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 1aup_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKYVDRVIAE VEKKYADEPE FVQTVEEVLS SLGPVVDAHP EYEEVALLER DATA SEQUENCE MVIPERVIEF RVPWEDDNGK VHVNTGYRVQ FNGAIGPYLG GLRFAPSVNL DATA SEQUENCE SIMKFLGFEQ AFKDSLTTLP MGGAKGGSDF DPNGKSDREV MRFCQAFMTE DATA SEQUENCE LYRHIGPDID VPAGDLGVGA REIGYMYGQY RKIVGGFYNG VLXXXXXXXX DATA SEQUENCE XXXXRPEATG YGSVYYVEAV MKHENDTLVG KTVALAGFGN VAWGAAKKLA DATA SEQUENCE ELGAKAVTLS GPDGYIYDPE GITTEEKINY MLEMRASGRN KVQDYADKFG DATA SEQUENCE VQFFPGEKPW GQKVDIIMPC ATQNDVDLEQ AKKIVANNVK YYIEVANMPT DATA SEQUENCE TNEALRFLMQ QPNMVVAPSK AVNAGGVLVV GFEXXXXXXX XXXTAEEVDS 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 0.000 174.631 174.600 0.052 0.000 1.055 1 S CA 0.000 58.222 58.200 0.036 0.000 1.107 1 S CB 0.000 63.229 63.200 0.048 0.000 0.593 2 K N 1.887 122.334 120.400 0.077 0.000 2.057 2 K HA -0.077 4.245 4.320 0.003 0.000 0.207 2 K C 1.671 178.358 176.600 0.145 0.000 1.049 2 K CA 1.655 57.993 56.287 0.085 0.000 0.931 2 K CB -0.356 32.188 32.500 0.072 0.000 0.714 2 K HN 0.637 nan 8.250 nan 0.000 0.440 3 Y N 1.887 122.207 120.300 0.033 0.000 2.070 3 Y HA -0.262 4.290 4.550 0.003 0.000 0.280 3 Y C 1.979 177.904 175.900 0.041 0.000 1.148 3 Y CA 1.038 59.167 58.100 0.049 0.000 1.125 3 Y CB -0.768 37.736 38.460 0.074 0.000 0.975 3 Y HN -0.230 nan 8.280 nan 0.000 0.492 4 V N 1.067 120.965 119.914 -0.026 0.000 2.252 4 V HA -0.338 3.784 4.120 0.003 0.000 0.249 4 V C 2.227 178.272 176.094 -0.082 0.000 1.056 4 V CA 2.385 64.588 62.300 -0.162 0.000 1.022 4 V CB -0.773 30.971 31.823 -0.132 0.000 0.641 4 V HN 0.363 nan 8.190 nan 0.000 0.445 5 D N -0.671 119.716 120.400 -0.021 0.000 2.178 5 D HA -0.166 4.476 4.640 0.003 0.000 0.201 5 D C 2.194 178.496 176.300 0.003 0.000 0.980 5 D CA 1.375 55.367 54.000 -0.014 0.000 0.842 5 D CB -0.255 40.545 40.800 0.001 0.000 0.948 5 D HN 0.463 nan 8.370 nan 0.000 0.472 6 R N 0.941 121.465 120.500 0.040 0.000 2.064 6 R HA -0.108 4.234 4.340 0.003 0.000 0.228 6 R C 2.166 178.494 176.300 0.047 0.000 1.144 6 R CA 1.284 57.420 56.100 0.060 0.000 0.932 6 R CB -0.577 29.793 30.300 0.117 0.000 0.833 6 R HN -0.067 nan 8.270 nan 0.000 0.429 7 V N 2.111 122.055 119.914 0.050 0.000 2.277 7 V HA -0.355 3.767 4.120 0.003 0.000 0.253 7 V C 2.535 178.628 176.094 -0.001 0.000 1.067 7 V CA 2.262 64.581 62.300 0.031 0.000 1.047 7 V CB -0.547 31.254 31.823 -0.036 0.000 0.649 7 V HN 0.396 nan 8.190 nan 0.000 0.447 8 I N 0.305 120.850 120.570 -0.040 0.000 2.118 8 I HA -0.316 3.856 4.170 0.003 0.000 0.241 8 I C 2.774 178.871 176.117 -0.032 0.000 1.070 8 I CA 1.973 63.236 61.300 -0.062 0.000 1.327 8 I CB -1.066 36.889 38.000 -0.074 0.000 1.034 8 I HN 0.370 nan 8.210 nan 0.000 0.405 9 A N 0.618 123.429 122.820 -0.015 0.000 1.917 9 A HA -0.256 4.066 4.320 0.003 0.000 0.219 9 A C 2.211 179.800 177.584 0.009 0.000 1.182 9 A CA 2.022 54.056 52.037 -0.004 0.000 0.633 9 A CB -0.728 18.274 19.000 0.003 0.000 0.819 9 A HN 0.511 nan 8.150 nan 0.000 0.448 10 E N -0.621 119.594 120.200 0.024 0.000 2.051 10 E HA -0.132 4.220 4.350 0.003 0.000 0.192 10 E C 2.001 178.629 176.600 0.047 0.000 0.991 10 E CA 1.296 57.716 56.400 0.033 0.000 0.799 10 E CB -0.307 29.427 29.700 0.057 0.000 0.748 10 E HN 0.381 nan 8.360 nan 0.000 0.449 11 V N 1.318 121.285 119.914 0.088 0.000 2.332 11 V HA -0.287 3.835 4.120 0.003 0.000 0.248 11 V C 2.313 178.509 176.094 0.170 0.000 1.055 11 V CA 2.080 64.502 62.300 0.205 0.000 1.038 11 V CB -0.422 31.440 31.823 0.065 0.000 0.651 11 V HN 0.288 nan 8.190 nan 0.000 0.450 12 E N -0.277 119.954 120.200 0.051 0.000 2.058 12 E HA -0.248 4.104 4.350 0.003 0.000 0.194 12 E C 2.372 178.992 176.600 0.032 0.000 0.997 12 E CA 1.309 57.725 56.400 0.027 0.000 0.801 12 E CB -0.038 29.658 29.700 -0.007 0.000 0.746 12 E HN 0.322 nan 8.360 nan 0.000 0.450 13 K N 0.903 121.308 120.400 0.008 0.000 1.963 13 K HA -0.180 4.142 4.320 0.003 0.000 0.216 13 K C 2.179 178.745 176.600 -0.056 0.000 1.045 13 K CA 1.574 57.849 56.287 -0.019 0.000 0.954 13 K CB -0.479 32.003 32.500 -0.030 0.000 0.732 13 K HN -0.044 nan 8.250 nan 0.000 0.442 14 K N -0.460 119.856 120.400 -0.141 0.000 2.107 14 K HA -0.195 4.127 4.320 0.003 0.000 0.211 14 K C 0.900 177.220 176.600 -0.465 0.000 1.049 14 K CA 1.856 57.905 56.287 -0.396 0.000 0.927 14 K CB -0.118 31.976 32.500 -0.677 0.000 0.714 14 K HN 0.190 nan 8.250 nan 0.000 0.452 15 Y N -1.034 119.311 120.300 0.075 0.000 2.734 15 Y HA 0.394 4.946 4.550 0.003 0.000 0.278 15 Y C 1.112 177.059 175.900 0.078 0.000 1.108 15 Y CA -0.172 57.992 58.100 0.106 0.000 1.211 15 Y CB 0.139 38.735 38.460 0.228 0.000 1.182 15 Y HN 0.038 nan 8.280 nan 0.000 0.547 16 A N 0.129 123.027 122.820 0.130 0.000 1.971 16 A HA -0.262 4.060 4.320 0.003 0.000 0.222 16 A C 1.746 179.384 177.584 0.090 0.000 1.182 16 A CA 2.462 54.548 52.037 0.082 0.000 0.649 16 A CB -0.331 18.692 19.000 0.037 0.000 0.818 16 A HN 0.405 nan 8.150 nan 0.000 0.458 17 D N -0.144 120.319 120.400 0.104 0.000 2.363 17 D HA 0.011 4.653 4.640 0.003 0.000 0.220 17 D C 0.091 176.457 176.300 0.109 0.000 0.994 17 D CA 0.564 54.618 54.000 0.090 0.000 0.890 17 D CB -0.066 40.779 40.800 0.077 0.000 0.906 17 D HN 0.681 nan 8.370 nan 0.000 0.530 18 E N 1.206 121.505 120.200 0.164 0.000 2.751 18 E HA 0.106 4.458 4.350 0.003 0.000 0.219 18 E C -1.684 175.015 176.600 0.164 0.000 1.060 18 E CA -1.501 55.001 56.400 0.170 0.000 0.893 18 E CB 1.543 31.370 29.700 0.211 0.000 1.300 18 E HN 0.027 nan 8.360 nan 0.000 0.433 19 P HA -0.212 nan 4.420 nan 0.000 0.214 19 P C 0.799 178.087 177.300 -0.020 0.000 1.163 19 P CA 1.302 64.418 63.100 0.026 0.000 0.883 19 P CB 0.442 32.144 31.700 0.003 0.000 0.788 20 E N -0.607 119.580 120.200 -0.022 0.000 2.070 20 E HA -0.204 4.148 4.350 0.003 0.000 0.197 20 E C 1.904 178.455 176.600 -0.083 0.000 1.004 20 E CA 1.171 57.479 56.400 -0.154 0.000 0.805 20 E CB -1.233 28.409 29.700 -0.097 0.000 0.744 20 E HN 0.217 nan 8.360 nan 0.000 0.451 21 F N 0.710 120.639 119.950 -0.036 0.000 2.134 21 F HA -0.192 4.337 4.527 0.004 0.000 0.299 21 F C 1.972 177.695 175.800 -0.129 0.000 1.097 21 F CA 0.986 58.968 58.000 -0.031 0.000 1.264 21 F CB -0.404 38.568 39.000 -0.047 0.000 1.001 21 F HN -0.143 nan 8.300 nan 0.000 0.479 22 V N 0.786 120.556 119.914 -0.241 0.000 2.295 22 V HA -0.354 3.768 4.120 0.003 0.000 0.246 22 V C 2.484 178.397 176.094 -0.302 0.000 1.049 22 V CA 2.268 64.378 62.300 -0.318 0.000 1.024 22 V CB -1.035 30.726 31.823 -0.103 0.000 0.648 22 V HN 0.494 nan 8.190 nan 0.000 0.447 23 Q N 0.020 119.685 119.800 -0.225 0.000 2.030 23 Q HA -0.254 4.088 4.340 0.003 0.000 0.204 23 Q C 2.260 178.120 176.000 -0.233 0.000 0.986 23 Q CA 2.717 58.392 55.803 -0.212 0.000 0.843 23 Q CB -0.339 28.267 28.738 -0.221 0.000 0.904 23 Q HN 0.658 nan 8.270 nan 0.000 0.420 24 T N 0.428 114.833 114.554 -0.248 0.000 2.759 24 T HA -0.138 4.214 4.350 0.003 0.000 0.269 24 T C 1.874 176.462 174.700 -0.187 0.000 1.042 24 T CA 1.448 63.461 62.100 -0.145 0.000 1.140 24 T CB -0.280 68.638 68.868 0.083 0.000 0.864 24 T HN 0.134 nan 8.240 nan 0.000 0.455 25 V N 1.221 120.874 119.914 -0.435 0.000 2.307 25 V HA -0.177 3.945 4.120 0.003 0.000 0.245 25 V C 2.531 178.467 176.094 -0.263 0.000 1.045 25 V CA 2.009 64.022 62.300 -0.478 0.000 1.024 25 V CB -0.608 30.759 31.823 -0.758 0.000 0.651 25 V HN 0.554 nan 8.190 nan 0.000 0.449 26 E N 0.342 120.397 120.200 -0.242 0.000 2.033 26 E HA -0.308 4.044 4.350 0.003 0.000 0.199 26 E C 2.329 178.837 176.600 -0.153 0.000 1.011 26 E CA 1.872 58.168 56.400 -0.173 0.000 0.815 26 E CB -0.354 29.256 29.700 -0.149 0.000 0.755 26 E HN 0.595 nan 8.360 nan 0.000 0.451 27 E N 0.359 120.469 120.200 -0.150 0.000 2.048 27 E HA -0.232 4.120 4.350 0.003 0.000 0.202 27 E C 2.186 178.689 176.600 -0.162 0.000 1.021 27 E CA 2.132 58.449 56.400 -0.139 0.000 0.825 27 E CB -0.296 29.325 29.700 -0.131 0.000 0.756 27 E HN 0.281 nan 8.360 nan 0.000 0.454 28 V N 1.818 121.623 119.914 -0.182 0.000 2.261 28 V HA -0.274 3.848 4.120 0.003 0.000 0.246 28 V C 2.732 178.686 176.094 -0.234 0.000 1.047 28 V CA 1.748 63.887 62.300 -0.268 0.000 1.015 28 V CB -0.548 31.047 31.823 -0.379 0.000 0.642 28 V HN 0.316 nan 8.190 nan 0.000 0.446 29 L N 0.882 121.999 121.223 -0.176 0.000 2.056 29 L HA -0.122 4.219 4.340 0.003 0.000 0.207 29 L C 2.794 179.550 176.870 -0.190 0.000 1.078 29 L CA 1.958 56.685 54.840 -0.188 0.000 0.749 29 L CB -1.101 40.866 42.059 -0.154 0.000 0.901 29 L HN 0.615 nan 8.230 nan 0.000 0.433 30 S N -0.080 115.526 115.700 -0.157 0.000 2.420 30 S HA -0.188 4.284 4.470 0.003 0.000 0.237 30 S C 1.990 176.509 174.600 -0.135 0.000 1.023 30 S CA 1.471 59.593 58.200 -0.130 0.000 0.991 30 S CB -0.587 62.547 63.200 -0.110 0.000 0.792 30 S HN 0.569 nan 8.310 nan 0.000 0.488 31 S N 1.260 116.863 115.700 -0.161 0.000 2.528 31 S HA 0.255 4.727 4.470 0.003 0.000 0.219 31 S C 1.469 175.950 174.600 -0.199 0.000 0.985 31 S CA 0.125 58.231 58.200 -0.157 0.000 0.914 31 S CB -0.629 62.478 63.200 -0.156 0.000 0.776 31 S HN 0.558 nan 8.310 nan 0.000 0.526 32 L N 1.261 122.332 121.223 -0.252 0.000 2.558 32 L HA 0.360 4.702 4.340 0.003 0.000 0.225 32 L C 2.558 179.272 176.870 -0.260 0.000 1.128 32 L CA 0.272 54.904 54.840 -0.347 0.000 0.868 32 L CB -0.945 40.770 42.059 -0.574 0.000 1.006 32 L HN 0.391 nan 8.230 nan 0.000 0.454 33 G N 2.111 110.808 108.800 -0.171 0.000 2.764 33 G HA2 -0.267 3.695 3.960 0.003 0.000 0.219 33 G HA3 -0.267 3.695 3.960 0.003 0.000 0.219 33 G C -0.539 174.313 174.900 -0.081 0.000 1.259 33 G CA 1.263 46.304 45.100 -0.098 0.000 0.793 33 G HN 0.291 nan 8.290 nan 0.000 0.633 34 P HA -0.169 nan 4.420 nan 0.000 0.219 34 P C 2.150 179.388 177.300 -0.103 0.000 1.158 34 P CA 2.183 65.245 63.100 -0.064 0.000 0.895 34 P CB -0.334 31.317 31.700 -0.080 0.000 0.792 35 V N -0.711 119.030 119.914 -0.288 0.000 2.261 35 V HA -0.217 3.904 4.120 0.003 0.000 0.246 35 V C 2.522 178.738 176.094 0.202 0.000 1.047 35 V CA 1.986 64.233 62.300 -0.090 0.000 1.015 35 V CB -1.548 30.225 31.823 -0.083 0.000 0.642 35 V HN -0.041 nan 8.190 nan 0.000 0.446 36 V N 0.540 120.551 119.914 0.161 0.000 2.317 36 V HA -0.333 3.789 4.120 0.003 0.000 0.251 36 V C 2.338 178.544 176.094 0.188 0.000 1.065 36 V CA 2.401 64.875 62.300 0.290 0.000 1.049 36 V CB -0.872 31.065 31.823 0.190 0.000 0.651 36 V HN 0.548 nan 8.190 nan 0.000 0.450 37 D N 0.294 120.753 120.400 0.098 0.000 2.182 37 D HA -0.111 4.531 4.640 0.003 0.000 0.201 37 D C 1.961 178.258 176.300 -0.005 0.000 0.986 37 D CA 1.634 55.667 54.000 0.055 0.000 0.847 37 D CB -0.200 40.626 40.800 0.044 0.000 0.942 37 D HN 0.515 nan 8.370 nan 0.000 0.467 38 A N -0.368 122.421 122.820 -0.052 0.000 2.251 38 A HA -0.016 4.306 4.320 0.003 0.000 0.209 38 A C 0.227 177.453 177.584 -0.597 0.000 1.187 38 A CA 0.252 52.141 52.037 -0.247 0.000 0.823 38 A CB -0.006 18.872 19.000 -0.204 0.000 0.846 38 A HN 0.184 nan 8.150 nan 0.000 0.486 39 H N -0.397 118.588 119.070 -0.142 0.000 2.488 39 H HA 0.191 4.749 4.556 0.004 0.000 0.237 39 H C -2.299 172.844 175.328 -0.308 0.000 1.395 39 H CA -1.452 54.333 56.048 -0.438 0.000 1.491 39 H CB 0.909 29.970 29.762 -1.167 0.000 1.567 39 H HN 0.239 nan 8.280 nan 0.000 0.508 40 P HA -0.121 nan 4.420 nan 0.000 0.225 40 P C 1.428 178.734 177.300 0.010 0.000 1.156 40 P CA 0.810 63.907 63.100 -0.006 0.000 0.787 40 P CB 0.483 32.171 31.700 -0.020 0.000 0.802 41 E N -0.791 119.404 120.200 -0.009 0.000 2.347 41 E HA -0.182 4.170 4.350 0.003 0.000 0.196 41 E C 1.357 178.083 176.600 0.210 0.000 1.008 41 E CA 0.907 57.345 56.400 0.064 0.000 0.852 41 E CB -0.931 28.806 29.700 0.063 0.000 0.783 41 E HN 0.217 nan 8.360 nan 0.000 0.505 42 Y N 1.899 122.305 120.300 0.176 0.000 2.163 42 Y HA -0.062 4.490 4.550 0.004 0.000 0.288 42 Y C 2.414 178.417 175.900 0.172 0.000 1.136 42 Y CA 0.906 59.143 58.100 0.228 0.000 1.147 42 Y CB -0.836 37.852 38.460 0.380 0.000 0.987 42 Y HN 0.173 nan 8.280 nan 0.000 0.509 43 E N 0.327 120.623 120.200 0.160 0.000 2.110 43 E HA -0.215 4.137 4.350 0.003 0.000 0.193 43 E C 1.903 178.425 176.600 -0.129 0.000 0.988 43 E CA 1.132 57.305 56.400 -0.379 0.000 0.804 43 E CB -0.007 29.250 29.700 -0.739 0.000 0.745 43 E HN 0.543 nan 8.360 nan 0.000 0.458 44 E N -0.210 119.979 120.200 -0.018 0.000 2.171 44 E HA -0.183 4.169 4.350 0.003 0.000 0.197 44 E C 1.733 178.362 176.600 0.048 0.000 0.997 44 E CA 1.510 57.916 56.400 0.011 0.000 0.810 44 E CB 0.085 29.805 29.700 0.034 0.000 0.738 44 E HN 0.264 nan 8.360 nan 0.000 0.467 45 V N -3.088 116.885 119.914 0.098 0.000 3.121 45 V HA 0.588 4.710 4.120 0.003 0.000 0.344 45 V C 0.473 176.650 176.094 0.139 0.000 1.390 45 V CA 0.088 62.454 62.300 0.111 0.000 1.177 45 V CB -0.106 31.790 31.823 0.121 0.000 1.163 45 V HN 0.126 nan 8.190 nan 0.000 0.484 46 A N 0.542 123.447 122.820 0.142 0.000 2.511 46 A HA -0.233 4.089 4.320 0.003 0.000 0.297 46 A C 1.102 178.849 177.584 0.272 0.000 1.476 46 A CA 1.325 53.489 52.037 0.212 0.000 0.757 46 A CB -1.771 17.326 19.000 0.161 0.000 1.072 46 A HN 1.069 nan 8.150 nan 0.000 0.413 47 L N -0.416 121.003 121.223 0.327 0.000 2.005 47 L HA -0.073 4.269 4.340 0.003 0.000 0.207 47 L C 2.260 179.267 176.870 0.229 0.000 1.072 47 L CA 2.463 57.438 54.840 0.224 0.000 0.744 47 L CB -0.627 41.505 42.059 0.121 0.000 0.895 47 L HN 0.650 nan 8.230 nan 0.000 0.433 48 L N -0.633 120.756 121.223 0.276 0.000 2.017 48 L HA -0.231 4.111 4.340 0.003 0.000 0.208 48 L C 2.473 179.451 176.870 0.180 0.000 1.073 48 L CA 1.511 56.428 54.840 0.128 0.000 0.745 48 L CB -0.675 41.251 42.059 -0.222 0.000 0.894 48 L HN 0.268 nan 8.230 nan 0.000 0.432 49 E N -0.062 120.280 120.200 0.237 0.000 2.160 49 E HA -0.200 4.152 4.350 0.003 0.000 0.195 49 E C 2.285 179.013 176.600 0.213 0.000 0.991 49 E CA 1.081 57.614 56.400 0.221 0.000 0.810 49 E CB -0.083 29.757 29.700 0.232 0.000 0.742 49 E HN 0.375 nan 8.360 nan 0.000 0.466 50 R N -0.283 120.343 120.500 0.210 0.000 2.093 50 R HA 0.096 4.438 4.340 0.003 0.000 0.224 50 R C 2.341 178.777 176.300 0.228 0.000 1.101 50 R CA 1.001 57.223 56.100 0.203 0.000 0.979 50 R CB -0.197 30.215 30.300 0.187 0.000 0.877 50 R HN 0.218 nan 8.270 nan 0.000 0.441 51 M N 0.860 120.607 119.600 0.245 0.000 2.159 51 M HA -0.132 4.350 4.480 0.003 0.000 0.263 51 M C 2.214 178.809 176.300 0.491 0.000 1.063 51 M CA 1.479 56.975 55.300 0.327 0.000 1.110 51 M CB -0.106 32.682 32.600 0.313 0.000 1.374 51 M HN 0.106 nan 8.290 nan 0.000 0.411 52 V N -1.919 118.224 119.914 0.381 0.000 3.380 52 V HA 0.109 4.231 4.120 0.003 0.000 0.268 52 V C 0.838 177.196 176.094 0.440 0.000 1.168 52 V CA 0.507 63.036 62.300 0.381 0.000 1.156 52 V CB -0.828 31.096 31.823 0.168 0.000 0.785 52 V HN 0.221 nan 8.190 nan 0.000 0.487 53 I N 2.818 123.561 120.570 0.287 0.000 2.339 53 I HA 0.439 4.611 4.170 0.003 0.000 0.290 53 I C -2.326 173.660 176.117 -0.219 0.000 0.994 53 I CA -2.361 58.957 61.300 0.031 0.000 1.191 53 I CB 1.824 39.875 38.000 0.085 0.000 1.343 53 I HN 0.047 nan 8.210 nan 0.000 0.458 54 P HA 0.047 nan 4.420 nan 0.000 0.267 54 P C 0.261 177.229 177.300 -0.553 0.000 1.200 54 P CA 0.073 62.486 63.100 -1.144 0.000 0.772 54 P CB 0.798 31.728 31.700 -1.284 0.000 0.855 55 E N 1.309 121.171 120.200 -0.563 0.000 2.058 55 E HA -0.157 4.195 4.350 0.003 0.000 0.194 55 E C 0.949 177.208 176.600 -0.567 0.000 0.997 55 E CA 1.196 57.061 56.400 -0.892 0.000 0.801 55 E CB 0.156 29.067 29.700 -1.315 0.000 0.746 55 E HN 0.374 nan 8.360 nan 0.000 0.450 56 R N -0.026 120.218 120.500 -0.426 0.000 2.566 56 R HA 0.370 4.712 4.340 0.003 0.000 0.271 56 R C -1.996 174.147 176.300 -0.262 0.000 1.071 56 R CA -0.346 55.618 56.100 -0.225 0.000 0.915 56 R CB 1.856 32.090 30.300 -0.111 0.000 1.228 56 R HN -0.123 nan 8.270 nan 0.000 0.449 57 V N 5.670 125.475 119.914 -0.183 0.000 2.540 57 V HA 0.552 4.674 4.120 0.003 0.000 0.302 57 V C -0.660 175.366 176.094 -0.115 0.000 1.035 57 V CA -0.699 61.505 62.300 -0.161 0.000 0.873 57 V CB 1.887 33.622 31.823 -0.146 0.000 0.992 57 V HN 0.612 nan 8.190 nan 0.000 0.428 58 I N 4.248 124.758 120.570 -0.100 0.000 2.447 58 I HA 0.487 4.659 4.170 0.003 0.000 0.287 58 I C -0.160 175.962 176.117 0.008 0.000 1.023 58 I CA -0.158 61.085 61.300 -0.095 0.000 1.083 58 I CB 1.816 39.634 38.000 -0.303 0.000 1.245 58 I HN 0.553 nan 8.210 nan 0.000 0.434 59 E N 6.541 126.725 120.200 -0.026 0.000 2.212 59 E HA 0.726 5.077 4.350 0.003 0.000 0.268 59 E C -1.410 175.157 176.600 -0.056 0.000 0.902 59 E CA -0.762 55.502 56.400 -0.227 0.000 0.779 59 E CB 2.693 32.261 29.700 -0.221 0.000 1.172 59 E HN 0.438 nan 8.360 nan 0.000 0.409 60 F N -1.348 118.438 119.950 -0.273 0.000 2.654 60 F HA 0.487 5.020 4.527 0.011 0.000 0.308 60 F C -0.641 175.079 175.800 -0.133 0.000 1.108 60 F CA -1.408 56.485 58.000 -0.178 0.000 0.957 60 F CB 1.075 39.973 39.000 -0.170 0.000 1.309 60 F HN 0.191 nan 8.300 nan 0.000 0.446 61 R N 1.636 122.212 120.500 0.126 0.000 2.389 61 R HA 0.622 4.964 4.340 0.003 0.000 0.295 61 R C -1.590 174.811 176.300 0.169 0.000 1.075 61 R CA -0.334 55.818 56.100 0.087 0.000 1.005 61 R CB 1.044 31.388 30.300 0.073 0.000 0.987 61 R HN 0.731 nan 8.270 nan 0.000 0.452 62 V N 7.198 127.216 119.914 0.173 0.000 2.320 62 V HA 0.309 4.431 4.120 0.003 0.000 0.268 62 V C -2.307 173.990 176.094 0.337 0.000 1.021 62 V CA -1.816 60.625 62.300 0.235 0.000 0.813 62 V CB 1.045 33.007 31.823 0.230 0.000 1.054 62 V HN 0.803 nan 8.190 nan 0.000 0.444 63 P HA 0.410 nan 4.420 nan 0.000 0.290 63 P C -0.806 176.689 177.300 0.325 0.000 1.276 63 P CA -0.132 63.099 63.100 0.218 0.000 0.808 63 P CB 1.109 32.870 31.700 0.101 0.000 0.966 64 W N 1.917 123.310 121.300 0.154 0.000 3.118 64 W HA 0.544 5.205 4.660 0.002 0.000 0.328 64 W C -1.521 175.116 176.519 0.197 0.000 1.239 64 W CA -0.992 56.447 57.345 0.156 0.000 1.176 64 W CB 0.988 30.566 29.460 0.196 0.000 1.433 64 W HN 0.432 nan 8.180 nan 0.000 0.562 65 E N 2.002 122.392 120.200 0.316 0.000 2.166 65 E HA 0.268 4.620 4.350 0.003 0.000 0.275 65 E C -0.304 176.500 176.600 0.340 0.000 0.941 65 E CA -0.491 56.007 56.400 0.163 0.000 0.784 65 E CB 1.594 31.366 29.700 0.121 0.000 1.115 65 E HN 0.318 nan 8.360 nan 0.000 0.399 66 D N 3.055 123.581 120.400 0.210 0.000 2.433 66 D HA 0.024 4.666 4.640 0.003 0.000 0.255 66 D C 0.294 176.722 176.300 0.214 0.000 1.226 66 D CA -0.358 53.831 54.000 0.316 0.000 1.015 66 D CB 0.531 41.471 40.800 0.234 0.000 1.091 66 D HN 0.367 nan 8.370 nan 0.000 0.527 67 D N -1.093 119.420 120.400 0.189 0.000 2.309 67 D HA -0.116 4.526 4.640 0.003 0.000 0.212 67 D C 0.646 177.002 176.300 0.093 0.000 0.968 67 D CA 0.926 55.001 54.000 0.125 0.000 0.882 67 D CB -0.377 40.486 40.800 0.106 0.000 0.918 67 D HN 0.475 nan 8.370 nan 0.000 0.503 68 N N -0.978 117.778 118.700 0.094 0.000 2.270 68 N HA 0.211 4.953 4.740 0.003 0.000 0.198 68 N C 1.095 176.632 175.510 0.045 0.000 1.117 68 N CA 0.383 53.471 53.050 0.062 0.000 0.845 68 N CB 1.043 39.565 38.487 0.058 0.000 0.980 68 N HN 0.094 nan 8.380 nan 0.000 0.486 69 G N 1.455 110.288 108.800 0.054 0.000 2.179 69 G HA2 -0.354 3.608 3.960 0.003 0.000 0.260 69 G HA3 -0.354 3.608 3.960 0.003 0.000 0.260 69 G C 0.146 175.043 174.900 -0.005 0.000 0.977 69 G CA 0.125 45.242 45.100 0.029 0.000 0.641 69 G HN 0.417 nan 8.290 nan 0.000 0.533 70 K N 0.771 121.166 120.400 -0.009 0.000 2.298 70 K HA 0.523 4.845 4.320 0.003 0.000 0.280 70 K C 0.334 176.809 176.600 -0.209 0.000 1.032 70 K CA -0.545 55.676 56.287 -0.111 0.000 0.958 70 K CB 0.868 33.304 32.500 -0.107 0.000 0.978 70 K HN 0.039 nan 8.250 nan 0.000 0.472 71 V N 5.237 124.960 119.914 -0.320 0.000 2.509 71 V HA 0.244 4.366 4.120 0.003 0.000 0.284 71 V C -0.055 175.627 176.094 -0.687 0.000 1.047 71 V CA -0.459 61.625 62.300 -0.359 0.000 0.952 71 V CB 1.006 32.706 31.823 -0.204 0.000 0.988 71 V HN 0.813 nan 8.190 nan 0.000 0.469 72 H N 2.368 121.016 119.070 -0.703 0.000 2.747 72 H HA 0.724 5.282 4.556 0.003 0.000 0.371 72 H C -1.103 173.957 175.328 -0.448 0.000 1.161 72 H CA -0.622 55.027 56.048 -0.666 0.000 1.167 72 H CB 2.700 31.816 29.762 -1.077 0.000 1.732 72 H HN 0.490 nan 8.280 nan 0.000 0.544 73 V N 2.563 122.490 119.914 0.021 0.000 2.623 73 V HA 0.352 4.474 4.120 0.003 0.000 0.304 73 V C -1.314 174.940 176.094 0.267 0.000 1.054 73 V CA -0.431 61.966 62.300 0.161 0.000 0.882 73 V CB 1.853 33.718 31.823 0.070 0.000 1.002 73 V HN 0.844 nan 8.190 nan 0.000 0.424 74 N N 2.560 121.486 118.700 0.376 0.000 2.653 74 N HA 0.731 5.473 4.740 0.003 0.000 0.294 74 N C -1.226 174.387 175.510 0.172 0.000 1.305 74 N CA -0.663 52.578 53.050 0.318 0.000 0.827 74 N CB 2.095 40.858 38.487 0.461 0.000 1.415 74 N HN 0.670 nan 8.380 nan 0.000 0.546 75 T N -0.304 114.295 114.554 0.076 0.000 2.807 75 T HA 0.643 4.995 4.350 0.003 0.000 0.279 75 T C -0.034 174.466 174.700 -0.334 0.000 0.993 75 T CA -0.777 61.218 62.100 -0.176 0.000 0.970 75 T CB 1.217 69.943 68.868 -0.236 0.000 0.950 75 T HN 0.525 nan 8.240 nan 0.000 0.441 76 G N 1.489 109.801 108.800 -0.813 0.000 2.410 76 G HA2 0.664 4.626 3.960 0.003 0.000 0.330 76 G HA3 0.664 4.626 3.960 0.003 0.000 0.330 76 G C -1.711 172.385 174.900 -1.339 0.000 1.142 76 G CA -0.451 43.967 45.100 -1.136 0.000 0.902 76 G HN 0.614 nan 8.290 nan 0.000 0.491 77 Y N -0.404 119.679 120.300 -0.362 0.000 2.534 77 Y HA 0.707 5.259 4.550 0.003 0.000 0.345 77 Y C 0.079 176.035 175.900 0.094 0.000 1.031 77 Y CA -1.066 56.965 58.100 -0.115 0.000 1.022 77 Y CB 3.006 41.449 38.460 -0.029 0.000 1.292 77 Y HN 0.576 nan 8.280 nan 0.000 0.459 78 R N 1.327 121.960 120.500 0.222 0.000 2.531 78 R HA 0.624 4.966 4.340 0.003 0.000 0.293 78 R C -2.533 173.763 176.300 -0.007 0.000 1.124 78 R CA -0.549 55.629 56.100 0.130 0.000 0.945 78 R CB 1.146 31.512 30.300 0.111 0.000 1.195 78 R HN 0.487 nan 8.270 nan 0.000 0.433 79 V N 5.974 125.867 119.914 -0.036 0.000 2.294 79 V HA 0.340 4.462 4.120 0.003 0.000 0.272 79 V C -0.097 175.862 176.094 -0.225 0.000 1.027 79 V CA -0.498 61.722 62.300 -0.134 0.000 0.823 79 V CB 1.353 33.126 31.823 -0.082 0.000 1.030 79 V HN 0.652 nan 8.190 nan 0.000 0.457 80 Q N 3.856 123.393 119.800 -0.437 0.000 2.566 80 Q HA 0.276 4.618 4.340 0.003 0.000 0.221 80 Q C 0.341 175.972 176.000 -0.615 0.000 1.195 80 Q CA -0.350 54.921 55.803 -0.886 0.000 0.967 80 Q CB 0.650 28.531 28.738 -1.427 0.000 1.337 80 Q HN 0.721 nan 8.270 nan 0.000 0.553 81 F N 1.442 121.191 119.950 -0.335 0.000 2.098 81 F HA -0.030 4.499 4.527 0.004 0.000 0.294 81 F C 0.870 176.626 175.800 -0.073 0.000 1.107 81 F CA 1.091 59.007 58.000 -0.140 0.000 1.234 81 F CB 0.526 39.519 39.000 -0.012 0.000 1.002 81 F HN 0.404 nan 8.300 nan 0.000 0.472 82 N N -1.225 117.671 118.700 0.327 0.000 2.455 82 N HA 0.268 5.010 4.740 0.003 0.000 0.285 82 N C -0.281 175.330 175.510 0.169 0.000 1.080 82 N CA 0.377 53.540 53.050 0.188 0.000 0.932 82 N CB 1.701 40.239 38.487 0.085 0.000 1.610 82 N HN 0.143 nan 8.380 nan 0.000 0.493 83 G N 1.012 109.808 108.800 -0.007 0.000 3.969 83 G HA2 0.346 4.308 3.960 0.003 0.000 0.291 83 G HA3 0.346 4.308 3.960 0.003 0.000 0.291 83 G C 1.042 175.835 174.900 -0.179 0.000 1.016 83 G CA 0.452 45.380 45.100 -0.286 0.000 0.819 83 G HN 0.644 nan 8.290 nan 0.000 0.493 84 A N 1.403 124.158 122.820 -0.109 0.000 1.892 84 A HA -0.120 4.202 4.320 0.003 0.000 0.218 84 A C 2.247 179.772 177.584 -0.098 0.000 1.188 84 A CA 1.782 53.768 52.037 -0.085 0.000 0.631 84 A CB -0.359 18.580 19.000 -0.101 0.000 0.822 84 A HN 0.873 nan 8.150 nan 0.000 0.447 85 I N -4.765 115.732 120.570 -0.122 0.000 3.226 85 I HA 0.458 4.630 4.170 0.003 0.000 0.277 85 I C 0.825 176.879 176.117 -0.105 0.000 1.243 85 I CA 0.827 62.061 61.300 -0.109 0.000 1.459 85 I CB -0.108 37.821 38.000 -0.117 0.000 1.093 85 I HN 0.360 nan 8.210 nan 0.000 0.453 86 G N 1.303 110.021 108.800 -0.137 0.000 2.322 86 G HA2 0.294 4.256 3.960 0.003 0.000 0.295 86 G HA3 0.294 4.256 3.960 0.003 0.000 0.295 86 G C -3.221 171.545 174.900 -0.223 0.000 1.369 86 G CA -0.789 44.225 45.100 -0.144 0.000 0.821 86 G HN -0.097 nan 8.290 nan 0.000 0.536 87 P HA 0.115 nan 4.420 nan 0.000 0.266 87 P C -0.625 176.542 177.300 -0.221 0.000 1.186 87 P CA 0.228 63.174 63.100 -0.257 0.000 0.767 87 P CB 0.130 31.751 31.700 -0.132 0.000 0.820 88 Y N 1.337 121.619 120.300 -0.030 0.000 2.550 88 Y HA 0.291 4.841 4.550 -0.001 0.000 0.343 88 Y C 1.034 176.914 175.900 -0.033 0.000 1.245 88 Y CA 0.254 58.336 58.100 -0.031 0.000 1.462 88 Y CB -0.021 38.430 38.460 -0.016 0.000 1.340 88 Y HN 0.257 nan 8.280 nan 0.000 0.604 89 L N 1.311 122.615 121.223 0.134 0.000 2.482 89 L HA 0.905 5.247 4.340 0.003 0.000 0.263 89 L C -0.572 176.319 176.870 0.036 0.000 0.957 89 L CA -0.010 54.861 54.840 0.052 0.000 0.836 89 L CB 2.231 44.287 42.059 -0.005 0.000 1.324 89 L HN 0.770 nan 8.230 nan 0.000 0.406 90 G N 1.943 110.755 108.800 0.020 0.000 2.377 90 G HA2 0.486 4.448 3.960 0.003 0.000 0.297 90 G HA3 0.486 4.448 3.960 0.003 0.000 0.297 90 G C -1.092 173.807 174.900 -0.002 0.000 1.547 90 G CA -0.170 44.930 45.100 0.000 0.000 0.833 90 G HN 0.904 nan 8.290 nan 0.000 0.583 91 G N -1.342 107.442 108.800 -0.028 0.000 2.537 91 G HA2 0.687 4.649 3.960 0.003 0.000 0.297 91 G HA3 0.687 4.649 3.960 0.003 0.000 0.297 91 G C -0.462 174.425 174.900 -0.021 0.000 1.310 91 G CA -0.851 44.224 45.100 -0.041 0.000 1.027 91 G HN 0.757 nan 8.290 nan 0.000 0.505 92 L N -0.323 120.858 121.223 -0.071 0.000 2.386 92 L HA 0.577 4.919 4.340 0.003 0.000 0.271 92 L C 0.017 176.780 176.870 -0.178 0.000 0.993 92 L CA -0.813 53.988 54.840 -0.064 0.000 0.819 92 L CB 2.329 44.313 42.059 -0.125 0.000 1.294 92 L HN 0.526 nan 8.230 nan 0.000 0.414 93 R N 2.527 123.006 120.500 -0.035 0.000 2.393 93 R HA 0.517 4.859 4.340 0.003 0.000 0.315 93 R C -1.718 174.734 176.300 0.254 0.000 0.952 93 R CA -0.544 55.546 56.100 -0.017 0.000 0.842 93 R CB 1.084 31.383 30.300 -0.002 0.000 1.163 93 R HN 0.313 nan 8.270 nan 0.000 0.450 94 F N 3.504 123.446 119.950 -0.013 0.000 2.293 94 F HA 0.603 5.130 4.527 0.001 0.000 0.370 94 F C 0.007 175.789 175.800 -0.031 0.000 1.090 94 F CA -1.271 56.737 58.000 0.014 0.000 1.133 94 F CB 1.325 40.363 39.000 0.064 0.000 1.360 94 F HN 0.633 nan 8.300 nan 0.000 0.489 95 A N 5.135 128.047 122.820 0.153 0.000 2.547 95 A HA 0.688 5.010 4.320 0.003 0.000 0.297 95 A C -2.211 175.388 177.584 0.025 0.000 1.056 95 A CA -1.301 50.760 52.037 0.040 0.000 0.688 95 A CB 1.918 20.937 19.000 0.032 0.000 1.282 95 A HN 0.239 nan 8.150 nan 0.000 0.400 96 P HA -0.122 nan 4.420 nan 0.000 0.228 96 P C 1.075 178.392 177.300 0.028 0.000 1.151 96 P CA 1.877 64.975 63.100 -0.002 0.000 0.770 96 P CB 0.120 31.803 31.700 -0.029 0.000 0.786 97 S N -1.973 113.744 115.700 0.028 0.000 2.524 97 S HA 0.073 4.545 4.470 0.003 0.000 0.216 97 S C 0.852 175.473 174.600 0.035 0.000 0.987 97 S CA -0.299 57.922 58.200 0.034 0.000 0.909 97 S CB -0.986 62.234 63.200 0.033 0.000 0.781 97 S HN -0.128 nan 8.310 nan 0.000 0.521 98 V N 4.492 124.429 119.914 0.038 0.000 2.599 98 V HA 0.280 4.402 4.120 0.003 0.000 0.300 98 V C 0.250 176.313 176.094 -0.052 0.000 1.034 98 V CA 0.213 62.512 62.300 -0.001 0.000 1.115 98 V CB -0.428 31.420 31.823 0.042 0.000 0.934 98 V HN 0.860 nan 8.190 nan 0.000 0.485 99 N N 3.636 122.217 118.700 -0.198 0.000 3.344 99 N HA 0.276 5.018 4.740 0.003 0.000 0.296 99 N C 0.030 175.236 175.510 -0.507 0.000 1.571 99 N CA -0.910 51.967 53.050 -0.287 0.000 0.844 99 N CB 0.817 39.272 38.487 -0.052 0.000 1.718 99 N HN 0.215 nan 8.380 nan 0.000 0.589 100 L N 0.109 121.125 121.223 -0.344 0.000 2.056 100 L HA 0.057 4.399 4.340 0.003 0.000 0.207 100 L C 2.210 178.972 176.870 -0.181 0.000 1.078 100 L CA 2.149 56.823 54.840 -0.276 0.000 0.749 100 L CB -1.001 41.017 42.059 -0.068 0.000 0.901 100 L HN 0.793 nan 8.230 nan 0.000 0.433 101 S N -0.591 115.062 115.700 -0.079 0.000 2.359 101 S HA -0.220 4.252 4.470 0.003 0.000 0.224 101 S C 2.077 176.742 174.600 0.108 0.000 1.035 101 S CA 1.939 60.149 58.200 0.017 0.000 1.018 101 S CB -0.460 62.789 63.200 0.081 0.000 0.876 101 S HN 0.464 nan 8.310 nan 0.000 0.448 102 I N 1.174 121.789 120.570 0.075 0.000 2.252 102 I HA -0.156 4.016 4.170 0.003 0.000 0.245 102 I C 2.602 178.694 176.117 -0.041 0.000 1.102 102 I CA 1.099 62.495 61.300 0.161 0.000 1.385 102 I CB -0.257 37.807 38.000 0.106 0.000 1.064 102 I HN 0.347 nan 8.210 nan 0.000 0.414 103 M N 0.120 119.628 119.600 -0.152 0.000 2.117 103 M HA -0.214 4.268 4.480 0.003 0.000 0.262 103 M C 2.268 178.518 176.300 -0.083 0.000 1.065 103 M CA 1.727 56.926 55.300 -0.168 0.000 1.114 103 M CB -1.023 31.439 32.600 -0.230 0.000 1.361 103 M HN 0.159 nan 8.290 nan 0.000 0.408 104 K N -0.198 120.167 120.400 -0.058 0.000 2.057 104 K HA -0.183 4.139 4.320 0.003 0.000 0.207 104 K C 1.875 178.647 176.600 0.287 0.000 1.049 104 K CA 1.580 57.882 56.287 0.025 0.000 0.931 104 K CB -0.336 31.912 32.500 -0.420 0.000 0.714 104 K HN 0.312 nan 8.250 nan 0.000 0.440 105 F N 0.797 120.870 119.950 0.206 0.000 2.206 105 F HA -0.068 4.462 4.527 0.005 0.000 0.298 105 F C 1.539 177.443 175.800 0.175 0.000 1.090 105 F CA 1.013 59.172 58.000 0.264 0.000 1.323 105 F CB -0.560 38.545 39.000 0.174 0.000 1.028 105 F HN -0.125 nan 8.300 nan 0.000 0.492 106 L N 0.829 121.579 121.223 -0.789 0.000 2.027 106 L HA -0.035 4.307 4.340 0.003 0.000 0.206 106 L C 2.926 179.663 176.870 -0.221 0.000 1.074 106 L CA 1.398 55.815 54.840 -0.705 0.000 0.745 106 L CB -1.523 40.152 42.059 -0.640 0.000 0.898 106 L HN 0.413 nan 8.230 nan 0.000 0.433 107 G N -0.462 108.300 108.800 -0.063 0.000 2.440 107 G HA2 -0.346 3.616 3.960 0.003 0.000 0.218 107 G HA3 -0.346 3.616 3.960 0.003 0.000 0.218 107 G C 1.481 176.348 174.900 -0.055 0.000 1.154 107 G CA 0.727 45.869 45.100 0.070 0.000 0.767 107 G HN 0.282 nan 8.290 nan 0.000 0.552 108 F N 1.326 121.058 119.950 -0.363 0.000 2.113 108 F HA 0.060 4.589 4.527 0.002 0.000 0.297 108 F C 2.563 178.283 175.800 -0.134 0.000 1.103 108 F CA 1.760 59.399 58.000 -0.602 0.000 1.248 108 F CB -0.191 38.552 39.000 -0.428 0.000 0.999 108 F HN 0.220 nan 8.300 nan 0.000 0.475 109 E N 0.166 120.359 120.200 -0.012 0.000 2.058 109 E HA -0.298 4.054 4.350 0.003 0.000 0.194 109 E C 2.181 178.742 176.600 -0.065 0.000 0.997 109 E CA 1.553 57.926 56.400 -0.045 0.000 0.801 109 E CB -0.381 29.336 29.700 0.027 0.000 0.746 109 E HN 0.418 nan 8.360 nan 0.000 0.450 110 Q N -0.297 119.451 119.800 -0.087 0.000 2.248 110 Q HA -0.143 4.199 4.340 0.003 0.000 0.208 110 Q C 1.704 177.653 176.000 -0.084 0.000 0.984 110 Q CA 1.824 57.581 55.803 -0.077 0.000 0.875 110 Q CB -0.366 28.332 28.738 -0.066 0.000 0.910 110 Q HN 0.334 nan 8.270 nan 0.000 0.433 111 A N -1.477 121.264 122.820 -0.131 0.000 2.021 111 A HA 0.022 4.344 4.320 0.003 0.000 0.216 111 A C 1.560 178.967 177.584 -0.295 0.000 1.163 111 A CA 0.567 52.483 52.037 -0.201 0.000 0.676 111 A CB -0.421 18.422 19.000 -0.263 0.000 0.818 111 A HN 0.426 nan 8.150 nan 0.000 0.453 112 F N 0.096 119.878 119.950 -0.280 0.000 2.179 112 F HA 0.040 4.569 4.527 0.004 0.000 0.292 112 F C 2.244 177.954 175.800 -0.150 0.000 1.089 112 F CA 1.659 59.524 58.000 -0.226 0.000 1.295 112 F CB -0.082 38.753 39.000 -0.276 0.000 1.041 112 F HN 0.132 nan 8.300 nan 0.000 0.487 113 K N 0.439 120.859 120.400 0.034 0.000 2.032 113 K HA -0.217 4.105 4.320 0.003 0.000 0.209 113 K C 1.525 178.094 176.600 -0.051 0.000 1.048 113 K CA 2.166 58.442 56.287 -0.019 0.000 0.927 113 K CB -0.265 32.209 32.500 -0.044 0.000 0.712 113 K HN 0.083 nan 8.250 nan 0.000 0.441 114 D N -0.097 120.258 120.400 -0.075 0.000 2.178 114 D HA -0.118 4.524 4.640 0.003 0.000 0.201 114 D C 1.890 178.133 176.300 -0.095 0.000 0.980 114 D CA 0.928 54.877 54.000 -0.086 0.000 0.842 114 D CB -0.185 40.563 40.800 -0.086 0.000 0.948 114 D HN 0.174 nan 8.370 nan 0.000 0.472 115 S N -0.481 115.144 115.700 -0.124 0.000 2.383 115 S HA -0.081 4.391 4.470 0.003 0.000 0.227 115 S C 1.718 176.275 174.600 -0.072 0.000 1.026 115 S CA 0.399 58.518 58.200 -0.135 0.000 0.981 115 S CB -0.039 63.023 63.200 -0.231 0.000 0.818 115 S HN 0.028 nan 8.310 nan 0.000 0.472 116 L N 2.088 123.287 121.223 -0.040 0.000 2.217 116 L HA 0.030 4.372 4.340 0.003 0.000 0.211 116 L C 2.812 179.682 176.870 -0.001 0.000 1.107 116 L CA 2.012 56.850 54.840 -0.003 0.000 0.783 116 L CB -1.722 40.348 42.059 0.019 0.000 0.919 116 L HN 0.583 nan 8.230 nan 0.000 0.442 117 T N -4.261 110.278 114.554 -0.025 0.000 3.025 117 T HA -0.164 4.188 4.350 0.003 0.000 0.270 117 T C 1.404 176.101 174.700 -0.005 0.000 1.126 117 T CA 1.482 63.566 62.100 -0.027 0.000 1.105 117 T CB -0.599 68.224 68.868 -0.075 0.000 0.884 117 T HN 0.511 nan 8.240 nan 0.000 0.522 118 T N -1.085 113.465 114.554 -0.007 0.000 7.013 118 T HA -0.199 4.153 4.350 0.003 0.000 0.288 118 T C 0.085 174.784 174.700 -0.002 0.000 2.146 118 T CA 0.941 63.044 62.100 0.004 0.000 3.498 118 T CB -2.598 66.289 68.868 0.031 0.000 1.517 118 T HN 0.660 nan 8.240 nan 0.000 1.113 119 L N 1.936 123.149 121.223 -0.017 0.000 2.417 119 L HA 0.493 4.835 4.340 0.003 0.000 0.268 119 L C -1.826 175.020 176.870 -0.039 0.000 1.158 119 L CA -2.142 52.685 54.840 -0.020 0.000 0.819 119 L CB 0.220 42.253 42.059 -0.044 0.000 1.112 119 L HN 0.095 nan 8.230 nan 0.000 0.458 120 P HA 0.270 nan 4.420 nan 0.000 0.234 120 P C -1.219 176.041 177.300 -0.067 0.000 1.799 120 P CA -0.177 62.892 63.100 -0.053 0.000 1.118 120 P CB 0.288 31.964 31.700 -0.041 0.000 1.827 121 M N 0.870 120.424 119.600 -0.077 0.000 2.386 121 M HA 0.643 5.125 4.480 0.003 0.000 0.293 121 M C 0.425 176.673 176.300 -0.086 0.000 1.120 121 M CA -0.710 54.542 55.300 -0.080 0.000 0.909 121 M CB 2.539 35.099 32.600 -0.067 0.000 1.661 121 M HN -0.020 nan 8.290 nan 0.000 0.452 122 G N 0.823 109.572 108.800 -0.086 0.000 2.535 122 G HA2 0.730 4.692 3.960 0.003 0.000 0.282 122 G HA3 0.730 4.692 3.960 0.003 0.000 0.282 122 G C -0.555 174.362 174.900 0.029 0.000 1.350 122 G CA -0.625 44.445 45.100 -0.051 0.000 1.039 122 G HN 0.915 nan 8.290 nan 0.000 0.509 123 G N -1.547 107.312 108.800 0.098 0.000 2.513 123 G HA2 0.783 4.745 3.960 0.003 0.000 0.317 123 G HA3 0.783 4.745 3.960 0.003 0.000 0.317 123 G C -0.665 174.325 174.900 0.150 0.000 1.277 123 G CA 0.377 45.524 45.100 0.078 0.000 0.955 123 G HN 1.212 nan 8.290 nan 0.000 0.484 124 A N 1.517 124.387 122.820 0.085 0.000 2.583 124 A HA 0.977 5.299 4.320 0.003 0.000 0.289 124 A C -1.081 176.515 177.584 0.020 0.000 1.151 124 A CA -0.831 51.224 52.037 0.030 0.000 0.695 124 A CB 2.464 21.449 19.000 -0.025 0.000 1.290 124 A HN 0.832 nan 8.150 nan 0.000 0.419 125 K N -1.187 119.221 120.400 0.012 0.000 2.578 125 K HA 0.639 4.961 4.320 0.003 0.000 0.269 125 K C -0.502 176.130 176.600 0.054 0.000 0.941 125 K CA 0.514 56.807 56.287 0.011 0.000 0.847 125 K CB 1.906 34.384 32.500 -0.037 0.000 1.397 125 K HN 1.650 nan 8.250 nan 0.000 0.422 126 G N 0.029 108.892 108.800 0.105 0.000 2.766 126 G HA2 0.832 4.794 3.960 0.003 0.000 0.288 126 G HA3 0.832 4.794 3.960 0.003 0.000 0.288 126 G C -0.709 174.357 174.900 0.276 0.000 1.408 126 G CA -0.359 44.882 45.100 0.235 0.000 0.852 126 G HN 0.979 nan 8.290 nan 0.000 0.487 127 G N -1.644 107.439 108.800 0.472 0.000 2.344 127 G HA2 0.597 4.559 3.960 0.003 0.000 0.282 127 G HA3 0.597 4.559 3.960 0.003 0.000 0.282 127 G C -1.208 174.033 174.900 0.569 0.000 1.281 127 G CA 0.751 46.151 45.100 0.500 0.000 0.877 127 G HN 1.786 nan 8.290 nan 0.000 0.494 128 S N -1.190 114.774 115.700 0.440 0.000 2.552 128 S HA 0.474 4.946 4.470 0.003 0.000 0.272 128 S C -0.715 174.015 174.600 0.216 0.000 1.150 128 S CA 0.587 58.963 58.200 0.293 0.000 0.849 128 S CB 1.618 64.865 63.200 0.078 0.000 1.113 128 S HN 1.140 nan 8.310 nan 0.000 0.458 129 D N 1.652 122.181 120.400 0.215 0.000 2.332 129 D HA 0.066 4.708 4.640 0.003 0.000 0.244 129 D C 0.272 176.619 176.300 0.077 0.000 1.136 129 D CA -0.139 53.948 54.000 0.145 0.000 0.884 129 D CB -0.586 40.311 40.800 0.161 0.000 0.906 129 D HN 0.313 nan 8.370 nan 0.000 0.520 130 F N 1.465 121.292 119.950 -0.206 0.000 2.429 130 F HA 0.295 4.825 4.527 0.005 0.000 0.348 130 F C -0.145 175.452 175.800 -0.339 0.000 1.109 130 F CA -0.726 57.011 58.000 -0.437 0.000 1.232 130 F CB 0.961 39.248 39.000 -1.188 0.000 1.157 130 F HN -0.265 nan 8.300 nan 0.000 0.564 131 D N 7.864 127.605 120.400 -1.098 0.000 2.461 131 D HA 0.341 4.983 4.640 0.003 0.000 0.240 131 D C -1.942 173.704 176.300 -1.089 0.000 1.094 131 D CA -2.600 50.926 54.000 -0.790 0.000 0.868 131 D CB 1.546 42.107 40.800 -0.399 0.000 1.062 131 D HN 0.211 nan 8.370 nan 0.000 0.530 132 P HA -0.115 nan 4.420 nan 0.000 0.221 132 P C 0.094 177.234 177.300 -0.266 0.000 1.145 132 P CA 0.448 63.298 63.100 -0.416 0.000 0.795 132 P CB 0.146 31.839 31.700 -0.011 0.000 0.775 133 N N 0.259 118.816 118.700 -0.239 0.000 2.454 133 N HA 0.145 4.887 4.740 0.003 0.000 0.260 133 N C 1.684 177.109 175.510 -0.141 0.000 1.218 133 N CA 1.722 54.684 53.050 -0.146 0.000 0.904 133 N CB -0.061 38.357 38.487 -0.116 0.000 1.065 133 N HN 0.202 nan 8.380 nan 0.000 0.462 134 G N 1.220 109.971 108.800 -0.081 0.000 2.205 134 G HA2 -0.262 3.699 3.960 0.003 0.000 0.261 134 G HA3 -0.262 3.699 3.960 0.003 0.000 0.261 134 G C -0.007 174.872 174.900 -0.035 0.000 0.980 134 G CA 0.197 45.266 45.100 -0.052 0.000 0.632 134 G HN 0.510 nan 8.290 nan 0.000 0.533 135 K N 1.351 121.717 120.400 -0.056 0.000 2.144 135 K HA 0.550 4.872 4.320 0.003 0.000 0.270 135 K C 0.873 177.495 176.600 0.036 0.000 1.005 135 K CA 0.225 56.507 56.287 -0.009 0.000 0.932 135 K CB 1.616 34.089 32.500 -0.046 0.000 1.021 135 K HN 0.553 nan 8.250 nan 0.000 0.462 136 S N 0.103 115.844 115.700 0.069 0.000 2.600 136 S HA -0.026 4.446 4.470 0.003 0.000 0.265 136 S C 0.898 175.557 174.600 0.098 0.000 1.325 136 S CA 0.017 58.263 58.200 0.077 0.000 1.002 136 S CB 0.884 64.135 63.200 0.084 0.000 0.921 136 S HN 0.583 nan 8.310 nan 0.000 0.554 137 D N 0.673 121.138 120.400 0.109 0.000 2.097 137 D HA -0.085 4.557 4.640 0.003 0.000 0.195 137 D C 2.156 178.537 176.300 0.135 0.000 0.989 137 D CA 1.037 55.139 54.000 0.170 0.000 0.827 137 D CB 0.004 40.912 40.800 0.180 0.000 0.966 137 D HN 0.461 nan 8.370 nan 0.000 0.456 138 R N 1.023 121.567 120.500 0.072 0.000 2.103 138 R HA -0.138 4.203 4.340 0.003 0.000 0.242 138 R C 1.833 178.148 176.300 0.025 0.000 1.142 138 R CA 1.480 57.587 56.100 0.012 0.000 0.960 138 R CB -0.508 29.816 30.300 0.041 0.000 0.858 138 R HN 0.415 nan 8.270 nan 0.000 0.439 139 E N -0.972 119.279 120.200 0.085 0.000 2.150 139 E HA -0.100 4.252 4.350 0.003 0.000 0.193 139 E C 1.862 178.465 176.600 0.005 0.000 0.985 139 E CA 1.181 57.646 56.400 0.109 0.000 0.814 139 E CB 0.044 29.856 29.700 0.185 0.000 0.752 139 E HN 0.094 nan 8.360 nan 0.000 0.466 140 V N 1.368 121.329 119.914 0.077 0.000 2.379 140 V HA -0.239 3.883 4.120 0.003 0.000 0.245 140 V C 2.304 178.452 176.094 0.091 0.000 1.044 140 V CA 1.445 63.827 62.300 0.136 0.000 1.036 140 V CB -0.318 31.675 31.823 0.284 0.000 0.664 140 V HN 0.321 nan 8.190 nan 0.000 0.453 141 M N -0.306 119.255 119.600 -0.066 0.000 2.065 141 M HA -0.239 4.243 4.480 0.003 0.000 0.259 141 M C 2.524 178.712 176.300 -0.185 0.000 1.069 141 M CA 2.017 57.064 55.300 -0.422 0.000 1.110 141 M CB -0.242 31.862 32.600 -0.826 0.000 1.328 141 M HN 0.173 nan 8.290 nan 0.000 0.405 142 R N -0.826 119.614 120.500 -0.100 0.000 2.091 142 R HA -0.191 4.151 4.340 0.003 0.000 0.238 142 R C 2.129 178.404 176.300 -0.042 0.000 1.136 142 R CA 1.973 58.064 56.100 -0.014 0.000 0.959 142 R CB -0.701 29.666 30.300 0.112 0.000 0.856 142 R HN 0.451 nan 8.270 nan 0.000 0.437 143 F N 0.877 120.627 119.950 -0.334 0.000 2.102 143 F HA -0.237 4.294 4.527 0.006 0.000 0.298 143 F C 2.242 177.831 175.800 -0.352 0.000 1.105 143 F CA 1.224 58.850 58.000 -0.623 0.000 1.239 143 F CB -0.496 37.604 39.000 -1.499 0.000 0.991 143 F HN -0.044 nan 8.300 nan 0.000 0.474 144 C N 0.632 119.780 119.300 -0.252 0.000 2.413 144 C HA -0.214 4.248 4.460 0.003 0.000 0.276 144 C C 2.752 177.712 174.990 -0.050 0.000 1.248 144 C CA 1.494 60.461 59.018 -0.086 0.000 1.742 144 C CB -1.343 26.516 27.740 0.199 0.000 2.017 144 C HN 0.592 nan 8.230 nan 0.000 0.481 145 Q N 0.356 120.116 119.800 -0.067 0.000 2.050 145 Q HA -0.125 4.217 4.340 0.003 0.000 0.202 145 Q C 2.518 178.487 176.000 -0.052 0.000 0.980 145 Q CA 1.791 57.574 55.803 -0.033 0.000 0.840 145 Q CB -0.324 28.386 28.738 -0.046 0.000 0.898 145 Q HN 0.741 nan 8.270 nan 0.000 0.424 146 A N 0.402 123.154 122.820 -0.112 0.000 1.877 146 A HA -0.215 4.107 4.320 0.003 0.000 0.216 146 A C 1.878 179.407 177.584 -0.092 0.000 1.186 146 A CA 1.256 53.242 52.037 -0.086 0.000 0.620 146 A CB -0.904 18.066 19.000 -0.050 0.000 0.822 146 A HN 0.478 nan 8.150 nan 0.000 0.443 147 F N -0.348 119.353 119.950 -0.415 0.000 2.095 147 F HA -0.218 4.313 4.527 0.007 0.000 0.298 147 F C 2.174 177.967 175.800 -0.011 0.000 1.104 147 F CA 2.424 60.281 58.000 -0.238 0.000 1.232 147 F CB -0.150 38.541 39.000 -0.516 0.000 0.987 147 F HN 0.276 nan 8.300 nan 0.000 0.475 148 M N -0.130 119.548 119.600 0.130 0.000 2.419 148 M HA -0.063 4.419 4.480 0.003 0.000 0.264 148 M C 1.871 178.211 176.300 0.066 0.000 1.082 148 M CA 1.620 56.992 55.300 0.121 0.000 1.119 148 M CB -0.849 31.883 32.600 0.220 0.000 1.398 148 M HN 0.018 nan 8.290 nan 0.000 0.453 149 T N 0.095 114.655 114.554 0.010 0.000 2.849 149 T HA -0.162 4.190 4.350 0.003 0.000 0.270 149 T C 1.560 176.298 174.700 0.063 0.000 1.066 149 T CA 1.776 63.893 62.100 0.029 0.000 1.130 149 T CB -0.154 68.703 68.868 -0.018 0.000 0.864 149 T HN 0.513 nan 8.240 nan 0.000 0.481 150 E N 0.597 120.687 120.200 -0.183 0.000 2.110 150 E HA 0.116 4.468 4.350 0.003 0.000 0.193 150 E C 1.930 178.195 176.600 -0.558 0.000 0.950 150 E CA 0.266 56.403 56.400 -0.439 0.000 0.840 150 E CB -0.692 28.539 29.700 -0.783 0.000 0.809 150 E HN 0.241 nan 8.360 nan 0.000 0.465 151 L N 1.171 122.044 121.223 -0.582 0.000 2.081 151 L HA -0.171 4.171 4.340 0.003 0.000 0.212 151 L C 2.348 179.133 176.870 -0.142 0.000 1.080 151 L CA 2.210 56.859 54.840 -0.317 0.000 0.754 151 L CB -1.035 40.887 42.059 -0.228 0.000 0.893 151 L HN 0.474 nan 8.230 nan 0.000 0.433 152 Y N 0.916 121.166 120.300 -0.085 0.000 2.173 152 Y HA -0.340 4.201 4.550 -0.015 0.000 0.282 152 Y C 2.471 178.325 175.900 -0.077 0.000 1.192 152 Y CA 1.985 60.095 58.100 0.016 0.000 1.176 152 Y CB -1.176 37.222 38.460 -0.104 0.000 0.969 152 Y HN 0.370 nan 8.280 nan 0.000 0.519 153 R N -0.304 119.381 120.500 -1.358 0.000 2.235 153 R HA -0.108 4.234 4.340 0.003 0.000 0.213 153 R C 0.914 176.782 176.300 -0.720 0.000 1.059 153 R CA 1.644 57.040 56.100 -1.174 0.000 0.997 153 R CB -0.826 28.665 30.300 -1.348 0.000 0.884 153 R HN 0.515 nan 8.270 nan 0.000 0.462 154 H N 0.699 119.627 119.070 -0.237 0.000 2.622 154 H HA 0.249 4.813 4.556 0.013 0.000 0.269 154 H C 1.146 176.473 175.328 -0.002 0.000 0.977 154 H CA 0.407 56.392 56.048 -0.105 0.000 1.179 154 H CB 0.270 29.956 29.762 -0.125 0.000 1.458 154 H HN 0.347 nan 8.280 nan 0.000 0.531 155 I N -2.131 118.500 120.570 0.102 0.000 3.522 155 I HA 0.830 5.002 4.170 0.003 0.000 0.292 155 I C 0.144 176.353 176.117 0.153 0.000 1.147 155 I CA -0.952 60.435 61.300 0.145 0.000 1.032 155 I CB 2.199 40.290 38.000 0.151 0.000 1.337 155 I HN 0.015 nan 8.210 nan 0.000 0.496 156 G N 0.164 109.032 108.800 0.114 0.000 2.337 156 G HA2 0.218 4.180 3.960 0.003 0.000 0.310 156 G HA3 0.218 4.180 3.960 0.003 0.000 0.310 156 G C -2.869 172.023 174.900 -0.014 0.000 1.534 156 G CA -0.445 44.712 45.100 0.095 0.000 0.982 156 G HN 0.461 nan 8.290 nan 0.000 0.672 157 P HA -0.153 nan 4.420 nan 0.000 0.216 157 P C 0.726 177.928 177.300 -0.164 0.000 1.151 157 P CA 2.019 64.967 63.100 -0.253 0.000 0.953 157 P CB 0.102 31.616 31.700 -0.309 0.000 0.789 158 D N -2.659 117.687 120.400 -0.090 0.000 2.894 158 D HA 0.242 4.884 4.640 0.003 0.000 0.248 158 D C 0.930 177.205 176.300 -0.043 0.000 1.291 158 D CA 0.094 54.054 54.000 -0.068 0.000 0.840 158 D CB -0.353 40.417 40.800 -0.050 0.000 1.044 158 D HN 0.100 nan 8.370 nan 0.000 0.484 159 I N -0.922 119.638 120.570 -0.016 0.000 3.620 159 I HA 0.210 4.382 4.170 0.003 0.000 0.255 159 I C -0.226 175.950 176.117 0.098 0.000 1.124 159 I CA -0.133 61.187 61.300 0.033 0.000 1.526 159 I CB 0.790 38.844 38.000 0.090 0.000 1.681 159 I HN -0.181 nan 8.210 nan 0.000 0.420 160 D N 0.518 121.000 120.400 0.136 0.000 2.970 160 D HA 0.436 5.078 4.640 0.003 0.000 0.230 160 D C -1.477 174.878 176.300 0.091 0.000 1.276 160 D CA -0.188 53.933 54.000 0.201 0.000 0.910 160 D CB 2.189 43.146 40.800 0.262 0.000 1.590 160 D HN -0.141 nan 8.370 nan 0.000 0.551 161 V N 5.667 125.619 119.914 0.064 0.000 2.357 161 V HA 0.522 4.644 4.120 0.003 0.000 0.284 161 V C -2.065 174.047 176.094 0.030 0.000 1.018 161 V CA -1.394 60.912 62.300 0.011 0.000 0.841 161 V CB 1.485 33.288 31.823 -0.034 0.000 0.991 161 V HN 0.462 nan 8.190 nan 0.000 0.437 162 P HA 0.705 nan 4.420 nan 0.000 0.282 162 P C -0.657 176.647 177.300 0.007 0.000 1.259 162 P CA -0.296 62.832 63.100 0.047 0.000 0.826 162 P CB 2.215 33.974 31.700 0.098 0.000 1.064 163 A N 1.001 123.814 122.820 -0.012 0.000 2.525 163 A HA 0.831 5.153 4.320 0.003 0.000 0.291 163 A C -0.225 177.316 177.584 -0.071 0.000 1.268 163 A CA -0.459 51.552 52.037 -0.042 0.000 0.712 163 A CB 0.828 19.798 19.000 -0.050 0.000 1.320 163 A HN 0.547 nan 8.150 nan 0.000 0.456 164 G N -1.098 107.649 108.800 -0.088 0.000 2.462 164 G HA2 0.560 4.521 3.960 0.003 0.000 0.319 164 G HA3 0.560 4.521 3.960 0.003 0.000 0.319 164 G C -0.930 173.896 174.900 -0.123 0.000 1.171 164 G CA 0.107 45.133 45.100 -0.123 0.000 0.920 164 G HN 0.734 nan 8.290 nan 0.000 0.499 165 D N -1.024 119.286 120.400 -0.151 0.000 2.992 165 D HA 0.058 4.700 4.640 0.003 0.000 0.349 165 D C -0.832 175.384 176.300 -0.139 0.000 1.393 165 D CA -0.682 53.241 54.000 -0.129 0.000 0.887 165 D CB 1.211 41.940 40.800 -0.118 0.000 1.447 165 D HN 0.303 nan 8.370 nan 0.000 0.524 166 L N 1.295 122.453 121.223 -0.108 0.000 2.628 166 L HA 0.260 4.602 4.340 0.003 0.000 0.274 166 L C 1.513 178.323 176.870 -0.100 0.000 1.209 166 L CA 2.345 57.131 54.840 -0.091 0.000 0.930 166 L CB -0.200 41.823 42.059 -0.060 0.000 1.183 166 L HN 0.781 nan 8.230 nan 0.000 0.492 167 G N 2.952 111.696 108.800 -0.095 0.000 2.268 167 G HA2 -0.232 3.730 3.960 0.003 0.000 0.240 167 G HA3 -0.232 3.730 3.960 0.003 0.000 0.240 167 G C 0.181 174.979 174.900 -0.171 0.000 1.010 167 G CA 0.012 45.074 45.100 -0.062 0.000 0.618 167 G HN 0.663 nan 8.290 nan 0.000 0.516 168 V N 2.358 122.093 119.914 -0.299 0.000 2.259 168 V HA 0.681 4.803 4.120 0.003 0.000 0.267 168 V C 1.053 177.018 176.094 -0.215 0.000 1.051 168 V CA 0.084 62.159 62.300 -0.375 0.000 0.830 168 V CB 0.631 32.111 31.823 -0.572 0.000 1.080 168 V HN 0.746 nan 8.190 nan 0.000 0.467 169 G N 2.571 111.277 108.800 -0.158 0.000 2.557 169 G HA2 0.538 4.500 3.960 0.003 0.000 0.302 169 G HA3 0.538 4.500 3.960 0.003 0.000 0.302 169 G C 1.095 175.919 174.900 -0.128 0.000 1.311 169 G CA 0.056 45.079 45.100 -0.128 0.000 1.030 169 G HN 0.721 nan 8.290 nan 0.000 0.509 170 A N -0.516 122.235 122.820 -0.116 0.000 1.986 170 A HA -0.130 4.192 4.320 0.003 0.000 0.220 170 A C 2.314 179.803 177.584 -0.159 0.000 1.171 170 A CA 2.053 54.020 52.037 -0.116 0.000 0.640 170 A CB -0.434 18.507 19.000 -0.098 0.000 0.811 170 A HN 0.623 nan 8.150 nan 0.000 0.451 171 R N -0.060 120.321 120.500 -0.198 0.000 2.066 171 R HA -0.170 4.172 4.340 0.003 0.000 0.232 171 R C 1.738 177.793 176.300 -0.409 0.000 1.131 171 R CA 1.996 57.881 56.100 -0.359 0.000 0.955 171 R CB -0.403 29.714 30.300 -0.305 0.000 0.851 171 R HN 0.462 nan 8.270 nan 0.000 0.432 172 E N 1.082 121.181 120.200 -0.169 0.000 2.038 172 E HA -0.147 4.205 4.350 0.003 0.000 0.195 172 E C 2.034 178.643 176.600 0.016 0.000 1.000 172 E CA 1.414 57.809 56.400 -0.008 0.000 0.803 172 E CB -0.269 29.414 29.700 -0.029 0.000 0.750 172 E HN 0.283 nan 8.360 nan 0.000 0.448 173 I N 0.744 121.287 120.570 -0.045 0.000 2.194 173 I HA -0.220 3.952 4.170 0.003 0.000 0.246 173 I C 2.302 178.464 176.117 0.076 0.000 1.093 173 I CA 1.886 63.192 61.300 0.010 0.000 1.355 173 I CB -1.626 36.351 38.000 -0.039 0.000 1.046 173 I HN 0.219 nan 8.210 nan 0.000 0.413 174 G N -0.426 108.368 108.800 -0.010 0.000 2.418 174 G HA2 -0.267 3.695 3.960 0.003 0.000 0.217 174 G HA3 -0.267 3.695 3.960 0.003 0.000 0.217 174 G C 1.569 176.599 174.900 0.216 0.000 1.158 174 G CA 0.404 45.534 45.100 0.051 0.000 0.771 174 G HN 0.238 nan 8.290 nan 0.000 0.545 175 Y N 0.484 120.852 120.300 0.114 0.000 2.200 175 Y HA 0.096 4.647 4.550 0.002 0.000 0.290 175 Y C 3.030 179.002 175.900 0.120 0.000 1.137 175 Y CA 0.435 58.597 58.100 0.103 0.000 1.163 175 Y CB -0.559 37.953 38.460 0.086 0.000 0.988 175 Y HN 0.137 nan 8.280 nan 0.000 0.518 176 M N -2.021 117.770 119.600 0.319 0.000 2.132 176 M HA -0.243 4.239 4.480 0.003 0.000 0.263 176 M C 2.074 178.536 176.300 0.269 0.000 1.065 176 M CA 1.768 57.234 55.300 0.276 0.000 1.122 176 M CB -0.818 31.954 32.600 0.286 0.000 1.365 176 M HN 0.228 nan 8.290 nan 0.000 0.411 177 Y N 1.276 121.674 120.300 0.164 0.000 2.207 177 Y HA -0.141 4.411 4.550 0.004 0.000 0.287 177 Y C 2.282 178.293 175.900 0.185 0.000 1.156 177 Y CA 1.725 59.916 58.100 0.151 0.000 1.182 177 Y CB -0.821 37.692 38.460 0.088 0.000 0.979 177 Y HN 0.163 nan 8.280 nan 0.000 0.521 178 G N -0.713 108.142 108.800 0.091 0.000 2.422 178 G HA2 -0.308 3.654 3.960 0.003 0.000 0.218 178 G HA3 -0.308 3.654 3.960 0.003 0.000 0.218 178 G C 1.483 176.349 174.900 -0.056 0.000 1.146 178 G CA 0.954 46.054 45.100 -0.000 0.000 0.769 178 G HN 0.421 nan 8.290 nan 0.000 0.547 179 Q N -0.390 119.415 119.800 0.010 0.000 2.079 179 Q HA -0.113 4.229 4.340 0.003 0.000 0.200 179 Q C 2.125 178.076 176.000 -0.082 0.000 0.974 179 Q CA 1.384 57.172 55.803 -0.025 0.000 0.840 179 Q CB -0.635 28.120 28.738 0.028 0.000 0.898 179 Q HN 0.560 nan 8.270 nan 0.000 0.430 180 Y N 0.587 120.793 120.300 -0.157 0.000 2.145 180 Y HA -0.201 4.353 4.550 0.006 0.000 0.286 180 Y C 2.398 178.133 175.900 -0.275 0.000 1.145 180 Y CA 2.297 60.289 58.100 -0.181 0.000 1.148 180 Y CB -0.250 38.150 38.460 -0.100 0.000 0.981 180 Y HN 0.151 nan 8.280 nan 0.000 0.507 181 R N 0.539 120.915 120.500 -0.206 0.000 2.081 181 R HA -0.225 4.117 4.340 0.003 0.000 0.235 181 R C 2.331 178.506 176.300 -0.209 0.000 1.131 181 R CA 2.045 58.003 56.100 -0.237 0.000 0.960 181 R CB -0.314 29.757 30.300 -0.381 0.000 0.856 181 R HN 0.295 nan 8.270 nan 0.000 0.436 182 K N 0.150 120.430 120.400 -0.199 0.000 2.097 182 K HA -0.073 4.249 4.320 0.003 0.000 0.205 182 K C 1.789 178.245 176.600 -0.240 0.000 1.050 182 K CA 1.468 57.651 56.287 -0.174 0.000 0.938 182 K CB -0.054 32.368 32.500 -0.130 0.000 0.718 182 K HN 0.226 nan 8.250 nan 0.000 0.442 183 I N 0.007 120.364 120.570 -0.355 0.000 2.185 183 I HA -0.200 3.972 4.170 0.003 0.000 0.235 183 I C 2.168 177.986 176.117 -0.499 0.000 1.069 183 I CA 1.019 62.028 61.300 -0.485 0.000 1.354 183 I CB -0.289 37.258 38.000 -0.755 0.000 1.093 183 I HN 0.108 nan 8.210 nan 0.000 0.411 184 V N -0.008 119.524 119.914 -0.638 0.000 2.626 184 V HA 0.067 4.189 4.120 0.003 0.000 0.252 184 V C 1.717 177.657 176.094 -0.257 0.000 1.067 184 V CA 1.490 63.505 62.300 -0.476 0.000 1.081 184 V CB -0.767 30.681 31.823 -0.624 0.000 0.686 184 V HN 0.724 nan 8.190 nan 0.000 0.468 185 G N -0.825 107.837 108.800 -0.230 0.000 2.184 185 G HA2 -0.279 3.683 3.960 0.003 0.000 0.264 185 G HA3 -0.279 3.683 3.960 0.003 0.000 0.264 185 G C 1.116 175.993 174.900 -0.037 0.000 0.975 185 G CA 0.684 45.715 45.100 -0.116 0.000 0.642 185 G HN 1.264 nan 8.290 nan 0.000 0.536 186 G N -0.492 108.308 108.800 -0.001 0.000 2.425 186 G HA2 0.455 4.417 3.960 0.003 0.000 0.213 186 G HA3 0.455 4.417 3.960 0.003 0.000 0.213 186 G C 1.405 176.413 174.900 0.180 0.000 1.201 186 G CA 2.239 47.407 45.100 0.113 0.000 0.799 186 G HN 2.276 nan 8.290 nan 0.000 0.534 187 F N -0.587 119.541 119.950 0.297 0.000 2.355 187 F HA -0.101 4.428 4.527 0.003 0.000 0.340 187 F C 0.645 176.688 175.800 0.405 0.000 1.097 187 F CA 0.226 58.429 58.000 0.339 0.000 1.174 187 F CB -2.478 nan 39.000 nan 0.000 1.642 187 F HN 0.566 nan 8.300 nan 0.000 0.791 188 Y N 1.921 122.419 120.300 0.330 0.000 3.199 188 Y HA 0.371 4.921 4.550 -0.001 0.000 0.290 188 Y C 1.329 177.309 175.900 0.134 0.000 0.804 188 Y CA 1.924 60.134 58.100 0.183 0.000 1.183 188 Y CB 0.264 38.782 38.460 0.097 0.000 1.213 188 Y HN 0.841 nan 8.280 nan 0.000 0.609 189 N N 0.506 119.402 118.700 0.326 0.000 2.594 189 N HA 0.221 4.963 4.740 0.003 0.000 0.280 189 N C -1.437 174.077 175.510 0.007 0.000 1.156 189 N CA 0.601 53.660 53.050 0.015 0.000 0.831 189 N CB 1.010 39.434 38.487 -0.104 0.000 1.379 189 N HN 0.959 nan 8.380 nan 0.000 0.536 190 G N 2.317 110.914 108.800 -0.339 0.000 2.684 190 G HA2 -0.215 3.747 3.960 0.003 0.000 0.229 190 G HA3 -0.215 3.747 3.960 0.003 0.000 0.229 190 G C 0.657 175.489 174.900 -0.113 0.000 0.927 190 G CA 0.045 44.987 45.100 -0.263 0.000 1.147 190 G HN 0.936 nan 8.290 nan 0.000 0.402 191 V N -0.120 119.749 119.914 -0.076 0.000 3.377 191 V HA 0.530 4.652 4.120 0.003 0.000 0.290 191 V C 1.862 177.942 176.094 -0.023 0.000 1.188 191 V CA 1.503 63.791 62.300 -0.020 0.000 1.265 191 V CB -2.002 29.848 31.823 0.046 0.000 1.011 191 V HN 2.601 nan 8.190 nan 0.000 0.440 206 P HA -0.182 nan 4.420 nan 0.000 0.056 206 P C -0.119 177.144 177.300 -0.062 0.000 0.542 206 P CA 1.354 64.427 63.100 -0.045 0.000 1.074 206 P CB -0.156 31.538 31.700 -0.009 0.000 1.758 207 E N -0.716 119.303 120.200 -0.302 0.000 2.629 207 E HA 0.105 4.457 4.350 0.003 0.000 0.203 207 E C 1.410 177.473 176.600 -0.895 0.000 0.939 207 E CA 0.314 56.209 56.400 -0.842 0.000 1.439 207 E CB 0.313 29.489 29.700 -0.872 0.000 1.490 207 E HN 0.307 nan 8.360 nan 0.000 0.804 208 A N 0.643 123.240 122.820 -0.371 0.000 1.855 208 A HA -0.051 4.271 4.320 0.003 0.000 0.213 208 A C 2.167 179.655 177.584 -0.160 0.000 1.195 208 A CA 1.765 53.693 52.037 -0.182 0.000 0.610 208 A CB -0.658 18.290 19.000 -0.086 0.000 0.837 208 A HN 0.154 nan 8.150 nan 0.000 0.444 209 T N 0.232 114.695 114.554 -0.152 0.000 2.569 209 T HA -0.099 4.253 4.350 0.003 0.000 0.263 209 T C 2.057 176.677 174.700 -0.134 0.000 1.074 209 T CA 1.713 63.739 62.100 -0.122 0.000 1.176 209 T CB -1.173 67.636 68.868 -0.098 0.000 0.863 209 T HN 0.560 nan 8.240 nan 0.000 0.410 210 G N 0.627 109.336 108.800 -0.153 0.000 2.513 210 G HA2 -0.281 3.681 3.960 0.003 0.000 0.219 210 G HA3 -0.281 3.681 3.960 0.003 0.000 0.219 210 G C 1.376 176.266 174.900 -0.017 0.000 1.160 210 G CA 1.105 46.141 45.100 -0.107 0.000 0.767 210 G HN 0.442 nan 8.290 nan 0.000 0.571 211 Y N 1.127 121.199 120.300 -0.379 0.000 2.163 211 Y HA 0.014 4.566 4.550 0.004 0.000 0.288 211 Y C 3.085 178.420 175.900 -0.941 0.000 1.136 211 Y CA 0.254 57.941 58.100 -0.689 0.000 1.147 211 Y CB -1.301 36.778 38.460 -0.636 0.000 0.987 211 Y HN 0.193 nan 8.280 nan 0.000 0.509 212 G N -0.312 108.279 108.800 -0.348 0.000 2.442 212 G HA2 -0.307 3.655 3.960 0.003 0.000 0.219 212 G HA3 -0.307 3.655 3.960 0.003 0.000 0.219 212 G C 1.983 176.825 174.900 -0.095 0.000 1.141 212 G CA 1.742 46.738 45.100 -0.174 0.000 0.763 212 G HN 0.492 nan 8.290 nan 0.000 0.554 213 S N 0.229 115.857 115.700 -0.120 0.000 2.359 213 S HA -0.133 4.339 4.470 0.003 0.000 0.224 213 S C 2.305 176.893 174.600 -0.020 0.000 1.035 213 S CA 1.743 59.898 58.200 -0.075 0.000 1.018 213 S CB -0.627 62.514 63.200 -0.097 0.000 0.876 213 S HN 0.118 nan 8.310 nan 0.000 0.448 214 V N 0.627 120.479 119.914 -0.104 0.000 2.515 214 V HA -0.092 4.030 4.120 0.003 0.000 0.250 214 V C 2.399 178.526 176.094 0.055 0.000 1.058 214 V CA 1.535 63.797 62.300 -0.064 0.000 1.064 214 V CB -1.095 30.644 31.823 -0.141 0.000 0.675 214 V HN 0.509 nan 8.190 nan 0.000 0.461 215 Y N -1.231 118.977 120.300 -0.153 0.000 2.352 215 Y HA -0.175 4.376 4.550 0.003 0.000 0.292 215 Y C 2.295 178.130 175.900 -0.109 0.000 1.136 215 Y CA 0.857 58.773 58.100 -0.307 0.000 1.227 215 Y CB -1.027 37.127 38.460 -0.510 0.000 0.991 215 Y HN 0.405 nan 8.280 nan 0.000 0.545 216 Y N -0.316 120.004 120.300 0.035 0.000 2.243 216 Y HA -0.117 4.435 4.550 0.003 0.000 0.293 216 Y C 2.342 178.224 175.900 -0.029 0.000 1.124 216 Y CA 1.115 59.226 58.100 0.019 0.000 1.159 216 Y CB -0.426 38.047 38.460 0.022 0.000 1.008 216 Y HN -0.166 nan 8.280 nan 0.000 0.527 217 V N 0.918 120.925 119.914 0.154 0.000 2.380 217 V HA -0.333 3.789 4.120 0.003 0.000 0.251 217 V C 2.191 178.223 176.094 -0.103 0.000 1.063 217 V CA 2.332 64.644 62.300 0.019 0.000 1.055 217 V CB -0.574 31.246 31.823 -0.005 0.000 0.657 217 V HN 0.463 nan 8.190 nan 0.000 0.455 218 E N 0.031 120.190 120.200 -0.068 0.000 2.038 218 E HA -0.248 4.104 4.350 0.003 0.000 0.195 218 E C 2.366 178.871 176.600 -0.159 0.000 1.000 218 E CA 1.427 57.782 56.400 -0.076 0.000 0.803 218 E CB -0.350 29.354 29.700 0.006 0.000 0.750 218 E HN 0.604 nan 8.360 nan 0.000 0.448 219 A N 0.895 123.557 122.820 -0.264 0.000 1.978 219 A HA -0.169 4.153 4.320 0.003 0.000 0.220 219 A C 2.468 179.654 177.584 -0.664 0.000 1.170 219 A CA 1.348 53.099 52.037 -0.477 0.000 0.636 219 A CB -0.602 18.012 19.000 -0.645 0.000 0.810 219 A HN 0.124 nan 8.150 nan 0.000 0.448 220 V N -0.634 118.951 119.914 -0.548 0.000 2.307 220 V HA -0.266 3.856 4.120 0.003 0.000 0.245 220 V C 2.602 178.697 176.094 0.001 0.000 1.045 220 V CA 1.964 64.160 62.300 -0.172 0.000 1.024 220 V CB -0.702 31.109 31.823 -0.020 0.000 0.651 220 V HN 0.473 nan 8.190 nan 0.000 0.449 221 M N 0.471 120.014 119.600 -0.095 0.000 2.073 221 M HA -0.216 4.266 4.480 0.003 0.000 0.258 221 M C 2.219 178.512 176.300 -0.011 0.000 1.070 221 M CA 2.180 57.441 55.300 -0.064 0.000 1.103 221 M CB -1.291 31.246 32.600 -0.104 0.000 1.321 221 M HN 0.480 nan 8.290 nan 0.000 0.405 222 K N -1.161 119.211 120.400 -0.047 0.000 2.032 222 K HA -0.252 4.070 4.320 0.003 0.000 0.209 222 K C 2.290 178.883 176.600 -0.011 0.000 1.048 222 K CA 1.759 58.025 56.287 -0.036 0.000 0.927 222 K CB -0.677 31.790 32.500 -0.055 0.000 0.712 222 K HN 0.434 nan 8.250 nan 0.000 0.441 223 H N 0.172 119.196 119.070 -0.077 0.000 2.422 223 H HA -0.072 4.486 4.556 0.003 0.000 0.298 223 H C 0.793 176.064 175.328 -0.094 0.000 1.098 223 H CA 1.450 57.460 56.048 -0.063 0.000 1.315 223 H CB 0.369 30.147 29.762 0.027 0.000 1.382 223 H HN 0.312 nan 8.280 nan 0.000 0.523 224 E N 0.912 121.156 120.200 0.073 0.000 2.465 224 E HA -0.007 4.345 4.350 0.003 0.000 0.191 224 E C 0.134 176.744 176.600 0.016 0.000 1.053 224 E CA -0.113 56.328 56.400 0.068 0.000 0.869 224 E CB -0.231 29.616 29.700 0.245 0.000 0.977 224 E HN 0.426 nan 8.360 nan 0.000 0.483 225 N N 2.213 120.898 118.700 -0.025 0.000 2.727 225 N HA -0.192 4.550 4.740 0.003 0.000 0.249 225 N C -0.406 175.109 175.510 0.008 0.000 1.048 225 N CA 1.110 54.144 53.050 -0.026 0.000 0.714 225 N CB -0.715 37.748 38.487 -0.041 0.000 0.959 225 N HN 0.290 nan 8.380 nan 0.000 0.544 226 D N -1.133 119.283 120.400 0.027 0.000 2.621 226 D HA 0.606 5.247 4.640 0.003 0.000 0.255 226 D C -0.368 175.936 176.300 0.006 0.000 1.122 226 D CA -0.061 53.966 54.000 0.045 0.000 1.096 226 D CB 1.844 42.716 40.800 0.120 0.000 1.282 226 D HN -0.017 nan 8.370 nan 0.000 0.619 227 T N 0.361 114.917 114.554 0.003 0.000 2.909 227 T HA 0.350 4.702 4.350 0.003 0.000 0.299 227 T C 1.011 175.690 174.700 -0.034 0.000 1.073 227 T CA -0.545 61.544 62.100 -0.018 0.000 0.999 227 T CB 0.986 69.851 68.868 -0.006 0.000 1.098 227 T HN 0.250 nan 8.240 nan 0.000 0.477 228 L N 2.817 124.012 121.223 -0.046 0.000 2.179 228 L HA 0.176 4.518 4.340 0.003 0.000 0.208 228 L C 0.750 177.607 176.870 -0.022 0.000 1.096 228 L CA 0.437 55.245 54.840 -0.052 0.000 0.779 228 L CB 0.143 42.173 42.059 -0.048 0.000 0.922 228 L HN 0.491 nan 8.230 nan 0.000 0.443 229 V N 1.941 121.847 119.914 -0.014 0.000 2.611 229 V HA -0.018 4.104 4.120 0.003 0.000 0.296 229 V C 1.194 177.293 176.094 0.008 0.000 1.006 229 V CA 1.149 63.446 62.300 -0.004 0.000 1.194 229 V CB -0.958 30.863 31.823 -0.004 0.000 0.871 229 V HN 0.678 nan 8.190 nan 0.000 0.470 230 G N 3.554 112.361 108.800 0.011 0.000 2.291 230 G HA2 -0.188 3.774 3.960 0.003 0.000 0.271 230 G HA3 -0.188 3.774 3.960 0.003 0.000 0.271 230 G C -0.127 174.795 174.900 0.035 0.000 1.099 230 G CA -0.244 44.869 45.100 0.023 0.000 0.919 230 G HN 0.558 nan 8.290 nan 0.000 0.496 231 K N 0.517 120.937 120.400 0.034 0.000 2.203 231 K HA 0.698 5.020 4.320 0.003 0.000 0.251 231 K C 0.556 177.195 176.600 0.064 0.000 0.944 231 K CA -0.128 56.190 56.287 0.051 0.000 0.829 231 K CB 1.698 34.217 32.500 0.032 0.000 1.125 231 K HN 0.484 nan 8.250 nan 0.000 0.430 232 T N -1.368 113.242 114.554 0.092 0.000 2.767 232 T HA 0.519 4.871 4.350 0.003 0.000 0.288 232 T C 0.043 174.819 174.700 0.127 0.000 0.963 232 T CA -0.719 61.450 62.100 0.115 0.000 1.019 232 T CB 0.694 69.648 68.868 0.144 0.000 0.923 232 T HN 0.101 nan 8.240 nan 0.000 0.468 233 V N 2.403 122.393 119.914 0.126 0.000 2.540 233 V HA 0.745 4.867 4.120 0.003 0.000 0.302 233 V C 0.250 176.453 176.094 0.181 0.000 1.035 233 V CA -1.199 61.181 62.300 0.134 0.000 0.873 233 V CB 1.548 33.425 31.823 0.089 0.000 0.992 233 V HN 1.230 nan 8.190 nan 0.000 0.428 234 A N 6.248 129.208 122.820 0.233 0.000 2.249 234 A HA 0.822 5.144 4.320 0.003 0.000 0.314 234 A C -0.539 177.266 177.584 0.367 0.000 1.290 234 A CA -0.350 51.877 52.037 0.317 0.000 0.893 234 A CB 0.181 19.436 19.000 0.423 0.000 1.165 234 A HN 0.802 nan 8.150 nan 0.000 0.530 235 L N 1.594 122.987 121.223 0.283 0.000 2.387 235 L HA 0.807 5.148 4.340 0.003 0.000 0.266 235 L C 0.533 177.587 176.870 0.307 0.000 1.059 235 L CA -0.637 54.366 54.840 0.271 0.000 0.801 235 L CB 1.743 43.907 42.059 0.173 0.000 1.223 235 L HN 0.703 nan 8.230 nan 0.000 0.456 236 A N 0.529 123.543 122.820 0.324 0.000 2.371 236 A HA 0.831 5.152 4.320 0.003 0.000 0.311 236 A C -0.018 177.676 177.584 0.184 0.000 1.068 236 A CA 0.056 52.253 52.037 0.266 0.000 0.744 236 A CB 1.330 20.621 19.000 0.486 0.000 1.239 236 A HN 0.995 nan 8.150 nan 0.000 0.435 237 G N 0.063 108.962 108.800 0.164 0.000 2.757 237 G HA2 0.209 4.171 3.960 0.003 0.000 0.638 237 G HA3 0.209 4.171 3.960 0.003 0.000 0.638 237 G C -0.295 174.713 174.900 0.180 0.000 1.344 237 G CA 0.314 45.467 45.100 0.089 0.000 0.855 237 G HN 2.208 nan 8.290 nan 0.000 0.537 238 F N -1.557 118.413 119.950 0.033 0.000 2.875 238 F HA 0.619 5.148 4.527 0.004 0.000 0.334 238 F C 0.940 176.755 175.800 0.025 0.000 1.228 238 F CA 0.080 58.089 58.000 0.016 0.000 1.094 238 F CB -0.364 38.613 39.000 -0.039 0.000 1.239 238 F HN 0.966 nan 8.300 nan 0.000 0.509 239 G N 0.533 109.193 108.800 -0.233 0.000 2.535 239 G HA2 0.030 3.992 3.960 0.003 0.000 0.282 239 G HA3 0.030 3.992 3.960 0.003 0.000 0.282 239 G C 0.654 175.567 174.900 0.022 0.000 1.350 239 G CA -0.314 44.675 45.100 -0.185 0.000 1.039 239 G HN 0.239 nan 8.290 nan 0.000 0.509 240 N N -1.325 117.377 118.700 0.005 0.000 2.192 240 N HA -0.157 4.585 4.740 0.003 0.000 0.188 240 N C 2.210 177.861 175.510 0.235 0.000 1.013 240 N CA 1.318 54.453 53.050 0.142 0.000 0.863 240 N CB -0.000 38.507 38.487 0.034 0.000 0.990 240 N HN 0.193 nan 8.380 nan 0.000 0.430 241 V N 0.799 120.770 119.914 0.094 0.000 2.488 241 V HA -0.055 4.067 4.120 0.003 0.000 0.246 241 V C 2.229 178.366 176.094 0.072 0.000 1.046 241 V CA 1.717 64.049 62.300 0.055 0.000 1.053 241 V CB -0.371 31.453 31.823 0.002 0.000 0.679 241 V HN 0.315 nan 8.190 nan 0.000 0.458 242 A N -0.686 122.197 122.820 0.105 0.000 1.840 242 A HA -0.232 4.090 4.320 0.003 0.000 0.214 242 A C 1.968 179.644 177.584 0.154 0.000 1.198 242 A CA 1.751 53.858 52.037 0.116 0.000 0.608 242 A CB -1.280 17.802 19.000 0.136 0.000 0.839 242 A HN 0.819 nan 8.150 nan 0.000 0.443 243 W N 0.996 122.313 121.300 0.028 0.000 2.290 243 W HA -0.231 4.430 4.660 0.003 0.000 0.318 243 W C 2.031 178.586 176.519 0.060 0.000 1.248 243 W CA 2.590 59.963 57.345 0.046 0.000 1.263 243 W CB -0.669 28.813 29.460 0.036 0.000 1.147 243 W HN 0.231 nan 8.180 nan 0.000 0.494 244 G N -0.355 108.290 108.800 -0.259 0.000 2.471 244 G HA2 -0.066 3.896 3.960 0.003 0.000 0.219 244 G HA3 -0.066 3.896 3.960 0.003 0.000 0.219 244 G C 1.503 176.319 174.900 -0.140 0.000 1.125 244 G CA 1.182 45.956 45.100 -0.543 0.000 0.775 244 G HN 0.564 nan 8.290 nan 0.000 0.548 245 A N 1.279 124.047 122.820 -0.086 0.000 1.843 245 A HA 0.447 4.769 4.320 0.003 0.000 0.213 245 A C 2.840 180.385 177.584 -0.065 0.000 1.202 245 A CA 1.863 53.872 52.037 -0.047 0.000 0.607 245 A CB -1.024 17.965 19.000 -0.018 0.000 0.847 245 A HN 0.727 nan 8.150 nan 0.000 0.445 246 A N -0.021 122.771 122.820 -0.047 0.000 1.903 246 A HA -0.294 4.028 4.320 0.003 0.000 0.219 246 A C 2.110 179.646 177.584 -0.081 0.000 1.191 246 A CA 2.536 54.554 52.037 -0.031 0.000 0.638 246 A CB -0.632 18.380 19.000 0.020 0.000 0.823 246 A HN 0.545 nan 8.150 nan 0.000 0.451 247 K N -0.769 119.528 120.400 -0.171 0.000 2.001 247 K HA -0.229 4.093 4.320 0.003 0.000 0.214 247 K C 2.221 178.714 176.600 -0.177 0.000 1.050 247 K CA 2.116 58.290 56.287 -0.188 0.000 0.934 247 K CB -0.162 32.137 32.500 -0.336 0.000 0.718 247 K HN 0.291 nan 8.250 nan 0.000 0.443 248 K N 0.692 120.947 120.400 -0.241 0.000 2.097 248 K HA -0.034 4.288 4.320 0.003 0.000 0.205 248 K C 1.892 178.388 176.600 -0.174 0.000 1.050 248 K CA 1.145 57.222 56.287 -0.350 0.000 0.938 248 K CB -0.245 31.928 32.500 -0.545 0.000 0.718 248 K HN 0.135 nan 8.250 nan 0.000 0.442 249 L N -0.239 120.915 121.223 -0.115 0.000 1.989 249 L HA -0.206 4.136 4.340 0.003 0.000 0.211 249 L C 2.366 179.205 176.870 -0.051 0.000 1.071 249 L CA 1.539 56.340 54.840 -0.064 0.000 0.749 249 L CB -0.674 41.364 42.059 -0.035 0.000 0.890 249 L HN 0.272 nan 8.230 nan 0.000 0.431 250 A N -0.258 122.533 122.820 -0.049 0.000 1.917 250 A HA -0.301 4.021 4.320 0.003 0.000 0.219 250 A C 2.233 179.794 177.584 -0.039 0.000 1.182 250 A CA 2.182 54.199 52.037 -0.033 0.000 0.633 250 A CB -0.639 18.346 19.000 -0.025 0.000 0.819 250 A HN 0.589 nan 8.150 nan 0.000 0.448 251 E N -0.537 119.625 120.200 -0.063 0.000 2.285 251 E HA -0.021 4.331 4.350 0.003 0.000 0.194 251 E C 1.516 178.089 176.600 -0.046 0.000 0.997 251 E CA 0.498 56.863 56.400 -0.059 0.000 0.845 251 E CB -0.120 29.525 29.700 -0.092 0.000 0.782 251 E HN 0.613 nan 8.360 nan 0.000 0.491 252 L N -0.855 120.340 121.223 -0.046 0.000 2.585 252 L HA 0.275 4.617 4.340 0.003 0.000 0.226 252 L C 1.453 178.311 176.870 -0.020 0.000 1.113 252 L CA 0.599 55.423 54.840 -0.027 0.000 0.876 252 L CB 0.607 42.656 42.059 -0.017 0.000 1.072 252 L HN 0.483 nan 8.230 nan 0.000 0.468 253 G N -0.637 108.151 108.800 -0.019 0.000 3.180 253 G HA2 -0.189 3.773 3.960 0.003 0.000 0.197 253 G HA3 -0.189 3.773 3.960 0.003 0.000 0.197 253 G C 0.514 175.411 174.900 -0.006 0.000 1.149 253 G CA -0.084 45.009 45.100 -0.011 0.000 0.847 253 G HN 0.348 nan 8.290 nan 0.000 0.469 254 A N 0.850 123.665 122.820 -0.008 0.000 2.261 254 A HA 0.652 4.974 4.320 0.003 0.000 0.275 254 A C 0.567 178.155 177.584 0.007 0.000 1.246 254 A CA 1.509 53.548 52.037 0.003 0.000 0.810 254 A CB 0.236 19.236 19.000 -0.000 0.000 1.168 254 A HN 1.521 nan 8.150 nan 0.000 0.506 255 K N -1.469 118.944 120.400 0.022 0.000 2.572 255 K HA 0.576 4.897 4.320 0.003 0.000 0.263 255 K C -1.199 175.430 176.600 0.048 0.000 0.932 255 K CA -0.017 56.285 56.287 0.025 0.000 0.838 255 K CB 1.218 33.731 32.500 0.021 0.000 1.366 255 K HN 1.178 nan 8.250 nan 0.000 0.425 256 A N 1.900 124.751 122.820 0.051 0.000 2.327 256 A HA 0.524 4.846 4.320 0.003 0.000 0.283 256 A C 0.737 178.375 177.584 0.090 0.000 1.127 256 A CA -0.030 52.055 52.037 0.080 0.000 0.810 256 A CB 0.635 19.679 19.000 0.074 0.000 1.066 256 A HN 1.144 nan 8.150 nan 0.000 0.492 257 V N -0.685 119.314 119.914 0.143 0.000 3.451 257 V HA 0.335 4.457 4.120 0.003 0.000 0.288 257 V C 0.344 176.599 176.094 0.268 0.000 1.502 257 V CA 0.935 63.330 62.300 0.158 0.000 1.026 257 V CB -0.557 31.398 31.823 0.220 0.000 0.840 257 V HN 1.132 nan 8.190 nan 0.000 0.437 258 T N -0.200 114.504 114.554 0.251 0.000 2.909 258 T HA 0.829 5.181 4.350 0.003 0.000 0.299 258 T C -1.118 173.699 174.700 0.195 0.000 1.073 258 T CA -0.591 61.682 62.100 0.288 0.000 0.999 258 T CB 2.426 71.476 68.868 0.303 0.000 1.098 258 T HN 0.282 nan 8.240 nan 0.000 0.477 259 L N 1.882 123.227 121.223 0.204 0.000 2.445 259 L HA 0.793 5.135 4.340 0.003 0.000 0.262 259 L C -0.176 176.844 176.870 0.251 0.000 0.974 259 L CA -0.984 53.957 54.840 0.169 0.000 0.822 259 L CB 2.602 44.680 42.059 0.033 0.000 1.339 259 L HN 1.036 nan 8.230 nan 0.000 0.409 260 S N 0.214 116.066 115.700 0.254 0.000 2.634 260 S HA 1.000 5.472 4.470 0.003 0.000 0.296 260 S C -0.455 174.342 174.600 0.329 0.000 1.104 260 S CA -0.184 58.180 58.200 0.273 0.000 0.920 260 S CB 2.523 65.783 63.200 0.100 0.000 1.111 260 S HN 0.891 nan 8.310 nan 0.000 0.493 261 G N -0.324 108.663 108.800 0.311 0.000 2.911 261 G HA2 0.648 4.610 3.960 0.003 0.000 0.299 261 G HA3 0.648 4.610 3.960 0.003 0.000 0.299 261 G C -2.805 172.227 174.900 0.220 0.000 1.283 261 G CA -1.185 44.109 45.100 0.323 0.000 0.805 261 G HN 0.508 nan 8.290 nan 0.000 0.548 262 P HA 0.147 nan 4.420 nan 0.000 0.240 262 P C 0.429 177.824 177.300 0.159 0.000 1.190 262 P CA 0.747 63.932 63.100 0.141 0.000 0.781 262 P CB 0.354 32.120 31.700 0.108 0.000 0.931 263 D N -1.425 119.101 120.400 0.210 0.000 2.363 263 D HA 0.262 4.903 4.640 0.003 0.000 0.214 263 D C 1.071 177.628 176.300 0.428 0.000 1.093 263 D CA 0.053 54.217 54.000 0.272 0.000 0.837 263 D CB 0.211 41.143 40.800 0.219 0.000 0.948 263 D HN 0.142 nan 8.370 nan 0.000 0.507 264 G N 0.187 109.202 108.800 0.358 0.000 2.255 264 G HA2 0.186 4.148 3.960 0.003 0.000 0.216 264 G HA3 0.186 4.148 3.960 0.003 0.000 0.216 264 G C -1.518 173.650 174.900 0.446 0.000 1.307 264 G CA -0.395 44.905 45.100 0.332 0.000 1.162 264 G HN 0.446 nan 8.290 nan 0.000 0.494 265 Y N -0.971 119.462 120.300 0.222 0.000 2.638 265 Y HA 0.805 5.357 4.550 0.003 0.000 0.335 265 Y C -0.739 175.393 175.900 0.387 0.000 1.155 265 Y CA -1.409 56.835 58.100 0.240 0.000 1.046 265 Y CB 0.611 39.089 38.460 0.030 0.000 1.303 265 Y HN 1.443 nan 8.280 nan 0.000 0.460 266 I N -0.020 120.602 120.570 0.086 0.000 2.740 266 I HA 0.659 4.831 4.170 0.003 0.000 0.303 266 I C -1.733 174.552 176.117 0.279 0.000 1.044 266 I CA -1.316 60.058 61.300 0.123 0.000 1.064 266 I CB 2.080 40.258 38.000 0.298 0.000 1.249 266 I HN 0.663 nan 8.210 nan 0.000 0.433 267 Y N 3.535 123.959 120.300 0.207 0.000 2.328 267 Y HA 0.577 5.129 4.550 0.003 0.000 0.337 267 Y C -1.255 174.779 175.900 0.223 0.000 0.966 267 Y CA -1.142 57.106 58.100 0.247 0.000 1.136 267 Y CB 1.064 39.687 38.460 0.273 0.000 1.170 267 Y HN 0.759 nan 8.280 nan 0.000 0.470 268 D N 8.487 128.781 120.400 -0.177 0.000 2.473 268 D HA 0.328 4.970 4.640 0.003 0.000 0.253 268 D C -2.567 173.491 176.300 -0.403 0.000 1.233 268 D CA -1.978 51.890 54.000 -0.219 0.000 0.908 268 D CB 2.708 43.555 40.800 0.078 0.000 1.170 268 D HN 0.287 nan 8.370 nan 0.000 0.558 269 P HA 0.080 nan 4.420 nan 0.000 0.226 269 P C 0.942 178.168 177.300 -0.124 0.000 1.161 269 P CA 0.452 63.344 63.100 -0.345 0.000 0.804 269 P CB 0.622 32.142 31.700 -0.300 0.000 0.829 270 E N -0.200 119.937 120.200 -0.106 0.000 2.204 270 E HA 0.069 4.421 4.350 0.003 0.000 0.195 270 E C 0.809 177.383 176.600 -0.044 0.000 0.990 270 E CA 0.804 57.168 56.400 -0.059 0.000 0.821 270 E CB -0.364 29.297 29.700 -0.064 0.000 0.750 270 E HN 0.167 nan 8.360 nan 0.000 0.477 271 G N 0.938 109.711 108.800 -0.045 0.000 2.675 271 G HA2 -0.195 3.767 3.960 0.003 0.000 0.686 271 G HA3 -0.195 3.767 3.960 0.003 0.000 0.686 271 G C -0.449 174.448 174.900 -0.006 0.000 1.215 271 G CA -0.713 44.381 45.100 -0.011 0.000 0.777 271 G HN 0.115 nan 8.290 nan 0.000 0.638 272 I N 2.050 122.635 120.570 0.026 0.000 2.293 272 I HA 0.262 4.434 4.170 0.003 0.000 0.280 272 I C 1.623 177.753 176.117 0.022 0.000 1.075 272 I CA 0.575 61.901 61.300 0.042 0.000 1.702 272 I CB 0.174 38.213 38.000 0.066 0.000 1.477 272 I HN 0.660 nan 8.210 nan 0.000 0.733 273 T N -2.530 112.020 114.554 -0.007 0.000 3.228 273 T HA 0.167 4.519 4.350 0.003 0.000 0.278 273 T C 0.508 175.202 174.700 -0.010 0.000 1.014 273 T CA -0.393 61.703 62.100 -0.006 0.000 0.904 273 T CB -0.291 68.572 68.868 -0.009 0.000 1.110 273 T HN 0.377 nan 8.240 nan 0.000 0.541 274 T N -1.223 113.319 114.554 -0.020 0.000 2.807 274 T HA 0.437 4.789 4.350 0.003 0.000 0.279 274 T C 0.943 175.662 174.700 0.032 0.000 0.993 274 T CA -0.754 61.337 62.100 -0.015 0.000 0.970 274 T CB 2.003 70.833 68.868 -0.063 0.000 0.950 274 T HN 0.021 nan 8.240 nan 0.000 0.441 275 E N 1.958 122.190 120.200 0.053 0.000 2.277 275 E HA -0.347 4.005 4.350 0.003 0.000 0.216 275 E C 1.631 178.310 176.600 0.131 0.000 1.068 275 E CA 2.615 59.071 56.400 0.094 0.000 0.866 275 E CB 0.046 29.793 29.700 0.078 0.000 0.749 275 E HN 0.985 nan 8.360 nan 0.000 0.465 276 E N 0.715 120.981 120.200 0.110 0.000 2.086 276 E HA -0.041 4.311 4.350 0.003 0.000 0.190 276 E C 1.902 178.659 176.600 0.262 0.000 0.975 276 E CA 0.625 57.133 56.400 0.181 0.000 0.813 276 E CB -0.236 29.567 29.700 0.171 0.000 0.768 276 E HN 0.058 nan 8.360 nan 0.000 0.457 277 K N 0.711 121.113 120.400 0.003 0.000 2.020 277 K HA -0.146 4.176 4.320 0.003 0.000 0.212 277 K C 2.103 178.922 176.600 0.365 0.000 1.050 277 K CA 1.844 58.063 56.287 -0.114 0.000 0.929 277 K CB -0.337 32.005 32.500 -0.264 0.000 0.714 277 K HN 0.077 nan 8.250 nan 0.000 0.443 278 I N 1.580 122.315 120.570 0.275 0.000 2.179 278 I HA -0.296 3.876 4.170 0.003 0.000 0.242 278 I C 1.719 178.092 176.117 0.426 0.000 1.088 278 I CA 1.157 62.674 61.300 0.362 0.000 1.357 278 I CB -0.307 37.882 38.000 0.315 0.000 1.051 278 I HN 0.177 nan 8.210 nan 0.000 0.409 279 N N -0.335 118.584 118.700 0.366 0.000 2.430 279 N HA -0.246 4.496 4.740 0.003 0.000 0.186 279 N C 1.695 177.398 175.510 0.321 0.000 1.032 279 N CA 1.022 54.249 53.050 0.296 0.000 0.893 279 N CB -0.386 38.246 38.487 0.241 0.000 0.957 279 N HN 0.381 nan 8.380 nan 0.000 0.442 280 Y N 1.107 121.576 120.300 0.282 0.000 2.314 280 Y HA 0.071 4.623 4.550 0.004 0.000 0.293 280 Y C 2.146 178.174 175.900 0.214 0.000 1.129 280 Y CA 0.788 59.046 58.100 0.263 0.000 1.201 280 Y CB -0.242 38.471 38.460 0.421 0.000 0.999 280 Y HN 0.007 nan 8.280 nan 0.000 0.541 281 M N -0.917 118.820 119.600 0.229 0.000 2.149 281 M HA -0.285 4.197 4.480 0.003 0.000 0.261 281 M C 2.024 178.322 176.300 -0.004 0.000 1.064 281 M CA 1.644 57.023 55.300 0.131 0.000 1.102 281 M CB -0.490 32.270 32.600 0.267 0.000 1.369 281 M HN 0.255 nan 8.290 nan 0.000 0.408 282 L N -0.865 120.297 121.223 -0.101 0.000 2.056 282 L HA -0.181 4.161 4.340 0.003 0.000 0.207 282 L C 2.547 179.341 176.870 -0.126 0.000 1.078 282 L CA 1.139 55.853 54.840 -0.210 0.000 0.749 282 L CB -0.855 41.063 42.059 -0.235 0.000 0.901 282 L HN 0.341 nan 8.230 nan 0.000 0.433 283 E N 0.375 120.516 120.200 -0.099 0.000 2.077 283 E HA -0.212 4.140 4.350 0.003 0.000 0.193 283 E C 2.276 178.740 176.600 -0.226 0.000 0.989 283 E CA 1.423 57.752 56.400 -0.118 0.000 0.800 283 E CB -0.019 29.687 29.700 0.011 0.000 0.746 283 E HN 0.469 nan 8.360 nan 0.000 0.452 284 M N -0.414 118.950 119.600 -0.393 0.000 2.175 284 M HA -0.146 4.336 4.480 0.003 0.000 0.264 284 M C 2.432 178.769 176.300 0.063 0.000 1.063 284 M CA 1.278 56.397 55.300 -0.302 0.000 1.119 284 M CB -0.139 32.129 32.600 -0.554 0.000 1.377 284 M HN -0.105 nan 8.290 nan 0.000 0.415 285 R N 0.522 121.101 120.500 0.131 0.000 2.090 285 R HA 0.003 4.345 4.340 0.003 0.000 0.228 285 R C 1.877 178.173 176.300 -0.008 0.000 1.110 285 R CA 1.481 57.637 56.100 0.093 0.000 0.973 285 R CB -0.199 30.085 30.300 -0.027 0.000 0.869 285 R HN 0.329 nan 8.270 nan 0.000 0.440 286 A N -0.394 122.399 122.820 -0.045 0.000 2.238 286 A HA -0.001 4.321 4.320 0.003 0.000 0.208 286 A C 1.721 179.285 177.584 -0.033 0.000 1.177 286 A CA 0.914 52.921 52.037 -0.050 0.000 0.804 286 A CB -0.252 18.710 19.000 -0.063 0.000 0.823 286 A HN 0.446 nan 8.150 nan 0.000 0.482 287 S N -1.410 114.272 115.700 -0.029 0.000 2.575 287 S HA 0.327 4.799 4.470 0.003 0.000 0.215 287 S C 1.568 176.162 174.600 -0.011 0.000 0.966 287 S CA 1.080 59.265 58.200 -0.025 0.000 0.911 287 S CB -0.518 62.654 63.200 -0.047 0.000 0.780 287 S HN 1.670 nan 8.310 nan 0.000 0.514 288 G N 2.040 110.840 108.800 -0.000 0.000 2.219 288 G HA2 -0.392 3.570 3.960 0.003 0.000 0.271 288 G HA3 -0.392 3.570 3.960 0.003 0.000 0.271 288 G C 1.043 175.951 174.900 0.014 0.000 0.991 288 G CA 0.953 46.054 45.100 0.002 0.000 0.685 288 G HN 0.605 nan 8.290 nan 0.000 0.531 289 R N -0.124 120.387 120.500 0.017 0.000 2.189 289 R HA 0.064 4.406 4.340 0.003 0.000 0.218 289 R C 1.220 177.546 176.300 0.044 0.000 1.074 289 R CA 0.533 56.639 56.100 0.010 0.000 0.991 289 R CB -0.307 29.980 30.300 -0.022 0.000 0.883 289 R HN 0.621 nan 8.270 nan 0.000 0.457 290 N N 1.066 119.837 118.700 0.119 0.000 2.669 290 N HA -0.197 4.545 4.740 0.003 0.000 0.266 290 N C -1.354 174.256 175.510 0.166 0.000 1.024 290 N CA 0.696 53.874 53.050 0.214 0.000 0.766 290 N CB -0.379 38.173 38.487 0.109 0.000 0.898 290 N HN 0.193 nan 8.380 nan 0.000 0.548 291 K N 0.402 120.853 120.400 0.085 0.000 2.615 291 K HA 0.197 4.518 4.320 0.003 0.000 0.249 291 K C 0.358 176.805 176.600 -0.255 0.000 0.977 291 K CA -0.555 55.701 56.287 -0.053 0.000 0.833 291 K CB 2.093 34.529 32.500 -0.105 0.000 1.208 291 K HN -0.049 nan 8.250 nan 0.000 0.443 292 V N 3.714 123.508 119.914 -0.201 0.000 2.407 292 V HA -0.272 3.850 4.120 0.003 0.000 0.248 292 V C 2.307 178.232 176.094 -0.282 0.000 1.055 292 V CA 2.303 64.416 62.300 -0.312 0.000 1.049 292 V CB -0.214 31.628 31.823 0.032 0.000 0.662 292 V HN 0.826 nan 8.190 nan 0.000 0.455 293 Q N -1.106 118.386 119.800 -0.514 0.000 2.248 293 Q HA -0.297 4.045 4.340 0.003 0.000 0.208 293 Q C 1.559 177.392 176.000 -0.278 0.000 0.984 293 Q CA 2.149 57.572 55.803 -0.633 0.000 0.875 293 Q CB -0.640 27.286 28.738 -1.353 0.000 0.910 293 Q HN 0.528 nan 8.270 nan 0.000 0.433 294 D N 0.214 120.481 120.400 -0.221 0.000 2.203 294 D HA -0.196 4.446 4.640 0.003 0.000 0.199 294 D C 1.441 177.796 176.300 0.092 0.000 0.997 294 D CA 1.239 55.189 54.000 -0.084 0.000 0.863 294 D CB -0.313 40.420 40.800 -0.111 0.000 0.928 294 D HN 0.478 nan 8.370 nan 0.000 0.458 295 Y N 0.985 121.267 120.300 -0.031 0.000 2.184 295 Y HA -0.052 4.500 4.550 0.003 0.000 0.290 295 Y C 2.271 178.207 175.900 0.061 0.000 1.129 295 Y CA 1.503 59.691 58.100 0.148 0.000 1.144 295 Y CB -0.325 38.185 38.460 0.083 0.000 0.995 295 Y HN -0.049 nan 8.280 nan 0.000 0.513 296 A N 0.252 123.132 122.820 0.100 0.000 1.978 296 A HA -0.206 4.115 4.320 0.003 0.000 0.220 296 A C 1.829 179.361 177.584 -0.086 0.000 1.170 296 A CA 2.062 54.115 52.037 0.027 0.000 0.636 296 A CB -0.737 18.286 19.000 0.039 0.000 0.810 296 A HN 0.597 nan 8.150 nan 0.000 0.448 297 D N -0.082 120.242 120.400 -0.125 0.000 2.123 297 D HA -0.129 4.513 4.640 0.003 0.000 0.200 297 D C 1.896 178.049 176.300 -0.244 0.000 0.976 297 D CA 1.630 55.538 54.000 -0.153 0.000 0.831 297 D CB -0.303 40.414 40.800 -0.137 0.000 0.974 297 D HN 0.451 nan 8.370 nan 0.000 0.469 298 K N 1.118 121.300 120.400 -0.363 0.000 1.965 298 K HA -0.117 4.205 4.320 0.003 0.000 0.214 298 K C 1.191 177.328 176.600 -0.772 0.000 1.046 298 K CA 1.217 57.063 56.287 -0.734 0.000 0.944 298 K CB -0.897 30.859 32.500 -1.240 0.000 0.726 298 K HN 0.081 nan 8.250 nan 0.000 0.441 299 F N 1.042 120.718 119.950 -0.457 0.000 2.663 299 F HA 0.351 4.880 4.527 0.003 0.000 0.299 299 F C 0.914 176.575 175.800 -0.232 0.000 1.143 299 F CA -0.096 57.683 58.000 -0.368 0.000 1.387 299 F CB -0.246 38.464 39.000 -0.483 0.000 1.019 299 F HN 0.376 nan 8.300 nan 0.000 0.523 300 G N 1.656 110.404 108.800 -0.086 0.000 2.395 300 G HA2 -0.127 3.835 3.960 0.003 0.000 0.292 300 G HA3 -0.127 3.835 3.960 0.003 0.000 0.292 300 G C 0.022 174.916 174.900 -0.010 0.000 0.953 300 G CA 0.466 45.536 45.100 -0.050 0.000 1.207 300 G HN 0.483 nan 8.290 nan 0.000 0.503 301 V N -3.071 116.847 119.914 0.006 0.000 3.229 301 V HA 0.807 4.928 4.120 0.003 0.000 0.310 301 V C 0.262 176.377 176.094 0.035 0.000 1.206 301 V CA -1.389 60.938 62.300 0.044 0.000 1.051 301 V CB 1.462 33.345 31.823 0.100 0.000 1.183 301 V HN 0.373 nan 8.190 nan 0.000 0.466 302 Q N 1.157 120.984 119.800 0.045 0.000 2.279 302 Q HA 0.539 4.881 4.340 0.003 0.000 0.256 302 Q C -1.275 174.602 176.000 -0.205 0.000 0.937 302 Q CA -0.124 55.609 55.803 -0.116 0.000 0.933 302 Q CB 1.700 30.401 28.738 -0.063 0.000 1.189 302 Q HN 0.710 nan 8.270 nan 0.000 0.417 303 F N 2.490 122.108 119.950 -0.553 0.000 2.495 303 F HA 0.540 5.069 4.527 0.003 0.000 0.327 303 F C -1.688 173.628 175.800 -0.807 0.000 1.103 303 F CA -1.383 56.333 58.000 -0.474 0.000 0.949 303 F CB 0.878 39.753 39.000 -0.209 0.000 1.142 303 F HN 0.347 nan 8.300 nan 0.000 0.457 304 F N 6.724 125.997 119.950 -1.129 0.000 2.293 304 F HA 0.385 4.914 4.527 0.003 0.000 0.370 304 F C -2.176 172.994 175.800 -1.050 0.000 1.090 304 F CA -3.002 54.434 58.000 -0.940 0.000 1.133 304 F CB 0.449 39.133 39.000 -0.527 0.000 1.360 304 F HN 0.280 nan 8.300 nan 0.000 0.489 305 P HA 0.039 nan 4.420 nan 0.000 0.257 305 P C 0.727 177.969 177.300 -0.097 0.000 1.189 305 P CA 0.770 63.568 63.100 -0.503 0.000 0.780 305 P CB 0.602 32.184 31.700 -0.197 0.000 0.772 306 G N 2.656 111.482 108.800 0.043 0.000 2.272 306 G HA2 -0.219 3.743 3.960 0.003 0.000 0.280 306 G HA3 -0.219 3.743 3.960 0.003 0.000 0.280 306 G C -0.368 174.570 174.900 0.064 0.000 1.067 306 G CA -0.180 44.965 45.100 0.076 0.000 0.902 306 G HN 0.613 nan 8.290 nan 0.000 0.500 307 E N -0.988 119.273 120.200 0.102 0.000 2.369 307 E HA 0.616 4.968 4.350 0.003 0.000 0.270 307 E C -0.404 176.212 176.600 0.026 0.000 0.909 307 E CA -1.097 55.362 56.400 0.098 0.000 0.775 307 E CB 1.893 31.711 29.700 0.195 0.000 1.270 307 E HN 0.133 nan 8.360 nan 0.000 0.445 308 K N 2.013 122.289 120.400 -0.207 0.000 2.185 308 K HA 0.238 4.559 4.320 0.003 0.000 0.269 308 K C -1.847 174.080 176.600 -1.121 0.000 0.987 308 K CA -2.195 53.762 56.287 -0.549 0.000 0.865 308 K CB 1.226 33.514 32.500 -0.353 0.000 1.090 308 K HN 0.211 nan 8.250 nan 0.000 0.450 309 P HA -0.142 nan 4.420 nan 0.000 0.236 309 P C -0.280 176.375 177.300 -1.075 0.000 1.172 309 P CA 0.762 62.661 63.100 -2.001 0.000 0.759 309 P CB -0.044 30.715 31.700 -1.568 0.000 0.843 310 W N -0.423 120.687 121.300 -0.317 0.000 3.204 310 W HA 0.240 4.902 4.660 0.003 0.000 0.249 310 W C 1.922 178.352 176.519 -0.148 0.000 1.322 310 W CA -0.082 57.164 57.345 -0.165 0.000 1.593 310 W CB -0.532 28.871 29.460 -0.095 0.000 1.122 310 W HN 0.019 nan 8.180 nan 0.000 0.710 311 G N -0.248 108.501 108.800 -0.086 0.000 2.986 311 G HA2 -0.041 3.921 3.960 0.003 0.000 0.213 311 G HA3 -0.041 3.921 3.960 0.003 0.000 0.213 311 G C 0.468 175.306 174.900 -0.104 0.000 1.156 311 G CA -0.219 44.832 45.100 -0.081 0.000 0.763 311 G HN 0.051 nan 8.290 nan 0.000 0.547 312 Q N 0.923 120.646 119.800 -0.129 0.000 2.373 312 Q HA 0.381 4.723 4.340 0.003 0.000 0.255 312 Q C 0.043 176.021 176.000 -0.036 0.000 0.980 312 Q CA -0.245 55.472 55.803 -0.142 0.000 0.882 312 Q CB 0.775 29.429 28.738 -0.139 0.000 1.249 312 Q HN 0.105 nan 8.270 nan 0.000 0.438 313 K N 2.424 122.793 120.400 -0.051 0.000 2.312 313 K HA 0.483 4.805 4.320 0.003 0.000 0.287 313 K C -1.324 175.320 176.600 0.074 0.000 1.062 313 K CA -0.330 55.967 56.287 0.017 0.000 0.934 313 K CB 0.243 32.748 32.500 0.009 0.000 1.027 313 K HN 0.481 nan 8.250 nan 0.000 0.478 314 V N 0.336 120.312 119.914 0.102 0.000 3.178 314 V HA 0.291 4.413 4.120 0.003 0.000 0.302 314 V C -0.065 176.112 176.094 0.139 0.000 1.262 314 V CA -0.908 61.475 62.300 0.139 0.000 1.030 314 V CB 2.011 33.941 31.823 0.177 0.000 1.074 314 V HN 0.699 nan 8.190 nan 0.000 0.438 315 D N 1.047 121.537 120.400 0.150 0.000 2.123 315 D HA 0.172 4.814 4.640 0.003 0.000 0.200 315 D C 0.567 177.010 176.300 0.238 0.000 0.976 315 D CA 1.880 55.988 54.000 0.181 0.000 0.831 315 D CB 0.446 41.346 40.800 0.167 0.000 0.974 315 D HN 0.591 nan 8.370 nan 0.000 0.469 316 I N 1.258 121.945 120.570 0.196 0.000 2.647 316 I HA 0.269 4.441 4.170 0.003 0.000 0.295 316 I C -0.456 175.761 176.117 0.167 0.000 1.078 316 I CA -0.808 60.609 61.300 0.194 0.000 1.048 316 I CB 2.922 40.992 38.000 0.116 0.000 1.239 316 I HN -0.280 nan 8.210 nan 0.000 0.421 317 I N 5.992 126.651 120.570 0.148 0.000 2.336 317 I HA 0.412 4.584 4.170 0.003 0.000 0.292 317 I C -0.314 175.763 176.117 -0.066 0.000 0.991 317 I CA -0.312 61.042 61.300 0.090 0.000 1.227 317 I CB 1.538 39.632 38.000 0.158 0.000 1.366 317 I HN 0.549 nan 8.210 nan 0.000 0.466 318 M N 8.025 127.611 119.600 -0.022 0.000 1.949 318 M HA 0.284 4.766 4.480 0.003 0.000 0.234 318 M C -2.673 173.625 176.300 -0.004 0.000 0.855 318 M CA -1.347 53.909 55.300 -0.073 0.000 0.800 318 M CB 1.884 34.480 32.600 -0.007 0.000 1.697 318 M HN 0.110 nan 8.290 nan 0.000 0.357 319 P HA 0.134 nan 4.420 nan 0.000 0.274 319 P C -0.302 177.021 177.300 0.038 0.000 1.291 319 P CA -0.088 63.030 63.100 0.031 0.000 0.815 319 P CB 0.239 31.869 31.700 -0.117 0.000 0.897 320 C N 3.347 122.709 119.300 0.103 0.000 2.638 320 C HA 0.559 5.021 4.460 0.003 0.000 0.282 320 C C 1.584 176.604 174.990 0.050 0.000 1.473 320 C CA 0.192 59.241 59.018 0.052 0.000 1.781 320 C CB -1.171 26.598 27.740 0.048 0.000 2.780 320 C HN 0.532 nan 8.230 nan 0.000 0.531 321 A N 1.351 124.219 122.820 0.079 0.000 2.213 321 A HA 0.657 4.979 4.320 0.003 0.000 0.220 321 A C 0.901 178.511 177.584 0.043 0.000 2.232 321 A CA 1.029 53.097 52.037 0.052 0.000 1.017 321 A CB -0.341 18.713 19.000 0.091 0.000 1.372 321 A HN 0.483 nan 8.150 nan 0.000 0.614 322 T N -2.437 112.162 114.554 0.075 0.000 2.864 322 T HA 0.610 4.962 4.350 0.003 0.000 0.289 322 T C -0.909 173.834 174.700 0.073 0.000 1.082 322 T CA -0.747 61.393 62.100 0.067 0.000 1.009 322 T CB 1.104 70.009 68.868 0.062 0.000 1.234 322 T HN 0.258 nan 8.240 nan 0.000 0.526 323 Q N 0.645 120.483 119.800 0.063 0.000 2.354 323 Q HA 0.422 4.764 4.340 0.003 0.000 0.244 323 Q C 0.237 176.246 176.000 0.015 0.000 0.969 323 Q CA 0.124 55.945 55.803 0.030 0.000 0.885 323 Q CB -0.008 28.734 28.738 0.007 0.000 1.241 323 Q HN 0.834 nan 8.270 nan 0.000 0.461 324 N N 0.551 119.244 118.700 -0.012 0.000 2.678 324 N HA -0.266 4.476 4.740 0.003 0.000 0.249 324 N C -0.010 175.526 175.510 0.042 0.000 1.119 324 N CA 0.597 53.642 53.050 -0.009 0.000 0.718 324 N CB -0.405 38.061 38.487 -0.034 0.000 1.060 324 N HN 0.647 nan 8.380 nan 0.000 0.552 325 D N 0.286 120.736 120.400 0.083 0.000 2.263 325 D HA -0.059 4.583 4.640 0.003 0.000 0.208 325 D C -0.129 176.297 176.300 0.211 0.000 0.971 325 D CA 1.009 55.115 54.000 0.177 0.000 0.867 325 D CB 0.323 41.265 40.800 0.237 0.000 0.929 325 D HN 0.164 nan 8.370 nan 0.000 0.492 326 V N 3.011 122.970 119.914 0.075 0.000 2.349 326 V HA 0.175 4.297 4.120 0.003 0.000 0.284 326 V C -0.034 176.038 176.094 -0.036 0.000 1.014 326 V CA -0.822 61.470 62.300 -0.014 0.000 0.826 326 V CB 1.554 33.249 31.823 -0.213 0.000 1.009 326 V HN 0.107 nan 8.190 nan 0.000 0.431 327 D N 3.925 124.316 120.400 -0.015 0.000 2.446 327 D HA 0.205 4.847 4.640 0.003 0.000 0.288 327 D C 1.364 177.615 176.300 -0.082 0.000 1.195 327 D CA -0.399 53.574 54.000 -0.045 0.000 1.095 327 D CB 0.638 41.419 40.800 -0.031 0.000 1.153 327 D HN 0.243 nan 8.370 nan 0.000 0.568 328 L N -0.784 120.373 121.223 -0.110 0.000 2.049 328 L HA -0.054 4.288 4.340 0.003 0.000 0.203 328 L C 2.528 179.280 176.870 -0.196 0.000 1.074 328 L CA 1.144 55.866 54.840 -0.197 0.000 0.749 328 L CB -0.340 41.578 42.059 -0.235 0.000 0.907 328 L HN 0.487 nan 8.230 nan 0.000 0.439 329 E N -0.264 119.858 120.200 -0.129 0.000 2.065 329 E HA -0.369 3.983 4.350 0.003 0.000 0.201 329 E C 2.076 178.647 176.600 -0.048 0.000 1.016 329 E CA 2.046 58.390 56.400 -0.093 0.000 0.818 329 E CB -0.002 29.666 29.700 -0.053 0.000 0.749 329 E HN 0.363 nan 8.360 nan 0.000 0.453 330 Q N 0.048 119.847 119.800 -0.003 0.000 2.135 330 Q HA -0.135 4.207 4.340 0.003 0.000 0.204 330 Q C 1.811 177.820 176.000 0.015 0.000 0.981 330 Q CA 1.935 57.778 55.803 0.067 0.000 0.856 330 Q CB -0.376 28.466 28.738 0.173 0.000 0.902 330 Q HN 0.371 nan 8.270 nan 0.000 0.425 331 A N -0.357 122.437 122.820 -0.044 0.000 2.067 331 A HA -0.156 4.166 4.320 0.003 0.000 0.219 331 A C 1.869 179.553 177.584 0.166 0.000 1.158 331 A CA 1.450 53.492 52.037 0.008 0.000 0.661 331 A CB -0.265 18.792 19.000 0.096 0.000 0.801 331 A HN 0.280 nan 8.150 nan 0.000 0.452 332 K N -0.026 120.402 120.400 0.047 0.000 2.167 332 K HA -0.008 4.314 4.320 0.003 0.000 0.203 332 K C 1.726 178.369 176.600 0.071 0.000 1.052 332 K CA 1.093 57.427 56.287 0.079 0.000 0.956 332 K CB 0.016 32.469 32.500 -0.079 0.000 0.735 332 K HN 0.402 nan 8.250 nan 0.000 0.451 333 K N 0.232 120.658 120.400 0.042 0.000 2.366 333 K HA 0.006 4.328 4.320 0.003 0.000 0.198 333 K C 1.740 178.367 176.600 0.045 0.000 1.044 333 K CA 0.814 57.122 56.287 0.036 0.000 0.973 333 K CB 0.150 32.671 32.500 0.035 0.000 0.767 333 K HN 0.183 nan 8.250 nan 0.000 0.475 334 I N 0.789 121.387 120.570 0.048 0.000 2.364 334 I HA -0.181 3.991 4.170 0.003 0.000 0.241 334 I C 2.341 178.459 176.117 0.002 0.000 1.082 334 I CA 0.571 61.884 61.300 0.021 0.000 1.401 334 I CB -0.516 37.456 38.000 -0.046 0.000 1.126 334 I HN -0.137 nan 8.210 nan 0.000 0.429 335 V N 0.179 120.094 119.914 0.002 0.000 2.594 335 V HA -0.132 3.990 4.120 0.003 0.000 0.253 335 V C 2.351 178.441 176.094 -0.007 0.000 1.069 335 V CA 1.607 63.882 62.300 -0.042 0.000 1.082 335 V CB -1.558 30.212 31.823 -0.087 0.000 0.680 335 V HN 0.379 nan 8.190 nan 0.000 0.469 336 A N 0.093 122.931 122.820 0.029 0.000 2.252 336 A HA 0.106 4.428 4.320 0.003 0.000 0.207 336 A C 1.687 179.277 177.584 0.011 0.000 1.194 336 A CA 1.054 53.105 52.037 0.022 0.000 0.809 336 A CB -0.920 18.098 19.000 0.030 0.000 0.814 336 A HN 0.729 nan 8.150 nan 0.000 0.482 337 N N -0.119 118.587 118.700 0.010 0.000 2.170 337 N HA 0.020 4.762 4.740 0.003 0.000 0.222 337 N C -0.682 174.833 175.510 0.008 0.000 1.218 337 N CA -0.306 52.751 53.050 0.012 0.000 0.889 337 N CB 0.294 38.794 38.487 0.022 0.000 1.083 337 N HN 0.233 nan 8.380 nan 0.000 0.520 338 N N 1.335 120.030 118.700 -0.007 0.000 2.705 338 N HA -0.132 4.610 4.740 0.003 0.000 0.255 338 N C -0.835 174.665 175.510 -0.017 0.000 1.008 338 N CA 0.522 53.558 53.050 -0.023 0.000 0.742 338 N CB -1.063 37.413 38.487 -0.018 0.000 0.906 338 N HN 0.028 nan 8.380 nan 0.000 0.541 339 V N 0.429 120.338 119.914 -0.008 0.000 2.488 339 V HA 0.102 4.224 4.120 0.003 0.000 0.277 339 V C 1.673 177.742 176.094 -0.042 0.000 1.046 339 V CA -0.187 62.124 62.300 0.019 0.000 0.986 339 V CB 2.116 33.977 31.823 0.063 0.000 0.989 339 V HN 0.219 nan 8.190 nan 0.000 0.475 340 K N 2.893 123.228 120.400 -0.110 0.000 2.361 340 K HA 0.075 4.397 4.320 0.003 0.000 0.196 340 K C -0.595 175.727 176.600 -0.465 0.000 1.039 340 K CA 0.566 56.636 56.287 -0.362 0.000 1.001 340 K CB 0.224 32.365 32.500 -0.598 0.000 0.795 340 K HN 0.707 nan 8.250 nan 0.000 0.495 341 Y N 0.030 120.377 120.300 0.080 0.000 2.363 341 Y HA 0.189 4.741 4.550 0.003 0.000 0.325 341 Y C -1.114 174.854 175.900 0.112 0.000 0.984 341 Y CA -1.234 56.921 58.100 0.092 0.000 1.248 341 Y CB 0.807 39.313 38.460 0.078 0.000 1.116 341 Y HN -0.077 nan 8.280 nan 0.000 0.470 342 Y N 5.110 125.467 120.300 0.094 0.000 2.369 342 Y HA 0.603 5.155 4.550 0.003 0.000 0.337 342 Y C -1.060 174.844 175.900 0.007 0.000 0.961 342 Y CA -1.691 56.407 58.100 -0.005 0.000 1.186 342 Y CB 0.604 39.019 38.460 -0.076 0.000 1.139 342 Y HN 0.422 nan 8.280 nan 0.000 0.494 343 I N 6.546 126.843 120.570 -0.454 0.000 2.437 343 I HA 0.236 4.408 4.170 0.003 0.000 0.279 343 I C -0.315 175.496 176.117 -0.512 0.000 1.028 343 I CA -0.709 60.375 61.300 -0.361 0.000 1.142 343 I CB 1.283 39.202 38.000 -0.135 0.000 1.266 343 I HN 0.615 nan 8.210 nan 0.000 0.461 344 E N 3.829 123.716 120.200 -0.522 0.000 2.376 344 E HA 0.177 4.529 4.350 0.003 0.000 0.266 344 E C 0.308 176.755 176.600 -0.255 0.000 1.009 344 E CA -0.021 56.147 56.400 -0.386 0.000 0.902 344 E CB 2.068 31.607 29.700 -0.268 0.000 0.972 344 E HN 0.426 nan 8.360 nan 0.000 0.439 345 V N 1.918 121.719 119.914 -0.188 0.000 3.250 345 V HA 0.146 4.268 4.120 0.003 0.000 0.240 345 V C 0.447 176.485 176.094 -0.092 0.000 1.275 345 V CA 0.377 62.594 62.300 -0.140 0.000 1.206 345 V CB 0.648 32.405 31.823 -0.111 0.000 0.976 345 V HN 0.669 nan 8.190 nan 0.000 0.467 346 A N 0.690 123.471 122.820 -0.064 0.000 2.302 346 A HA 0.478 4.800 4.320 0.003 0.000 0.285 346 A C -0.038 177.541 177.584 -0.007 0.000 1.105 346 A CA -0.292 51.732 52.037 -0.023 0.000 0.816 346 A CB -0.199 18.804 19.000 0.006 0.000 1.067 346 A HN 0.549 nan 8.150 nan 0.000 0.489 347 N N 1.124 119.850 118.700 0.043 0.000 2.454 347 N HA 0.242 4.984 4.740 0.003 0.000 0.260 347 N C -0.254 175.326 175.510 0.116 0.000 1.218 347 N CA 0.258 53.379 53.050 0.119 0.000 0.904 347 N CB -0.043 38.583 38.487 0.232 0.000 1.065 347 N HN 0.672 nan 8.380 nan 0.000 0.462 348 M N 1.325 120.962 119.600 0.061 0.000 3.374 348 M HA -0.172 4.310 4.480 0.003 0.000 0.163 348 M C -1.987 174.299 176.300 -0.022 0.000 1.401 348 M CA 0.012 55.291 55.300 -0.034 0.000 0.887 348 M CB -0.739 31.750 32.600 -0.186 0.000 1.285 348 M HN 0.505 nan 8.290 nan 0.000 0.595 349 P HA 0.131 nan 4.420 nan 0.000 0.268 349 P C -0.359 176.957 177.300 0.027 0.000 1.329 349 P CA 0.656 63.768 63.100 0.019 0.000 0.899 349 P CB 0.674 32.376 31.700 0.003 0.000 1.378 350 T N -0.751 113.809 114.554 0.010 0.000 2.886 350 T HA 0.368 4.720 4.350 0.003 0.000 0.292 350 T C -0.207 174.469 174.700 -0.039 0.000 1.012 350 T CA -0.540 61.561 62.100 0.002 0.000 0.982 350 T CB 1.398 70.302 68.868 0.060 0.000 1.018 350 T HN -0.047 nan 8.240 nan 0.000 0.451 351 T N 1.194 115.718 114.554 -0.050 0.000 2.926 351 T HA 0.106 4.458 4.350 0.003 0.000 0.307 351 T C 1.276 175.937 174.700 -0.065 0.000 1.059 351 T CA -0.411 61.650 62.100 -0.065 0.000 1.122 351 T CB 0.375 69.206 68.868 -0.062 0.000 0.972 351 T HN 0.376 nan 8.240 nan 0.000 0.545 352 N N 1.006 119.660 118.700 -0.077 0.000 2.272 352 N HA -0.099 4.643 4.740 0.003 0.000 0.185 352 N C 1.680 177.158 175.510 -0.053 0.000 1.014 352 N CA 1.113 54.120 53.050 -0.071 0.000 0.870 352 N CB -0.277 38.157 38.487 -0.087 0.000 0.975 352 N HN 0.846 nan 8.380 nan 0.000 0.433 353 E N 0.233 120.401 120.200 -0.055 0.000 2.028 353 E HA -0.048 4.304 4.350 0.003 0.000 0.190 353 E C 1.872 178.457 176.600 -0.024 0.000 0.984 353 E CA 0.827 57.199 56.400 -0.047 0.000 0.800 353 E CB -0.033 29.625 29.700 -0.069 0.000 0.758 353 E HN 0.293 nan 8.360 nan 0.000 0.448 354 A N 1.326 124.118 122.820 -0.046 0.000 1.870 354 A HA -0.272 4.050 4.320 0.003 0.000 0.219 354 A C 2.194 179.789 177.584 0.019 0.000 1.224 354 A CA 1.800 53.819 52.037 -0.031 0.000 0.650 354 A CB -1.150 17.801 19.000 -0.082 0.000 0.836 354 A HN 0.323 nan 8.150 nan 0.000 0.454 355 L N -0.821 120.385 121.223 -0.029 0.000 1.978 355 L HA -0.272 4.070 4.340 0.003 0.000 0.218 355 L C 2.787 179.651 176.870 -0.009 0.000 1.075 355 L CA 2.420 57.244 54.840 -0.028 0.000 0.767 355 L CB -0.417 41.634 42.059 -0.014 0.000 0.890 355 L HN 0.404 nan 8.230 nan 0.000 0.434 356 R N -1.721 118.781 120.500 0.003 0.000 2.134 356 R HA -0.280 4.062 4.340 0.003 0.000 0.248 356 R C 2.213 178.538 176.300 0.040 0.000 1.143 356 R CA 2.182 58.286 56.100 0.007 0.000 0.957 356 R CB -0.813 29.494 30.300 0.010 0.000 0.867 356 R HN 0.308 nan 8.270 nan 0.000 0.441 357 F N 1.622 121.520 119.950 -0.088 0.000 2.027 357 F HA -0.284 4.245 4.527 0.003 0.000 0.297 357 F C 1.954 177.696 175.800 -0.096 0.000 1.129 357 F CA 1.771 59.718 58.000 -0.089 0.000 1.195 357 F CB -0.762 38.175 39.000 -0.105 0.000 0.960 357 F HN -0.070 nan 8.300 nan 0.000 0.485 358 L N -0.124 120.978 121.223 -0.202 0.000 1.971 358 L HA -0.344 3.998 4.340 0.003 0.000 0.215 358 L C 2.669 179.409 176.870 -0.216 0.000 1.072 358 L CA 2.042 56.691 54.840 -0.317 0.000 0.758 358 L CB -1.064 40.844 42.059 -0.252 0.000 0.889 358 L HN 0.255 nan 8.230 nan 0.000 0.433 359 M N -0.624 118.905 119.600 -0.117 0.000 2.192 359 M HA -0.311 4.171 4.480 0.003 0.000 0.256 359 M C 2.181 178.420 176.300 -0.102 0.000 1.076 359 M CA 1.861 57.111 55.300 -0.083 0.000 1.075 359 M CB -0.974 31.592 32.600 -0.056 0.000 1.368 359 M HN 0.429 nan 8.290 nan 0.000 0.406 360 Q N 0.024 119.743 119.800 -0.136 0.000 2.123 360 Q HA -0.064 4.278 4.340 0.003 0.000 0.199 360 Q C 0.451 176.334 176.000 -0.195 0.000 0.966 360 Q CA 0.574 56.293 55.803 -0.139 0.000 0.845 360 Q CB 0.217 28.884 28.738 -0.119 0.000 0.907 360 Q HN 0.432 nan 8.270 nan 0.000 0.439 361 Q N 1.056 120.674 119.800 -0.304 0.000 2.263 361 Q HA -0.001 4.341 4.340 0.003 0.000 0.270 361 Q C -1.746 174.154 176.000 -0.166 0.000 1.104 361 Q CA -1.084 54.544 55.803 -0.290 0.000 0.909 361 Q CB 0.670 29.170 28.738 -0.397 0.000 1.214 361 Q HN 0.203 nan 8.270 nan 0.000 0.400 362 P HA -0.130 nan 4.420 nan 0.000 0.219 362 P C 0.244 177.508 177.300 -0.060 0.000 1.146 362 P CA 1.329 64.385 63.100 -0.073 0.000 0.808 362 P CB 0.412 32.076 31.700 -0.059 0.000 0.779 363 N N -1.204 117.447 118.700 -0.081 0.000 2.392 363 N HA 0.097 4.839 4.740 0.003 0.000 0.177 363 N C 0.844 176.289 175.510 -0.108 0.000 1.066 363 N CA -0.017 52.984 53.050 -0.082 0.000 0.895 363 N CB -0.192 38.242 38.487 -0.087 0.000 0.988 363 N HN 0.231 nan 8.380 nan 0.000 0.457 364 M N 0.077 119.610 119.600 -0.111 0.000 2.342 364 M HA 0.437 4.919 4.480 0.003 0.000 0.332 364 M C -0.542 175.730 176.300 -0.047 0.000 1.166 364 M CA -0.609 54.620 55.300 -0.120 0.000 1.086 364 M CB 1.433 33.966 32.600 -0.111 0.000 1.541 364 M HN -0.364 nan 8.290 nan 0.000 0.462 365 V N 2.733 122.634 119.914 -0.022 0.000 2.398 365 V HA 0.512 4.634 4.120 0.003 0.000 0.286 365 V C -0.254 175.902 176.094 0.103 0.000 1.026 365 V CA -0.688 61.668 62.300 0.094 0.000 0.868 365 V CB 1.673 33.657 31.823 0.268 0.000 0.982 365 V HN 0.748 nan 8.190 nan 0.000 0.443 366 V N 3.804 123.745 119.914 0.045 0.000 2.495 366 V HA 0.857 4.979 4.120 0.003 0.000 0.298 366 V C 0.214 176.314 176.094 0.011 0.000 1.031 366 V CA -0.576 61.766 62.300 0.069 0.000 0.871 366 V CB 1.657 33.526 31.823 0.077 0.000 0.988 366 V HN 0.975 nan 8.190 nan 0.000 0.432 367 A N 6.818 129.643 122.820 0.009 0.000 2.350 367 A HA 0.997 5.319 4.320 0.003 0.000 0.324 367 A C -2.858 174.650 177.584 -0.126 0.000 1.118 367 A CA -1.879 50.146 52.037 -0.020 0.000 0.783 367 A CB 1.892 20.933 19.000 0.068 0.000 1.236 367 A HN 0.602 nan 8.150 nan 0.000 0.457 368 P HA 0.222 nan 4.420 nan 0.000 0.298 368 P C 0.670 177.850 177.300 -0.200 0.000 1.314 368 P CA -0.339 62.671 63.100 -0.150 0.000 0.854 368 P CB 1.737 33.366 31.700 -0.119 0.000 1.019 369 S N 4.072 119.674 115.700 -0.163 0.000 2.374 369 S HA -0.280 4.192 4.470 0.003 0.000 0.227 369 S C 1.679 176.191 174.600 -0.146 0.000 1.037 369 S CA 1.701 59.808 58.200 -0.155 0.000 1.024 369 S CB -1.136 62.009 63.200 -0.092 0.000 0.861 369 S HN 0.655 nan 8.310 nan 0.000 0.456 370 K N 2.160 122.493 120.400 -0.112 0.000 2.211 370 K HA 0.022 4.344 4.320 0.003 0.000 0.204 370 K C 2.093 178.631 176.600 -0.104 0.000 1.047 370 K CA 1.315 57.549 56.287 -0.088 0.000 0.935 370 K CB -0.456 32.005 32.500 -0.064 0.000 0.728 370 K HN 0.432 nan 8.250 nan 0.000 0.452 371 A N 1.321 124.048 122.820 -0.156 0.000 1.887 371 A HA 0.084 4.406 4.320 0.003 0.000 0.210 371 A C 2.336 179.733 177.584 -0.312 0.000 1.221 371 A CA 0.642 52.575 52.037 -0.172 0.000 0.635 371 A CB -0.494 18.413 19.000 -0.154 0.000 0.881 371 A HN 0.085 nan 8.150 nan 0.000 0.456 372 V N 2.801 122.404 119.914 -0.519 0.000 2.282 372 V HA -0.302 3.820 4.120 0.003 0.000 0.249 372 V C 1.961 177.888 176.094 -0.278 0.000 1.057 372 V CA 2.222 64.175 62.300 -0.578 0.000 1.032 372 V CB -1.125 30.391 31.823 -0.512 0.000 0.645 372 V HN 0.914 nan 8.190 nan 0.000 0.447 373 N N 0.405 118.985 118.700 -0.200 0.000 2.276 373 N HA 0.151 4.893 4.740 0.003 0.000 0.212 373 N C 1.201 176.645 175.510 -0.110 0.000 1.127 373 N CA 0.611 53.580 53.050 -0.136 0.000 0.834 373 N CB 0.364 38.783 38.487 -0.114 0.000 1.014 373 N HN 0.408 nan 8.380 nan 0.000 0.491 374 A N 0.571 123.328 122.820 -0.105 0.000 2.258 374 A HA 0.178 4.500 4.320 0.003 0.000 0.206 374 A C 1.971 179.506 177.584 -0.082 0.000 1.222 374 A CA 0.524 52.511 52.037 -0.084 0.000 0.822 374 A CB -0.770 18.192 19.000 -0.062 0.000 0.804 374 A HN 0.490 nan 8.150 nan 0.000 0.483 375 G N 0.202 108.954 108.800 -0.079 0.000 2.404 375 G HA2 0.032 3.994 3.960 0.003 0.000 0.215 375 G HA3 0.032 3.994 3.960 0.003 0.000 0.215 375 G C 1.489 176.332 174.900 -0.095 0.000 1.174 375 G CA 1.035 46.094 45.100 -0.068 0.000 0.780 375 G HN 0.588 nan 8.290 nan 0.000 0.537 376 G N 0.280 109.020 108.800 -0.100 0.000 2.511 376 G HA2 -0.221 3.741 3.960 0.003 0.000 0.216 376 G HA3 -0.221 3.741 3.960 0.003 0.000 0.216 376 G C 1.830 176.654 174.900 -0.127 0.000 1.218 376 G CA 1.432 46.471 45.100 -0.101 0.000 0.788 376 G HN 0.460 nan 8.290 nan 0.000 0.560 377 V N 0.422 120.258 119.914 -0.130 0.000 2.392 377 V HA -0.137 3.985 4.120 0.003 0.000 0.249 377 V C 2.684 178.637 176.094 -0.234 0.000 1.059 377 V CA 1.907 64.119 62.300 -0.146 0.000 1.051 377 V CB -0.353 31.400 31.823 -0.117 0.000 0.658 377 V HN 0.266 nan 8.190 nan 0.000 0.455 378 L N -0.063 120.988 121.223 -0.287 0.000 1.951 378 L HA -0.168 4.174 4.340 0.003 0.000 0.222 378 L C 2.577 178.896 176.870 -0.919 0.000 1.078 378 L CA 2.663 57.179 54.840 -0.540 0.000 0.778 378 L CB -1.393 40.418 42.059 -0.413 0.000 0.893 378 L HN 0.260 nan 8.230 nan 0.000 0.436 379 V N -0.903 118.656 119.914 -0.592 0.000 2.231 379 V HA -0.376 3.746 4.120 0.003 0.000 0.250 379 V C 2.587 178.595 176.094 -0.142 0.000 1.058 379 V CA 1.897 64.040 62.300 -0.262 0.000 1.022 379 V CB -0.769 31.060 31.823 0.011 0.000 0.640 379 V HN 0.340 nan 8.190 nan 0.000 0.445 380 V N 0.833 120.670 119.914 -0.130 0.000 2.222 380 V HA -0.356 3.766 4.120 0.003 0.000 0.252 380 V C 2.662 178.723 176.094 -0.056 0.000 1.060 380 V CA 2.635 64.893 62.300 -0.070 0.000 1.027 380 V CB -1.701 30.072 31.823 -0.083 0.000 0.644 380 V HN 0.670 nan 8.190 nan 0.000 0.448 381 G N -1.137 107.578 108.800 -0.141 0.000 2.532 381 G HA2 -0.270 3.692 3.960 0.003 0.000 0.222 381 G HA3 -0.270 3.692 3.960 0.003 0.000 0.222 381 G C 1.178 176.123 174.900 0.076 0.000 1.102 381 G CA 0.707 45.757 45.100 -0.083 0.000 0.742 381 G HN 0.473 nan 8.290 nan 0.000 0.577 382 F N 0.984 120.937 119.950 0.006 0.000 2.805 382 F HA 0.224 4.752 4.527 0.003 0.000 0.301 382 F C 1.405 177.213 175.800 0.013 0.000 1.196 382 F CA -0.271 57.736 58.000 0.012 0.000 1.439 382 F CB -0.348 38.662 39.000 0.018 0.000 1.117 382 F HN 0.395 nan 8.300 nan 0.000 0.581 395 A N 0.080 122.919 122.820 0.032 0.000 2.030 395 A HA 0.394 4.716 4.320 0.003 0.000 0.215 395 A C 1.740 179.364 177.584 0.067 0.000 1.164 395 A CA 1.298 53.368 52.037 0.056 0.000 0.697 395 A CB -0.633 18.403 19.000 0.059 0.000 0.827 395 A HN 0.724 nan 8.150 nan 0.000 0.457 396 E N -0.581 119.645 120.200 0.042 0.000 2.490 396 E HA 0.093 4.445 4.350 0.003 0.000 0.209 396 E C 1.391 178.001 176.600 0.016 0.000 0.971 396 E CA 0.100 56.526 56.400 0.044 0.000 0.988 396 E CB 0.267 29.986 29.700 0.032 0.000 1.029 396 E HN 0.656 nan 8.360 nan 0.000 0.496 397 E N 0.139 120.332 120.200 -0.011 0.000 2.265 397 E HA -0.132 4.219 4.350 0.003 0.000 0.196 397 E C 1.427 177.990 176.600 -0.062 0.000 0.996 397 E CA 0.868 57.237 56.400 -0.052 0.000 0.832 397 E CB 0.188 29.839 29.700 -0.082 0.000 0.756 397 E HN 0.073 nan 8.360 nan 0.000 0.491 398 V N 1.509 121.420 119.914 -0.004 0.000 2.320 398 V HA -0.208 3.914 4.120 0.003 0.000 0.219 398 V C 1.625 177.816 176.094 0.162 0.000 1.055 398 V CA 1.558 63.899 62.300 0.069 0.000 1.054 398 V CB -0.649 31.247 31.823 0.122 0.000 0.671 398 V HN 0.063 nan 8.190 nan 0.000 0.474 399 D N 0.068 120.596 120.400 0.213 0.000 3.248 399 D HA -0.273 4.369 4.640 0.003 0.000 0.190 399 D C 2.314 178.762 176.300 0.246 0.000 1.167 399 D CA 2.078 56.264 54.000 0.311 0.000 0.914 399 D CB -0.390 40.568 40.800 0.263 0.000 0.880 399 D HN 0.428 nan 8.370 nan 0.000 0.498 400 S N -0.450 115.321 115.700 0.119 0.000 2.363 400 S HA -0.191 4.281 4.470 0.003 0.000 0.218 400 S C 1.784 176.443 174.600 0.099 0.000 1.035 400 S CA 1.622 59.851 58.200 0.048 0.000 1.043 400 S CB -0.030 63.167 63.200 -0.005 0.000 0.986 400 S HN 0.191 nan 8.310 nan 0.000 0.423 401 K N 0.530 120.988 120.400 0.096 0.000 2.032 401 K HA -0.105 4.217 4.320 0.003 0.000 0.209 401 K C 2.205 178.983 176.600 0.296 0.000 1.048 401 K CA 1.277 57.656 56.287 0.153 0.000 0.927 401 K CB -0.797 31.726 32.500 0.038 0.000 0.712 401 K HN 0.368 nan 8.250 nan 0.000 0.441 402 L N 1.120 122.569 121.223 0.376 0.000 2.013 402 L HA -0.233 4.109 4.340 0.003 0.000 0.212 402 L C 2.333 179.424 176.870 0.369 0.000 1.073 402 L CA 1.929 56.996 54.840 0.379 0.000 0.753 402 L CB -0.746 41.551 42.059 0.398 0.000 0.890 402 L HN 0.249 nan 8.230 nan 0.000 0.432 403 H N -1.294 117.922 119.070 0.242 0.000 2.290 403 H HA -0.232 4.326 4.556 0.003 0.000 0.298 403 H C 2.323 177.660 175.328 0.015 0.000 1.087 403 H CA 2.216 58.242 56.048 -0.038 0.000 1.291 403 H CB 0.077 29.575 29.762 -0.440 0.000 1.369 403 H HN 0.537 nan 8.280 nan 0.000 0.492 404 Q N 0.265 120.190 119.800 0.209 0.000 2.020 404 Q HA -0.133 4.209 4.340 0.003 0.000 0.202 404 Q C 2.322 178.410 176.000 0.146 0.000 0.982 404 Q CA 2.062 57.947 55.803 0.136 0.000 0.838 404 Q CB -0.066 28.726 28.738 0.089 0.000 0.899 404 Q HN 0.417 nan 8.270 nan 0.000 0.423 405 V N 1.166 121.184 119.914 0.173 0.000 2.343 405 V HA -0.272 3.850 4.120 0.003 0.000 0.247 405 V C 2.591 178.782 176.094 0.162 0.000 1.051 405 V CA 1.525 63.921 62.300 0.160 0.000 1.036 405 V CB -0.625 31.304 31.823 0.177 0.000 0.654 405 V HN 0.414 nan 8.190 nan 0.000 0.451 406 M N -0.032 119.681 119.600 0.189 0.000 2.106 406 M HA -0.190 4.292 4.480 0.003 0.000 0.259 406 M C 2.249 178.678 176.300 0.215 0.000 1.068 406 M CA 2.047 57.479 55.300 0.220 0.000 1.100 406 M CB -1.762 30.983 32.600 0.243 0.000 1.351 406 M HN 0.402 nan 8.290 nan 0.000 0.404 407 T N 0.795 115.444 114.554 0.158 0.000 2.701 407 T HA -0.128 4.224 4.350 0.003 0.000 0.263 407 T C 1.369 176.156 174.700 0.144 0.000 1.040 407 T CA 1.515 63.684 62.100 0.116 0.000 1.147 407 T CB -0.245 68.677 68.868 0.090 0.000 0.865 407 T HN 0.389 nan 8.240 nan 0.000 0.426 408 D N 0.998 121.475 120.400 0.129 0.000 2.149 408 D HA -0.070 4.571 4.640 0.003 0.000 0.198 408 D C 2.079 178.452 176.300 0.122 0.000 0.990 408 D CA 0.912 54.981 54.000 0.115 0.000 0.839 408 D CB -0.221 40.637 40.800 0.097 0.000 0.948 408 D HN 0.399 nan 8.370 nan 0.000 0.460 409 I N 0.954 121.613 120.570 0.148 0.000 2.179 409 I HA -0.268 3.904 4.170 0.003 0.000 0.242 409 I C 2.654 178.874 176.117 0.172 0.000 1.088 409 I CA 1.034 62.429 61.300 0.159 0.000 1.357 409 I CB -0.445 37.672 38.000 0.195 0.000 1.051 409 I HN 0.137 nan 8.210 nan 0.000 0.409 410 H N 1.573 120.697 119.070 0.090 0.000 2.293 410 H HA -0.205 4.353 4.556 0.003 0.000 0.300 410 H C 1.613 176.932 175.328 -0.014 0.000 1.082 410 H CA 2.252 58.261 56.048 -0.066 0.000 1.308 410 H CB -0.153 29.361 29.762 -0.414 0.000 1.375 410 H HN 0.280 nan 8.280 nan 0.000 0.495 411 D N -0.050 120.424 120.400 0.123 0.000 2.117 411 D HA -0.095 4.547 4.640 0.003 0.000 0.197 411 D C 2.356 178.666 176.300 0.017 0.000 0.987 411 D CA 1.251 55.312 54.000 0.101 0.000 0.829 411 D CB -0.901 39.998 40.800 0.166 0.000 0.961 411 D HN 0.584 nan 8.370 nan 0.000 0.460 412 G N 0.445 109.266 108.800 0.034 0.000 2.433 412 G HA2 -0.251 3.711 3.960 0.003 0.000 0.216 412 G HA3 -0.251 3.711 3.960 0.003 0.000 0.216 412 G C 1.813 176.724 174.900 0.019 0.000 1.186 412 G CA 1.314 46.439 45.100 0.041 0.000 0.779 412 G HN 0.290 nan 8.290 nan 0.000 0.543 413 S N 1.533 117.223 115.700 -0.016 0.000 2.370 413 S HA -0.092 4.380 4.470 0.003 0.000 0.226 413 S C 2.760 177.315 174.600 -0.074 0.000 1.033 413 S CA 1.420 59.597 58.200 -0.037 0.000 1.011 413 S CB -0.575 62.589 63.200 -0.059 0.000 0.852 413 S HN 0.622 nan 8.310 nan 0.000 0.457 414 A N 2.002 124.727 122.820 -0.158 0.000 1.865 414 A HA 0.085 4.407 4.320 0.003 0.000 0.217 414 A C 2.457 180.057 177.584 0.028 0.000 1.191 414 A CA 1.866 53.844 52.037 -0.098 0.000 0.623 414 A CB -1.349 17.577 19.000 -0.122 0.000 0.826 414 A HN 0.565 nan 8.150 nan 0.000 0.444 415 A N -0.266 122.577 122.820 0.039 0.000 1.908 415 A HA 0.118 4.440 4.320 0.003 0.000 0.218 415 A C 2.506 180.132 177.584 0.071 0.000 1.181 415 A CA 2.307 54.382 52.037 0.062 0.000 0.627 415 A CB -1.028 18.007 19.000 0.058 0.000 0.818 415 A HN 1.077 nan 8.150 nan 0.000 0.445 416 A N -0.106 122.768 122.820 0.089 0.000 1.858 416 A HA 0.165 4.487 4.320 0.003 0.000 0.216 416 A C 2.562 180.274 177.584 0.212 0.000 1.190 416 A CA 2.221 54.357 52.037 0.165 0.000 0.617 416 A CB -1.227 17.877 19.000 0.173 0.000 0.827 416 A HN 1.141 nan 8.150 nan 0.000 0.443 417 A N -0.475 122.424 122.820 0.133 0.000 1.892 417 A HA -0.256 4.066 4.320 0.003 0.000 0.218 417 A C 1.995 179.659 177.584 0.134 0.000 1.188 417 A CA 2.071 54.182 52.037 0.123 0.000 0.631 417 A CB -0.669 18.357 19.000 0.044 0.000 0.822 417 A HN 0.675 nan 8.150 nan 0.000 0.447 418 E N -0.787 119.474 120.200 0.101 0.000 2.005 418 E HA -0.280 4.072 4.350 0.003 0.000 0.198 418 E C 2.253 178.873 176.600 0.033 0.000 1.010 418 E CA 1.525 57.970 56.400 0.075 0.000 0.825 418 E CB -0.203 29.540 29.700 0.071 0.000 0.769 418 E HN 0.602 nan 8.360 nan 0.000 0.456 419 R N -0.295 120.196 120.500 -0.015 0.000 2.165 419 R HA -0.249 4.093 4.340 0.003 0.000 0.254 419 R C 1.647 177.776 176.300 -0.286 0.000 1.153 419 R CA 2.168 58.164 56.100 -0.173 0.000 0.971 419 R CB -0.635 29.508 30.300 -0.262 0.000 0.878 419 R HN 0.287 nan 8.270 nan 0.000 0.449 420 Y N 0.091 120.413 120.300 0.037 0.000 2.471 420 Y HA 0.276 4.828 4.550 0.003 0.000 0.286 420 Y C 1.156 177.069 175.900 0.022 0.000 1.188 420 Y CA 0.510 58.628 58.100 0.030 0.000 1.286 420 Y CB 0.415 38.895 38.460 0.034 0.000 1.072 420 Y HN 0.450 nan 8.280 nan 0.000 0.517 421 G N 1.034 109.891 108.800 0.094 0.000 2.324 421 G HA2 -0.267 3.695 3.960 0.003 0.000 0.292 421 G HA3 -0.267 3.695 3.960 0.003 0.000 0.292 421 G C 0.188 175.135 174.900 0.077 0.000 1.079 421 G CA 0.582 45.724 45.100 0.070 0.000 1.026 421 G HN 0.520 nan 8.290 nan 0.000 0.506 422 L N -0.692 120.582 121.223 0.084 0.000 2.858 422 L HA 0.551 4.893 4.340 0.003 0.000 0.251 422 L C 1.843 178.751 176.870 0.064 0.000 1.149 422 L CA 0.232 55.110 54.840 0.064 0.000 0.955 422 L CB 0.011 42.106 42.059 0.060 0.000 1.289 422 L HN 1.244 nan 8.230 nan 0.000 0.542 423 G N 0.511 109.360 108.800 0.082 0.000 2.539 423 G HA2 -0.400 3.562 3.960 0.003 0.000 0.256 423 G HA3 -0.400 3.562 3.960 0.003 0.000 0.256 423 G C -0.552 174.445 174.900 0.162 0.000 1.233 423 G CA 0.162 45.329 45.100 0.112 0.000 0.936 423 G HN 0.106 nan 8.290 nan 0.000 0.571 424 Y N 3.285 123.596 120.300 0.019 0.000 2.667 424 Y HA 0.505 5.057 4.550 0.003 0.000 0.340 424 Y C 0.755 176.638 175.900 -0.029 0.000 1.303 424 Y CA -0.922 57.166 58.100 -0.019 0.000 1.769 424 Y CB -0.436 38.033 38.460 0.015 0.000 1.804 424 Y HN 0.446 nan 8.280 nan 0.000 0.451 425 N N 4.491 123.132 118.700 -0.099 0.000 2.699 425 N HA 0.133 4.875 4.740 0.003 0.000 0.232 425 N C 0.652 176.039 175.510 -0.204 0.000 1.027 425 N CA 0.030 52.999 53.050 -0.135 0.000 0.920 425 N CB 0.487 38.941 38.487 -0.055 0.000 1.148 425 N HN 0.694 nan 8.380 nan 0.000 0.509 426 L N 1.942 122.977 121.223 -0.314 0.000 2.275 426 L HA -0.091 4.250 4.340 0.003 0.000 0.215 426 L C 1.930 178.726 176.870 -0.124 0.000 1.119 426 L CA 0.586 55.273 54.840 -0.255 0.000 0.790 426 L CB 0.018 41.925 42.059 -0.253 0.000 0.919 426 L HN 0.301 nan 8.230 nan 0.000 0.443 427 V N 0.082 119.931 119.914 -0.109 0.000 2.229 427 V HA -0.261 3.861 4.120 0.003 0.000 0.243 427 V C 2.748 178.789 176.094 -0.088 0.000 1.042 427 V CA 1.870 64.117 62.300 -0.089 0.000 1.000 427 V CB -0.822 30.954 31.823 -0.078 0.000 0.637 427 V HN 0.459 nan 8.190 nan 0.000 0.446 428 A N 0.515 123.285 122.820 -0.083 0.000 1.873 428 A HA -0.183 4.139 4.320 0.003 0.000 0.218 428 A C 2.430 179.982 177.584 -0.053 0.000 1.193 428 A CA 2.327 54.318 52.037 -0.077 0.000 0.629 428 A CB -1.537 17.426 19.000 -0.062 0.000 0.826 428 A HN 0.584 nan 8.150 nan 0.000 0.447 429 G N -0.541 108.234 108.800 -0.041 0.000 2.513 429 G HA2 -0.120 3.842 3.960 0.003 0.000 0.219 429 G HA3 -0.120 3.842 3.960 0.003 0.000 0.219 429 G C 1.779 176.684 174.900 0.008 0.000 1.160 429 G CA 1.972 47.066 45.100 -0.010 0.000 0.767 429 G HN 0.930 nan 8.290 nan 0.000 0.571 430 A N 1.229 124.041 122.820 -0.014 0.000 1.858 430 A HA -0.128 4.194 4.320 0.003 0.000 0.216 430 A C 2.337 179.949 177.584 0.047 0.000 1.190 430 A CA 2.017 54.061 52.037 0.012 0.000 0.617 430 A CB -0.550 18.437 19.000 -0.021 0.000 0.827 430 A HN 0.372 nan 8.150 nan 0.000 0.443 431 N N 0.086 118.780 118.700 -0.010 0.000 2.043 431 N HA -0.154 4.588 4.740 0.003 0.000 0.193 431 N C 1.614 177.209 175.510 0.141 0.000 1.037 431 N CA 1.756 54.802 53.050 -0.007 0.000 0.851 431 N CB -0.561 37.829 38.487 -0.162 0.000 1.027 431 N HN 0.497 nan 8.380 nan 0.000 0.422 432 I N 0.603 121.211 120.570 0.063 0.000 2.208 432 I HA -0.225 3.947 4.170 0.003 0.000 0.245 432 I C 2.165 178.409 176.117 0.212 0.000 1.097 432 I CA 0.743 62.107 61.300 0.107 0.000 1.363 432 I CB -0.134 37.886 38.000 0.033 0.000 1.051 432 I HN -0.081 nan 8.210 nan 0.000 0.413 433 V N 0.381 120.391 119.914 0.160 0.000 2.270 433 V HA -0.190 3.932 4.120 0.003 0.000 0.245 433 V C 2.539 178.703 176.094 0.117 0.000 1.043 433 V CA 2.147 64.528 62.300 0.135 0.000 1.014 433 V CB -1.490 30.391 31.823 0.096 0.000 0.645 433 V HN 0.554 nan 8.190 nan 0.000 0.447 434 G N -0.799 108.089 108.800 0.146 0.000 2.418 434 G HA2 -0.323 3.639 3.960 0.003 0.000 0.217 434 G HA3 -0.323 3.639 3.960 0.003 0.000 0.217 434 G C 1.593 176.449 174.900 -0.073 0.000 1.158 434 G CA 1.081 46.217 45.100 0.061 0.000 0.771 434 G HN 0.509 nan 8.290 nan 0.000 0.545 435 F N 1.179 121.129 119.950 0.001 0.000 2.146 435 F HA -0.049 4.481 4.527 0.004 0.000 0.298 435 F C 2.754 178.489 175.800 -0.109 0.000 1.096 435 F CA 1.929 59.886 58.000 -0.071 0.000 1.275 435 F CB -0.211 38.908 39.000 0.199 0.000 1.008 435 F HN 0.226 nan 8.300 nan 0.000 0.480 436 Q N 1.051 120.896 119.800 0.075 0.000 2.096 436 Q HA -0.251 4.091 4.340 0.003 0.000 0.204 436 Q C 2.241 178.123 176.000 -0.198 0.000 0.982 436 Q CA 2.152 57.925 55.803 -0.049 0.000 0.850 436 Q CB -0.330 28.492 28.738 0.139 0.000 0.901 436 Q HN 0.478 nan 8.270 nan 0.000 0.422 437 K N -0.643 119.660 120.400 -0.162 0.000 2.097 437 K HA -0.086 4.236 4.320 0.003 0.000 0.205 437 K C 1.841 178.290 176.600 -0.253 0.000 1.050 437 K CA 1.289 57.476 56.287 -0.165 0.000 0.938 437 K CB -0.066 32.356 32.500 -0.129 0.000 0.718 437 K HN 0.253 nan 8.250 nan 0.000 0.442 438 I N 0.395 120.737 120.570 -0.380 0.000 2.193 438 I HA -0.220 3.951 4.170 0.003 0.000 0.240 438 I C 2.412 178.256 176.117 -0.455 0.000 1.084 438 I CA 1.061 62.110 61.300 -0.419 0.000 1.365 438 I CB -0.417 37.269 38.000 -0.523 0.000 1.064 438 I HN 0.146 nan 8.210 nan 0.000 0.410 439 A N 0.916 123.297 122.820 -0.731 0.000 1.884 439 A HA -0.317 4.005 4.320 0.003 0.000 0.219 439 A C 1.990 179.348 177.584 -0.378 0.000 1.197 439 A CA 2.505 54.097 52.037 -0.741 0.000 0.637 439 A CB -0.895 17.388 19.000 -1.195 0.000 0.827 439 A HN 0.398 nan 8.150 nan 0.000 0.450 440 D N -0.132 120.102 120.400 -0.276 0.000 2.106 440 D HA -0.144 4.498 4.640 0.003 0.000 0.191 440 D C 2.287 178.527 176.300 -0.101 0.000 0.997 440 D CA 1.810 55.734 54.000 -0.126 0.000 0.834 440 D CB -0.630 40.116 40.800 -0.090 0.000 0.956 440 D HN 0.460 nan 8.370 nan 0.000 0.448 441 A N 0.920 123.663 122.820 -0.128 0.000 1.851 441 A HA -0.202 4.120 4.320 0.003 0.000 0.216 441 A C 2.350 179.894 177.584 -0.067 0.000 1.195 441 A CA 1.929 53.912 52.037 -0.091 0.000 0.622 441 A CB -0.725 18.209 19.000 -0.109 0.000 0.831 441 A HN 0.179 nan 8.150 nan 0.000 0.444 442 M N -1.270 118.272 119.600 -0.096 0.000 2.149 442 M HA -0.175 4.307 4.480 0.003 0.000 0.261 442 M C 2.197 178.487 176.300 -0.017 0.000 1.064 442 M CA 1.321 56.593 55.300 -0.048 0.000 1.102 442 M CB -0.446 32.108 32.600 -0.077 0.000 1.369 442 M HN 0.340 nan 8.290 nan 0.000 0.408 443 M N -0.406 119.173 119.600 -0.034 0.000 2.254 443 M HA -0.041 4.441 4.480 0.003 0.000 0.265 443 M C 2.389 178.705 176.300 0.026 0.000 1.066 443 M CA 1.385 56.697 55.300 0.020 0.000 1.123 443 M CB -1.154 31.478 32.600 0.053 0.000 1.388 443 M HN 0.323 nan 8.290 nan 0.000 0.425 444 A N -0.568 122.257 122.820 0.008 0.000 1.970 444 A HA -0.102 4.220 4.320 0.003 0.000 0.216 444 A C 1.991 179.585 177.584 0.016 0.000 1.170 444 A CA 0.933 52.977 52.037 0.012 0.000 0.645 444 A CB -0.414 18.586 19.000 -0.000 0.000 0.816 444 A HN 0.548 nan 8.150 nan 0.000 0.447 445 Q N -0.971 118.839 119.800 0.017 0.000 2.451 445 Q HA 0.326 4.668 4.340 0.003 0.000 0.206 445 Q C 0.998 177.020 176.000 0.035 0.000 0.947 445 Q CA 0.254 56.073 55.803 0.028 0.000 0.937 445 Q CB 0.043 28.805 28.738 0.039 0.000 1.025 445 Q HN 0.794 nan 8.270 nan 0.000 0.511 446 G N 1.228 110.051 108.800 0.038 0.000 2.750 446 G HA2 -0.242 3.720 3.960 0.003 0.000 0.228 446 G HA3 -0.242 3.720 3.960 0.003 0.000 0.228 446 G C -0.407 174.525 174.900 0.053 0.000 1.367 446 G CA -0.632 44.493 45.100 0.041 0.000 0.871 446 G HN 0.185 nan 8.290 nan 0.000 0.560 447 I N 1.649 122.246 120.570 0.046 0.000 2.311 447 I HA 0.501 4.673 4.170 0.003 0.000 0.297 447 I C 1.198 177.328 176.117 0.021 0.000 1.131 447 I CA 0.956 62.286 61.300 0.051 0.000 1.289 447 I CB -0.558 37.469 38.000 0.044 0.000 1.446 447 I HN 1.128 nan 8.210 nan 0.000 0.524 448 A N 5.587 128.424 122.820 0.027 0.000 1.728 448 A HA 0.265 4.587 4.320 0.003 0.000 0.202 448 A C 0.317 177.840 177.584 -0.101 0.000 1.758 448 A CA -0.227 51.762 52.037 -0.080 0.000 1.146 448 A CB 0.065 19.005 19.000 -0.100 0.000 1.056 448 A HN 0.529 nan 8.150 nan 0.000 0.539 449 W N 0.000 121.319 121.300 0.032 0.000 2.388 449 W HA 0.000 4.659 4.660 -0.001 0.000 0.303 449 W CA 0.000 57.371 57.345 0.044 0.000 1.226 449 W CB 0.000 29.489 29.460 0.048 0.000 1.126 449 W HN 0.000 nan 8.180 nan 0.000 0.535