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 1bgv_1_A 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 0.000 174.637 174.600 0.062 0.000 1.055 1 S CA 0.000 58.230 58.200 0.051 0.000 1.107 1 S CB 0.000 63.235 63.200 0.058 0.000 0.593 2 K N 2.320 122.772 120.400 0.087 0.000 2.097 2 K HA -0.079 4.240 4.320 -0.002 0.000 0.206 2 K C 1.672 178.366 176.600 0.157 0.000 1.049 2 K CA 1.728 58.070 56.287 0.092 0.000 0.933 2 K CB -0.324 32.227 32.500 0.084 0.000 0.717 2 K HN 0.687 nan 8.250 nan 0.000 0.442 3 Y N 0.974 121.294 120.300 0.033 0.000 2.114 3 Y HA -0.195 4.353 4.550 -0.003 0.000 0.284 3 Y C 1.820 177.745 175.900 0.041 0.000 1.143 3 Y CA 1.040 59.170 58.100 0.049 0.000 1.135 3 Y CB -0.675 37.829 38.460 0.073 0.000 0.980 3 Y HN -0.195 nan 8.280 nan 0.000 0.499 4 V N 0.905 120.785 119.914 -0.055 0.000 2.287 4 V HA -0.317 3.802 4.120 -0.002 0.000 0.248 4 V C 2.170 178.208 176.094 -0.094 0.000 1.053 4 V CA 2.328 64.517 62.300 -0.184 0.000 1.027 4 V CB -0.718 31.019 31.823 -0.143 0.000 0.646 4 V HN 0.323 nan 8.190 nan 0.000 0.447 5 D N -0.500 119.886 120.400 -0.023 0.000 2.144 5 D HA -0.160 4.479 4.640 -0.002 0.000 0.199 5 D C 2.272 178.573 176.300 0.001 0.000 0.984 5 D CA 1.255 55.245 54.000 -0.017 0.000 0.834 5 D CB -0.306 40.496 40.800 0.002 0.000 0.955 5 D HN 0.393 nan 8.370 nan 0.000 0.465 6 R N 0.731 121.257 120.500 0.043 0.000 2.081 6 R HA -0.100 4.239 4.340 -0.002 0.000 0.235 6 R C 1.964 178.294 176.300 0.049 0.000 1.131 6 R CA 1.013 57.153 56.100 0.066 0.000 0.960 6 R CB -0.179 30.203 30.300 0.137 0.000 0.856 6 R HN 0.009 nan 8.270 nan 0.000 0.436 7 V N 1.309 121.233 119.914 0.017 0.000 2.427 7 V HA -0.230 3.888 4.120 -0.002 0.000 0.248 7 V C 2.356 178.441 176.094 -0.015 0.000 1.051 7 V CA 1.749 64.051 62.300 0.003 0.000 1.048 7 V CB -0.352 31.423 31.823 -0.080 0.000 0.666 7 V HN 0.338 nan 8.190 nan 0.000 0.456 8 I N 0.637 121.175 120.570 -0.054 0.000 2.226 8 I HA -0.243 3.926 4.170 -0.002 0.000 0.245 8 I C 2.703 178.798 176.117 -0.037 0.000 1.100 8 I CA 1.533 62.790 61.300 -0.071 0.000 1.374 8 I CB -0.650 37.294 38.000 -0.092 0.000 1.057 8 I HN 0.296 nan 8.210 nan 0.000 0.413 9 A N 0.533 123.342 122.820 -0.018 0.000 1.902 9 A HA -0.276 4.042 4.320 -0.002 0.000 0.217 9 A C 2.334 179.923 177.584 0.008 0.000 1.181 9 A CA 2.072 54.105 52.037 -0.006 0.000 0.623 9 A CB -0.656 18.346 19.000 0.003 0.000 0.818 9 A HN 0.561 nan 8.150 nan 0.000 0.443 10 E N -0.247 119.969 120.200 0.026 0.000 2.107 10 E HA -0.105 4.244 4.350 -0.002 0.000 0.191 10 E C 1.798 178.430 176.600 0.054 0.000 0.982 10 E CA 1.257 57.679 56.400 0.037 0.000 0.809 10 E CB -0.144 29.594 29.700 0.062 0.000 0.756 10 E HN 0.280 nan 8.360 nan 0.000 0.459 11 V N 1.488 121.458 119.914 0.093 0.000 2.295 11 V HA -0.259 3.860 4.120 -0.002 0.000 0.246 11 V C 2.276 178.461 176.094 0.152 0.000 1.049 11 V CA 2.252 64.672 62.300 0.200 0.000 1.024 11 V CB -0.534 31.335 31.823 0.077 0.000 0.648 11 V HN 0.334 nan 8.190 nan 0.000 0.447 12 E N -0.516 119.709 120.200 0.041 0.000 2.118 12 E HA -0.293 4.056 4.350 -0.002 0.000 0.195 12 E C 2.247 178.858 176.600 0.018 0.000 0.992 12 E CA 1.502 57.913 56.400 0.017 0.000 0.804 12 E CB -0.021 29.670 29.700 -0.015 0.000 0.741 12 E HN 0.394 nan 8.360 nan 0.000 0.458 13 K N 0.619 121.017 120.400 -0.003 0.000 2.044 13 K HA -0.025 4.293 4.320 -0.002 0.000 0.204 13 K C 1.944 178.498 176.600 -0.077 0.000 1.049 13 K CA 0.864 57.135 56.287 -0.028 0.000 0.945 13 K CB 0.127 32.610 32.500 -0.028 0.000 0.724 13 K HN -0.154 nan 8.250 nan 0.000 0.440 14 K N -0.776 119.530 120.400 -0.156 0.000 2.155 14 K HA -0.062 4.257 4.320 -0.002 0.000 0.203 14 K C 0.241 176.522 176.600 -0.531 0.000 1.052 14 K CA 1.100 57.144 56.287 -0.405 0.000 0.948 14 K CB 0.223 32.355 32.500 -0.613 0.000 0.728 14 K HN 0.148 nan 8.250 nan 0.000 0.448 15 Y N -0.322 120.029 120.300 0.084 0.000 2.774 15 Y HA 0.293 4.841 4.550 -0.002 0.000 0.305 15 Y C 1.137 177.087 175.900 0.084 0.000 1.067 15 Y CA -0.412 57.758 58.100 0.116 0.000 1.304 15 Y CB 0.135 38.747 38.460 0.252 0.000 1.209 15 Y HN 0.023 nan 8.280 nan 0.000 0.543 16 A N 0.370 123.250 122.820 0.100 0.000 1.958 16 A HA -0.280 4.039 4.320 -0.002 0.000 0.221 16 A C 1.773 179.403 177.584 0.078 0.000 1.178 16 A CA 2.376 54.452 52.037 0.065 0.000 0.642 16 A CB -0.452 18.563 19.000 0.024 0.000 0.816 16 A HN 0.549 nan 8.150 nan 0.000 0.453 17 D N -0.266 120.190 120.400 0.092 0.000 2.352 17 D HA 0.011 4.650 4.640 -0.002 0.000 0.232 17 D C 0.109 176.476 176.300 0.110 0.000 1.055 17 D CA 0.481 54.532 54.000 0.085 0.000 0.891 17 D CB -0.353 40.490 40.800 0.072 0.000 0.897 17 D HN 0.623 nan 8.370 nan 0.000 0.529 18 E N 0.775 121.071 120.200 0.159 0.000 3.568 18 E HA 0.130 4.478 4.350 -0.002 0.000 0.213 18 E C -1.848 174.843 176.600 0.153 0.000 1.197 18 E CA -1.643 54.863 56.400 0.177 0.000 1.126 18 E CB 1.522 31.377 29.700 0.258 0.000 1.285 18 E HN 0.029 nan 8.360 nan 0.000 0.418 19 P HA -0.222 nan 4.420 nan 0.000 0.215 19 P C 0.833 178.109 177.300 -0.041 0.000 1.157 19 P CA 1.352 64.458 63.100 0.009 0.000 0.874 19 P CB 0.447 32.140 31.700 -0.012 0.000 0.790 20 E N -1.017 119.161 120.200 -0.037 0.000 2.110 20 E HA -0.161 4.188 4.350 -0.002 0.000 0.193 20 E C 1.844 178.364 176.600 -0.133 0.000 0.988 20 E CA 0.894 57.181 56.400 -0.188 0.000 0.804 20 E CB -1.135 28.479 29.700 -0.143 0.000 0.745 20 E HN 0.229 nan 8.360 nan 0.000 0.458 21 F N 0.616 120.534 119.950 -0.053 0.000 2.113 21 F HA -0.163 4.363 4.527 -0.001 0.000 0.297 21 F C 1.970 177.695 175.800 -0.126 0.000 1.103 21 F CA 0.897 58.880 58.000 -0.028 0.000 1.248 21 F CB -0.489 38.500 39.000 -0.019 0.000 0.999 21 F HN -0.154 nan 8.300 nan 0.000 0.475 22 V N 0.814 120.574 119.914 -0.258 0.000 2.332 22 V HA -0.357 3.762 4.120 -0.002 0.000 0.248 22 V C 2.420 178.313 176.094 -0.335 0.000 1.055 22 V CA 2.392 64.489 62.300 -0.339 0.000 1.038 22 V CB -0.888 30.869 31.823 -0.110 0.000 0.651 22 V HN 0.427 nan 8.190 nan 0.000 0.450 23 Q N -0.580 119.065 119.800 -0.258 0.000 2.084 23 Q HA -0.186 4.153 4.340 -0.002 0.000 0.202 23 Q C 2.358 178.195 176.000 -0.272 0.000 0.978 23 Q CA 2.073 57.732 55.803 -0.239 0.000 0.844 23 Q CB -0.392 28.206 28.738 -0.233 0.000 0.898 23 Q HN 0.651 nan 8.270 nan 0.000 0.426 24 T N 0.643 115.015 114.554 -0.304 0.000 2.746 24 T HA -0.107 4.242 4.350 -0.002 0.000 0.267 24 T C 2.051 176.578 174.700 -0.289 0.000 1.039 24 T CA 1.151 63.128 62.100 -0.206 0.000 1.142 24 T CB -0.220 68.654 68.868 0.010 0.000 0.866 24 T HN 0.041 nan 8.240 nan 0.000 0.444 25 V N 1.470 121.033 119.914 -0.585 0.000 2.343 25 V HA -0.198 3.921 4.120 -0.002 0.000 0.247 25 V C 2.551 178.435 176.094 -0.350 0.000 1.051 25 V CA 2.053 63.947 62.300 -0.677 0.000 1.036 25 V CB -0.560 30.702 31.823 -0.935 0.000 0.654 25 V HN 0.575 nan 8.190 nan 0.000 0.451 26 E N 0.158 120.175 120.200 -0.305 0.000 2.072 26 E HA -0.273 4.076 4.350 -0.002 0.000 0.191 26 E C 2.306 178.798 176.600 -0.179 0.000 0.985 26 E CA 1.452 57.725 56.400 -0.211 0.000 0.801 26 E CB -0.231 29.361 29.700 -0.181 0.000 0.750 26 E HN 0.709 nan 8.360 nan 0.000 0.452 27 E N 0.448 120.541 120.200 -0.178 0.000 2.077 27 E HA -0.165 4.184 4.350 -0.002 0.000 0.193 27 E C 2.088 178.590 176.600 -0.163 0.000 0.989 27 E CA 1.520 57.829 56.400 -0.151 0.000 0.800 27 E CB 0.062 29.682 29.700 -0.134 0.000 0.746 27 E HN 0.255 nan 8.360 nan 0.000 0.452 28 V N 1.675 121.484 119.914 -0.176 0.000 2.346 28 V HA -0.200 3.918 4.120 -0.002 0.000 0.244 28 V C 2.661 178.613 176.094 -0.237 0.000 1.037 28 V CA 1.178 63.332 62.300 -0.244 0.000 1.029 28 V CB -0.431 31.202 31.823 -0.317 0.000 0.663 28 V HN 0.309 nan 8.190 nan 0.000 0.454 29 L N 0.961 122.074 121.223 -0.184 0.000 2.083 29 L HA -0.160 4.178 4.340 -0.002 0.000 0.209 29 L C 2.771 179.521 176.870 -0.200 0.000 1.083 29 L CA 2.010 56.733 54.840 -0.195 0.000 0.752 29 L CB -0.835 41.124 42.059 -0.166 0.000 0.899 29 L HN 0.610 nan 8.230 nan 0.000 0.433 30 S N -0.473 115.126 115.700 -0.169 0.000 2.399 30 S HA -0.169 4.300 4.470 -0.002 0.000 0.231 30 S C 2.027 176.541 174.600 -0.143 0.000 1.022 30 S CA 1.251 59.367 58.200 -0.141 0.000 0.983 30 S CB -0.506 62.621 63.200 -0.121 0.000 0.803 30 S HN 0.545 nan 8.310 nan 0.000 0.480 31 S N 1.114 116.715 115.700 -0.163 0.000 2.561 31 S HA 0.240 4.709 4.470 -0.002 0.000 0.225 31 S C 1.439 175.925 174.600 -0.190 0.000 0.977 31 S CA 0.183 58.290 58.200 -0.156 0.000 0.926 31 S CB -0.648 62.465 63.200 -0.144 0.000 0.769 31 S HN 0.578 nan 8.310 nan 0.000 0.533 32 L N 0.860 121.935 121.223 -0.247 0.000 2.607 32 L HA 0.327 4.665 4.340 -0.002 0.000 0.228 32 L C 2.566 179.285 176.870 -0.251 0.000 1.123 32 L CA 0.230 54.870 54.840 -0.333 0.000 0.890 32 L CB -0.748 40.977 42.059 -0.557 0.000 1.103 32 L HN 0.453 nan 8.230 nan 0.000 0.468 33 G N 2.078 110.779 108.800 -0.164 0.000 2.574 33 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.220 33 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.220 33 G C -0.668 174.201 174.900 -0.053 0.000 1.173 33 G CA 0.943 45.990 45.100 -0.087 0.000 0.772 33 G HN 0.283 nan 8.290 nan 0.000 0.585 34 P HA -0.047 nan 4.420 nan 0.000 0.215 34 P C 2.158 179.448 177.300 -0.017 0.000 1.153 34 P CA 1.032 64.131 63.100 -0.002 0.000 0.853 34 P CB -0.193 31.517 31.700 0.016 0.000 0.788 35 V N -0.592 119.184 119.914 -0.230 0.000 2.307 35 V HA -0.168 3.950 4.120 -0.002 0.000 0.245 35 V C 2.543 178.786 176.094 0.249 0.000 1.045 35 V CA 1.599 63.837 62.300 -0.104 0.000 1.024 35 V CB -1.276 30.422 31.823 -0.209 0.000 0.651 35 V HN -0.051 nan 8.190 nan 0.000 0.449 36 V N 0.283 120.289 119.914 0.152 0.000 2.407 36 V HA -0.242 3.877 4.120 -0.002 0.000 0.248 36 V C 2.258 178.483 176.094 0.219 0.000 1.055 36 V CA 2.104 64.579 62.300 0.291 0.000 1.049 36 V CB -0.684 31.253 31.823 0.191 0.000 0.662 36 V HN 0.542 nan 8.190 nan 0.000 0.455 37 D N 0.458 120.941 120.400 0.138 0.000 2.219 37 D HA -0.067 4.571 4.640 -0.002 0.000 0.205 37 D C 2.061 178.389 176.300 0.047 0.000 0.970 37 D CA 1.436 55.493 54.000 0.095 0.000 0.851 37 D CB -0.156 40.688 40.800 0.074 0.000 0.943 37 D HN 0.466 nan 8.370 nan 0.000 0.488 38 A N -0.139 122.715 122.820 0.055 0.000 2.206 38 A HA -0.072 4.247 4.320 -0.002 0.000 0.211 38 A C 0.401 177.726 177.584 -0.431 0.000 1.158 38 A CA 0.593 52.570 52.037 -0.099 0.000 0.761 38 A CB -0.131 18.869 19.000 -0.000 0.000 0.801 38 A HN 0.231 nan 8.150 nan 0.000 0.473 39 H N -1.137 117.845 119.070 -0.146 0.000 2.488 39 H HA 0.183 4.739 4.556 -0.002 0.000 0.237 39 H C -2.296 172.840 175.328 -0.321 0.000 1.395 39 H CA -1.432 54.370 56.048 -0.411 0.000 1.491 39 H CB 0.933 29.986 29.762 -1.181 0.000 1.567 39 H HN 0.186 nan 8.280 nan 0.000 0.508 40 P HA -0.198 nan 4.420 nan 0.000 0.219 40 P C 1.730 179.039 177.300 0.014 0.000 1.146 40 P CA 1.092 64.183 63.100 -0.016 0.000 0.808 40 P CB 0.398 32.082 31.700 -0.027 0.000 0.779 41 E N -0.870 119.339 120.200 0.015 0.000 2.204 41 E HA -0.227 4.122 4.350 -0.002 0.000 0.195 41 E C 1.409 178.159 176.600 0.250 0.000 0.990 41 E CA 1.294 57.754 56.400 0.100 0.000 0.821 41 E CB -1.230 28.539 29.700 0.116 0.000 0.750 41 E HN 0.249 nan 8.360 nan 0.000 0.477 42 Y N 1.838 122.250 120.300 0.186 0.000 2.165 42 Y HA -0.146 4.403 4.550 -0.001 0.000 0.286 42 Y C 2.453 178.464 175.900 0.185 0.000 1.155 42 Y CA 1.188 59.426 58.100 0.231 0.000 1.164 42 Y CB -1.008 37.674 38.460 0.370 0.000 0.978 42 Y HN 0.254 nan 8.280 nan 0.000 0.513 43 E N 0.455 120.767 120.200 0.185 0.000 2.204 43 E HA -0.190 4.159 4.350 -0.002 0.000 0.194 43 E C 1.610 178.149 176.600 -0.101 0.000 0.989 43 E CA 1.062 57.284 56.400 -0.297 0.000 0.824 43 E CB -0.013 29.197 29.700 -0.817 0.000 0.756 43 E HN 0.568 nan 8.360 nan 0.000 0.477 44 E N -0.168 120.036 120.200 0.005 0.000 2.204 44 E HA -0.130 4.218 4.350 -0.002 0.000 0.194 44 E C 1.681 178.318 176.600 0.061 0.000 0.989 44 E CA 1.266 57.677 56.400 0.019 0.000 0.824 44 E CB 0.322 30.044 29.700 0.036 0.000 0.756 44 E HN 0.300 nan 8.360 nan 0.000 0.477 45 V N -2.871 117.110 119.914 0.112 0.000 3.342 45 V HA 0.536 4.655 4.120 -0.002 0.000 0.322 45 V C 0.699 176.879 176.094 0.144 0.000 1.370 45 V CA -0.011 62.360 62.300 0.118 0.000 1.170 45 V CB -0.296 31.600 31.823 0.122 0.000 1.101 45 V HN 0.128 nan 8.190 nan 0.000 0.442 46 A N 0.319 123.237 122.820 0.163 0.000 2.687 46 A HA -0.250 4.069 4.320 -0.002 0.000 0.299 46 A C 1.085 178.829 177.584 0.266 0.000 1.497 46 A CA 1.264 53.438 52.037 0.228 0.000 0.751 46 A CB -2.033 17.073 19.000 0.176 0.000 1.048 46 A HN 1.003 nan 8.150 nan 0.000 0.464 47 L N -0.689 120.711 121.223 0.295 0.000 2.012 47 L HA -0.124 4.215 4.340 -0.002 0.000 0.210 47 L C 2.298 179.304 176.870 0.226 0.000 1.073 47 L CA 2.675 57.641 54.840 0.211 0.000 0.748 47 L CB -0.314 41.815 42.059 0.116 0.000 0.891 47 L HN 0.655 nan 8.230 nan 0.000 0.431 48 L N -1.017 120.369 121.223 0.273 0.000 2.093 48 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 48 L C 2.468 179.452 176.870 0.189 0.000 1.085 48 L CA 1.063 55.997 54.840 0.158 0.000 0.755 48 L CB -0.604 41.376 42.059 -0.132 0.000 0.904 48 L HN 0.268 nan 8.230 nan 0.000 0.435 49 E N 0.008 120.346 120.200 0.230 0.000 2.077 49 E HA -0.170 4.178 4.350 -0.002 0.000 0.193 49 E C 2.291 179.028 176.600 0.228 0.000 0.989 49 E CA 0.950 57.483 56.400 0.222 0.000 0.800 49 E CB -0.080 29.754 29.700 0.224 0.000 0.746 49 E HN 0.285 nan 8.360 nan 0.000 0.452 50 R N -0.022 120.611 120.500 0.222 0.000 2.073 50 R HA -0.058 4.281 4.340 -0.002 0.000 0.234 50 R C 2.405 178.857 176.300 0.252 0.000 1.134 50 R CA 1.613 57.844 56.100 0.219 0.000 0.952 50 R CB -0.343 30.076 30.300 0.198 0.000 0.850 50 R HN 0.257 nan 8.270 nan 0.000 0.433 51 M N 0.645 120.404 119.600 0.266 0.000 2.195 51 M HA -0.141 4.337 4.480 -0.002 0.000 0.260 51 M C 2.211 178.837 176.300 0.544 0.000 1.066 51 M CA 1.470 56.975 55.300 0.343 0.000 1.089 51 M CB -0.271 32.520 32.600 0.318 0.000 1.377 51 M HN 0.120 nan 8.290 nan 0.000 0.411 52 V N -2.332 117.859 119.914 0.462 0.000 3.573 52 V HA 0.183 4.302 4.120 -0.002 0.000 0.270 52 V C 0.843 177.266 176.094 0.547 0.000 1.221 52 V CA 0.354 62.968 62.300 0.525 0.000 1.163 52 V CB -0.724 31.261 31.823 0.270 0.000 0.847 52 V HN 0.238 nan 8.190 nan 0.000 0.468 53 I N 2.489 123.273 120.570 0.358 0.000 2.362 53 I HA 0.461 4.630 4.170 -0.002 0.000 0.289 53 I C -2.394 173.609 176.117 -0.191 0.000 0.994 53 I CA -2.324 59.019 61.300 0.072 0.000 1.158 53 I CB 2.111 40.177 38.000 0.111 0.000 1.315 53 I HN 0.061 nan 8.210 nan 0.000 0.451 54 P HA 0.076 nan 4.420 nan 0.000 0.269 54 P C 0.283 177.259 177.300 -0.540 0.000 1.209 54 P CA -0.019 62.418 63.100 -1.106 0.000 0.776 54 P CB 0.737 31.656 31.700 -1.302 0.000 0.876 55 E N 1.015 120.883 120.200 -0.552 0.000 2.058 55 E HA -0.165 4.184 4.350 -0.002 0.000 0.194 55 E C 0.847 177.101 176.600 -0.577 0.000 0.997 55 E CA 1.282 57.187 56.400 -0.825 0.000 0.801 55 E CB 0.106 29.029 29.700 -1.296 0.000 0.746 55 E HN 0.340 nan 8.360 nan 0.000 0.450 56 R N -0.137 120.068 120.500 -0.492 0.000 2.584 56 R HA 0.387 4.726 4.340 -0.002 0.000 0.276 56 R C -1.985 174.116 176.300 -0.333 0.000 1.046 56 R CA -0.370 55.542 56.100 -0.312 0.000 0.906 56 R CB 1.973 32.113 30.300 -0.267 0.000 1.215 56 R HN -0.119 nan 8.270 nan 0.000 0.449 57 V N 5.495 125.269 119.914 -0.234 0.000 2.656 57 V HA 0.568 4.686 4.120 -0.002 0.000 0.307 57 V C -0.577 175.423 176.094 -0.156 0.000 1.051 57 V CA -0.690 61.491 62.300 -0.198 0.000 0.893 57 V CB 1.996 33.720 31.823 -0.165 0.000 0.999 57 V HN 0.610 nan 8.190 nan 0.000 0.426 58 I N 3.845 124.328 120.570 -0.144 0.000 2.498 58 I HA 0.521 4.689 4.170 -0.002 0.000 0.290 58 I C -0.204 175.889 176.117 -0.040 0.000 1.032 58 I CA -0.176 61.030 61.300 -0.157 0.000 1.073 58 I CB 2.020 39.784 38.000 -0.395 0.000 1.251 58 I HN 0.580 nan 8.210 nan 0.000 0.426 59 E N 5.789 125.958 120.200 -0.053 0.000 2.256 59 E HA 0.734 5.083 4.350 -0.002 0.000 0.267 59 E C -1.535 175.043 176.600 -0.036 0.000 0.892 59 E CA -0.736 55.530 56.400 -0.224 0.000 0.775 59 E CB 2.679 32.200 29.700 -0.298 0.000 1.207 59 E HN 0.407 nan 8.360 nan 0.000 0.420 60 F N -1.392 118.411 119.950 -0.244 0.000 2.668 60 F HA 0.515 5.046 4.527 0.006 0.000 0.309 60 F C -0.612 175.135 175.800 -0.088 0.000 1.117 60 F CA -1.408 56.507 58.000 -0.141 0.000 0.951 60 F CB 0.840 39.768 39.000 -0.120 0.000 1.323 60 F HN 0.195 nan 8.300 nan 0.000 0.451 61 R N 0.961 121.536 120.500 0.125 0.000 2.543 61 R HA 0.653 4.992 4.340 -0.002 0.000 0.277 61 R C -1.564 174.842 176.300 0.176 0.000 1.074 61 R CA -0.320 55.835 56.100 0.092 0.000 1.076 61 R CB 0.990 31.346 30.300 0.092 0.000 0.993 61 R HN 0.708 nan 8.270 nan 0.000 0.459 62 V N 6.941 126.963 119.914 0.180 0.000 2.380 62 V HA 0.290 4.409 4.120 -0.002 0.000 0.268 62 V C -2.356 173.947 176.094 0.349 0.000 1.008 62 V CA -1.711 60.736 62.300 0.245 0.000 0.823 62 V CB 1.215 33.176 31.823 0.230 0.000 1.053 62 V HN 0.817 nan 8.190 nan 0.000 0.446 63 P HA 0.443 nan 4.420 nan 0.000 0.282 63 P C -0.792 176.730 177.300 0.371 0.000 1.249 63 P CA -0.184 63.057 63.100 0.236 0.000 0.806 63 P CB 1.012 32.779 31.700 0.112 0.000 0.984 64 W N 1.226 122.613 121.300 0.145 0.000 3.066 64 W HA 0.496 5.155 4.660 -0.003 0.000 0.330 64 W C -1.573 175.054 176.519 0.179 0.000 1.253 64 W CA -0.900 56.527 57.345 0.137 0.000 1.187 64 W CB 0.912 30.473 29.460 0.169 0.000 1.434 64 W HN 0.458 nan 8.180 nan 0.000 0.572 65 E N 1.563 121.954 120.200 0.317 0.000 2.199 65 E HA 0.349 4.697 4.350 -0.002 0.000 0.269 65 E C -0.473 176.286 176.600 0.265 0.000 0.899 65 E CA -0.555 55.910 56.400 0.109 0.000 0.772 65 E CB 2.000 31.749 29.700 0.082 0.000 1.155 65 E HN 0.289 nan 8.360 nan 0.000 0.408 66 D N 2.700 123.180 120.400 0.134 0.000 2.433 66 D HA 0.043 4.682 4.640 -0.002 0.000 0.255 66 D C 0.282 176.698 176.300 0.193 0.000 1.226 66 D CA -0.421 53.740 54.000 0.269 0.000 1.015 66 D CB 0.499 41.420 40.800 0.201 0.000 1.091 66 D HN 0.359 nan 8.370 nan 0.000 0.527 67 D N -1.055 119.454 120.400 0.181 0.000 2.265 67 D HA -0.126 4.512 4.640 -0.002 0.000 0.208 67 D C 0.762 177.113 176.300 0.086 0.000 0.977 67 D CA 1.003 55.075 54.000 0.120 0.000 0.871 67 D CB -0.365 40.499 40.800 0.106 0.000 0.925 67 D HN 0.490 nan 8.370 nan 0.000 0.485 68 N N -0.910 117.840 118.700 0.083 0.000 2.336 68 N HA 0.190 4.928 4.740 -0.002 0.000 0.189 68 N C 1.086 176.618 175.510 0.037 0.000 1.113 68 N CA 0.415 53.497 53.050 0.054 0.000 0.858 68 N CB 0.960 39.478 38.487 0.051 0.000 0.970 68 N HN 0.115 nan 8.380 nan 0.000 0.471 69 G N 1.455 110.280 108.800 0.043 0.000 2.157 69 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.248 69 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.248 69 G C 0.090 174.975 174.900 -0.024 0.000 0.979 69 G CA 0.016 45.126 45.100 0.016 0.000 0.650 69 G HN 0.397 nan 8.290 nan 0.000 0.529 70 K N 0.628 121.008 120.400 -0.034 0.000 2.218 70 K HA 0.572 4.891 4.320 -0.002 0.000 0.276 70 K C 0.299 176.750 176.600 -0.248 0.000 1.022 70 K CA -0.612 55.591 56.287 -0.141 0.000 0.946 70 K CB 1.057 33.470 32.500 -0.145 0.000 1.000 70 K HN 0.026 nan 8.250 nan 0.000 0.468 71 V N 5.618 125.333 119.914 -0.331 0.000 2.406 71 V HA 0.176 4.295 4.120 -0.002 0.000 0.272 71 V C -0.056 175.651 176.094 -0.646 0.000 1.043 71 V CA -0.468 61.611 62.300 -0.368 0.000 0.915 71 V CB 0.659 32.359 31.823 -0.204 0.000 0.988 71 V HN 0.776 nan 8.190 nan 0.000 0.466 72 H N 2.965 121.652 119.070 -0.637 0.000 2.573 72 H HA 0.683 5.237 4.556 -0.003 0.000 0.351 72 H C -0.983 174.124 175.328 -0.369 0.000 1.163 72 H CA -0.613 55.073 56.048 -0.603 0.000 1.205 72 H CB 2.493 31.649 29.762 -1.009 0.000 1.605 72 H HN 0.406 nan 8.280 nan 0.000 0.525 73 V N 2.658 122.597 119.914 0.042 0.000 2.531 73 V HA 0.260 4.379 4.120 -0.002 0.000 0.301 73 V C -0.337 175.926 176.094 0.280 0.000 1.034 73 V CA -0.787 61.611 62.300 0.164 0.000 0.865 73 V CB 1.519 33.390 31.823 0.080 0.000 0.995 73 V HN 0.750 nan 8.190 nan 0.000 0.424 74 N N 1.288 120.223 118.700 0.392 0.000 2.701 74 N HA 0.751 5.489 4.740 -0.002 0.000 0.290 74 N C -0.860 174.766 175.510 0.192 0.000 1.338 74 N CA -0.682 52.562 53.050 0.324 0.000 0.799 74 N CB 1.969 40.716 38.487 0.434 0.000 1.491 74 N HN 0.645 nan 8.380 nan 0.000 0.540 75 T N -0.445 114.174 114.554 0.108 0.000 2.841 75 T HA 0.689 5.037 4.350 -0.002 0.000 0.283 75 T C -0.287 174.281 174.700 -0.220 0.000 1.000 75 T CA -0.749 61.284 62.100 -0.112 0.000 0.977 75 T CB 1.367 70.158 68.868 -0.129 0.000 0.979 75 T HN 0.527 nan 8.240 nan 0.000 0.446 76 G N 1.378 109.761 108.800 -0.694 0.000 2.420 76 G HA2 0.682 4.641 3.960 -0.002 0.000 0.331 76 G HA3 0.682 4.641 3.960 -0.002 0.000 0.331 76 G C -1.825 172.384 174.900 -1.151 0.000 1.168 76 G CA -0.438 44.140 45.100 -0.870 0.000 0.936 76 G HN 0.587 nan 8.290 nan 0.000 0.479 77 Y N -0.187 119.987 120.300 -0.210 0.000 2.545 77 Y HA 0.758 5.307 4.550 -0.002 0.000 0.348 77 Y C 0.193 176.159 175.900 0.109 0.000 1.002 77 Y CA -1.028 57.041 58.100 -0.053 0.000 1.039 77 Y CB 3.051 41.516 38.460 0.010 0.000 1.271 77 Y HN 0.596 nan 8.280 nan 0.000 0.467 78 R N 0.966 121.597 120.500 0.217 0.000 2.508 78 R HA 0.660 4.998 4.340 -0.002 0.000 0.283 78 R C -2.559 173.738 176.300 -0.005 0.000 1.120 78 R CA -0.503 55.674 56.100 0.129 0.000 0.958 78 R CB 1.347 31.701 30.300 0.090 0.000 1.215 78 R HN 0.498 nan 8.270 nan 0.000 0.427 79 V N 5.759 125.654 119.914 -0.030 0.000 2.328 79 V HA 0.362 4.481 4.120 -0.002 0.000 0.278 79 V C -0.241 175.727 176.094 -0.211 0.000 1.021 79 V CA -0.490 61.726 62.300 -0.139 0.000 0.838 79 V CB 1.527 33.298 31.823 -0.086 0.000 0.999 79 V HN 0.695 nan 8.190 nan 0.000 0.447 80 Q N 3.879 123.428 119.800 -0.418 0.000 2.571 80 Q HA 0.284 4.623 4.340 -0.002 0.000 0.222 80 Q C 0.231 175.895 176.000 -0.559 0.000 1.167 80 Q CA -0.340 55.008 55.803 -0.758 0.000 0.966 80 Q CB 0.734 28.594 28.738 -1.463 0.000 1.274 80 Q HN 0.759 nan 8.270 nan 0.000 0.552 81 F N 1.355 121.148 119.950 -0.261 0.000 2.118 81 F HA 0.044 4.570 4.527 -0.001 0.000 0.293 81 F C 0.738 176.490 175.800 -0.080 0.000 1.102 81 F CA 0.928 58.850 58.000 -0.130 0.000 1.247 81 F CB 0.591 39.578 39.000 -0.023 0.000 1.017 81 F HN 0.392 nan 8.300 nan 0.000 0.475 82 N N -1.103 117.780 118.700 0.306 0.000 2.455 82 N HA 0.259 4.998 4.740 -0.002 0.000 0.285 82 N C -0.380 175.199 175.510 0.116 0.000 1.080 82 N CA 0.364 53.510 53.050 0.160 0.000 0.932 82 N CB 1.647 40.161 38.487 0.045 0.000 1.610 82 N HN 0.141 nan 8.380 nan 0.000 0.493 83 G N 1.058 109.829 108.800 -0.048 0.000 4.100 83 G HA2 0.369 4.328 3.960 -0.002 0.000 0.294 83 G HA3 0.369 4.328 3.960 -0.002 0.000 0.294 83 G C 0.916 175.688 174.900 -0.213 0.000 1.040 83 G CA 0.353 45.238 45.100 -0.359 0.000 0.829 83 G HN 0.614 nan 8.290 nan 0.000 0.505 84 A N 0.940 123.686 122.820 -0.123 0.000 1.969 84 A HA 0.100 4.419 4.320 -0.002 0.000 0.218 84 A C 2.025 179.553 177.584 -0.093 0.000 1.169 84 A CA 1.481 53.471 52.037 -0.079 0.000 0.635 84 A CB -0.249 18.705 19.000 -0.078 0.000 0.810 84 A HN 0.909 nan 8.150 nan 0.000 0.445 85 I N -5.581 114.918 120.570 -0.118 0.000 4.154 85 I HA 0.594 4.763 4.170 -0.002 0.000 0.334 85 I C 0.532 176.591 176.117 -0.096 0.000 1.371 85 I CA 0.229 61.469 61.300 -0.100 0.000 1.110 85 I CB 0.472 38.409 38.000 -0.106 0.000 1.085 85 I HN 0.202 nan 8.210 nan 0.000 0.398 86 G N 1.117 109.841 108.800 -0.128 0.000 2.349 86 G HA2 0.390 4.349 3.960 -0.002 0.000 0.294 86 G HA3 0.390 4.349 3.960 -0.002 0.000 0.294 86 G C -3.372 171.413 174.900 -0.191 0.000 1.380 86 G CA -0.840 44.189 45.100 -0.118 0.000 0.811 86 G HN -0.151 nan 8.290 nan 0.000 0.519 87 P HA 0.288 nan 4.420 nan 0.000 0.269 87 P C -0.583 176.604 177.300 -0.189 0.000 1.215 87 P CA -0.132 62.842 63.100 -0.211 0.000 0.780 87 P CB 0.128 31.778 31.700 -0.084 0.000 0.898 88 Y N 0.628 120.910 120.300 -0.030 0.000 2.683 88 Y HA 0.243 4.789 4.550 -0.007 0.000 0.340 88 Y C 1.251 177.133 175.900 -0.031 0.000 1.245 88 Y CA 0.888 58.967 58.100 -0.035 0.000 1.485 88 Y CB 0.102 38.543 38.460 -0.031 0.000 1.328 88 Y HN 0.288 nan 8.280 nan 0.000 0.603 89 K N 0.554 121.032 120.400 0.130 0.000 2.543 89 K HA 0.758 5.076 4.320 -0.002 0.000 0.255 89 K C -0.935 175.685 176.600 0.033 0.000 0.934 89 K CA -0.172 56.144 56.287 0.048 0.000 0.810 89 K CB 2.006 34.505 32.500 -0.002 0.000 1.315 89 K HN 0.926 nan 8.250 nan 0.000 0.433 90 G N 0.820 109.629 108.800 0.014 0.000 2.358 90 G HA2 0.413 4.372 3.960 -0.002 0.000 0.301 90 G HA3 0.413 4.372 3.960 -0.002 0.000 0.301 90 G C -0.596 174.300 174.900 -0.005 0.000 1.539 90 G CA -0.370 44.728 45.100 -0.003 0.000 0.893 90 G HN 0.761 nan 8.290 nan 0.000 0.636 91 G N -1.238 107.544 108.800 -0.029 0.000 2.653 91 G HA2 0.577 4.536 3.960 -0.002 0.000 0.265 91 G HA3 0.577 4.536 3.960 -0.002 0.000 0.265 91 G C -0.159 174.730 174.900 -0.018 0.000 1.237 91 G CA -0.603 44.473 45.100 -0.039 0.000 0.946 91 G HN 0.764 nan 8.290 nan 0.000 0.522 92 L N -0.162 121.027 121.223 -0.058 0.000 2.341 92 L HA 0.555 4.894 4.340 -0.002 0.000 0.278 92 L C 0.276 177.045 176.870 -0.167 0.000 1.005 92 L CA -0.764 54.043 54.840 -0.055 0.000 0.818 92 L CB 2.091 44.093 42.059 -0.096 0.000 1.259 92 L HN 0.540 nan 8.230 nan 0.000 0.418 93 R N 2.764 123.239 120.500 -0.043 0.000 2.439 93 R HA 0.525 4.863 4.340 -0.002 0.000 0.310 93 R C -1.811 174.609 176.300 0.199 0.000 0.955 93 R CA -0.528 55.560 56.100 -0.021 0.000 0.853 93 R CB 1.132 31.433 30.300 0.001 0.000 1.171 93 R HN 0.288 nan 8.270 nan 0.000 0.449 94 F N 3.225 123.169 119.950 -0.010 0.000 2.375 94 F HA 0.689 5.213 4.527 -0.004 0.000 0.361 94 F C -0.060 175.718 175.800 -0.037 0.000 1.117 94 F CA -1.152 56.848 58.000 0.000 0.000 1.037 94 F CB 1.700 40.728 39.000 0.046 0.000 1.192 94 F HN 0.689 nan 8.300 nan 0.000 0.452 95 A N 5.265 128.164 122.820 0.132 0.000 2.594 95 A HA 0.649 4.967 4.320 -0.002 0.000 0.296 95 A C -2.379 175.211 177.584 0.011 0.000 1.061 95 A CA -1.141 50.915 52.037 0.031 0.000 0.689 95 A CB 1.710 20.728 19.000 0.030 0.000 1.280 95 A HN 0.276 nan 8.150 nan 0.000 0.406 96 P HA -0.099 nan 4.420 nan 0.000 0.228 96 P C 1.155 178.465 177.300 0.016 0.000 1.151 96 P CA 1.844 64.938 63.100 -0.010 0.000 0.770 96 P CB 0.066 31.748 31.700 -0.030 0.000 0.786 97 S N -1.751 113.958 115.700 0.015 0.000 2.528 97 S HA 0.043 4.512 4.470 -0.002 0.000 0.219 97 S C 0.957 175.564 174.600 0.011 0.000 0.985 97 S CA -0.241 57.971 58.200 0.019 0.000 0.914 97 S CB -1.181 62.033 63.200 0.022 0.000 0.776 97 S HN -0.116 nan 8.310 nan 0.000 0.526 98 V N 4.625 124.542 119.914 0.005 0.000 2.644 98 V HA 0.174 4.293 4.120 -0.002 0.000 0.305 98 V C 0.258 176.270 176.094 -0.135 0.000 1.053 98 V CA 0.401 62.668 62.300 -0.056 0.000 1.186 98 V CB -0.758 31.053 31.823 -0.020 0.000 0.895 98 V HN 0.847 nan 8.190 nan 0.000 0.490 99 N N 3.897 122.441 118.700 -0.261 0.000 3.204 99 N HA 0.270 5.008 4.740 -0.002 0.000 0.285 99 N C 0.105 175.317 175.510 -0.497 0.000 1.536 99 N CA -0.937 51.920 53.050 -0.321 0.000 0.832 99 N CB 0.897 39.346 38.487 -0.063 0.000 1.645 99 N HN 0.214 nan 8.380 nan 0.000 0.586 100 L N 0.216 121.268 121.223 -0.285 0.000 2.046 100 L HA -0.028 4.311 4.340 -0.002 0.000 0.208 100 L C 2.210 179.010 176.870 -0.117 0.000 1.077 100 L CA 2.186 56.917 54.840 -0.182 0.000 0.747 100 L CB -1.048 41.028 42.059 0.027 0.000 0.896 100 L HN 0.782 nan 8.230 nan 0.000 0.432 101 S N -0.593 115.087 115.700 -0.034 0.000 2.359 101 S HA -0.232 4.237 4.470 -0.002 0.000 0.223 101 S C 2.061 176.746 174.600 0.141 0.000 1.039 101 S CA 2.043 60.280 58.200 0.062 0.000 1.042 101 S CB -0.471 62.787 63.200 0.098 0.000 0.915 101 S HN 0.474 nan 8.310 nan 0.000 0.439 102 I N 1.373 122.003 120.570 0.101 0.000 2.286 102 I HA -0.177 3.992 4.170 -0.002 0.000 0.248 102 I C 2.537 178.668 176.117 0.024 0.000 1.115 102 I CA 1.039 62.461 61.300 0.203 0.000 1.392 102 I CB -0.249 37.812 38.000 0.102 0.000 1.065 102 I HN 0.357 nan 8.210 nan 0.000 0.418 103 M N 0.202 119.744 119.600 -0.097 0.000 2.117 103 M HA -0.215 4.264 4.480 -0.002 0.000 0.262 103 M C 2.240 178.534 176.300 -0.011 0.000 1.065 103 M CA 1.837 57.073 55.300 -0.106 0.000 1.114 103 M CB -1.059 31.445 32.600 -0.160 0.000 1.361 103 M HN 0.186 nan 8.290 nan 0.000 0.408 104 K N -0.259 120.149 120.400 0.015 0.000 2.097 104 K HA -0.151 4.168 4.320 -0.002 0.000 0.205 104 K C 1.868 178.689 176.600 0.368 0.000 1.050 104 K CA 1.389 57.751 56.287 0.124 0.000 0.938 104 K CB -0.451 31.851 32.500 -0.330 0.000 0.718 104 K HN 0.312 nan 8.250 nan 0.000 0.442 105 F N 1.306 121.408 119.950 0.253 0.000 2.146 105 F HA -0.084 4.442 4.527 -0.001 0.000 0.298 105 F C 1.580 177.501 175.800 0.202 0.000 1.096 105 F CA 1.128 59.303 58.000 0.291 0.000 1.275 105 F CB -0.514 38.596 39.000 0.182 0.000 1.008 105 F HN -0.154 nan 8.300 nan 0.000 0.480 106 L N 0.649 121.451 121.223 -0.701 0.000 2.156 106 L HA 0.009 4.348 4.340 -0.002 0.000 0.208 106 L C 2.844 179.606 176.870 -0.180 0.000 1.095 106 L CA 1.166 55.605 54.840 -0.669 0.000 0.770 106 L CB -1.379 40.333 42.059 -0.578 0.000 0.914 106 L HN 0.423 nan 8.230 nan 0.000 0.439 107 G N -0.564 108.231 108.800 -0.009 0.000 2.422 107 G HA2 -0.303 3.655 3.960 -0.002 0.000 0.218 107 G HA3 -0.303 3.655 3.960 -0.002 0.000 0.218 107 G C 1.478 176.394 174.900 0.027 0.000 1.140 107 G CA 0.325 45.500 45.100 0.126 0.000 0.775 107 G HN 0.290 nan 8.290 nan 0.000 0.545 108 F N 1.329 121.111 119.950 -0.280 0.000 2.146 108 F HA 0.063 4.588 4.527 -0.003 0.000 0.298 108 F C 2.614 178.360 175.800 -0.090 0.000 1.096 108 F CA 1.578 59.209 58.000 -0.614 0.000 1.275 108 F CB 0.083 38.824 39.000 -0.433 0.000 1.008 108 F HN 0.084 nan 8.300 nan 0.000 0.480 109 E N 0.018 120.279 120.200 0.101 0.000 2.110 109 E HA -0.280 4.069 4.350 -0.002 0.000 0.193 109 E C 2.095 178.704 176.600 0.015 0.000 0.988 109 E CA 1.293 57.734 56.400 0.068 0.000 0.804 109 E CB -0.338 29.409 29.700 0.079 0.000 0.745 109 E HN 0.458 nan 8.360 nan 0.000 0.458 110 Q N 0.646 120.421 119.800 -0.042 0.000 2.181 110 Q HA -0.119 4.220 4.340 -0.002 0.000 0.205 110 Q C 1.879 177.829 176.000 -0.084 0.000 0.980 110 Q CA 1.710 57.482 55.803 -0.053 0.000 0.862 110 Q CB -0.285 28.428 28.738 -0.042 0.000 0.905 110 Q HN 0.247 nan 8.270 nan 0.000 0.429 111 A N -0.653 122.071 122.820 -0.160 0.000 1.902 111 A HA -0.151 4.168 4.320 -0.002 0.000 0.217 111 A C 1.793 179.139 177.584 -0.398 0.000 1.181 111 A CA 1.488 53.346 52.037 -0.300 0.000 0.623 111 A CB -0.887 17.834 19.000 -0.465 0.000 0.818 111 A HN 0.477 nan 8.150 nan 0.000 0.443 112 F N -0.003 119.785 119.950 -0.270 0.000 2.186 112 F HA -0.060 4.467 4.527 -0.001 0.000 0.299 112 F C 2.261 177.987 175.800 -0.124 0.000 1.090 112 F CA 1.734 59.616 58.000 -0.198 0.000 1.307 112 F CB -0.220 38.648 39.000 -0.221 0.000 1.019 112 F HN 0.216 nan 8.300 nan 0.000 0.489 113 K N 0.519 120.945 120.400 0.044 0.000 2.025 113 K HA -0.172 4.147 4.320 -0.002 0.000 0.207 113 K C 1.635 178.217 176.600 -0.031 0.000 1.049 113 K CA 1.984 58.275 56.287 0.007 0.000 0.933 113 K CB -0.220 32.270 32.500 -0.016 0.000 0.714 113 K HN 0.032 nan 8.250 nan 0.000 0.438 114 D N 0.161 120.524 120.400 -0.063 0.000 2.149 114 D HA -0.154 4.485 4.640 -0.002 0.000 0.198 114 D C 1.928 178.181 176.300 -0.078 0.000 0.990 114 D CA 1.187 55.143 54.000 -0.074 0.000 0.839 114 D CB -0.412 40.340 40.800 -0.080 0.000 0.948 114 D HN 0.229 nan 8.370 nan 0.000 0.460 115 S N -0.173 115.461 115.700 -0.110 0.000 2.383 115 S HA -0.097 4.372 4.470 -0.002 0.000 0.229 115 S C 2.026 176.600 174.600 -0.044 0.000 1.030 115 S CA 0.586 58.722 58.200 -0.107 0.000 1.002 115 S CB -0.242 62.846 63.200 -0.187 0.000 0.829 115 S HN 0.208 nan 8.310 nan 0.000 0.467 116 L N 1.328 122.543 121.223 -0.013 0.000 2.201 116 L HA -0.063 4.276 4.340 -0.002 0.000 0.212 116 L C 2.802 179.687 176.870 0.025 0.000 1.105 116 L CA 1.538 56.392 54.840 0.023 0.000 0.775 116 L CB -1.006 41.079 42.059 0.044 0.000 0.913 116 L HN 0.543 nan 8.230 nan 0.000 0.440 117 T N -4.242 110.313 114.554 0.002 0.000 2.977 117 T HA -0.191 4.158 4.350 -0.002 0.000 0.271 117 T C 1.383 176.100 174.700 0.028 0.000 1.105 117 T CA 1.323 63.426 62.100 0.004 0.000 1.116 117 T CB -0.494 68.350 68.868 -0.041 0.000 0.878 117 T HN 0.562 nan 8.240 nan 0.000 0.509 118 T N -1.400 113.168 114.554 0.022 0.000 6.412 118 T HA -0.185 4.164 4.350 -0.002 0.000 0.279 118 T C 0.040 174.763 174.700 0.037 0.000 2.177 118 T CA 0.929 63.049 62.100 0.034 0.000 3.599 118 T CB -2.631 66.272 68.868 0.059 0.000 1.259 118 T HN 0.631 nan 8.240 nan 0.000 1.146 119 L N 1.347 122.585 121.223 0.024 0.000 2.416 119 L HA 0.593 4.932 4.340 -0.002 0.000 0.262 119 L C -1.844 175.025 176.870 -0.001 0.000 1.093 119 L CA -2.730 52.129 54.840 0.032 0.000 0.801 119 L CB 0.756 42.833 42.059 0.031 0.000 1.191 119 L HN -0.038 nan 8.230 nan 0.000 0.459 120 P HA 0.232 nan 4.420 nan 0.000 0.260 120 P C -1.040 176.236 177.300 -0.041 0.000 1.651 120 P CA 0.261 63.347 63.100 -0.023 0.000 1.139 120 P CB 0.238 31.932 31.700 -0.011 0.000 1.756 121 M N 1.674 121.239 119.600 -0.058 0.000 2.326 121 M HA 0.439 4.917 4.480 -0.002 0.000 0.292 121 M C 0.711 176.961 176.300 -0.083 0.000 1.081 121 M CA -0.490 54.771 55.300 -0.065 0.000 0.919 121 M CB 3.142 35.706 32.600 -0.059 0.000 1.634 121 M HN 0.164 nan 8.290 nan 0.000 0.451 122 G N 1.340 110.090 108.800 -0.084 0.000 2.509 122 G HA2 0.746 4.705 3.960 -0.002 0.000 0.269 122 G HA3 0.746 4.705 3.960 -0.002 0.000 0.269 122 G C -0.435 174.457 174.900 -0.013 0.000 1.416 122 G CA -0.511 44.544 45.100 -0.075 0.000 1.052 122 G HN 0.779 nan 8.290 nan 0.000 0.542 123 G N -1.599 107.238 108.800 0.062 0.000 2.643 123 G HA2 0.779 4.738 3.960 -0.002 0.000 0.305 123 G HA3 0.779 4.738 3.960 -0.002 0.000 0.305 123 G C -0.813 174.176 174.900 0.148 0.000 1.387 123 G CA 0.435 45.563 45.100 0.047 0.000 0.982 123 G HN 1.316 nan 8.290 nan 0.000 0.501 124 A N 1.576 124.456 122.820 0.101 0.000 2.602 124 A HA 0.963 5.282 4.320 -0.002 0.000 0.290 124 A C -1.178 176.438 177.584 0.055 0.000 1.114 124 A CA -0.823 51.265 52.037 0.084 0.000 0.683 124 A CB 2.421 21.450 19.000 0.048 0.000 1.281 124 A HN 0.857 nan 8.150 nan 0.000 0.416 125 K N -1.134 119.294 120.400 0.048 0.000 2.551 125 K HA 0.706 5.025 4.320 -0.002 0.000 0.269 125 K C -0.332 176.307 176.600 0.066 0.000 0.949 125 K CA 0.447 56.753 56.287 0.032 0.000 0.849 125 K CB 2.104 34.599 32.500 -0.009 0.000 1.411 125 K HN 1.727 nan 8.250 nan 0.000 0.432 126 G N -0.195 108.668 108.800 0.105 0.000 2.682 126 G HA2 0.765 4.724 3.960 -0.002 0.000 0.303 126 G HA3 0.765 4.724 3.960 -0.002 0.000 0.303 126 G C -0.643 174.419 174.900 0.271 0.000 1.341 126 G CA -0.248 44.982 45.100 0.217 0.000 0.784 126 G HN 1.052 nan 8.290 nan 0.000 0.497 127 G N -1.609 107.473 108.800 0.470 0.000 2.356 127 G HA2 0.568 4.527 3.960 -0.002 0.000 0.266 127 G HA3 0.568 4.527 3.960 -0.002 0.000 0.266 127 G C -0.994 174.262 174.900 0.594 0.000 1.312 127 G CA 0.902 46.311 45.100 0.515 0.000 0.922 127 G HN 1.848 nan 8.290 nan 0.000 0.480 128 S N -1.165 114.813 115.700 0.463 0.000 2.565 128 S HA 0.510 4.979 4.470 -0.002 0.000 0.269 128 S C -0.563 174.162 174.600 0.208 0.000 1.153 128 S CA 0.670 59.053 58.200 0.306 0.000 0.835 128 S CB 1.653 64.858 63.200 0.008 0.000 1.122 128 S HN 1.098 nan 8.310 nan 0.000 0.462 129 D N 1.077 121.597 120.400 0.200 0.000 2.328 129 D HA 0.071 4.710 4.640 -0.002 0.000 0.226 129 D C 0.395 176.719 176.300 0.040 0.000 1.066 129 D CA -0.182 53.890 54.000 0.120 0.000 0.861 129 D CB -0.456 40.431 40.800 0.145 0.000 0.912 129 D HN 0.298 nan 8.370 nan 0.000 0.521 130 F N 2.009 121.793 119.950 -0.276 0.000 2.607 130 F HA 0.176 4.703 4.527 0.000 0.000 0.374 130 F C 0.072 175.641 175.800 -0.385 0.000 1.104 130 F CA -0.284 57.392 58.000 -0.540 0.000 1.296 130 F CB 0.633 38.724 39.000 -1.514 0.000 1.085 130 F HN -0.239 nan 8.300 nan 0.000 0.584 131 D N 8.110 127.940 120.400 -0.949 0.000 2.441 131 D HA 0.340 4.979 4.640 -0.002 0.000 0.231 131 D C -1.991 173.705 176.300 -1.006 0.000 1.073 131 D CA -2.523 51.062 54.000 -0.693 0.000 0.850 131 D CB 1.599 42.168 40.800 -0.385 0.000 1.062 131 D HN 0.205 nan 8.370 nan 0.000 0.524 132 P HA -0.052 nan 4.420 nan 0.000 0.223 132 P C -0.182 176.964 177.300 -0.257 0.000 1.151 132 P CA 0.221 63.051 63.100 -0.450 0.000 0.787 132 P CB 0.124 31.791 31.700 -0.055 0.000 0.788 133 N N 0.776 119.350 118.700 -0.212 0.000 2.365 133 N HA 0.210 4.949 4.740 -0.002 0.000 0.265 133 N C 1.533 176.971 175.510 -0.120 0.000 1.288 133 N CA 1.756 54.732 53.050 -0.124 0.000 0.869 133 N CB -0.732 37.697 38.487 -0.097 0.000 1.071 133 N HN 0.182 nan 8.380 nan 0.000 0.480 134 G N 0.842 109.603 108.800 -0.065 0.000 2.148 134 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.254 134 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.254 134 G C 0.037 174.919 174.900 -0.029 0.000 0.981 134 G CA 0.175 45.251 45.100 -0.039 0.000 0.670 134 G HN 0.468 nan 8.290 nan 0.000 0.528 135 K N 0.928 121.302 120.400 -0.043 0.000 2.098 135 K HA 0.600 4.918 4.320 -0.002 0.000 0.261 135 K C 0.989 177.622 176.600 0.055 0.000 0.987 135 K CA 0.160 56.452 56.287 0.008 0.000 0.916 135 K CB 1.482 33.969 32.500 -0.021 0.000 1.039 135 K HN 0.509 nan 8.250 nan 0.000 0.455 136 S N -0.734 115.019 115.700 0.088 0.000 2.624 136 S HA 0.018 4.486 4.470 -0.002 0.000 0.263 136 S C 0.975 175.641 174.600 0.111 0.000 1.287 136 S CA -0.343 57.911 58.200 0.089 0.000 0.990 136 S CB 0.897 64.150 63.200 0.089 0.000 0.950 136 S HN 0.624 nan 8.310 nan 0.000 0.561 137 D N 0.379 120.848 120.400 0.115 0.000 2.123 137 D HA -0.163 4.476 4.640 -0.002 0.000 0.196 137 D C 2.076 178.453 176.300 0.128 0.000 0.992 137 D CA 1.220 55.317 54.000 0.162 0.000 0.833 137 D CB 0.009 40.902 40.800 0.156 0.000 0.954 137 D HN 0.529 nan 8.370 nan 0.000 0.455 138 R N 0.681 121.226 120.500 0.075 0.000 2.092 138 R HA -0.042 4.297 4.340 -0.002 0.000 0.231 138 R C 1.931 178.259 176.300 0.046 0.000 1.119 138 R CA 1.395 57.507 56.100 0.021 0.000 0.970 138 R CB -0.217 30.104 30.300 0.035 0.000 0.864 138 R HN 0.292 nan 8.270 nan 0.000 0.440 139 E N -1.011 119.256 120.200 0.112 0.000 2.072 139 E HA -0.122 4.227 4.350 -0.002 0.000 0.191 139 E C 1.825 178.456 176.600 0.052 0.000 0.985 139 E CA 1.376 57.871 56.400 0.160 0.000 0.801 139 E CB 0.052 29.891 29.700 0.232 0.000 0.750 139 E HN 0.084 nan 8.360 nan 0.000 0.452 140 V N 1.402 121.386 119.914 0.118 0.000 2.407 140 V HA -0.276 3.843 4.120 -0.002 0.000 0.248 140 V C 2.288 178.450 176.094 0.114 0.000 1.055 140 V CA 1.628 64.032 62.300 0.173 0.000 1.049 140 V CB -0.334 31.662 31.823 0.289 0.000 0.662 140 V HN 0.379 nan 8.190 nan 0.000 0.455 141 M N -0.357 119.239 119.600 -0.007 0.000 2.086 141 M HA -0.192 4.287 4.480 -0.002 0.000 0.261 141 M C 2.476 178.676 176.300 -0.167 0.000 1.067 141 M CA 1.881 56.989 55.300 -0.319 0.000 1.116 141 M CB -0.239 31.882 32.600 -0.798 0.000 1.348 141 M HN 0.198 nan 8.290 nan 0.000 0.407 142 R N -0.763 119.684 120.500 -0.088 0.000 2.120 142 R HA -0.154 4.185 4.340 -0.002 0.000 0.234 142 R C 2.104 178.345 176.300 -0.099 0.000 1.123 142 R CA 1.577 57.660 56.100 -0.028 0.000 0.975 142 R CB -0.653 29.717 30.300 0.116 0.000 0.866 142 R HN 0.411 nan 8.270 nan 0.000 0.446 143 F N 1.085 120.801 119.950 -0.389 0.000 2.113 143 F HA -0.211 4.316 4.527 0.001 0.000 0.297 143 F C 2.258 177.803 175.800 -0.425 0.000 1.103 143 F CA 1.088 58.628 58.000 -0.767 0.000 1.248 143 F CB -0.534 37.439 39.000 -1.711 0.000 0.999 143 F HN -0.069 nan 8.300 nan 0.000 0.475 144 C N 0.667 119.791 119.300 -0.293 0.000 2.413 144 C HA -0.218 4.240 4.460 -0.002 0.000 0.276 144 C C 2.753 177.727 174.990 -0.027 0.000 1.248 144 C CA 1.434 60.417 59.018 -0.060 0.000 1.742 144 C CB -1.325 26.543 27.740 0.213 0.000 2.017 144 C HN 0.574 nan 8.230 nan 0.000 0.481 145 Q N 0.477 120.237 119.800 -0.067 0.000 2.050 145 Q HA -0.142 4.197 4.340 -0.002 0.000 0.202 145 Q C 2.519 178.481 176.000 -0.062 0.000 0.980 145 Q CA 1.830 57.606 55.803 -0.045 0.000 0.840 145 Q CB -0.355 28.347 28.738 -0.061 0.000 0.898 145 Q HN 0.748 nan 8.270 nan 0.000 0.424 146 A N 0.343 123.086 122.820 -0.129 0.000 1.930 146 A HA -0.172 4.147 4.320 -0.002 0.000 0.217 146 A C 1.841 179.381 177.584 -0.072 0.000 1.175 146 A CA 0.926 52.910 52.037 -0.089 0.000 0.627 146 A CB -0.667 18.297 19.000 -0.060 0.000 0.815 146 A HN 0.432 nan 8.150 nan 0.000 0.443 147 F N -0.174 119.531 119.950 -0.408 0.000 2.102 147 F HA -0.152 4.377 4.527 0.003 0.000 0.298 147 F C 2.094 177.909 175.800 0.025 0.000 1.105 147 F CA 2.221 60.091 58.000 -0.217 0.000 1.239 147 F CB -0.226 38.513 39.000 -0.435 0.000 0.991 147 F HN 0.261 nan 8.300 nan 0.000 0.474 148 M N 0.158 119.831 119.600 0.121 0.000 2.296 148 M HA -0.105 4.373 4.480 -0.002 0.000 0.265 148 M C 1.845 178.167 176.300 0.038 0.000 1.064 148 M CA 1.785 57.123 55.300 0.063 0.000 1.109 148 M CB -1.052 31.653 32.600 0.174 0.000 1.396 148 M HN 0.060 nan 8.290 nan 0.000 0.430 149 T N -0.171 114.384 114.554 0.002 0.000 2.929 149 T HA -0.123 4.226 4.350 -0.002 0.000 0.271 149 T C 1.559 176.299 174.700 0.067 0.000 1.085 149 T CA 1.656 63.768 62.100 0.020 0.000 1.125 149 T CB -0.126 68.729 68.868 -0.022 0.000 0.874 149 T HN 0.494 nan 8.240 nan 0.000 0.494 150 E N 0.579 120.696 120.200 -0.138 0.000 2.206 150 E HA 0.136 4.485 4.350 -0.002 0.000 0.195 150 E C 1.841 178.109 176.600 -0.554 0.000 0.935 150 E CA 0.158 56.337 56.400 -0.369 0.000 0.875 150 E CB -0.622 28.706 29.700 -0.621 0.000 0.841 150 E HN 0.262 nan 8.360 nan 0.000 0.477 151 L N 1.149 122.008 121.223 -0.606 0.000 2.131 151 L HA -0.111 4.228 4.340 -0.002 0.000 0.210 151 L C 2.241 178.971 176.870 -0.235 0.000 1.092 151 L CA 2.028 56.577 54.840 -0.485 0.000 0.759 151 L CB -0.976 40.800 42.059 -0.472 0.000 0.903 151 L HN 0.432 nan 8.230 nan 0.000 0.435 152 Y N 0.717 120.921 120.300 -0.160 0.000 2.241 152 Y HA -0.267 4.271 4.550 -0.019 0.000 0.286 152 Y C 2.432 178.268 175.900 -0.108 0.000 1.166 152 Y CA 1.648 59.750 58.100 0.005 0.000 1.203 152 Y CB -1.164 37.272 38.460 -0.041 0.000 0.977 152 Y HN 0.350 nan 8.280 nan 0.000 0.529 153 R N -0.248 119.415 120.500 -1.395 0.000 2.280 153 R HA -0.081 4.258 4.340 -0.002 0.000 0.207 153 R C 0.767 176.565 176.300 -0.836 0.000 1.043 153 R CA 1.509 56.842 56.100 -1.278 0.000 1.006 153 R CB -0.766 28.713 30.300 -1.368 0.000 0.885 153 R HN 0.496 nan 8.270 nan 0.000 0.467 154 H N 0.631 119.513 119.070 -0.313 0.000 2.622 154 H HA 0.263 4.824 4.556 0.007 0.000 0.269 154 H C 1.044 176.328 175.328 -0.073 0.000 0.977 154 H CA 0.357 56.300 56.048 -0.175 0.000 1.179 154 H CB 0.347 29.992 29.762 -0.195 0.000 1.458 154 H HN 0.352 nan 8.280 nan 0.000 0.531 155 I N -2.195 118.386 120.570 0.019 0.000 3.445 155 I HA 0.843 5.012 4.170 -0.002 0.000 0.303 155 I C -0.079 176.075 176.117 0.061 0.000 1.129 155 I CA -1.047 60.289 61.300 0.059 0.000 0.989 155 I CB 2.566 40.590 38.000 0.041 0.000 1.314 155 I HN 0.016 nan 8.210 nan 0.000 0.488 156 G N 0.667 109.484 108.800 0.029 0.000 2.347 156 G HA2 0.281 4.240 3.960 -0.002 0.000 0.303 156 G HA3 0.281 4.240 3.960 -0.002 0.000 0.303 156 G C -2.983 171.920 174.900 0.006 0.000 1.481 156 G CA -0.503 44.611 45.100 0.022 0.000 0.914 156 G HN 0.384 nan 8.290 nan 0.000 0.638 157 P HA 0.011 nan 4.420 nan 0.000 0.218 157 P C 0.653 177.969 177.300 0.026 0.000 1.146 157 P CA 1.342 64.459 63.100 0.028 0.000 0.813 157 P CB 0.268 32.025 31.700 0.094 0.000 0.778 158 D N -2.341 118.078 120.400 0.032 0.000 2.395 158 D HA 0.221 4.859 4.640 -0.002 0.000 0.213 158 D C 1.542 177.842 176.300 -0.000 0.000 1.110 158 D CA 0.140 54.150 54.000 0.017 0.000 0.835 158 D CB 0.606 41.424 40.800 0.030 0.000 0.965 158 D HN 0.242 nan 8.370 nan 0.000 0.505 159 I N -0.509 120.073 120.570 0.020 0.000 3.518 159 I HA 0.083 4.251 4.170 -0.002 0.000 0.260 159 I C -0.047 176.139 176.117 0.115 0.000 1.148 159 I CA 0.202 61.533 61.300 0.051 0.000 1.440 159 I CB 0.958 39.011 38.000 0.088 0.000 1.485 159 I HN -0.250 nan 8.210 nan 0.000 0.456 160 D N 0.478 120.951 120.400 0.121 0.000 2.738 160 D HA 0.275 4.914 4.640 -0.002 0.000 0.218 160 D C -1.404 174.936 176.300 0.068 0.000 1.345 160 D CA -0.040 54.061 54.000 0.169 0.000 0.943 160 D CB 2.189 43.117 40.800 0.212 0.000 1.514 160 D HN -0.218 nan 8.370 nan 0.000 0.585 161 V N 5.882 125.823 119.914 0.044 0.000 2.304 161 V HA 0.428 4.547 4.120 -0.002 0.000 0.278 161 V C -2.024 174.072 176.094 0.003 0.000 1.018 161 V CA -1.325 60.973 62.300 -0.004 0.000 0.814 161 V CB 1.275 33.083 31.823 -0.026 0.000 1.021 161 V HN 0.423 nan 8.190 nan 0.000 0.440 162 P HA 0.743 nan 4.420 nan 0.000 0.289 162 P C -0.396 176.900 177.300 -0.008 0.000 1.299 162 P CA -0.144 62.971 63.100 0.025 0.000 0.766 162 P CB 1.067 32.812 31.700 0.075 0.000 1.226 163 A N -1.071 121.739 122.820 -0.016 0.000 2.467 163 A HA 0.672 4.991 4.320 -0.002 0.000 0.301 163 A C -0.380 177.162 177.584 -0.071 0.000 1.126 163 A CA -0.170 51.838 52.037 -0.049 0.000 0.632 163 A CB 0.179 19.143 19.000 -0.061 0.000 1.331 163 A HN 0.554 nan 8.150 nan 0.000 0.482 164 G N -1.180 107.563 108.800 -0.094 0.000 2.599 164 G HA2 0.515 4.473 3.960 -0.002 0.000 0.264 164 G HA3 0.515 4.473 3.960 -0.002 0.000 0.264 164 G C -0.524 174.304 174.900 -0.120 0.000 1.200 164 G CA 0.916 45.939 45.100 -0.128 0.000 0.896 164 G HN 0.972 nan 8.290 nan 0.000 0.536 165 D N -2.061 118.255 120.400 -0.140 0.000 3.435 165 D HA 0.193 4.832 4.640 -0.002 0.000 0.352 165 D C -0.943 175.291 176.300 -0.110 0.000 1.460 165 D CA -0.754 53.179 54.000 -0.111 0.000 0.935 165 D CB 0.338 41.077 40.800 -0.102 0.000 1.468 165 D HN 0.395 nan 8.370 nan 0.000 0.573 166 L N 0.952 122.125 121.223 -0.082 0.000 2.559 166 L HA 0.403 4.742 4.340 -0.002 0.000 0.274 166 L C 1.360 178.191 176.870 -0.065 0.000 1.205 166 L CA 2.023 56.826 54.840 -0.062 0.000 0.907 166 L CB 0.019 42.057 42.059 -0.035 0.000 1.153 166 L HN 0.749 nan 8.230 nan 0.000 0.490 167 G N 3.090 111.857 108.800 -0.055 0.000 2.225 167 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.254 167 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.254 167 G C 0.031 174.864 174.900 -0.112 0.000 0.988 167 G CA 0.045 45.133 45.100 -0.019 0.000 0.625 167 G HN 0.778 nan 8.290 nan 0.000 0.527 168 V N 1.151 120.928 119.914 -0.229 0.000 2.380 168 V HA 0.771 4.890 4.120 -0.002 0.000 0.286 168 V C 0.785 176.766 176.094 -0.189 0.000 1.015 168 V CA 0.114 62.218 62.300 -0.328 0.000 0.834 168 V CB 0.992 32.463 31.823 -0.586 0.000 1.009 168 V HN 0.818 nan 8.190 nan 0.000 0.428 169 G N 2.530 111.250 108.800 -0.133 0.000 3.209 169 G HA2 0.621 4.580 3.960 -0.002 0.000 0.236 169 G HA3 0.621 4.580 3.960 -0.002 0.000 0.236 169 G C 0.987 175.829 174.900 -0.097 0.000 1.329 169 G CA 0.137 45.175 45.100 -0.104 0.000 1.015 169 G HN 0.734 nan 8.290 nan 0.000 0.571 170 A N -0.512 122.255 122.820 -0.089 0.000 1.940 170 A HA -0.088 4.231 4.320 -0.002 0.000 0.219 170 A C 2.297 179.823 177.584 -0.097 0.000 1.176 170 A CA 2.167 54.155 52.037 -0.081 0.000 0.631 170 A CB -0.494 18.458 19.000 -0.081 0.000 0.814 170 A HN 0.562 nan 8.150 nan 0.000 0.446 171 R N -0.053 120.366 120.500 -0.136 0.000 2.066 171 R HA -0.172 4.166 4.340 -0.002 0.000 0.232 171 R C 1.727 177.803 176.300 -0.374 0.000 1.131 171 R CA 2.037 57.975 56.100 -0.271 0.000 0.955 171 R CB -0.393 29.782 30.300 -0.208 0.000 0.851 171 R HN 0.467 nan 8.270 nan 0.000 0.432 172 E N 0.800 120.907 120.200 -0.156 0.000 2.077 172 E HA -0.103 4.246 4.350 -0.002 0.000 0.193 172 E C 1.983 178.600 176.600 0.029 0.000 0.989 172 E CA 1.139 57.530 56.400 -0.015 0.000 0.800 172 E CB -0.133 29.562 29.700 -0.009 0.000 0.746 172 E HN 0.298 nan 8.360 nan 0.000 0.452 173 I N 0.577 121.146 120.570 -0.002 0.000 2.208 173 I HA -0.183 3.986 4.170 -0.002 0.000 0.245 173 I C 2.289 178.514 176.117 0.180 0.000 1.097 173 I CA 1.702 63.047 61.300 0.075 0.000 1.363 173 I CB -1.620 36.400 38.000 0.033 0.000 1.051 173 I HN 0.190 nan 8.210 nan 0.000 0.413 174 G N -0.005 108.875 108.800 0.134 0.000 2.446 174 G HA2 -0.275 3.683 3.960 -0.002 0.000 0.217 174 G HA3 -0.275 3.683 3.960 -0.002 0.000 0.217 174 G C 1.570 176.573 174.900 0.172 0.000 1.168 174 G CA 0.533 45.752 45.100 0.199 0.000 0.771 174 G HN 0.235 nan 8.290 nan 0.000 0.551 175 Y N 0.282 120.651 120.300 0.115 0.000 2.200 175 Y HA 0.101 4.649 4.550 -0.003 0.000 0.290 175 Y C 3.036 178.979 175.900 0.072 0.000 1.137 175 Y CA 0.467 58.608 58.100 0.069 0.000 1.163 175 Y CB -0.661 37.842 38.460 0.072 0.000 0.988 175 Y HN 0.118 nan 8.280 nan 0.000 0.518 176 M N -1.861 117.912 119.600 0.289 0.000 2.117 176 M HA -0.263 4.216 4.480 -0.002 0.000 0.262 176 M C 2.107 178.524 176.300 0.195 0.000 1.065 176 M CA 1.901 57.348 55.300 0.244 0.000 1.114 176 M CB -0.690 32.077 32.600 0.278 0.000 1.361 176 M HN 0.277 nan 8.290 nan 0.000 0.408 177 Y N 0.920 121.295 120.300 0.125 0.000 2.181 177 Y HA -0.121 4.427 4.550 -0.003 0.000 0.288 177 Y C 2.253 178.188 175.900 0.059 0.000 1.146 177 Y CA 1.708 59.859 58.100 0.085 0.000 1.164 177 Y CB -0.952 37.547 38.460 0.065 0.000 0.982 177 Y HN 0.170 nan 8.280 nan 0.000 0.515 178 G N -0.455 108.240 108.800 -0.175 0.000 2.440 178 G HA2 -0.375 3.584 3.960 -0.002 0.000 0.218 178 G HA3 -0.375 3.584 3.960 -0.002 0.000 0.218 178 G C 1.511 176.285 174.900 -0.211 0.000 1.154 178 G CA 1.132 46.087 45.100 -0.241 0.000 0.767 178 G HN 0.463 nan 8.290 nan 0.000 0.552 179 Q N -0.640 119.103 119.800 -0.095 0.000 2.079 179 Q HA -0.115 4.223 4.340 -0.002 0.000 0.200 179 Q C 2.140 178.057 176.000 -0.139 0.000 0.974 179 Q CA 1.447 57.194 55.803 -0.094 0.000 0.840 179 Q CB -0.585 28.137 28.738 -0.028 0.000 0.898 179 Q HN 0.579 nan 8.270 nan 0.000 0.430 180 Y N 1.121 121.286 120.300 -0.225 0.000 2.097 180 Y HA -0.278 4.272 4.550 0.000 0.000 0.282 180 Y C 2.363 178.100 175.900 -0.273 0.000 1.152 180 Y CA 2.556 60.529 58.100 -0.213 0.000 1.136 180 Y CB -0.347 38.041 38.460 -0.120 0.000 0.975 180 Y HN 0.235 nan 8.280 nan 0.000 0.498 181 R N 0.627 120.954 120.500 -0.290 0.000 2.120 181 R HA -0.205 4.134 4.340 -0.002 0.000 0.234 181 R C 2.216 178.386 176.300 -0.216 0.000 1.123 181 R CA 1.936 57.889 56.100 -0.244 0.000 0.975 181 R CB -0.420 29.666 30.300 -0.358 0.000 0.866 181 R HN 0.317 nan 8.270 nan 0.000 0.446 182 K N 0.913 121.170 120.400 -0.238 0.000 2.025 182 K HA -0.040 4.279 4.320 -0.002 0.000 0.207 182 K C 1.991 178.437 176.600 -0.257 0.000 1.049 182 K CA 1.652 57.821 56.287 -0.196 0.000 0.933 182 K CB -0.122 32.276 32.500 -0.170 0.000 0.714 182 K HN 0.260 nan 8.250 nan 0.000 0.438 183 I N 0.931 121.276 120.570 -0.375 0.000 2.252 183 I HA -0.216 3.953 4.170 -0.002 0.000 0.245 183 I C 2.178 178.003 176.117 -0.487 0.000 1.102 183 I CA 1.213 62.213 61.300 -0.500 0.000 1.385 183 I CB -0.189 37.315 38.000 -0.827 0.000 1.064 183 I HN 0.180 nan 8.210 nan 0.000 0.414 184 V N -0.862 118.728 119.914 -0.540 0.000 3.041 184 V HA 0.263 4.382 4.120 -0.002 0.000 0.260 184 V C 1.500 177.504 176.094 -0.149 0.000 1.105 184 V CA 0.907 62.965 62.300 -0.402 0.000 1.125 184 V CB -0.589 30.892 31.823 -0.569 0.000 0.730 184 V HN 0.592 nan 8.190 nan 0.000 0.479 185 G N -0.867 107.867 108.800 -0.109 0.000 2.147 185 G HA2 0.060 4.019 3.960 -0.002 0.000 0.244 185 G HA3 0.060 4.019 3.960 -0.002 0.000 0.244 185 G C 0.473 175.418 174.900 0.075 0.000 1.005 185 G CA 0.206 45.293 45.100 -0.022 0.000 0.713 185 G HN 1.661 nan 8.290 nan 0.000 0.515 186 G N -2.358 106.543 108.800 0.167 0.000 2.749 186 G HA2 0.687 4.646 3.960 -0.002 0.000 0.300 186 G HA3 0.687 4.646 3.960 -0.002 0.000 0.300 186 G C 0.141 175.218 174.900 0.295 0.000 1.352 186 G CA 0.167 45.388 45.100 0.201 0.000 0.789 186 G HN 0.476 nan 8.290 nan 0.000 0.509 187 F N -0.465 119.464 119.950 -0.036 0.000 2.085 187 F HA 0.248 4.772 4.527 -0.005 0.000 0.284 187 F C 1.374 177.386 175.800 0.354 0.000 1.127 187 F CA 1.050 59.128 58.000 0.131 0.000 1.164 187 F CB -0.372 38.644 39.000 0.026 0.000 1.035 187 F HN 0.382 nan 8.300 nan 0.000 0.481 188 Y N 1.544 121.959 120.300 0.191 0.000 3.225 188 Y HA -0.259 4.292 4.550 0.002 0.000 0.211 188 Y C 1.401 177.243 175.900 -0.097 0.000 1.223 188 Y CA 0.359 58.524 58.100 0.109 0.000 1.284 188 Y CB -2.794 35.842 38.460 0.294 0.000 1.367 188 Y HN 0.380 nan 8.280 nan 0.000 0.566 189 N N -0.404 118.025 118.700 -0.451 0.000 2.550 189 N HA -0.015 4.724 4.740 -0.002 0.000 0.186 189 N C 1.731 177.028 175.510 -0.355 0.000 1.110 189 N CA 1.053 53.696 53.050 -0.678 0.000 0.912 189 N CB -0.486 37.257 38.487 -1.240 0.000 0.968 189 N HN 0.576 nan 8.380 nan 0.000 0.448 190 G N 0.046 108.750 108.800 -0.161 0.000 2.848 190 G HA2 -0.068 3.890 3.960 -0.002 0.000 0.208 190 G HA3 -0.068 3.890 3.960 -0.002 0.000 0.208 190 G C 1.233 176.072 174.900 -0.101 0.000 1.152 190 G CA 0.186 45.220 45.100 -0.109 0.000 0.789 190 G HN 0.261 nan 8.290 nan 0.000 0.531 191 V N -0.314 119.524 119.914 -0.126 0.000 2.594 191 V HA 0.200 4.319 4.120 -0.002 0.000 0.253 191 V C 0.850 176.843 176.094 -0.168 0.000 1.069 191 V CA 1.265 63.446 62.300 -0.199 0.000 1.082 191 V CB -0.164 31.349 31.823 -0.516 0.000 0.680 191 V HN 0.226 nan 8.190 nan 0.000 0.469 192 L N -0.300 120.836 121.223 -0.145 0.000 2.409 192 L HA 0.530 4.869 4.340 -0.002 0.000 0.262 192 L C -0.187 176.613 176.870 -0.116 0.000 0.992 192 L CA -0.193 54.592 54.840 -0.092 0.000 0.817 192 L CB 2.404 44.446 42.059 -0.029 0.000 1.350 192 L HN 0.163 nan 8.230 nan 0.000 0.411 193 T N -2.630 111.865 114.554 -0.098 0.000 2.927 193 T HA 0.693 5.041 4.350 -0.002 0.000 0.286 193 T C 0.652 175.283 174.700 -0.116 0.000 1.040 193 T CA -0.069 61.958 62.100 -0.122 0.000 1.010 193 T CB 1.781 70.581 68.868 -0.114 0.000 1.177 193 T HN 1.034 nan 8.240 nan 0.000 0.546 194 G N 0.438 109.156 108.800 -0.135 0.000 2.141 194 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.242 194 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.242 194 G C -0.023 174.782 174.900 -0.160 0.000 0.982 194 G CA 0.168 45.191 45.100 -0.128 0.000 0.662 194 G HN 0.885 nan 8.290 nan 0.000 0.527 195 K N 0.368 120.627 120.400 -0.235 0.000 2.276 195 K HA 0.580 4.899 4.320 -0.002 0.000 0.259 195 K C 1.090 177.396 176.600 -0.491 0.000 1.001 195 K CA 0.127 56.170 56.287 -0.407 0.000 0.927 195 K CB 0.653 32.786 32.500 -0.612 0.000 0.969 195 K HN 0.536 nan 8.250 nan 0.000 0.490 196 A N 1.658 124.068 122.820 -0.684 0.000 2.366 196 A HA 0.080 4.398 4.320 -0.002 0.000 0.249 196 A C 1.070 178.328 177.584 -0.544 0.000 1.084 196 A CA -0.188 51.575 52.037 -0.458 0.000 0.794 196 A CB 0.446 19.305 19.000 -0.235 0.000 1.034 196 A HN 0.706 nan 8.150 nan 0.000 0.491 197 R N 0.958 121.294 120.500 -0.273 0.000 2.105 197 R HA -0.134 4.205 4.340 -0.002 0.000 0.239 197 R C 2.413 178.622 176.300 -0.151 0.000 1.135 197 R CA 1.805 57.791 56.100 -0.190 0.000 0.967 197 R CB -1.026 29.220 30.300 -0.089 0.000 0.861 197 R HN 0.950 nan 8.270 nan 0.000 0.442 198 S N 0.745 116.394 115.700 -0.085 0.000 2.419 198 S HA -0.148 4.321 4.470 -0.002 0.000 0.235 198 S C 1.275 175.982 174.600 0.179 0.000 1.019 198 S CA 1.179 59.425 58.200 0.076 0.000 0.982 198 S CB -0.439 62.875 63.200 0.189 0.000 0.789 198 S HN 0.459 nan 8.310 nan 0.000 0.490 199 F N -0.983 118.997 119.950 0.051 0.000 2.850 199 F HA 0.803 5.328 4.527 -0.003 0.000 0.329 199 F C 0.993 176.800 175.800 0.011 0.000 1.182 199 F CA -0.813 57.249 58.000 0.103 0.000 1.270 199 F CB 0.382 39.465 39.000 0.139 0.000 0.979 199 F HN 0.192 nan 8.300 nan 0.000 0.506 200 G N -0.384 108.328 108.800 -0.147 0.000 2.175 200 G HA2 -0.040 3.919 3.960 -0.002 0.000 0.182 200 G HA3 -0.040 3.919 3.960 -0.002 0.000 0.182 200 G C 0.580 175.327 174.900 -0.254 0.000 1.003 200 G CA -0.441 44.572 45.100 -0.146 0.000 0.666 200 G HN 0.927 nan 8.290 nan 0.000 0.506 201 G N 0.101 108.690 108.800 -0.351 0.000 2.594 201 G HA2 0.514 4.473 3.960 -0.002 0.000 0.243 201 G HA3 0.514 4.473 3.960 -0.002 0.000 0.243 201 G C 0.365 175.152 174.900 -0.188 0.000 1.229 201 G CA 0.937 45.863 45.100 -0.290 0.000 0.843 201 G HN 1.116 nan 8.290 nan 0.000 0.578 202 S N -0.087 115.521 115.700 -0.152 0.000 2.585 202 S HA 0.467 4.935 4.470 -0.002 0.000 0.277 202 S C 0.564 175.134 174.600 -0.050 0.000 1.241 202 S CA -0.840 57.299 58.200 -0.102 0.000 1.041 202 S CB 0.408 63.556 63.200 -0.087 0.000 0.987 202 S HN 0.423 nan 8.310 nan 0.000 0.512 203 L N 3.837 125.055 121.223 -0.008 0.000 2.482 203 L HA 0.151 4.489 4.340 -0.002 0.000 0.273 203 L C 0.841 177.738 176.870 0.044 0.000 1.228 203 L CA -0.127 54.728 54.840 0.024 0.000 0.827 203 L CB 0.510 42.605 42.059 0.061 0.000 1.099 203 L HN 0.768 nan 8.230 nan 0.000 0.494 204 V N -0.586 119.347 119.914 0.031 0.000 2.612 204 V HA -0.325 3.793 4.120 -0.002 0.000 0.144 204 V C 1.748 177.819 176.094 -0.038 0.000 0.487 204 V CA 1.503 63.803 62.300 0.001 0.000 1.265 204 V CB -1.770 30.100 31.823 0.079 0.000 1.456 204 V HN 1.013 nan 8.190 nan 0.000 1.046 205 R N 2.124 122.607 120.500 -0.029 0.000 2.070 205 R HA -0.063 4.276 4.340 -0.002 0.000 0.232 205 R C 0.001 176.270 176.300 -0.053 0.000 1.138 205 R CA 2.846 58.917 56.100 -0.048 0.000 0.936 205 R CB -1.668 28.593 30.300 -0.064 0.000 0.839 205 R HN 0.465 nan 8.270 nan 0.000 0.429 206 P HA -0.099 nan 4.420 nan 0.000 0.215 206 P C 0.552 177.883 177.300 0.052 0.000 1.153 206 P CA 1.553 64.682 63.100 0.049 0.000 0.853 206 P CB -0.066 31.702 31.700 0.113 0.000 0.788 207 E N -0.542 119.576 120.200 -0.136 0.000 2.358 207 E HA 0.013 4.362 4.350 -0.002 0.000 0.195 207 E C 2.070 178.367 176.600 -0.504 0.000 1.010 207 E CA 0.799 56.864 56.400 -0.559 0.000 0.856 207 E CB -0.927 28.037 29.700 -1.226 0.000 0.795 207 E HN 0.137 nan 8.360 nan 0.000 0.504 208 A N 0.587 123.256 122.820 -0.252 0.000 1.870 208 A HA -0.316 4.003 4.320 -0.002 0.000 0.219 208 A C 2.354 179.885 177.584 -0.088 0.000 1.224 208 A CA 2.533 54.493 52.037 -0.128 0.000 0.650 208 A CB -1.303 17.658 19.000 -0.064 0.000 0.836 208 A HN 0.302 nan 8.150 nan 0.000 0.454 209 T N -0.513 113.991 114.554 -0.084 0.000 2.746 209 T HA -0.014 4.335 4.350 -0.002 0.000 0.267 209 T C 1.943 176.602 174.700 -0.068 0.000 1.039 209 T CA 1.553 63.614 62.100 -0.066 0.000 1.142 209 T CB -0.718 68.113 68.868 -0.061 0.000 0.866 209 T HN 0.637 nan 8.240 nan 0.000 0.444 210 G N 0.149 108.901 108.800 -0.079 0.000 2.414 210 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.215 210 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.215 210 G C 1.286 176.159 174.900 -0.044 0.000 1.188 210 G CA 0.363 45.420 45.100 -0.072 0.000 0.783 210 G HN 0.388 nan 8.290 nan 0.000 0.537 211 Y N 1.644 121.758 120.300 -0.310 0.000 2.224 211 Y HA -0.042 4.507 4.550 -0.002 0.000 0.289 211 Y C 2.995 178.515 175.900 -0.632 0.000 1.146 211 Y CA 0.346 58.126 58.100 -0.533 0.000 1.182 211 Y CB -1.029 37.148 38.460 -0.472 0.000 0.983 211 Y HN 0.189 nan 8.280 nan 0.000 0.524 212 G N -0.717 108.034 108.800 -0.081 0.000 2.418 212 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.217 212 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.217 212 G C 1.917 176.813 174.900 -0.007 0.000 1.158 212 G CA 1.469 46.585 45.100 0.027 0.000 0.771 212 G HN 0.488 nan 8.290 nan 0.000 0.545 213 S N 0.173 115.832 115.700 -0.069 0.000 2.399 213 S HA -0.065 4.404 4.470 -0.002 0.000 0.231 213 S C 2.214 176.785 174.600 -0.048 0.000 1.022 213 S CA 1.406 59.564 58.200 -0.069 0.000 0.983 213 S CB -0.281 62.853 63.200 -0.109 0.000 0.803 213 S HN 0.110 nan 8.310 nan 0.000 0.480 214 V N 0.332 120.152 119.914 -0.157 0.000 2.591 214 V HA -0.032 4.087 4.120 -0.002 0.000 0.249 214 V C 2.220 178.265 176.094 -0.083 0.000 1.053 214 V CA 1.164 63.361 62.300 -0.173 0.000 1.068 214 V CB -1.070 30.575 31.823 -0.295 0.000 0.689 214 V HN 0.429 nan 8.190 nan 0.000 0.462 215 Y N -0.864 119.371 120.300 -0.107 0.000 2.293 215 Y HA -0.194 4.355 4.550 -0.002 0.000 0.291 215 Y C 2.394 178.285 175.900 -0.015 0.000 1.137 215 Y CA 1.013 59.009 58.100 -0.174 0.000 1.202 215 Y CB -1.043 37.239 38.460 -0.296 0.000 0.990 215 Y HN 0.350 nan 8.280 nan 0.000 0.537 216 Y N -0.181 120.169 120.300 0.083 0.000 2.200 216 Y HA -0.166 4.383 4.550 -0.002 0.000 0.290 216 Y C 2.339 178.226 175.900 -0.022 0.000 1.137 216 Y CA 1.270 59.405 58.100 0.058 0.000 1.163 216 Y CB -0.500 37.995 38.460 0.058 0.000 0.988 216 Y HN -0.123 nan 8.280 nan 0.000 0.518 217 V N 0.792 120.849 119.914 0.238 0.000 2.515 217 V HA -0.270 3.848 4.120 -0.002 0.000 0.250 217 V C 2.345 178.397 176.094 -0.068 0.000 1.058 217 V CA 2.134 64.478 62.300 0.074 0.000 1.064 217 V CB -0.616 31.207 31.823 -0.001 0.000 0.675 217 V HN 0.525 nan 8.190 nan 0.000 0.461 218 E N 0.720 120.899 120.200 -0.035 0.000 2.085 218 E HA -0.246 4.103 4.350 -0.002 0.000 0.194 218 E C 2.179 178.708 176.600 -0.118 0.000 0.994 218 E CA 1.548 57.919 56.400 -0.050 0.000 0.801 218 E CB -0.250 29.471 29.700 0.036 0.000 0.743 218 E HN 0.553 nan 8.360 nan 0.000 0.453 219 A N 0.574 123.275 122.820 -0.198 0.000 2.019 219 A HA -0.094 4.225 4.320 -0.002 0.000 0.219 219 A C 2.359 179.553 177.584 -0.649 0.000 1.164 219 A CA 1.234 53.041 52.037 -0.384 0.000 0.644 219 A CB -0.435 18.289 19.000 -0.460 0.000 0.805 219 A HN 0.242 nan 8.150 nan 0.000 0.449 220 V N -0.039 119.540 119.914 -0.558 0.000 2.307 220 V HA -0.267 3.851 4.120 -0.002 0.000 0.245 220 V C 2.682 178.757 176.094 -0.031 0.000 1.045 220 V CA 1.921 64.071 62.300 -0.249 0.000 1.024 220 V CB -0.617 31.210 31.823 0.007 0.000 0.651 220 V HN 0.502 nan 8.190 nan 0.000 0.449 221 M N -0.079 119.457 119.600 -0.107 0.000 2.065 221 M HA -0.219 4.260 4.480 -0.002 0.000 0.259 221 M C 2.196 178.489 176.300 -0.012 0.000 1.069 221 M CA 1.896 57.158 55.300 -0.062 0.000 1.110 221 M CB -1.330 31.208 32.600 -0.103 0.000 1.328 221 M HN 0.297 nan 8.290 nan 0.000 0.405 222 K N -0.662 119.712 120.400 -0.044 0.000 2.044 222 K HA -0.257 4.062 4.320 -0.002 0.000 0.210 222 K C 2.248 178.841 176.600 -0.012 0.000 1.049 222 K CA 1.659 57.927 56.287 -0.032 0.000 0.927 222 K CB -0.433 32.041 32.500 -0.044 0.000 0.713 222 K HN 0.390 nan 8.250 nan 0.000 0.443 223 H N 0.258 119.277 119.070 -0.084 0.000 2.353 223 H HA -0.102 4.453 4.556 -0.002 0.000 0.298 223 H C 0.682 175.945 175.328 -0.109 0.000 1.103 223 H CA 1.457 57.459 56.048 -0.077 0.000 1.293 223 H CB 0.374 30.112 29.762 -0.040 0.000 1.372 223 H HN 0.225 nan 8.280 nan 0.000 0.501 224 E N 1.144 121.372 120.200 0.047 0.000 2.368 224 E HA 0.004 4.352 4.350 -0.002 0.000 0.188 224 E C -0.084 176.519 176.600 0.004 0.000 1.061 224 E CA -0.239 56.186 56.400 0.042 0.000 0.933 224 E CB -0.378 29.465 29.700 0.239 0.000 1.091 224 E HN 0.416 nan 8.360 nan 0.000 0.458 225 N N 2.615 121.290 118.700 -0.042 0.000 2.699 225 N HA -0.211 4.527 4.740 -0.002 0.000 0.256 225 N C -0.347 175.169 175.510 0.010 0.000 0.993 225 N CA 1.208 54.241 53.050 -0.028 0.000 0.759 225 N CB -0.569 37.890 38.487 -0.047 0.000 0.906 225 N HN 0.340 nan 8.380 nan 0.000 0.541 226 D N -1.582 118.834 120.400 0.025 0.000 2.846 226 D HA 0.644 5.282 4.640 -0.002 0.000 0.273 226 D C -0.542 175.764 176.300 0.010 0.000 1.145 226 D CA -0.099 53.928 54.000 0.045 0.000 1.091 226 D CB 1.792 42.663 40.800 0.117 0.000 1.364 226 D HN -0.004 nan 8.370 nan 0.000 0.613 227 T N 0.037 114.593 114.554 0.003 0.000 2.932 227 T HA 0.307 4.655 4.350 -0.002 0.000 0.318 227 T C 0.680 175.359 174.700 -0.036 0.000 1.265 227 T CA -0.528 61.562 62.100 -0.017 0.000 1.036 227 T CB 0.900 69.766 68.868 -0.003 0.000 1.209 227 T HN 0.263 nan 8.240 nan 0.000 0.484 228 L N 2.665 123.860 121.223 -0.047 0.000 2.131 228 L HA 0.194 4.533 4.340 -0.002 0.000 0.206 228 L C 0.807 177.659 176.870 -0.029 0.000 1.087 228 L CA 0.639 55.446 54.840 -0.056 0.000 0.767 228 L CB 0.161 42.187 42.059 -0.055 0.000 0.917 228 L HN 0.503 nan 8.230 nan 0.000 0.441 229 V N 1.198 121.102 119.914 -0.017 0.000 2.539 229 V HA 0.043 4.162 4.120 -0.002 0.000 0.300 229 V C 1.384 177.480 176.094 0.004 0.000 1.019 229 V CA 1.288 63.584 62.300 -0.007 0.000 1.160 229 V CB -0.139 31.682 31.823 -0.003 0.000 0.901 229 V HN 0.701 nan 8.190 nan 0.000 0.481 230 G N 3.697 112.502 108.800 0.007 0.000 2.284 230 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.247 230 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.247 230 G C 0.353 175.270 174.900 0.027 0.000 1.012 230 G CA 0.069 45.181 45.100 0.019 0.000 0.618 230 G HN 0.603 nan 8.290 nan 0.000 0.521 231 K N 1.997 122.409 120.400 0.019 0.000 2.414 231 K HA 0.394 4.712 4.320 -0.002 0.000 0.272 231 K C 0.765 177.387 176.600 0.037 0.000 0.993 231 K CA 0.886 57.192 56.287 0.031 0.000 0.964 231 K CB 0.620 33.125 32.500 0.008 0.000 0.925 231 K HN 0.630 nan 8.250 nan 0.000 0.487 232 T N -2.231 112.359 114.554 0.061 0.000 2.925 232 T HA 0.592 4.941 4.350 -0.002 0.000 0.285 232 T C -0.164 174.585 174.700 0.081 0.000 1.021 232 T CA -0.881 61.265 62.100 0.077 0.000 1.042 232 T CB 1.368 70.300 68.868 0.108 0.000 1.037 232 T HN 0.199 nan 8.240 nan 0.000 0.481 233 V N 1.084 121.049 119.914 0.084 0.000 2.733 233 V HA 0.697 4.816 4.120 -0.002 0.000 0.306 233 V C 0.023 176.185 176.094 0.113 0.000 1.084 233 V CA -1.248 61.103 62.300 0.085 0.000 0.905 233 V CB 1.701 33.550 31.823 0.043 0.000 1.010 233 V HN 1.330 nan 8.190 nan 0.000 0.424 234 A N 6.179 129.091 122.820 0.153 0.000 2.302 234 A HA 0.805 5.124 4.320 -0.002 0.000 0.295 234 A C -0.457 177.266 177.584 0.231 0.000 1.235 234 A CA -0.145 52.005 52.037 0.189 0.000 0.876 234 A CB 0.025 19.213 19.000 0.313 0.000 1.133 234 A HN 0.785 nan 8.150 nan 0.000 0.533 235 L N 1.602 122.903 121.223 0.129 0.000 2.365 235 L HA 0.823 5.161 4.340 -0.002 0.000 0.267 235 L C 0.567 177.486 176.870 0.081 0.000 1.033 235 L CA -0.731 54.195 54.840 0.143 0.000 0.802 235 L CB 1.710 43.812 42.059 0.071 0.000 1.267 235 L HN 0.697 nan 8.230 nan 0.000 0.457 236 A N -0.038 122.872 122.820 0.151 0.000 2.374 236 A HA 0.860 5.179 4.320 -0.002 0.000 0.317 236 A C 0.046 177.659 177.584 0.049 0.000 1.094 236 A CA 0.022 52.103 52.037 0.073 0.000 0.765 236 A CB 1.289 20.462 19.000 0.287 0.000 1.268 236 A HN 1.007 nan 8.150 nan 0.000 0.438 237 G N -0.505 108.306 108.800 0.019 0.000 2.782 237 G HA2 0.127 4.086 3.960 -0.002 0.000 0.228 237 G HA3 0.127 4.086 3.960 -0.002 0.000 0.228 237 G C -0.205 174.706 174.900 0.019 0.000 1.372 237 G CA 0.499 45.545 45.100 -0.089 0.000 0.862 237 G HN 2.188 nan 8.290 nan 0.000 0.547 238 F N -1.834 118.139 119.950 0.039 0.000 2.993 238 F HA 0.601 5.127 4.527 -0.002 0.000 0.338 238 F C 1.114 176.949 175.800 0.058 0.000 1.199 238 F CA 0.227 58.251 58.000 0.041 0.000 1.069 238 F CB -0.497 38.520 39.000 0.028 0.000 1.294 238 F HN 0.939 nan 8.300 nan 0.000 0.513 239 G N 0.895 109.546 108.800 -0.248 0.000 2.504 239 G HA2 0.005 3.963 3.960 -0.002 0.000 0.257 239 G HA3 0.005 3.963 3.960 -0.002 0.000 0.257 239 G C 0.750 175.690 174.900 0.066 0.000 1.451 239 G CA 0.084 45.100 45.100 -0.141 0.000 1.059 239 G HN 0.300 nan 8.290 nan 0.000 0.550 240 N N -1.430 117.297 118.700 0.046 0.000 2.043 240 N HA -0.172 4.567 4.740 -0.002 0.000 0.193 240 N C 2.308 177.928 175.510 0.182 0.000 1.037 240 N CA 1.804 54.945 53.050 0.152 0.000 0.851 240 N CB -0.128 38.392 38.487 0.054 0.000 1.027 240 N HN 0.170 nan 8.380 nan 0.000 0.422 241 V N 1.597 121.545 119.914 0.058 0.000 2.295 241 V HA -0.178 3.941 4.120 -0.002 0.000 0.246 241 V C 2.658 178.766 176.094 0.022 0.000 1.049 241 V CA 1.904 64.213 62.300 0.014 0.000 1.024 241 V CB -1.130 30.678 31.823 -0.024 0.000 0.648 241 V HN 0.448 nan 8.190 nan 0.000 0.447 242 A N -0.512 122.332 122.820 0.041 0.000 1.883 242 A HA -0.303 4.016 4.320 -0.002 0.000 0.217 242 A C 1.960 179.592 177.584 0.080 0.000 1.186 242 A CA 2.184 54.251 52.037 0.049 0.000 0.624 242 A CB -1.023 18.011 19.000 0.057 0.000 0.822 242 A HN 0.751 nan 8.150 nan 0.000 0.444 243 W N 0.742 122.045 121.300 0.005 0.000 2.333 243 W HA -0.127 4.531 4.660 -0.003 0.000 0.316 243 W C 2.194 178.736 176.519 0.039 0.000 1.215 243 W CA 2.350 59.711 57.345 0.027 0.000 1.278 243 W CB -0.818 28.657 29.460 0.024 0.000 1.154 243 W HN 0.232 nan 8.180 nan 0.000 0.486 244 G N 0.151 108.741 108.800 -0.350 0.000 2.440 244 G HA2 -0.233 3.725 3.960 -0.002 0.000 0.218 244 G HA3 -0.233 3.725 3.960 -0.002 0.000 0.218 244 G C 1.617 176.384 174.900 -0.221 0.000 1.154 244 G CA 1.859 46.661 45.100 -0.496 0.000 0.767 244 G HN 0.561 nan 8.290 nan 0.000 0.552 245 A N 1.196 123.930 122.820 -0.144 0.000 1.873 245 A HA 0.308 4.627 4.320 -0.002 0.000 0.215 245 A C 2.857 180.357 177.584 -0.141 0.000 1.186 245 A CA 2.252 54.215 52.037 -0.123 0.000 0.616 245 A CB -0.928 18.022 19.000 -0.084 0.000 0.823 245 A HN 0.822 nan 8.150 nan 0.000 0.442 246 A N -0.118 122.628 122.820 -0.122 0.000 1.892 246 A HA -0.240 4.079 4.320 -0.002 0.000 0.218 246 A C 2.133 179.633 177.584 -0.141 0.000 1.188 246 A CA 2.300 54.278 52.037 -0.098 0.000 0.631 246 A CB -0.568 18.400 19.000 -0.054 0.000 0.822 246 A HN 0.564 nan 8.150 nan 0.000 0.447 247 K N -0.527 119.733 120.400 -0.234 0.000 2.009 247 K HA -0.245 4.073 4.320 -0.002 0.000 0.210 247 K C 2.184 178.653 176.600 -0.218 0.000 1.049 247 K CA 2.100 58.249 56.287 -0.231 0.000 0.929 247 K CB -0.153 32.116 32.500 -0.386 0.000 0.714 247 K HN 0.294 nan 8.250 nan 0.000 0.440 248 K N 0.832 121.053 120.400 -0.298 0.000 2.155 248 K HA -0.025 4.294 4.320 -0.002 0.000 0.203 248 K C 1.904 178.343 176.600 -0.269 0.000 1.052 248 K CA 1.040 57.063 56.287 -0.440 0.000 0.948 248 K CB -0.201 31.826 32.500 -0.788 0.000 0.728 248 K HN 0.180 nan 8.250 nan 0.000 0.448 249 L N 0.102 121.208 121.223 -0.195 0.000 2.012 249 L HA -0.227 4.111 4.340 -0.002 0.000 0.210 249 L C 2.444 179.257 176.870 -0.095 0.000 1.073 249 L CA 1.555 56.319 54.840 -0.127 0.000 0.748 249 L CB -0.708 41.296 42.059 -0.091 0.000 0.891 249 L HN 0.304 nan 8.230 nan 0.000 0.431 250 A N -0.387 122.379 122.820 -0.090 0.000 1.883 250 A HA -0.296 4.023 4.320 -0.002 0.000 0.217 250 A C 2.262 179.810 177.584 -0.060 0.000 1.186 250 A CA 2.014 54.015 52.037 -0.060 0.000 0.624 250 A CB -0.669 18.301 19.000 -0.050 0.000 0.822 250 A HN 0.502 nan 8.150 nan 0.000 0.444 251 E N -0.339 119.809 120.200 -0.087 0.000 2.209 251 E HA -0.151 4.197 4.350 -0.002 0.000 0.196 251 E C 1.525 178.090 176.600 -0.059 0.000 0.993 251 E CA 0.993 57.347 56.400 -0.076 0.000 0.819 251 E CB -0.153 29.474 29.700 -0.120 0.000 0.745 251 E HN 0.651 nan 8.360 nan 0.000 0.477 252 L N -1.112 120.069 121.223 -0.070 0.000 2.592 252 L HA 0.203 4.542 4.340 -0.002 0.000 0.227 252 L C 1.408 178.259 176.870 -0.032 0.000 1.127 252 L CA 0.505 55.317 54.840 -0.046 0.000 0.884 252 L CB 0.484 42.510 42.059 -0.055 0.000 1.065 252 L HN 0.412 nan 8.230 nan 0.000 0.457 253 G N -0.340 108.442 108.800 -0.031 0.000 2.184 253 G HA2 -0.165 3.793 3.960 -0.002 0.000 0.206 253 G HA3 -0.165 3.793 3.960 -0.002 0.000 0.206 253 G C 0.220 175.110 174.900 -0.016 0.000 0.995 253 G CA -0.052 45.037 45.100 -0.018 0.000 0.651 253 G HN 0.443 nan 8.290 nan 0.000 0.511 254 A N -0.068 122.736 122.820 -0.026 0.000 2.352 254 A HA 0.979 5.297 4.320 -0.002 0.000 0.299 254 A C 0.151 177.726 177.584 -0.015 0.000 1.160 254 A CA 0.342 52.367 52.037 -0.019 0.000 0.933 254 A CB 1.239 20.220 19.000 -0.033 0.000 1.387 254 A HN 1.287 nan 8.150 nan 0.000 0.487 255 K N -0.634 119.765 120.400 -0.001 0.000 2.557 255 K HA 0.621 4.939 4.320 -0.002 0.000 0.257 255 K C -1.021 175.592 176.600 0.021 0.000 0.933 255 K CA -0.134 56.156 56.287 0.003 0.000 0.820 255 K CB 1.426 33.931 32.500 0.009 0.000 1.330 255 K HN 1.117 nan 8.250 nan 0.000 0.432 256 A N 1.835 124.663 122.820 0.013 0.000 2.351 256 A HA 0.502 4.820 4.320 -0.002 0.000 0.257 256 A C 0.736 178.351 177.584 0.052 0.000 1.087 256 A CA 0.005 52.061 52.037 0.032 0.000 0.798 256 A CB 0.549 19.556 19.000 0.011 0.000 1.033 256 A HN 1.218 nan 8.150 nan 0.000 0.488 257 V N -1.037 118.939 119.914 0.105 0.000 3.337 257 V HA 0.422 4.540 4.120 -0.002 0.000 0.307 257 V C 0.177 176.419 176.094 0.246 0.000 1.505 257 V CA 0.861 63.259 62.300 0.162 0.000 1.072 257 V CB -0.661 31.345 31.823 0.306 0.000 0.929 257 V HN 1.401 nan 8.190 nan 0.000 0.455 258 T N -1.096 113.554 114.554 0.159 0.000 2.868 258 T HA 0.806 5.155 4.350 -0.002 0.000 0.306 258 T C -1.189 173.546 174.700 0.058 0.000 1.224 258 T CA -0.586 61.616 62.100 0.170 0.000 1.012 258 T CB 2.588 71.548 68.868 0.152 0.000 1.221 258 T HN 0.261 nan 8.240 nan 0.000 0.499 259 L N 1.088 122.352 121.223 0.069 0.000 2.397 259 L HA 0.911 5.250 4.340 -0.002 0.000 0.251 259 L C -0.457 176.492 176.870 0.131 0.000 1.064 259 L CA -1.090 53.785 54.840 0.059 0.000 0.859 259 L CB 2.365 44.425 42.059 0.002 0.000 1.468 259 L HN 1.048 nan 8.230 nan 0.000 0.411 260 S N -0.731 115.068 115.700 0.166 0.000 2.570 260 S HA 0.930 5.399 4.470 -0.002 0.000 0.270 260 S C -1.052 173.728 174.600 0.300 0.000 1.149 260 S CA -0.015 58.293 58.200 0.179 0.000 0.837 260 S CB 2.199 65.389 63.200 -0.017 0.000 1.124 260 S HN 0.991 nan 8.310 nan 0.000 0.465 261 G N 0.917 109.898 108.800 0.303 0.000 2.695 261 G HA2 0.668 4.626 3.960 -0.002 0.000 0.290 261 G HA3 0.668 4.626 3.960 -0.002 0.000 0.290 261 G C -2.710 172.334 174.900 0.241 0.000 1.410 261 G CA -1.389 43.933 45.100 0.369 0.000 0.844 261 G HN 0.486 nan 8.290 nan 0.000 0.478 262 P HA 0.013 nan 4.420 nan 0.000 0.226 262 P C 0.875 178.270 177.300 0.159 0.000 1.153 262 P CA 1.121 64.311 63.100 0.150 0.000 0.777 262 P CB 0.217 31.994 31.700 0.127 0.000 0.794 263 D N -1.365 119.160 120.400 0.209 0.000 2.348 263 D HA 0.113 4.752 4.640 -0.002 0.000 0.211 263 D C 1.165 177.661 176.300 0.327 0.000 0.998 263 D CA 0.782 54.937 54.000 0.258 0.000 0.873 263 D CB 0.254 41.210 40.800 0.259 0.000 0.925 263 D HN 0.222 nan 8.370 nan 0.000 0.524 264 G N -0.030 108.940 108.800 0.284 0.000 2.384 264 G HA2 0.262 4.220 3.960 -0.002 0.000 0.150 264 G HA3 0.262 4.220 3.960 -0.002 0.000 0.150 264 G C -1.766 173.311 174.900 0.296 0.000 1.269 264 G CA -0.322 44.896 45.100 0.197 0.000 1.094 264 G HN 0.437 nan 8.290 nan 0.000 0.467 265 Y N -0.651 119.727 120.300 0.130 0.000 2.641 265 Y HA 0.744 5.293 4.550 -0.002 0.000 0.333 265 Y C -1.036 175.051 175.900 0.313 0.000 1.174 265 Y CA -1.071 57.116 58.100 0.145 0.000 1.057 265 Y CB 0.746 39.165 38.460 -0.068 0.000 1.322 265 Y HN 1.447 nan 8.280 nan 0.000 0.457 266 I N 0.938 121.704 120.570 0.326 0.000 2.797 266 I HA 0.768 4.936 4.170 -0.002 0.000 0.307 266 I C -1.867 174.505 176.117 0.424 0.000 1.033 266 I CA -1.247 60.220 61.300 0.279 0.000 1.071 266 I CB 2.171 40.347 38.000 0.293 0.000 1.255 266 I HN 0.708 nan 8.210 nan 0.000 0.445 267 Y N 3.222 123.684 120.300 0.270 0.000 2.391 267 Y HA 0.633 5.182 4.550 -0.002 0.000 0.341 267 Y C -1.591 174.442 175.900 0.221 0.000 0.965 267 Y CA -1.376 56.900 58.100 0.293 0.000 1.067 267 Y CB 1.630 40.330 38.460 0.399 0.000 1.199 267 Y HN 0.785 nan 8.280 nan 0.000 0.450 268 D N 8.652 128.794 120.400 -0.430 0.000 2.517 268 D HA 0.323 4.962 4.640 -0.002 0.000 0.263 268 D C -2.266 173.814 176.300 -0.366 0.000 1.233 268 D CA -2.185 51.625 54.000 -0.316 0.000 0.849 268 D CB 1.338 42.145 40.800 0.013 0.000 1.261 268 D HN 0.308 nan 8.370 nan 0.000 0.516 269 P HA -0.181 nan 4.420 nan 0.000 0.220 269 P C 0.824 178.076 177.300 -0.080 0.000 1.142 269 P CA 1.144 64.067 63.100 -0.294 0.000 0.801 269 P CB 0.397 31.963 31.700 -0.223 0.000 0.764 270 E N -0.768 119.379 120.200 -0.088 0.000 2.170 270 E HA 0.217 4.565 4.350 -0.002 0.000 0.191 270 E C 1.072 177.660 176.600 -0.020 0.000 0.981 270 E CA 0.734 57.115 56.400 -0.032 0.000 0.830 270 E CB -0.250 29.433 29.700 -0.029 0.000 0.775 270 E HN 0.219 nan 8.360 nan 0.000 0.470 271 G N 1.943 110.727 108.800 -0.028 0.000 3.069 271 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.686 271 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.686 271 G C -0.289 174.601 174.900 -0.018 0.000 1.161 271 G CA -0.703 44.390 45.100 -0.011 0.000 0.804 271 G HN 0.146 nan 8.290 nan 0.000 0.608 272 I N 2.539 123.101 120.570 -0.013 0.000 2.553 272 I HA 0.113 4.281 4.170 -0.002 0.000 0.295 272 I C 1.610 177.723 176.117 -0.006 0.000 1.128 272 I CA 0.806 62.103 61.300 -0.006 0.000 2.128 272 I CB -0.809 37.170 38.000 -0.034 0.000 1.543 272 I HN 0.647 nan 8.210 nan 0.000 0.970 273 T N -2.057 112.486 114.554 -0.017 0.000 3.084 273 T HA 0.116 4.465 4.350 -0.002 0.000 0.270 273 T C 0.637 175.337 174.700 0.000 0.000 1.008 273 T CA -0.355 61.739 62.100 -0.010 0.000 0.900 273 T CB -0.001 68.860 68.868 -0.011 0.000 1.084 273 T HN 0.466 nan 8.240 nan 0.000 0.538 274 T N -1.297 113.255 114.554 -0.003 0.000 2.940 274 T HA 0.503 4.851 4.350 -0.002 0.000 0.288 274 T C 0.854 175.593 174.700 0.064 0.000 1.033 274 T CA -0.826 61.287 62.100 0.022 0.000 1.033 274 T CB 2.369 71.243 68.868 0.011 0.000 1.079 274 T HN -0.010 nan 8.240 nan 0.000 0.496 275 E N 0.394 120.644 120.200 0.084 0.000 2.097 275 E HA -0.206 4.143 4.350 -0.002 0.000 0.196 275 E C 1.871 178.562 176.600 0.153 0.000 1.000 275 E CA 1.391 57.864 56.400 0.122 0.000 0.804 275 E CB 0.044 29.807 29.700 0.105 0.000 0.740 275 E HN 0.765 nan 8.360 nan 0.000 0.454 276 E N 0.668 120.954 120.200 0.145 0.000 2.031 276 E HA -0.190 4.159 4.350 -0.002 0.000 0.193 276 E C 2.072 178.831 176.600 0.265 0.000 0.994 276 E CA 1.060 57.591 56.400 0.218 0.000 0.800 276 E CB 0.093 29.939 29.700 0.244 0.000 0.752 276 E HN 0.110 nan 8.360 nan 0.000 0.447 277 K N 0.341 120.767 120.400 0.044 0.000 2.002 277 K HA -0.145 4.174 4.320 -0.002 0.000 0.209 277 K C 2.255 178.987 176.600 0.220 0.000 1.048 277 K CA 1.278 57.488 56.287 -0.129 0.000 0.930 277 K CB -0.200 32.115 32.500 -0.307 0.000 0.714 277 K HN 0.089 nan 8.250 nan 0.000 0.438 278 I N 1.890 122.576 120.570 0.193 0.000 2.118 278 I HA -0.378 3.791 4.170 -0.002 0.000 0.241 278 I C 1.853 178.204 176.117 0.390 0.000 1.070 278 I CA 1.313 62.783 61.300 0.283 0.000 1.327 278 I CB -0.400 37.732 38.000 0.219 0.000 1.034 278 I HN 0.247 nan 8.210 nan 0.000 0.405 279 N N 0.009 118.903 118.700 0.324 0.000 2.205 279 N HA -0.260 4.479 4.740 -0.002 0.000 0.186 279 N C 1.836 177.474 175.510 0.213 0.000 1.015 279 N CA 1.337 54.535 53.050 0.247 0.000 0.862 279 N CB -0.621 37.986 38.487 0.200 0.000 0.986 279 N HN 0.392 nan 8.380 nan 0.000 0.429 280 Y N 1.875 122.297 120.300 0.203 0.000 2.315 280 Y HA -0.065 4.484 4.550 -0.002 0.000 0.288 280 Y C 2.290 178.300 175.900 0.185 0.000 1.154 280 Y CA 1.097 59.319 58.100 0.203 0.000 1.229 280 Y CB -0.270 38.380 38.460 0.317 0.000 0.980 280 Y HN 0.011 nan 8.280 nan 0.000 0.540 281 M N -1.069 118.611 119.600 0.134 0.000 2.149 281 M HA -0.254 4.225 4.480 -0.002 0.000 0.261 281 M C 2.092 178.372 176.300 -0.033 0.000 1.064 281 M CA 1.545 56.906 55.300 0.102 0.000 1.102 281 M CB -0.568 32.199 32.600 0.279 0.000 1.369 281 M HN 0.260 nan 8.290 nan 0.000 0.408 282 L N -0.263 120.886 121.223 -0.124 0.000 2.093 282 L HA -0.179 4.160 4.340 -0.002 0.000 0.208 282 L C 2.610 179.372 176.870 -0.179 0.000 1.085 282 L CA 1.185 55.890 54.840 -0.225 0.000 0.755 282 L CB -0.640 41.227 42.059 -0.321 0.000 0.904 282 L HN 0.384 nan 8.230 nan 0.000 0.435 283 E N 0.374 120.439 120.200 -0.226 0.000 2.012 283 E HA -0.259 4.090 4.350 -0.002 0.000 0.197 283 E C 2.264 178.682 176.600 -0.304 0.000 1.007 283 E CA 1.782 58.023 56.400 -0.265 0.000 0.816 283 E CB -0.125 29.356 29.700 -0.365 0.000 0.762 283 E HN 0.468 nan 8.360 nan 0.000 0.451 284 M N 0.148 119.454 119.600 -0.491 0.000 2.195 284 M HA -0.197 4.281 4.480 -0.002 0.000 0.260 284 M C 2.308 178.524 176.300 -0.140 0.000 1.066 284 M CA 1.250 56.311 55.300 -0.398 0.000 1.089 284 M CB -0.383 31.881 32.600 -0.561 0.000 1.377 284 M HN -0.083 nan 8.290 nan 0.000 0.411 285 R N 1.329 121.831 120.500 0.002 0.000 2.057 285 R HA 0.041 4.380 4.340 -0.002 0.000 0.229 285 R C 2.115 178.441 176.300 0.044 0.000 1.136 285 R CA 2.020 58.217 56.100 0.161 0.000 0.952 285 R CB -1.114 29.241 30.300 0.091 0.000 0.848 285 R HN 0.306 nan 8.270 nan 0.000 0.430 286 A N 0.417 123.216 122.820 -0.035 0.000 1.848 286 A HA -0.288 4.030 4.320 -0.002 0.000 0.217 286 A C 2.222 179.790 177.584 -0.027 0.000 1.220 286 A CA 3.374 55.386 52.037 -0.043 0.000 0.645 286 A CB -1.708 17.252 19.000 -0.067 0.000 0.842 286 A HN 0.663 nan 8.150 nan 0.000 0.451 287 S N -0.668 115.002 115.700 -0.050 0.000 2.471 287 S HA -0.146 4.322 4.470 -0.002 0.000 0.260 287 S C 1.910 176.499 174.600 -0.017 0.000 1.116 287 S CA 2.396 60.570 58.200 -0.042 0.000 1.069 287 S CB -1.528 61.626 63.200 -0.077 0.000 0.897 287 S HN 2.470 nan 8.310 nan 0.000 0.471 288 G N 0.773 109.576 108.800 0.005 0.000 2.187 288 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.261 288 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.261 288 G C 0.807 175.721 174.900 0.024 0.000 1.000 288 G CA 0.799 45.915 45.100 0.027 0.000 0.718 288 G HN 0.644 nan 8.290 nan 0.000 0.519 289 R N -0.458 120.043 120.500 0.002 0.000 2.127 289 R HA 0.067 4.405 4.340 -0.002 0.000 0.217 289 R C 1.399 177.706 176.300 0.012 0.000 1.074 289 R CA 0.644 56.737 56.100 -0.011 0.000 0.991 289 R CB -0.077 30.193 30.300 -0.050 0.000 0.895 289 R HN 0.386 nan 8.270 nan 0.000 0.450 290 N N 0.328 119.052 118.700 0.040 0.000 2.780 290 N HA -0.139 4.600 4.740 -0.002 0.000 0.248 290 N C -1.703 173.856 175.510 0.082 0.000 1.102 290 N CA 1.047 54.193 53.050 0.159 0.000 0.697 290 N CB -0.624 37.954 38.487 0.151 0.000 1.028 290 N HN 0.179 nan 8.380 nan 0.000 0.554 291 K N -0.896 119.432 120.400 -0.121 0.000 2.471 291 K HA 0.463 4.782 4.320 -0.002 0.000 0.252 291 K C 0.541 176.974 176.600 -0.278 0.000 0.938 291 K CA -0.757 55.457 56.287 -0.122 0.000 0.796 291 K CB 2.481 34.917 32.500 -0.107 0.000 1.161 291 K HN -0.057 nan 8.250 nan 0.000 0.425 292 V N 3.032 122.873 119.914 -0.122 0.000 3.041 292 V HA -0.181 3.937 4.120 -0.002 0.000 0.260 292 V C 1.997 178.071 176.094 -0.034 0.000 1.105 292 V CA 1.650 63.902 62.300 -0.080 0.000 1.125 292 V CB -0.091 31.843 31.823 0.185 0.000 0.730 292 V HN 0.868 nan 8.190 nan 0.000 0.479 293 Q N -0.154 119.502 119.800 -0.240 0.000 2.112 293 Q HA -0.288 4.051 4.340 -0.002 0.000 0.206 293 Q C 1.855 177.728 176.000 -0.213 0.000 0.987 293 Q CA 2.464 57.933 55.803 -0.557 0.000 0.858 293 Q CB -0.135 28.074 28.738 -0.882 0.000 0.905 293 Q HN 0.696 nan 8.270 nan 0.000 0.420 294 D N -0.660 119.664 120.400 -0.126 0.000 2.191 294 D HA -0.229 4.409 4.640 -0.002 0.000 0.195 294 D C 1.461 177.862 176.300 0.168 0.000 1.003 294 D CA 1.297 55.302 54.000 0.008 0.000 0.867 294 D CB -0.385 40.433 40.800 0.030 0.000 0.926 294 D HN 0.436 nan 8.370 nan 0.000 0.450 295 Y N 0.848 121.226 120.300 0.129 0.000 2.314 295 Y HA 0.037 4.586 4.550 -0.002 0.000 0.293 295 Y C 2.209 178.220 175.900 0.185 0.000 1.129 295 Y CA 1.272 59.540 58.100 0.280 0.000 1.201 295 Y CB -0.119 38.483 38.460 0.238 0.000 0.999 295 Y HN -0.050 nan 8.280 nan 0.000 0.541 296 A N -0.358 122.615 122.820 0.254 0.000 1.930 296 A HA -0.091 4.228 4.320 -0.002 0.000 0.215 296 A C 1.958 179.535 177.584 -0.011 0.000 1.176 296 A CA 1.532 53.671 52.037 0.170 0.000 0.632 296 A CB -0.634 18.468 19.000 0.169 0.000 0.819 296 A HN 0.444 nan 8.150 nan 0.000 0.445 297 D N -0.169 120.182 120.400 -0.082 0.000 2.084 297 D HA -0.133 4.506 4.640 -0.002 0.000 0.194 297 D C 1.934 178.108 176.300 -0.210 0.000 0.990 297 D CA 1.459 55.378 54.000 -0.135 0.000 0.826 297 D CB -0.135 40.581 40.800 -0.141 0.000 0.971 297 D HN 0.334 nan 8.370 nan 0.000 0.453 298 K N -0.498 119.727 120.400 -0.291 0.000 2.009 298 K HA -0.110 4.209 4.320 -0.002 0.000 0.210 298 K C 1.867 178.026 176.600 -0.735 0.000 1.049 298 K CA 1.156 57.090 56.287 -0.588 0.000 0.929 298 K CB -0.235 31.733 32.500 -0.886 0.000 0.714 298 K HN 0.071 nan 8.250 nan 0.000 0.440 299 F N -0.697 118.993 119.950 -0.433 0.000 2.776 299 F HA 0.247 4.773 4.527 -0.002 0.000 0.300 299 F C 0.985 176.668 175.800 -0.195 0.000 1.116 299 F CA 0.497 58.280 58.000 -0.362 0.000 1.375 299 F CB 0.754 39.434 39.000 -0.535 0.000 1.109 299 F HN 0.204 nan 8.300 nan 0.000 0.585 300 G N 1.699 110.471 108.800 -0.046 0.000 2.326 300 G HA2 -0.102 3.857 3.960 -0.002 0.000 0.286 300 G HA3 -0.102 3.857 3.960 -0.002 0.000 0.286 300 G C -0.323 174.589 174.900 0.021 0.000 1.096 300 G CA 0.132 45.215 45.100 -0.028 0.000 1.003 300 G HN 0.481 nan 8.290 nan 0.000 0.503 301 V N -3.563 116.389 119.914 0.063 0.000 2.960 301 V HA 0.788 4.907 4.120 -0.002 0.000 0.315 301 V C 0.538 176.673 176.094 0.069 0.000 1.087 301 V CA -1.683 60.666 62.300 0.082 0.000 0.982 301 V CB 1.849 33.780 31.823 0.181 0.000 1.039 301 V HN 0.350 nan 8.190 nan 0.000 0.437 302 Q N 1.560 121.373 119.800 0.022 0.000 2.304 302 Q HA 0.179 4.518 4.340 -0.002 0.000 0.301 302 Q C -1.085 174.862 176.000 -0.087 0.000 1.063 302 Q CA 0.703 56.416 55.803 -0.150 0.000 0.947 302 Q CB 0.586 29.138 28.738 -0.310 0.000 1.201 302 Q HN 0.813 nan 8.270 nan 0.000 0.389 303 F N 4.039 123.726 119.950 -0.439 0.000 2.610 303 F HA 0.330 4.856 4.527 -0.002 0.000 0.355 303 F C -1.684 173.890 175.800 -0.376 0.000 1.140 303 F CA -1.341 56.498 58.000 -0.268 0.000 1.037 303 F CB 0.501 39.432 39.000 -0.115 0.000 1.287 303 F HN 0.275 nan 8.300 nan 0.000 0.457 304 F N 7.308 126.708 119.950 -0.917 0.000 2.377 304 F HA 0.436 4.962 4.527 -0.002 0.000 0.360 304 F C -2.116 173.066 175.800 -1.031 0.000 1.147 304 F CA -2.986 54.496 58.000 -0.862 0.000 1.170 304 F CB -0.217 38.408 39.000 -0.624 0.000 1.339 304 F HN 0.266 nan 8.300 nan 0.000 0.552 305 P HA 0.072 nan 4.420 nan 0.000 0.269 305 P C 0.869 178.082 177.300 -0.145 0.000 1.217 305 P CA 0.260 63.031 63.100 -0.548 0.000 0.783 305 P CB 0.787 32.388 31.700 -0.166 0.000 0.898 306 G N 0.287 109.082 108.800 -0.009 0.000 2.296 306 G HA2 -0.259 3.699 3.960 -0.002 0.000 0.282 306 G HA3 -0.259 3.699 3.960 -0.002 0.000 0.282 306 G C -0.125 174.797 174.900 0.036 0.000 1.014 306 G CA 0.254 45.375 45.100 0.036 0.000 0.812 306 G HN 0.653 nan 8.290 nan 0.000 0.508 307 E N -0.802 119.432 120.200 0.056 0.000 2.293 307 E HA 0.419 4.768 4.350 -0.002 0.000 0.270 307 E C -0.142 176.508 176.600 0.084 0.000 0.879 307 E CA -0.960 55.490 56.400 0.083 0.000 0.756 307 E CB 1.668 31.448 29.700 0.134 0.000 1.208 307 E HN 0.232 nan 8.360 nan 0.000 0.428 308 K N 2.077 122.404 120.400 -0.121 0.000 2.154 308 K HA 0.192 4.511 4.320 -0.002 0.000 0.264 308 K C -1.806 174.194 176.600 -1.000 0.000 1.008 308 K CA -1.517 54.490 56.287 -0.467 0.000 0.937 308 K CB 0.800 33.081 32.500 -0.364 0.000 1.002 308 K HN 0.181 nan 8.250 nan 0.000 0.469 309 P HA -0.004 nan 4.420 nan 0.000 0.257 309 P C -0.091 176.592 177.300 -1.028 0.000 1.281 309 P CA 0.165 62.094 63.100 -1.952 0.000 0.826 309 P CB 0.042 30.822 31.700 -1.535 0.000 1.237 310 W N 0.372 121.449 121.300 -0.371 0.000 2.424 310 W HA -0.030 4.629 4.660 -0.002 0.000 0.264 310 W C 2.200 178.613 176.519 -0.176 0.000 1.229 310 W CA 0.385 57.614 57.345 -0.193 0.000 1.208 310 W CB -0.993 28.406 29.460 -0.100 0.000 1.127 310 W HN 0.058 nan 8.180 nan 0.000 0.588 311 G N -0.381 108.359 108.800 -0.100 0.000 2.464 311 G HA2 -0.105 3.854 3.960 -0.002 0.000 0.217 311 G HA3 -0.105 3.854 3.960 -0.002 0.000 0.217 311 G C 0.877 175.700 174.900 -0.129 0.000 1.138 311 G CA -0.086 44.952 45.100 -0.104 0.000 0.793 311 G HN 0.023 nan 8.290 nan 0.000 0.539 312 Q N 0.468 120.143 119.800 -0.209 0.000 2.337 312 Q HA 0.120 4.459 4.340 -0.002 0.000 0.270 312 Q C -0.218 175.725 176.000 -0.094 0.000 1.002 312 Q CA 0.134 55.812 55.803 -0.209 0.000 0.888 312 Q CB 1.255 29.811 28.738 -0.304 0.000 1.222 312 Q HN 0.242 nan 8.270 nan 0.000 0.400 313 K N 2.379 122.727 120.400 -0.086 0.000 2.338 313 K HA 0.246 4.565 4.320 -0.002 0.000 0.290 313 K C -0.439 176.170 176.600 0.016 0.000 1.069 313 K CA -0.242 56.034 56.287 -0.017 0.000 0.941 313 K CB 0.131 32.625 32.500 -0.010 0.000 1.023 313 K HN 0.445 nan 8.250 nan 0.000 0.477 314 V N 0.175 120.122 119.914 0.055 0.000 3.160 314 V HA 0.350 4.468 4.120 -0.002 0.000 0.310 314 V C 0.212 176.370 176.094 0.106 0.000 1.181 314 V CA -0.802 61.552 62.300 0.089 0.000 1.047 314 V CB 1.914 33.804 31.823 0.110 0.000 1.068 314 V HN 0.597 nan 8.190 nan 0.000 0.441 315 D N 0.491 120.965 120.400 0.123 0.000 2.149 315 D HA 0.216 4.855 4.640 -0.002 0.000 0.201 315 D C 0.419 176.856 176.300 0.227 0.000 0.972 315 D CA 1.884 55.984 54.000 0.168 0.000 0.835 315 D CB 0.329 41.221 40.800 0.154 0.000 0.966 315 D HN 0.572 nan 8.370 nan 0.000 0.476 316 I N 1.135 121.804 120.570 0.166 0.000 2.607 316 I HA 0.201 4.370 4.170 -0.002 0.000 0.290 316 I C -0.753 175.434 176.117 0.116 0.000 1.129 316 I CA -0.633 60.761 61.300 0.156 0.000 1.042 316 I CB 3.048 41.090 38.000 0.069 0.000 1.242 316 I HN -0.297 nan 8.210 nan 0.000 0.421 317 I N 6.517 127.139 120.570 0.086 0.000 2.321 317 I HA 0.432 4.601 4.170 -0.002 0.000 0.291 317 I C -0.435 175.577 176.117 -0.176 0.000 0.998 317 I CA -0.303 61.005 61.300 0.014 0.000 1.227 317 I CB 1.425 39.416 38.000 -0.016 0.000 1.368 317 I HN 0.545 nan 8.210 nan 0.000 0.466 318 M N 8.618 128.164 119.600 -0.090 0.000 2.007 318 M HA 0.289 4.768 4.480 -0.002 0.000 0.285 318 M C -2.671 173.603 176.300 -0.043 0.000 0.893 318 M CA -1.509 53.705 55.300 -0.143 0.000 0.925 318 M CB 2.164 34.726 32.600 -0.064 0.000 1.568 318 M HN 0.151 nan 8.290 nan 0.000 0.414 319 P HA 0.213 nan 4.420 nan 0.000 0.280 319 P C -0.353 176.948 177.300 0.001 0.000 1.300 319 P CA -0.290 62.803 63.100 -0.011 0.000 0.785 319 P CB 0.491 32.046 31.700 -0.241 0.000 0.874 320 C N 3.419 122.762 119.300 0.072 0.000 2.778 320 C HA 0.605 5.064 4.460 -0.002 0.000 0.252 320 C C 1.401 176.393 174.990 0.004 0.000 1.693 320 C CA 0.277 59.300 59.018 0.009 0.000 1.724 320 C CB -1.047 26.695 27.740 0.003 0.000 3.153 320 C HN 0.604 nan 8.230 nan 0.000 0.493 321 A N 1.022 123.859 122.820 0.028 0.000 1.795 321 A HA 0.707 5.025 4.320 -0.002 0.000 0.182 321 A C 0.676 178.265 177.584 0.008 0.000 2.073 321 A CA 0.702 52.739 52.037 0.001 0.000 1.402 321 A CB -0.224 18.786 19.000 0.016 0.000 0.977 321 A HN 0.431 nan 8.150 nan 0.000 0.648 322 T N -1.829 112.751 114.554 0.043 0.000 2.910 322 T HA 0.590 4.939 4.350 -0.002 0.000 0.287 322 T C -0.242 174.490 174.700 0.052 0.000 1.050 322 T CA -0.663 61.461 62.100 0.039 0.000 1.011 322 T CB 1.146 70.040 68.868 0.042 0.000 1.195 322 T HN 0.431 nan 8.240 nan 0.000 0.540 323 Q N 0.751 120.580 119.800 0.049 0.000 2.584 323 Q HA 0.102 4.441 4.340 -0.002 0.000 0.235 323 Q C 0.180 176.209 176.000 0.048 0.000 1.079 323 Q CA -0.192 55.642 55.803 0.051 0.000 0.977 323 Q CB 0.128 28.903 28.738 0.062 0.000 1.293 323 Q HN 0.707 nan 8.270 nan 0.000 0.553 324 N N 2.056 120.775 118.700 0.032 0.000 2.693 324 N HA -0.260 4.479 4.740 -0.002 0.000 0.255 324 N C 0.111 175.650 175.510 0.048 0.000 0.975 324 N CA 0.996 54.059 53.050 0.022 0.000 0.792 324 N CB -0.587 37.904 38.487 0.006 0.000 0.931 324 N HN 0.620 nan 8.380 nan 0.000 0.541 325 D N 0.074 120.519 120.400 0.075 0.000 2.106 325 D HA -0.039 4.600 4.640 -0.002 0.000 0.203 325 D C 0.246 176.637 176.300 0.152 0.000 0.977 325 D CA 0.755 54.846 54.000 0.152 0.000 0.844 325 D CB 0.306 41.239 40.800 0.223 0.000 1.002 325 D HN 0.094 nan 8.370 nan 0.000 0.461 326 V N 3.373 123.309 119.914 0.035 0.000 2.405 326 V HA 0.133 4.252 4.120 -0.002 0.000 0.264 326 V C -0.057 176.016 176.094 -0.035 0.000 1.048 326 V CA -0.353 61.907 62.300 -0.066 0.000 0.966 326 V CB 0.752 32.441 31.823 -0.224 0.000 1.015 326 V HN 0.259 nan 8.190 nan 0.000 0.477 327 D N 3.709 124.102 120.400 -0.012 0.000 2.549 327 D HA 0.256 4.895 4.640 -0.002 0.000 0.270 327 D C 1.265 177.523 176.300 -0.070 0.000 1.181 327 D CA -0.839 53.139 54.000 -0.036 0.000 1.070 327 D CB 0.789 41.576 40.800 -0.020 0.000 1.154 327 D HN 0.186 nan 8.370 nan 0.000 0.602 328 L N -0.538 120.625 121.223 -0.100 0.000 2.013 328 L HA -0.198 4.141 4.340 -0.002 0.000 0.212 328 L C 2.211 178.975 176.870 -0.177 0.000 1.073 328 L CA 1.845 56.576 54.840 -0.182 0.000 0.753 328 L CB -0.324 41.605 42.059 -0.216 0.000 0.890 328 L HN 0.584 nan 8.230 nan 0.000 0.432 329 E N -0.757 119.377 120.200 -0.110 0.000 2.049 329 E HA -0.286 4.063 4.350 -0.002 0.000 0.198 329 E C 2.089 178.668 176.600 -0.036 0.000 1.007 329 E CA 1.662 58.019 56.400 -0.072 0.000 0.809 329 E CB 0.102 29.781 29.700 -0.034 0.000 0.749 329 E HN 0.538 nan 8.360 nan 0.000 0.450 330 Q N -0.548 119.252 119.800 -0.000 0.000 2.172 330 Q HA -0.054 4.284 4.340 -0.002 0.000 0.200 330 Q C 2.061 178.066 176.000 0.009 0.000 0.964 330 Q CA 1.051 56.887 55.803 0.056 0.000 0.855 330 Q CB -0.294 28.535 28.738 0.150 0.000 0.918 330 Q HN 0.270 nan 8.270 nan 0.000 0.444 331 A N 2.161 124.954 122.820 -0.045 0.000 1.908 331 A HA -0.201 4.118 4.320 -0.002 0.000 0.218 331 A C 2.088 179.734 177.584 0.103 0.000 1.181 331 A CA 1.497 53.523 52.037 -0.018 0.000 0.627 331 A CB -0.338 18.682 19.000 0.033 0.000 0.818 331 A HN 0.255 nan 8.150 nan 0.000 0.445 332 K N 0.098 120.515 120.400 0.028 0.000 2.147 332 K HA -0.159 4.160 4.320 -0.002 0.000 0.205 332 K C 1.883 178.522 176.600 0.064 0.000 1.049 332 K CA 1.515 57.837 56.287 0.058 0.000 0.936 332 K CB -0.206 32.224 32.500 -0.116 0.000 0.722 332 K HN 0.558 nan 8.250 nan 0.000 0.446 333 K N 0.839 121.261 120.400 0.036 0.000 2.062 333 K HA -0.039 4.280 4.320 -0.002 0.000 0.205 333 K C 2.230 178.857 176.600 0.046 0.000 1.051 333 K CA 1.014 57.322 56.287 0.036 0.000 0.941 333 K CB -0.229 32.293 32.500 0.037 0.000 0.719 333 K HN 0.077 nan 8.250 nan 0.000 0.440 334 I N 1.353 121.954 120.570 0.052 0.000 2.163 334 I HA -0.299 3.870 4.170 -0.002 0.000 0.243 334 I C 2.381 178.512 176.117 0.024 0.000 1.085 334 I CA 1.174 62.499 61.300 0.042 0.000 1.347 334 I CB -0.388 37.613 38.000 0.003 0.000 1.044 334 I HN -0.073 nan 8.210 nan 0.000 0.408 335 V N 1.124 121.060 119.914 0.038 0.000 2.233 335 V HA -0.360 3.759 4.120 -0.002 0.000 0.247 335 V C 2.769 178.874 176.094 0.018 0.000 1.050 335 V CA 2.149 64.460 62.300 0.017 0.000 1.010 335 V CB -1.199 30.682 31.823 0.098 0.000 0.637 335 V HN 0.538 nan 8.190 nan 0.000 0.444 336 A N 0.290 123.135 122.820 0.042 0.000 1.971 336 A HA -0.311 4.007 4.320 -0.002 0.000 0.222 336 A C 1.922 179.514 177.584 0.014 0.000 1.182 336 A CA 2.438 54.491 52.037 0.027 0.000 0.649 336 A CB -0.810 18.206 19.000 0.027 0.000 0.818 336 A HN 0.608 nan 8.150 nan 0.000 0.458 337 N N -0.002 118.708 118.700 0.015 0.000 2.521 337 N HA -0.061 4.678 4.740 -0.002 0.000 0.188 337 N C 0.112 175.627 175.510 0.009 0.000 1.146 337 N CA 0.512 53.570 53.050 0.013 0.000 0.893 337 N CB -0.535 37.963 38.487 0.019 0.000 0.975 337 N HN 0.523 nan 8.380 nan 0.000 0.451 338 N N -0.247 118.452 118.700 -0.002 0.000 2.747 338 N HA -0.162 4.577 4.740 -0.002 0.000 0.249 338 N C -1.033 174.468 175.510 -0.014 0.000 1.107 338 N CA 0.263 53.304 53.050 -0.015 0.000 0.707 338 N CB -1.167 37.314 38.487 -0.010 0.000 1.054 338 N HN -0.064 nan 8.380 nan 0.000 0.555 339 V N 1.277 121.190 119.914 -0.003 0.000 2.470 339 V HA -0.002 4.117 4.120 -0.002 0.000 0.276 339 V C 1.667 177.732 176.094 -0.049 0.000 1.040 339 V CA 0.435 62.742 62.300 0.011 0.000 1.008 339 V CB 1.603 33.460 31.823 0.057 0.000 0.990 339 V HN 0.249 nan 8.190 nan 0.000 0.477 340 K N 4.016 124.339 120.400 -0.128 0.000 2.116 340 K HA -0.002 4.317 4.320 -0.002 0.000 0.203 340 K C -0.133 176.255 176.600 -0.354 0.000 1.052 340 K CA 0.787 56.879 56.287 -0.324 0.000 0.952 340 K CB 0.119 32.252 32.500 -0.611 0.000 0.729 340 K HN 0.613 nan 8.250 nan 0.000 0.446 341 Y N 0.353 120.698 120.300 0.075 0.000 2.385 341 Y HA 0.213 4.762 4.550 -0.002 0.000 0.341 341 Y C -1.079 174.876 175.900 0.093 0.000 0.965 341 Y CA -0.990 57.161 58.100 0.084 0.000 1.180 341 Y CB 0.703 39.203 38.460 0.067 0.000 1.139 341 Y HN -0.023 nan 8.280 nan 0.000 0.502 342 Y N 5.006 125.361 120.300 0.092 0.000 2.345 342 Y HA 0.591 5.140 4.550 -0.002 0.000 0.331 342 Y C -1.304 174.586 175.900 -0.017 0.000 0.959 342 Y CA -1.317 56.773 58.100 -0.016 0.000 1.204 342 Y CB 0.614 39.024 38.460 -0.083 0.000 1.135 342 Y HN 0.416 nan 8.280 nan 0.000 0.477 343 I N 6.452 126.757 120.570 -0.443 0.000 2.437 343 I HA 0.222 4.391 4.170 -0.002 0.000 0.279 343 I C -0.415 175.430 176.117 -0.455 0.000 1.028 343 I CA -0.745 60.364 61.300 -0.317 0.000 1.142 343 I CB 1.357 39.262 38.000 -0.158 0.000 1.266 343 I HN 0.655 nan 8.210 nan 0.000 0.461 344 E N 3.958 123.907 120.200 -0.419 0.000 2.366 344 E HA 0.170 4.519 4.350 -0.002 0.000 0.266 344 E C 0.333 176.782 176.600 -0.252 0.000 1.015 344 E CA -0.043 56.153 56.400 -0.340 0.000 0.906 344 E CB 2.071 31.651 29.700 -0.201 0.000 0.979 344 E HN 0.396 nan 8.360 nan 0.000 0.443 345 V N 2.395 122.186 119.914 -0.204 0.000 2.948 345 V HA 0.100 4.219 4.120 -0.002 0.000 0.234 345 V C 0.757 176.785 176.094 -0.110 0.000 1.205 345 V CA 0.692 62.900 62.300 -0.155 0.000 1.234 345 V CB 0.059 31.807 31.823 -0.126 0.000 1.020 345 V HN 0.725 nan 8.190 nan 0.000 0.491 346 A N 0.760 123.530 122.820 -0.083 0.000 2.409 346 A HA 0.203 4.522 4.320 -0.002 0.000 0.246 346 A C 0.162 177.718 177.584 -0.047 0.000 1.099 346 A CA 0.117 52.122 52.037 -0.053 0.000 0.789 346 A CB -0.410 18.575 19.000 -0.026 0.000 1.053 346 A HN 0.528 nan 8.150 nan 0.000 0.503 347 N N 0.003 118.688 118.700 -0.025 0.000 2.475 347 N HA 0.272 5.010 4.740 -0.002 0.000 0.267 347 N C 0.319 175.854 175.510 0.042 0.000 1.169 347 N CA 0.413 53.464 53.050 0.002 0.000 0.947 347 N CB 0.007 38.497 38.487 0.006 0.000 1.061 347 N HN 0.721 nan 8.380 nan 0.000 0.466 348 M N 3.755 123.386 119.600 0.050 0.000 2.259 348 M HA -0.134 4.344 4.480 -0.002 0.000 0.188 348 M C -1.938 174.383 176.300 0.034 0.000 0.665 348 M CA 0.027 55.361 55.300 0.057 0.000 0.464 348 M CB 0.023 32.696 32.600 0.121 0.000 1.063 348 M HN 0.460 nan 8.290 nan 0.000 0.912 349 P HA 0.132 nan 4.420 nan 0.000 0.249 349 P C -0.335 176.974 177.300 0.015 0.000 1.229 349 P CA 0.759 63.865 63.100 0.011 0.000 0.788 349 P CB 0.298 31.980 31.700 -0.031 0.000 1.072 350 T N -0.430 114.136 114.554 0.020 0.000 2.861 350 T HA 0.400 4.749 4.350 -0.002 0.000 0.287 350 T C 0.079 174.770 174.700 -0.015 0.000 1.003 350 T CA -0.470 61.639 62.100 0.015 0.000 0.977 350 T CB 1.666 70.574 68.868 0.067 0.000 0.996 350 T HN 0.014 nan 8.240 nan 0.000 0.448 351 T N 0.392 114.927 114.554 -0.032 0.000 2.813 351 T HA 0.187 4.536 4.350 -0.002 0.000 0.297 351 T C 1.309 175.977 174.700 -0.055 0.000 1.036 351 T CA -0.643 61.428 62.100 -0.047 0.000 1.044 351 T CB 0.459 69.298 68.868 -0.049 0.000 0.993 351 T HN 0.540 nan 8.240 nan 0.000 0.535 352 N N 1.198 119.859 118.700 -0.065 0.000 2.188 352 N HA -0.140 4.599 4.740 -0.002 0.000 0.184 352 N C 1.580 177.060 175.510 -0.051 0.000 1.018 352 N CA 1.383 54.395 53.050 -0.063 0.000 0.858 352 N CB -0.142 38.300 38.487 -0.075 0.000 0.989 352 N HN 0.722 nan 8.380 nan 0.000 0.426 353 E N 1.905 122.073 120.200 -0.053 0.000 2.085 353 E HA -0.131 4.217 4.350 -0.002 0.000 0.194 353 E C 2.114 178.700 176.600 -0.022 0.000 0.994 353 E CA 1.324 57.698 56.400 -0.045 0.000 0.801 353 E CB -0.374 29.285 29.700 -0.067 0.000 0.743 353 E HN 0.379 nan 8.360 nan 0.000 0.453 354 A N 0.787 123.581 122.820 -0.043 0.000 1.933 354 A HA -0.148 4.171 4.320 -0.002 0.000 0.218 354 A C 2.176 179.738 177.584 -0.037 0.000 1.175 354 A CA 1.223 53.239 52.037 -0.036 0.000 0.628 354 A CB -0.623 18.328 19.000 -0.082 0.000 0.814 354 A HN 0.235 nan 8.150 nan 0.000 0.444 355 L N -0.103 121.084 121.223 -0.060 0.000 2.017 355 L HA -0.148 4.191 4.340 -0.002 0.000 0.208 355 L C 2.571 179.402 176.870 -0.066 0.000 1.073 355 L CA 1.742 56.535 54.840 -0.078 0.000 0.745 355 L CB -0.475 41.551 42.059 -0.055 0.000 0.894 355 L HN 0.300 nan 8.230 nan 0.000 0.432 356 R N -1.173 119.310 120.500 -0.029 0.000 2.073 356 R HA -0.204 4.135 4.340 -0.002 0.000 0.234 356 R C 2.254 178.543 176.300 -0.018 0.000 1.134 356 R CA 1.699 57.784 56.100 -0.024 0.000 0.952 356 R CB -1.531 28.768 30.300 -0.002 0.000 0.850 356 R HN 0.343 nan 8.270 nan 0.000 0.433 357 F N 2.087 121.969 119.950 -0.113 0.000 2.043 357 F HA -0.209 4.317 4.527 -0.002 0.000 0.297 357 F C 2.263 177.981 175.800 -0.136 0.000 1.121 357 F CA 1.492 59.423 58.000 -0.116 0.000 1.199 357 F CB -0.562 38.364 39.000 -0.123 0.000 0.968 357 F HN -0.113 nan 8.300 nan 0.000 0.478 358 L N -0.558 120.487 121.223 -0.297 0.000 2.079 358 L HA -0.282 4.056 4.340 -0.002 0.000 0.210 358 L C 2.591 179.275 176.870 -0.310 0.000 1.081 358 L CA 1.539 56.139 54.840 -0.400 0.000 0.752 358 L CB -0.571 41.244 42.059 -0.408 0.000 0.896 358 L HN 0.270 nan 8.230 nan 0.000 0.433 359 M N -1.152 118.321 119.600 -0.212 0.000 2.296 359 M HA -0.197 4.282 4.480 -0.002 0.000 0.265 359 M C 2.121 178.329 176.300 -0.153 0.000 1.064 359 M CA 1.469 56.679 55.300 -0.149 0.000 1.109 359 M CB -0.178 32.360 32.600 -0.102 0.000 1.396 359 M HN 0.308 nan 8.290 nan 0.000 0.430 360 Q N 0.007 119.690 119.800 -0.194 0.000 2.230 360 Q HA -0.053 4.285 4.340 -0.002 0.000 0.202 360 Q C 0.169 176.049 176.000 -0.201 0.000 0.963 360 Q CA 0.454 56.154 55.803 -0.172 0.000 0.866 360 Q CB 0.082 28.722 28.738 -0.163 0.000 0.931 360 Q HN 0.435 nan 8.270 nan 0.000 0.452 361 Q N 1.974 121.601 119.800 -0.289 0.000 2.244 361 Q HA -0.003 4.336 4.340 -0.002 0.000 0.276 361 Q C -1.692 174.217 176.000 -0.152 0.000 1.122 361 Q CA -0.681 54.971 55.803 -0.252 0.000 0.920 361 Q CB 0.251 28.794 28.738 -0.325 0.000 1.186 361 Q HN 0.174 nan 8.270 nan 0.000 0.393 362 P HA -0.184 nan 4.420 nan 0.000 0.216 362 P C 0.418 177.686 177.300 -0.053 0.000 1.150 362 P CA 1.322 64.382 63.100 -0.066 0.000 0.837 362 P CB 0.335 32.002 31.700 -0.054 0.000 0.786 363 N N -1.553 117.103 118.700 -0.073 0.000 2.463 363 N HA 0.107 4.846 4.740 -0.002 0.000 0.181 363 N C 0.863 176.320 175.510 -0.088 0.000 1.078 363 N CA -0.138 52.872 53.050 -0.067 0.000 0.902 363 N CB -0.062 38.383 38.487 -0.070 0.000 0.970 363 N HN 0.203 nan 8.380 nan 0.000 0.451 364 M N 1.084 120.626 119.600 -0.097 0.000 2.255 364 M HA 0.197 4.675 4.480 -0.002 0.000 0.336 364 M C -0.575 175.697 176.300 -0.046 0.000 1.135 364 M CA -0.202 55.035 55.300 -0.106 0.000 1.145 364 M CB 1.938 34.466 32.600 -0.120 0.000 1.473 364 M HN -0.270 nan 8.290 nan 0.000 0.462 365 V N 3.216 123.116 119.914 -0.023 0.000 2.409 365 V HA 0.397 4.516 4.120 -0.002 0.000 0.291 365 V C -0.623 175.534 176.094 0.104 0.000 1.020 365 V CA -0.683 61.666 62.300 0.082 0.000 0.848 365 V CB 1.765 33.741 31.823 0.256 0.000 0.990 365 V HN 0.559 nan 8.190 nan 0.000 0.430 366 V N 4.527 124.466 119.914 0.043 0.000 2.378 366 V HA 0.758 4.877 4.120 -0.002 0.000 0.288 366 V C 0.295 176.409 176.094 0.034 0.000 1.016 366 V CA -0.484 61.869 62.300 0.088 0.000 0.840 366 V CB 1.725 33.579 31.823 0.052 0.000 0.994 366 V HN 0.947 nan 8.190 nan 0.000 0.431 367 A N 8.254 131.101 122.820 0.045 0.000 2.288 367 A HA 0.916 5.235 4.320 -0.002 0.000 0.320 367 A C -2.656 174.873 177.584 -0.091 0.000 1.217 367 A CA -1.765 50.267 52.037 -0.007 0.000 0.840 367 A CB 1.155 20.165 19.000 0.016 0.000 1.179 367 A HN 0.567 nan 8.150 nan 0.000 0.504 368 P HA 0.148 nan 4.420 nan 0.000 0.282 368 P C 0.917 178.129 177.300 -0.147 0.000 1.249 368 P CA -0.138 62.906 63.100 -0.094 0.000 0.806 368 P CB 1.545 33.203 31.700 -0.068 0.000 0.984 369 S N 3.623 119.251 115.700 -0.121 0.000 2.383 369 S HA -0.246 4.223 4.470 -0.002 0.000 0.229 369 S C 1.648 176.180 174.600 -0.114 0.000 1.030 369 S CA 1.496 59.617 58.200 -0.132 0.000 1.002 369 S CB -1.074 62.073 63.200 -0.088 0.000 0.829 369 S HN 0.623 nan 8.310 nan 0.000 0.467 370 K N 1.728 122.084 120.400 -0.074 0.000 2.211 370 K HA 0.038 4.357 4.320 -0.002 0.000 0.204 370 K C 2.127 178.696 176.600 -0.053 0.000 1.047 370 K CA 1.346 57.604 56.287 -0.047 0.000 0.935 370 K CB -0.557 31.934 32.500 -0.015 0.000 0.728 370 K HN 0.454 nan 8.250 nan 0.000 0.452 371 A N 1.268 124.039 122.820 -0.082 0.000 1.911 371 A HA 0.076 4.395 4.320 -0.002 0.000 0.212 371 A C 2.302 179.777 177.584 -0.181 0.000 1.189 371 A CA 0.692 52.693 52.037 -0.061 0.000 0.639 371 A CB -0.305 18.715 19.000 0.034 0.000 0.839 371 A HN 0.109 nan 8.150 nan 0.000 0.449 372 V N 2.211 121.886 119.914 -0.398 0.000 2.515 372 V HA -0.169 3.950 4.120 -0.002 0.000 0.250 372 V C 1.823 177.779 176.094 -0.231 0.000 1.058 372 V CA 1.944 63.931 62.300 -0.523 0.000 1.064 372 V CB -1.010 30.472 31.823 -0.567 0.000 0.675 372 V HN 0.902 nan 8.190 nan 0.000 0.461 373 N N 0.672 119.274 118.700 -0.164 0.000 2.235 373 N HA 0.178 4.916 4.740 -0.002 0.000 0.209 373 N C 1.181 176.647 175.510 -0.073 0.000 1.122 373 N CA 0.685 53.671 53.050 -0.107 0.000 0.845 373 N CB 0.088 38.515 38.487 -0.100 0.000 1.004 373 N HN 0.275 nan 8.380 nan 0.000 0.499 374 A N 0.136 122.922 122.820 -0.056 0.000 2.186 374 A HA 0.081 4.400 4.320 -0.002 0.000 0.219 374 A C 2.141 179.700 177.584 -0.042 0.000 1.159 374 A CA 1.213 53.226 52.037 -0.039 0.000 0.680 374 A CB -1.242 17.755 19.000 -0.005 0.000 0.787 374 A HN 0.434 nan 8.150 nan 0.000 0.467 375 G N -0.288 108.498 108.800 -0.023 0.000 2.442 375 G HA2 -0.010 3.949 3.960 -0.002 0.000 0.219 375 G HA3 -0.010 3.949 3.960 -0.002 0.000 0.219 375 G C 1.447 176.311 174.900 -0.060 0.000 1.141 375 G CA 1.202 46.295 45.100 -0.011 0.000 0.763 375 G HN 0.640 nan 8.290 nan 0.000 0.554 376 G N 0.054 108.812 108.800 -0.070 0.000 2.414 376 G HA2 -0.128 3.831 3.960 -0.002 0.000 0.215 376 G HA3 -0.128 3.831 3.960 -0.002 0.000 0.215 376 G C 1.750 176.581 174.900 -0.114 0.000 1.188 376 G CA 1.059 46.108 45.100 -0.085 0.000 0.783 376 G HN 0.371 nan 8.290 nan 0.000 0.537 377 V N 0.512 120.359 119.914 -0.112 0.000 2.626 377 V HA -0.043 4.076 4.120 -0.002 0.000 0.252 377 V C 2.647 178.624 176.094 -0.195 0.000 1.067 377 V CA 1.850 64.074 62.300 -0.126 0.000 1.081 377 V CB -0.084 31.681 31.823 -0.097 0.000 0.686 377 V HN 0.317 nan 8.190 nan 0.000 0.468 378 L N -0.330 120.753 121.223 -0.233 0.000 2.093 378 L HA -0.038 4.300 4.340 -0.002 0.000 0.208 378 L C 2.326 178.748 176.870 -0.747 0.000 1.085 378 L CA 2.145 56.728 54.840 -0.430 0.000 0.755 378 L CB -0.399 41.466 42.059 -0.324 0.000 0.904 378 L HN 0.174 nan 8.230 nan 0.000 0.435 379 V N -1.228 118.427 119.914 -0.433 0.000 2.667 379 V HA -0.173 3.946 4.120 -0.002 0.000 0.252 379 V C 2.551 178.529 176.094 -0.193 0.000 1.065 379 V CA 1.553 63.686 62.300 -0.278 0.000 1.083 379 V CB -0.253 31.544 31.823 -0.044 0.000 0.692 379 V HN 0.459 nan 8.190 nan 0.000 0.468 380 S N 0.557 116.141 115.700 -0.194 0.000 2.368 380 S HA -0.105 4.363 4.470 -0.002 0.000 0.224 380 S C 2.101 176.615 174.600 -0.143 0.000 1.029 380 S CA 1.365 59.478 58.200 -0.145 0.000 0.988 380 S CB -0.483 62.642 63.200 -0.125 0.000 0.838 380 S HN 0.689 nan 8.310 nan 0.000 0.462 381 G N 0.788 109.472 108.800 -0.194 0.000 2.418 381 G HA2 -0.151 3.807 3.960 -0.002 0.000 0.217 381 G HA3 -0.151 3.807 3.960 -0.002 0.000 0.217 381 G C 1.060 175.965 174.900 0.010 0.000 1.158 381 G CA 0.586 45.613 45.100 -0.121 0.000 0.771 381 G HN 0.443 nan 8.290 nan 0.000 0.545 382 F N 1.032 120.945 119.950 -0.061 0.000 2.171 382 F HA 0.052 4.577 4.527 -0.003 0.000 0.300 382 F C 2.470 178.009 175.800 -0.435 0.000 1.090 382 F CA 0.745 58.631 58.000 -0.189 0.000 1.293 382 F CB -0.859 38.107 39.000 -0.057 0.000 1.013 382 F HN 0.298 nan 8.300 nan 0.000 0.486 383 E N 0.125 120.261 120.200 -0.107 0.000 2.077 383 E HA -0.225 4.124 4.350 -0.002 0.000 0.193 383 E C 2.198 178.685 176.600 -0.189 0.000 0.989 383 E CA 1.322 57.603 56.400 -0.197 0.000 0.800 383 E CB -0.107 29.499 29.700 -0.156 0.000 0.746 383 E HN 0.330 nan 8.360 nan 0.000 0.452 384 M N 0.026 119.553 119.600 -0.121 0.000 2.159 384 M HA -0.139 4.340 4.480 -0.002 0.000 0.263 384 M C 2.466 178.723 176.300 -0.072 0.000 1.063 384 M CA 1.128 56.378 55.300 -0.085 0.000 1.110 384 M CB 0.013 32.583 32.600 -0.048 0.000 1.374 384 M HN 0.000 nan 8.290 nan 0.000 0.411 385 S N 0.208 115.864 115.700 -0.073 0.000 2.356 385 S HA -0.178 4.291 4.470 -0.002 0.000 0.223 385 S C 1.893 176.409 174.600 -0.140 0.000 1.032 385 S CA 1.266 59.451 58.200 -0.026 0.000 1.005 385 S CB -0.297 62.974 63.200 0.119 0.000 0.867 385 S HN 0.513 nan 8.310 nan 0.000 0.449 386 Q N 0.886 120.436 119.800 -0.418 0.000 2.124 386 Q HA -0.058 4.280 4.340 -0.002 0.000 0.202 386 Q C 1.847 177.743 176.000 -0.173 0.000 0.977 386 Q CA 1.259 56.802 55.803 -0.434 0.000 0.850 386 Q CB -0.299 28.045 28.738 -0.657 0.000 0.901 386 Q HN 0.630 nan 8.270 nan 0.000 0.429 387 N N -0.308 118.310 118.700 -0.137 0.000 2.244 387 N HA -0.081 4.658 4.740 -0.002 0.000 0.183 387 N C 1.719 177.235 175.510 0.010 0.000 1.016 387 N CA 0.858 53.879 53.050 -0.049 0.000 0.866 387 N CB 0.059 38.504 38.487 -0.069 0.000 0.980 387 N HN 0.008 nan 8.380 nan 0.000 0.430 388 S N 0.888 116.591 115.700 0.005 0.000 2.387 388 S HA -0.055 4.414 4.470 -0.002 0.000 0.226 388 S C 1.494 176.128 174.600 0.057 0.000 1.026 388 S CA 0.891 59.117 58.200 0.043 0.000 0.972 388 S CB -0.048 63.181 63.200 0.048 0.000 0.814 388 S HN 0.340 nan 8.310 nan 0.000 0.477 389 E N 0.607 120.841 120.200 0.057 0.000 2.427 389 E HA 0.090 4.438 4.350 -0.002 0.000 0.196 389 E C -0.016 176.624 176.600 0.067 0.000 1.028 389 E CA -0.008 56.441 56.400 0.082 0.000 0.864 389 E CB 0.050 29.834 29.700 0.140 0.000 0.813 389 E HN 0.301 nan 8.360 nan 0.000 0.514 390 R N -0.554 119.978 120.500 0.053 0.000 3.531 390 R HA -0.202 4.136 4.340 -0.002 0.000 0.280 390 R C -0.837 175.490 176.300 0.045 0.000 1.130 390 R CA 0.528 56.662 56.100 0.057 0.000 0.757 390 R CB -2.459 27.873 30.300 0.053 0.000 1.218 390 R HN 0.096 nan 8.270 nan 0.000 0.454 391 L N -5.683 115.562 121.223 0.036 0.000 2.669 391 L HA 0.809 5.148 4.340 -0.002 0.000 0.255 391 L C -0.270 176.602 176.870 0.003 0.000 1.123 391 L CA -1.042 53.824 54.840 0.044 0.000 0.941 391 L CB 1.434 43.547 42.059 0.091 0.000 1.552 391 L HN -0.110 nan 8.230 nan 0.000 0.394 392 S N -0.760 114.965 115.700 0.042 0.000 2.568 392 S HA 0.753 5.222 4.470 -0.002 0.000 0.302 392 S C -1.487 173.220 174.600 0.178 0.000 1.082 392 S CA -0.405 57.800 58.200 0.008 0.000 1.009 392 S CB 1.039 64.253 63.200 0.023 0.000 1.069 392 S HN 0.432 nan 8.310 nan 0.000 0.500 393 W N 1.923 123.219 121.300 -0.007 0.000 2.390 393 W HA 0.460 5.119 4.660 -0.001 0.000 0.362 393 W C 0.976 177.489 176.519 -0.011 0.000 1.206 393 W CA -1.315 56.016 57.345 -0.023 0.000 1.355 393 W CB -0.057 29.372 29.460 -0.053 0.000 1.278 393 W HN 0.688 nan 8.180 nan 0.000 0.653 394 T N -1.393 113.297 114.554 0.226 0.000 2.828 394 T HA 0.457 4.806 4.350 -0.002 0.000 0.290 394 T C 1.065 175.849 174.700 0.141 0.000 1.019 394 T CA 0.064 62.244 62.100 0.134 0.000 1.031 394 T CB 1.126 70.040 68.868 0.077 0.000 1.001 394 T HN 0.458 nan 8.240 nan 0.000 0.531 395 A N 0.647 123.535 122.820 0.113 0.000 1.972 395 A HA -0.033 4.286 4.320 -0.002 0.000 0.219 395 A C 2.157 179.818 177.584 0.128 0.000 1.169 395 A CA 1.457 53.569 52.037 0.125 0.000 0.635 395 A CB -0.944 18.124 19.000 0.114 0.000 0.810 395 A HN 0.877 nan 8.150 nan 0.000 0.446 396 E N 0.331 120.587 120.200 0.094 0.000 2.072 396 E HA -0.128 4.221 4.350 -0.002 0.000 0.191 396 E C 1.851 178.477 176.600 0.044 0.000 0.985 396 E CA 1.498 57.941 56.400 0.072 0.000 0.801 396 E CB -0.361 29.362 29.700 0.038 0.000 0.750 396 E HN 0.768 nan 8.360 nan 0.000 0.452 397 E N 0.022 120.234 120.200 0.019 0.000 2.051 397 E HA -0.146 4.203 4.350 -0.002 0.000 0.192 397 E C 2.072 178.654 176.600 -0.031 0.000 0.991 397 E CA 1.378 57.735 56.400 -0.072 0.000 0.799 397 E CB -0.080 29.529 29.700 -0.152 0.000 0.748 397 E HN 0.033 nan 8.360 nan 0.000 0.449 398 V N 1.336 121.324 119.914 0.123 0.000 2.295 398 V HA -0.257 3.862 4.120 -0.002 0.000 0.246 398 V C 2.040 178.275 176.094 0.235 0.000 1.049 398 V CA 2.136 64.554 62.300 0.198 0.000 1.024 398 V CB -0.477 31.528 31.823 0.305 0.000 0.648 398 V HN 0.290 nan 8.190 nan 0.000 0.447 399 D N -0.058 120.479 120.400 0.227 0.000 2.144 399 D HA -0.174 4.465 4.640 -0.002 0.000 0.200 399 D C 2.353 178.788 176.300 0.225 0.000 0.978 399 D CA 1.510 55.688 54.000 0.297 0.000 0.833 399 D CB -0.122 40.857 40.800 0.299 0.000 0.961 399 D HN 0.422 nan 8.370 nan 0.000 0.470 400 S N -0.614 115.153 115.700 0.112 0.000 2.383 400 S HA -0.139 4.330 4.470 -0.002 0.000 0.227 400 S C 1.849 176.471 174.600 0.037 0.000 1.026 400 S CA 0.928 59.150 58.200 0.036 0.000 0.981 400 S CB -0.267 62.913 63.200 -0.034 0.000 0.818 400 S HN 0.202 nan 8.310 nan 0.000 0.472 401 K N 0.315 120.733 120.400 0.029 0.000 2.103 401 K HA 0.036 4.354 4.320 -0.002 0.000 0.204 401 K C 2.097 178.874 176.600 0.294 0.000 1.052 401 K CA 1.126 57.453 56.287 0.068 0.000 0.945 401 K CB -0.454 31.948 32.500 -0.163 0.000 0.722 401 K HN 0.347 nan 8.250 nan 0.000 0.443 402 L N 1.143 122.618 121.223 0.419 0.000 1.990 402 L HA -0.267 4.072 4.340 -0.002 0.000 0.213 402 L C 2.190 179.244 176.870 0.305 0.000 1.072 402 L CA 2.025 57.133 54.840 0.445 0.000 0.755 402 L CB -0.847 41.497 42.059 0.475 0.000 0.889 402 L HN 0.269 nan 8.230 nan 0.000 0.432 403 H N -1.146 117.926 119.070 0.002 0.000 2.290 403 H HA -0.217 4.338 4.556 -0.002 0.000 0.298 403 H C 2.205 177.444 175.328 -0.149 0.000 1.087 403 H CA 2.022 57.843 56.048 -0.379 0.000 1.291 403 H CB 0.102 29.462 29.762 -0.670 0.000 1.369 403 H HN 0.616 nan 8.280 nan 0.000 0.492 404 Q N -0.196 119.676 119.800 0.119 0.000 2.084 404 Q HA -0.116 4.223 4.340 -0.002 0.000 0.202 404 Q C 2.531 178.600 176.000 0.115 0.000 0.978 404 Q CA 1.662 57.498 55.803 0.055 0.000 0.844 404 Q CB -0.166 28.577 28.738 0.009 0.000 0.898 404 Q HN 0.322 nan 8.270 nan 0.000 0.426 405 V N 1.108 121.120 119.914 0.163 0.000 2.343 405 V HA -0.247 3.872 4.120 -0.002 0.000 0.247 405 V C 2.316 178.512 176.094 0.170 0.000 1.051 405 V CA 1.543 63.943 62.300 0.166 0.000 1.036 405 V CB -0.471 31.470 31.823 0.197 0.000 0.654 405 V HN 0.397 nan 8.190 nan 0.000 0.451 406 M N -0.262 119.462 119.600 0.207 0.000 2.159 406 M HA -0.135 4.344 4.480 -0.002 0.000 0.263 406 M C 2.264 178.687 176.300 0.204 0.000 1.063 406 M CA 1.859 57.306 55.300 0.244 0.000 1.110 406 M CB -1.828 30.955 32.600 0.305 0.000 1.374 406 M HN 0.394 nan 8.290 nan 0.000 0.411 407 T N 0.808 115.462 114.554 0.166 0.000 2.708 407 T HA -0.146 4.203 4.350 -0.002 0.000 0.266 407 T C 1.400 176.166 174.700 0.110 0.000 1.037 407 T CA 1.588 63.754 62.100 0.109 0.000 1.146 407 T CB -0.289 68.636 68.868 0.094 0.000 0.865 407 T HN 0.296 nan 8.240 nan 0.000 0.435 408 D N 0.832 121.296 120.400 0.107 0.000 2.178 408 D HA -0.008 4.630 4.640 -0.002 0.000 0.201 408 D C 2.029 178.385 176.300 0.094 0.000 0.980 408 D CA 0.644 54.699 54.000 0.092 0.000 0.842 408 D CB -0.311 40.538 40.800 0.082 0.000 0.948 408 D HN 0.375 nan 8.370 nan 0.000 0.472 409 I N 0.435 121.081 120.570 0.126 0.000 2.252 409 I HA -0.248 3.921 4.170 -0.002 0.000 0.245 409 I C 2.469 178.650 176.117 0.106 0.000 1.102 409 I CA 0.923 62.309 61.300 0.142 0.000 1.385 409 I CB -0.269 37.862 38.000 0.218 0.000 1.064 409 I HN 0.170 nan 8.210 nan 0.000 0.414 410 H N 1.482 120.517 119.070 -0.057 0.000 2.270 410 H HA -0.192 4.362 4.556 -0.002 0.000 0.299 410 H C 1.599 176.872 175.328 -0.092 0.000 1.077 410 H CA 2.133 58.011 56.048 -0.284 0.000 1.294 410 H CB -0.105 29.242 29.762 -0.690 0.000 1.371 410 H HN 0.241 nan 8.280 nan 0.000 0.491 411 D N -0.058 120.353 120.400 0.019 0.000 2.123 411 D HA -0.099 4.539 4.640 -0.002 0.000 0.196 411 D C 2.332 178.624 176.300 -0.013 0.000 0.992 411 D CA 1.299 55.333 54.000 0.057 0.000 0.833 411 D CB -0.880 40.001 40.800 0.136 0.000 0.954 411 D HN 0.595 nan 8.370 nan 0.000 0.455 412 G N -0.026 108.775 108.800 0.003 0.000 2.418 412 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.217 412 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.217 412 G C 1.870 176.773 174.900 0.005 0.000 1.158 412 G CA 0.958 46.072 45.100 0.023 0.000 0.771 412 G HN 0.231 nan 8.290 nan 0.000 0.545 413 S N 0.957 116.628 115.700 -0.048 0.000 2.368 413 S HA 0.015 4.484 4.470 -0.002 0.000 0.224 413 S C 2.812 177.370 174.600 -0.069 0.000 1.029 413 S CA 1.163 59.332 58.200 -0.052 0.000 0.988 413 S CB -0.378 62.762 63.200 -0.099 0.000 0.838 413 S HN 0.578 nan 8.310 nan 0.000 0.462 414 A N 1.721 124.450 122.820 -0.150 0.000 1.877 414 A HA 0.046 4.365 4.320 -0.002 0.000 0.216 414 A C 2.376 179.994 177.584 0.057 0.000 1.186 414 A CA 1.841 53.855 52.037 -0.039 0.000 0.620 414 A CB -1.215 17.777 19.000 -0.013 0.000 0.822 414 A HN 0.521 nan 8.150 nan 0.000 0.443 415 A N -0.237 122.613 122.820 0.050 0.000 1.902 415 A HA 0.135 4.454 4.320 -0.002 0.000 0.217 415 A C 2.512 180.148 177.584 0.087 0.000 1.181 415 A CA 2.234 54.314 52.037 0.072 0.000 0.623 415 A CB -1.033 18.004 19.000 0.062 0.000 0.818 415 A HN 1.092 nan 8.150 nan 0.000 0.443 416 A N -0.166 122.715 122.820 0.101 0.000 1.902 416 A HA 0.162 4.480 4.320 -0.002 0.000 0.217 416 A C 2.522 180.236 177.584 0.217 0.000 1.181 416 A CA 2.131 54.275 52.037 0.177 0.000 0.623 416 A CB -1.047 18.059 19.000 0.177 0.000 0.818 416 A HN 1.064 nan 8.150 nan 0.000 0.443 417 A N -0.689 122.212 122.820 0.134 0.000 1.902 417 A HA -0.188 4.131 4.320 -0.002 0.000 0.217 417 A C 2.074 179.742 177.584 0.141 0.000 1.181 417 A CA 1.727 53.839 52.037 0.125 0.000 0.623 417 A CB -0.525 18.508 19.000 0.054 0.000 0.818 417 A HN 0.560 nan 8.150 nan 0.000 0.443 418 E N -0.157 120.113 120.200 0.118 0.000 2.077 418 E HA -0.253 4.096 4.350 -0.002 0.000 0.193 418 E C 2.277 178.914 176.600 0.061 0.000 0.989 418 E CA 1.484 57.942 56.400 0.097 0.000 0.800 418 E CB -0.171 29.587 29.700 0.098 0.000 0.746 418 E HN 0.653 nan 8.360 nan 0.000 0.452 419 R N -0.530 119.995 120.500 0.042 0.000 2.105 419 R HA -0.168 4.171 4.340 -0.002 0.000 0.239 419 R C 1.230 177.426 176.300 -0.173 0.000 1.135 419 R CA 1.538 57.583 56.100 -0.092 0.000 0.967 419 R CB -0.404 29.801 30.300 -0.158 0.000 0.861 419 R HN 0.152 nan 8.270 nan 0.000 0.442 420 Y N 0.091 120.417 120.300 0.043 0.000 2.583 420 Y HA 0.319 4.868 4.550 -0.002 0.000 0.294 420 Y C 1.086 177.002 175.900 0.027 0.000 1.170 420 Y CA 0.223 58.346 58.100 0.038 0.000 1.265 420 Y CB 0.806 39.292 38.460 0.044 0.000 1.119 420 Y HN 0.405 nan 8.280 nan 0.000 0.522 421 G N 0.666 109.530 108.800 0.107 0.000 2.198 421 G HA2 -0.296 3.662 3.960 -0.002 0.000 0.260 421 G HA3 -0.296 3.662 3.960 -0.002 0.000 0.260 421 G C 0.513 175.462 174.900 0.082 0.000 1.025 421 G CA 0.545 45.691 45.100 0.076 0.000 0.769 421 G HN 0.519 nan 8.290 nan 0.000 0.507 422 L N -0.211 121.070 121.223 0.098 0.000 2.628 422 L HA 0.471 4.810 4.340 -0.002 0.000 0.229 422 L C 1.792 178.702 176.870 0.067 0.000 1.137 422 L CA 0.337 55.218 54.840 0.069 0.000 0.909 422 L CB -0.380 41.713 42.059 0.056 0.000 1.137 422 L HN 1.039 nan 8.230 nan 0.000 0.470 423 G N 0.115 108.966 108.800 0.086 0.000 2.584 423 G HA2 -0.373 3.586 3.960 -0.002 0.000 0.229 423 G HA3 -0.373 3.586 3.960 -0.002 0.000 0.229 423 G C -0.769 174.228 174.900 0.162 0.000 1.320 423 G CA -0.229 44.939 45.100 0.113 0.000 0.891 423 G HN 0.082 nan 8.290 nan 0.000 0.573 424 Y N 2.864 123.180 120.300 0.027 0.000 2.736 424 Y HA 0.563 5.112 4.550 -0.002 0.000 0.339 424 Y C 0.554 176.442 175.900 -0.021 0.000 1.301 424 Y CA -1.092 57.003 58.100 -0.008 0.000 1.676 424 Y CB -0.257 38.216 38.460 0.022 0.000 1.725 424 Y HN 0.541 nan 8.280 nan 0.000 0.466 425 N N 4.882 123.524 118.700 -0.097 0.000 2.621 425 N HA 0.147 4.886 4.740 -0.002 0.000 0.237 425 N C 0.388 175.781 175.510 -0.195 0.000 0.997 425 N CA -0.090 52.875 53.050 -0.141 0.000 0.918 425 N CB 0.494 38.948 38.487 -0.055 0.000 1.122 425 N HN 0.718 nan 8.380 nan 0.000 0.510 426 L N 2.059 123.096 121.223 -0.309 0.000 2.201 426 L HA -0.077 4.262 4.340 -0.002 0.000 0.212 426 L C 1.887 178.694 176.870 -0.106 0.000 1.105 426 L CA 0.633 55.335 54.840 -0.231 0.000 0.775 426 L CB -0.004 41.927 42.059 -0.214 0.000 0.913 426 L HN 0.318 nan 8.230 nan 0.000 0.440 427 V N 0.087 119.941 119.914 -0.100 0.000 2.307 427 V HA -0.238 3.881 4.120 -0.002 0.000 0.245 427 V C 2.696 178.745 176.094 -0.075 0.000 1.045 427 V CA 1.881 64.136 62.300 -0.075 0.000 1.024 427 V CB -0.696 31.084 31.823 -0.071 0.000 0.651 427 V HN 0.470 nan 8.190 nan 0.000 0.449 428 A N 0.319 123.093 122.820 -0.076 0.000 1.968 428 A HA 0.027 4.345 4.320 -0.002 0.000 0.217 428 A C 2.370 179.924 177.584 -0.051 0.000 1.169 428 A CA 1.539 53.532 52.037 -0.074 0.000 0.638 428 A CB -1.030 17.931 19.000 -0.065 0.000 0.812 428 A HN 0.518 nan 8.150 nan 0.000 0.446 429 G N -0.249 108.526 108.800 -0.040 0.000 2.422 429 G HA2 -0.008 3.951 3.960 -0.002 0.000 0.218 429 G HA3 -0.008 3.951 3.960 -0.002 0.000 0.218 429 G C 1.697 176.603 174.900 0.010 0.000 1.146 429 G CA 1.373 46.467 45.100 -0.009 0.000 0.769 429 G HN 0.732 nan 8.290 nan 0.000 0.547 430 A N 1.286 124.105 122.820 -0.001 0.000 1.898 430 A HA -0.065 4.254 4.320 -0.002 0.000 0.216 430 A C 2.289 179.899 177.584 0.045 0.000 1.181 430 A CA 1.789 53.843 52.037 0.028 0.000 0.620 430 A CB -0.428 18.580 19.000 0.014 0.000 0.819 430 A HN 0.331 nan 8.150 nan 0.000 0.442 431 N N 0.151 118.845 118.700 -0.010 0.000 2.166 431 N HA -0.098 4.641 4.740 -0.002 0.000 0.186 431 N C 1.619 177.184 175.510 0.092 0.000 1.019 431 N CA 1.485 54.521 53.050 -0.024 0.000 0.856 431 N CB -0.416 37.975 38.487 -0.160 0.000 0.993 431 N HN 0.577 nan 8.380 nan 0.000 0.426 432 I N 0.186 120.787 120.570 0.052 0.000 2.233 432 I HA -0.169 3.999 4.170 -0.002 0.000 0.243 432 I C 2.016 178.240 176.117 0.179 0.000 1.093 432 I CA 0.570 61.925 61.300 0.091 0.000 1.380 432 I CB -0.119 37.884 38.000 0.004 0.000 1.067 432 I HN -0.112 nan 8.210 nan 0.000 0.413 433 V N 1.019 121.013 119.914 0.135 0.000 2.343 433 V HA -0.234 3.885 4.120 -0.002 0.000 0.247 433 V C 2.565 178.729 176.094 0.116 0.000 1.051 433 V CA 2.207 64.581 62.300 0.122 0.000 1.036 433 V CB -1.482 30.396 31.823 0.091 0.000 0.654 433 V HN 0.582 nan 8.190 nan 0.000 0.451 434 G N -0.785 108.107 108.800 0.153 0.000 2.421 434 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.216 434 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.216 434 G C 1.576 176.528 174.900 0.088 0.000 1.171 434 G CA 1.042 46.221 45.100 0.132 0.000 0.775 434 G HN 0.509 nan 8.290 nan 0.000 0.543 435 F N 0.985 121.009 119.950 0.123 0.000 2.171 435 F HA -0.052 4.474 4.527 -0.001 0.000 0.300 435 F C 2.808 178.577 175.800 -0.052 0.000 1.090 435 F CA 1.741 59.771 58.000 0.051 0.000 1.293 435 F CB 0.009 39.125 39.000 0.194 0.000 1.013 435 F HN 0.061 nan 8.300 nan 0.000 0.486 436 Q N 0.909 120.706 119.800 -0.005 0.000 2.084 436 Q HA -0.229 4.110 4.340 -0.002 0.000 0.202 436 Q C 2.325 178.198 176.000 -0.212 0.000 0.978 436 Q CA 1.692 57.425 55.803 -0.118 0.000 0.844 436 Q CB -0.492 28.298 28.738 0.086 0.000 0.898 436 Q HN 0.500 nan 8.270 nan 0.000 0.426 437 K N 0.228 120.536 120.400 -0.153 0.000 2.057 437 K HA -0.060 4.259 4.320 -0.002 0.000 0.206 437 K C 2.165 178.627 176.600 -0.229 0.000 1.050 437 K CA 0.743 56.944 56.287 -0.144 0.000 0.935 437 K CB -0.074 32.367 32.500 -0.098 0.000 0.715 437 K HN 0.119 nan 8.250 nan 0.000 0.439 438 I N 0.967 121.342 120.570 -0.325 0.000 2.179 438 I HA -0.274 3.895 4.170 -0.002 0.000 0.242 438 I C 2.485 178.346 176.117 -0.426 0.000 1.088 438 I CA 1.225 62.301 61.300 -0.372 0.000 1.357 438 I CB -0.424 37.287 38.000 -0.482 0.000 1.051 438 I HN 0.248 nan 8.210 nan 0.000 0.409 439 A N 0.510 122.926 122.820 -0.673 0.000 1.908 439 A HA -0.262 4.057 4.320 -0.002 0.000 0.218 439 A C 1.953 179.317 177.584 -0.368 0.000 1.181 439 A CA 2.177 53.782 52.037 -0.720 0.000 0.627 439 A CB -0.632 17.621 19.000 -1.244 0.000 0.818 439 A HN 0.343 nan 8.150 nan 0.000 0.445 440 D N -0.041 120.205 120.400 -0.256 0.000 2.104 440 D HA -0.079 4.560 4.640 -0.002 0.000 0.194 440 D C 2.272 178.519 176.300 -0.089 0.000 0.994 440 D CA 1.683 55.618 54.000 -0.110 0.000 0.830 440 D CB -0.443 40.312 40.800 -0.074 0.000 0.959 440 D HN 0.416 nan 8.370 nan 0.000 0.452 441 A N 0.380 123.130 122.820 -0.118 0.000 1.902 441 A HA -0.147 4.171 4.320 -0.002 0.000 0.217 441 A C 2.286 179.833 177.584 -0.062 0.000 1.181 441 A CA 1.367 53.355 52.037 -0.080 0.000 0.623 441 A CB -0.524 18.422 19.000 -0.091 0.000 0.818 441 A HN 0.164 nan 8.150 nan 0.000 0.443 442 M N -1.387 118.157 119.600 -0.095 0.000 2.175 442 M HA -0.136 4.342 4.480 -0.002 0.000 0.264 442 M C 2.275 178.564 176.300 -0.019 0.000 1.063 442 M CA 1.200 56.471 55.300 -0.049 0.000 1.119 442 M CB -0.374 32.178 32.600 -0.080 0.000 1.377 442 M HN 0.313 nan 8.290 nan 0.000 0.415 443 M N 0.150 119.728 119.600 -0.037 0.000 2.086 443 M HA -0.100 4.378 4.480 -0.002 0.000 0.261 443 M C 2.529 178.848 176.300 0.032 0.000 1.067 443 M CA 1.876 57.191 55.300 0.024 0.000 1.116 443 M CB -1.486 31.151 32.600 0.061 0.000 1.348 443 M HN 0.324 nan 8.290 nan 0.000 0.407 444 A N -0.355 122.475 122.820 0.017 0.000 1.978 444 A HA -0.195 4.124 4.320 -0.002 0.000 0.220 444 A C 2.009 179.605 177.584 0.021 0.000 1.170 444 A CA 1.481 53.530 52.037 0.020 0.000 0.636 444 A CB -0.716 18.290 19.000 0.009 0.000 0.810 444 A HN 0.661 nan 8.150 nan 0.000 0.448 445 Q N -1.052 118.760 119.800 0.020 0.000 2.472 445 Q HA 0.324 4.663 4.340 -0.002 0.000 0.208 445 Q C 1.048 177.069 176.000 0.035 0.000 0.958 445 Q CA 0.189 56.010 55.803 0.029 0.000 0.932 445 Q CB -0.115 28.648 28.738 0.042 0.000 1.007 445 Q HN 0.828 nan 8.270 nan 0.000 0.508 446 G N 1.288 110.110 108.800 0.038 0.000 2.741 446 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.222 446 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.222 446 G C -0.542 174.387 174.900 0.049 0.000 1.364 446 G CA -0.706 44.417 45.100 0.039 0.000 0.866 446 G HN 0.175 nan 8.290 nan 0.000 0.555 447 I N 2.039 122.633 120.570 0.040 0.000 2.268 447 I HA 0.557 4.726 4.170 -0.002 0.000 0.290 447 I C 1.203 177.327 176.117 0.010 0.000 1.125 447 I CA 0.607 61.935 61.300 0.047 0.000 1.236 447 I CB -0.403 37.622 38.000 0.042 0.000 1.469 447 I HN 1.023 nan 8.210 nan 0.000 0.512 448 A N 5.104 127.925 122.820 0.002 0.000 1.878 448 A HA 0.309 4.628 4.320 -0.002 0.000 0.201 448 A C 0.428 177.908 177.584 -0.173 0.000 1.831 448 A CA -0.137 51.826 52.037 -0.124 0.000 1.050 448 A CB 0.004 18.919 19.000 -0.141 0.000 1.063 448 A HN 0.463 nan 8.150 nan 0.000 0.588 449 W N 0.000 121.320 121.300 0.034 0.000 2.388 449 W HA 0.000 4.655 4.660 -0.008 0.000 0.303 449 W CA 0.000 57.373 57.345 0.046 0.000 1.226 449 W CB 0.000 29.491 29.460 0.052 0.000 1.126 449 W HN 0.000 nan 8.180 nan 0.000 0.535