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 1hrd_1_C DATA FIRST_RESID 1 DATA SEQUENCE SKYVDRVIAE VEKKYADEPE FVQTVEEVLS SLGPVVDAHP EYEEVALLER DATA SEQUENCE MVIPERVIEF RVPWEDDNGK VHVNTGYRVQ FNGAIGPYKG GLRFAPSVNL DATA SEQUENCE SIMKFLGFEQ AFKDSLTTLP MGGAKGGSDF DPNGKSDREV MRFCQAFMTE DATA SEQUENCE LYRHIGPDID VPAGDLGVGA REIGYMYGQY RKIVGGFYNG VLTGKARSFG DATA SEQUENCE GSLVRPEATG YGSVYYVEAV MKHENDTLVG KTVALAGFGN VAWGAAKKLA DATA SEQUENCE ELGAKAVTLS GPDGYIYDPE GITTEEKINY MLEMRASGRN KVQDYADKFG DATA SEQUENCE VQFFPGEKPW GQKVDIIMPC ATQNDVDLEQ AKKIVANNVK YYIEVANMPT DATA SEQUENCE TNEALRFLMQ QPNMVVAPSK AVNAGGVLVS GFEMSQNSER LSWTAEEVDS DATA SEQUENCE KLHQVMTDIH DGSAAAAERY GLGYNLVAGA NIVGFQKIAD AMMAQGIAW 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.635 174.600 0.059 0.000 1.055 1 S CA 0.000 58.223 58.200 0.038 0.000 1.107 1 S CB 0.000 63.223 63.200 0.039 0.000 0.593 2 K N 1.468 121.923 120.400 0.092 0.000 2.007 2 K HA -0.046 4.373 4.320 0.165 0.000 0.206 2 K C 1.599 178.302 176.600 0.171 0.000 1.047 2 K CA 1.350 57.699 56.287 0.103 0.000 0.937 2 K CB -0.381 32.171 32.500 0.087 0.000 0.718 2 K HN 0.649 nan 8.250 nan 0.000 0.438 3 Y N 1.863 122.186 120.300 0.039 0.000 2.097 3 Y HA -0.240 4.409 4.550 0.166 0.000 0.282 3 Y C 2.052 177.979 175.900 0.045 0.000 1.152 3 Y CA 0.822 58.955 58.100 0.055 0.000 1.136 3 Y CB -0.761 37.747 38.460 0.081 0.000 0.975 3 Y HN -0.230 nan 8.280 nan 0.000 0.498 4 V N 1.058 120.969 119.914 -0.004 0.000 2.252 4 V HA -0.364 3.855 4.120 0.165 0.000 0.249 4 V C 2.329 178.390 176.094 -0.055 0.000 1.056 4 V CA 2.419 64.640 62.300 -0.131 0.000 1.022 4 V CB -0.721 31.034 31.823 -0.114 0.000 0.641 4 V HN 0.411 nan 8.190 nan 0.000 0.445 5 D N -0.696 119.703 120.400 -0.002 0.000 2.116 5 D HA -0.236 4.503 4.640 0.165 0.000 0.193 5 D C 2.249 178.564 176.300 0.026 0.000 0.998 5 D CA 1.830 55.833 54.000 0.005 0.000 0.836 5 D CB -0.253 40.555 40.800 0.013 0.000 0.951 5 D HN 0.412 nan 8.370 nan 0.000 0.449 6 R N 1.009 121.551 120.500 0.070 0.000 2.070 6 R HA -0.128 4.311 4.340 0.165 0.000 0.233 6 R C 2.379 178.729 176.300 0.084 0.000 1.137 6 R CA 1.224 57.379 56.100 0.092 0.000 0.945 6 R CB -0.387 30.004 30.300 0.152 0.000 0.845 6 R HN -0.031 nan 8.270 nan 0.000 0.430 7 V N 1.679 121.643 119.914 0.083 0.000 2.282 7 V HA -0.307 3.912 4.120 0.165 0.000 0.249 7 V C 2.466 178.575 176.094 0.024 0.000 1.057 7 V CA 2.155 64.489 62.300 0.055 0.000 1.032 7 V CB -0.447 31.362 31.823 -0.024 0.000 0.645 7 V HN 0.381 nan 8.190 nan 0.000 0.447 8 I N 0.311 120.871 120.570 -0.016 0.000 2.151 8 I HA -0.328 3.942 4.170 0.165 0.000 0.243 8 I C 2.700 178.814 176.117 -0.006 0.000 1.080 8 I CA 1.787 63.067 61.300 -0.034 0.000 1.339 8 I CB -0.745 37.221 38.000 -0.055 0.000 1.039 8 I HN 0.352 nan 8.210 nan 0.000 0.409 9 A N 0.354 123.180 122.820 0.009 0.000 1.883 9 A HA -0.267 4.152 4.320 0.165 0.000 0.217 9 A C 2.211 179.811 177.584 0.027 0.000 1.186 9 A CA 2.007 54.053 52.037 0.015 0.000 0.624 9 A CB -0.664 18.348 19.000 0.019 0.000 0.822 9 A HN 0.421 nan 8.150 nan 0.000 0.444 10 E N -0.653 119.573 120.200 0.044 0.000 2.058 10 E HA -0.141 4.308 4.350 0.165 0.000 0.194 10 E C 1.980 178.618 176.600 0.064 0.000 0.997 10 E CA 1.464 57.894 56.400 0.050 0.000 0.801 10 E CB -0.248 29.499 29.700 0.078 0.000 0.746 10 E HN 0.308 nan 8.360 nan 0.000 0.450 11 V N 0.951 120.934 119.914 0.114 0.000 2.332 11 V HA -0.298 3.922 4.120 0.165 0.000 0.248 11 V C 2.053 178.257 176.094 0.184 0.000 1.055 11 V CA 2.024 64.466 62.300 0.237 0.000 1.038 11 V CB -0.424 31.496 31.823 0.163 0.000 0.651 11 V HN 0.303 nan 8.190 nan 0.000 0.450 12 E N -0.535 119.708 120.200 0.073 0.000 2.097 12 E HA -0.276 4.173 4.350 0.165 0.000 0.196 12 E C 2.279 178.901 176.600 0.036 0.000 1.000 12 E CA 1.430 57.856 56.400 0.044 0.000 0.804 12 E CB -0.027 29.678 29.700 0.009 0.000 0.740 12 E HN 0.400 nan 8.360 nan 0.000 0.454 13 K N 0.597 121.004 120.400 0.011 0.000 2.021 13 K HA -0.051 4.368 4.320 0.165 0.000 0.205 13 K C 1.884 178.439 176.600 -0.074 0.000 1.047 13 K CA 0.992 57.266 56.287 -0.021 0.000 0.943 13 K CB -0.213 32.273 32.500 -0.024 0.000 0.725 13 K HN -0.101 nan 8.250 nan 0.000 0.439 14 K N -0.606 119.700 120.400 -0.157 0.000 2.097 14 K HA -0.113 4.306 4.320 0.165 0.000 0.206 14 K C 0.304 176.575 176.600 -0.548 0.000 1.049 14 K CA 1.352 57.388 56.287 -0.418 0.000 0.933 14 K CB 0.053 32.169 32.500 -0.639 0.000 0.717 14 K HN 0.129 nan 8.250 nan 0.000 0.442 15 Y N -0.594 119.756 120.300 0.083 0.000 2.774 15 Y HA 0.371 5.021 4.550 0.166 0.000 0.305 15 Y C 1.032 176.983 175.900 0.085 0.000 1.067 15 Y CA -0.313 57.852 58.100 0.108 0.000 1.304 15 Y CB 0.233 38.832 38.460 0.231 0.000 1.209 15 Y HN 0.048 nan 8.280 nan 0.000 0.543 16 A N 0.362 123.253 122.820 0.119 0.000 2.084 16 A HA -0.249 4.170 4.320 0.165 0.000 0.221 16 A C 1.852 179.488 177.584 0.087 0.000 1.161 16 A CA 2.250 54.336 52.037 0.081 0.000 0.653 16 A CB -0.360 18.661 19.000 0.034 0.000 0.802 16 A HN 0.571 nan 8.150 nan 0.000 0.457 17 D N -0.484 119.980 120.400 0.106 0.000 2.349 17 D HA -0.005 4.735 4.640 0.165 0.000 0.215 17 D C 0.136 176.504 176.300 0.114 0.000 1.016 17 D CA 0.398 54.453 54.000 0.092 0.000 0.870 17 D CB -0.287 40.556 40.800 0.073 0.000 0.917 17 D HN 0.573 nan 8.370 nan 0.000 0.524 18 E N 1.217 121.519 120.200 0.170 0.000 3.406 18 E HA 0.168 4.617 4.350 0.165 0.000 0.210 18 E C -1.914 174.795 176.600 0.182 0.000 1.167 18 E CA -1.770 54.739 56.400 0.181 0.000 1.132 18 E CB 1.609 31.436 29.700 0.212 0.000 1.309 18 E HN 0.032 nan 8.360 nan 0.000 0.424 19 P HA -0.220 nan 4.420 nan 0.000 0.215 19 P C 0.822 178.110 177.300 -0.020 0.000 1.157 19 P CA 1.334 64.455 63.100 0.034 0.000 0.874 19 P CB 0.426 32.133 31.700 0.011 0.000 0.790 20 E N -0.999 119.188 120.200 -0.021 0.000 2.077 20 E HA -0.160 4.289 4.350 0.165 0.000 0.193 20 E C 1.845 178.383 176.600 -0.104 0.000 0.989 20 E CA 0.901 57.191 56.400 -0.183 0.000 0.800 20 E CB -1.140 28.466 29.700 -0.156 0.000 0.746 20 E HN 0.201 nan 8.360 nan 0.000 0.452 21 F N 0.708 120.643 119.950 -0.025 0.000 2.171 21 F HA -0.178 4.449 4.527 0.165 0.000 0.300 21 F C 1.897 177.641 175.800 -0.094 0.000 1.090 21 F CA 0.882 58.881 58.000 -0.001 0.000 1.293 21 F CB -0.305 38.679 39.000 -0.027 0.000 1.013 21 F HN -0.153 nan 8.300 nan 0.000 0.486 22 V N 0.522 120.323 119.914 -0.190 0.000 2.295 22 V HA -0.344 3.875 4.120 0.165 0.000 0.246 22 V C 2.389 178.309 176.094 -0.289 0.000 1.049 22 V CA 2.342 64.480 62.300 -0.270 0.000 1.024 22 V CB -0.904 30.892 31.823 -0.045 0.000 0.648 22 V HN 0.374 nan 8.190 nan 0.000 0.447 23 Q N -0.466 119.203 119.800 -0.218 0.000 2.061 23 Q HA -0.209 4.230 4.340 0.165 0.000 0.204 23 Q C 2.379 178.254 176.000 -0.210 0.000 0.984 23 Q CA 2.253 57.938 55.803 -0.197 0.000 0.846 23 Q CB -0.425 28.189 28.738 -0.207 0.000 0.902 23 Q HN 0.625 nan 8.270 nan 0.000 0.421 24 T N 0.330 114.741 114.554 -0.239 0.000 2.746 24 T HA -0.126 4.323 4.350 0.165 0.000 0.267 24 T C 1.960 176.577 174.700 -0.137 0.000 1.039 24 T CA 1.274 63.301 62.100 -0.122 0.000 1.142 24 T CB -0.213 68.687 68.868 0.053 0.000 0.866 24 T HN 0.053 nan 8.240 nan 0.000 0.444 25 V N 1.185 120.848 119.914 -0.419 0.000 2.343 25 V HA -0.175 4.045 4.120 0.165 0.000 0.247 25 V C 2.472 178.438 176.094 -0.215 0.000 1.051 25 V CA 1.917 63.950 62.300 -0.445 0.000 1.036 25 V CB -0.551 30.791 31.823 -0.800 0.000 0.654 25 V HN 0.550 nan 8.190 nan 0.000 0.451 26 E N 0.292 120.367 120.200 -0.208 0.000 2.012 26 E HA -0.313 4.136 4.350 0.165 0.000 0.197 26 E C 2.315 178.841 176.600 -0.123 0.000 1.007 26 E CA 1.901 58.214 56.400 -0.145 0.000 0.816 26 E CB -0.282 29.339 29.700 -0.131 0.000 0.762 26 E HN 0.662 nan 8.360 nan 0.000 0.451 27 E N -0.278 119.853 120.200 -0.116 0.000 2.114 27 E HA -0.234 4.215 4.350 0.165 0.000 0.199 27 E C 2.101 178.630 176.600 -0.118 0.000 1.008 27 E CA 1.753 58.090 56.400 -0.104 0.000 0.810 27 E CB 0.055 29.702 29.700 -0.089 0.000 0.739 27 E HN 0.211 nan 8.360 nan 0.000 0.456 28 V N 1.021 120.875 119.914 -0.101 0.000 2.283 28 V HA -0.240 3.979 4.120 0.165 0.000 0.243 28 V C 2.418 178.371 176.094 -0.235 0.000 1.039 28 V CA 1.478 63.678 62.300 -0.166 0.000 1.016 28 V CB -0.381 31.381 31.823 -0.101 0.000 0.650 28 V HN 0.334 nan 8.190 nan 0.000 0.449 29 L N 0.420 121.539 121.223 -0.174 0.000 2.093 29 L HA -0.122 4.318 4.340 0.165 0.000 0.208 29 L C 2.658 179.399 176.870 -0.215 0.000 1.085 29 L CA 1.524 56.232 54.840 -0.219 0.000 0.755 29 L CB -0.921 41.041 42.059 -0.161 0.000 0.904 29 L HN 0.426 nan 8.230 nan 0.000 0.435 30 S N 0.265 115.866 115.700 -0.164 0.000 2.392 30 S HA -0.223 4.346 4.470 0.165 0.000 0.232 30 S C 1.887 176.398 174.600 -0.149 0.000 1.041 30 S CA 1.746 59.864 58.200 -0.136 0.000 1.026 30 S CB -0.649 62.484 63.200 -0.112 0.000 0.845 30 S HN 0.625 nan 8.310 nan 0.000 0.465 31 S N 0.452 116.043 115.700 -0.181 0.000 2.634 31 S HA 0.350 4.919 4.470 0.165 0.000 0.221 31 S C 0.980 175.436 174.600 -0.240 0.000 0.952 31 S CA -0.278 57.812 58.200 -0.184 0.000 0.930 31 S CB -0.410 62.685 63.200 -0.175 0.000 0.780 31 S HN 0.479 nan 8.310 nan 0.000 0.498 32 L N 0.334 121.376 121.223 -0.301 0.000 2.766 32 L HA 0.390 4.829 4.340 0.165 0.000 0.242 32 L C 2.414 179.117 176.870 -0.279 0.000 1.136 32 L CA 0.146 54.746 54.840 -0.400 0.000 0.933 32 L CB -0.520 41.115 42.059 -0.707 0.000 1.241 32 L HN 0.451 nan 8.230 nan 0.000 0.522 33 G N 2.509 111.199 108.800 -0.183 0.000 2.732 33 G HA2 -0.280 3.780 3.960 0.165 0.000 0.222 33 G HA3 -0.280 3.780 3.960 0.165 0.000 0.222 33 G C -0.603 174.264 174.900 -0.055 0.000 1.203 33 G CA 1.308 46.349 45.100 -0.097 0.000 0.780 33 G HN 0.255 nan 8.290 nan 0.000 0.621 34 P HA -0.111 nan 4.420 nan 0.000 0.213 34 P C 2.258 179.554 177.300 -0.007 0.000 1.170 34 P CA 1.935 65.028 63.100 -0.011 0.000 0.902 34 P CB -0.568 31.122 31.700 -0.017 0.000 0.789 35 V N -0.161 119.622 119.914 -0.219 0.000 2.282 35 V HA -0.228 3.991 4.120 0.165 0.000 0.249 35 V C 2.731 178.981 176.094 0.261 0.000 1.057 35 V CA 2.032 64.201 62.300 -0.219 0.000 1.032 35 V CB -1.505 30.136 31.823 -0.303 0.000 0.645 35 V HN -0.060 nan 8.190 nan 0.000 0.447 36 V N 0.061 120.065 119.914 0.150 0.000 2.261 36 V HA -0.251 3.969 4.120 0.165 0.000 0.246 36 V C 2.354 178.576 176.094 0.212 0.000 1.047 36 V CA 2.239 64.707 62.300 0.279 0.000 1.015 36 V CB -0.757 31.168 31.823 0.170 0.000 0.642 36 V HN 0.527 nan 8.190 nan 0.000 0.446 37 D N 0.494 120.970 120.400 0.126 0.000 2.190 37 D HA -0.168 4.571 4.640 0.165 0.000 0.200 37 D C 2.028 178.357 176.300 0.048 0.000 0.992 37 D CA 1.715 55.769 54.000 0.089 0.000 0.854 37 D CB -0.208 40.629 40.800 0.061 0.000 0.936 37 D HN 0.479 nan 8.370 nan 0.000 0.462 38 A N -0.212 122.639 122.820 0.051 0.000 2.206 38 A HA -0.077 4.342 4.320 0.165 0.000 0.211 38 A C 0.457 177.777 177.584 -0.440 0.000 1.158 38 A CA 0.592 52.563 52.037 -0.110 0.000 0.761 38 A CB -0.092 18.931 19.000 0.039 0.000 0.801 38 A HN 0.256 nan 8.150 nan 0.000 0.473 39 H N -0.639 118.367 119.070 -0.106 0.000 2.448 39 H HA 0.172 4.827 4.556 0.165 0.000 0.237 39 H C -2.138 173.035 175.328 -0.257 0.000 1.391 39 H CA -1.433 54.394 56.048 -0.369 0.000 1.477 39 H CB 0.974 30.059 29.762 -1.129 0.000 1.520 39 H HN 0.255 nan 8.280 nan 0.000 0.502 40 P HA -0.197 nan 4.420 nan 0.000 0.218 40 P C 1.544 178.874 177.300 0.050 0.000 1.148 40 P CA 1.111 64.223 63.100 0.021 0.000 0.822 40 P CB 0.433 32.130 31.700 -0.005 0.000 0.784 41 E N -0.595 119.629 120.200 0.040 0.000 2.204 41 E HA -0.216 4.233 4.350 0.165 0.000 0.195 41 E C 1.663 178.412 176.600 0.249 0.000 0.990 41 E CA 1.146 57.612 56.400 0.110 0.000 0.821 41 E CB -1.194 28.569 29.700 0.105 0.000 0.750 41 E HN 0.221 nan 8.360 nan 0.000 0.477 42 Y N 1.898 122.321 120.300 0.205 0.000 2.097 42 Y HA -0.159 4.490 4.550 0.165 0.000 0.282 42 Y C 2.514 178.562 175.900 0.246 0.000 1.152 42 Y CA 1.162 59.415 58.100 0.255 0.000 1.136 42 Y CB -1.081 37.600 38.460 0.367 0.000 0.975 42 Y HN 0.228 nan 8.280 nan 0.000 0.498 43 E N 0.533 120.924 120.200 0.319 0.000 2.118 43 E HA -0.253 4.196 4.350 0.165 0.000 0.195 43 E C 1.595 178.158 176.600 -0.062 0.000 0.992 43 E CA 1.697 57.991 56.400 -0.176 0.000 0.804 43 E CB -0.031 29.320 29.700 -0.581 0.000 0.741 43 E HN 0.624 nan 8.360 nan 0.000 0.458 44 E N -0.239 119.978 120.200 0.029 0.000 2.333 44 E HA -0.137 4.313 4.350 0.165 0.000 0.198 44 E C 1.526 178.170 176.600 0.072 0.000 1.007 44 E CA 1.145 57.566 56.400 0.036 0.000 0.845 44 E CB 0.199 29.927 29.700 0.047 0.000 0.766 44 E HN 0.294 nan 8.360 nan 0.000 0.507 45 V N -3.220 116.767 119.914 0.123 0.000 3.085 45 V HA 0.626 4.845 4.120 0.165 0.000 0.345 45 V C 0.715 176.902 176.094 0.154 0.000 1.397 45 V CA -0.277 62.099 62.300 0.127 0.000 1.165 45 V CB -0.121 31.784 31.823 0.136 0.000 1.153 45 V HN 0.123 nan 8.190 nan 0.000 0.495 46 A N 0.471 123.392 122.820 0.169 0.000 2.640 46 A HA -0.265 4.154 4.320 0.165 0.000 0.300 46 A C 1.171 178.920 177.584 0.276 0.000 1.499 46 A CA 1.410 53.586 52.037 0.232 0.000 0.759 46 A CB -1.908 17.198 19.000 0.176 0.000 1.048 46 A HN 1.047 nan 8.150 nan 0.000 0.450 47 L N -0.707 120.700 121.223 0.307 0.000 2.012 47 L HA -0.145 4.294 4.340 0.165 0.000 0.210 47 L C 2.339 179.335 176.870 0.211 0.000 1.073 47 L CA 2.634 57.602 54.840 0.214 0.000 0.748 47 L CB -0.250 41.871 42.059 0.102 0.000 0.891 47 L HN 0.662 nan 8.230 nan 0.000 0.431 48 L N -1.011 120.357 121.223 0.242 0.000 2.093 48 L HA -0.190 4.249 4.340 0.165 0.000 0.208 48 L C 2.471 179.453 176.870 0.186 0.000 1.085 48 L CA 1.164 56.080 54.840 0.125 0.000 0.755 48 L CB -0.626 41.319 42.059 -0.190 0.000 0.904 48 L HN 0.298 nan 8.230 nan 0.000 0.435 49 E N 0.085 120.427 120.200 0.237 0.000 2.077 49 E HA -0.178 4.271 4.350 0.165 0.000 0.193 49 E C 2.297 179.033 176.600 0.228 0.000 0.989 49 E CA 1.040 57.577 56.400 0.229 0.000 0.800 49 E CB -0.061 29.780 29.700 0.235 0.000 0.746 49 E HN 0.344 nan 8.360 nan 0.000 0.452 50 R N 0.033 120.667 120.500 0.223 0.000 2.075 50 R HA -0.004 4.435 4.340 0.165 0.000 0.232 50 R C 2.408 178.859 176.300 0.252 0.000 1.126 50 R CA 1.431 57.664 56.100 0.222 0.000 0.963 50 R CB -0.292 30.131 30.300 0.205 0.000 0.858 50 R HN 0.243 nan 8.270 nan 0.000 0.435 51 M N 0.872 120.631 119.600 0.264 0.000 2.144 51 M HA -0.132 4.448 4.480 0.165 0.000 0.260 51 M C 2.288 178.901 176.300 0.522 0.000 1.067 51 M CA 1.552 57.059 55.300 0.343 0.000 1.095 51 M CB -0.523 32.280 32.600 0.337 0.000 1.365 51 M HN 0.120 nan 8.290 nan 0.000 0.406 52 V N -1.970 118.201 119.914 0.428 0.000 3.510 52 V HA 0.151 4.370 4.120 0.165 0.000 0.270 52 V C 0.903 177.262 176.094 0.440 0.000 1.201 52 V CA 0.464 63.018 62.300 0.423 0.000 1.166 52 V CB -0.915 31.033 31.823 0.209 0.000 0.825 52 V HN 0.276 nan 8.190 nan 0.000 0.484 53 I N 2.571 123.330 120.570 0.314 0.000 2.382 53 I HA 0.452 4.721 4.170 0.165 0.000 0.286 53 I C -2.416 173.618 176.117 -0.139 0.000 1.002 53 I CA -2.304 59.028 61.300 0.052 0.000 1.135 53 I CB 1.965 40.026 38.000 0.102 0.000 1.288 53 I HN 0.050 nan 8.210 nan 0.000 0.448 54 P HA 0.037 nan 4.420 nan 0.000 0.267 54 P C 0.290 177.308 177.300 -0.470 0.000 1.200 54 P CA 0.095 62.613 63.100 -0.969 0.000 0.772 54 P CB 0.765 31.747 31.700 -1.196 0.000 0.855 55 E N 0.952 120.860 120.200 -0.488 0.000 2.110 55 E HA -0.132 4.317 4.350 0.165 0.000 0.193 55 E C 0.860 177.159 176.600 -0.502 0.000 0.988 55 E CA 1.107 57.067 56.400 -0.734 0.000 0.804 55 E CB 0.144 29.101 29.700 -1.238 0.000 0.745 55 E HN 0.332 nan 8.360 nan 0.000 0.458 56 R N -0.091 120.144 120.500 -0.441 0.000 2.561 56 R HA 0.327 4.766 4.340 0.165 0.000 0.266 56 R C -2.019 174.093 176.300 -0.314 0.000 1.091 56 R CA -0.350 55.577 56.100 -0.288 0.000 0.927 56 R CB 1.803 31.952 30.300 -0.252 0.000 1.240 56 R HN -0.133 nan 8.270 nan 0.000 0.449 57 V N 5.578 125.358 119.914 -0.224 0.000 2.540 57 V HA 0.580 4.799 4.120 0.165 0.000 0.302 57 V C -0.542 175.456 176.094 -0.160 0.000 1.035 57 V CA -0.706 61.478 62.300 -0.193 0.000 0.873 57 V CB 1.863 33.587 31.823 -0.164 0.000 0.992 57 V HN 0.587 nan 8.190 nan 0.000 0.428 58 I N 4.093 124.572 120.570 -0.152 0.000 2.466 58 I HA 0.513 4.782 4.170 0.165 0.000 0.289 58 I C -0.251 175.822 176.117 -0.073 0.000 1.026 58 I CA -0.170 61.033 61.300 -0.161 0.000 1.078 58 I CB 1.955 39.735 38.000 -0.366 0.000 1.249 58 I HN 0.619 nan 8.210 nan 0.000 0.429 59 E N 6.478 126.622 120.200 -0.093 0.000 2.256 59 E HA 0.782 5.231 4.350 0.165 0.000 0.267 59 E C -1.417 175.130 176.600 -0.088 0.000 0.892 59 E CA -0.817 55.415 56.400 -0.280 0.000 0.775 59 E CB 2.715 32.192 29.700 -0.372 0.000 1.207 59 E HN 0.432 nan 8.360 nan 0.000 0.420 60 F N -1.651 118.144 119.950 -0.258 0.000 2.693 60 F HA 0.500 5.126 4.527 0.165 0.000 0.309 60 F C -0.787 174.942 175.800 -0.119 0.000 1.129 60 F CA -1.419 56.482 58.000 -0.164 0.000 0.948 60 F CB 1.101 40.012 39.000 -0.148 0.000 1.315 60 F HN 0.221 nan 8.300 nan 0.000 0.447 61 R N 1.325 121.903 120.500 0.130 0.000 2.438 61 R HA 0.661 5.100 4.340 0.165 0.000 0.287 61 R C -1.612 174.793 176.300 0.175 0.000 1.077 61 R CA -0.378 55.776 56.100 0.090 0.000 1.034 61 R CB 1.141 31.490 30.300 0.082 0.000 0.993 61 R HN 0.717 nan 8.270 nan 0.000 0.459 62 V N 7.158 127.169 119.914 0.161 0.000 2.380 62 V HA 0.311 4.531 4.120 0.165 0.000 0.272 62 V C -2.360 173.918 176.094 0.306 0.000 1.011 62 V CA -1.694 60.724 62.300 0.197 0.000 0.826 62 V CB 1.266 33.168 31.823 0.132 0.000 1.040 62 V HN 0.810 nan 8.190 nan 0.000 0.441 63 P HA 0.465 nan 4.420 nan 0.000 0.294 63 P C -0.908 176.572 177.300 0.301 0.000 1.294 63 P CA -0.223 62.998 63.100 0.203 0.000 0.827 63 P CB 1.179 32.936 31.700 0.095 0.000 0.992 64 W N 1.294 122.676 121.300 0.136 0.000 3.118 64 W HA 0.538 5.297 4.660 0.166 0.000 0.328 64 W C -1.575 175.050 176.519 0.177 0.000 1.239 64 W CA -0.911 56.509 57.345 0.125 0.000 1.176 64 W CB 1.050 30.593 29.460 0.138 0.000 1.433 64 W HN 0.340 nan 8.180 nan 0.000 0.562 65 E N 2.438 122.829 120.200 0.318 0.000 2.156 65 E HA 0.168 4.617 4.350 0.165 0.000 0.279 65 E C -0.158 176.617 176.600 0.292 0.000 0.965 65 E CA -0.395 56.104 56.400 0.166 0.000 0.789 65 E CB 1.285 31.063 29.700 0.129 0.000 1.098 65 E HN 0.364 nan 8.360 nan 0.000 0.397 66 D N 2.857 123.355 120.400 0.163 0.000 2.447 66 D HA -0.000 4.739 4.640 0.165 0.000 0.265 66 D C 0.406 176.820 176.300 0.189 0.000 1.250 66 D CA -0.225 53.934 54.000 0.265 0.000 1.046 66 D CB 0.535 41.462 40.800 0.212 0.000 1.095 66 D HN 0.274 nan 8.370 nan 0.000 0.555 67 D N -1.186 119.319 120.400 0.175 0.000 2.309 67 D HA -0.108 4.631 4.640 0.165 0.000 0.212 67 D C 0.545 176.896 176.300 0.085 0.000 0.968 67 D CA 0.910 54.981 54.000 0.118 0.000 0.882 67 D CB -0.439 40.422 40.800 0.102 0.000 0.918 67 D HN 0.511 nan 8.370 nan 0.000 0.503 68 N N -0.631 118.120 118.700 0.085 0.000 2.270 68 N HA 0.243 5.082 4.740 0.165 0.000 0.198 68 N C 1.135 176.668 175.510 0.039 0.000 1.117 68 N CA 0.403 53.486 53.050 0.055 0.000 0.845 68 N CB 1.075 39.590 38.487 0.048 0.000 0.980 68 N HN 0.076 nan 8.380 nan 0.000 0.486 69 G N 1.156 109.985 108.800 0.048 0.000 2.159 69 G HA2 -0.350 3.709 3.960 0.165 0.000 0.256 69 G HA3 -0.350 3.709 3.960 0.165 0.000 0.256 69 G C 0.094 174.992 174.900 -0.003 0.000 0.977 69 G CA 0.039 45.155 45.100 0.026 0.000 0.652 69 G HN 0.399 nan 8.290 nan 0.000 0.531 70 K N 0.705 121.103 120.400 -0.003 0.000 2.276 70 K HA 0.557 4.976 4.320 0.165 0.000 0.283 70 K C 0.460 176.970 176.600 -0.150 0.000 1.044 70 K CA -0.491 55.746 56.287 -0.084 0.000 0.944 70 K CB 0.994 33.443 32.500 -0.084 0.000 1.012 70 K HN 0.065 nan 8.250 nan 0.000 0.472 71 V N 5.787 125.554 119.914 -0.245 0.000 2.465 71 V HA 0.225 4.445 4.120 0.165 0.000 0.279 71 V C -0.009 175.781 176.094 -0.507 0.000 1.045 71 V CA -0.440 61.697 62.300 -0.272 0.000 0.938 71 V CB 0.756 32.484 31.823 -0.158 0.000 0.986 71 V HN 0.812 nan 8.190 nan 0.000 0.467 72 H N 2.657 121.358 119.070 -0.615 0.000 2.771 72 H HA 0.773 5.428 4.556 0.166 0.000 0.367 72 H C -1.232 173.877 175.328 -0.365 0.000 1.172 72 H CA -0.765 54.926 56.048 -0.596 0.000 1.186 72 H CB 2.565 31.736 29.762 -0.985 0.000 1.790 72 H HN 0.437 nan 8.280 nan 0.000 0.556 73 V N 1.603 121.556 119.914 0.065 0.000 2.686 73 V HA 0.303 4.523 4.120 0.165 0.000 0.306 73 V C -0.547 175.734 176.094 0.311 0.000 1.065 73 V CA -0.910 61.501 62.300 0.186 0.000 0.894 73 V CB 1.677 33.557 31.823 0.096 0.000 1.004 73 V HN 0.762 nan 8.190 nan 0.000 0.424 74 N N 0.864 119.818 118.700 0.424 0.000 2.577 74 N HA 0.781 5.621 4.740 0.165 0.000 0.285 74 N C -0.903 174.735 175.510 0.212 0.000 1.309 74 N CA -0.743 52.533 53.050 0.377 0.000 0.798 74 N CB 2.059 40.880 38.487 0.557 0.000 1.463 74 N HN 0.717 nan 8.380 nan 0.000 0.518 75 T N -0.383 114.244 114.554 0.122 0.000 2.856 75 T HA 0.670 5.119 4.350 0.165 0.000 0.283 75 T C -0.109 174.449 174.700 -0.236 0.000 1.008 75 T CA -0.781 61.245 62.100 -0.123 0.000 0.997 75 T CB 1.378 70.129 68.868 -0.195 0.000 0.992 75 T HN 0.524 nan 8.240 nan 0.000 0.454 76 G N 1.237 109.591 108.800 -0.744 0.000 2.388 76 G HA2 0.655 4.714 3.960 0.165 0.000 0.330 76 G HA3 0.655 4.714 3.960 0.165 0.000 0.330 76 G C -1.755 172.447 174.900 -1.163 0.000 1.142 76 G CA -0.447 44.073 45.100 -0.967 0.000 0.908 76 G HN 0.589 nan 8.290 nan 0.000 0.473 77 Y N -0.005 120.150 120.300 -0.241 0.000 2.512 77 Y HA 0.735 5.385 4.550 0.166 0.000 0.348 77 Y C 0.221 176.155 175.900 0.057 0.000 0.990 77 Y CA -1.059 56.984 58.100 -0.095 0.000 1.033 77 Y CB 3.031 41.482 38.460 -0.015 0.000 1.259 77 Y HN 0.558 nan 8.280 nan 0.000 0.461 78 R N 1.283 121.892 120.500 0.181 0.000 2.569 78 R HA 0.603 5.042 4.340 0.165 0.000 0.293 78 R C -2.534 173.754 176.300 -0.019 0.000 1.186 78 R CA -0.425 55.739 56.100 0.107 0.000 0.956 78 R CB 1.030 31.380 30.300 0.083 0.000 1.196 78 R HN 0.501 nan 8.270 nan 0.000 0.444 79 V N 5.848 125.742 119.914 -0.033 0.000 2.318 79 V HA 0.323 4.542 4.120 0.165 0.000 0.271 79 V C -0.077 175.894 176.094 -0.205 0.000 1.030 79 V CA -0.456 61.764 62.300 -0.134 0.000 0.844 79 V CB 1.425 33.192 31.823 -0.093 0.000 1.015 79 V HN 0.668 nan 8.190 nan 0.000 0.460 80 Q N 4.022 123.577 119.800 -0.409 0.000 2.681 80 Q HA 0.263 4.702 4.340 0.165 0.000 0.222 80 Q C 0.367 176.064 176.000 -0.505 0.000 1.258 80 Q CA -0.353 55.012 55.803 -0.729 0.000 1.014 80 Q CB 0.554 28.427 28.738 -1.442 0.000 1.384 80 Q HN 0.725 nan 8.270 nan 0.000 0.570 81 F N 1.400 121.212 119.950 -0.231 0.000 2.051 81 F HA -0.097 4.530 4.527 0.166 0.000 0.296 81 F C 0.979 176.731 175.800 -0.079 0.000 1.122 81 F CA 1.265 59.195 58.000 -0.116 0.000 1.201 81 F CB 0.442 39.420 39.000 -0.038 0.000 0.978 81 F HN 0.401 nan 8.300 nan 0.000 0.472 82 N N -1.309 117.560 118.700 0.282 0.000 2.369 82 N HA 0.288 5.127 4.740 0.165 0.000 0.287 82 N C -0.368 175.171 175.510 0.049 0.000 1.067 82 N CA 0.358 53.478 53.050 0.117 0.000 0.888 82 N CB 1.753 40.224 38.487 -0.027 0.000 1.616 82 N HN 0.149 nan 8.380 nan 0.000 0.482 83 G N 0.947 109.666 108.800 -0.135 0.000 4.250 83 G HA2 0.372 4.431 3.960 0.165 0.000 0.295 83 G HA3 0.372 4.431 3.960 0.165 0.000 0.295 83 G C 0.883 175.635 174.900 -0.246 0.000 1.081 83 G CA 0.336 45.181 45.100 -0.424 0.000 0.854 83 G HN 0.617 nan 8.290 nan 0.000 0.524 84 A N 0.957 123.690 122.820 -0.146 0.000 1.930 84 A HA 0.077 4.496 4.320 0.165 0.000 0.217 84 A C 2.069 179.600 177.584 -0.089 0.000 1.175 84 A CA 1.501 53.487 52.037 -0.085 0.000 0.627 84 A CB -0.256 18.704 19.000 -0.067 0.000 0.815 84 A HN 0.900 nan 8.150 nan 0.000 0.443 85 I N -5.254 115.248 120.570 -0.114 0.000 4.018 85 I HA 0.587 4.856 4.170 0.165 0.000 0.337 85 I C 0.629 176.691 176.117 -0.092 0.000 1.327 85 I CA 0.296 61.542 61.300 -0.091 0.000 1.100 85 I CB 0.335 38.283 38.000 -0.085 0.000 1.025 85 I HN 0.238 nan 8.210 nan 0.000 0.396 86 G N 0.888 109.610 108.800 -0.130 0.000 2.313 86 G HA2 0.334 4.394 3.960 0.165 0.000 0.296 86 G HA3 0.334 4.394 3.960 0.165 0.000 0.296 86 G C -3.352 171.431 174.900 -0.194 0.000 1.356 86 G CA -0.846 44.182 45.100 -0.119 0.000 0.833 86 G HN -0.139 nan 8.290 nan 0.000 0.552 87 P HA 0.336 nan 4.420 nan 0.000 0.270 87 P C -0.626 176.558 177.300 -0.193 0.000 1.223 87 P CA -0.129 62.850 63.100 -0.202 0.000 0.785 87 P CB 0.117 31.769 31.700 -0.081 0.000 0.923 88 Y N 0.557 120.833 120.300 -0.041 0.000 2.578 88 Y HA 0.276 4.925 4.550 0.165 0.000 0.339 88 Y C 1.231 177.106 175.900 -0.042 0.000 1.231 88 Y CA 0.737 58.808 58.100 -0.049 0.000 1.461 88 Y CB 0.197 38.630 38.460 -0.046 0.000 1.323 88 Y HN 0.282 nan 8.280 nan 0.000 0.590 89 K N 0.698 121.165 120.400 0.111 0.000 2.543 89 K HA 0.757 5.177 4.320 0.165 0.000 0.255 89 K C -0.959 175.651 176.600 0.017 0.000 0.934 89 K CA -0.243 56.066 56.287 0.036 0.000 0.810 89 K CB 2.017 34.510 32.500 -0.012 0.000 1.315 89 K HN 0.945 nan 8.250 nan 0.000 0.433 90 G N 0.892 109.693 108.800 0.003 0.000 2.358 90 G HA2 0.403 4.462 3.960 0.165 0.000 0.301 90 G HA3 0.403 4.462 3.960 0.165 0.000 0.301 90 G C -0.603 174.290 174.900 -0.012 0.000 1.539 90 G CA -0.405 44.687 45.100 -0.013 0.000 0.893 90 G HN 0.768 nan 8.290 nan 0.000 0.636 91 G N -1.264 107.516 108.800 -0.033 0.000 2.651 91 G HA2 0.574 4.634 3.960 0.165 0.000 0.260 91 G HA3 0.574 4.634 3.960 0.165 0.000 0.260 91 G C -0.209 174.680 174.900 -0.018 0.000 1.216 91 G CA -0.554 44.521 45.100 -0.042 0.000 0.913 91 G HN 0.787 nan 8.290 nan 0.000 0.535 92 L N -0.084 121.109 121.223 -0.050 0.000 2.341 92 L HA 0.532 4.971 4.340 0.165 0.000 0.278 92 L C 0.304 177.085 176.870 -0.148 0.000 1.005 92 L CA -0.719 54.099 54.840 -0.037 0.000 0.818 92 L CB 2.074 44.083 42.059 -0.085 0.000 1.259 92 L HN 0.537 nan 8.230 nan 0.000 0.418 93 R N 2.832 123.317 120.500 -0.025 0.000 2.437 93 R HA 0.530 4.970 4.340 0.165 0.000 0.310 93 R C -1.677 174.764 176.300 0.234 0.000 0.955 93 R CA -0.539 55.557 56.100 -0.006 0.000 0.851 93 R CB 1.084 31.386 30.300 0.004 0.000 1.161 93 R HN 0.293 nan 8.270 nan 0.000 0.446 94 F N 3.342 123.273 119.950 -0.031 0.000 2.325 94 F HA 0.651 5.278 4.527 0.166 0.000 0.369 94 F C -0.112 175.657 175.800 -0.051 0.000 1.095 94 F CA -1.175 56.809 58.000 -0.027 0.000 1.082 94 F CB 1.479 40.471 39.000 -0.013 0.000 1.289 94 F HN 0.678 nan 8.300 nan 0.000 0.462 95 A N 5.205 128.108 122.820 0.139 0.000 2.577 95 A HA 0.639 5.058 4.320 0.165 0.000 0.297 95 A C -2.312 175.283 177.584 0.018 0.000 1.060 95 A CA -1.173 50.886 52.037 0.036 0.000 0.697 95 A CB 1.659 20.677 19.000 0.029 0.000 1.281 95 A HN 0.230 nan 8.150 nan 0.000 0.402 96 P HA -0.151 nan 4.420 nan 0.000 0.221 96 P C 1.214 178.524 177.300 0.018 0.000 1.145 96 P CA 2.106 65.201 63.100 -0.008 0.000 0.795 96 P CB 0.007 31.688 31.700 -0.031 0.000 0.775 97 S N -1.929 113.781 115.700 0.017 0.000 2.528 97 S HA 0.049 4.619 4.470 0.165 0.000 0.219 97 S C 0.958 175.566 174.600 0.013 0.000 0.985 97 S CA -0.220 57.992 58.200 0.021 0.000 0.914 97 S CB -1.083 62.131 63.200 0.023 0.000 0.776 97 S HN -0.105 nan 8.310 nan 0.000 0.526 98 V N 4.658 124.578 119.914 0.010 0.000 2.617 98 V HA 0.250 4.469 4.120 0.165 0.000 0.304 98 V C 0.249 176.266 176.094 -0.128 0.000 1.040 98 V CA 0.218 62.487 62.300 -0.050 0.000 1.149 98 V CB -0.584 31.240 31.823 0.002 0.000 0.914 98 V HN 0.833 nan 8.190 nan 0.000 0.487 99 N N 3.677 122.203 118.700 -0.290 0.000 3.039 99 N HA 0.255 5.095 4.740 0.165 0.000 0.257 99 N C -0.050 175.156 175.510 -0.508 0.000 1.497 99 N CA -0.915 51.929 53.050 -0.344 0.000 0.861 99 N CB 1.047 39.489 38.487 -0.076 0.000 1.479 99 N HN 0.205 nan 8.380 nan 0.000 0.547 100 L N 0.143 121.177 121.223 -0.315 0.000 2.046 100 L HA 0.030 4.469 4.340 0.165 0.000 0.208 100 L C 2.168 178.960 176.870 -0.130 0.000 1.077 100 L CA 2.136 56.847 54.840 -0.215 0.000 0.747 100 L CB -0.972 41.077 42.059 -0.017 0.000 0.896 100 L HN 0.797 nan 8.230 nan 0.000 0.432 101 S N -0.636 115.040 115.700 -0.040 0.000 2.359 101 S HA -0.207 4.363 4.470 0.165 0.000 0.224 101 S C 2.060 176.773 174.600 0.188 0.000 1.035 101 S CA 1.847 60.089 58.200 0.069 0.000 1.018 101 S CB -0.422 62.843 63.200 0.109 0.000 0.876 101 S HN 0.473 nan 8.310 nan 0.000 0.448 102 I N 1.247 121.898 120.570 0.135 0.000 2.226 102 I HA -0.191 4.079 4.170 0.165 0.000 0.245 102 I C 2.507 178.598 176.117 -0.044 0.000 1.100 102 I CA 1.116 62.536 61.300 0.200 0.000 1.374 102 I CB -0.276 37.779 38.000 0.092 0.000 1.057 102 I HN 0.358 nan 8.210 nan 0.000 0.413 103 M N 0.177 119.702 119.600 -0.125 0.000 2.159 103 M HA -0.189 4.391 4.480 0.165 0.000 0.263 103 M C 2.212 178.486 176.300 -0.043 0.000 1.063 103 M CA 1.732 56.949 55.300 -0.140 0.000 1.110 103 M CB -1.003 31.486 32.600 -0.185 0.000 1.374 103 M HN 0.168 nan 8.290 nan 0.000 0.411 104 K N -0.146 120.256 120.400 0.003 0.000 2.025 104 K HA -0.153 4.266 4.320 0.165 0.000 0.207 104 K C 1.890 178.742 176.600 0.420 0.000 1.049 104 K CA 1.520 57.873 56.287 0.110 0.000 0.933 104 K CB -0.435 31.869 32.500 -0.326 0.000 0.714 104 K HN 0.294 nan 8.250 nan 0.000 0.438 105 F N 1.391 121.540 119.950 0.331 0.000 2.102 105 F HA -0.151 4.475 4.527 0.165 0.000 0.298 105 F C 1.622 177.570 175.800 0.247 0.000 1.105 105 F CA 1.230 59.444 58.000 0.358 0.000 1.239 105 F CB -0.757 38.382 39.000 0.231 0.000 0.991 105 F HN -0.126 nan 8.300 nan 0.000 0.474 106 L N 0.830 121.625 121.223 -0.713 0.000 2.042 106 L HA -0.121 4.318 4.340 0.165 0.000 0.210 106 L C 2.886 179.657 176.870 -0.165 0.000 1.076 106 L CA 1.483 55.953 54.840 -0.617 0.000 0.749 106 L CB -1.586 40.109 42.059 -0.607 0.000 0.893 106 L HN 0.480 nan 8.230 nan 0.000 0.432 107 G N -0.871 107.924 108.800 -0.007 0.000 2.421 107 G HA2 -0.288 3.771 3.960 0.165 0.000 0.217 107 G HA3 -0.288 3.771 3.960 0.165 0.000 0.217 107 G C 1.448 176.342 174.900 -0.011 0.000 1.143 107 G CA 0.261 45.424 45.100 0.105 0.000 0.784 107 G HN 0.267 nan 8.290 nan 0.000 0.541 108 F N 1.505 121.279 119.950 -0.292 0.000 2.128 108 F HA 0.071 4.697 4.527 0.165 0.000 0.295 108 F C 2.646 178.327 175.800 -0.197 0.000 1.100 108 F CA 1.661 59.272 58.000 -0.648 0.000 1.260 108 F CB -0.079 38.666 39.000 -0.425 0.000 1.009 108 F HN 0.192 nan 8.300 nan 0.000 0.476 109 E N -0.306 119.922 120.200 0.047 0.000 2.077 109 E HA -0.314 4.135 4.350 0.165 0.000 0.193 109 E C 2.089 178.656 176.600 -0.054 0.000 0.989 109 E CA 1.377 57.810 56.400 0.056 0.000 0.800 109 E CB -0.330 29.437 29.700 0.113 0.000 0.746 109 E HN 0.420 nan 8.360 nan 0.000 0.452 110 Q N 0.868 120.605 119.800 -0.106 0.000 2.112 110 Q HA -0.185 4.254 4.340 0.165 0.000 0.206 110 Q C 1.971 177.855 176.000 -0.195 0.000 0.987 110 Q CA 1.977 57.709 55.803 -0.118 0.000 0.858 110 Q CB -0.342 28.345 28.738 -0.086 0.000 0.905 110 Q HN 0.272 nan 8.270 nan 0.000 0.420 111 A N -0.714 121.888 122.820 -0.362 0.000 1.940 111 A HA -0.154 4.265 4.320 0.165 0.000 0.219 111 A C 1.805 179.064 177.584 -0.541 0.000 1.176 111 A CA 1.503 53.242 52.037 -0.495 0.000 0.631 111 A CB -0.862 17.687 19.000 -0.751 0.000 0.814 111 A HN 0.458 nan 8.150 nan 0.000 0.446 112 F N 0.036 119.836 119.950 -0.249 0.000 2.084 112 F HA -0.078 4.549 4.527 0.165 0.000 0.296 112 F C 2.271 177.995 175.800 -0.127 0.000 1.111 112 F CA 1.721 59.602 58.000 -0.199 0.000 1.224 112 F CB -0.564 38.290 39.000 -0.243 0.000 0.991 112 F HN 0.226 nan 8.300 nan 0.000 0.471 113 K N 0.297 120.725 120.400 0.047 0.000 2.057 113 K HA -0.185 4.234 4.320 0.165 0.000 0.207 113 K C 1.614 178.199 176.600 -0.026 0.000 1.049 113 K CA 1.959 58.251 56.287 0.008 0.000 0.931 113 K CB -0.206 32.285 32.500 -0.014 0.000 0.714 113 K HN 0.071 nan 8.250 nan 0.000 0.440 114 D N -0.062 120.298 120.400 -0.066 0.000 2.144 114 D HA -0.132 4.608 4.640 0.165 0.000 0.200 114 D C 1.918 178.181 176.300 -0.061 0.000 0.978 114 D CA 1.069 55.026 54.000 -0.073 0.000 0.833 114 D CB -0.315 40.429 40.800 -0.092 0.000 0.961 114 D HN 0.214 nan 8.370 nan 0.000 0.470 115 S N 0.021 115.679 115.700 -0.069 0.000 2.370 115 S HA -0.104 4.465 4.470 0.165 0.000 0.226 115 S C 2.027 176.626 174.600 -0.003 0.000 1.033 115 S CA 0.539 58.710 58.200 -0.047 0.000 1.011 115 S CB -0.355 62.817 63.200 -0.048 0.000 0.852 115 S HN 0.231 nan 8.310 nan 0.000 0.457 116 L N 1.368 122.603 121.223 0.020 0.000 2.129 116 L HA -0.132 4.307 4.340 0.165 0.000 0.212 116 L C 2.730 179.621 176.870 0.035 0.000 1.087 116 L CA 1.943 56.805 54.840 0.037 0.000 0.757 116 L CB -1.028 41.053 42.059 0.037 0.000 0.896 116 L HN 0.647 nan 8.230 nan 0.000 0.434 117 T N -4.343 110.219 114.554 0.013 0.000 2.929 117 T HA -0.191 4.258 4.350 0.165 0.000 0.271 117 T C 1.284 176.003 174.700 0.032 0.000 1.085 117 T CA 1.621 63.729 62.100 0.013 0.000 1.125 117 T CB -0.438 68.411 68.868 -0.031 0.000 0.874 117 T HN 0.631 nan 8.240 nan 0.000 0.494 118 T N -1.615 112.956 114.554 0.028 0.000 5.983 118 T HA -0.173 4.276 4.350 0.165 0.000 0.274 118 T C 0.051 174.771 174.700 0.034 0.000 2.195 118 T CA 0.750 62.873 62.100 0.038 0.000 3.709 118 T CB -2.566 66.338 68.868 0.061 0.000 0.873 118 T HN 0.608 nan 8.240 nan 0.000 1.045 119 L N 1.815 123.048 121.223 0.017 0.000 2.421 119 L HA 0.548 4.988 4.340 0.165 0.000 0.263 119 L C -1.829 175.039 176.870 -0.005 0.000 1.122 119 L CA -2.454 52.396 54.840 0.017 0.000 0.804 119 L CB 0.649 42.699 42.059 -0.015 0.000 1.150 119 L HN 0.018 nan 8.230 nan 0.000 0.457 120 P HA 0.249 nan 4.420 nan 0.000 0.256 120 P C -0.997 176.277 177.300 -0.043 0.000 1.689 120 P CA 0.184 63.271 63.100 -0.022 0.000 1.124 120 P CB 0.221 31.915 31.700 -0.010 0.000 1.766 121 M N 1.825 121.389 119.600 -0.060 0.000 2.213 121 M HA 0.407 4.986 4.480 0.165 0.000 0.286 121 M C 0.749 176.993 176.300 -0.093 0.000 1.008 121 M CA -0.455 54.802 55.300 -0.072 0.000 0.937 121 M CB 2.948 35.508 32.600 -0.067 0.000 1.600 121 M HN 0.176 nan 8.290 nan 0.000 0.450 122 G N 1.707 110.443 108.800 -0.106 0.000 2.489 122 G HA2 0.702 4.761 3.960 0.165 0.000 0.271 122 G HA3 0.702 4.761 3.960 0.165 0.000 0.271 122 G C -0.304 174.561 174.900 -0.058 0.000 1.427 122 G CA -0.421 44.612 45.100 -0.113 0.000 1.057 122 G HN 0.765 nan 8.290 nan 0.000 0.532 123 G N -1.749 107.051 108.800 -0.000 0.000 2.617 123 G HA2 0.787 4.846 3.960 0.165 0.000 0.306 123 G HA3 0.787 4.846 3.960 0.165 0.000 0.306 123 G C -0.805 174.160 174.900 0.107 0.000 1.360 123 G CA 0.420 45.515 45.100 -0.007 0.000 0.983 123 G HN 1.318 nan 8.290 nan 0.000 0.496 124 A N 1.451 124.314 122.820 0.071 0.000 2.588 124 A HA 0.974 5.394 4.320 0.165 0.000 0.290 124 A C -1.124 176.480 177.584 0.033 0.000 1.136 124 A CA -0.822 51.252 52.037 0.061 0.000 0.681 124 A CB 2.389 21.411 19.000 0.038 0.000 1.282 124 A HN 0.852 nan 8.150 nan 0.000 0.421 125 K N -1.321 119.096 120.400 0.028 0.000 2.562 125 K HA 0.664 5.083 4.320 0.165 0.000 0.267 125 K C -0.384 176.247 176.600 0.052 0.000 0.938 125 K CA 0.456 56.753 56.287 0.016 0.000 0.840 125 K CB 2.120 34.603 32.500 -0.028 0.000 1.390 125 K HN 1.714 nan 8.250 nan 0.000 0.428 126 G N -0.108 108.748 108.800 0.093 0.000 2.749 126 G HA2 0.782 4.841 3.960 0.165 0.000 0.300 126 G HA3 0.782 4.841 3.960 0.165 0.000 0.300 126 G C -0.661 174.397 174.900 0.263 0.000 1.352 126 G CA -0.242 44.983 45.100 0.208 0.000 0.789 126 G HN 1.029 nan 8.290 nan 0.000 0.509 127 G N -1.627 107.456 108.800 0.471 0.000 2.356 127 G HA2 0.596 4.656 3.960 0.165 0.000 0.266 127 G HA3 0.596 4.656 3.960 0.165 0.000 0.266 127 G C -0.896 174.360 174.900 0.593 0.000 1.312 127 G CA 0.974 46.372 45.100 0.497 0.000 0.922 127 G HN 2.014 nan 8.290 nan 0.000 0.480 128 S N -1.302 114.669 115.700 0.451 0.000 2.578 128 S HA 0.485 5.055 4.470 0.165 0.000 0.272 128 S C -0.580 174.146 174.600 0.209 0.000 1.145 128 S CA 0.785 59.182 58.200 0.328 0.000 0.835 128 S CB 1.484 64.758 63.200 0.125 0.000 1.104 128 S HN 1.201 nan 8.310 nan 0.000 0.458 129 D N 1.216 121.739 120.400 0.206 0.000 2.349 129 D HA 0.075 4.814 4.640 0.165 0.000 0.224 129 D C 0.483 176.807 176.300 0.041 0.000 1.029 129 D CA -0.115 53.962 54.000 0.128 0.000 0.879 129 D CB -0.454 40.437 40.800 0.152 0.000 0.906 129 D HN 0.313 nan 8.370 nan 0.000 0.528 130 F N 2.092 121.898 119.950 -0.241 0.000 2.607 130 F HA 0.154 4.781 4.527 0.165 0.000 0.374 130 F C 0.031 175.610 175.800 -0.368 0.000 1.104 130 F CA -0.291 57.399 58.000 -0.516 0.000 1.296 130 F CB 0.614 38.717 39.000 -1.495 0.000 1.085 130 F HN -0.226 nan 8.300 nan 0.000 0.584 131 D N 8.174 128.019 120.400 -0.925 0.000 2.461 131 D HA 0.358 5.097 4.640 0.165 0.000 0.240 131 D C -2.015 173.692 176.300 -0.990 0.000 1.094 131 D CA -2.490 51.113 54.000 -0.662 0.000 0.868 131 D CB 1.484 42.081 40.800 -0.337 0.000 1.062 131 D HN 0.193 nan 8.370 nan 0.000 0.530 132 P HA -0.089 nan 4.420 nan 0.000 0.222 132 P C -0.153 176.983 177.300 -0.273 0.000 1.147 132 P CA 0.433 63.245 63.100 -0.480 0.000 0.790 132 P CB 0.018 31.681 31.700 -0.062 0.000 0.780 133 N N 0.469 119.029 118.700 -0.233 0.000 2.434 133 N HA 0.196 5.035 4.740 0.165 0.000 0.268 133 N C 1.079 176.515 175.510 -0.124 0.000 1.256 133 N CA 0.698 53.667 53.050 -0.136 0.000 0.914 133 N CB -0.177 38.252 38.487 -0.098 0.000 1.088 133 N HN 0.127 nan 8.380 nan 0.000 0.478 134 G N 1.861 110.617 108.800 -0.073 0.000 2.176 134 G HA2 -0.230 3.829 3.960 0.165 0.000 0.232 134 G HA3 -0.230 3.829 3.960 0.165 0.000 0.232 134 G C -0.181 174.704 174.900 -0.025 0.000 0.986 134 G CA -0.229 44.846 45.100 -0.042 0.000 0.643 134 G HN 0.471 nan 8.290 nan 0.000 0.522 135 K N 1.385 121.760 120.400 -0.043 0.000 2.118 135 K HA 0.573 4.993 4.320 0.165 0.000 0.267 135 K C 0.841 177.472 176.600 0.051 0.000 0.991 135 K CA 0.151 56.445 56.287 0.011 0.000 0.916 135 K CB 1.768 34.268 32.500 -0.001 0.000 1.041 135 K HN 0.572 nan 8.250 nan 0.000 0.455 136 S N -0.200 115.548 115.700 0.080 0.000 2.600 136 S HA -0.045 4.524 4.470 0.165 0.000 0.265 136 S C 0.973 175.635 174.600 0.104 0.000 1.325 136 S CA -0.023 58.228 58.200 0.084 0.000 1.002 136 S CB 1.015 64.266 63.200 0.086 0.000 0.921 136 S HN 0.688 nan 8.310 nan 0.000 0.554 137 D N 0.875 121.340 120.400 0.109 0.000 2.104 137 D HA -0.194 4.545 4.640 0.165 0.000 0.194 137 D C 2.098 178.470 176.300 0.120 0.000 0.994 137 D CA 1.389 55.481 54.000 0.154 0.000 0.830 137 D CB -0.021 40.868 40.800 0.148 0.000 0.959 137 D HN 0.558 nan 8.370 nan 0.000 0.452 138 R N 0.725 121.266 120.500 0.070 0.000 2.081 138 R HA -0.089 4.350 4.340 0.165 0.000 0.235 138 R C 2.029 178.350 176.300 0.035 0.000 1.131 138 R CA 1.631 57.742 56.100 0.018 0.000 0.960 138 R CB -0.375 29.949 30.300 0.039 0.000 0.856 138 R HN 0.340 nan 8.270 nan 0.000 0.436 139 E N -0.931 119.328 120.200 0.098 0.000 2.077 139 E HA -0.147 4.303 4.350 0.165 0.000 0.193 139 E C 1.872 178.483 176.600 0.018 0.000 0.989 139 E CA 1.546 58.026 56.400 0.134 0.000 0.800 139 E CB -0.037 29.799 29.700 0.227 0.000 0.746 139 E HN 0.092 nan 8.360 nan 0.000 0.452 140 V N 1.433 121.394 119.914 0.078 0.000 2.407 140 V HA -0.298 3.922 4.120 0.165 0.000 0.248 140 V C 2.313 178.454 176.094 0.077 0.000 1.055 140 V CA 1.791 64.160 62.300 0.114 0.000 1.049 140 V CB -0.414 31.563 31.823 0.256 0.000 0.662 140 V HN 0.371 nan 8.190 nan 0.000 0.455 141 M N -0.215 119.352 119.600 -0.056 0.000 2.067 141 M HA -0.222 4.357 4.480 0.165 0.000 0.260 141 M C 2.528 178.710 176.300 -0.196 0.000 1.069 141 M CA 1.958 57.014 55.300 -0.407 0.000 1.117 141 M CB -0.222 31.890 32.600 -0.813 0.000 1.334 141 M HN 0.178 nan 8.290 nan 0.000 0.407 142 R N -0.775 119.662 120.500 -0.104 0.000 2.091 142 R HA -0.187 4.252 4.340 0.165 0.000 0.238 142 R C 2.116 178.373 176.300 -0.072 0.000 1.136 142 R CA 1.992 58.076 56.100 -0.025 0.000 0.959 142 R CB -0.721 29.642 30.300 0.105 0.000 0.856 142 R HN 0.424 nan 8.270 nan 0.000 0.437 143 F N 0.850 120.567 119.950 -0.388 0.000 2.102 143 F HA -0.264 4.363 4.527 0.166 0.000 0.298 143 F C 2.280 177.858 175.800 -0.371 0.000 1.105 143 F CA 1.326 58.899 58.000 -0.711 0.000 1.239 143 F CB -0.360 37.596 39.000 -1.740 0.000 0.991 143 F HN -0.011 nan 8.300 nan 0.000 0.474 144 C N 0.454 119.680 119.300 -0.123 0.000 2.413 144 C HA -0.199 4.360 4.460 0.165 0.000 0.277 144 C C 2.721 177.740 174.990 0.047 0.000 1.265 144 C CA 1.393 60.450 59.018 0.065 0.000 1.752 144 C CB -1.261 26.627 27.740 0.247 0.000 1.998 144 C HN 0.573 nan 8.230 nan 0.000 0.489 145 Q N 0.403 120.185 119.800 -0.031 0.000 2.083 145 Q HA -0.079 4.361 4.340 0.165 0.000 0.198 145 Q C 2.537 178.510 176.000 -0.045 0.000 0.969 145 Q CA 1.610 57.399 55.803 -0.023 0.000 0.838 145 Q CB -0.338 28.370 28.738 -0.050 0.000 0.900 145 Q HN 0.725 nan 8.270 nan 0.000 0.436 146 A N 0.690 123.443 122.820 -0.111 0.000 1.902 146 A HA -0.208 4.211 4.320 0.165 0.000 0.217 146 A C 1.878 179.404 177.584 -0.096 0.000 1.181 146 A CA 1.169 53.142 52.037 -0.107 0.000 0.623 146 A CB -0.816 18.112 19.000 -0.120 0.000 0.818 146 A HN 0.423 nan 8.150 nan 0.000 0.443 147 F N -0.283 119.440 119.950 -0.378 0.000 2.069 147 F HA -0.208 4.419 4.527 0.166 0.000 0.298 147 F C 2.208 178.011 175.800 0.006 0.000 1.113 147 F CA 2.438 60.326 58.000 -0.186 0.000 1.214 147 F CB -0.246 38.554 39.000 -0.335 0.000 0.978 147 F HN 0.265 nan 8.300 nan 0.000 0.474 148 M N 0.084 119.756 119.600 0.120 0.000 2.374 148 M HA -0.119 4.460 4.480 0.165 0.000 0.264 148 M C 1.878 178.206 176.300 0.046 0.000 1.067 148 M CA 1.783 57.136 55.300 0.090 0.000 1.103 148 M CB -0.945 31.768 32.600 0.188 0.000 1.402 148 M HN 0.074 nan 8.290 nan 0.000 0.444 149 T N -0.141 114.409 114.554 -0.007 0.000 2.881 149 T HA -0.149 4.300 4.350 0.165 0.000 0.270 149 T C 1.571 176.295 174.700 0.040 0.000 1.068 149 T CA 1.729 63.836 62.100 0.012 0.000 1.131 149 T CB -0.151 68.696 68.868 -0.035 0.000 0.871 149 T HN 0.520 nan 8.240 nan 0.000 0.479 150 E N 0.553 120.628 120.200 -0.209 0.000 2.132 150 E HA 0.120 4.570 4.350 0.165 0.000 0.193 150 E C 1.917 178.139 176.600 -0.630 0.000 0.951 150 E CA 0.177 56.295 56.400 -0.470 0.000 0.843 150 E CB -0.700 28.557 29.700 -0.738 0.000 0.807 150 E HN 0.229 nan 8.360 nan 0.000 0.467 151 L N 1.231 122.055 121.223 -0.665 0.000 2.043 151 L HA -0.180 4.260 4.340 0.165 0.000 0.212 151 L C 2.386 179.127 176.870 -0.215 0.000 1.075 151 L CA 2.394 56.976 54.840 -0.430 0.000 0.752 151 L CB -1.204 40.635 42.059 -0.367 0.000 0.891 151 L HN 0.482 nan 8.230 nan 0.000 0.432 152 Y N 1.073 121.294 120.300 -0.132 0.000 2.173 152 Y HA -0.344 4.305 4.550 0.165 0.000 0.282 152 Y C 2.464 178.300 175.900 -0.105 0.000 1.192 152 Y CA 2.019 60.127 58.100 0.013 0.000 1.176 152 Y CB -1.138 37.288 38.460 -0.058 0.000 0.969 152 Y HN 0.391 nan 8.280 nan 0.000 0.519 153 R N -0.391 119.247 120.500 -1.437 0.000 2.235 153 R HA -0.094 4.346 4.340 0.165 0.000 0.213 153 R C 1.012 176.866 176.300 -0.743 0.000 1.059 153 R CA 1.587 56.956 56.100 -1.219 0.000 0.997 153 R CB -0.811 28.679 30.300 -1.349 0.000 0.884 153 R HN 0.506 nan 8.270 nan 0.000 0.462 154 H N 0.795 119.695 119.070 -0.283 0.000 2.575 154 H HA 0.252 4.907 4.556 0.165 0.000 0.267 154 H C 1.203 176.497 175.328 -0.057 0.000 0.966 154 H CA 0.503 56.457 56.048 -0.156 0.000 1.165 154 H CB 0.255 29.914 29.762 -0.171 0.000 1.433 154 H HN 0.369 nan 8.280 nan 0.000 0.544 155 I N -2.146 118.453 120.570 0.047 0.000 3.522 155 I HA 0.829 5.098 4.170 0.165 0.000 0.292 155 I C -0.007 176.160 176.117 0.083 0.000 1.147 155 I CA -1.010 60.337 61.300 0.077 0.000 1.032 155 I CB 2.448 40.483 38.000 0.059 0.000 1.337 155 I HN 0.030 nan 8.210 nan 0.000 0.496 156 G N 0.467 109.295 108.800 0.047 0.000 2.350 156 G HA2 0.257 4.316 3.960 0.165 0.000 0.305 156 G HA3 0.257 4.316 3.960 0.165 0.000 0.305 156 G C -2.936 171.981 174.900 0.029 0.000 1.479 156 G CA -0.431 44.698 45.100 0.049 0.000 0.949 156 G HN 0.400 nan 8.290 nan 0.000 0.651 157 P HA -0.030 nan 4.420 nan 0.000 0.217 157 P C 0.654 177.981 177.300 0.045 0.000 1.148 157 P CA 1.495 64.628 63.100 0.055 0.000 0.834 157 P CB 0.220 31.995 31.700 0.124 0.000 0.783 158 D N -2.209 118.222 120.400 0.052 0.000 2.402 158 D HA 0.227 4.966 4.640 0.165 0.000 0.216 158 D C 1.451 177.762 176.300 0.018 0.000 1.128 158 D CA 0.152 54.172 54.000 0.033 0.000 0.833 158 D CB 0.662 41.489 40.800 0.045 0.000 0.971 158 D HN 0.261 nan 8.370 nan 0.000 0.503 159 I N -0.513 120.080 120.570 0.038 0.000 3.674 159 I HA 0.087 4.357 4.170 0.165 0.000 0.248 159 I C -0.046 176.156 176.117 0.143 0.000 1.134 159 I CA 0.079 61.425 61.300 0.077 0.000 1.519 159 I CB 0.934 38.999 38.000 0.109 0.000 1.598 159 I HN -0.247 nan 8.210 nan 0.000 0.442 160 D N 0.537 121.020 120.400 0.138 0.000 2.891 160 D HA 0.344 5.083 4.640 0.165 0.000 0.224 160 D C -1.391 174.949 176.300 0.066 0.000 1.321 160 D CA -0.114 53.985 54.000 0.164 0.000 0.929 160 D CB 2.378 43.305 40.800 0.212 0.000 1.551 160 D HN -0.177 nan 8.370 nan 0.000 0.574 161 V N 5.775 125.715 119.914 0.044 0.000 2.304 161 V HA 0.442 4.661 4.120 0.165 0.000 0.278 161 V C -2.030 174.065 176.094 0.001 0.000 1.018 161 V CA -1.333 60.965 62.300 -0.003 0.000 0.814 161 V CB 1.181 32.988 31.823 -0.025 0.000 1.021 161 V HN 0.442 nan 8.190 nan 0.000 0.440 162 P HA 0.755 nan 4.420 nan 0.000 0.282 162 P C -0.421 176.870 177.300 -0.015 0.000 1.287 162 P CA -0.252 62.859 63.100 0.020 0.000 0.792 162 P CB 1.312 33.055 31.700 0.071 0.000 1.163 163 A N -1.005 121.800 122.820 -0.024 0.000 2.493 163 A HA 0.698 5.117 4.320 0.165 0.000 0.300 163 A C -0.276 177.260 177.584 -0.081 0.000 1.152 163 A CA -0.204 51.799 52.037 -0.057 0.000 0.643 163 A CB 0.403 19.363 19.000 -0.067 0.000 1.316 163 A HN 0.560 nan 8.150 nan 0.000 0.469 164 G N -1.254 107.483 108.800 -0.104 0.000 2.580 164 G HA2 0.525 4.584 3.960 0.165 0.000 0.278 164 G HA3 0.525 4.584 3.960 0.165 0.000 0.278 164 G C -0.555 174.267 174.900 -0.129 0.000 1.212 164 G CA 0.838 45.853 45.100 -0.141 0.000 0.939 164 G HN 0.979 nan 8.290 nan 0.000 0.513 165 D N -2.431 117.880 120.400 -0.149 0.000 3.213 165 D HA 0.101 4.840 4.640 0.165 0.000 0.357 165 D C -0.695 175.535 176.300 -0.117 0.000 1.446 165 D CA -0.838 53.092 54.000 -0.116 0.000 0.893 165 D CB 0.314 41.051 40.800 -0.105 0.000 1.466 165 D HN 0.283 nan 8.370 nan 0.000 0.541 166 L N 1.441 122.614 121.223 -0.084 0.000 2.628 166 L HA 0.253 4.692 4.340 0.165 0.000 0.274 166 L C 1.524 178.349 176.870 -0.074 0.000 1.209 166 L CA 2.502 57.304 54.840 -0.062 0.000 0.930 166 L CB -0.395 41.644 42.059 -0.033 0.000 1.183 166 L HN 0.903 nan 8.230 nan 0.000 0.492 167 G N 3.822 112.582 108.800 -0.067 0.000 2.234 167 G HA2 -0.239 3.820 3.960 0.165 0.000 0.260 167 G HA3 -0.239 3.820 3.960 0.165 0.000 0.260 167 G C 0.123 174.928 174.900 -0.159 0.000 0.987 167 G CA 0.208 45.282 45.100 -0.045 0.000 0.625 167 G HN 0.505 nan 8.290 nan 0.000 0.532 168 V N 1.244 120.995 119.914 -0.271 0.000 2.350 168 V HA 0.771 4.990 4.120 0.165 0.000 0.285 168 V C 0.809 176.778 176.094 -0.209 0.000 1.014 168 V CA 0.099 62.178 62.300 -0.368 0.000 0.831 168 V CB 1.014 32.456 31.823 -0.635 0.000 1.000 168 V HN 0.811 nan 8.190 nan 0.000 0.433 169 G N 2.508 111.216 108.800 -0.153 0.000 3.175 169 G HA2 0.614 4.674 3.960 0.165 0.000 0.255 169 G HA3 0.614 4.674 3.960 0.165 0.000 0.255 169 G C 0.961 175.797 174.900 -0.105 0.000 1.352 169 G CA 0.074 45.105 45.100 -0.114 0.000 1.037 169 G HN 0.752 nan 8.290 nan 0.000 0.556 170 A N -0.564 122.201 122.820 -0.093 0.000 1.948 170 A HA -0.108 4.311 4.320 0.165 0.000 0.220 170 A C 2.314 179.840 177.584 -0.097 0.000 1.177 170 A CA 2.164 54.152 52.037 -0.083 0.000 0.636 170 A CB -0.476 18.477 19.000 -0.077 0.000 0.815 170 A HN 0.537 nan 8.150 nan 0.000 0.449 171 R N -0.058 120.352 120.500 -0.150 0.000 2.062 171 R HA -0.167 4.272 4.340 0.165 0.000 0.231 171 R C 1.804 177.856 176.300 -0.413 0.000 1.136 171 R CA 2.059 57.972 56.100 -0.311 0.000 0.948 171 R CB -0.407 29.747 30.300 -0.242 0.000 0.845 171 R HN 0.491 nan 8.270 nan 0.000 0.430 172 E N 0.916 121.014 120.200 -0.170 0.000 2.077 172 E HA -0.123 4.326 4.350 0.165 0.000 0.193 172 E C 1.992 178.608 176.600 0.026 0.000 0.989 172 E CA 1.163 57.554 56.400 -0.015 0.000 0.800 172 E CB -0.238 29.450 29.700 -0.021 0.000 0.746 172 E HN 0.305 nan 8.360 nan 0.000 0.452 173 I N 0.651 121.212 120.570 -0.014 0.000 2.194 173 I HA -0.209 4.060 4.170 0.165 0.000 0.246 173 I C 2.275 178.498 176.117 0.176 0.000 1.093 173 I CA 1.829 63.168 61.300 0.064 0.000 1.355 173 I CB -1.559 36.456 38.000 0.025 0.000 1.046 173 I HN 0.206 nan 8.210 nan 0.000 0.413 174 G N -0.305 108.574 108.800 0.131 0.000 2.402 174 G HA2 -0.256 3.803 3.960 0.165 0.000 0.216 174 G HA3 -0.256 3.803 3.960 0.165 0.000 0.216 174 G C 1.547 176.559 174.900 0.187 0.000 1.162 174 G CA 0.339 45.560 45.100 0.202 0.000 0.777 174 G HN 0.226 nan 8.290 nan 0.000 0.539 175 Y N 0.486 120.855 120.300 0.114 0.000 2.181 175 Y HA 0.060 4.710 4.550 0.166 0.000 0.288 175 Y C 3.002 178.953 175.900 0.085 0.000 1.146 175 Y CA 0.512 58.657 58.100 0.075 0.000 1.164 175 Y CB -0.617 37.888 38.460 0.075 0.000 0.982 175 Y HN 0.135 nan 8.280 nan 0.000 0.515 176 M N -2.052 117.727 119.600 0.297 0.000 2.132 176 M HA -0.231 4.349 4.480 0.165 0.000 0.263 176 M C 2.081 178.518 176.300 0.228 0.000 1.065 176 M CA 1.711 57.166 55.300 0.258 0.000 1.122 176 M CB -0.700 32.068 32.600 0.280 0.000 1.365 176 M HN 0.241 nan 8.290 nan 0.000 0.411 177 Y N 1.161 121.542 120.300 0.134 0.000 2.181 177 Y HA -0.133 4.517 4.550 0.166 0.000 0.288 177 Y C 2.254 178.201 175.900 0.078 0.000 1.146 177 Y CA 1.704 59.864 58.100 0.100 0.000 1.164 177 Y CB -0.926 37.589 38.460 0.091 0.000 0.982 177 Y HN 0.160 nan 8.280 nan 0.000 0.515 178 G N -0.531 108.167 108.800 -0.169 0.000 2.440 178 G HA2 -0.353 3.706 3.960 0.165 0.000 0.218 178 G HA3 -0.353 3.706 3.960 0.165 0.000 0.218 178 G C 1.508 176.281 174.900 -0.212 0.000 1.154 178 G CA 1.067 46.019 45.100 -0.246 0.000 0.767 178 G HN 0.445 nan 8.290 nan 0.000 0.552 179 Q N -0.543 119.202 119.800 -0.091 0.000 2.084 179 Q HA -0.127 4.312 4.340 0.165 0.000 0.202 179 Q C 2.143 178.068 176.000 -0.126 0.000 0.978 179 Q CA 1.511 57.264 55.803 -0.084 0.000 0.844 179 Q CB -0.618 28.113 28.738 -0.012 0.000 0.898 179 Q HN 0.581 nan 8.270 nan 0.000 0.426 180 Y N 0.639 120.818 120.300 -0.200 0.000 2.097 180 Y HA -0.268 4.381 4.550 0.166 0.000 0.282 180 Y C 2.433 178.181 175.900 -0.253 0.000 1.152 180 Y CA 2.427 60.413 58.100 -0.188 0.000 1.136 180 Y CB -0.271 38.146 38.460 -0.072 0.000 0.975 180 Y HN 0.139 nan 8.280 nan 0.000 0.498 181 R N 0.687 121.019 120.500 -0.280 0.000 2.091 181 R HA -0.235 4.204 4.340 0.165 0.000 0.238 181 R C 2.422 178.591 176.300 -0.217 0.000 1.136 181 R CA 2.113 58.057 56.100 -0.260 0.000 0.959 181 R CB -0.355 29.654 30.300 -0.486 0.000 0.856 181 R HN 0.378 nan 8.270 nan 0.000 0.437 182 K N 0.317 120.574 120.400 -0.237 0.000 2.025 182 K HA -0.111 4.308 4.320 0.165 0.000 0.207 182 K C 2.054 178.504 176.600 -0.249 0.000 1.049 182 K CA 1.646 57.816 56.287 -0.195 0.000 0.933 182 K CB -0.107 32.294 32.500 -0.167 0.000 0.714 182 K HN 0.202 nan 8.250 nan 0.000 0.438 183 I N 1.047 121.396 120.570 -0.368 0.000 2.142 183 I HA -0.263 4.007 4.170 0.165 0.000 0.240 183 I C 2.321 178.144 176.117 -0.490 0.000 1.078 183 I CA 1.377 62.375 61.300 -0.502 0.000 1.343 183 I CB -0.313 37.193 38.000 -0.823 0.000 1.046 183 I HN 0.158 nan 8.210 nan 0.000 0.405 184 V N -0.314 119.261 119.914 -0.565 0.000 2.809 184 V HA 0.140 4.360 4.120 0.165 0.000 0.256 184 V C 1.527 177.526 176.094 -0.157 0.000 1.080 184 V CA 1.024 63.075 62.300 -0.416 0.000 1.102 184 V CB -0.978 30.488 31.823 -0.595 0.000 0.705 184 V HN 0.662 nan 8.190 nan 0.000 0.475 185 G N -0.721 108.012 108.800 -0.111 0.000 2.198 185 G HA2 0.080 4.139 3.960 0.165 0.000 0.257 185 G HA3 0.080 4.139 3.960 0.165 0.000 0.257 185 G C 0.431 175.392 174.900 0.101 0.000 1.042 185 G CA 0.336 45.427 45.100 -0.014 0.000 0.791 185 G HN 1.669 nan 8.290 nan 0.000 0.502 186 G N -2.417 106.510 108.800 0.212 0.000 2.827 186 G HA2 0.696 4.755 3.960 0.165 0.000 0.296 186 G HA3 0.696 4.755 3.960 0.165 0.000 0.296 186 G C 0.169 175.249 174.900 0.300 0.000 1.362 186 G CA 0.154 45.401 45.100 0.245 0.000 0.809 186 G HN 0.488 nan 8.290 nan 0.000 0.522 187 F N -0.490 119.417 119.950 -0.072 0.000 2.138 187 F HA 0.240 4.866 4.527 0.165 0.000 0.283 187 F C 1.376 177.365 175.800 0.316 0.000 1.100 187 F CA 0.836 58.903 58.000 0.111 0.000 1.189 187 F CB -0.364 38.648 39.000 0.020 0.000 1.060 187 F HN 0.385 nan 8.300 nan 0.000 0.492 188 Y N 1.807 122.229 120.300 0.202 0.000 3.054 188 Y HA -0.282 4.367 4.550 0.165 0.000 0.210 188 Y C 1.511 177.368 175.900 -0.072 0.000 1.212 188 Y CA 0.406 58.577 58.100 0.117 0.000 1.118 188 Y CB -2.715 35.915 38.460 0.284 0.000 1.292 188 Y HN 0.379 nan 8.280 nan 0.000 0.533 189 N N -0.118 118.337 118.700 -0.408 0.000 2.520 189 N HA -0.062 4.777 4.740 0.165 0.000 0.185 189 N C 1.698 177.014 175.510 -0.324 0.000 1.068 189 N CA 1.225 53.909 53.050 -0.610 0.000 0.911 189 N CB -0.546 37.239 38.487 -1.170 0.000 0.961 189 N HN 0.583 nan 8.380 nan 0.000 0.446 190 G N 0.081 108.793 108.800 -0.147 0.000 3.061 190 G HA2 -0.006 4.054 3.960 0.165 0.000 0.208 190 G HA3 -0.006 4.054 3.960 0.165 0.000 0.208 190 G C 1.144 175.989 174.900 -0.092 0.000 1.175 190 G CA 0.159 45.193 45.100 -0.109 0.000 0.812 190 G HN 0.274 nan 8.290 nan 0.000 0.523 191 V N -0.462 119.383 119.914 -0.114 0.000 2.809 191 V HA 0.327 4.546 4.120 0.165 0.000 0.256 191 V C 0.714 176.712 176.094 -0.161 0.000 1.080 191 V CA 1.062 63.258 62.300 -0.174 0.000 1.102 191 V CB -0.205 31.351 31.823 -0.444 0.000 0.705 191 V HN 0.213 nan 8.190 nan 0.000 0.475 192 L N 0.068 121.200 121.223 -0.150 0.000 2.393 192 L HA 0.545 4.984 4.340 0.165 0.000 0.260 192 L C -0.237 176.555 176.870 -0.130 0.000 1.002 192 L CA -0.191 54.583 54.840 -0.109 0.000 0.818 192 L CB 2.425 44.451 42.059 -0.055 0.000 1.369 192 L HN 0.161 nan 8.230 nan 0.000 0.412 193 T N -2.490 111.999 114.554 -0.108 0.000 2.942 193 T HA 0.694 5.143 4.350 0.165 0.000 0.289 193 T C 0.606 175.231 174.700 -0.124 0.000 1.044 193 T CA -0.019 62.004 62.100 -0.128 0.000 1.023 193 T CB 1.821 70.620 68.868 -0.114 0.000 1.123 193 T HN 1.054 nan 8.240 nan 0.000 0.512 194 G N 0.835 109.549 108.800 -0.144 0.000 2.131 194 G HA2 -0.190 3.869 3.960 0.165 0.000 0.223 194 G HA3 -0.190 3.869 3.960 0.165 0.000 0.223 194 G C -0.072 174.722 174.900 -0.176 0.000 0.990 194 G CA 0.017 45.035 45.100 -0.138 0.000 0.671 194 G HN 0.910 nan 8.290 nan 0.000 0.521 195 K N 0.354 120.599 120.400 -0.258 0.000 2.180 195 K HA 0.626 5.045 4.320 0.165 0.000 0.251 195 K C 1.012 177.298 176.600 -0.524 0.000 1.014 195 K CA 0.056 56.070 56.287 -0.456 0.000 0.913 195 K CB 0.770 32.852 32.500 -0.698 0.000 1.008 195 K HN 0.541 nan 8.250 nan 0.000 0.490 196 A N 1.503 123.870 122.820 -0.755 0.000 2.366 196 A HA 0.074 4.494 4.320 0.165 0.000 0.249 196 A C 1.047 178.326 177.584 -0.510 0.000 1.084 196 A CA -0.141 51.607 52.037 -0.482 0.000 0.794 196 A CB 0.366 19.221 19.000 -0.241 0.000 1.034 196 A HN 0.773 nan 8.150 nan 0.000 0.491 197 R N 0.805 121.158 120.500 -0.245 0.000 2.120 197 R HA -0.142 4.297 4.340 0.165 0.000 0.234 197 R C 2.366 178.599 176.300 -0.113 0.000 1.123 197 R CA 1.700 57.701 56.100 -0.165 0.000 0.975 197 R CB -0.501 29.751 30.300 -0.080 0.000 0.866 197 R HN 0.949 nan 8.270 nan 0.000 0.446 198 S N 0.964 116.641 115.700 -0.038 0.000 2.419 198 S HA -0.157 4.412 4.470 0.165 0.000 0.235 198 S C 1.348 176.091 174.600 0.238 0.000 1.019 198 S CA 1.244 59.516 58.200 0.119 0.000 0.982 198 S CB -0.400 62.926 63.200 0.211 0.000 0.789 198 S HN 0.501 nan 8.310 nan 0.000 0.490 199 F N -1.146 118.838 119.950 0.056 0.000 2.764 199 F HA 0.788 5.414 4.527 0.166 0.000 0.310 199 F C 1.045 176.866 175.800 0.035 0.000 1.124 199 F CA -0.792 57.272 58.000 0.107 0.000 1.252 199 F CB 0.345 39.425 39.000 0.134 0.000 1.010 199 F HN 0.217 nan 8.300 nan 0.000 0.518 200 G N -0.214 108.515 108.800 -0.119 0.000 2.183 200 G HA2 -0.011 4.048 3.960 0.165 0.000 0.168 200 G HA3 -0.011 4.048 3.960 0.165 0.000 0.168 200 G C 0.627 175.376 174.900 -0.251 0.000 1.008 200 G CA -0.418 44.597 45.100 -0.142 0.000 0.677 200 G HN 0.871 nan 8.290 nan 0.000 0.498 201 G N 0.008 108.604 108.800 -0.340 0.000 2.667 201 G HA2 0.507 4.567 3.960 0.165 0.000 0.250 201 G HA3 0.507 4.567 3.960 0.165 0.000 0.250 201 G C 0.326 175.116 174.900 -0.182 0.000 1.212 201 G CA 0.913 45.842 45.100 -0.285 0.000 0.874 201 G HN 1.023 nan 8.290 nan 0.000 0.561 202 S N -1.301 114.313 115.700 -0.142 0.000 2.638 202 S HA 0.590 5.159 4.470 0.165 0.000 0.298 202 S C 0.282 174.858 174.600 -0.040 0.000 1.111 202 S CA -0.806 57.339 58.200 -0.091 0.000 1.027 202 S CB 0.647 63.803 63.200 -0.073 0.000 1.064 202 S HN 0.416 nan 8.310 nan 0.000 0.525 203 L N 2.781 124.007 121.223 0.004 0.000 2.453 203 L HA 0.338 4.777 4.340 0.165 0.000 0.261 203 L C 0.515 177.420 176.870 0.058 0.000 1.179 203 L CA -0.387 54.474 54.840 0.036 0.000 0.813 203 L CB 0.952 43.053 42.059 0.070 0.000 1.110 203 L HN 0.713 nan 8.230 nan 0.000 0.466 204 V N -0.048 119.895 119.914 0.049 0.000 3.710 204 V HA -0.309 3.911 4.120 0.165 0.000 0.214 204 V C 1.756 177.849 176.094 -0.001 0.000 0.429 204 V CA 1.470 63.790 62.300 0.033 0.000 1.007 204 V CB -2.066 29.818 31.823 0.101 0.000 1.117 204 V HN 0.941 nan 8.190 nan 0.000 1.243 205 R N 0.701 121.199 120.500 -0.004 0.000 2.073 205 R HA -0.104 4.335 4.340 0.165 0.000 0.234 205 R C 0.082 176.362 176.300 -0.032 0.000 1.134 205 R CA 2.452 58.539 56.100 -0.022 0.000 0.952 205 R CB -0.717 29.558 30.300 -0.041 0.000 0.850 205 R HN 0.608 nan 8.270 nan 0.000 0.433 206 P HA -0.175 nan 4.420 nan 0.000 0.215 206 P C 0.544 177.859 177.300 0.025 0.000 1.157 206 P CA 1.387 64.495 63.100 0.013 0.000 0.863 206 P CB -0.172 31.551 31.700 0.039 0.000 0.787 207 E N 0.286 120.440 120.200 -0.077 0.000 2.274 207 E HA -0.086 4.363 4.350 0.165 0.000 0.194 207 E C 1.924 178.271 176.600 -0.421 0.000 0.996 207 E CA 1.080 57.235 56.400 -0.407 0.000 0.840 207 E CB -1.190 27.849 29.700 -1.102 0.000 0.772 207 E HN 0.105 nan 8.360 nan 0.000 0.491 208 A N 1.982 124.681 122.820 -0.203 0.000 1.906 208 A HA -0.313 4.106 4.320 0.165 0.000 0.222 208 A C 2.491 180.061 177.584 -0.023 0.000 1.282 208 A CA 3.142 55.144 52.037 -0.057 0.000 0.675 208 A CB -1.526 17.474 19.000 0.000 0.000 0.838 208 A HN 0.397 nan 8.150 nan 0.000 0.469 209 T N -0.700 113.832 114.554 -0.036 0.000 2.674 209 T HA 0.009 4.458 4.350 0.165 0.000 0.265 209 T C 2.005 176.692 174.700 -0.021 0.000 1.039 209 T CA 1.646 63.732 62.100 -0.023 0.000 1.150 209 T CB -0.856 67.996 68.868 -0.028 0.000 0.864 209 T HN 0.665 nan 8.240 nan 0.000 0.427 210 G N 0.311 109.096 108.800 -0.024 0.000 2.433 210 G HA2 -0.209 3.850 3.960 0.165 0.000 0.216 210 G HA3 -0.209 3.850 3.960 0.165 0.000 0.216 210 G C 1.320 176.226 174.900 0.011 0.000 1.186 210 G CA 0.563 45.656 45.100 -0.012 0.000 0.779 210 G HN 0.382 nan 8.290 nan 0.000 0.543 211 Y N 1.460 121.620 120.300 -0.234 0.000 2.097 211 Y HA -0.097 4.552 4.550 0.164 0.000 0.282 211 Y C 3.100 178.698 175.900 -0.502 0.000 1.152 211 Y CA 0.543 58.389 58.100 -0.424 0.000 1.136 211 Y CB -1.207 37.061 38.460 -0.321 0.000 0.975 211 Y HN 0.188 nan 8.280 nan 0.000 0.498 212 G N -0.611 108.185 108.800 -0.006 0.000 2.469 212 G HA2 -0.308 3.751 3.960 0.165 0.000 0.220 212 G HA3 -0.308 3.751 3.960 0.165 0.000 0.220 212 G C 1.934 176.857 174.900 0.040 0.000 1.136 212 G CA 1.792 46.940 45.100 0.079 0.000 0.759 212 G HN 0.512 nan 8.290 nan 0.000 0.562 213 S N 0.195 115.879 115.700 -0.027 0.000 2.368 213 S HA -0.107 4.463 4.470 0.165 0.000 0.225 213 S C 2.296 176.883 174.600 -0.022 0.000 1.030 213 S CA 1.556 59.736 58.200 -0.033 0.000 0.999 213 S CB -0.528 62.631 63.200 -0.069 0.000 0.844 213 S HN 0.130 nan 8.310 nan 0.000 0.459 214 V N 0.619 120.452 119.914 -0.136 0.000 2.358 214 V HA -0.113 4.107 4.120 0.165 0.000 0.246 214 V C 2.403 178.438 176.094 -0.098 0.000 1.047 214 V CA 1.645 63.841 62.300 -0.173 0.000 1.035 214 V CB -1.178 30.454 31.823 -0.318 0.000 0.658 214 V HN 0.458 nan 8.190 nan 0.000 0.452 215 Y N -0.976 119.261 120.300 -0.104 0.000 2.333 215 Y HA -0.209 4.441 4.550 0.167 0.000 0.290 215 Y C 2.361 178.238 175.900 -0.038 0.000 1.144 215 Y CA 1.039 59.025 58.100 -0.190 0.000 1.228 215 Y CB -1.022 37.271 38.460 -0.279 0.000 0.985 215 Y HN 0.373 nan 8.280 nan 0.000 0.542 216 Y N -0.291 120.053 120.300 0.074 0.000 2.220 216 Y HA -0.132 4.517 4.550 0.165 0.000 0.291 216 Y C 2.305 178.194 175.900 -0.018 0.000 1.129 216 Y CA 1.043 59.175 58.100 0.054 0.000 1.161 216 Y CB -0.537 37.962 38.460 0.064 0.000 0.997 216 Y HN -0.130 nan 8.280 nan 0.000 0.522 217 V N 0.847 120.873 119.914 0.188 0.000 2.490 217 V HA -0.280 3.939 4.120 0.165 0.000 0.250 217 V C 2.371 178.414 176.094 -0.085 0.000 1.061 217 V CA 2.227 64.555 62.300 0.045 0.000 1.064 217 V CB -0.586 31.228 31.823 -0.015 0.000 0.670 217 V HN 0.495 nan 8.190 nan 0.000 0.461 218 E N 0.350 120.517 120.200 -0.056 0.000 2.072 218 E HA -0.205 4.244 4.350 0.165 0.000 0.191 218 E C 2.214 178.740 176.600 -0.122 0.000 0.985 218 E CA 1.317 57.681 56.400 -0.060 0.000 0.801 218 E CB -0.152 29.562 29.700 0.024 0.000 0.750 218 E HN 0.573 nan 8.360 nan 0.000 0.452 219 A N 0.476 123.165 122.820 -0.218 0.000 2.015 219 A HA -0.066 4.353 4.320 0.165 0.000 0.219 219 A C 2.305 179.501 177.584 -0.646 0.000 1.163 219 A CA 0.898 52.695 52.037 -0.401 0.000 0.646 219 A CB -0.296 18.439 19.000 -0.441 0.000 0.806 219 A HN 0.213 nan 8.150 nan 0.000 0.448 220 V N -0.357 119.231 119.914 -0.544 0.000 2.307 220 V HA -0.250 3.969 4.120 0.165 0.000 0.245 220 V C 2.633 178.722 176.094 -0.009 0.000 1.045 220 V CA 1.956 64.132 62.300 -0.207 0.000 1.024 220 V CB -0.581 31.238 31.823 -0.006 0.000 0.651 220 V HN 0.475 nan 8.190 nan 0.000 0.449 221 M N 0.170 119.708 119.600 -0.104 0.000 2.073 221 M HA -0.216 4.363 4.480 0.165 0.000 0.258 221 M C 2.182 178.469 176.300 -0.023 0.000 1.070 221 M CA 2.106 57.358 55.300 -0.079 0.000 1.103 221 M CB -1.305 31.226 32.600 -0.115 0.000 1.321 221 M HN 0.406 nan 8.290 nan 0.000 0.405 222 K N -0.937 119.435 120.400 -0.046 0.000 2.032 222 K HA -0.225 4.195 4.320 0.165 0.000 0.209 222 K C 2.266 178.858 176.600 -0.012 0.000 1.048 222 K CA 1.617 57.885 56.287 -0.031 0.000 0.927 222 K CB -0.587 31.891 32.500 -0.037 0.000 0.712 222 K HN 0.439 nan 8.250 nan 0.000 0.441 223 H N 0.266 119.288 119.070 -0.081 0.000 2.353 223 H HA -0.095 4.560 4.556 0.165 0.000 0.298 223 H C 0.592 175.860 175.328 -0.100 0.000 1.103 223 H CA 1.607 57.617 56.048 -0.065 0.000 1.293 223 H CB 0.345 30.097 29.762 -0.017 0.000 1.372 223 H HN 0.311 nan 8.280 nan 0.000 0.501 224 E N 0.984 121.166 120.200 -0.030 0.000 2.403 224 E HA -0.009 4.441 4.350 0.165 0.000 0.187 224 E C 0.006 176.581 176.600 -0.042 0.000 1.073 224 E CA -0.168 56.208 56.400 -0.041 0.000 0.888 224 E CB -0.244 29.555 29.700 0.164 0.000 1.035 224 E HN 0.451 nan 8.360 nan 0.000 0.471 225 N N 2.341 120.999 118.700 -0.071 0.000 2.727 225 N HA -0.186 4.653 4.740 0.165 0.000 0.249 225 N C -0.280 175.224 175.510 -0.010 0.000 1.048 225 N CA 1.175 54.196 53.050 -0.047 0.000 0.714 225 N CB -0.549 37.902 38.487 -0.060 0.000 0.959 225 N HN 0.335 nan 8.380 nan 0.000 0.544 226 D N -1.260 119.143 120.400 0.005 0.000 2.784 226 D HA 0.649 5.388 4.640 0.165 0.000 0.256 226 D C -0.290 176.007 176.300 -0.006 0.000 1.129 226 D CA -0.004 54.008 54.000 0.020 0.000 1.102 226 D CB 1.995 42.838 40.800 0.072 0.000 1.330 226 D HN 0.013 nan 8.370 nan 0.000 0.626 227 T N -0.482 114.065 114.554 -0.012 0.000 2.786 227 T HA 0.293 4.743 4.350 0.165 0.000 0.316 227 T C 0.520 175.194 174.700 -0.043 0.000 1.503 227 T CA -0.512 61.571 62.100 -0.027 0.000 1.019 227 T CB 0.712 69.572 68.868 -0.013 0.000 1.415 227 T HN 0.226 nan 8.240 nan 0.000 0.496 228 L N 1.877 123.073 121.223 -0.045 0.000 2.131 228 L HA 0.250 4.690 4.340 0.165 0.000 0.206 228 L C 0.801 177.653 176.870 -0.030 0.000 1.087 228 L CA 0.511 55.320 54.840 -0.051 0.000 0.767 228 L CB 0.162 42.190 42.059 -0.052 0.000 0.917 228 L HN 0.502 nan 8.230 nan 0.000 0.441 229 V N 1.317 121.219 119.914 -0.019 0.000 2.625 229 V HA 0.017 4.236 4.120 0.165 0.000 0.305 229 V C 1.414 177.507 176.094 -0.002 0.000 1.055 229 V CA 1.263 63.557 62.300 -0.010 0.000 1.209 229 V CB -0.239 31.580 31.823 -0.007 0.000 0.877 229 V HN 0.689 nan 8.190 nan 0.000 0.489 230 G N 3.452 112.253 108.800 0.002 0.000 2.205 230 G HA2 -0.228 3.832 3.960 0.165 0.000 0.261 230 G HA3 -0.228 3.832 3.960 0.165 0.000 0.261 230 G C 0.288 175.200 174.900 0.020 0.000 0.980 230 G CA 0.102 45.209 45.100 0.013 0.000 0.632 230 G HN 0.581 nan 8.290 nan 0.000 0.533 231 K N 1.751 122.158 120.400 0.012 0.000 2.295 231 K HA 0.479 4.898 4.320 0.165 0.000 0.270 231 K C 0.686 177.305 176.600 0.033 0.000 1.011 231 K CA 0.563 56.864 56.287 0.022 0.000 0.953 231 K CB 0.784 33.282 32.500 -0.004 0.000 0.956 231 K HN 0.500 nan 8.250 nan 0.000 0.477 232 T N -1.547 113.042 114.554 0.058 0.000 2.829 232 T HA 0.555 5.005 4.350 0.165 0.000 0.282 232 T C 0.020 174.769 174.700 0.081 0.000 0.990 232 T CA -0.897 61.249 62.100 0.077 0.000 1.028 232 T CB 1.158 70.090 68.868 0.106 0.000 0.951 232 T HN 0.142 nan 8.240 nan 0.000 0.460 233 V N 1.538 121.500 119.914 0.079 0.000 2.656 233 V HA 0.761 4.980 4.120 0.165 0.000 0.307 233 V C 0.023 176.181 176.094 0.106 0.000 1.051 233 V CA -1.241 61.107 62.300 0.081 0.000 0.893 233 V CB 1.754 33.603 31.823 0.043 0.000 0.999 233 V HN 1.245 nan 8.190 nan 0.000 0.426 234 A N 5.911 128.813 122.820 0.136 0.000 2.249 234 A HA 0.831 5.251 4.320 0.165 0.000 0.314 234 A C -0.611 177.087 177.584 0.189 0.000 1.290 234 A CA -0.341 51.786 52.037 0.150 0.000 0.893 234 A CB 0.229 19.334 19.000 0.176 0.000 1.165 234 A HN 0.790 nan 8.150 nan 0.000 0.530 235 L N 1.575 122.862 121.223 0.107 0.000 2.358 235 L HA 0.819 5.258 4.340 0.165 0.000 0.268 235 L C 0.515 177.427 176.870 0.070 0.000 1.032 235 L CA -0.731 54.183 54.840 0.124 0.000 0.805 235 L CB 1.900 44.006 42.059 0.078 0.000 1.253 235 L HN 0.718 nan 8.230 nan 0.000 0.452 236 A N 0.428 123.343 122.820 0.158 0.000 2.365 236 A HA 0.856 5.276 4.320 0.165 0.000 0.318 236 A C -0.016 177.630 177.584 0.103 0.000 1.091 236 A CA 0.070 52.179 52.037 0.121 0.000 0.763 236 A CB 1.434 20.633 19.000 0.332 0.000 1.248 236 A HN 0.981 nan 8.150 nan 0.000 0.442 237 G N -0.274 108.584 108.800 0.096 0.000 2.757 237 G HA2 0.236 4.296 3.960 0.165 0.000 0.638 237 G HA3 0.236 4.296 3.960 0.165 0.000 0.638 237 G C -0.315 174.675 174.900 0.149 0.000 1.344 237 G CA 0.370 45.493 45.100 0.039 0.000 0.855 237 G HN 2.259 nan 8.290 nan 0.000 0.537 238 F N -1.740 118.237 119.950 0.046 0.000 2.988 238 F HA 0.604 5.232 4.527 0.167 0.000 0.333 238 F C 0.902 176.731 175.800 0.049 0.000 1.243 238 F CA 0.268 58.295 58.000 0.045 0.000 1.041 238 F CB -0.421 38.593 39.000 0.024 0.000 1.354 238 F HN 1.038 nan 8.300 nan 0.000 0.505 239 G N 0.905 109.584 108.800 -0.203 0.000 2.510 239 G HA2 0.095 4.154 3.960 0.165 0.000 0.280 239 G HA3 0.095 4.154 3.960 0.165 0.000 0.280 239 G C 0.359 175.276 174.900 0.028 0.000 1.386 239 G CA -0.013 44.987 45.100 -0.167 0.000 1.047 239 G HN 0.221 nan 8.290 nan 0.000 0.527 240 N N -1.680 117.021 118.700 0.001 0.000 2.094 240 N HA -0.172 4.667 4.740 0.165 0.000 0.191 240 N C 2.245 177.877 175.510 0.202 0.000 1.023 240 N CA 1.717 54.827 53.050 0.101 0.000 0.857 240 N CB -0.131 38.361 38.487 0.010 0.000 1.013 240 N HN 0.159 nan 8.380 nan 0.000 0.426 241 V N 0.421 120.388 119.914 0.088 0.000 2.307 241 V HA -0.156 4.063 4.120 0.165 0.000 0.245 241 V C 2.344 178.484 176.094 0.076 0.000 1.045 241 V CA 1.823 64.160 62.300 0.061 0.000 1.024 241 V CB -1.156 30.672 31.823 0.009 0.000 0.651 241 V HN 0.476 nan 8.190 nan 0.000 0.449 242 A N -0.785 122.089 122.820 0.089 0.000 1.908 242 A HA -0.297 4.123 4.320 0.165 0.000 0.218 242 A C 1.965 179.632 177.584 0.138 0.000 1.181 242 A CA 2.125 54.220 52.037 0.097 0.000 0.627 242 A CB -0.920 18.141 19.000 0.102 0.000 0.818 242 A HN 0.768 nan 8.150 nan 0.000 0.445 243 W N 0.615 121.926 121.300 0.019 0.000 2.379 243 W HA -0.020 4.737 4.660 0.163 0.000 0.307 243 W C 2.183 178.732 176.519 0.051 0.000 1.200 243 W CA 2.005 59.373 57.345 0.038 0.000 1.297 243 W CB -0.639 28.842 29.460 0.034 0.000 1.140 243 W HN 0.226 nan 8.180 nan 0.000 0.507 244 G N 0.363 109.094 108.800 -0.115 0.000 2.418 244 G HA2 -0.240 3.819 3.960 0.165 0.000 0.217 244 G HA3 -0.240 3.819 3.960 0.165 0.000 0.217 244 G C 1.605 176.438 174.900 -0.112 0.000 1.158 244 G CA 1.635 46.556 45.100 -0.299 0.000 0.771 244 G HN 0.517 nan 8.290 nan 0.000 0.545 245 A N 1.317 124.097 122.820 -0.068 0.000 1.858 245 A HA 0.233 4.652 4.320 0.165 0.000 0.216 245 A C 2.862 180.382 177.584 -0.107 0.000 1.190 245 A CA 2.423 54.416 52.037 -0.073 0.000 0.617 245 A CB -0.973 18.004 19.000 -0.038 0.000 0.827 245 A HN 0.850 nan 8.150 nan 0.000 0.443 246 A N -0.315 122.446 122.820 -0.098 0.000 1.908 246 A HA -0.228 4.192 4.320 0.165 0.000 0.218 246 A C 2.139 179.637 177.584 -0.142 0.000 1.181 246 A CA 2.312 54.294 52.037 -0.092 0.000 0.627 246 A CB -0.485 18.488 19.000 -0.045 0.000 0.818 246 A HN 0.564 nan 8.150 nan 0.000 0.445 247 K N -0.546 119.710 120.400 -0.239 0.000 2.057 247 K HA -0.167 4.252 4.320 0.165 0.000 0.206 247 K C 2.116 178.578 176.600 -0.230 0.000 1.050 247 K CA 1.787 57.927 56.287 -0.244 0.000 0.935 247 K CB -0.100 32.160 32.500 -0.400 0.000 0.715 247 K HN 0.278 nan 8.250 nan 0.000 0.439 248 K N 0.695 120.924 120.400 -0.284 0.000 2.155 248 K HA -0.004 4.416 4.320 0.165 0.000 0.203 248 K C 1.789 178.230 176.600 -0.265 0.000 1.052 248 K CA 1.057 57.092 56.287 -0.420 0.000 0.948 248 K CB -0.127 31.979 32.500 -0.658 0.000 0.728 248 K HN 0.149 nan 8.250 nan 0.000 0.448 249 L N 0.008 121.118 121.223 -0.188 0.000 2.017 249 L HA -0.124 4.315 4.340 0.165 0.000 0.208 249 L C 2.437 179.248 176.870 -0.098 0.000 1.073 249 L CA 1.343 56.106 54.840 -0.127 0.000 0.745 249 L CB -0.704 41.302 42.059 -0.089 0.000 0.894 249 L HN 0.261 nan 8.230 nan 0.000 0.432 250 A N -0.007 122.757 122.820 -0.093 0.000 1.892 250 A HA -0.328 4.091 4.320 0.165 0.000 0.218 250 A C 2.238 179.782 177.584 -0.066 0.000 1.188 250 A CA 2.260 54.258 52.037 -0.066 0.000 0.631 250 A CB -0.720 18.244 19.000 -0.062 0.000 0.822 250 A HN 0.523 nan 8.150 nan 0.000 0.447 251 E N -0.470 119.674 120.200 -0.093 0.000 2.204 251 E HA -0.115 4.334 4.350 0.165 0.000 0.195 251 E C 1.419 177.981 176.600 -0.063 0.000 0.990 251 E CA 0.919 57.268 56.400 -0.085 0.000 0.821 251 E CB -0.153 29.466 29.700 -0.135 0.000 0.750 251 E HN 0.637 nan 8.360 nan 0.000 0.477 252 L N -1.017 120.165 121.223 -0.070 0.000 2.607 252 L HA 0.274 4.714 4.340 0.165 0.000 0.228 252 L C 1.336 178.188 176.870 -0.031 0.000 1.123 252 L CA 0.431 55.246 54.840 -0.042 0.000 0.890 252 L CB 0.528 42.562 42.059 -0.042 0.000 1.103 252 L HN 0.448 nan 8.230 nan 0.000 0.468 253 G N -0.086 108.694 108.800 -0.032 0.000 2.195 253 G HA2 -0.227 3.832 3.960 0.165 0.000 0.224 253 G HA3 -0.227 3.832 3.960 0.165 0.000 0.224 253 G C 0.339 175.227 174.900 -0.020 0.000 0.990 253 G CA 0.028 45.115 45.100 -0.022 0.000 0.639 253 G HN 0.462 nan 8.290 nan 0.000 0.514 254 A N -0.210 122.593 122.820 -0.030 0.000 2.247 254 A HA 0.973 5.392 4.320 0.165 0.000 0.313 254 A C 0.199 177.771 177.584 -0.020 0.000 1.109 254 A CA 0.479 52.502 52.037 -0.023 0.000 0.890 254 A CB 0.974 19.954 19.000 -0.034 0.000 1.239 254 A HN 1.561 nan 8.150 nan 0.000 0.506 255 K N -1.008 119.389 120.400 -0.005 0.000 2.561 255 K HA 0.666 5.086 4.320 0.165 0.000 0.254 255 K C -0.942 175.669 176.600 0.019 0.000 0.942 255 K CA -0.295 55.992 56.287 0.000 0.000 0.818 255 K CB 1.642 34.145 32.500 0.005 0.000 1.306 255 K HN 1.004 nan 8.250 nan 0.000 0.435 256 A N 2.173 125.001 122.820 0.012 0.000 2.363 256 A HA 0.469 4.888 4.320 0.165 0.000 0.270 256 A C 0.655 178.266 177.584 0.045 0.000 1.121 256 A CA -0.221 51.834 52.037 0.030 0.000 0.800 256 A CB 0.515 19.522 19.000 0.012 0.000 1.052 256 A HN 1.168 nan 8.150 nan 0.000 0.493 257 V N 0.028 120.000 119.914 0.096 0.000 3.432 257 V HA 0.373 4.592 4.120 0.165 0.000 0.298 257 V C 0.373 176.606 176.094 0.233 0.000 1.464 257 V CA 0.850 63.235 62.300 0.142 0.000 1.046 257 V CB -0.891 31.085 31.823 0.255 0.000 0.887 257 V HN 1.180 nan 8.190 nan 0.000 0.441 258 T N -1.245 113.408 114.554 0.164 0.000 2.843 258 T HA 0.810 5.259 4.350 0.165 0.000 0.302 258 T C -1.227 173.514 174.700 0.067 0.000 1.232 258 T CA -0.649 61.559 62.100 0.181 0.000 1.009 258 T CB 2.624 71.588 68.868 0.161 0.000 1.254 258 T HN 0.232 nan 8.240 nan 0.000 0.504 259 L N 1.111 122.387 121.223 0.089 0.000 2.540 259 L HA 0.801 5.240 4.340 0.165 0.000 0.256 259 L C -0.869 176.098 176.870 0.161 0.000 1.001 259 L CA -1.078 53.809 54.840 0.079 0.000 0.843 259 L CB 2.641 44.704 42.059 0.006 0.000 1.436 259 L HN 1.105 nan 8.230 nan 0.000 0.410 260 S N -0.297 115.519 115.700 0.193 0.000 2.572 260 S HA 0.867 5.436 4.470 0.165 0.000 0.274 260 S C -0.670 174.143 174.600 0.354 0.000 1.150 260 S CA -0.338 57.999 58.200 0.229 0.000 0.944 260 S CB 2.020 65.249 63.200 0.049 0.000 1.071 260 S HN 0.881 nan 8.310 nan 0.000 0.479 261 G N 1.245 110.283 108.800 0.397 0.000 3.016 261 G HA2 0.694 4.754 3.960 0.165 0.000 0.270 261 G HA3 0.694 4.754 3.960 0.165 0.000 0.270 261 G C -2.310 172.774 174.900 0.307 0.000 1.352 261 G CA -2.009 43.389 45.100 0.496 0.000 1.060 261 G HN 0.496 nan 8.290 nan 0.000 0.538 262 P HA -0.003 nan 4.420 nan 0.000 0.218 262 P C 1.184 178.601 177.300 0.195 0.000 1.149 262 P CA 1.280 64.492 63.100 0.188 0.000 0.817 262 P CB 0.134 31.925 31.700 0.151 0.000 0.785 263 D N -1.433 119.118 120.400 0.251 0.000 2.264 263 D HA -0.012 4.728 4.640 0.165 0.000 0.208 263 D C 1.374 177.890 176.300 0.359 0.000 0.966 263 D CA 1.506 55.708 54.000 0.337 0.000 0.864 263 D CB -0.359 40.677 40.800 0.393 0.000 0.933 263 D HN 0.255 nan 8.370 nan 0.000 0.499 264 G N -0.154 108.818 108.800 0.286 0.000 2.249 264 G HA2 0.222 4.282 3.960 0.165 0.000 0.089 264 G HA3 0.222 4.282 3.960 0.165 0.000 0.089 264 G C -1.489 173.574 174.900 0.271 0.000 1.206 264 G CA -0.219 44.965 45.100 0.140 0.000 1.190 264 G HN 0.501 nan 8.290 nan 0.000 0.454 265 Y N -0.498 119.770 120.300 -0.053 0.000 2.641 265 Y HA 0.729 5.393 4.550 0.191 0.000 0.333 265 Y C -0.830 175.231 175.900 0.268 0.000 1.174 265 Y CA -1.246 56.917 58.100 0.104 0.000 1.057 265 Y CB 0.411 38.846 38.460 -0.043 0.000 1.322 265 Y HN 1.295 nan 8.280 nan 0.000 0.457 266 I N 0.510 121.244 120.570 0.273 0.000 2.676 266 I HA 0.681 4.950 4.170 0.165 0.000 0.309 266 I C -1.489 174.832 176.117 0.339 0.000 0.990 266 I CA -1.200 60.249 61.300 0.248 0.000 1.168 266 I CB 1.746 39.925 38.000 0.298 0.000 1.343 266 I HN 0.674 nan 8.210 nan 0.000 0.482 267 Y N 3.357 123.791 120.300 0.223 0.000 2.349 267 Y HA 0.489 5.091 4.550 0.086 0.000 0.324 267 Y C -1.476 174.554 175.900 0.216 0.000 1.005 267 Y CA -1.194 57.051 58.100 0.242 0.000 1.240 267 Y CB 0.983 39.606 38.460 0.272 0.000 1.117 267 Y HN 0.744 nan 8.280 nan 0.000 0.463 268 D N 8.834 129.069 120.400 -0.276 0.000 2.472 268 D HA 0.343 5.082 4.640 0.165 0.000 0.234 268 D C -2.156 173.864 176.300 -0.467 0.000 1.088 268 D CA -2.386 51.453 54.000 -0.270 0.000 0.882 268 D CB 2.053 42.885 40.800 0.053 0.000 1.037 268 D HN 0.305 nan 8.370 nan 0.000 0.520 269 P HA -0.030 nan 4.420 nan 0.000 0.229 269 P C 0.477 177.699 177.300 -0.129 0.000 1.160 269 P CA 0.726 63.598 63.100 -0.381 0.000 0.777 269 P CB 0.460 32.001 31.700 -0.265 0.000 0.814 270 E N -0.521 119.613 120.200 -0.109 0.000 2.371 270 E HA 0.302 4.751 4.350 0.165 0.000 0.194 270 E C 0.871 177.449 176.600 -0.036 0.000 1.012 270 E CA 0.320 56.689 56.400 -0.051 0.000 0.860 270 E CB -0.284 29.390 29.700 -0.042 0.000 0.811 270 E HN 0.129 nan 8.360 nan 0.000 0.502 271 G N 1.298 110.073 108.800 -0.041 0.000 2.719 271 G HA2 -0.186 3.873 3.960 0.165 0.000 0.686 271 G HA3 -0.186 3.873 3.960 0.165 0.000 0.686 271 G C -0.560 174.334 174.900 -0.011 0.000 1.201 271 G CA -0.894 44.197 45.100 -0.016 0.000 0.768 271 G HN 0.098 nan 8.290 nan 0.000 0.629 272 I N 2.376 122.945 120.570 -0.001 0.000 2.204 272 I HA 0.318 4.587 4.170 0.165 0.000 0.291 272 I C 1.697 177.811 176.117 -0.003 0.000 1.153 272 I CA 0.837 62.144 61.300 0.012 0.000 1.546 272 I CB 0.321 38.319 38.000 -0.002 0.000 1.490 272 I HN 0.757 nan 8.210 nan 0.000 0.697 273 T N -2.183 112.360 114.554 -0.018 0.000 3.043 273 T HA 0.148 4.598 4.350 0.165 0.000 0.272 273 T C 0.703 175.393 174.700 -0.016 0.000 0.990 273 T CA 0.008 62.096 62.100 -0.020 0.000 0.897 273 T CB -0.166 68.689 68.868 -0.022 0.000 1.111 273 T HN 0.417 nan 8.240 nan 0.000 0.529 274 T N -0.875 113.666 114.554 -0.022 0.000 2.918 274 T HA 0.469 4.918 4.350 0.165 0.000 0.283 274 T C 0.980 175.699 174.700 0.033 0.000 1.001 274 T CA -0.599 61.497 62.100 -0.007 0.000 1.041 274 T CB 2.033 70.880 68.868 -0.035 0.000 1.028 274 T HN 0.134 nan 8.240 nan 0.000 0.511 275 E N 0.441 120.673 120.200 0.053 0.000 2.049 275 E HA -0.220 4.229 4.350 0.165 0.000 0.198 275 E C 1.977 178.660 176.600 0.138 0.000 1.007 275 E CA 1.641 58.097 56.400 0.093 0.000 0.809 275 E CB -0.047 29.705 29.700 0.087 0.000 0.749 275 E HN 0.878 nan 8.360 nan 0.000 0.450 276 E N 0.370 120.648 120.200 0.130 0.000 2.058 276 E HA -0.251 4.198 4.350 0.165 0.000 0.194 276 E C 2.033 178.804 176.600 0.285 0.000 0.997 276 E CA 1.352 57.872 56.400 0.200 0.000 0.801 276 E CB 0.097 29.901 29.700 0.172 0.000 0.746 276 E HN 0.077 nan 8.360 nan 0.000 0.450 277 K N 0.497 120.940 120.400 0.072 0.000 2.002 277 K HA -0.141 4.278 4.320 0.165 0.000 0.209 277 K C 2.237 178.987 176.600 0.249 0.000 1.048 277 K CA 1.234 57.470 56.287 -0.085 0.000 0.930 277 K CB -0.272 32.047 32.500 -0.302 0.000 0.714 277 K HN 0.211 nan 8.250 nan 0.000 0.438 278 I N 2.091 122.785 120.570 0.206 0.000 2.286 278 I HA -0.256 4.013 4.170 0.165 0.000 0.248 278 I C 0.982 177.368 176.117 0.449 0.000 1.115 278 I CA 1.823 63.296 61.300 0.289 0.000 1.392 278 I CB -0.775 37.324 38.000 0.166 0.000 1.065 278 I HN 0.220 nan 8.210 nan 0.000 0.418 279 N N 0.313 119.244 118.700 0.386 0.000 2.300 279 N HA -0.217 4.622 4.740 0.165 0.000 0.179 279 N C 1.908 177.602 175.510 0.306 0.000 1.016 279 N CA 0.894 54.149 53.050 0.341 0.000 0.876 279 N CB -0.796 37.846 38.487 0.259 0.000 0.979 279 N HN 0.416 nan 8.380 nan 0.000 0.432 280 Y N 1.797 122.262 120.300 0.276 0.000 2.365 280 Y HA -0.052 4.595 4.550 0.162 0.000 0.287 280 Y C 2.347 178.400 175.900 0.255 0.000 1.162 280 Y CA 0.815 59.084 58.100 0.281 0.000 1.260 280 Y CB -0.275 38.478 38.460 0.489 0.000 0.976 280 Y HN -0.048 nan 8.280 nan 0.000 0.548 281 M N -1.182 118.514 119.600 0.160 0.000 2.229 281 M HA -0.188 4.391 4.480 0.165 0.000 0.264 281 M C 1.907 178.202 176.300 -0.008 0.000 1.063 281 M CA 1.446 56.816 55.300 0.118 0.000 1.114 281 M CB -0.135 32.672 32.600 0.346 0.000 1.387 281 M HN 0.293 nan 8.290 nan 0.000 0.420 282 L N -0.862 120.312 121.223 -0.082 0.000 2.109 282 L HA -0.171 4.269 4.340 0.165 0.000 0.207 282 L C 2.416 179.208 176.870 -0.129 0.000 1.086 282 L CA 0.844 55.557 54.840 -0.211 0.000 0.760 282 L CB -0.805 41.097 42.059 -0.262 0.000 0.910 282 L HN 0.264 nan 8.230 nan 0.000 0.437 283 E N 0.584 120.719 120.200 -0.109 0.000 2.035 283 E HA -0.279 4.170 4.350 0.165 0.000 0.204 283 E C 2.194 178.695 176.600 -0.164 0.000 1.025 283 E CA 2.201 58.530 56.400 -0.118 0.000 0.835 283 E CB -0.338 29.231 29.700 -0.219 0.000 0.764 283 E HN 0.560 nan 8.360 nan 0.000 0.457 284 M N 0.014 119.434 119.600 -0.301 0.000 2.117 284 M HA -0.099 4.480 4.480 0.165 0.000 0.262 284 M C 2.297 178.619 176.300 0.037 0.000 1.065 284 M CA 1.234 56.404 55.300 -0.218 0.000 1.114 284 M CB -0.490 31.845 32.600 -0.442 0.000 1.361 284 M HN -0.125 nan 8.290 nan 0.000 0.408 285 R N 1.206 121.783 120.500 0.128 0.000 2.096 285 R HA -0.086 4.353 4.340 0.165 0.000 0.240 285 R C 2.423 178.751 176.300 0.047 0.000 1.139 285 R CA 2.103 58.292 56.100 0.149 0.000 0.952 285 R CB -1.212 29.096 30.300 0.014 0.000 0.854 285 R HN 0.540 nan 8.270 nan 0.000 0.436 286 A N 0.530 123.342 122.820 -0.012 0.000 1.849 286 A HA -0.258 4.161 4.320 0.165 0.000 0.217 286 A C 2.293 179.871 177.584 -0.010 0.000 1.202 286 A CA 2.963 54.983 52.037 -0.027 0.000 0.629 286 A CB -1.203 17.771 19.000 -0.043 0.000 0.834 286 A HN 0.558 nan 8.150 nan 0.000 0.447 287 S N -1.213 114.480 115.700 -0.012 0.000 2.393 287 S HA -0.021 4.549 4.470 0.165 0.000 0.234 287 S C 1.917 176.521 174.600 0.006 0.000 1.064 287 S CA 2.818 61.013 58.200 -0.008 0.000 1.088 287 S CB -0.989 62.196 63.200 -0.025 0.000 0.939 287 S HN 2.330 nan 8.310 nan 0.000 0.448 288 G N 0.920 109.736 108.800 0.027 0.000 2.234 288 G HA2 -0.278 3.781 3.960 0.165 0.000 0.235 288 G HA3 -0.278 3.781 3.960 0.165 0.000 0.235 288 G C 0.824 175.754 174.900 0.050 0.000 0.997 288 G CA 0.329 45.451 45.100 0.037 0.000 0.623 288 G HN 0.587 nan 8.290 nan 0.000 0.514 289 R N 0.660 121.179 120.500 0.031 0.000 2.417 289 R HA -0.050 4.389 4.340 0.165 0.000 0.220 289 R C 1.362 177.694 176.300 0.054 0.000 1.128 289 R CA 0.647 56.758 56.100 0.018 0.000 1.048 289 R CB -0.439 29.844 30.300 -0.028 0.000 0.835 289 R HN 0.399 nan 8.270 nan 0.000 0.483 290 N N 0.751 119.540 118.700 0.148 0.000 2.639 290 N HA -0.207 4.632 4.740 0.165 0.000 0.247 290 N C -0.899 174.718 175.510 0.178 0.000 1.113 290 N CA 1.372 54.577 53.050 0.259 0.000 0.740 290 N CB -0.480 38.106 38.487 0.166 0.000 1.032 290 N HN 0.298 nan 8.380 nan 0.000 0.547 291 K N 0.226 120.621 120.400 -0.009 0.000 2.354 291 K HA 0.232 4.651 4.320 0.165 0.000 0.257 291 K C 0.828 177.250 176.600 -0.296 0.000 1.062 291 K CA -0.311 55.907 56.287 -0.114 0.000 0.971 291 K CB 1.133 33.554 32.500 -0.131 0.000 1.305 291 K HN -0.091 nan 8.250 nan 0.000 0.449 292 V N 3.342 123.147 119.914 -0.183 0.000 2.828 292 V HA -0.247 3.972 4.120 0.165 0.000 0.260 292 V C 2.350 178.386 176.094 -0.097 0.000 1.101 292 V CA 1.964 64.156 62.300 -0.179 0.000 1.123 292 V CB -0.309 31.625 31.823 0.186 0.000 0.704 292 V HN 0.740 nan 8.190 nan 0.000 0.493 293 Q N -0.934 118.688 119.800 -0.296 0.000 2.297 293 Q HA -0.228 4.212 4.340 0.165 0.000 0.204 293 Q C 1.606 177.463 176.000 -0.238 0.000 0.962 293 Q CA 1.758 57.231 55.803 -0.550 0.000 0.879 293 Q CB -0.282 27.436 28.738 -1.699 0.000 0.947 293 Q HN 0.595 nan 8.270 nan 0.000 0.462 294 D N 0.193 120.497 120.400 -0.159 0.000 2.203 294 D HA -0.196 4.543 4.640 0.165 0.000 0.199 294 D C 1.409 177.810 176.300 0.169 0.000 0.997 294 D CA 1.250 55.235 54.000 -0.025 0.000 0.863 294 D CB -0.308 40.471 40.800 -0.034 0.000 0.928 294 D HN 0.440 nan 8.370 nan 0.000 0.458 295 Y N 0.867 121.246 120.300 0.132 0.000 2.133 295 Y HA -0.166 4.475 4.550 0.152 0.000 0.287 295 Y C 2.284 178.318 175.900 0.224 0.000 1.134 295 Y CA 1.837 60.151 58.100 0.358 0.000 1.133 295 Y CB -0.455 38.181 38.460 0.295 0.000 0.987 295 Y HN -0.033 nan 8.280 nan 0.000 0.502 296 A N 0.182 123.177 122.820 0.292 0.000 1.917 296 A HA -0.231 4.188 4.320 0.165 0.000 0.219 296 A C 1.897 179.468 177.584 -0.021 0.000 1.182 296 A CA 2.149 54.279 52.037 0.155 0.000 0.633 296 A CB -0.909 18.184 19.000 0.156 0.000 0.819 296 A HN 0.565 nan 8.150 nan 0.000 0.448 297 D N -0.530 119.815 120.400 -0.092 0.000 2.081 297 D HA -0.147 4.592 4.640 0.165 0.000 0.194 297 D C 1.902 178.051 176.300 -0.251 0.000 0.986 297 D CA 1.717 55.624 54.000 -0.154 0.000 0.837 297 D CB -0.452 40.255 40.800 -0.156 0.000 0.985 297 D HN 0.438 nan 8.370 nan 0.000 0.448 298 K N -0.350 119.811 120.400 -0.399 0.000 2.077 298 K HA -0.173 4.246 4.320 0.165 0.000 0.213 298 K C 1.784 177.861 176.600 -0.873 0.000 1.051 298 K CA 1.434 57.232 56.287 -0.816 0.000 0.929 298 K CB -0.281 31.320 32.500 -1.499 0.000 0.715 298 K HN 0.080 nan 8.250 nan 0.000 0.451 299 F N -1.030 118.680 119.950 -0.399 0.000 2.749 299 F HA 0.304 4.925 4.527 0.157 0.000 0.300 299 F C 1.218 176.888 175.800 -0.216 0.000 1.103 299 F CA 0.334 58.112 58.000 -0.370 0.000 1.342 299 F CB 0.667 39.300 39.000 -0.613 0.000 1.098 299 F HN 0.234 nan 8.300 nan 0.000 0.586 300 G N 1.550 110.328 108.800 -0.036 0.000 2.212 300 G HA2 -0.112 3.947 3.960 0.165 0.000 0.255 300 G HA3 -0.112 3.947 3.960 0.165 0.000 0.255 300 G C -0.139 174.771 174.900 0.017 0.000 1.062 300 G CA 0.138 45.227 45.100 -0.020 0.000 0.815 300 G HN 0.541 nan 8.290 nan 0.000 0.497 301 V N -4.109 115.838 119.914 0.055 0.000 3.019 301 V HA 0.854 5.073 4.120 0.165 0.000 0.317 301 V C 0.479 176.617 176.094 0.072 0.000 1.094 301 V CA -1.592 60.759 62.300 0.086 0.000 1.000 301 V CB 1.932 33.855 31.823 0.168 0.000 1.060 301 V HN 0.191 nan 8.190 nan 0.000 0.443 302 Q N 1.803 121.628 119.800 0.041 0.000 2.262 302 Q HA 0.239 4.678 4.340 0.165 0.000 0.298 302 Q C -0.974 174.905 176.000 -0.201 0.000 1.083 302 Q CA 0.637 56.358 55.803 -0.136 0.000 0.962 302 Q CB 0.048 28.797 28.738 0.018 0.000 1.104 302 Q HN 0.767 nan 8.270 nan 0.000 0.376 303 F N 4.007 123.628 119.950 -0.548 0.000 2.469 303 F HA 0.469 5.091 4.527 0.159 0.000 0.332 303 F C -1.189 174.174 175.800 -0.728 0.000 1.103 303 F CA -1.259 56.488 58.000 -0.421 0.000 0.979 303 F CB 0.833 39.725 39.000 -0.179 0.000 1.137 303 F HN 0.344 nan 8.300 nan 0.000 0.463 304 F N 6.770 125.942 119.950 -1.297 0.000 2.564 304 F HA 0.365 4.941 4.527 0.081 0.000 0.361 304 F C -2.348 172.883 175.800 -0.949 0.000 1.161 304 F CA -2.492 54.933 58.000 -0.959 0.000 1.198 304 F CB 0.399 38.934 39.000 -0.774 0.000 1.424 304 F HN 0.256 nan 8.300 nan 0.000 0.517 305 P HA 0.065 nan 4.420 nan 0.000 0.264 305 P C 0.930 178.190 177.300 -0.066 0.000 1.183 305 P CA 0.843 63.738 63.100 -0.341 0.000 0.763 305 P CB 0.924 32.616 31.700 -0.014 0.000 0.807 306 G N 1.309 110.128 108.800 0.032 0.000 2.203 306 G HA2 -0.241 3.818 3.960 0.165 0.000 0.263 306 G HA3 -0.241 3.818 3.960 0.165 0.000 0.263 306 G C -0.086 174.847 174.900 0.055 0.000 1.012 306 G CA 0.061 45.195 45.100 0.057 0.000 0.749 306 G HN 0.642 nan 8.290 nan 0.000 0.512 307 E N -0.633 119.612 120.200 0.074 0.000 2.299 307 E HA 0.531 4.981 4.350 0.165 0.000 0.265 307 E C -0.282 176.358 176.600 0.066 0.000 0.911 307 E CA -0.904 55.565 56.400 0.114 0.000 0.789 307 E CB 1.655 31.506 29.700 0.251 0.000 1.246 307 E HN 0.219 nan 8.360 nan 0.000 0.427 308 K N 1.876 122.172 120.400 -0.173 0.000 2.292 308 K HA 0.276 4.695 4.320 0.165 0.000 0.257 308 K C -2.018 173.895 176.600 -1.145 0.000 0.940 308 K CA -1.895 54.066 56.287 -0.542 0.000 0.811 308 K CB 1.921 34.235 32.500 -0.310 0.000 1.120 308 K HN 0.149 nan 8.250 nan 0.000 0.428 309 P HA -0.114 nan 4.420 nan 0.000 0.236 309 P C -0.027 176.638 177.300 -1.058 0.000 1.172 309 P CA 0.608 62.581 63.100 -1.878 0.000 0.759 309 P CB -0.108 30.739 31.700 -1.420 0.000 0.843 310 W N -0.118 120.969 121.300 -0.354 0.000 2.721 310 W HA 0.101 4.868 4.660 0.178 0.000 0.245 310 W C 2.177 178.600 176.519 -0.160 0.000 1.276 310 W CA 0.309 57.544 57.345 -0.183 0.000 1.342 310 W CB -1.185 28.224 29.460 -0.084 0.000 1.135 310 W HN 0.021 nan 8.180 nan 0.000 0.654 311 G N -0.473 108.254 108.800 -0.121 0.000 2.603 311 G HA2 -0.072 3.987 3.960 0.165 0.000 0.214 311 G HA3 -0.072 3.987 3.960 0.165 0.000 0.214 311 G C 0.864 175.688 174.900 -0.127 0.000 1.140 311 G CA -0.127 44.913 45.100 -0.099 0.000 0.800 311 G HN -0.080 nan 8.290 nan 0.000 0.533 312 Q N 0.581 120.259 119.800 -0.202 0.000 2.330 312 Q HA 0.163 4.602 4.340 0.165 0.000 0.279 312 Q C 0.052 175.991 176.000 -0.102 0.000 1.024 312 Q CA 0.163 55.834 55.803 -0.221 0.000 0.900 312 Q CB 1.127 29.690 28.738 -0.292 0.000 1.221 312 Q HN 0.376 nan 8.270 nan 0.000 0.396 313 K N 2.549 122.886 120.400 -0.105 0.000 2.284 313 K HA 0.355 4.774 4.320 0.165 0.000 0.287 313 K C -0.390 176.219 176.600 0.015 0.000 1.081 313 K CA -0.359 55.913 56.287 -0.024 0.000 0.910 313 K CB 0.135 32.629 32.500 -0.009 0.000 1.088 313 K HN 0.442 nan 8.250 nan 0.000 0.478 314 V N 0.145 120.093 119.914 0.058 0.000 3.119 314 V HA 0.438 4.657 4.120 0.165 0.000 0.311 314 V C -0.003 176.158 176.094 0.111 0.000 1.259 314 V CA -0.521 61.836 62.300 0.093 0.000 1.067 314 V CB 1.876 33.767 31.823 0.113 0.000 1.123 314 V HN 0.684 nan 8.190 nan 0.000 0.463 315 D N -0.185 120.291 120.400 0.127 0.000 2.324 315 D HA 0.350 5.090 4.640 0.165 0.000 0.212 315 D C 0.220 176.656 176.300 0.226 0.000 0.984 315 D CA 1.271 55.370 54.000 0.166 0.000 0.885 315 D CB 0.876 41.764 40.800 0.146 0.000 0.996 315 D HN 0.528 nan 8.370 nan 0.000 0.505 316 I N 1.768 122.437 120.570 0.166 0.000 2.569 316 I HA 0.203 4.472 4.170 0.165 0.000 0.290 316 I C -0.681 175.516 176.117 0.134 0.000 1.088 316 I CA -0.693 60.701 61.300 0.157 0.000 1.047 316 I CB 2.973 41.016 38.000 0.072 0.000 1.237 316 I HN -0.285 nan 8.210 nan 0.000 0.421 317 I N 6.503 127.144 120.570 0.118 0.000 2.321 317 I HA 0.424 4.693 4.170 0.165 0.000 0.291 317 I C -0.304 175.747 176.117 -0.110 0.000 0.998 317 I CA -0.266 61.079 61.300 0.076 0.000 1.227 317 I CB 1.207 39.252 38.000 0.074 0.000 1.368 317 I HN 0.637 nan 8.210 nan 0.000 0.466 318 M N 8.365 127.951 119.600 -0.024 0.000 1.962 318 M HA 0.255 4.835 4.480 0.165 0.000 0.227 318 M C -2.680 173.638 176.300 0.031 0.000 0.890 318 M CA -1.343 53.911 55.300 -0.077 0.000 0.843 318 M CB 2.232 34.819 32.600 -0.021 0.000 1.894 318 M HN 0.175 nan 8.290 nan 0.000 0.359 319 P HA 0.179 nan 4.420 nan 0.000 0.276 319 P C -0.134 177.180 177.300 0.022 0.000 1.264 319 P CA -0.175 62.973 63.100 0.080 0.000 0.769 319 P CB 0.673 32.312 31.700 -0.100 0.000 0.840 320 C N 3.077 122.422 119.300 0.075 0.000 2.994 320 C HA 0.522 5.081 4.460 0.165 0.000 0.284 320 C C 1.600 176.601 174.990 0.019 0.000 1.404 320 C CA 0.489 59.523 59.018 0.027 0.000 1.775 320 C CB -1.037 26.723 27.740 0.035 0.000 2.458 320 C HN 0.592 nan 8.230 nan 0.000 0.593 321 A N 1.107 123.953 122.820 0.043 0.000 2.523 321 A HA 0.589 5.008 4.320 0.165 0.000 0.212 321 A C 0.889 178.481 177.584 0.015 0.000 2.213 321 A CA 0.747 52.794 52.037 0.016 0.000 1.683 321 A CB -0.943 18.078 19.000 0.036 0.000 1.169 321 A HN 0.392 nan 8.150 nan 0.000 0.397 322 T N -1.013 113.567 114.554 0.042 0.000 2.849 322 T HA 0.434 4.883 4.350 0.165 0.000 0.284 322 T C 0.105 174.828 174.700 0.039 0.000 1.004 322 T CA -0.354 61.769 62.100 0.037 0.000 1.021 322 T CB 0.704 69.602 68.868 0.051 0.000 1.013 322 T HN 0.515 nan 8.240 nan 0.000 0.527 323 Q N 0.765 120.581 119.800 0.027 0.000 2.354 323 Q HA 0.095 4.534 4.340 0.165 0.000 0.244 323 Q C 0.074 176.091 176.000 0.029 0.000 0.969 323 Q CA -0.275 55.540 55.803 0.021 0.000 0.885 323 Q CB 0.269 29.016 28.738 0.015 0.000 1.241 323 Q HN 0.847 nan 8.270 nan 0.000 0.461 324 N N 2.519 121.231 118.700 0.020 0.000 2.707 324 N HA -0.260 4.580 4.740 0.165 0.000 0.253 324 N C -0.213 175.324 175.510 0.045 0.000 0.998 324 N CA 1.225 54.287 53.050 0.020 0.000 0.751 324 N CB -0.730 37.765 38.487 0.013 0.000 0.920 324 N HN 0.679 nan 8.380 nan 0.000 0.539 325 D N -0.502 119.937 120.400 0.065 0.000 2.240 325 D HA 0.000 4.739 4.640 0.165 0.000 0.206 325 D C 0.250 176.623 176.300 0.121 0.000 0.963 325 D CA 0.660 54.748 54.000 0.146 0.000 0.863 325 D CB 0.448 41.382 40.800 0.224 0.000 0.973 325 D HN 0.137 nan 8.370 nan 0.000 0.501 326 V N 2.647 122.541 119.914 -0.032 0.000 2.318 326 V HA 0.297 4.517 4.120 0.165 0.000 0.271 326 V C -0.280 175.769 176.094 -0.074 0.000 1.030 326 V CA -0.602 61.610 62.300 -0.146 0.000 0.844 326 V CB 0.816 32.445 31.823 -0.324 0.000 1.015 326 V HN 0.266 nan 8.190 nan 0.000 0.460 327 D N 3.650 124.028 120.400 -0.038 0.000 2.487 327 D HA 0.219 4.958 4.640 0.165 0.000 0.262 327 D C 1.335 177.590 176.300 -0.075 0.000 1.130 327 D CA -0.803 53.172 54.000 -0.042 0.000 1.038 327 D CB 0.841 41.630 40.800 -0.017 0.000 1.142 327 D HN 0.209 nan 8.370 nan 0.000 0.575 328 L N -0.297 120.868 121.223 -0.096 0.000 2.021 328 L HA -0.187 4.253 4.340 0.165 0.000 0.215 328 L C 1.926 178.688 176.870 -0.180 0.000 1.074 328 L CA 2.331 57.070 54.840 -0.168 0.000 0.760 328 L CB -0.601 41.350 42.059 -0.181 0.000 0.889 328 L HN 0.721 nan 8.230 nan 0.000 0.433 329 E N -0.642 119.490 120.200 -0.112 0.000 2.285 329 E HA -0.218 4.232 4.350 0.165 0.000 0.194 329 E C 1.843 178.424 176.600 -0.033 0.000 0.997 329 E CA 0.784 57.133 56.400 -0.086 0.000 0.845 329 E CB -0.078 29.572 29.700 -0.084 0.000 0.782 329 E HN 0.498 nan 8.360 nan 0.000 0.491 330 Q N 0.627 120.425 119.800 -0.003 0.000 2.083 330 Q HA 0.079 4.518 4.340 0.165 0.000 0.198 330 Q C 2.148 178.162 176.000 0.024 0.000 0.969 330 Q CA 1.709 57.550 55.803 0.064 0.000 0.838 330 Q CB -0.683 28.137 28.738 0.137 0.000 0.900 330 Q HN 0.407 nan 8.270 nan 0.000 0.436 331 A N 1.236 124.031 122.820 -0.042 0.000 1.933 331 A HA -0.189 4.230 4.320 0.165 0.000 0.218 331 A C 2.058 179.695 177.584 0.089 0.000 1.175 331 A CA 1.402 53.426 52.037 -0.022 0.000 0.628 331 A CB -0.312 18.695 19.000 0.012 0.000 0.814 331 A HN 0.213 nan 8.150 nan 0.000 0.444 332 K N -0.017 120.402 120.400 0.033 0.000 2.063 332 K HA -0.180 4.239 4.320 0.165 0.000 0.208 332 K C 2.032 178.674 176.600 0.071 0.000 1.048 332 K CA 1.793 58.114 56.287 0.057 0.000 0.928 332 K CB -0.234 32.212 32.500 -0.089 0.000 0.713 332 K HN 0.518 nan 8.250 nan 0.000 0.442 333 K N 0.718 121.145 120.400 0.046 0.000 2.026 333 K HA -0.106 4.313 4.320 0.165 0.000 0.208 333 K C 2.192 178.829 176.600 0.060 0.000 1.048 333 K CA 1.325 57.640 56.287 0.047 0.000 0.929 333 K CB -0.260 32.270 32.500 0.051 0.000 0.713 333 K HN 0.060 nan 8.250 nan 0.000 0.439 334 I N 1.077 121.693 120.570 0.076 0.000 2.194 334 I HA -0.293 3.977 4.170 0.165 0.000 0.246 334 I C 2.080 178.225 176.117 0.047 0.000 1.093 334 I CA 1.214 62.558 61.300 0.073 0.000 1.355 334 I CB -0.277 37.758 38.000 0.058 0.000 1.046 334 I HN -0.036 nan 8.210 nan 0.000 0.413 335 V N 0.410 120.356 119.914 0.053 0.000 2.667 335 V HA -0.129 4.090 4.120 0.165 0.000 0.252 335 V C 2.610 178.723 176.094 0.032 0.000 1.065 335 V CA 1.427 63.745 62.300 0.029 0.000 1.083 335 V CB -1.261 30.578 31.823 0.028 0.000 0.692 335 V HN 0.449 nan 8.190 nan 0.000 0.468 336 A N 0.870 123.718 122.820 0.046 0.000 1.972 336 A HA -0.166 4.253 4.320 0.165 0.000 0.219 336 A C 1.948 179.545 177.584 0.020 0.000 1.169 336 A CA 1.825 53.881 52.037 0.032 0.000 0.635 336 A CB -0.548 18.470 19.000 0.030 0.000 0.810 336 A HN 0.574 nan 8.150 nan 0.000 0.446 337 N N 0.048 118.762 118.700 0.023 0.000 2.398 337 N HA -0.013 4.826 4.740 0.165 0.000 0.188 337 N C -0.095 175.425 175.510 0.017 0.000 1.122 337 N CA 0.434 53.496 53.050 0.020 0.000 0.866 337 N CB -0.402 38.100 38.487 0.025 0.000 0.970 337 N HN 0.557 nan 8.380 nan 0.000 0.462 338 N N -0.321 118.385 118.700 0.009 0.000 2.782 338 N HA -0.155 4.684 4.740 0.165 0.000 0.251 338 N C -0.807 174.699 175.510 -0.007 0.000 1.101 338 N CA 0.095 53.141 53.050 -0.006 0.000 0.764 338 N CB -1.300 37.184 38.487 -0.005 0.000 1.122 338 N HN -0.045 nan 8.380 nan 0.000 0.561 339 V N 1.186 121.109 119.914 0.015 0.000 2.788 339 V HA -0.094 4.125 4.120 0.165 0.000 0.307 339 V C 1.591 177.672 176.094 -0.021 0.000 1.069 339 V CA 1.070 63.390 62.300 0.034 0.000 1.173 339 V CB 1.475 33.351 31.823 0.087 0.000 0.925 339 V HN 0.309 nan 8.190 nan 0.000 0.492 340 K N 3.109 123.459 120.400 -0.082 0.000 2.334 340 K HA 0.099 4.518 4.320 0.165 0.000 0.195 340 K C -0.277 176.086 176.600 -0.394 0.000 1.045 340 K CA 0.344 56.451 56.287 -0.301 0.000 1.004 340 K CB 0.275 32.464 32.500 -0.518 0.000 0.837 340 K HN 0.616 nan 8.250 nan 0.000 0.510 341 Y N 0.352 120.708 120.300 0.094 0.000 2.328 341 Y HA 0.274 4.922 4.550 0.164 0.000 0.333 341 Y C -1.345 174.622 175.900 0.112 0.000 0.958 341 Y CA -1.156 57.006 58.100 0.103 0.000 1.167 341 Y CB 1.065 39.573 38.460 0.079 0.000 1.151 341 Y HN -0.059 nan 8.280 nan 0.000 0.470 342 Y N 5.113 125.491 120.300 0.131 0.000 2.464 342 Y HA 0.555 5.203 4.550 0.163 0.000 0.326 342 Y C -1.235 174.681 175.900 0.027 0.000 0.969 342 Y CA -1.248 56.867 58.100 0.026 0.000 1.270 342 Y CB 0.514 38.947 38.460 -0.044 0.000 1.103 342 Y HN 0.423 nan 8.280 nan 0.000 0.491 343 I N 6.211 126.518 120.570 -0.438 0.000 2.359 343 I HA 0.234 4.504 4.170 0.165 0.000 0.284 343 I C -0.257 175.599 176.117 -0.436 0.000 1.018 343 I CA -0.737 60.385 61.300 -0.297 0.000 1.173 343 I CB 1.142 39.073 38.000 -0.116 0.000 1.326 343 I HN 0.618 nan 8.210 nan 0.000 0.462 344 E N 4.227 124.207 120.200 -0.366 0.000 2.360 344 E HA 0.241 4.691 4.350 0.165 0.000 0.269 344 E C 0.296 176.767 176.600 -0.214 0.000 1.022 344 E CA -0.222 56.002 56.400 -0.295 0.000 0.887 344 E CB 2.122 31.727 29.700 -0.158 0.000 0.990 344 E HN 0.385 nan 8.360 nan 0.000 0.426 345 V N 1.828 121.641 119.914 -0.169 0.000 2.870 345 V HA 0.112 4.332 4.120 0.165 0.000 0.232 345 V C 0.808 176.849 176.094 -0.088 0.000 1.161 345 V CA 0.708 62.934 62.300 -0.123 0.000 1.204 345 V CB -0.191 31.576 31.823 -0.094 0.000 1.003 345 V HN 0.748 nan 8.190 nan 0.000 0.499 346 A N 1.211 123.993 122.820 -0.063 0.000 2.366 346 A HA 0.227 4.646 4.320 0.165 0.000 0.250 346 A C 0.296 177.855 177.584 -0.043 0.000 1.099 346 A CA 0.174 52.186 52.037 -0.042 0.000 0.794 346 A CB -0.275 18.714 19.000 -0.019 0.000 1.056 346 A HN 0.454 nan 8.150 nan 0.000 0.499 347 N N 0.050 118.732 118.700 -0.030 0.000 2.442 347 N HA 0.198 5.037 4.740 0.165 0.000 0.265 347 N C 0.146 175.649 175.510 -0.012 0.000 1.138 347 N CA 0.454 53.491 53.050 -0.022 0.000 0.956 347 N CB -0.134 38.346 38.487 -0.012 0.000 1.067 347 N HN 0.776 nan 8.380 nan 0.000 0.474 348 M N 3.874 123.466 119.600 -0.014 0.000 2.298 348 M HA -0.144 4.436 4.480 0.165 0.000 0.196 348 M C -1.917 174.382 176.300 -0.002 0.000 0.531 348 M CA 0.288 55.585 55.300 -0.006 0.000 0.459 348 M CB -0.252 32.349 32.600 0.002 0.000 1.279 348 M HN 0.457 nan 8.290 nan 0.000 0.915 349 P HA 0.101 nan 4.420 nan 0.000 0.240 349 P C -0.111 177.190 177.300 0.002 0.000 1.190 349 P CA 0.843 63.943 63.100 -0.000 0.000 0.781 349 P CB 0.248 31.933 31.700 -0.025 0.000 0.931 350 T N 0.348 114.908 114.554 0.011 0.000 2.823 350 T HA 0.373 4.822 4.350 0.165 0.000 0.279 350 T C 0.323 175.014 174.700 -0.016 0.000 0.998 350 T CA -0.382 61.719 62.100 0.003 0.000 0.994 350 T CB 1.378 70.267 68.868 0.036 0.000 0.960 350 T HN 0.071 nan 8.240 nan 0.000 0.448 351 T N 0.971 115.507 114.554 -0.030 0.000 2.802 351 T HA 0.120 4.570 4.350 0.165 0.000 0.305 351 T C 1.365 176.045 174.700 -0.034 0.000 1.053 351 T CA -0.612 61.470 62.100 -0.030 0.000 1.058 351 T CB 0.447 69.294 68.868 -0.035 0.000 0.988 351 T HN 0.504 nan 8.240 nan 0.000 0.539 352 N N 1.378 120.059 118.700 -0.032 0.000 2.188 352 N HA -0.127 4.712 4.740 0.165 0.000 0.184 352 N C 1.695 177.188 175.510 -0.028 0.000 1.018 352 N CA 1.535 54.566 53.050 -0.032 0.000 0.858 352 N CB -0.143 38.324 38.487 -0.034 0.000 0.989 352 N HN 0.776 nan 8.380 nan 0.000 0.426 353 E N 2.033 122.214 120.200 -0.032 0.000 2.023 353 E HA -0.152 4.297 4.350 0.165 0.000 0.196 353 E C 2.225 178.818 176.600 -0.011 0.000 1.003 353 E CA 1.451 57.830 56.400 -0.034 0.000 0.809 353 E CB -0.332 29.330 29.700 -0.064 0.000 0.755 353 E HN 0.326 nan 8.360 nan 0.000 0.449 354 A N 1.425 124.225 122.820 -0.034 0.000 1.859 354 A HA -0.230 4.190 4.320 0.165 0.000 0.217 354 A C 2.304 179.883 177.584 -0.008 0.000 1.198 354 A CA 1.700 53.722 52.037 -0.026 0.000 0.629 354 A CB -1.010 17.938 19.000 -0.086 0.000 0.830 354 A HN 0.232 nan 8.150 nan 0.000 0.446 355 L N 0.346 121.537 121.223 -0.053 0.000 1.997 355 L HA -0.263 4.177 4.340 0.165 0.000 0.216 355 L C 2.769 179.612 176.870 -0.045 0.000 1.074 355 L CA 2.488 57.287 54.840 -0.068 0.000 0.763 355 L CB -0.472 41.559 42.059 -0.046 0.000 0.890 355 L HN 0.458 nan 8.230 nan 0.000 0.434 356 R N -1.335 119.161 120.500 -0.006 0.000 2.096 356 R HA -0.213 4.226 4.340 0.165 0.000 0.235 356 R C 2.248 178.568 176.300 0.033 0.000 1.127 356 R CA 1.579 57.681 56.100 0.003 0.000 0.968 356 R CB -1.588 28.720 30.300 0.012 0.000 0.861 356 R HN 0.317 nan 8.270 nan 0.000 0.440 357 F N 2.443 122.327 119.950 -0.110 0.000 2.000 357 F HA -0.170 4.455 4.527 0.164 0.000 0.296 357 F C 2.307 178.028 175.800 -0.131 0.000 1.159 357 F CA 1.384 59.314 58.000 -0.116 0.000 1.183 357 F CB -0.812 38.110 39.000 -0.130 0.000 0.959 357 F HN -0.159 nan 8.300 nan 0.000 0.490 358 L N -0.353 120.658 121.223 -0.355 0.000 2.189 358 L HA -0.302 4.137 4.340 0.165 0.000 0.214 358 L C 2.650 179.317 176.870 -0.339 0.000 1.097 358 L CA 1.292 55.858 54.840 -0.457 0.000 0.764 358 L CB -0.662 41.135 42.059 -0.437 0.000 0.900 358 L HN 0.324 nan 8.230 nan 0.000 0.436 359 M N -0.934 118.521 119.600 -0.242 0.000 2.213 359 M HA -0.239 4.340 4.480 0.165 0.000 0.263 359 M C 2.293 178.491 176.300 -0.170 0.000 1.062 359 M CA 1.741 56.944 55.300 -0.163 0.000 1.105 359 M CB -0.157 32.383 32.600 -0.101 0.000 1.385 359 M HN 0.309 nan 8.290 nan 0.000 0.417 360 Q N 0.090 119.755 119.800 -0.225 0.000 2.079 360 Q HA -0.101 4.338 4.340 0.165 0.000 0.200 360 Q C 0.211 176.094 176.000 -0.195 0.000 0.974 360 Q CA 0.644 56.336 55.803 -0.185 0.000 0.840 360 Q CB -0.144 28.494 28.738 -0.166 0.000 0.898 360 Q HN 0.387 nan 8.270 nan 0.000 0.430 361 Q N 1.995 121.619 119.800 -0.295 0.000 2.751 361 Q HA -0.104 4.335 4.340 0.165 0.000 0.338 361 Q C -1.789 174.124 176.000 -0.146 0.000 1.085 361 Q CA 0.173 55.829 55.803 -0.245 0.000 1.123 361 Q CB -0.293 28.252 28.738 -0.323 0.000 0.975 361 Q HN 0.276 nan 8.270 nan 0.000 0.399 362 P HA -0.153 nan 4.420 nan 0.000 0.225 362 P C 0.790 178.060 177.300 -0.049 0.000 1.156 362 P CA 1.214 64.277 63.100 -0.062 0.000 0.787 362 P CB 0.269 31.938 31.700 -0.052 0.000 0.802 363 N N -0.906 117.752 118.700 -0.070 0.000 2.290 363 N HA -0.037 4.803 4.740 0.165 0.000 0.179 363 N C 0.974 176.431 175.510 -0.088 0.000 1.016 363 N CA 0.393 53.401 53.050 -0.071 0.000 0.871 363 N CB -0.606 37.835 38.487 -0.075 0.000 0.987 363 N HN -0.016 nan 8.380 nan 0.000 0.431 364 M N 0.845 120.386 119.600 -0.099 0.000 2.226 364 M HA 0.164 4.744 4.480 0.165 0.000 0.324 364 M C -0.714 175.564 176.300 -0.036 0.000 1.112 364 M CA -0.422 54.817 55.300 -0.101 0.000 1.176 364 M CB 1.629 34.168 32.600 -0.102 0.000 1.430 364 M HN -0.128 nan 8.290 nan 0.000 0.462 365 V N 3.154 123.061 119.914 -0.013 0.000 2.350 365 V HA 0.345 4.564 4.120 0.165 0.000 0.285 365 V C -0.438 175.747 176.094 0.153 0.000 1.014 365 V CA -0.655 61.714 62.300 0.116 0.000 0.831 365 V CB 1.564 33.562 31.823 0.291 0.000 1.000 365 V HN 0.598 nan 8.190 nan 0.000 0.433 366 V N 4.206 124.176 119.914 0.092 0.000 2.417 366 V HA 0.844 5.064 4.120 0.165 0.000 0.291 366 V C 0.300 176.435 176.094 0.068 0.000 1.024 366 V CA -0.498 61.876 62.300 0.124 0.000 0.861 366 V CB 1.623 33.494 31.823 0.080 0.000 0.985 366 V HN 0.915 nan 8.190 nan 0.000 0.436 367 A N 7.317 130.186 122.820 0.082 0.000 2.343 367 A HA 0.928 5.347 4.320 0.165 0.000 0.316 367 A C -2.854 174.693 177.584 -0.061 0.000 1.104 367 A CA -1.897 50.153 52.037 0.021 0.000 0.768 367 A CB 1.665 20.716 19.000 0.086 0.000 1.213 367 A HN 0.588 nan 8.150 nan 0.000 0.456 368 P HA 0.118 nan 4.420 nan 0.000 0.276 368 P C 0.982 178.189 177.300 -0.155 0.000 1.235 368 P CA 0.039 63.084 63.100 -0.091 0.000 0.772 368 P CB 1.404 33.060 31.700 -0.073 0.000 0.871 369 S N 4.110 119.735 115.700 -0.124 0.000 2.400 369 S HA -0.255 4.314 4.470 0.165 0.000 0.232 369 S C 1.540 176.062 174.600 -0.130 0.000 1.025 369 S CA 1.473 59.590 58.200 -0.138 0.000 0.993 369 S CB -0.989 62.152 63.200 -0.098 0.000 0.808 369 S HN 0.572 nan 8.310 nan 0.000 0.478 370 K N 1.663 122.006 120.400 -0.096 0.000 2.209 370 K HA 0.169 4.588 4.320 0.165 0.000 0.204 370 K C 2.066 178.616 176.600 -0.084 0.000 1.048 370 K CA 1.226 57.469 56.287 -0.073 0.000 0.940 370 K CB -0.491 31.983 32.500 -0.043 0.000 0.729 370 K HN 0.435 nan 8.250 nan 0.000 0.451 371 A N 1.197 123.939 122.820 -0.129 0.000 1.924 371 A HA 0.109 4.528 4.320 0.165 0.000 0.211 371 A C 2.329 179.759 177.584 -0.258 0.000 1.198 371 A CA 0.521 52.492 52.037 -0.111 0.000 0.657 371 A CB -0.384 18.602 19.000 -0.023 0.000 0.852 371 A HN 0.084 nan 8.150 nan 0.000 0.454 372 V N 2.498 122.111 119.914 -0.501 0.000 2.332 372 V HA -0.248 3.971 4.120 0.165 0.000 0.248 372 V C 1.978 177.927 176.094 -0.242 0.000 1.055 372 V CA 2.164 64.115 62.300 -0.582 0.000 1.038 372 V CB -1.160 30.320 31.823 -0.572 0.000 0.651 372 V HN 0.909 nan 8.190 nan 0.000 0.450 373 N N 0.897 119.499 118.700 -0.164 0.000 2.314 373 N HA 0.166 5.006 4.740 0.165 0.000 0.200 373 N C 1.162 176.637 175.510 -0.060 0.000 1.135 373 N CA 0.759 53.752 53.050 -0.094 0.000 0.835 373 N CB -0.105 38.332 38.487 -0.084 0.000 0.989 373 N HN 0.341 nan 8.380 nan 0.000 0.478 374 A N 0.079 122.869 122.820 -0.049 0.000 2.234 374 A HA 0.099 4.518 4.320 0.165 0.000 0.216 374 A C 2.147 179.718 177.584 -0.022 0.000 1.167 374 A CA 1.025 53.044 52.037 -0.030 0.000 0.698 374 A CB -1.284 17.711 19.000 -0.007 0.000 0.779 374 A HN 0.436 nan 8.150 nan 0.000 0.475 375 G N 0.025 108.827 108.800 0.003 0.000 2.469 375 G HA2 -0.092 3.967 3.960 0.165 0.000 0.220 375 G HA3 -0.092 3.967 3.960 0.165 0.000 0.220 375 G C 1.497 176.382 174.900 -0.026 0.000 1.136 375 G CA 1.205 46.319 45.100 0.023 0.000 0.759 375 G HN 0.662 nan 8.290 nan 0.000 0.562 376 G N 0.331 109.106 108.800 -0.042 0.000 2.418 376 G HA2 -0.152 3.907 3.960 0.165 0.000 0.217 376 G HA3 -0.152 3.907 3.960 0.165 0.000 0.217 376 G C 1.770 176.615 174.900 -0.092 0.000 1.158 376 G CA 1.258 46.322 45.100 -0.060 0.000 0.771 376 G HN 0.342 nan 8.290 nan 0.000 0.545 377 V N 0.954 120.809 119.914 -0.099 0.000 2.427 377 V HA -0.084 4.135 4.120 0.165 0.000 0.248 377 V C 2.896 178.867 176.094 -0.206 0.000 1.051 377 V CA 1.169 63.394 62.300 -0.125 0.000 1.048 377 V CB -0.412 31.351 31.823 -0.100 0.000 0.666 377 V HN 0.327 nan 8.190 nan 0.000 0.456 378 L N -0.147 120.928 121.223 -0.246 0.000 2.012 378 L HA -0.179 4.260 4.340 0.165 0.000 0.210 378 L C 2.648 179.028 176.870 -0.816 0.000 1.073 378 L CA 1.772 56.303 54.840 -0.516 0.000 0.748 378 L CB -0.735 41.086 42.059 -0.396 0.000 0.891 378 L HN 0.323 nan 8.230 nan 0.000 0.431 379 V N -0.181 119.496 119.914 -0.395 0.000 2.594 379 V HA -0.257 3.962 4.120 0.165 0.000 0.253 379 V C 2.687 178.687 176.094 -0.158 0.000 1.069 379 V CA 2.188 64.393 62.300 -0.158 0.000 1.082 379 V CB -0.131 31.720 31.823 0.047 0.000 0.680 379 V HN 0.687 nan 8.190 nan 0.000 0.469 380 S N -0.041 115.546 115.700 -0.189 0.000 2.406 380 S HA 0.001 4.570 4.470 0.165 0.000 0.228 380 S C 2.078 176.584 174.600 -0.157 0.000 1.020 380 S CA 1.204 59.314 58.200 -0.149 0.000 0.965 380 S CB -0.820 62.305 63.200 -0.125 0.000 0.798 380 S HN 0.680 nan 8.310 nan 0.000 0.488 381 G N 0.534 109.196 108.800 -0.229 0.000 2.422 381 G HA2 0.010 4.069 3.960 0.165 0.000 0.218 381 G HA3 0.010 4.069 3.960 0.165 0.000 0.218 381 G C 1.062 175.939 174.900 -0.039 0.000 1.140 381 G CA 0.584 45.586 45.100 -0.163 0.000 0.775 381 G HN 0.494 nan 8.290 nan 0.000 0.545 382 F N 1.101 121.008 119.950 -0.072 0.000 2.134 382 F HA 0.023 4.649 4.527 0.165 0.000 0.299 382 F C 2.451 178.002 175.800 -0.414 0.000 1.097 382 F CA 0.780 58.661 58.000 -0.197 0.000 1.264 382 F CB -0.978 37.984 39.000 -0.064 0.000 1.001 382 F HN 0.292 nan 8.300 nan 0.000 0.479 383 E N 0.218 120.354 120.200 -0.107 0.000 2.070 383 E HA -0.268 4.181 4.350 0.165 0.000 0.197 383 E C 2.217 178.705 176.600 -0.185 0.000 1.004 383 E CA 1.811 58.100 56.400 -0.185 0.000 0.805 383 E CB -0.167 29.443 29.700 -0.150 0.000 0.744 383 E HN 0.352 nan 8.360 nan 0.000 0.451 384 M N 0.145 119.671 119.600 -0.123 0.000 2.080 384 M HA -0.176 4.403 4.480 0.165 0.000 0.260 384 M C 2.518 178.774 176.300 -0.074 0.000 1.068 384 M CA 1.677 56.925 55.300 -0.085 0.000 1.109 384 M CB -0.132 32.437 32.600 -0.050 0.000 1.342 384 M HN 0.038 nan 8.290 nan 0.000 0.405 385 S N 0.132 115.788 115.700 -0.073 0.000 2.356 385 S HA -0.173 4.396 4.470 0.165 0.000 0.223 385 S C 1.863 176.378 174.600 -0.142 0.000 1.032 385 S CA 1.222 59.403 58.200 -0.032 0.000 1.005 385 S CB -0.425 62.837 63.200 0.102 0.000 0.867 385 S HN 0.499 nan 8.310 nan 0.000 0.449 386 Q N 1.239 120.778 119.800 -0.436 0.000 2.096 386 Q HA -0.125 4.314 4.340 0.165 0.000 0.204 386 Q C 1.919 177.812 176.000 -0.178 0.000 0.982 386 Q CA 1.492 57.015 55.803 -0.467 0.000 0.850 386 Q CB -0.403 27.910 28.738 -0.709 0.000 0.901 386 Q HN 0.648 nan 8.270 nan 0.000 0.422 387 N N -0.115 118.500 118.700 -0.141 0.000 2.120 387 N HA -0.115 4.724 4.740 0.165 0.000 0.188 387 N C 1.783 177.296 175.510 0.005 0.000 1.024 387 N CA 1.174 54.193 53.050 -0.052 0.000 0.852 387 N CB 0.001 38.442 38.487 -0.076 0.000 1.003 387 N HN 0.045 nan 8.380 nan 0.000 0.424 388 S N 1.037 116.739 115.700 0.003 0.000 2.402 388 S HA -0.085 4.484 4.470 0.165 0.000 0.229 388 S C 1.481 176.115 174.600 0.057 0.000 1.021 388 S CA 0.955 59.179 58.200 0.041 0.000 0.974 388 S CB -0.142 63.087 63.200 0.049 0.000 0.800 388 S HN 0.394 nan 8.310 nan 0.000 0.484 389 E N 0.829 121.064 120.200 0.060 0.000 2.427 389 E HA 0.087 4.537 4.350 0.165 0.000 0.196 389 E C -0.013 176.631 176.600 0.074 0.000 1.028 389 E CA -0.013 56.441 56.400 0.089 0.000 0.864 389 E CB -0.024 29.770 29.700 0.157 0.000 0.813 389 E HN 0.355 nan 8.360 nan 0.000 0.514 390 R N -0.551 119.983 120.500 0.058 0.000 3.532 390 R HA -0.179 4.260 4.340 0.165 0.000 0.284 390 R C -0.948 175.382 176.300 0.051 0.000 1.140 390 R CA 0.567 56.702 56.100 0.058 0.000 0.768 390 R CB -2.709 27.623 30.300 0.053 0.000 1.252 390 R HN 0.139 nan 8.270 nan 0.000 0.454 391 L N -5.782 115.469 121.223 0.047 0.000 2.671 391 L HA 0.784 5.224 4.340 0.165 0.000 0.259 391 L C -0.399 176.484 176.870 0.023 0.000 1.021 391 L CA -0.958 53.917 54.840 0.060 0.000 0.871 391 L CB 1.992 44.115 42.059 0.108 0.000 1.472 391 L HN -0.083 nan 8.230 nan 0.000 0.410 392 S N 0.311 116.041 115.700 0.050 0.000 2.509 392 S HA 0.724 5.294 4.470 0.165 0.000 0.297 392 S C -1.260 173.450 174.600 0.182 0.000 1.118 392 S CA -0.410 57.800 58.200 0.016 0.000 1.074 392 S CB 0.531 63.743 63.200 0.019 0.000 1.038 392 S HN 0.450 nan 8.310 nan 0.000 0.498 393 W N 2.315 123.614 121.300 -0.002 0.000 2.283 393 W HA 0.343 5.102 4.660 0.165 0.000 0.341 393 W C 1.049 177.565 176.519 -0.006 0.000 1.206 393 W CA -1.393 55.943 57.345 -0.015 0.000 1.294 393 W CB -0.208 29.227 29.460 -0.043 0.000 1.154 393 W HN 0.652 nan 8.180 nan 0.000 0.613 394 T N -1.129 113.564 114.554 0.232 0.000 2.828 394 T HA 0.417 4.866 4.350 0.165 0.000 0.290 394 T C 1.160 175.948 174.700 0.147 0.000 1.019 394 T CA 0.050 62.233 62.100 0.138 0.000 1.031 394 T CB 1.097 70.012 68.868 0.078 0.000 1.001 394 T HN 0.469 nan 8.240 nan 0.000 0.531 395 A N 0.917 123.808 122.820 0.119 0.000 1.978 395 A HA -0.070 4.349 4.320 0.165 0.000 0.220 395 A C 2.097 179.759 177.584 0.129 0.000 1.170 395 A CA 1.692 53.808 52.037 0.130 0.000 0.636 395 A CB -0.946 18.125 19.000 0.119 0.000 0.810 395 A HN 0.933 nan 8.150 nan 0.000 0.448 396 E N 0.279 120.533 120.200 0.091 0.000 2.106 396 E HA -0.121 4.328 4.350 0.165 0.000 0.192 396 E C 1.831 178.446 176.600 0.024 0.000 0.984 396 E CA 1.320 57.758 56.400 0.063 0.000 0.806 396 E CB -0.270 29.450 29.700 0.034 0.000 0.750 396 E HN 0.755 nan 8.360 nan 0.000 0.458 397 E N 0.374 120.573 120.200 -0.002 0.000 2.072 397 E HA -0.136 4.313 4.350 0.165 0.000 0.191 397 E C 2.085 178.635 176.600 -0.083 0.000 0.985 397 E CA 1.222 57.553 56.400 -0.116 0.000 0.801 397 E CB 0.002 29.597 29.700 -0.175 0.000 0.750 397 E HN 0.074 nan 8.360 nan 0.000 0.452 398 V N 1.523 121.504 119.914 0.112 0.000 2.261 398 V HA -0.273 3.946 4.120 0.165 0.000 0.246 398 V C 2.124 178.306 176.094 0.146 0.000 1.047 398 V CA 2.212 64.617 62.300 0.176 0.000 1.015 398 V CB -0.561 31.422 31.823 0.268 0.000 0.642 398 V HN 0.289 nan 8.190 nan 0.000 0.446 399 D N -0.337 120.180 120.400 0.195 0.000 2.133 399 D HA -0.203 4.536 4.640 0.165 0.000 0.195 399 D C 2.338 178.753 176.300 0.191 0.000 0.997 399 D CA 1.749 55.917 54.000 0.280 0.000 0.840 399 D CB -0.150 40.830 40.800 0.300 0.000 0.947 399 D HN 0.304 nan 8.370 nan 0.000 0.452 400 S N -1.030 114.703 115.700 0.054 0.000 2.348 400 S HA -0.135 4.434 4.470 0.165 0.000 0.221 400 S C 1.859 176.422 174.600 -0.063 0.000 1.033 400 S CA 0.937 59.111 58.200 -0.043 0.000 1.010 400 S CB -0.185 62.946 63.200 -0.115 0.000 0.891 400 S HN 0.179 nan 8.310 nan 0.000 0.442 401 K N 0.681 121.003 120.400 -0.129 0.000 2.097 401 K HA -0.038 4.382 4.320 0.165 0.000 0.205 401 K C 2.099 178.790 176.600 0.152 0.000 1.050 401 K CA 0.730 56.924 56.287 -0.154 0.000 0.938 401 K CB -0.719 31.432 32.500 -0.583 0.000 0.718 401 K HN 0.344 nan 8.250 nan 0.000 0.442 402 L N 0.671 122.067 121.223 0.287 0.000 2.012 402 L HA -0.216 4.223 4.340 0.165 0.000 0.210 402 L C 2.336 179.410 176.870 0.340 0.000 1.073 402 L CA 1.997 57.140 54.840 0.505 0.000 0.748 402 L CB -0.773 41.615 42.059 0.548 0.000 0.891 402 L HN 0.301 nan 8.230 nan 0.000 0.431 403 H N -1.367 117.671 119.070 -0.053 0.000 2.319 403 H HA -0.227 4.429 4.556 0.166 0.000 0.299 403 H C 2.326 177.530 175.328 -0.207 0.000 1.092 403 H CA 1.897 57.611 56.048 -0.556 0.000 1.302 403 H CB 0.078 29.326 29.762 -0.857 0.000 1.373 403 H HN 0.548 nan 8.280 nan 0.000 0.497 404 Q N 0.274 120.124 119.800 0.084 0.000 2.030 404 Q HA -0.144 4.295 4.340 0.165 0.000 0.204 404 Q C 2.389 178.457 176.000 0.114 0.000 0.986 404 Q CA 2.135 57.959 55.803 0.036 0.000 0.843 404 Q CB -0.031 28.690 28.738 -0.028 0.000 0.904 404 Q HN 0.434 nan 8.270 nan 0.000 0.420 405 V N 1.023 121.047 119.914 0.183 0.000 2.427 405 V HA -0.254 3.966 4.120 0.165 0.000 0.248 405 V C 2.502 178.710 176.094 0.190 0.000 1.051 405 V CA 1.333 63.752 62.300 0.197 0.000 1.048 405 V CB -0.485 31.503 31.823 0.274 0.000 0.666 405 V HN 0.443 nan 8.190 nan 0.000 0.456 406 M N -0.222 119.514 119.600 0.227 0.000 2.202 406 M HA -0.143 4.437 4.480 0.165 0.000 0.262 406 M C 2.197 178.621 176.300 0.208 0.000 1.063 406 M CA 1.742 57.193 55.300 0.250 0.000 1.097 406 M CB -1.571 31.218 32.600 0.315 0.000 1.382 406 M HN 0.394 nan 8.290 nan 0.000 0.413 407 T N 0.558 115.213 114.554 0.167 0.000 2.777 407 T HA -0.112 4.337 4.350 0.165 0.000 0.266 407 T C 1.322 176.094 174.700 0.121 0.000 1.040 407 T CA 1.307 63.479 62.100 0.120 0.000 1.141 407 T CB -0.183 68.747 68.868 0.103 0.000 0.868 407 T HN 0.312 nan 8.240 nan 0.000 0.444 408 D N 1.112 121.581 120.400 0.115 0.000 2.144 408 D HA -0.019 4.720 4.640 0.165 0.000 0.199 408 D C 2.072 178.431 176.300 0.099 0.000 0.984 408 D CA 0.723 54.781 54.000 0.097 0.000 0.834 408 D CB -0.328 40.526 40.800 0.089 0.000 0.955 408 D HN 0.369 nan 8.370 nan 0.000 0.465 409 I N 0.805 121.455 120.570 0.132 0.000 2.142 409 I HA -0.288 3.981 4.170 0.165 0.000 0.240 409 I C 2.592 178.782 176.117 0.123 0.000 1.078 409 I CA 1.206 62.597 61.300 0.151 0.000 1.343 409 I CB -0.471 37.657 38.000 0.213 0.000 1.046 409 I HN 0.176 nan 8.210 nan 0.000 0.405 410 H N 1.550 120.602 119.070 -0.030 0.000 2.289 410 H HA -0.227 4.429 4.556 0.166 0.000 0.296 410 H C 1.670 176.938 175.328 -0.099 0.000 1.091 410 H CA 2.412 58.295 56.048 -0.274 0.000 1.274 410 H CB -0.195 29.174 29.762 -0.654 0.000 1.364 410 H HN 0.300 nan 8.280 nan 0.000 0.490 411 D N -0.032 120.332 120.400 -0.059 0.000 2.123 411 D HA -0.100 4.640 4.640 0.165 0.000 0.196 411 D C 2.397 178.652 176.300 -0.074 0.000 0.992 411 D CA 1.354 55.332 54.000 -0.037 0.000 0.833 411 D CB -0.977 39.893 40.800 0.117 0.000 0.954 411 D HN 0.597 nan 8.370 nan 0.000 0.455 412 G N 0.268 109.055 108.800 -0.022 0.000 2.422 412 G HA2 -0.233 3.826 3.960 0.165 0.000 0.218 412 G HA3 -0.233 3.826 3.960 0.165 0.000 0.218 412 G C 1.817 176.709 174.900 -0.014 0.000 1.146 412 G CA 1.173 46.277 45.100 0.007 0.000 0.769 412 G HN 0.266 nan 8.290 nan 0.000 0.547 413 S N 1.387 117.051 115.700 -0.060 0.000 2.356 413 S HA -0.040 4.530 4.470 0.165 0.000 0.223 413 S C 2.795 177.338 174.600 -0.095 0.000 1.032 413 S CA 1.283 59.445 58.200 -0.064 0.000 1.005 413 S CB -0.527 62.629 63.200 -0.073 0.000 0.867 413 S HN 0.583 nan 8.310 nan 0.000 0.449 414 A N 1.784 124.483 122.820 -0.202 0.000 1.902 414 A HA 0.127 4.546 4.320 0.165 0.000 0.217 414 A C 2.397 179.984 177.584 0.006 0.000 1.181 414 A CA 1.722 53.685 52.037 -0.124 0.000 0.623 414 A CB -1.182 17.711 19.000 -0.179 0.000 0.818 414 A HN 0.534 nan 8.150 nan 0.000 0.443 415 A N -0.174 122.652 122.820 0.010 0.000 1.933 415 A HA 0.152 4.572 4.320 0.165 0.000 0.218 415 A C 2.483 180.109 177.584 0.070 0.000 1.175 415 A CA 2.077 54.144 52.037 0.049 0.000 0.628 415 A CB -0.950 18.077 19.000 0.045 0.000 0.814 415 A HN 1.035 nan 8.150 nan 0.000 0.444 416 A N -0.060 122.812 122.820 0.087 0.000 1.877 416 A HA 0.157 4.576 4.320 0.165 0.000 0.216 416 A C 2.531 180.249 177.584 0.223 0.000 1.186 416 A CA 2.124 54.265 52.037 0.173 0.000 0.620 416 A CB -1.094 18.003 19.000 0.161 0.000 0.822 416 A HN 1.069 nan 8.150 nan 0.000 0.443 417 A N -0.646 122.253 122.820 0.131 0.000 1.883 417 A HA -0.203 4.216 4.320 0.165 0.000 0.217 417 A C 2.043 179.705 177.584 0.130 0.000 1.186 417 A CA 1.747 53.858 52.037 0.122 0.000 0.624 417 A CB -0.541 18.487 19.000 0.047 0.000 0.822 417 A HN 0.547 nan 8.150 nan 0.000 0.444 418 E N -0.631 119.630 120.200 0.101 0.000 2.077 418 E HA -0.218 4.231 4.350 0.165 0.000 0.193 418 E C 2.292 178.908 176.600 0.026 0.000 0.989 418 E CA 1.081 57.527 56.400 0.075 0.000 0.800 418 E CB -0.246 29.502 29.700 0.079 0.000 0.746 418 E HN 0.585 nan 8.360 nan 0.000 0.452 419 R N -0.292 120.205 120.500 -0.004 0.000 2.127 419 R HA -0.171 4.268 4.340 0.165 0.000 0.238 419 R C 0.954 177.015 176.300 -0.398 0.000 1.134 419 R CA 1.289 57.276 56.100 -0.189 0.000 0.975 419 R CB -0.060 30.112 30.300 -0.213 0.000 0.865 419 R HN 0.193 nan 8.270 nan 0.000 0.447 420 Y N -0.484 119.843 120.300 0.046 0.000 2.625 420 Y HA 0.285 4.934 4.550 0.165 0.000 0.285 420 Y C 0.999 176.914 175.900 0.025 0.000 1.168 420 Y CA 0.169 58.292 58.100 0.038 0.000 1.250 420 Y CB 0.763 39.251 38.460 0.047 0.000 1.130 420 Y HN 0.251 nan 8.280 nan 0.000 0.526 421 G N 0.933 109.778 108.800 0.075 0.000 2.356 421 G HA2 -0.301 3.758 3.960 0.165 0.000 0.296 421 G HA3 -0.301 3.758 3.960 0.165 0.000 0.296 421 G C 0.308 175.250 174.900 0.070 0.000 1.022 421 G CA 0.631 45.766 45.100 0.057 0.000 0.961 421 G HN 0.444 nan 8.290 nan 0.000 0.510 422 L N -0.612 120.663 121.223 0.086 0.000 2.616 422 L HA 0.515 4.955 4.340 0.165 0.000 0.229 422 L C 2.128 179.039 176.870 0.067 0.000 1.110 422 L CA 1.481 56.361 54.840 0.066 0.000 0.884 422 L CB -0.126 41.969 42.059 0.060 0.000 1.115 422 L HN 1.123 nan 8.230 nan 0.000 0.481 423 G N -0.040 108.812 108.800 0.087 0.000 2.650 423 G HA2 -0.394 3.666 3.960 0.165 0.000 0.264 423 G HA3 -0.394 3.666 3.960 0.165 0.000 0.264 423 G C -0.264 174.749 174.900 0.188 0.000 1.263 423 G CA 0.234 45.407 45.100 0.121 0.000 0.960 423 G HN 0.069 nan 8.290 nan 0.000 0.548 424 Y N 3.393 123.713 120.300 0.033 0.000 2.638 424 Y HA 0.662 5.311 4.550 0.165 0.000 0.367 424 Y C 0.026 175.927 175.900 0.003 0.000 1.001 424 Y CA -1.077 57.029 58.100 0.010 0.000 1.133 424 Y CB 0.037 38.532 38.460 0.059 0.000 1.199 424 Y HN 0.468 nan 8.280 nan 0.000 0.642 425 N N 4.036 122.682 118.700 -0.091 0.000 2.546 425 N HA 0.210 5.049 4.740 0.165 0.000 0.238 425 N C 0.450 175.845 175.510 -0.193 0.000 0.984 425 N CA -0.025 52.946 53.050 -0.132 0.000 0.935 425 N CB 0.843 39.300 38.487 -0.049 0.000 1.122 425 N HN 0.717 nan 8.380 nan 0.000 0.510 426 L N 2.426 123.485 121.223 -0.274 0.000 2.156 426 L HA -0.049 4.391 4.340 0.165 0.000 0.208 426 L C 1.938 178.754 176.870 -0.089 0.000 1.095 426 L CA 0.629 55.347 54.840 -0.203 0.000 0.770 426 L CB -0.031 41.916 42.059 -0.187 0.000 0.914 426 L HN 0.325 nan 8.230 nan 0.000 0.439 427 V N 0.274 120.139 119.914 -0.081 0.000 2.261 427 V HA -0.281 3.938 4.120 0.165 0.000 0.246 427 V C 2.755 178.808 176.094 -0.068 0.000 1.047 427 V CA 1.981 64.243 62.300 -0.063 0.000 1.015 427 V CB -0.839 30.950 31.823 -0.057 0.000 0.642 427 V HN 0.467 nan 8.190 nan 0.000 0.446 428 A N 0.391 123.170 122.820 -0.070 0.000 1.898 428 A HA -0.052 4.367 4.320 0.165 0.000 0.216 428 A C 2.405 179.955 177.584 -0.057 0.000 1.181 428 A CA 1.810 53.806 52.037 -0.069 0.000 0.620 428 A CB -1.238 17.730 19.000 -0.054 0.000 0.819 428 A HN 0.541 nan 8.150 nan 0.000 0.442 429 G N -0.389 108.382 108.800 -0.047 0.000 2.442 429 G HA2 -0.024 4.035 3.960 0.165 0.000 0.219 429 G HA3 -0.024 4.035 3.960 0.165 0.000 0.219 429 G C 1.709 176.601 174.900 -0.013 0.000 1.141 429 G CA 1.474 46.560 45.100 -0.024 0.000 0.763 429 G HN 0.777 nan 8.290 nan 0.000 0.554 430 A N 1.306 124.112 122.820 -0.024 0.000 1.877 430 A HA -0.098 4.321 4.320 0.165 0.000 0.216 430 A C 2.322 179.895 177.584 -0.018 0.000 1.186 430 A CA 1.871 53.903 52.037 -0.007 0.000 0.620 430 A CB -0.459 18.531 19.000 -0.016 0.000 0.822 430 A HN 0.346 nan 8.150 nan 0.000 0.443 431 N N 0.333 118.997 118.700 -0.061 0.000 2.069 431 N HA -0.123 4.717 4.740 0.165 0.000 0.191 431 N C 1.709 177.170 175.510 -0.082 0.000 1.031 431 N CA 1.749 54.729 53.050 -0.118 0.000 0.852 431 N CB -0.499 37.888 38.487 -0.167 0.000 1.018 431 N HN 0.570 nan 8.380 nan 0.000 0.423 432 I N 0.151 120.690 120.570 -0.052 0.000 2.226 432 I HA -0.182 4.087 4.170 0.165 0.000 0.245 432 I C 2.354 178.534 176.117 0.105 0.000 1.100 432 I CA 0.718 62.019 61.300 0.001 0.000 1.374 432 I CB -0.344 37.639 38.000 -0.028 0.000 1.057 432 I HN -0.048 nan 8.210 nan 0.000 0.413 433 V N 1.239 121.202 119.914 0.082 0.000 2.343 433 V HA -0.190 4.029 4.120 0.165 0.000 0.247 433 V C 2.402 178.554 176.094 0.098 0.000 1.051 433 V CA 2.381 64.736 62.300 0.092 0.000 1.036 433 V CB -0.783 31.081 31.823 0.068 0.000 0.654 433 V HN 0.518 nan 8.190 nan 0.000 0.451 434 G N -1.084 107.783 108.800 0.111 0.000 2.421 434 G HA2 -0.338 3.722 3.960 0.165 0.000 0.216 434 G HA3 -0.338 3.722 3.960 0.165 0.000 0.216 434 G C 1.566 176.600 174.900 0.223 0.000 1.171 434 G CA 1.101 46.295 45.100 0.156 0.000 0.775 434 G HN 0.566 nan 8.290 nan 0.000 0.543 435 F N 1.567 121.583 119.950 0.109 0.000 2.095 435 F HA -0.166 4.460 4.527 0.165 0.000 0.298 435 F C 2.786 178.614 175.800 0.047 0.000 1.104 435 F CA 2.256 60.327 58.000 0.118 0.000 1.232 435 F CB -0.323 38.615 39.000 -0.103 0.000 0.987 435 F HN 0.296 nan 8.300 nan 0.000 0.475 436 Q N 0.871 120.664 119.800 -0.011 0.000 2.124 436 Q HA -0.237 4.203 4.340 0.165 0.000 0.202 436 Q C 2.289 178.188 176.000 -0.168 0.000 0.977 436 Q CA 2.113 57.842 55.803 -0.123 0.000 0.850 436 Q CB -0.402 28.405 28.738 0.115 0.000 0.901 436 Q HN 0.516 nan 8.270 nan 0.000 0.429 437 K N -0.175 120.171 120.400 -0.091 0.000 2.097 437 K HA -0.096 4.323 4.320 0.165 0.000 0.205 437 K C 1.899 178.413 176.600 -0.143 0.000 1.050 437 K CA 1.279 57.518 56.287 -0.079 0.000 0.938 437 K CB -0.102 32.376 32.500 -0.036 0.000 0.718 437 K HN 0.322 nan 8.250 nan 0.000 0.442 438 I N 0.835 121.279 120.570 -0.211 0.000 2.202 438 I HA -0.254 4.015 4.170 0.165 0.000 0.242 438 I C 2.472 178.393 176.117 -0.326 0.000 1.091 438 I CA 1.183 62.329 61.300 -0.255 0.000 1.368 438 I CB -0.384 37.451 38.000 -0.275 0.000 1.058 438 I HN 0.234 nan 8.210 nan 0.000 0.410 439 A N 0.563 123.044 122.820 -0.564 0.000 1.908 439 A HA -0.254 4.165 4.320 0.165 0.000 0.218 439 A C 1.948 179.359 177.584 -0.288 0.000 1.181 439 A CA 2.147 53.812 52.037 -0.620 0.000 0.627 439 A CB -0.644 17.718 19.000 -1.062 0.000 0.818 439 A HN 0.357 nan 8.150 nan 0.000 0.445 440 D N 0.026 120.315 120.400 -0.185 0.000 2.117 440 D HA -0.067 4.673 4.640 0.165 0.000 0.197 440 D C 2.210 178.488 176.300 -0.037 0.000 0.987 440 D CA 1.554 55.522 54.000 -0.053 0.000 0.829 440 D CB -0.414 40.374 40.800 -0.021 0.000 0.961 440 D HN 0.442 nan 8.370 nan 0.000 0.460 441 A N 0.530 123.310 122.820 -0.066 0.000 1.898 441 A HA -0.111 4.308 4.320 0.165 0.000 0.216 441 A C 2.279 179.852 177.584 -0.019 0.000 1.181 441 A CA 1.099 53.113 52.037 -0.038 0.000 0.620 441 A CB -0.491 18.477 19.000 -0.053 0.000 0.819 441 A HN 0.127 nan 8.150 nan 0.000 0.442 442 M N -1.127 118.446 119.600 -0.045 0.000 2.117 442 M HA -0.159 4.421 4.480 0.165 0.000 0.262 442 M C 2.249 178.561 176.300 0.020 0.000 1.065 442 M CA 1.302 56.597 55.300 -0.009 0.000 1.114 442 M CB -0.404 32.172 32.600 -0.040 0.000 1.361 442 M HN 0.332 nan 8.290 nan 0.000 0.408 443 M N -0.184 119.423 119.600 0.012 0.000 2.132 443 M HA -0.090 4.490 4.480 0.165 0.000 0.263 443 M C 2.441 178.778 176.300 0.061 0.000 1.065 443 M CA 1.682 57.020 55.300 0.063 0.000 1.122 443 M CB -1.356 31.311 32.600 0.113 0.000 1.365 443 M HN 0.318 nan 8.290 nan 0.000 0.411 444 A N -0.492 122.355 122.820 0.045 0.000 2.014 444 A HA -0.136 4.283 4.320 0.165 0.000 0.218 444 A C 2.003 179.611 177.584 0.040 0.000 1.163 444 A CA 1.091 53.153 52.037 0.042 0.000 0.652 444 A CB -0.548 18.471 19.000 0.032 0.000 0.808 444 A HN 0.611 nan 8.150 nan 0.000 0.449 445 Q N -1.075 118.751 119.800 0.042 0.000 2.451 445 Q HA 0.324 4.763 4.340 0.165 0.000 0.206 445 Q C 1.047 177.077 176.000 0.051 0.000 0.947 445 Q CA 0.264 56.096 55.803 0.048 0.000 0.937 445 Q CB -0.005 28.769 28.738 0.060 0.000 1.025 445 Q HN 0.799 nan 8.270 nan 0.000 0.511 446 G N 1.158 109.990 108.800 0.055 0.000 2.725 446 G HA2 -0.227 3.832 3.960 0.165 0.000 0.220 446 G HA3 -0.227 3.832 3.960 0.165 0.000 0.220 446 G C -0.530 174.406 174.900 0.060 0.000 1.357 446 G CA -0.663 44.468 45.100 0.051 0.000 0.866 446 G HN 0.163 nan 8.290 nan 0.000 0.548 447 I N 1.842 122.440 120.570 0.046 0.000 2.268 447 I HA 0.546 4.815 4.170 0.165 0.000 0.290 447 I C 1.183 177.303 176.117 0.005 0.000 1.125 447 I CA 0.666 61.994 61.300 0.047 0.000 1.236 447 I CB -0.460 37.565 38.000 0.042 0.000 1.469 447 I HN 1.024 nan 8.210 nan 0.000 0.512 448 A N 4.952 127.768 122.820 -0.007 0.000 1.935 448 A HA 0.307 4.727 4.320 0.165 0.000 0.202 448 A C 0.397 177.861 177.584 -0.200 0.000 1.772 448 A CA -0.084 51.871 52.037 -0.137 0.000 1.013 448 A CB 0.111 19.028 19.000 -0.138 0.000 1.077 448 A HN 0.484 nan 8.150 nan 0.000 0.565 449 W N 0.000 121.323 121.300 0.038 0.000 2.388 449 W HA 0.000 4.760 4.660 0.166 0.000 0.303 449 W CA 0.000 57.374 57.345 0.049 0.000 1.226 449 W CB 0.000 29.492 29.460 0.054 0.000 1.126 449 W HN 0.000 nan 8.180 nan 0.000 0.535