688 29.459 30.300 -0.255 0.000 1.191 211 R HN 0.386 nan 8.270 nan 0.000 0.533 212 W N -0.879 120.422 121.300 0.002 0.000 5.194 212 W HA 0.363 5.024 4.660 0.002 0.000 0.169 212 W C 0.371 176.920 176.519 0.050 0.000 1.110 212 W CA 0.248 57.607 57.345 0.025 0.000 1.861 212 W CB 0.598 30.065 29.460 0.012 0.000 0.573 212 W HN 0.172 nan 8.180 nan 0.000 1.069 213 G N 1.541 110.515 108.800 0.290 0.000 2.599 213 G HA2 0.288 4.248 3.960 0.002 0.000 0.235 213 G HA3 0.288 4.248 3.960 0.002 0.000 0.235 213 G C -1.475 173.490 174.900 0.108 0.000 3.235 213 G CA -0.919 44.289 45.100 0.179 0.000 0.824 213 G HN 0.032 nan 8.290 nan 0.000 0.510 214 L N 1.438 122.691 121.223 0.050 0.000 2.482 214 L HA 0.680 5.021 4.340 0.002 0.000 0.263 214 L C 1.189 178.032 176.870 -0.045 0.000 0.957 214 L CA -0.331 54.494 54.840 -0.025 0.000 0.836 214 L CB 2.176 44.202 42.059 -0.055 0.000 1.324 214 L HN 0.947 nan 8.230 nan 0.000 0.406 233 E N 5.623 126.067 120.200 0.406 0.000 2.561 233 E HA 0.308 4.659 4.350 0.002 0.000 0.225 233 E C -0.882 175.600 176.600 -0.197 0.000 1.035 233 E CA -0.429 56.028 56.400 0.096 0.000 0.904 233 E CB 0.524 30.348 29.700 0.207 0.000 1.291 233 E HN 0.445 nan 8.360 nan 0.000 0.444 234 L N 0.945 121.934 121.223 -0.389 0.000 2.456 234 L HA 0.249 4.589 4.340 0.002 0.000 0.257 234 L C 0.286 176.763 176.870 -0.655 0.000 1.162 234 L CA -0.089 54.522 54.840 -0.381 0.000 0.808 234 L CB 0.198 42.111 42.059 -0.243 0.000 1.136 234 L HN 0.299 nan 8.230 nan 0.000 0.466 235 H N -0.739 118.281 119.070 -0.084 0.000 2.562 235 H HA 0.212 4.769 4.556 0.001 0.000 0.230 235 H C -2.100 172.904 175.328 -0.540 0.000 1.415 235 H CA -0.984 54.942 56.048 -0.204 0.000 1.454 235 H CB 0.490 30.213 29.762 -0.063 0.000 1.716 235 H HN 0.391 nan 8.280 nan 0.000 0.538 236 P HA -0.246 nan 4.420 nan 0.000 0.216 236 P C 1.562 178.301 177.300 -0.935 0.000 1.154 236 P CA 1.708 63.771 63.100 -1.727 0.000 0.865 236 P CB 0.325 31.304 31.700 -1.201 0.000 0.789 237 D N 0.625 120.753 120.400 -0.454 0.000 2.351 237 D HA -0.187 4.454 4.640 0.002 0.000 0.216 237 D C 1.382 177.625 176.300 -0.095 0.000 0.968 237 D CA 1.150 55.021 54.000 -0.215 0.000 0.899 237 D CB -0.507 40.211 40.800 -0.137 0.000 0.907 237 D HN 0.332 nan 8.370 nan 0.000 0.514 238 K N -1.112 119.243 120.400 -0.075 0.000 2.379 238 K HA 0.014 4.335 4.320 0.002 0.000 0.194 238 K C 0.253 177.013 176.600 0.267 0.000 1.031 238 K CA -0.382 55.961 56.287 0.094 0.000 1.037 238 K CB -0.325 32.252 32.500 0.129 0.000 0.824 238 K HN -0.113 nan 8.250 nan 0.000 0.516 239 W N 4.725 126.055 121.300 0.050 0.000 2.229 239 W HA 0.085 4.746 4.660 0.002 0.000 0.475 239 W C -0.251 176.302 176.519 0.057 0.000 0.936 239 W CA -0.618 56.765 57.345 0.062 0.000 1.783 239 W CB -1.547 27.942 29.460 0.050 0.000 1.760 239 W HN 0.050 nan 8.180 nan 0.000 0.318 240 T N -1.584 113.124 114.554 0.257 0.000 2.919 240 T HA 0.336 4.687 4.350 0.002 0.000 0.302 240 T C 0.094 174.884 174.700 0.150 0.000 1.031 240 T CA -0.835 61.365 62.100 0.167 0.000 1.127 240 T CB 1.679 70.621 68.868 0.123 0.000 0.952 240 T HN -0.030 nan 8.240 nan 0.000 0.540 241 V N 4.234 124.227 119.914 0.130 0.000 2.427 241 V HA 0.202 4.323 4.120 0.002 0.000 0.268 241 V C 0.351 176.504 176.094 0.098 0.000 1.046 241 V CA -0.457 61.915 62.300 0.120 0.000 0.970 241 V CB 0.546 32.442 31.823 0.122 0.000 1.001 241 V HN 0.814 nan 8.190 nan 0.000 0.476 242 Q N 6.641 126.491 119.800 0.084 0.000 2.256 242 Q HA 0.497 4.838 4.340 0.002 0.000 0.257 242 Q C -2.199 173.848 176.000 0.078 0.000 0.936 242 Q CA -1.640 54.204 55.803 0.069 0.000 0.903 242 Q CB 2.453 31.221 28.738 0.050 0.000 1.263 242 Q HN 0.515 nan 8.270 nan 0.000 0.440 243 P HA 0.386 nan 4.420 nan 0.000 0.284 243 P C -0.528 176.775 177.300 0.006 0.000 1.292 243 P CA -0.570 62.564 63.100 0.057 0.000 0.800 243 P CB 1.213 32.935 31.700 0.036 0.000 1.188 244 I N 1.142 121.697 120.570 -0.026 0.000 2.321 244 I HA 0.170 4.341 4.170 0.002 0.000 0.291 244 I C 0.360 176.392 176.117 -0.142 0.000 0.998 244 I CA -0.811 60.388 61.300 -0.168 0.000 1.227 244 I CB 1.082 38.913 38.000 -0.282 0.000 1.368 244 I HN 0.116 nan 8.210 nan 0.000 0.466 245 V N 6.060 125.886 119.914 -0.148 0.000 2.394 245 V HA 0.553 4.674 4.120 0.002 0.000 0.282 245 V C -0.064 175.973 176.094 -0.095 0.000 1.031 245 V CA -0.805 61.441 62.300 -0.091 0.000 0.881 245 V CB 1.418 33.206 31.823 -0.058 0.000 0.982 245 V HN 0.466 nan 8.190 nan 0.000 0.451 246 L N 6.693 127.893 121.223 -0.038 0.000 2.350 246 L HA 0.483 4.824 4.340 0.002 0.000 0.275 246 L C -1.631 175.281 176.870 0.070 0.000 1.099 246 L CA -1.657 53.194 54.840 0.018 0.000 0.808 246 L CB 1.315 43.410 42.059 0.061 0.000 1.149 246 L HN 0.531 nan 8.230 nan 0.000 0.442 247 P HA 0.088 nan 4.420 nan 0.000 0.269 247 P C -1.116 176.297 177.300 0.189 0.000 1.209 247 P CA -0.100 63.041 63.100 0.067 0.000 0.776 247 P CB 0.806 32.505 31.700 -0.001 0.000 0.876 248 E N 1.343 121.558 120.200 0.025 0.000 2.272 248 E HA 0.484 4.835 4.350 0.002 0.000 0.269 248 E C -0.615 175.885 176.600 -0.168 0.000 0.877 248 E CA -0.750 55.723 56.400 0.122 0.000 0.755 248 E CB 2.480 32.251 29.700 0.118 0.000 1.192 248 E HN 0.337 nan 8.360 nan 0.000 0.422 249 K N 1.055 121.309 120.400 -0.243 0.000 2.509 249 K HA 0.212 4.533 4.320 0.002 0.000 0.266 249 K C -0.422 176.095 176.600 -0.138 0.000 0.987 249 K CA -0.655 55.365 56.287 -0.446 0.000 0.868 249 K CB 1.618 33.455 32.500 -1.105 0.000 1.421 249 K HN 0.301 nan 8.250 nan 0.000 0.444 250 D N 0.057 120.382 120.400 -0.124 0.000 2.084 250 D HA -0.031 4.610 4.640 0.002 0.000 0.196 250 D C -0.036 176.292 176.300 0.047 0.000 0.985 250 D CA 1.351 55.343 54.000 -0.012 0.000 0.826 250 D CB 0.238 41.019 40.800 -0.033 0.000 0.978 250 D HN 0.214 nan 8.370 nan 0.000 0.456 251 S N -1.257 114.421 115.700 -0.037 0.000 2.599 251 S HA 0.553 5.024 4.470 0.002 0.000 0.294 251 S C -1.320 173.243 174.600 -0.061 0.000 1.094 251 S CA -0.814 57.427 58.200 0.069 0.000 0.931 251 S CB 1.591 64.812 63.200 0.035 0.000 1.093 251 S HN 0.106 nan 8.310 nan 0.000 0.488 252 W N 1.362 122.658 121.300 -0.006 0.000 2.702 252 W HA 0.544 5.205 4.660 0.002 0.000 0.331 252 W C 0.429 176.945 176.519 -0.004 0.000 1.049 252 W CA -0.599 56.743 57.345 -0.005 0.000 1.230 252 W CB 1.187 30.644 29.460 -0.004 0.000 1.408 252 W HN 0.693 nan 8.180 nan 0.000 0.492 253 T N -2.070 112.587 114.554 0.171 0.000 2.936 253 T HA 0.353 4.704 4.350 0.002 0.000 0.282 253 T C 0.832 175.604 174.700 0.119 0.000 1.003 253 T CA -0.735 61.428 62.100 0.106 0.000 1.005 253 T CB 1.190 70.085 68.868 0.045 0.000 1.097 253 T HN 0.207 nan 8.240 nan 0.000 0.532 254 V N 1.565 121.525 119.914 0.077 0.000 2.324 254 V HA -0.236 3.885 4.120 0.002 0.000 0.250 254 V C 2.826 178.960 176.094 0.067 0.000 1.060 254 V CA 2.415 64.754 62.300 0.064 0.000 1.042 254 V CB -1.206 30.642 31.823 0.041 0.000 0.650 254 V HN 1.023 nan 8.190 nan 0.000 0.450 255 N N -0.320 118.414 118.700 0.057 0.000 2.080 255 N HA -0.214 4.527 4.740 0.002 0.000 0.189 255 N C 1.666 177.221 175.510 0.075 0.000 1.036 255 N CA 1.559 54.640 53.050 0.050 0.000 0.846 255 N CB -0.118 38.387 38.487 0.029 0.000 1.015 255 N HN 0.443 nan 8.380 nan 0.000 0.423 256 D N 1.244 121.699 120.400 0.091 0.000 2.160 256 D HA -0.200 4.441 4.640 0.002 0.000 0.189 256 D C 2.103 178.541 176.300 0.230 0.000 1.003 256 D CA 1.232 55.313 54.000 0.136 0.000 0.846 256 D CB -0.420 40.466 40.800 0.144 0.000 0.949 256 D HN 0.400 nan 8.370 nan 0.000 0.446 257 I N 0.813 121.535 120.570 0.253 0.000 2.127 257 I HA -0.315 3.856 4.170 0.002 0.000 0.241 257 I C 2.668 178.854 176.117 0.115 0.000 1.075 257 I CA 1.159 62.571 61.300 0.187 0.000 1.334 257 I CB -0.389 37.676 38.000 0.109 0.000 1.040 257 I HN 0.062 nan 8.210 nan 0.000 0.405 258 Q N 0.801 120.654 119.800 0.089 0.000 2.062 258 Q HA -0.284 4.057 4.340 0.002 0.000 0.209 258 Q C 2.293 178.334 176.000 0.068 0.000 0.996 258 Q CA 1.926 57.767 55.803 0.063 0.000 0.859 258 Q CB -0.175 28.593 28.738 0.050 0.000 0.920 258 Q HN 0.493 nan 8.270 nan 0.000 0.415 259 K N 0.156 120.603 120.400 0.077 0.000 2.002 259 K HA -0.180 4.141 4.320 0.002 0.000 0.209 259 K C 2.127 178.787 176.600 0.100 0.000 1.048 259 K CA 1.027 57.358 56.287 0.073 0.000 0.930 259 K CB -0.373 32.164 32.500 0.062 0.000 0.714 259 K HN 0.088 nan 8.250 nan 0.000 0.438 260 L N 1.490 122.793 121.223 0.132 0.000 2.021 260 L HA -0.211 4.130 4.340 0.002 0.000 0.215 260 L C 2.195 179.138 176.870 0.121 0.000 1.074 260 L CA 1.550 56.480 54.840 0.151 0.000 0.760 260 L CB -0.587 41.587 42.059 0.192 0.000 0.889 260 L HN -0.056 nan 8.230 nan 0.000 0.433 261 V N -0.195 119.770 119.914 0.085 0.000 2.343 261 V HA -0.246 3.875 4.120 0.002 0.000 0.247 261 V C 2.573 178.711 176.094 0.074 0.000 1.051 261 V CA 1.846 64.182 62.300 0.060 0.000 1.036 261 V CB -1.392 30.452 31.823 0.035 0.000 0.654 261 V HN 0.659 nan 8.190 nan 0.000 0.451 262 G N -0.471 108.377 108.800 0.081 0.000 2.440 262 G HA2 -0.261 3.700 3.960 0.002 0.000 0.218 262 G HA3 -0.261 3.700 3.960 0.002 0.000 0.218 262 G C 1.657 176.637 174.900 0.135 0.000 1.154 262 G CA 0.989 46.142 45.100 0.087 0.000 0.767 262 G HN 0.483 nan 8.290 nan 0.000 0.552 263 K N -0.080 120.424 120.400 0.174 0.000 2.002 263 K HA 0.068 4.389 4.320 0.002 0.000 0.209 263 K C 2.515 179.293 176.600 0.296 0.000 1.048 263 K CA 0.975 57.447 56.287 0.307 0.000 0.930 263 K CB -0.343 32.380 32.500 0.373 0.000 0.714 263 K HN 0.255 nan 8.250 nan 0.000 0.438 264 L N 0.915 122.275 121.223 0.228 0.000 2.083 264 L HA -0.183 4.158 4.340 0.002 0.000 0.209 264 L C 2.272 179.132 176.870 -0.017 0.000 1.083 264 L CA 1.079 55.983 54.840 0.107 0.000 0.752 264 L CB -0.578 41.540 42.059 0.099 0.000 0.899 264 L HN 0.250 nan 8.230 nan 0.000 0.433 265 N N -0.377 118.337 118.700 0.023 0.000 2.149 265 N HA -0.268 4.473 4.740 0.002 0.000 0.188 265 N C 1.665 177.145 175.510 -0.049 0.000 1.019 265 N CA 1.394 54.434 53.050 -0.016 0.000 0.857 265 N CB -0.214 38.285 38.487 0.020 0.000 0.997 265 N HN 0.384 nan 8.380 nan 0.000 0.426 266 W N 0.974 122.156 121.300 -0.197 0.000 2.407 266 W HA 0.130 4.791 4.660 0.003 0.000 0.305 266 W C 2.264 178.502 176.519 -0.469 0.000 1.196 266 W CA 1.799 58.983 57.345 -0.267 0.000 1.311 266 W CB -0.748 28.591 29.460 -0.202 0.000 1.135 266 W HN 0.106 nan 8.180 nan 0.000 0.514 267 A N 0.433 122.978 122.820 -0.459 0.000 2.042 267 A HA -0.303 4.018 4.320 0.002 0.000 0.222 267 A C 2.038 179.260 177.584 -0.603 0.000 1.167 267 A CA 2.666 54.174 52.037 -0.882 0.000 0.649 267 A CB -1.571 16.832 19.000 -0.994 0.000 0.809 267 A HN 0.458 nan 8.150 nan 0.000 0.457 268 S N -0.484 114.959 115.700 -0.430 0.000 2.469 268 S HA -0.234 4.237 4.470 0.002 0.000 0.238 268 S C 1.644 175.972 174.600 -0.453 0.000 0.998 268 S CA 1.331 59.333 58.200 -0.330 0.000 0.957 268 S CB -0.528 62.533 63.200 -0.231 0.000 0.764 268 S HN 0.737 nan 8.310 nan 0.000 0.514 269 Q N 0.245 119.606 119.800 -0.731 0.000 2.369 269 Q HA 0.177 4.518 4.340 0.002 0.000 0.206 269 Q C 1.740 177.214 176.000 -0.877 0.000 0.963 269 Q CA 1.178 56.426 55.803 -0.925 0.000 0.894 269 Q CB -0.267 27.551 28.738 -1.534 0.000 0.965 269 Q HN 0.676 nan 8.270 nan 0.000 0.475 270 I N -1.737 118.389 120.570 -0.739 0.000 2.900 270 I HA -0.045 4.126 4.170 0.002 0.000 0.251 270 I C -0.076 175.717 176.117 -0.540 0.000 1.102 270 I CA 0.254 61.194 61.300 -0.600 0.000 1.457 270 I CB 0.454 38.130 38.000 -0.540 0.000 1.285 270 I HN 0.002 nan 8.210 nan 0.000 0.459 271 Y N 1.449 121.582 120.300 -0.280 0.000 2.587 271 Y HA 0.315 4.866 4.550 0.001 0.000 0.328 271 Y C -1.977 173.805 175.900 -0.196 0.000 0.980 271 Y CA -2.368 55.616 58.100 -0.193 0.000 1.272 271 Y CB 0.194 38.571 38.460 -0.138 0.000 1.094 271 Y HN -0.032 nan 8.280 nan 0.000 0.503 272 P HA -0.085 nan 4.420 nan 0.000 0.231 272 P C 1.487 178.757 177.300 -0.050 0.000 1.158 272 P CA 1.097 64.140 63.100 -0.095 0.000 0.763 272 P CB 0.417 32.053 31.700 -0.107 0.000 0.805 273 G N -0.746 108.049 108.800 -0.008 0.000 2.623 273 G HA2 -0.016 3.945 3.960 0.002 0.000 0.214 273 G HA3 -0.016 3.945 3.960 0.002 0.000 0.214 273 G C 0.595 175.482 174.900 -0.022 0.000 1.138 273 G CA -0.152 44.943 45.100 -0.009 0.000 0.794 273 G HN 0.232 nan 8.290 nan 0.000 0.535 274 I N 0.597 121.152 120.570 -0.026 0.000 2.648 274 I HA 0.184 4.355 4.170 0.002 0.000 0.284 274 I C 0.047 176.135 176.117 -0.047 0.000 1.153 274 I CA 0.530 61.806 61.300 -0.041 0.000 1.426 274 I CB 0.887 38.859 38.000 -0.047 0.000 1.381 274 I HN -0.067 nan 8.210 nan 0.000 0.571 275 K N 4.221 124.595 120.400 -0.042 0.000 2.468 275 K HA 0.402 4.723 4.320 0.002 0.000 0.252 275 K C -0.055 176.521 176.600 -0.040 0.000 0.932 275 K CA -0.571 55.690 56.287 -0.042 0.000 0.794 275 K CB 2.586 35.062 32.500 -0.040 0.000 1.241 275 K HN 0.471 nan 8.250 nan 0.000 0.428 276 V N -0.691 119.200 119.914 -0.038 0.000 3.346 276 V HA 0.191 4.312 4.120 0.002 0.000 0.309 276 V C 1.208 177.280 176.094 -0.036 0.000 1.457 276 V CA -0.254 62.025 62.300 -0.035 0.000 1.069 276 V CB 0.204 32.013 31.823 -0.022 0.000 0.944 276 V HN 0.572 nan 8.190 nan 0.000 0.449 277 R N 1.051 121.530 120.500 -0.036 0.000 2.097 277 R HA -0.109 4.232 4.340 0.002 0.000 0.236 277 R C 2.223 178.502 176.300 -0.035 0.000 1.135 277 R CA 2.056 58.137 56.100 -0.032 0.000 0.934 277 R CB -1.018 29.263 30.300 -0.031 0.000 0.846 277 R HN 0.525 nan 8.270 nan 0.000 0.431 278 Q N 0.753 120.528 119.800 -0.042 0.000 2.112 278 Q HA -0.085 4.256 4.340 0.002 0.000 0.206 278 Q C 2.438 178.406 176.000 -0.054 0.000 0.987 278 Q CA 1.326 57.100 55.803 -0.047 0.000 0.858 278 Q CB -0.546 28.159 28.738 -0.055 0.000 0.905 278 Q HN 0.383 nan 8.270 nan 0.000 0.420 279 L N -0.636 120.549 121.223 -0.063 0.000 2.017 279 L HA -0.212 4.129 4.340 0.002 0.000 0.208 279 L C 2.618 179.463 176.870 -0.041 0.000 1.073 279 L CA 1.036 55.835 54.840 -0.069 0.000 0.745 279 L CB -0.678 41.336 42.059 -0.076 0.000 0.894 279 L HN 0.216 nan 8.230 nan 0.000 0.432 280 C N 0.044 119.326 119.300 -0.030 0.000 2.409 280 C HA -0.142 4.319 4.460 0.002 0.000 0.288 280 C C 2.724 177.704 174.990 -0.017 0.000 1.395 280 C CA 0.783 59.790 59.018 -0.018 0.000 1.792 280 C CB -0.949 26.782 27.740 -0.016 0.000 1.847 280 C HN 0.405 nan 8.230 nan 0.000 0.534 281 K N 0.319 120.705 120.400 -0.022 0.000 2.167 281 K HA 0.046 4.367 4.320 0.002 0.000 0.203 281 K C 1.566 178.156 176.600 -0.017 0.000 1.052 281 K CA 0.892 57.168 56.287 -0.019 0.000 0.956 281 K CB -0.157 32.330 32.500 -0.022 0.000 0.735 281 K HN 0.476 nan 8.250 nan 0.000 0.451 282 L N 0.715 121.925 121.223 -0.022 0.000 2.465 282 L HA -0.095 4.246 4.340 0.002 0.000 0.224 282 L C 1.171 178.039 176.870 -0.004 0.000 1.145 282 L CA 0.273 55.102 54.840 -0.018 0.000 0.834 282 L CB -0.021 42.019 42.059 -0.032 0.000 0.944 282 L HN 0.063 nan 8.230 nan 0.000 0.451 283 L N -0.283 120.938 121.223 -0.004 0.000 2.741 283 L HA 0.175 4.516 4.340 0.002 0.000 0.237 283 L C 0.897 177.769 176.870 0.004 0.000 1.178 283 L CA 0.497 55.340 54.840 0.005 0.000 0.973 283 L CB -0.500 41.563 42.059 0.007 0.000 1.255 283 L HN 0.097 nan 8.230 nan 0.000 0.498 284 R N 0.625 121.125 120.500 0.000 0.000 2.202 284 R HA 0.528 4.869 4.340 0.002 0.000 0.334 284 R C -0.371 175.930 176.300 0.002 0.000 1.036 284 R CA 0.438 56.538 56.100 -0.000 0.000 0.878 284 R CB 0.246 30.544 30.300 -0.003 0.000 1.067 284 R HN 0.247 nan 8.270 nan 0.000 0.457 285 G N 2.121 110.923 108.800 0.004 0.000 2.653 285 G HA2 -0.167 3.794 3.960 0.002 0.000 0.656 285 G HA3 -0.167 3.794 3.960 0.002 0.000 0.656 285 G C -0.471 174.433 174.900 0.007 0.000 1.419 285 G CA -0.486 44.617 45.100 0.005 0.000 0.862 285 G HN 0.543 nan 8.290 nan 0.000 0.639 286 T N -0.251 114.307 114.554 0.006 0.000 3.688 286 T HA 0.539 4.890 4.350 0.002 0.000 0.307 286 T C 0.590 175.295 174.700 0.008 0.000 1.382 286 T CA -0.141 61.963 62.100 0.007 0.000 1.136 286 T CB 0.129 69.001 68.868 0.006 0.000 1.207 286 T HN 0.807 nan 8.240 nan 0.000 0.854 287 K N 1.029 121.436 120.400 0.010 0.000 2.288 287 K HA 0.786 5.107 4.320 0.002 0.000 0.234 287 K C -0.142 176.465 176.600 0.012 0.000 1.037 287 K CA -1.191 55.103 56.287 0.011 0.000 0.914 287 K CB 1.090 33.598 32.500 0.013 0.000 1.197 287 K HN 0.289 nan 8.250 nan 0.000 0.471 288 A N 1.199 124.026 122.820 0.012 0.000 2.450 288 A HA 0.129 4.450 4.320 0.002 0.000 0.255 288 A C 1.039 178.632 177.584 0.015 0.000 1.096 288 A CA -0.528 51.516 52.037 0.012 0.000 0.778 288 A CB -0.105 18.901 19.000 0.009 0.000 1.031 288 A HN 0.666 nan 8.150 nan 0.000 0.494 289 L N 2.805 124.036 121.223 0.014 0.000 2.081 289 L HA -0.204 4.137 4.340 0.002 0.000 0.212 289 L C 2.862 179.743 176.870 0.019 0.000 1.080 289 L CA 2.875 57.725 54.840 0.018 0.000 0.754 289 L CB -0.721 41.346 42.059 0.014 0.000 0.893 289 L HN 0.928 nan 8.230 nan 0.000 0.433 290 T N -3.983 110.579 114.554 0.012 0.000 3.055 290 T HA -0.072 4.279 4.350 0.002 0.000 0.265 290 T C 0.908 175.617 174.700 0.014 0.000 1.111 290 T CA -0.160 61.946 62.100 0.009 0.000 1.118 290 T CB -0.387 68.482 68.868 0.002 0.000 0.909 290 T HN 0.343 nan 8.240 nan 0.000 0.501 291 E N 1.372 121.583 120.200 0.019 0.000 2.413 291 E HA 0.214 4.565 4.350 0.002 0.000 0.263 291 E C -0.750 175.872 176.600 0.036 0.000 1.015 291 E CA -0.370 56.044 56.400 0.023 0.000 0.916 291 E CB 0.666 30.378 29.700 0.021 0.000 0.947 291 E HN 0.119 nan 8.360 nan 0.000 0.440 292 V N 5.754 125.690 119.914 0.037 0.000 2.546 292 V HA 0.164 4.285 4.120 0.002 0.000 0.284 292 V C 0.243 176.374 176.094 0.060 0.000 1.050 292 V CA -0.432 61.902 62.300 0.057 0.000 0.981 292 V CB 1.008 32.860 31.823 0.049 0.000 0.990 292 V HN 0.519 nan 8.190 nan 0.000 0.474 293 I N 6.412 127.033 120.570 0.084 0.000 2.404 293 I HA 0.446 4.617 4.170 0.002 0.000 0.293 293 I C -2.209 173.947 176.117 0.065 0.000 0.992 293 I CA -2.603 58.734 61.300 0.062 0.000 1.149 293 I CB 1.820 39.852 38.000 0.053 0.000 1.315 293 I HN 0.465 nan 8.210 nan 0.000 0.446 294 P HA 0.326 nan 4.420 nan 0.000 0.287 294 P C -0.646 176.654 177.300 -0.000 0.000 1.281 294 P CA -0.467 62.651 63.100 0.030 0.000 0.781 294 P CB 1.194 32.906 31.700 0.021 0.000 0.903 295 L N 3.559 124.772 121.223 -0.017 0.000 2.410 295 L HA 0.138 4.479 4.340 0.002 0.000 0.273 295 L C 1.469 178.306 176.870 -0.054 0.000 1.144 295 L CA -0.085 54.712 54.840 -0.071 0.000 0.863 295 L CB 0.355 42.330 42.059 -0.141 0.000 1.140 295 L HN 0.482 nan 8.230 nan 0.000 0.463 296 T N -0.999 113.519 114.554 -0.059 0.000 2.913 296 T HA 0.095 4.446 4.350 0.002 0.000 0.297 296 T C 1.058 175.726 174.700 -0.054 0.000 1.029 296 T CA -0.850 61.223 62.100 -0.045 0.000 1.104 296 T CB 1.413 70.256 68.868 -0.041 0.000 0.964 296 T HN 0.524 nan 8.240 nan 0.000 0.532 297 E N 1.719 121.895 120.200 -0.040 0.000 2.160 297 E HA -0.177 4.174 4.350 0.002 0.000 0.195 297 E C 1.864 178.437 176.600 -0.046 0.000 0.991 297 E CA 1.467 57.843 56.400 -0.039 0.000 0.810 297 E CB -0.087 29.597 29.700 -0.026 0.000 0.742 297 E HN 0.801 nan 8.360 nan 0.000 0.466 298 E N 0.973 121.148 120.200 -0.043 0.000 2.077 298 E HA -0.141 4.210 4.350 0.002 0.000 0.193 298 E C 1.952 178.516 176.600 -0.059 0.000 0.989 298 E CA 1.355 57.729 56.400 -0.044 0.000 0.800 298 E CB -0.280 29.397 29.700 -0.037 0.000 0.746 298 E HN 0.284 nan 8.360 nan 0.000 0.452 299 A N 0.953 123.729 122.820 -0.073 0.000 1.897 299 A HA -0.185 4.136 4.320 0.002 0.000 0.215 299 A C 1.966 179.477 177.584 -0.123 0.000 1.181 299 A CA 1.330 53.306 52.037 -0.101 0.000 0.620 299 A CB -0.369 18.559 19.000 -0.120 0.000 0.821 299 A HN 0.166 nan 8.150 nan 0.000 0.443 300 E N -0.632 119.499 120.200 -0.116 0.000 2.110 300 E HA -0.200 4.151 4.350 0.002 0.000 0.193 300 E C 1.946 178.496 176.600 -0.084 0.000 0.988 300 E CA 1.287 57.618 56.400 -0.115 0.000 0.804 300 E CB -0.260 29.388 29.700 -0.086 0.000 0.745 300 E HN 0.559 nan 8.360 nan 0.000 0.458 301 L N 1.447 122.632 121.223 -0.064 0.000 2.005 301 L HA -0.156 4.185 4.340 0.002 0.000 0.207 301 L C 2.257 179.095 176.870 -0.055 0.000 1.072 301 L CA 1.910 56.721 54.840 -0.049 0.000 0.744 301 L CB -0.414 41.622 42.059 -0.038 0.000 0.895 301 L HN 0.023 nan 8.230 nan 0.000 0.433 302 E N -0.421 119.742 120.200 -0.062 0.000 2.114 302 E HA -0.296 4.055 4.350 0.002 0.000 0.199 302 E C 2.279 178.838 176.600 -0.068 0.000 1.008 302 E CA 1.974 58.337 56.400 -0.062 0.000 0.810 302 E CB -0.295 29.364 29.700 -0.068 0.000 0.739 302 E HN 0.631 nan 8.360 nan 0.000 0.456 303 L N -0.109 121.060 121.223 -0.091 0.000 2.027 303 L HA -0.163 4.178 4.340 0.002 0.000 0.206 303 L C 2.518 179.352 176.870 -0.060 0.000 1.074 303 L CA 1.263 56.046 54.840 -0.094 0.000 0.745 303 L CB -0.338 41.630 42.059 -0.152 0.000 0.898 303 L HN 0.221 nan 8.230 nan 0.000 0.433 304 A N -0.728 122.061 122.820 -0.052 0.000 1.933 304 A HA -0.245 4.076 4.320 0.002 0.000 0.218 304 A C 2.081 179.644 177.584 -0.034 0.000 1.175 304 A CA 1.673 53.689 52.037 -0.034 0.000 0.628 304 A CB -0.508 18.475 19.000 -0.027 0.000 0.814 304 A HN 0.497 nan 8.150 nan 0.000 0.444 305 E N -0.176 120.001 120.200 -0.038 0.000 2.118 305 E HA -0.189 4.162 4.350 0.002 0.000 0.195 305 E C 1.622 178.194 176.600 -0.046 0.000 0.992 305 E CA 1.155 57.533 56.400 -0.036 0.000 0.804 305 E CB -0.173 29.507 29.700 -0.034 0.000 0.741 305 E HN 0.574 nan 8.360 nan 0.000 0.458 306 N N 0.685 119.355 118.700 -0.049 0.000 2.171 306 N HA -0.087 4.654 4.740 0.002 0.000 0.184 306 N C 1.725 177.193 175.510 -0.070 0.000 1.021 306 N CA 0.773 53.788 53.050 -0.058 0.000 0.854 306 N CB -0.238 38.228 38.487 -0.035 0.000 0.994 306 N HN 0.143 nan 8.380 nan 0.000 0.426 307 R N 0.979 121.451 120.500 -0.047 0.000 2.105 307 R HA -0.074 4.267 4.340 0.002 0.000 0.239 307 R C 1.714 177.979 176.300 -0.059 0.000 1.135 307 R CA 0.904 56.979 56.100 -0.042 0.000 0.967 307 R CB -0.101 30.186 30.300 -0.021 0.000 0.861 307 R HN 0.265 nan 8.270 nan 0.000 0.442 308 E N 0.861 121.029 120.200 -0.053 0.000 2.047 308 E HA -0.141 4.210 4.350 0.002 0.000 0.191 308 E C 2.118 178.670 176.600 -0.079 0.000 0.987 308 E CA 1.078 57.450 56.400 -0.047 0.000 0.799 308 E CB -0.169 29.514 29.700 -0.028 0.000 0.752 308 E HN 0.365 nan 8.360 nan 0.000 0.449 309 I N 1.009 121.506 120.570 -0.121 0.000 2.127 309 I HA -0.295 3.876 4.170 0.002 0.000 0.241 309 I C 2.518 178.387 176.117 -0.413 0.000 1.075 309 I CA 1.048 62.224 61.300 -0.207 0.000 1.334 309 I CB -0.449 37.419 38.000 -0.220 0.000 1.040 309 I HN 0.040 nan 8.210 nan 0.000 0.405 310 L N 0.528 121.496 121.223 -0.425 0.000 2.187 310 L HA -0.215 4.126 4.340 0.002 0.000 0.213 310 L C 2.363 179.126 176.870 -0.179 0.000 1.100 310 L CA 1.219 55.811 54.840 -0.413 0.000 0.765 310 L CB -0.645 41.308 42.059 -0.176 0.000 0.904 310 L HN 0.218 nan 8.230 nan 0.000 0.437 311 K N 0.019 120.356 120.400 -0.107 0.000 2.442 311 K HA -0.114 4.207 4.320 0.002 0.000 0.200 311 K C 0.064 176.673 176.600 0.015 0.000 1.045 311 K CA 0.954 57.223 56.287 -0.029 0.000 0.937 311 K CB 0.086 32.576 32.500 -0.016 0.000 0.757 311 K HN 0.408 nan 8.250 nan 0.000 0.474 312 E N -1.141 119.075 120.200 0.027 0.000 2.392 312 E HA 0.246 4.597 4.350 0.002 0.000 0.279 312 E C -2.769 173.953 176.600 0.203 0.000 0.964 312 E CA -2.277 54.183 56.400 0.101 0.000 0.777 312 E CB 2.245 32.004 29.700 0.099 0.000 1.249 312 E HN -0.209 nan 8.360 nan 0.000 0.449 313 P HA -0.003 nan 4.420 nan 0.000 0.268 313 P C -0.587 176.759 177.300 0.076 0.000 1.205 313 P CA -0.260 62.956 63.100 0.193 0.000 0.771 313 P CB 0.522 32.301 31.700 0.132 0.000 0.858 314 V N 4.199 124.046 119.914 -0.113 0.000 2.901 314 V HA -0.067 4.054 4.120 0.002 0.000 0.307 314 V C 0.520 176.510 176.094 -0.174 0.000 1.084 314 V CA 0.396 62.492 62.300 -0.339 0.000 1.184 314 V CB -0.331 31.142 31.823 -0.584 0.000 0.941 314 V HN 0.540 nan 8.190 nan 0.000 0.493 315 H N 3.679 122.701 119.070 -0.079 0.000 2.660 315 H HA 0.440 4.997 4.556 0.002 0.000 0.374 315 H C 1.294 176.540 175.328 -0.136 0.000 1.291 315 H CA 0.110 56.111 56.048 -0.077 0.000 1.437 315 H CB 0.472 30.220 29.762 -0.022 0.000 1.509 315 H HN 1.055 nan 8.280 nan 0.000 0.614 316 G N 0.261 109.042 108.800 -0.032 0.000 2.198 316 G HA2 -0.260 3.701 3.960 0.002 0.000 0.260 316 G HA3 -0.260 3.701 3.960 0.002 0.000 0.260 316 G C -0.319 174.395 174.900 -0.310 0.000 1.025 316 G CA 0.391 45.416 45.100 -0.125 0.000 0.769 316 G HN 0.428 nan 8.290 nan 0.000 0.507 317 V N 0.428 120.035 119.914 -0.511 0.000 2.347 317 V HA 0.692 4.813 4.120 0.002 0.000 0.280 317 V C -0.320 175.438 176.094 -0.561 0.000 1.021 317 V CA -0.879 61.202 62.300 -0.364 0.000 0.847 317 V CB 0.643 32.366 31.823 -0.168 0.000 0.990 317 V HN 0.256 nan 8.190 nan 0.000 0.444 318 Y N 2.861 123.210 120.300 0.081 0.000 2.477 318 Y HA 0.466 5.017 4.550 0.002 0.000 0.347 318 Y C -0.337 175.629 175.900 0.110 0.000 0.981 318 Y CA -1.416 56.753 58.100 0.116 0.000 1.033 318 Y CB 1.641 40.151 38.460 0.083 0.000 1.245 318 Y HN 0.671 nan 8.280 nan 0.000 0.455 319 Y N 2.977 123.401 120.300 0.206 0.000 2.465 319 Y HA 0.214 4.765 4.550 0.001 0.000 0.331 319 Y C -0.216 175.709 175.900 0.041 0.000 1.102 319 Y CA -0.248 57.880 58.100 0.047 0.000 1.358 319 Y CB 0.476 38.976 38.460 0.066 0.000 1.213 319 Y HN 0.572 nan 8.280 nan 0.000 0.525 320 D N 8.544 128.516 120.400 -0.713 0.000 2.359 320 D HA 0.244 4.885 4.640 0.002 0.000 0.230 320 D C -2.128 173.517 176.300 -1.092 0.000 1.118 320 D CA -2.391 51.209 54.000 -0.667 0.000 0.844 320 D CB 2.019 42.628 40.800 -0.317 0.000 1.059 320 D HN 0.401 nan 8.370 nan 0.000 0.493 321 P HA -0.067 nan 4.420 nan 0.000 0.223 321 P C 0.758 177.936 177.300 -0.203 0.000 1.151 321 P CA 0.760 63.591 63.100 -0.449 0.000 0.787 321 P CB 0.239 31.896 31.700 -0.072 0.000 0.788 322 S N -2.491 113.085 115.700 -0.207 0.000 2.622 322 S HA 0.257 4.728 4.470 0.002 0.000 0.236 322 S C 0.434 174.955 174.600 -0.131 0.000 0.956 322 S CA -0.277 57.849 58.200 -0.123 0.000 0.971 322 S CB -0.532 62.613 63.200 -0.093 0.000 0.782 322 S HN -0.023 nan 8.310 nan 0.000 0.468 323 K N 1.150 121.444 120.400 -0.177 0.000 2.426 323 K HA 0.354 4.675 4.320 0.002 0.000 0.251 323 K C -1.419 175.102 176.600 -0.132 0.000 0.941 323 K CA -0.774 55.423 56.287 -0.149 0.000 0.808 323 K CB 1.308 33.706 32.500 -0.171 0.000 1.265 323 K HN 0.159 nan 8.250 nan 0.000 0.432 324 D N 2.046 122.380 120.400 -0.110 0.000 2.424 324 D HA 0.009 4.650 4.640 0.002 0.000 0.244 324 D C -0.319 175.888 176.300 -0.156 0.000 1.134 324 D CA -0.043 53.891 54.000 -0.110 0.000 0.881 324 D CB 0.822 41.559 40.800 -0.104 0.000 1.191 324 D HN 0.078 nan 8.370 nan 0.000 0.445 325 L N 3.130 124.255 121.223 -0.163 0.000 2.326 325 L HA 0.377 4.718 4.340 0.002 0.000 0.278 325 L C -0.276 176.387 176.870 -0.345 0.000 1.092 325 L CA -0.132 54.555 54.840 -0.255 0.000 0.810 325 L CB 0.717 42.635 42.059 -0.234 0.000 1.153 325 L HN 0.282 nan 8.230 nan 0.000 0.439 326 I N 3.544 123.813 120.570 -0.501 0.000 2.646 326 I HA 0.712 4.883 4.170 0.002 0.000 0.299 326 I C -0.525 175.134 176.117 -0.763 0.000 1.036 326 I CA -0.853 60.056 61.300 -0.651 0.000 1.074 326 I CB 2.044 39.555 38.000 -0.816 0.000 1.258 326 I HN 0.689 nan 8.210 nan 0.000 0.430 327 A N 4.495 126.870 122.820 -0.743 0.000 2.375 327 A HA 0.619 4.940 4.320 0.002 0.000 0.295 327 A C -0.987 176.304 177.584 -0.487 0.000 1.066 327 A CA -0.462 51.141 52.037 -0.723 0.000 0.722 327 A CB 1.494 19.712 19.000 -1.304 0.000 1.206 327 A HN 0.769 nan 8.150 nan 0.000 0.435 328 E N 2.155 122.232 120.200 -0.205 0.000 2.244 328 E HA 0.793 5.144 4.350 0.002 0.000 0.266 328 E C -1.278 175.364 176.600 0.070 0.000 0.914 328 E CA -0.568 55.819 56.400 -0.021 0.000 0.794 328 E CB 1.374 31.140 29.700 0.111 0.000 1.210 328 E HN 0.629 nan 8.360 nan 0.000 0.414 329 I N 2.127 122.772 120.570 0.126 0.000 2.769 329 I HA 0.314 4.485 4.170 0.002 0.000 0.298 329 I C -1.183 175.068 176.117 0.224 0.000 1.128 329 I CA -0.978 60.450 61.300 0.213 0.000 1.031 329 I CB 2.252 40.395 38.000 0.239 0.000 1.235 329 I HN 0.449 nan 8.210 nan 0.000 0.423 330 Q N 3.346 123.308 119.800 0.270 0.000 2.347 330 Q HA 0.365 4.706 4.340 0.002 0.000 0.271 330 Q C -0.896 175.242 176.000 0.231 0.000 1.064 330 Q CA -0.814 55.116 55.803 0.212 0.000 0.800 330 Q CB 2.548 31.372 28.738 0.145 0.000 1.304 330 Q HN 0.349 nan 8.270 nan 0.000 0.438 331 K N 2.023 122.473 120.400 0.082 0.000 2.349 331 K HA 0.072 4.393 4.320 0.002 0.000 0.289 331 K C 0.124 176.518 176.600 -0.344 0.000 1.064 331 K CA 0.094 56.138 56.287 -0.405 0.000 0.947 331 K CB 0.624 32.879 32.500 -0.407 0.000 1.007 331 K HN 0.559 nan 8.250 nan 0.000 0.478 332 Q N 2.506 122.053 119.800 -0.422 0.000 2.402 332 Q HA 0.111 4.452 4.340 0.002 0.000 0.206 332 Q C 0.541 176.382 176.000 -0.264 0.000 0.919 332 Q CA 0.736 56.398 55.803 -0.236 0.000 0.923 332 Q CB 0.763 29.427 28.738 -0.123 0.000 1.048 332 Q HN 1.023 nan 8.270 nan 0.000 0.515 333 G N 0.833 109.387 108.800 -0.411 0.000 2.663 333 G HA2 -0.202 3.759 3.960 0.002 0.000 0.686 333 G HA3 -0.202 3.759 3.960 0.002 0.000 0.686 333 G C -0.419 174.355 174.900 -0.210 0.000 1.288 333 G CA -0.317 44.616 45.100 -0.278 0.000 0.836 333 G HN 0.069 nan 8.290 nan 0.000 0.584 334 Q N -1.349 118.374 119.800 -0.127 0.000 2.461 334 Q HA -0.228 4.113 4.340 0.002 0.000 0.273 334 Q C 1.936 177.912 176.000 -0.040 0.000 1.163 334 Q CA 3.175 58.938 55.803 -0.067 0.000 0.929 334 Q CB -1.676 27.030 28.738 -0.054 0.000 1.334 334 Q HN 2.942 nan 8.270 nan 0.000 0.499 335 G N -1.331 107.442 108.800 -0.046 0.000 2.176 335 G HA2 -0.332 3.629 3.960 0.002 0.000 0.253 335 G HA3 -0.332 3.629 3.960 0.002 0.000 0.253 335 G C 0.045 175.006 174.900 0.100 0.000 0.979 335 G CA 0.641 45.796 45.100 0.092 0.000 0.641 335 G HN 0.381 nan 8.290 nan 0.000 0.530 336 Q N -0.967 118.757 119.800 -0.126 0.000 2.227 336 Q HA 0.732 5.073 4.340 0.002 0.000 0.245 336 Q C -0.320 175.472 176.000 -0.346 0.000 0.926 336 Q CA -0.055 55.714 55.803 -0.057 0.000 0.895 336 Q CB 0.918 29.633 28.738 -0.039 0.000 1.230 336 Q HN 0.481 nan 8.270 nan 0.000 0.450 337 W N -0.618 120.779 121.300 0.161 0.000 3.042 337 W HA 0.662 5.323 4.660 0.001 0.000 0.342 337 W C -0.887 175.749 176.519 0.194 0.000 1.240 337 W CA -0.700 56.760 57.345 0.191 0.000 1.166 337 W CB 1.159 30.781 29.460 0.270 0.000 1.469 337 W HN 0.596 nan 8.180 nan 0.000 0.579 338 T N -0.848 113.954 114.554 0.413 0.000 2.900 338 T HA 0.780 5.131 4.350 0.002 0.000 0.303 338 T C -1.437 173.419 174.700 0.260 0.000 1.142 338 T CA -0.861 61.386 62.100 0.244 0.000 1.007 338 T CB 1.974 70.907 68.868 0.108 0.000 1.156 338 T HN 0.612 nan 8.240 nan 0.000 0.490 339 Y N -0.548 119.772 120.300 0.034 0.000 2.615 339 Y HA 0.841 5.392 4.550 0.001 0.000 0.341 339 Y C -1.549 174.284 175.900 -0.111 0.000 1.089 339 Y CA -1.443 56.641 58.100 -0.028 0.000 1.049 339 Y CB 1.691 40.148 38.460 -0.004 0.000 1.296 339 Y HN 0.620 nan 8.280 nan 0.000 0.470 340 Q N 2.417 122.225 119.800 0.014 0.000 2.295 340 Q HA 0.528 4.869 4.340 0.002 0.000 0.259 340 Q C -1.563 174.501 176.000 0.107 0.000 0.966 340 Q CA -0.354 55.441 55.803 -0.013 0.000 0.763 340 Q CB 2.502 31.190 28.738 -0.082 0.000 1.283 340 Q HN 0.740 nan 8.270 nan 0.000 0.445 341 I N 3.993 124.611 120.570 0.079 0.000 2.365 341 I HA 0.538 4.709 4.170 0.002 0.000 0.291 341 I C -0.590 175.500 176.117 -0.045 0.000 1.004 341 I CA -0.794 60.442 61.300 -0.107 0.000 1.311 341 I CB 0.261 38.201 38.000 -0.101 0.000 1.401 341 I HN 0.610 nan 8.210 nan 0.000 0.491 342 Y N 2.874 123.051 120.300 -0.205 0.000 2.725 342 Y HA 0.447 4.997 4.550 0.001 0.000 0.333 342 Y C -0.362 175.417 175.900 -0.201 0.000 1.242 342 Y CA -0.992 56.998 58.100 -0.183 0.000 1.059 342 Y CB 1.006 39.385 38.460 -0.135 0.000 1.306 342 Y HN 0.444 nan 8.280 nan 0.000 0.454 343 Q N -0.436 119.399 119.800 0.059 0.000 2.288 343 Q HA 0.280 4.621 4.340 0.002 0.000 0.256 343 Q C -0.729 175.328 176.000 0.095 0.000 0.835 343 Q CA 0.080 55.860 55.803 -0.039 0.000 0.958 343 Q CB 1.439 30.111 28.738 -0.110 0.000 1.125 343 Q HN 0.564 nan 8.270 nan 0.000 0.513 344 E N 1.319 121.619 120.200 0.166 0.000 2.248 344 E HA 0.351 4.702 4.350 0.002 0.000 0.267 344 E C -2.681 173.881 176.600 -0.063 0.000 0.877 344 E CA -2.354 54.083 56.400 0.062 0.000 0.759 344 E CB 1.920 31.620 29.700 0.000 0.000 1.182 344 E HN -0.128 nan 8.360 nan 0.000 0.418 345 P HA -0.036 nan 4.420 nan 0.000 0.261 345 P C -0.340 176.614 177.300 -0.576 0.000 1.183 345 P CA 0.478 63.158 63.100 -0.699 0.000 0.761 345 P CB -0.016 31.352 31.700 -0.554 0.000 0.785 346 F N 0.743 120.399 119.950 -0.489 0.000 2.571 346 F HA -0.257 4.271 4.527 0.001 0.000 0.515 346 F C 0.697 176.346 175.800 -0.251 0.000 0.532 346 F CA 1.051 58.847 58.000 -0.340 0.000 1.158 346 F CB -1.851 36.937 39.000 -0.353 0.000 1.848 346 F HN 0.333 nan 8.300 nan 0.000 0.266 347 K N 1.951 122.296 120.400 -0.092 0.000 2.222 347 K HA 0.224 4.545 4.320 0.002 0.000 0.243 347 K C -0.162 176.443 176.600 0.007 0.000 1.160 347 K CA -0.352 55.907 56.287 -0.046 0.000 1.090 347 K CB 0.008 32.486 32.500 -0.037 0.000 1.694 347 K HN 0.079 nan 8.250 nan 0.000 0.361 348 N N 2.220 120.938 118.700 0.030 0.000 2.497 348 N HA 0.068 4.809 4.740 0.002 0.000 0.271 348 N C 0.958 176.522 175.510 0.090 0.000 1.142 348 N CA -0.014 53.094 53.050 0.098 0.000 0.965 348 N CB 1.059 39.618 38.487 0.121 0.000 1.077 348 N HN 0.310 nan 8.380 nan 0.000 0.462 349 L N 0.965 122.241 121.223 0.088 0.000 2.270 349 L HA 0.147 4.488 4.340 0.002 0.000 0.210 349 L C 0.949 177.966 176.870 0.246 0.000 1.104 349 L CA 0.762 55.685 54.840 0.137 0.000 0.804 349 L CB 0.041 42.076 42.059 -0.039 0.000 0.937 349 L HN 0.515 nan 8.230 nan 0.000 0.450 350 K N -0.295 120.222 120.400 0.196 0.000 2.639 350 K HA 0.291 4.612 4.320 0.002 0.000 0.279 350 K C -1.460 175.190 176.600 0.084 0.000 0.976 350 K CA -0.410 55.994 56.287 0.195 0.000 0.861 350 K CB 1.808 34.495 32.500 0.311 0.000 1.436 350 K HN -0.069 nan 8.250 nan 0.000 0.400 351 T N -0.619 113.920 114.554 -0.026 0.000 2.903 351 T HA 0.901 5.252 4.350 0.002 0.000 0.299 351 T C -0.113 174.310 174.700 -0.462 0.000 1.093 351 T CA -0.408 61.531 62.100 -0.269 0.000 1.002 351 T CB 1.984 70.798 68.868 -0.091 0.000 1.127 351 T HN 0.803 nan 8.240 nan 0.000 0.488 352 G N 0.771 108.960 108.800 -1.018 0.000 2.495 352 G HA2 0.625 4.586 3.960 0.002 0.000 0.294 352 G HA3 0.625 4.586 3.960 0.002 0.000 0.294 352 G C -1.832 172.749 174.900 -0.532 0.000 1.397 352 G CA -0.937 43.736 45.100 -0.711 0.000 0.790 352 G HN 0.979 nan 8.290 nan 0.000 0.486 353 K N -1.631 118.790 120.400 0.034 0.000 2.352 353 K HA 0.855 5.176 4.320 0.002 0.000 0.240 353 K C -1.815 175.059 176.600 0.457 0.000 1.017 353 K CA -1.097 55.333 56.287 0.238 0.000 0.851 353 K CB 2.263 34.848 32.500 0.142 0.000 1.261 353 K HN 0.776 nan 8.250 nan 0.000 0.451 354 Y N 0.174 120.662 120.300 0.313 0.000 2.433 354 Y HA 0.630 5.181 4.550 0.001 0.000 0.337 354 Y C -1.737 174.343 175.900 0.301 0.000 1.026 354 Y CA -0.687 57.574 58.100 0.269 0.000 1.037 354 Y CB 2.045 40.635 38.460 0.217 0.000 1.245 354 Y HN 0.948 nan 8.280 nan 0.000 0.443 355 A N 6.172 128.798 122.820 -0.323 0.000 2.324 355 A HA 0.682 5.003 4.320 0.002 0.000 0.330 355 A C -0.675 176.566 177.584 -0.571 0.000 1.165 355 A CA -0.995 50.899 52.037 -0.237 0.000 0.813 355 A CB 0.535 19.459 19.000 -0.127 0.000 1.197 355 A HN 0.914 nan 8.150 nan 0.000 0.484 356 R N 2.072 122.458 120.500 -0.189 0.000 2.640 356 R HA 0.323 4.664 4.340 0.002 0.000 0.270 356 R C -0.411 175.800 176.300 -0.148 0.000 1.024 356 R CA 0.213 56.245 56.100 -0.113 0.000 1.085 356 R CB 0.024 30.383 30.300 0.097 0.000 0.963 356 R HN 0.616 nan 8.270 nan 0.000 0.426 357 M N 2.464 122.008 119.600 -0.094 0.000 2.235 357 M HA 0.192 4.673 4.480 0.002 0.000 0.351 357 M C 0.515 176.775 176.300 -0.067 0.000 1.178 357 M CA -0.284 54.980 55.300 -0.060 0.000 1.143 357 M CB 1.154 33.754 32.600 -0.001 0.000 1.530 357 M HN 0.557 nan 8.290 nan 0.000 0.461 358 R N 1.404 121.868 120.500 -0.060 0.000 2.486 358 R HA -0.066 4.275 4.340 0.002 0.000 0.304 358 R C 0.930 177.142 176.300 -0.147 0.000 0.913 358 R CA 1.626 57.678 56.100 -0.079 0.000 1.124 358 R CB -0.231 30.046 30.300 -0.039 0.000 0.891 358 R HN 1.042 nan 8.270 nan 0.000 0.410 359 G N 1.908 110.520 108.800 -0.314 0.000 2.339 359 G HA2 -0.304 3.657 3.960 0.002 0.000 0.209 359 G HA3 -0.304 3.657 3.960 0.002 0.000 0.209 359 G C 0.588 175.130 174.900 -0.596 0.000 1.015 359 G CA 0.039 44.855 45.100 -0.473 0.000 0.635 359 G HN 0.710 nan 8.290 nan 0.000 0.499 360 A N 1.689 124.315 122.820 -0.325 0.000 2.259 360 A HA 0.358 4.679 4.320 0.002 0.000 0.208 360 A C 1.634 179.184 177.584 -0.057 0.000 1.201 360 A CA 1.376 53.311 52.037 -0.170 0.000 0.824 360 A CB -1.211 17.747 19.000 -0.070 0.000 0.838 360 A HN 1.055 nan 8.150 nan 0.000 0.485 361 H N -0.570 118.508 119.070 0.013 0.000 2.407 361 H HA -0.199 4.359 4.556 0.002 0.000 0.293 361 H C 1.365 176.701 175.328 0.013 0.000 1.122 361 H CA 1.527 57.585 56.048 0.017 0.000 1.232 361 H CB -0.667 29.100 29.762 0.008 0.000 1.361 361 H HN 0.531 nan 8.280 nan 0.000 0.498 362 T N -2.626 112.103 114.554 0.292 0.000 3.129 362 T HA 0.118 4.469 4.350 0.002 0.000 0.267 362 T C 0.320 175.052 174.700 0.053 0.000 1.018 362 T CA -0.576 61.595 62.100 0.118 0.000 0.903 362 T CB 0.184 69.091 68.868 0.065 0.000 1.067 362 T HN 0.154 nan 8.240 nan 0.000 0.549 363 N N 1.167 119.890 118.700 0.039 0.000 2.442 363 N HA 0.280 5.021 4.740 0.002 0.000 0.274 363 N C -0.411 175.103 175.510 0.006 0.000 1.002 363 N CA -0.286 52.736 53.050 -0.047 0.000 0.910 363 N CB 2.099 40.482 38.487 -0.173 0.000 1.244 363 N HN -0.079 nan 8.380 nan 0.000 0.492 364 D N 2.488 122.926 120.400 0.062 0.000 2.091 364 D HA -0.070 4.571 4.640 0.002 0.000 0.199 364 D C 1.847 178.226 176.300 0.132 0.000 0.980 364 D CA 1.094 55.220 54.000 0.210 0.000 0.831 364 D CB 0.233 41.184 40.800 0.251 0.000 0.987 364 D HN 0.337 nan 8.370 nan 0.000 0.460 365 V N 1.269 121.223 119.914 0.066 0.000 2.282 365 V HA -0.287 3.834 4.120 0.002 0.000 0.249 365 V C 2.459 178.495 176.094 -0.097 0.000 1.057 365 V CA 1.761 64.113 62.300 0.087 0.000 1.032 365 V CB -0.474 31.455 31.823 0.176 0.000 0.645 365 V HN 0.190 nan 8.190 nan 0.000 0.447 366 K N -0.239 119.892 120.400 -0.448 0.000 1.987 366 K HA -0.277 4.044 4.320 0.002 0.000 0.216 366 K C 2.373 178.871 176.600 -0.171 0.000 1.051 366 K CA 2.217 58.163 56.287 -0.569 0.000 0.942 366 K CB -0.270 31.807 32.500 -0.705 0.000 0.722 366 K HN 0.561 nan 8.250 nan 0.000 0.444 367 Q N 0.562 120.311 119.800 -0.085 0.000 2.133 367 Q HA -0.224 4.117 4.340 0.002 0.000 0.208 367 Q C 2.249 178.059 176.000 -0.316 0.000 0.991 367 Q CA 1.667 57.468 55.803 -0.003 0.000 0.867 367 Q CB -0.218 28.639 28.738 0.197 0.000 0.911 367 Q HN 0.399 nan 8.270 nan 0.000 0.417 368 L N 0.590 121.571 121.223 -0.404 0.000 1.961 368 L HA -0.208 4.133 4.340 0.002 0.000 0.210 368 L C 2.733 179.508 176.870 -0.158 0.000 1.072 368 L CA 2.160 56.711 54.840 -0.483 0.000 0.749 368 L CB -0.934 41.023 42.059 -0.170 0.000 0.889 368 L HN 0.471 nan 8.230 nan 0.000 0.432 369 T N -2.960 111.701 114.554 0.178 0.000 2.685 369 T HA -0.290 4.061 4.350 0.002 0.000 0.268 369 T C 1.552 176.349 174.700 0.162 0.000 1.034 369 T CA 1.804 64.138 62.100 0.391 0.000 1.149 369 T CB -0.649 68.495 68.868 0.460 0.000 0.860 369 T HN 0.443 nan 8.240 nan 0.000 0.449 370 E N 1.554 121.754 120.200 -0.000 0.000 2.085 370 E HA -0.074 4.277 4.350 0.002 0.000 0.194 370 E C 2.701 179.097 176.600 -0.339 0.000 0.994 370 E CA 1.145 57.498 56.400 -0.078 0.000 0.801 370 E CB -0.413 29.316 29.700 0.048 0.000 0.743 370 E HN 0.735 nan 8.360 nan 0.000 0.453 371 A N 1.007 123.401 122.820 -0.710 0.000 1.855 371 A HA -0.131 4.190 4.320 0.002 0.000 0.215 371 A C 2.547 179.875 177.584 -0.427 0.000 1.191 371 A CA 1.156 52.587 52.037 -1.010 0.000 0.613 371 A CB -0.791 17.521 19.000 -1.147 0.000 0.829 371 A HN 0.112 nan 8.150 nan 0.000 0.442 372 V N 0.423 120.174 119.914 -0.272 0.000 2.317 372 V HA -0.388 3.733 4.120 0.002 0.000 0.251 372 V C 2.702 178.770 176.094 -0.044 0.000 1.065 372 V CA 2.457 64.596 62.300 -0.268 0.000 1.049 372 V CB -1.041 30.584 31.823 -0.331 0.000 0.651 372 V HN 0.645 nan 8.190 nan 0.000 0.450 373 Q N -0.195 119.636 119.800 0.052 0.000 1.993 373 Q HA -0.284 4.057 4.340 0.002 0.000 0.202 373 Q C 2.358 178.457 176.000 0.165 0.000 0.984 373 Q CA 1.954 57.840 55.803 0.138 0.000 0.837 373 Q CB -0.314 28.360 28.738 -0.107 0.000 0.902 373 Q HN 0.582 nan 8.270 nan 0.000 0.423 374 K N 1.161 121.580 120.400 0.032 0.000 2.044 374 K HA -0.189 4.132 4.320 0.002 0.000 0.210 374 K C 1.829 178.395 176.600 -0.057 0.000 1.049 374 K CA 1.396 57.719 56.287 0.060 0.000 0.927 374 K CB -0.292 32.202 32.500 -0.011 0.000 0.713 374 K HN 0.140 nan 8.250 nan 0.000 0.443 375 I N 0.372 120.847 120.570 -0.159 0.000 2.113 375 I HA -0.308 3.863 4.170 0.002 0.000 0.238 375 I C 2.097 178.178 176.117 -0.060 0.000 1.070 375 I CA 1.854 63.016 61.300 -0.229 0.000 1.332 375 I CB -0.571 37.332 38.000 -0.162 0.000 1.044 375 I HN 0.292 nan 8.210 nan 0.000 0.402 376 T N 0.197 114.808 114.554 0.096 0.000 2.653 376 T HA -0.256 4.095 4.350 0.002 0.000 0.268 376 T C 1.927 176.488 174.700 -0.232 0.000 1.035 376 T CA 2.358 64.429 62.100 -0.049 0.000 1.154 376 T CB -0.802 67.993 68.868 -0.122 0.000 0.862 376 T HN 0.618 nan 8.240 nan 0.000 0.441 377 T N 1.366 115.889 114.554 -0.051 0.000 2.652 377 T HA -0.181 4.170 4.350 0.002 0.000 0.267 377 T C 1.758 176.435 174.700 -0.039 0.000 1.039 377 T CA 1.543 63.668 62.100 0.043 0.000 1.153 377 T CB -0.565 68.514 68.868 0.351 0.000 0.863 377 T HN 0.519 nan 8.240 nan 0.000 0.428 378 E N 1.046 121.212 120.200 -0.056 0.000 2.058 378 E HA -0.140 4.211 4.350 0.002 0.000 0.194 378 E C 2.549 179.133 176.600 -0.026 0.000 0.997 378 E CA 1.283 57.640 56.400 -0.072 0.000 0.801 378 E CB -0.388 28.989 29.700 -0.539 0.000 0.746 378 E HN 0.566 nan 8.360 nan 0.000 0.450 379 S N 0.652 116.328 115.700 -0.040 0.000 2.374 379 S HA -0.197 4.274 4.470 0.002 0.000 0.227 379 S C 1.996 176.557 174.600 -0.066 0.000 1.037 379 S CA 1.098 59.345 58.200 0.077 0.000 1.024 379 S CB -0.235 62.951 63.200 -0.022 0.000 0.861 379 S HN 0.179 nan 8.310 nan 0.000 0.456 380 I N 0.794 121.211 120.570 -0.255 0.000 2.113 380 I HA -0.143 4.028 4.170 0.002 0.000 0.238 380 I C 2.334 178.339 176.117 -0.187 0.000 1.070 380 I CA 1.181 62.261 61.300 -0.366 0.000 1.332 380 I CB -0.558 37.060 38.000 -0.637 0.000 1.044 380 I HN 0.171 nan 8.210 nan 0.000 0.402 381 V N 1.233 121.042 119.914 -0.174 0.000 2.370 381 V HA -0.314 3.807 4.120 0.002 0.000 0.252 381 V C 2.164 178.203 176.094 -0.092 0.000 1.068 381 V CA 2.063 64.319 62.300 -0.073 0.000 1.061 381 V CB -0.504 31.353 31.823 0.057 0.000 0.656 381 V HN 0.357 nan 8.190 nan 0.000 0.455 382 I N -2.268 118.111 120.570 -0.318 0.000 2.385 382 I HA -0.081 4.090 4.170 0.002 0.000 0.244 382 I C 2.058 177.465 176.117 -1.184 0.000 1.089 382 I CA 1.267 62.101 61.300 -0.776 0.000 1.410 382 I CB -0.207 37.018 38.000 -1.293 0.000 1.117 382 I HN 0.352 nan 8.210 nan 0.000 0.429 383 W N 0.636 121.537 121.300 -0.664 0.000 2.998 383 W HA 0.371 5.032 4.660 0.001 0.000 0.336 383 W C 1.024 176.980 176.519 -0.939 0.000 1.112 383 W CA 0.485 57.285 57.345 -0.908 0.000 1.682 383 W CB 0.019 28.887 29.460 -0.988 0.000 1.065 383 W HN 0.290 nan 8.180 nan 0.000 0.570 384 G N 3.102 111.486 108.800 -0.693 0.000 2.289 384 G HA2 -0.278 3.683 3.960 0.002 0.000 0.280 384 G HA3 -0.278 3.683 3.960 0.002 0.000 0.280 384 G C -0.025 174.937 174.900 0.104 0.000 1.089 384 G CA 0.836 45.865 45.100 -0.118 0.000 0.939 384 G HN 0.359 nan 8.290 nan 0.000 0.499 385 K N -2.303 118.036 120.400 -0.103 0.000 2.735 385 K HA 0.704 5.025 4.320 0.002 0.000 0.295 385 K C -0.444 176.017 176.600 -0.232 0.000 1.052 385 K CA -0.561 55.693 56.287 -0.055 0.000 0.853 385 K CB 0.403 32.964 32.500 0.102 0.000 1.535 385 K HN 0.632 nan 8.250 nan 0.000 0.383 386 T N -0.551 113.911 114.554 -0.153 0.000 2.867 386 T HA 0.552 4.903 4.350 0.002 0.000 0.282 386 T C -2.223 172.435 174.700 -0.071 0.000 1.000 386 T CA -1.627 60.383 62.100 -0.151 0.000 1.042 386 T CB 1.304 70.119 68.868 -0.088 0.000 0.973 386 T HN 0.443 nan 8.240 nan 0.000 0.465 387 P HA 0.334 nan 4.420 nan 0.000 0.279 387 P C -0.891 176.341 177.300 -0.114 0.000 1.282 387 P CA -0.736 62.232 63.100 -0.220 0.000 0.788 387 P CB 0.727 32.146 31.700 -0.468 0.000 1.139 388 K N 1.007 121.278 120.400 -0.215 0.000 2.265 388 K HA 0.351 4.672 4.320 0.002 0.000 0.267 388 K C -1.094 175.414 176.600 -0.154 0.000 0.994 388 K CA -0.726 55.510 56.287 -0.085 0.000 0.860 388 K CB 0.003 32.429 32.500 -0.122 0.000 1.099 388 K HN 0.259 nan 8.250 nan 0.000 0.448 389 F N 2.492 122.363 119.950 -0.131 0.000 2.384 389 F HA 0.331 4.859 4.527 0.002 0.000 0.338 389 F C 0.800 176.486 175.800 -0.189 0.000 1.103 389 F CA -0.284 57.625 58.000 -0.151 0.000 1.157 389 F CB 0.990 39.907 39.000 -0.138 0.000 1.167 389 F HN 0.210 nan 8.300 nan 0.000 0.529 390 K N 4.208 124.599 120.400 -0.015 0.000 2.389 390 K HA 0.485 4.806 4.320 0.002 0.000 0.261 390 K C -1.197 175.387 176.600 -0.026 0.000 1.014 390 K CA -0.266 55.989 56.287 -0.054 0.000 0.920 390 K CB 0.931 33.411 32.500 -0.033 0.000 1.149 390 K HN 0.486 nan 8.250 nan 0.000 0.444 391 L N 5.218 126.369 121.223 -0.120 0.000 2.282 391 L HA 0.367 4.708 4.340 0.002 0.000 0.288 391 L C -1.720 175.160 176.870 0.017 0.000 1.033 391 L CA -1.996 52.773 54.840 -0.119 0.000 0.807 391 L CB 1.235 43.049 42.059 -0.409 0.000 1.209 391 L HN 0.411 nan 8.230 nan 0.000 0.423 392 P HA 0.157 nan 4.420 nan 0.000 0.228 392 P C -0.470 176.921 177.300 0.152 0.000 1.748 392 P CA 0.508 63.689 63.100 0.136 0.000 0.909 392 P CB 0.373 32.187 31.700 0.189 0.000 1.882 393 I N -1.023 119.631 120.570 0.139 0.000 3.004 393 I HA 0.264 4.435 4.170 0.002 0.000 0.305 393 I C -0.899 175.278 176.117 0.100 0.000 1.312 393 I CA -1.300 60.084 61.300 0.140 0.000 0.992 393 I CB 3.308 41.400 38.000 0.154 0.000 1.282 393 I HN -0.127 nan 8.210 nan 0.000 0.449 394 Q N 4.680 124.491 119.800 0.018 0.000 2.340 394 Q HA 0.112 4.453 4.340 0.002 0.000 0.249 394 Q C 0.729 176.470 176.000 -0.432 0.000 0.957 394 Q CA -0.007 55.721 55.803 -0.125 0.000 0.882 394 Q CB 1.557 30.258 28.738 -0.060 0.000 1.235 394 Q HN 0.655 nan 8.270 nan 0.000 0.439 395 K N 2.718 122.611 120.400 -0.844 0.000 2.001 395 K HA -0.282 4.039 4.320 0.002 0.000 0.214 395 K C 1.266 177.518 176.600 -0.581 0.000 1.050 395 K CA 2.311 57.770 56.287 -1.380 0.000 0.934 395 K CB 0.112 32.101 32.500 -0.853 0.000 0.718 395 K HN 0.650 nan 8.250 nan 0.000 0.443 396 E N -0.173 119.826 120.200 -0.333 0.000 2.118 396 E HA -0.142 4.209 4.350 0.002 0.000 0.195 396 E C 1.918 178.389 176.600 -0.214 0.000 0.992 396 E CA 2.026 58.288 56.400 -0.230 0.000 0.804 396 E CB -0.233 29.368 29.700 -0.166 0.000 0.741 396 E HN 0.428 nan 8.360 nan 0.000 0.458 397 T N 0.036 114.527 114.554 -0.106 0.000 2.737 397 T HA -0.162 4.189 4.350 0.002 0.000 0.265 397 T C 1.360 176.134 174.700 0.123 0.000 1.038 397 T CA 1.018 63.155 62.100 0.062 0.000 1.144 397 T CB -0.436 68.546 68.868 0.190 0.000 0.866 397 T HN 0.391 nan 8.240 nan 0.000 0.434 398 W N 2.339 123.552 121.300 -0.145 0.000 2.352 398 W HA -0.163 4.498 4.660 0.001 0.000 0.322 398 W C 2.051 178.563 176.519 -0.011 0.000 1.208 398 W CA 1.451 58.732 57.345 -0.107 0.000 1.286 398 W CB -0.239 29.068 29.460 -0.255 0.000 1.167 398 W HN 0.355 nan 8.180 nan 0.000 0.469 399 E N -0.424 119.729 120.200 -0.078 0.000 2.147 399 E HA -0.247 4.103 4.350 0.002 0.000 0.199 399 E C 1.929 178.255 176.600 -0.458 0.000 1.005 399 E CA 2.208 58.505 56.400 -0.172 0.000 0.810 399 E CB -0.608 29.008 29.700 -0.141 0.000 0.736 399 E HN 0.228 nan 8.360 nan 0.000 0.460 400 T N -0.525 113.720 114.554 -0.514 0.000 2.951 400 T HA -0.100 4.251 4.350 0.002 0.000 0.268 400 T C 0.752 174.926 174.700 -0.876 0.000 1.073 400 T CA 0.833 62.441 62.100 -0.821 0.000 1.134 400 T CB 0.005 68.164 68.868 -1.181 0.000 0.884 400 T HN 0.336 nan 8.240 nan 0.000 0.479 401 W N -0.300 120.838 121.300 -0.270 0.000 2.324 401 W HA 0.298 4.959 4.660 0.000 0.000 0.316 401 W C 1.605 177.958 176.519 -0.277 0.000 0.927 401 W CA -1.218 55.994 57.345 -0.220 0.000 1.438 401 W CB -0.615 28.868 29.460 0.037 0.000 1.085 401 W HN 0.387 nan 8.180 nan 0.000 0.532 402 W N 1.894 122.879 121.300 -0.526 0.000 2.358 402 W HA -0.221 4.439 4.660 0.001 0.000 0.303 402 W C 1.631 177.927 176.519 -0.371 0.000 1.208 402 W CA 2.413 59.284 57.345 -0.789 0.000 1.274 402 W CB -1.679 26.517 29.460 -2.107 0.000 1.138 402 W HN -0.180 nan 8.180 nan 0.000 0.515 403 T N -0.072 113.665 114.554 -1.362 0.000 2.737 403 T HA -0.290 4.061 4.350 0.002 0.000 0.269 403 T C 1.487 176.012 174.700 -0.293 0.000 1.040 403 T CA 1.872 63.329 62.100 -1.072 0.000 1.142 403 T CB -0.781 67.321 68.868 -1.277 0.000 0.861 403 T HN 0.077 nan 8.240 nan 0.000 0.456 404 E N 1.238 121.191 120.200 -0.411 0.000 2.219 404 E HA -0.135 4.216 4.350 0.002 0.000 0.198 404 E C 1.238 177.465 176.600 -0.620 0.000 0.998 404 E CA 1.332 57.402 56.400 -0.550 0.000 0.818 404 E CB -0.350 28.787 29.700 -0.938 0.000 0.741 404 E HN 0.877 nan 8.360 nan 0.000 0.477 405 Y N -2.434 117.929 120.300 0.106 0.000 2.500 405 Y HA 0.185 4.736 4.550 0.001 0.000 0.246 405 Y C 0.938 176.982 175.900 0.241 0.000 1.146 405 Y CA -1.039 57.140 58.100 0.133 0.000 1.230 405 Y CB -0.105 38.414 38.460 0.098 0.000 1.214 405 Y HN 0.009 nan 8.280 nan 0.000 0.526 406 W N 2.843 124.259 121.300 0.193 0.000 2.112 406 W HA 0.110 4.771 4.660 0.001 0.000 0.349 406 W C 0.096 176.696 176.519 0.134 0.000 1.289 406 W CA 0.725 58.223 57.345 0.256 0.000 1.256 406 W CB 0.979 30.710 29.460 0.451 0.000 1.148 406 W HN 0.203 nan 8.180 nan 0.000 0.590 407 Q N 2.178 121.719 119.800 -0.432 0.000 1.977 407 Q HA 0.190 4.531 4.340 0.002 0.000 0.214 407 Q C -0.018 175.596 176.000 -0.643 0.000 0.740 407 Q CA -0.243 55.321 55.803 -0.399 0.000 0.893 407 Q CB 1.175 29.736 28.738 -0.296 0.000 1.203 407 Q HN 0.371 nan 8.270 nan 0.000 0.436 408 A N 0.623 122.697 122.820 -1.242 0.000 2.316 408 A HA 0.363 4.684 4.320 0.002 0.000 0.284 408 A C 1.229 178.351 177.584 -0.770 0.000 1.115 408 A CA 0.129 51.358 52.037 -1.347 0.000 0.812 408 A CB 0.496 17.962 19.000 -2.558 0.000 1.064 408 A HN 0.284 nan 8.150 nan 0.000 0.489 409 T N -0.534 113.612 114.554 -0.681 0.000 2.915 409 T HA -0.048 4.303 4.350 0.002 0.000 0.269 409 T C 0.687 175.444 174.700 0.095 0.000 1.071 409 T CA 0.878 62.865 62.100 -0.188 0.000 1.132 409 T CB -0.448 68.369 68.868 -0.085 0.000 0.878 409 T HN 0.691 nan 8.240 nan 0.000 0.479 410 W N 0.765 122.329 121.300 0.441 0.000 2.390 410 W HA 0.730 5.391 4.660 0.001 0.000 0.362 410 W C -0.768 176.196 176.519 0.741 0.000 1.206 410 W CA -1.698 55.955 57.345 0.512 0.000 1.355 410 W CB 0.518 30.271 29.460 0.489 0.000 1.278 410 W HN -0.041 nan 8.180 nan 0.000 0.653 411 I N 2.684 123.823 120.570 0.948 0.000 2.500 411 I HA 0.201 4.372 4.170 0.002 0.000 0.286 411 I C -2.113 174.217 176.117 0.355 0.000 1.063 411 I CA -2.230 59.472 61.300 0.670 0.000 1.062 411 I CB 2.186 40.329 38.000 0.237 0.000 1.223 411 I HN -0.029 nan 8.210 nan 0.000 0.435 412 P HA 0.238 nan 4.420 nan 0.000 0.276 412 P C -0.761 176.414 177.300 -0.209 0.000 1.261 412 P CA -0.383 62.796 63.100 0.132 0.000 0.800 412 P CB 1.049 32.905 31.700 0.260 0.000 1.066 413 E N 0.014 120.134 120.200 -0.134 0.000 2.349 413 E HA 0.317 4.668 4.350 0.002 0.000 0.265 413 E C -0.489 176.022 176.600 -0.149 0.000 1.064 413 E CA 0.241 56.462 56.400 -0.300 0.000 0.886 413 E CB 0.488 30.096 29.700 -0.152 0.000 1.036 413 E HN 0.481 nan 8.360 nan 0.000 0.413 414 W N 0.097 121.278 121.300 -0.199 0.000 3.137 414 W HA 0.516 5.178 4.660 0.003 0.000 0.324 414 W C -1.117 175.083 176.519 -0.532 0.000 1.253 414 W CA -1.068 56.055 57.345 -0.371 0.000 1.183 414 W CB 0.133 29.235 29.460 -0.597 0.000 1.424 414 W HN 0.459 nan 8.180 nan 0.000 0.566 415 E N 0.682 120.681 120.200 -0.335 0.000 2.356 415 E HA 0.679 5.030 4.350 0.002 0.000 0.275 415 E C -1.880 174.312 176.600 -0.680 0.000 0.904 415 E CA -0.978 55.139 56.400 -0.472 0.000 0.757 415 E CB 2.258 31.855 29.700 -0.173 0.000 1.232 415 E HN 0.246 nan 8.360 nan 0.000 0.442 416 F N 1.368 121.300 119.950 -0.030 0.000 2.420 416 F HA 0.515 5.043 4.527 0.003 0.000 0.342 416 F C 0.368 176.157 175.800 -0.019 0.000 1.113 416 F CA -0.716 57.242 58.000 -0.071 0.000 1.059 416 F CB 1.754 40.710 39.000 -0.074 0.000 1.128 416 F HN 0.467 nan 8.300 nan 0.000 0.475 417 V N -0.265 119.724 119.914 0.124 0.000 3.156 417 V HA 0.680 4.801 4.120 0.002 0.000 0.311 417 V C -1.124 175.027 176.094 0.094 0.000 1.208 417 V CA -1.056 61.299 62.300 0.092 0.000 1.063 417 V CB 2.291 34.149 31.823 0.058 0.000 1.098 417 V HN 0.609 nan 8.190 nan 0.000 0.452 418 N N 0.786 119.533 118.700 0.078 0.000 2.417 418 N HA 0.457 5.198 4.740 0.002 0.000 0.274 418 N C -0.521 175.030 175.510 0.068 0.000 0.987 418 N CA -0.297 52.795 53.050 0.070 0.000 0.912 418 N CB 1.528 40.052 38.487 0.060 0.000 1.177 418 N HN 0.856 nan 8.380 nan 0.000 0.490 419 T N 3.441 118.036 114.554 0.067 0.000 2.751 419 T HA 0.207 4.558 4.350 0.002 0.000 0.290 419 T C -2.172 172.558 174.700 0.049 0.000 0.919 419 T CA -0.625 61.515 62.100 0.066 0.000 1.136 419 T CB 0.152 69.061 68.868 0.067 0.000 0.875 419 T HN 0.176 nan 8.240 nan 0.000 0.532 420 P HA 0.184 nan 4.420 nan 0.000 0.270 420 P C -1.855 175.436 177.300 -0.015 0.000 1.242 420 P CA -1.346 61.776 63.100 0.036 0.000 0.768 420 P CB 0.487 32.234 31.700 0.077 0.000 0.820 421 P HA -0.201 nan 4.420 nan 0.000 0.218 421 P C 1.261 178.487 177.300 -0.124 0.000 1.150 421 P CA 1.273 64.341 63.100 -0.054 0.000 0.841 421 P CB 0.005 31.684 31.700 -0.035 0.000 0.784 422 L N -1.477 119.618 121.223 -0.214 0.000 2.044 422 L HA -0.117 4.224 4.340 0.002 0.000 0.205 422 L C 2.336 178.786 176.870 -0.700 0.000 1.075 422 L CA 1.176 55.746 54.840 -0.450 0.000 0.747 422 L CB -0.950 40.741 42.059 -0.613 0.000 0.903 422 L HN -0.147 nan 8.230 nan 0.000 0.435 423 V N 0.264 119.789 119.914 -0.648 0.000 2.317 423 V HA -0.354 3.767 4.120 0.002 0.000 0.251 423 V C 2.638 178.704 176.094 -0.046 0.000 1.065 423 V CA 1.915 63.949 62.300 -0.444 0.000 1.049 423 V CB -0.757 31.118 31.823 0.086 0.000 0.651 423 V HN 0.453 nan 8.190 nan 0.000 0.450 424 K N 0.028 120.415 120.400 -0.021 0.000 1.985 424 K HA -0.173 4.148 4.320 0.002 0.000 0.210 424 K C 2.151 178.750 176.600 -0.002 0.000 1.047 424 K CA 1.648 57.962 56.287 0.046 0.000 0.932 424 K CB -0.619 31.883 32.500 0.004 0.000 0.716 424 K HN 0.301 nan 8.250 nan 0.000 0.439 425 L N 1.137 122.312 121.223 -0.080 0.000 2.081 425 L HA -0.221 4.120 4.340 0.002 0.000 0.212 425 L C 2.323 179.145 176.870 -0.080 0.000 1.080 425 L CA 1.677 56.471 54.840 -0.078 0.000 0.754 425 L CB -1.259 40.749 42.059 -0.085 0.000 0.893 425 L HN 0.445 nan 8.230 nan 0.000 0.433 426 W N -0.515 120.582 121.300 -0.338 0.000 2.352 426 W HA -0.295 4.366 4.660 0.001 0.000 0.322 426 W C 2.422 178.780 176.519 -0.268 0.000 1.208 426 W CA 1.486 58.614 57.345 -0.363 0.000 1.286 426 W CB -0.586 28.474 29.460 -0.666 0.000 1.167 426 W HN 0.163 nan 8.180 nan 0.000 0.469 427 Y N 1.210 121.464 120.300 -0.077 0.000 2.483 427 Y HA -0.229 4.322 4.550 0.001 0.000 0.291 427 Y C 2.668 178.471 175.900 -0.163 0.000 1.143 427 Y CA 1.917 59.943 58.100 -0.123 0.000 1.289 427 Y CB -1.202 37.295 38.460 0.061 0.000 0.983 427 Y HN 0.214 nan 8.280 nan 0.000 0.556 428 Q N -0.104 119.672 119.800 -0.040 0.000 2.364 428 Q HA -0.165 4.176 4.340 0.002 0.000 0.209 428 Q C 1.183 177.104 176.000 -0.131 0.000 0.977 428 Q CA 0.837 56.603 55.803 -0.061 0.000 0.885 428 Q CB -0.132 28.568 28.738 -0.064 0.000 0.941 428 Q HN 0.404 nan 8.270 nan 0.000 0.464 429 L N 1.155 122.219 121.223 -0.266 0.000 2.599 429 L HA 0.131 4.472 4.340 0.002 0.000 0.230 429 L C 0.327 177.043 176.870 -0.257 0.000 1.141 429 L CA 0.780 55.428 54.840 -0.319 0.000 0.877 429 L CB -0.194 41.528 42.059 -0.562 0.000 1.009 429 L HN 0.131 nan 8.230 nan 0.000 0.447 430 E N 0.785 120.881 120.200 -0.172 0.000 2.442 430 E HA -0.074 4.277 4.350 0.002 0.000 0.262 430 E C 0.374 176.938 176.600 -0.059 0.000 1.004 430 E CA 0.156 56.504 56.400 -0.087 0.000 0.928 430 E CB 0.515 30.210 29.700 -0.007 0.000 0.937 430 E HN 0.041 nan 8.360 nan 0.000 0.446 431 K N 3.142 123.518 120.400 -0.040 0.000 2.350 431 K HA 0.033 4.354 4.320 0.002 0.000 0.279 431 K C -0.459 176.139 176.600 -0.004 0.000 1.027 431 K CA 0.193 56.466 56.287 -0.023 0.000 0.969 431 K CB 0.573 33.066 32.500 -0.012 0.000 0.954 431 K HN 0.417 nan 8.250 nan 0.000 0.474 432 E N 3.627 123.824 120.200 -0.004 0.000 2.281 432 E HA 0.320 4.671 4.350 0.002 0.000 0.262 432 E C -2.283 174.322 176.600 0.008 0.000 0.933 432 E CA -2.238 54.166 56.400 0.007 0.000 0.809 432 E CB 1.276 30.977 29.700 0.001 0.000 1.242 432 E HN 0.552 nan 8.360 nan 0.000 0.418 433 P HA -0.012 nan 4.420 nan 0.000 0.270 433 P C 0.496 177.799 177.300 0.005 0.000 1.221 433 P CA 0.174 63.282 63.100 0.014 0.000 0.788 433 P CB 0.549 32.260 31.700 0.019 0.000 0.904 434 I N 0.175 120.748 120.570 0.004 0.000 2.133 434 I HA -0.201 3.970 4.170 0.002 0.000 0.238 434 I C 1.812 177.925 176.117 -0.006 0.000 1.074 434 I CA 1.746 63.045 61.300 -0.002 0.000 1.342 434 I CB -0.455 37.545 38.000 -0.000 0.000 1.053 434 I HN 0.187 nan 8.210 nan 0.000 0.404 435 V N -2.779 117.132 119.914 -0.006 0.000 3.090 435 V HA 0.687 4.808 4.120 0.002 0.000 0.237 435 V C 0.862 176.952 176.094 -0.007 0.000 1.209 435 V CA 0.338 62.631 62.300 -0.012 0.000 1.209 435 V CB -0.282 31.528 31.823 -0.021 0.000 0.971 435 V HN 0.511 nan 8.190 nan 0.000 0.477 436 G N -0.177 108.623 108.800 0.001 0.000 2.359 436 G HA2 0.465 4.426 3.960 0.002 0.000 0.303 436 G HA3 0.465 4.426 3.960 0.002 0.000 0.303 436 G C -0.460 174.449 174.900 0.015 0.000 1.293 436 G CA -0.180 44.926 45.100 0.010 0.000 0.964 436 G HN 1.319 nan 8.290 nan 0.000 0.531 437 A N 0.093 122.927 122.820 0.023 0.000 2.797 437 A HA 0.549 4.870 4.320 0.002 0.000 0.296 437 A C 0.656 178.253 177.584 0.021 0.000 1.580 437 A CA 0.724 52.777 52.037 0.026 0.000 1.277 437 A CB -0.429 18.591 19.000 0.033 0.000 1.101 437 A HN 0.846 nan 8.150 nan 0.000 0.562 438 E N 2.524 122.734 120.200 0.018 0.000 2.558 438 E HA -0.051 4.300 4.350 0.002 0.000 0.235 438 E C 0.267 176.898 176.600 0.052 0.000 1.217 438 E CA 0.396 56.805 56.400 0.015 0.000 0.955 438 E CB 0.048 29.750 29.700 0.004 0.000 1.027 438 E HN 0.516 nan 8.360 nan 0.000 0.491 439 T N 5.790 120.373 114.554 0.048 0.000 3.766 439 T HA 0.080 4.431 4.350 0.002 0.000 0.327 439 T C 0.199 174.977 174.700 0.129 0.000 1.595 439 T CA -0.698 61.449 62.100 0.079 0.000 1.204 439 T CB -0.596 68.304 68.868 0.052 0.000 1.245 439 T HN 0.384 nan 8.240 nan 0.000 0.875 440 F N 0.000 119.952 119.950 0.004 0.000 2.286 440 F HA 0.000 4.528 4.527 0.002 0.000 0.279 440 F CA 0.000 58.003 58.000 0.005 0.000 1.383 440 F CB 0.000 39.003 39.000 0.004 0.000 1.145 440 F HN 0.000 nan 8.300 nan 0.000 0.574