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 2f48_1_A DATA FIRST_RESID 4 DATA SEQUENCE SLFKQERQKY IPKLPNILKK DFNNISLVYG ENTEAIQDRQ ALKEFFKNTY DATA SEQUENCE GLPIISFTEG ESSLSFSKAL NIGIILSGGP APGGHNVISG VFDAIKKFNP DATA SEQUENCE NSKLFGFKGG PLGLLENDKI ELTESLINSY RNTGGFDIVS SGRTKIETEE DATA SEQUENCE HYNKALFVAK ENNLNAIIII GGDDSNTNAA ILAEYFKKNG ENIQVIGVPK DATA SEQUENCE TIDADLRNDH IEISFGFDSA TKIYSELIGN LCRDAMSTKK YWHFVKLMGR DATA SEQUENCE SASHVALECA LKTHPNICIV SEEVLAKKKT LSEIIDEMVS VILKRSLNGD DATA SEQUENCE NFGVVIVPEG LIEFIPEVKS LMLELCDIFD KNEGEFKGLN IEKMKEIFVA DATA SEQUENCE KLSDYMKGVY LSLPLFIQFE LIKSILERDP HGNFNVSRVP TEKLFIEMIQ DATA SEQUENCE SRLNDMKKRG EYKGSFTPVD HFFGYEGRSA FPSNFDSDYC YSLGYNAVVL DATA SEQUENCE ILNGLTGYMS CIKNLNLKPT DWIAGGVPLT MLMNMEERYG EKKPVIKKAL DATA SEQUENCE VDLEGRPFKE FVKNRDKWAL NNLYLYPGPV QYFGSSEIVD EITETLKLEL DATA SEQUENCE F 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.646 174.600 0.077 0.000 1.055 4 S CA 0.000 58.250 58.200 0.084 0.000 1.107 4 S CB 0.000 63.283 63.200 0.138 0.000 0.593 5 L N 5.666 126.926 121.223 0.062 0.000 2.131 5 L HA 0.196 4.538 4.340 0.004 0.000 0.210 5 L C 1.682 178.573 176.870 0.035 0.000 1.092 5 L CA 2.339 57.198 54.840 0.032 0.000 0.759 5 L CB -0.737 41.332 42.059 0.017 0.000 0.903 5 L HN 0.829 nan 8.230 nan 0.000 0.435 6 F N 0.568 120.480 119.950 -0.063 0.000 2.075 6 F HA -0.232 4.298 4.527 0.004 0.000 0.297 6 F C 2.572 178.272 175.800 -0.166 0.000 1.113 6 F CA 2.247 60.178 58.000 -0.115 0.000 1.218 6 F CB -0.437 38.432 39.000 -0.218 0.000 0.984 6 F HN 0.053 nan 8.300 nan 0.000 0.472 7 K N 0.828 121.241 120.400 0.022 0.000 2.074 7 K HA -0.305 4.018 4.320 0.004 0.000 0.209 7 K C 2.169 178.742 176.600 -0.045 0.000 1.048 7 K CA 2.108 58.420 56.287 0.041 0.000 0.926 7 K CB -0.736 31.949 32.500 0.309 0.000 0.713 7 K HN 0.588 nan 8.250 nan 0.000 0.444 8 Q N 0.061 119.838 119.800 -0.037 0.000 2.061 8 Q HA -0.172 4.171 4.340 0.004 0.000 0.204 8 Q C 1.797 177.750 176.000 -0.079 0.000 0.984 8 Q CA 1.446 57.221 55.803 -0.046 0.000 0.846 8 Q CB 0.057 28.775 28.738 -0.034 0.000 0.902 8 Q HN 0.255 nan 8.270 nan 0.000 0.421 9 E N 0.215 120.337 120.200 -0.131 0.000 2.072 9 E HA -0.145 4.208 4.350 0.004 0.000 0.190 9 E C 2.061 178.637 176.600 -0.040 0.000 0.982 9 E CA 0.731 57.063 56.400 -0.114 0.000 0.803 9 E CB -0.068 29.500 29.700 -0.221 0.000 0.755 9 E HN 0.156 nan 8.360 nan 0.000 0.453 10 R N 1.386 121.756 120.500 -0.218 0.000 2.096 10 R HA -0.102 4.241 4.340 0.004 0.000 0.235 10 R C 2.155 178.420 176.300 -0.058 0.000 1.127 10 R CA 1.308 57.237 56.100 -0.284 0.000 0.968 10 R CB -0.579 29.217 30.300 -0.841 0.000 0.861 10 R HN 0.048 nan 8.270 nan 0.000 0.440 11 Q N 0.922 120.703 119.800 -0.031 0.000 2.308 11 Q HA -0.200 4.143 4.340 0.004 0.000 0.209 11 Q C 0.780 176.808 176.000 0.046 0.000 0.985 11 Q CA 1.751 57.575 55.803 0.035 0.000 0.881 11 Q CB 0.046 28.794 28.738 0.016 0.000 0.917 11 Q HN 0.430 nan 8.270 nan 0.000 0.443 12 K N -0.932 119.494 120.400 0.042 0.000 2.400 12 K HA -0.021 4.301 4.320 0.004 0.000 0.194 12 K C 0.287 176.920 176.600 0.055 0.000 1.033 12 K CA -0.328 55.980 56.287 0.035 0.000 1.021 12 K CB 0.103 32.613 32.500 0.017 0.000 0.808 12 K HN 0.088 nan 8.250 nan 0.000 0.505 13 Y N 2.276 122.563 120.300 -0.021 0.000 2.712 13 Y HA -0.087 4.466 4.550 0.004 0.000 0.333 13 Y C 0.009 175.868 175.900 -0.068 0.000 1.225 13 Y CA -0.248 57.834 58.100 -0.029 0.000 1.499 13 Y CB 0.398 38.841 38.460 -0.028 0.000 1.288 13 Y HN -0.084 nan 8.280 nan 0.000 0.575 14 I N 9.426 129.523 120.570 -0.789 0.000 2.306 14 I HA 0.237 4.410 4.170 0.004 0.000 0.288 14 I C -2.223 173.271 176.117 -1.038 0.000 1.036 14 I CA -2.708 58.172 61.300 -0.700 0.000 1.221 14 I CB 0.373 38.114 38.000 -0.433 0.000 1.385 14 I HN 0.529 nan 8.210 nan 0.000 0.472 15 P HA 0.085 nan 4.420 nan 0.000 0.267 15 P C -0.481 176.598 177.300 -0.367 0.000 1.200 15 P CA -0.051 62.794 63.100 -0.425 0.000 0.772 15 P CB 0.555 32.059 31.700 -0.326 0.000 0.855 16 K N 2.453 122.748 120.400 -0.175 0.000 2.227 16 K HA 0.419 4.742 4.320 0.004 0.000 0.280 16 K C -0.186 176.336 176.600 -0.130 0.000 1.041 16 K CA -0.517 55.656 56.287 -0.190 0.000 0.905 16 K CB 0.722 33.094 32.500 -0.214 0.000 1.068 16 K HN 0.387 nan 8.250 nan 0.000 0.470 17 L N 4.129 125.288 121.223 -0.107 0.000 2.352 17 L HA 0.438 4.781 4.340 0.004 0.000 0.269 17 L C -2.203 174.642 176.870 -0.040 0.000 1.034 17 L CA -2.519 52.311 54.840 -0.017 0.000 0.806 17 L CB 1.430 43.446 42.059 -0.072 0.000 1.244 17 L HN 0.352 nan 8.230 nan 0.000 0.447 18 P HA 0.042 nan 4.420 nan 0.000 0.268 18 P C -0.103 177.216 177.300 0.032 0.000 1.205 18 P CA 0.004 63.165 63.100 0.101 0.000 0.771 18 P CB 0.520 32.362 31.700 0.237 0.000 0.858 19 N N 3.135 121.845 118.700 0.016 0.000 2.091 19 N HA -0.245 4.498 4.740 0.004 0.000 0.193 19 N C 1.473 176.987 175.510 0.007 0.000 1.021 19 N CA 1.455 54.503 53.050 -0.004 0.000 0.862 19 N CB -0.735 37.754 38.487 0.002 0.000 1.018 19 N HN 0.369 nan 8.380 nan 0.000 0.429 20 I N 0.445 121.045 120.570 0.050 0.000 2.248 20 I HA -0.187 3.986 4.170 0.004 0.000 0.248 20 I C 1.584 177.717 176.117 0.027 0.000 1.107 20 I CA 1.376 62.712 61.300 0.060 0.000 1.373 20 I CB -0.247 37.832 38.000 0.131 0.000 1.055 20 I HN 0.304 nan 8.210 nan 0.000 0.418 21 L N -0.218 121.019 121.223 0.024 0.000 2.551 21 L HA -0.083 4.259 4.340 0.004 0.000 0.228 21 L C 2.025 178.831 176.870 -0.106 0.000 1.153 21 L CA 0.675 55.514 54.840 -0.001 0.000 0.851 21 L CB -0.624 41.432 42.059 -0.006 0.000 0.959 21 L HN 0.222 nan 8.230 nan 0.000 0.451 22 K N -0.213 120.123 120.400 -0.108 0.000 2.400 22 K HA 0.056 4.378 4.320 0.004 0.000 0.194 22 K C 0.389 176.912 176.600 -0.128 0.000 1.033 22 K CA 0.198 56.405 56.287 -0.134 0.000 1.021 22 K CB 0.273 32.709 32.500 -0.107 0.000 0.808 22 K HN 0.192 nan 8.250 nan 0.000 0.505 23 K N 1.801 122.137 120.400 -0.106 0.000 2.126 23 K HA 0.096 4.419 4.320 0.004 0.000 0.257 23 K C -0.181 176.299 176.600 -0.201 0.000 1.007 23 K CA -0.299 55.923 56.287 -0.108 0.000 0.928 23 K CB 0.497 32.966 32.500 -0.052 0.000 1.013 23 K HN 0.002 nan 8.250 nan 0.000 0.473 24 D N 0.948 121.240 120.400 -0.181 0.000 2.478 24 D HA -0.077 4.566 4.640 0.004 0.000 0.234 24 D C 1.147 177.348 176.300 -0.166 0.000 1.154 24 D CA 0.477 54.337 54.000 -0.234 0.000 0.874 24 D CB 0.340 41.080 40.800 -0.101 0.000 1.198 24 D HN 0.281 nan 8.370 nan 0.000 0.455 25 F N 1.095 121.070 119.950 0.041 0.000 2.234 25 F HA -0.140 4.389 4.527 0.004 0.000 0.299 25 F C 1.943 177.758 175.800 0.024 0.000 1.087 25 F CA 0.643 58.656 58.000 0.020 0.000 1.340 25 F CB -0.804 38.234 39.000 0.063 0.000 1.031 25 F HN 0.343 nan 8.300 nan 0.000 0.500 26 N N -0.635 118.182 118.700 0.195 0.000 2.485 26 N HA -0.083 4.659 4.740 0.004 0.000 0.199 26 N C 0.519 176.074 175.510 0.074 0.000 1.236 26 N CA 0.411 53.536 53.050 0.124 0.000 0.852 26 N CB -0.656 37.895 38.487 0.106 0.000 1.018 26 N HN 0.135 nan 8.380 nan 0.000 0.457 27 N N -0.302 118.434 118.700 0.060 0.000 2.143 27 N HA 0.279 5.022 4.740 0.004 0.000 0.229 27 N C -1.269 174.265 175.510 0.040 0.000 1.294 27 N CA -0.231 52.840 53.050 0.035 0.000 0.883 27 N CB 0.635 39.125 38.487 0.004 0.000 1.148 27 N HN 0.214 nan 8.380 nan 0.000 0.511 28 I N 1.409 122.010 120.570 0.051 0.000 2.382 28 I HA 0.307 4.479 4.170 0.004 0.000 0.285 28 I C -0.388 175.777 176.117 0.081 0.000 1.007 28 I CA -0.618 60.705 61.300 0.038 0.000 1.142 28 I CB 1.545 39.508 38.000 -0.061 0.000 1.289 28 I HN 0.015 nan 8.210 nan 0.000 0.453 29 S N 6.482 122.260 115.700 0.131 0.000 2.549 29 S HA 0.640 5.112 4.470 0.004 0.000 0.297 29 S C -0.277 174.427 174.600 0.173 0.000 1.115 29 S CA -0.998 57.284 58.200 0.136 0.000 1.059 29 S CB 1.900 65.155 63.200 0.092 0.000 1.046 29 S HN 0.242 nan 8.310 nan 0.000 0.506 30 L N 1.681 122.939 121.223 0.058 0.000 2.476 30 L HA 0.437 4.780 4.340 0.004 0.000 0.264 30 L C -0.161 176.542 176.870 -0.278 0.000 1.224 30 L CA -0.127 54.589 54.840 -0.207 0.000 0.821 30 L CB 0.554 42.255 42.059 -0.596 0.000 1.101 30 L HN 0.658 nan 8.230 nan 0.000 0.488 31 V N 2.184 121.858 119.914 -0.400 0.000 2.488 31 V HA 0.308 4.430 4.120 0.004 0.000 0.293 31 V C -0.554 175.355 176.094 -0.308 0.000 1.027 31 V CA -0.815 61.336 62.300 -0.248 0.000 0.862 31 V CB 1.256 33.022 31.823 -0.095 0.000 1.008 31 V HN 0.475 nan 8.190 nan 0.000 0.428 32 Y N 2.663 122.957 120.300 -0.011 0.000 2.298 32 Y HA 0.818 5.370 4.550 0.004 0.000 0.329 32 Y C 1.102 177.003 175.900 0.001 0.000 1.293 32 Y CA 0.548 58.644 58.100 -0.006 0.000 1.388 32 Y CB 1.275 39.741 38.460 0.010 0.000 1.309 32 Y HN 0.747 nan 8.280 nan 0.000 0.544 33 G N -0.427 108.467 108.800 0.157 0.000 2.772 33 G HA2 0.386 4.348 3.960 0.004 0.000 0.284 33 G HA3 0.386 4.348 3.960 0.004 0.000 0.284 33 G C -1.475 173.466 174.900 0.068 0.000 1.217 33 G CA -1.165 43.988 45.100 0.087 0.000 0.831 33 G HN 0.504 nan 8.290 nan 0.000 0.523 34 E N 0.962 121.191 120.200 0.048 0.000 2.568 34 E HA 0.138 4.490 4.350 0.004 0.000 0.262 34 E C -0.004 176.604 176.600 0.013 0.000 0.961 34 E CA 0.408 56.829 56.400 0.035 0.000 0.945 34 E CB 0.290 30.017 29.700 0.046 0.000 0.924 34 E HN 0.360 nan 8.360 nan 0.000 0.467 35 N N 0.656 119.364 118.700 0.013 0.000 2.379 35 N HA 0.383 5.125 4.740 0.004 0.000 0.260 35 N C -0.532 174.956 175.510 -0.038 0.000 1.254 35 N CA -0.182 52.865 53.050 -0.006 0.000 0.958 35 N CB 0.844 39.340 38.487 0.016 0.000 1.208 35 N HN 0.644 nan 8.380 nan 0.000 0.532 36 T N -3.091 111.415 114.554 -0.081 0.000 2.887 36 T HA 0.739 5.092 4.350 0.004 0.000 0.292 36 T C -0.876 173.708 174.700 -0.193 0.000 1.087 36 T CA -0.949 61.064 62.100 -0.145 0.000 1.009 36 T CB 2.078 70.807 68.868 -0.231 0.000 1.203 36 T HN 0.627 nan 8.240 nan 0.000 0.518 37 E N -0.031 120.035 120.200 -0.223 0.000 2.454 37 E HA 0.647 5.000 4.350 0.004 0.000 0.279 37 E C -0.810 175.640 176.600 -0.251 0.000 1.029 37 E CA -1.556 54.678 56.400 -0.276 0.000 0.831 37 E CB 1.380 31.114 29.700 0.056 0.000 1.405 37 E HN 0.890 nan 8.360 nan 0.000 0.463 38 A N 0.782 123.509 122.820 -0.155 0.000 2.327 38 A HA 0.355 4.678 4.320 0.004 0.000 0.255 38 A C 1.046 178.618 177.584 -0.021 0.000 1.099 38 A CA -0.367 51.622 52.037 -0.081 0.000 0.801 38 A CB -0.087 18.936 19.000 0.038 0.000 1.062 38 A HN 0.643 nan 8.150 nan 0.000 0.496 39 I N -0.902 119.652 120.570 -0.026 0.000 2.193 39 I HA -0.088 4.085 4.170 0.004 0.000 0.240 39 I C 1.229 177.352 176.117 0.010 0.000 1.084 39 I CA 1.376 62.669 61.300 -0.011 0.000 1.365 39 I CB -0.203 37.785 38.000 -0.020 0.000 1.064 39 I HN 0.824 nan 8.210 nan 0.000 0.410 40 Q N -0.948 118.862 119.800 0.017 0.000 2.590 40 Q HA 0.224 4.566 4.340 0.004 0.000 0.295 40 Q C -1.242 174.781 176.000 0.038 0.000 0.973 40 Q CA -0.835 54.983 55.803 0.026 0.000 0.768 40 Q CB 1.755 30.500 28.738 0.013 0.000 1.479 40 Q HN 0.136 nan 8.270 nan 0.000 0.419 41 D N 0.392 120.814 120.400 0.037 0.000 2.723 41 D HA -0.194 4.448 4.640 0.004 0.000 0.236 41 D C 0.504 176.846 176.300 0.071 0.000 1.138 41 D CA 1.083 55.110 54.000 0.044 0.000 0.676 41 D CB -0.539 40.283 40.800 0.037 0.000 1.069 41 D HN 0.648 nan 8.370 nan 0.000 0.430 42 R N 0.453 121.001 120.500 0.079 0.000 2.115 42 R HA -0.160 4.182 4.340 0.004 0.000 0.230 42 R C 2.511 178.849 176.300 0.064 0.000 1.111 42 R CA 1.212 57.387 56.100 0.126 0.000 0.976 42 R CB -0.209 30.173 30.300 0.137 0.000 0.870 42 R HN 0.461 nan 8.270 nan 0.000 0.445 43 Q N 1.337 121.155 119.800 0.030 0.000 1.993 43 Q HA -0.126 4.217 4.340 0.004 0.000 0.202 43 Q C 2.144 178.149 176.000 0.007 0.000 0.984 43 Q CA 1.925 57.726 55.803 -0.003 0.000 0.837 43 Q CB -0.720 28.021 28.738 0.005 0.000 0.902 43 Q HN 0.304 nan 8.270 nan 0.000 0.423 44 A N 1.307 124.152 122.820 0.042 0.000 1.933 44 A HA -0.051 4.271 4.320 0.004 0.000 0.218 44 A C 2.404 180.064 177.584 0.126 0.000 1.175 44 A CA 1.245 53.323 52.037 0.069 0.000 0.628 44 A CB -0.766 18.273 19.000 0.064 0.000 0.814 44 A HN 0.324 nan 8.150 nan 0.000 0.444 45 L N -0.872 120.447 121.223 0.160 0.000 2.275 45 L HA -0.101 4.242 4.340 0.004 0.000 0.215 45 L C 2.474 179.529 176.870 0.307 0.000 1.119 45 L CA 0.994 56.023 54.840 0.316 0.000 0.790 45 L CB -0.196 42.068 42.059 0.341 0.000 0.919 45 L HN 0.231 nan 8.230 nan 0.000 0.443 46 K N 0.043 120.441 120.400 -0.003 0.000 2.296 46 K HA -0.152 4.171 4.320 0.004 0.000 0.200 46 K C 1.869 178.423 176.600 -0.076 0.000 1.048 46 K CA 0.806 56.918 56.287 -0.291 0.000 0.966 46 K CB 0.372 32.568 32.500 -0.506 0.000 0.754 46 K HN 0.258 nan 8.250 nan 0.000 0.466 47 E N -0.147 120.059 120.200 0.010 0.000 2.016 47 E HA -0.133 4.220 4.350 0.004 0.000 0.190 47 E C 1.814 178.430 176.600 0.027 0.000 0.985 47 E CA 1.144 57.552 56.400 0.013 0.000 0.802 47 E CB -0.333 29.383 29.700 0.026 0.000 0.762 47 E HN 0.187 nan 8.360 nan 0.000 0.448 48 F N -0.455 119.457 119.950 -0.064 0.000 2.134 48 F HA -0.016 4.514 4.527 0.004 0.000 0.299 48 F C 0.625 176.216 175.800 -0.348 0.000 1.097 48 F CA 1.059 58.924 58.000 -0.225 0.000 1.264 48 F CB 0.126 38.953 39.000 -0.288 0.000 1.001 48 F HN -0.021 nan 8.300 nan 0.000 0.479 49 F N 0.570 120.699 119.950 0.297 0.000 2.611 49 F HA 0.293 4.822 4.527 0.004 0.000 0.321 49 F C 1.271 177.157 175.800 0.143 0.000 1.208 49 F CA -0.137 58.005 58.000 0.237 0.000 1.249 49 F CB -0.313 38.869 39.000 0.303 0.000 1.514 49 F HN -0.160 nan 8.300 nan 0.000 0.561 50 K N -0.184 120.296 120.400 0.134 0.000 2.439 50 K HA -0.031 4.292 4.320 0.004 0.000 0.197 50 K C 1.172 177.828 176.600 0.093 0.000 1.041 50 K CA 1.270 57.600 56.287 0.071 0.000 0.970 50 K CB -0.475 32.017 32.500 -0.012 0.000 0.773 50 K HN 0.470 nan 8.250 nan 0.000 0.479 51 N N -0.756 118.021 118.700 0.129 0.000 2.227 51 N HA -0.038 4.705 4.740 0.004 0.000 0.196 51 N C 0.692 176.285 175.510 0.140 0.000 1.142 51 N CA 1.347 54.462 53.050 0.109 0.000 0.887 51 N CB 1.350 39.883 38.487 0.078 0.000 1.022 51 N HN 0.587 nan 8.380 nan 0.000 0.500 52 T N -3.648 111.023 114.554 0.195 0.000 3.130 52 T HA 0.144 4.496 4.350 0.004 0.000 0.288 52 T C 0.157 174.922 174.700 0.108 0.000 0.936 52 T CA -0.407 61.780 62.100 0.146 0.000 0.897 52 T CB -0.256 68.699 68.868 0.146 0.000 1.178 52 T HN -0.000 nan 8.240 nan 0.000 0.543 53 Y N 2.756 123.091 120.300 0.059 0.000 2.597 53 Y HA 0.363 4.915 4.550 0.004 0.000 0.336 53 Y C 1.542 177.433 175.900 -0.015 0.000 1.216 53 Y CA 1.423 59.531 58.100 0.013 0.000 1.463 53 Y CB 0.184 38.683 38.460 0.064 0.000 1.303 53 Y HN 0.482 nan 8.280 nan 0.000 0.576 54 G N 4.628 113.298 108.800 -0.217 0.000 2.179 54 G HA2 -0.308 3.654 3.960 0.004 0.000 0.257 54 G HA3 -0.308 3.654 3.960 0.004 0.000 0.257 54 G C -0.077 174.793 174.900 -0.049 0.000 1.010 54 G CA 0.232 45.283 45.100 -0.082 0.000 0.736 54 G HN 0.669 nan 8.290 nan 0.000 0.513 55 L N 1.201 122.363 121.223 -0.102 0.000 2.482 55 L HA 0.323 4.665 4.340 0.004 0.000 0.273 55 L C -1.050 175.799 176.870 -0.036 0.000 1.228 55 L CA -1.468 53.341 54.840 -0.052 0.000 0.827 55 L CB 0.333 42.309 42.059 -0.138 0.000 1.099 55 L HN 0.051 nan 8.230 nan 0.000 0.494 56 P HA 0.146 nan 4.420 nan 0.000 0.284 56 P C -0.694 176.689 177.300 0.138 0.000 1.253 56 P CA -0.484 62.686 63.100 0.116 0.000 0.800 56 P CB 0.821 32.647 31.700 0.211 0.000 0.961 57 I N 3.385 123.971 120.570 0.026 0.000 2.752 57 I HA 0.075 4.248 4.170 0.004 0.000 0.287 57 I C 0.955 177.072 176.117 0.001 0.000 1.188 57 I CA 0.219 61.504 61.300 -0.025 0.000 1.427 57 I CB -0.400 37.516 38.000 -0.139 0.000 1.365 57 I HN 0.241 nan 8.210 nan 0.000 0.585 58 I N 4.977 125.514 120.570 -0.056 0.000 2.530 58 I HA 0.400 4.573 4.170 0.004 0.000 0.297 58 I C 0.231 176.141 176.117 -0.346 0.000 1.011 58 I CA -0.281 60.864 61.300 -0.258 0.000 1.107 58 I CB 1.890 39.652 38.000 -0.397 0.000 1.285 58 I HN 0.542 nan 8.210 nan 0.000 0.436 59 S N 4.595 120.038 115.700 -0.428 0.000 2.627 59 S HA 0.726 5.199 4.470 0.004 0.000 0.283 59 S C -0.910 173.393 174.600 -0.495 0.000 1.127 59 S CA -0.589 57.379 58.200 -0.387 0.000 0.863 59 S CB 2.208 65.324 63.200 -0.140 0.000 1.121 59 S HN 0.307 nan 8.310 nan 0.000 0.479 60 F N 0.687 120.631 119.950 -0.010 0.000 2.508 60 F HA 0.710 5.240 4.527 0.004 0.000 0.325 60 F C 0.659 176.468 175.800 0.015 0.000 1.090 60 F CA -0.533 57.465 58.000 -0.004 0.000 0.945 60 F CB 2.379 41.396 39.000 0.028 0.000 1.156 60 F HN 0.472 nan 8.300 nan 0.000 0.463 61 T N 1.237 115.927 114.554 0.227 0.000 2.864 61 T HA 0.200 4.552 4.350 0.004 0.000 0.299 61 T C -1.297 173.467 174.700 0.106 0.000 1.166 61 T CA -0.666 61.514 62.100 0.133 0.000 1.007 61 T CB 1.590 70.510 68.868 0.087 0.000 1.219 61 T HN 0.683 nan 8.240 nan 0.000 0.506 62 E N 0.821 121.066 120.200 0.075 0.000 2.415 62 E HA 0.468 4.821 4.350 0.004 0.000 0.260 62 E C 0.313 176.945 176.600 0.053 0.000 1.016 62 E CA 0.615 57.048 56.400 0.054 0.000 0.924 62 E CB -0.118 29.605 29.700 0.039 0.000 0.961 62 E HN 0.837 nan 8.360 nan 0.000 0.459 63 G N 3.392 112.224 108.800 0.052 0.000 2.474 63 G HA2 -0.026 3.937 3.960 0.004 0.000 0.234 63 G HA3 -0.026 3.937 3.960 0.004 0.000 0.234 63 G C -0.152 174.780 174.900 0.052 0.000 1.204 63 G CA 0.162 45.294 45.100 0.052 0.000 0.939 63 G HN 0.552 nan 8.290 nan 0.000 0.491 64 E N -0.722 119.512 120.200 0.058 0.000 2.110 64 E HA 0.467 4.820 4.350 0.004 0.000 0.194 64 E C 0.775 177.418 176.600 0.071 0.000 0.944 64 E CA 0.697 57.133 56.400 0.059 0.000 0.899 64 E CB 0.126 29.858 29.700 0.053 0.000 0.907 64 E HN 1.342 nan 8.360 nan 0.000 0.473 65 S N -0.307 115.440 115.700 0.077 0.000 3.223 65 S HA -0.138 4.335 4.470 0.004 0.000 0.856 65 S C -0.590 174.059 174.600 0.081 0.000 1.079 65 S CA 0.360 58.613 58.200 0.087 0.000 1.166 65 S CB -0.431 62.825 63.200 0.093 0.000 0.818 65 S HN 0.383 nan 8.310 nan 0.000 0.256 66 S N 4.207 119.957 115.700 0.082 0.000 2.422 66 S HA 0.351 4.824 4.470 0.004 0.000 0.283 66 S C -0.056 174.581 174.600 0.062 0.000 1.163 66 S CA -0.535 57.705 58.200 0.066 0.000 1.054 66 S CB 0.353 63.587 63.200 0.058 0.000 0.967 66 S HN 0.527 nan 8.310 nan 0.000 0.499 67 L N 4.293 125.557 121.223 0.068 0.000 2.283 67 L HA 0.269 4.611 4.340 0.004 0.000 0.287 67 L C 0.941 177.835 176.870 0.039 0.000 1.073 67 L CA 0.358 55.246 54.840 0.081 0.000 0.822 67 L CB 0.774 42.919 42.059 0.142 0.000 1.186 67 L HN 0.593 nan 8.230 nan 0.000 0.436 68 S N 4.876 120.563 115.700 -0.023 0.000 2.660 68 S HA 0.153 4.626 4.470 0.004 0.000 0.228 68 S C -0.182 174.094 174.600 -0.540 0.000 0.966 68 S CA 0.295 58.350 58.200 -0.243 0.000 0.940 68 S CB -0.356 62.660 63.200 -0.307 0.000 0.773 68 S HN 0.420 nan 8.310 nan 0.000 0.535 69 F N -0.016 119.945 119.950 0.019 0.000 2.574 69 F HA 0.308 4.837 4.527 0.003 0.000 0.313 69 F C 0.794 176.718 175.800 0.207 0.000 1.130 69 F CA -0.801 57.242 58.000 0.073 0.000 0.936 69 F CB 1.911 40.897 39.000 -0.022 0.000 1.219 69 F HN -0.036 nan 8.300 nan 0.000 0.445 70 S N 0.146 116.055 115.700 0.348 0.000 2.559 70 S HA 0.354 4.827 4.470 0.004 0.000 0.226 70 S C 0.131 174.848 174.600 0.196 0.000 1.030 70 S CA -0.320 58.026 58.200 0.244 0.000 0.956 70 S CB 0.212 63.486 63.200 0.122 0.000 0.900 70 S HN 0.472 nan 8.310 nan 0.000 0.510 71 K N 1.296 121.853 120.400 0.262 0.000 2.221 71 K HA 0.745 5.068 4.320 0.004 0.000 0.243 71 K C -0.314 176.422 176.600 0.228 0.000 0.968 71 K CA -0.658 55.731 56.287 0.170 0.000 0.846 71 K CB 1.835 34.416 32.500 0.134 0.000 1.141 71 K HN 0.262 nan 8.250 nan 0.000 0.434 72 A N 2.093 124.980 122.820 0.111 0.000 2.587 72 A HA 0.043 4.365 4.320 0.004 0.000 0.233 72 A C -0.065 177.574 177.584 0.092 0.000 1.049 72 A CA 0.264 52.365 52.037 0.107 0.000 0.754 72 A CB -0.261 18.749 19.000 0.017 0.000 0.977 72 A HN 0.576 nan 8.150 nan 0.000 0.509 73 L N 2.293 123.541 121.223 0.042 0.000 2.357 73 L HA 0.309 4.651 4.340 0.004 0.000 0.273 73 L C -0.018 176.806 176.870 -0.077 0.000 1.080 73 L CA -0.546 54.213 54.840 -0.135 0.000 0.803 73 L CB 0.927 42.791 42.059 -0.325 0.000 1.174 73 L HN 0.646 nan 8.230 nan 0.000 0.443 74 N N 3.711 122.385 118.700 -0.044 0.000 2.479 74 N HA 0.456 5.199 4.740 0.004 0.000 0.261 74 N C -0.977 174.566 175.510 0.055 0.000 0.979 74 N CA -0.385 52.702 53.050 0.061 0.000 0.930 74 N CB 1.772 40.366 38.487 0.178 0.000 1.172 74 N HN 0.297 nan 8.380 nan 0.000 0.499 75 I N 0.524 121.116 120.570 0.037 0.000 2.460 75 I HA 0.499 4.672 4.170 0.004 0.000 0.298 75 I C 1.091 177.307 176.117 0.164 0.000 0.989 75 I CA -0.875 60.456 61.300 0.052 0.000 1.173 75 I CB 1.319 39.293 38.000 -0.043 0.000 1.338 75 I HN 0.292 nan 8.210 nan 0.000 0.456 76 G N 5.389 114.318 108.800 0.216 0.000 2.389 76 G HA2 0.716 4.679 3.960 0.004 0.000 0.328 76 G HA3 0.716 4.679 3.960 0.004 0.000 0.328 76 G C -1.158 173.891 174.900 0.248 0.000 1.133 76 G CA -0.437 44.843 45.100 0.300 0.000 0.891 76 G HN 0.564 nan 8.290 nan 0.000 0.485 77 I N 1.007 121.723 120.570 0.243 0.000 2.619 77 I HA 0.563 4.736 4.170 0.004 0.000 0.292 77 I C -1.143 175.085 176.117 0.186 0.000 1.100 77 I CA -1.148 60.245 61.300 0.155 0.000 1.043 77 I CB 2.075 40.106 38.000 0.051 0.000 1.239 77 I HN 0.305 nan 8.210 nan 0.000 0.420 78 I N 7.754 128.395 120.570 0.117 0.000 2.447 78 I HA 0.366 4.539 4.170 0.004 0.000 0.287 78 I C -0.954 175.163 176.117 -0.000 0.000 1.023 78 I CA -0.633 60.722 61.300 0.091 0.000 1.083 78 I CB 1.859 39.904 38.000 0.074 0.000 1.245 78 I HN 0.331 nan 8.210 nan 0.000 0.434 79 L N 5.211 126.404 121.223 -0.050 0.000 2.275 79 L HA 0.480 4.823 4.340 0.004 0.000 0.288 79 L C 0.135 177.031 176.870 0.043 0.000 1.046 79 L CA -0.085 54.651 54.840 -0.174 0.000 0.805 79 L CB 1.548 43.309 42.059 -0.497 0.000 1.193 79 L HN 0.549 nan 8.230 nan 0.000 0.426 80 S N 1.456 117.240 115.700 0.140 0.000 2.542 80 S HA 0.854 5.326 4.470 0.004 0.000 0.293 80 S C 0.123 174.864 174.600 0.236 0.000 1.089 80 S CA 0.368 58.670 58.200 0.172 0.000 0.961 80 S CB 1.686 64.946 63.200 0.100 0.000 1.062 80 S HN 1.021 nan 8.310 nan 0.000 0.483 81 G N 2.348 111.250 108.800 0.169 0.000 2.569 81 G HA2 -0.056 3.907 3.960 0.004 0.000 0.259 81 G HA3 -0.056 3.907 3.960 0.004 0.000 0.259 81 G C 0.361 175.325 174.900 0.106 0.000 1.263 81 G CA -0.268 44.903 45.100 0.118 0.000 0.928 81 G HN 1.407 nan 8.290 nan 0.000 0.572 82 G N 0.617 109.427 108.800 0.017 0.000 2.483 82 G HA2 0.558 4.521 3.960 0.004 0.000 0.248 82 G HA3 0.558 4.521 3.960 0.004 0.000 0.248 82 G C -1.935 172.757 174.900 -0.347 0.000 1.248 82 G CA 0.083 45.133 45.100 -0.084 0.000 0.838 82 G HN 0.621 nan 8.290 nan 0.000 0.566 83 P HA 0.357 nan 4.420 nan 0.000 0.270 83 P C -0.366 176.497 177.300 -0.729 0.000 1.223 83 P CA 0.134 62.450 63.100 -1.308 0.000 0.785 83 P CB 1.016 32.229 31.700 -0.813 0.000 0.923 84 A N 2.425 124.849 122.820 -0.660 0.000 2.459 84 A HA 0.613 4.935 4.320 0.004 0.000 0.296 84 A C -2.851 174.839 177.584 0.176 0.000 1.039 84 A CA -1.772 50.196 52.037 -0.114 0.000 0.698 84 A CB 0.895 19.828 19.000 -0.112 0.000 1.261 84 A HN 0.278 nan 8.150 nan 0.000 0.405 85 P HA 0.350 nan 4.420 nan 0.000 0.263 85 P C 1.040 178.531 177.300 0.318 0.000 1.195 85 P CA 1.889 65.102 63.100 0.188 0.000 0.762 85 P CB 0.778 32.561 31.700 0.137 0.000 0.799 86 G N 2.632 111.560 108.800 0.212 0.000 2.229 86 G HA2 -0.179 3.784 3.960 0.004 0.000 0.189 86 G HA3 -0.179 3.784 3.960 0.004 0.000 0.189 86 G C 1.267 176.087 174.900 -0.133 0.000 1.000 86 G CA 0.080 45.205 45.100 0.042 0.000 0.663 86 G HN 0.663 nan 8.290 nan 0.000 0.493 87 G N 0.071 108.956 108.800 0.142 0.000 2.469 87 G HA2 -0.192 3.771 3.960 0.004 0.000 0.220 87 G HA3 -0.192 3.771 3.960 0.004 0.000 0.220 87 G C 1.168 176.036 174.900 -0.053 0.000 1.136 87 G CA 1.738 46.871 45.100 0.054 0.000 0.759 87 G HN 0.693 nan 8.290 nan 0.000 0.562 88 H N -0.312 118.785 119.070 0.045 0.000 2.457 88 H HA 0.009 4.567 4.556 0.004 0.000 0.294 88 H C 2.447 177.798 175.328 0.040 0.000 1.064 88 H CA 0.746 56.808 56.048 0.024 0.000 1.330 88 H CB 0.205 30.040 29.762 0.122 0.000 1.395 88 H HN 0.259 nan 8.280 nan 0.000 0.541 89 N N 0.016 118.811 118.700 0.159 0.000 2.331 89 N HA -0.096 4.646 4.740 0.004 0.000 0.180 89 N C 1.827 177.366 175.510 0.048 0.000 1.019 89 N CA 0.394 53.545 53.050 0.168 0.000 0.881 89 N CB -0.065 38.538 38.487 0.194 0.000 0.972 89 N HN 0.101 nan 8.380 nan 0.000 0.435 90 V N 1.119 120.962 119.914 -0.117 0.000 2.255 90 V HA -0.205 3.917 4.120 0.004 0.000 0.247 90 V C 2.074 178.113 176.094 -0.091 0.000 1.051 90 V CA 1.364 63.562 62.300 -0.169 0.000 1.018 90 V CB -0.452 31.230 31.823 -0.236 0.000 0.641 90 V HN 0.243 nan 8.190 nan 0.000 0.445 91 I N 1.082 121.624 120.570 -0.046 0.000 2.226 91 I HA -0.234 3.938 4.170 0.004 0.000 0.245 91 I C 2.659 178.787 176.117 0.019 0.000 1.100 91 I CA 1.869 63.154 61.300 -0.026 0.000 1.374 91 I CB -0.499 37.478 38.000 -0.038 0.000 1.057 91 I HN 0.478 nan 8.210 nan 0.000 0.413 92 S N 0.601 116.344 115.700 0.072 0.000 2.423 92 S HA -0.068 4.405 4.470 0.004 0.000 0.231 92 S C 2.080 176.756 174.600 0.127 0.000 1.014 92 S CA 0.939 59.238 58.200 0.166 0.000 0.965 92 S CB -0.921 62.435 63.200 0.261 0.000 0.785 92 S HN 0.483 nan 8.310 nan 0.000 0.495 93 G N 1.279 109.973 108.800 -0.177 0.000 2.408 93 G HA2 -0.016 3.947 3.960 0.004 0.000 0.215 93 G HA3 -0.016 3.947 3.960 0.004 0.000 0.215 93 G C 1.395 176.120 174.900 -0.291 0.000 1.156 93 G CA 0.726 45.466 45.100 -0.600 0.000 0.793 93 G HN 0.456 nan 8.290 nan 0.000 0.535 94 V N 0.487 120.295 119.914 -0.177 0.000 2.287 94 V HA -0.162 3.960 4.120 0.004 0.000 0.248 94 V C 2.316 178.328 176.094 -0.136 0.000 1.053 94 V CA 1.927 64.124 62.300 -0.171 0.000 1.027 94 V CB -0.678 31.084 31.823 -0.100 0.000 0.646 94 V HN 0.361 nan 8.190 nan 0.000 0.447 95 F N 1.456 121.314 119.950 -0.153 0.000 2.075 95 F HA -0.209 4.320 4.527 0.004 0.000 0.297 95 F C 2.203 177.955 175.800 -0.080 0.000 1.113 95 F CA 2.198 60.132 58.000 -0.109 0.000 1.218 95 F CB -0.367 38.595 39.000 -0.062 0.000 0.984 95 F HN 0.200 nan 8.300 nan 0.000 0.472 96 D N 0.264 120.740 120.400 0.126 0.000 2.178 96 D HA -0.152 4.491 4.640 0.004 0.000 0.201 96 D C 2.280 178.542 176.300 -0.063 0.000 0.980 96 D CA 1.386 55.462 54.000 0.127 0.000 0.842 96 D CB -0.561 40.479 40.800 0.399 0.000 0.948 96 D HN 0.391 nan 8.370 nan 0.000 0.472 97 A N 0.790 123.373 122.820 -0.396 0.000 1.897 97 A HA -0.068 4.255 4.320 0.004 0.000 0.215 97 A C 2.277 179.682 177.584 -0.298 0.000 1.181 97 A CA 1.124 52.757 52.037 -0.672 0.000 0.620 97 A CB -0.729 17.514 19.000 -1.261 0.000 0.821 97 A HN 0.393 nan 8.150 nan 0.000 0.443 98 I N -3.757 116.617 120.570 -0.327 0.000 2.546 98 I HA -0.102 4.070 4.170 0.004 0.000 0.255 98 I C 1.844 177.868 176.117 -0.156 0.000 1.163 98 I CA 1.381 62.543 61.300 -0.229 0.000 1.457 98 I CB -0.255 37.577 38.000 -0.281 0.000 1.092 98 I HN -0.071 nan 8.210 nan 0.000 0.434 99 K N 1.869 122.095 120.400 -0.289 0.000 2.062 99 K HA -0.124 4.199 4.320 0.004 0.000 0.205 99 K C 2.090 178.645 176.600 -0.074 0.000 1.051 99 K CA 1.458 57.591 56.287 -0.257 0.000 0.941 99 K CB -0.296 31.964 32.500 -0.400 0.000 0.719 99 K HN 0.335 nan 8.250 nan 0.000 0.440 100 K N 0.761 121.175 120.400 0.023 0.000 2.009 100 K HA -0.167 4.156 4.320 0.004 0.000 0.210 100 K C 2.050 178.773 176.600 0.205 0.000 1.049 100 K CA 1.364 57.729 56.287 0.129 0.000 0.929 100 K CB -0.506 32.137 32.500 0.238 0.000 0.714 100 K HN 0.029 nan 8.250 nan 0.000 0.440 101 F N 0.669 120.731 119.950 0.187 0.000 2.069 101 F HA -0.067 4.462 4.527 0.004 0.000 0.298 101 F C 0.201 176.018 175.800 0.029 0.000 1.113 101 F CA 1.437 59.533 58.000 0.159 0.000 1.214 101 F CB 0.109 39.064 39.000 -0.075 0.000 0.978 101 F HN 0.098 nan 8.300 nan 0.000 0.474 102 N N -0.504 118.061 118.700 -0.224 0.000 2.616 102 N HA 0.182 4.925 4.740 0.004 0.000 0.281 102 N C -2.437 172.981 175.510 -0.152 0.000 1.145 102 N CA -1.668 51.187 53.050 -0.325 0.000 0.919 102 N CB 1.546 39.735 38.487 -0.497 0.000 1.509 102 N HN -0.154 nan 8.380 nan 0.000 0.537 103 P HA -0.043 nan 4.420 nan 0.000 0.228 103 P C 0.263 177.497 177.300 -0.109 0.000 1.151 103 P CA 0.869 63.898 63.100 -0.117 0.000 0.770 103 P CB 0.433 32.082 31.700 -0.085 0.000 0.786 104 N N -0.526 118.116 118.700 -0.096 0.000 2.398 104 N HA 0.033 4.775 4.740 0.004 0.000 0.188 104 N C 0.198 175.666 175.510 -0.071 0.000 1.122 104 N CA 0.291 53.299 53.050 -0.069 0.000 0.866 104 N CB -0.016 38.441 38.487 -0.050 0.000 0.970 104 N HN 0.092 nan 8.380 nan 0.000 0.462 105 S N 0.983 116.623 115.700 -0.099 0.000 2.564 105 S HA 0.206 4.678 4.470 0.004 0.000 0.278 105 S C 0.424 174.917 174.600 -0.178 0.000 1.333 105 S CA 0.019 58.152 58.200 -0.112 0.000 1.048 105 S CB 1.342 64.476 63.200 -0.110 0.000 0.900 105 S HN 0.090 nan 8.310 nan 0.000 0.505 106 K N 1.434 121.724 120.400 -0.183 0.000 2.259 106 K HA 0.537 4.860 4.320 0.004 0.000 0.252 106 K C -1.331 175.007 176.600 -0.437 0.000 0.936 106 K CA -0.810 55.274 56.287 -0.337 0.000 0.810 106 K CB 1.639 33.893 32.500 -0.409 0.000 1.143 106 K HN 0.304 nan 8.250 nan 0.000 0.427 107 L N 3.632 124.571 121.223 -0.473 0.000 2.333 107 L HA 0.526 4.868 4.340 0.004 0.000 0.280 107 L C -1.705 174.843 176.870 -0.537 0.000 1.004 107 L CA -0.204 54.435 54.840 -0.335 0.000 0.820 107 L CB 0.617 42.657 42.059 -0.032 0.000 1.247 107 L HN 0.467 nan 8.230 nan 0.000 0.416 108 F N 3.269 123.169 119.950 -0.082 0.000 2.449 108 F HA 0.642 5.171 4.527 0.003 0.000 0.342 108 F C 0.933 176.582 175.800 -0.252 0.000 1.127 108 F CA -0.697 57.186 58.000 -0.194 0.000 0.975 108 F CB 2.034 40.860 39.000 -0.290 0.000 1.146 108 F HN 0.604 nan 8.300 nan 0.000 0.444 109 G N 3.653 112.409 108.800 -0.072 0.000 2.329 109 G HA2 0.471 4.433 3.960 0.004 0.000 0.309 109 G HA3 0.471 4.433 3.960 0.004 0.000 0.309 109 G C -1.005 173.818 174.900 -0.127 0.000 1.110 109 G CA -0.325 44.728 45.100 -0.079 0.000 0.923 109 G HN 0.440 nan 8.290 nan 0.000 0.430 110 F N 1.356 121.336 119.950 0.049 0.000 2.443 110 F HA 0.289 4.819 4.527 0.004 0.000 0.353 110 F C 1.153 176.965 175.800 0.021 0.000 1.101 110 F CA -0.030 57.992 58.000 0.037 0.000 1.226 110 F CB 1.433 40.453 39.000 0.033 0.000 1.140 110 F HN 0.175 nan 8.300 nan 0.000 0.557 111 K N 1.215 121.741 120.400 0.210 0.000 2.143 111 K HA 0.446 4.768 4.320 0.004 0.000 0.272 111 K C 0.667 177.338 176.600 0.119 0.000 1.001 111 K CA 0.065 56.425 56.287 0.122 0.000 0.915 111 K CB 1.262 33.815 32.500 0.089 0.000 1.047 111 K HN 0.875 nan 8.250 nan 0.000 0.458 112 G N 1.678 110.538 108.800 0.099 0.000 2.249 112 G HA2 -0.160 3.803 3.960 0.004 0.000 0.273 112 G HA3 -0.160 3.803 3.960 0.004 0.000 0.273 112 G C 0.556 175.509 174.900 0.088 0.000 1.036 112 G CA 0.430 45.586 45.100 0.093 0.000 0.824 112 G HN 1.207 nan 8.290 nan 0.000 0.504 113 G N -1.443 107.413 108.800 0.093 0.000 2.568 113 G HA2 0.064 4.027 3.960 0.004 0.000 0.222 113 G HA3 0.064 4.027 3.960 0.004 0.000 0.222 113 G C -0.837 174.083 174.900 0.033 0.000 1.321 113 G CA 0.313 45.458 45.100 0.075 0.000 0.893 113 G HN 0.636 nan 8.290 nan 0.000 0.569 114 P HA -0.004 nan 4.420 nan 0.000 0.218 114 P C 2.245 179.470 177.300 -0.124 0.000 1.148 114 P CA 1.304 64.352 63.100 -0.087 0.000 0.822 114 P CB 0.006 31.656 31.700 -0.083 0.000 0.784 115 L N 0.074 121.250 121.223 -0.078 0.000 2.081 115 L HA -0.092 4.250 4.340 0.004 0.000 0.212 115 L C 2.283 179.130 176.870 -0.039 0.000 1.080 115 L CA 2.348 57.143 54.840 -0.075 0.000 0.754 115 L CB -1.636 40.402 42.059 -0.036 0.000 0.893 115 L HN -0.021 nan 8.230 nan 0.000 0.433 116 G N -0.571 108.238 108.800 0.014 0.000 2.450 116 G HA2 -0.307 3.655 3.960 0.004 0.000 0.220 116 G HA3 -0.307 3.655 3.960 0.004 0.000 0.220 116 G C 1.567 176.496 174.900 0.048 0.000 1.130 116 G CA 1.050 46.217 45.100 0.111 0.000 0.760 116 G HN 0.436 nan 8.290 nan 0.000 0.557 117 L N 0.375 121.415 121.223 -0.304 0.000 2.044 117 L HA 0.173 4.515 4.340 0.004 0.000 0.205 117 L C 2.678 179.375 176.870 -0.287 0.000 1.075 117 L CA 1.285 55.686 54.840 -0.732 0.000 0.747 117 L CB -0.452 41.151 42.059 -0.760 0.000 0.903 117 L HN 0.195 nan 8.230 nan 0.000 0.435 118 L N -0.658 120.455 121.223 -0.183 0.000 2.131 118 L HA -0.165 4.177 4.340 0.004 0.000 0.210 118 L C 1.708 178.572 176.870 -0.010 0.000 1.092 118 L CA 1.322 56.103 54.840 -0.098 0.000 0.759 118 L CB -0.485 41.488 42.059 -0.144 0.000 0.903 118 L HN 0.389 nan 8.230 nan 0.000 0.435 119 E N -0.417 119.790 120.200 0.011 0.000 2.465 119 E HA 0.010 4.363 4.350 0.004 0.000 0.195 119 E C -0.099 176.563 176.600 0.103 0.000 1.028 119 E CA -0.198 56.235 56.400 0.054 0.000 0.899 119 E CB 0.053 29.778 29.700 0.043 0.000 1.032 119 E HN 0.364 nan 8.360 nan 0.000 0.468 120 N N 2.243 121.030 118.700 0.145 0.000 2.707 120 N HA -0.193 4.550 4.740 0.004 0.000 0.253 120 N C -1.083 174.549 175.510 0.203 0.000 0.998 120 N CA 0.117 53.305 53.050 0.231 0.000 0.751 120 N CB -0.332 38.264 38.487 0.183 0.000 0.920 120 N HN 0.086 nan 8.380 nan 0.000 0.539 121 D N 1.058 121.601 120.400 0.238 0.000 2.454 121 D HA 0.333 4.976 4.640 0.004 0.000 0.225 121 D C -0.643 175.759 176.300 0.169 0.000 1.081 121 D CA -0.251 53.845 54.000 0.161 0.000 0.864 121 D CB 0.685 41.560 40.800 0.126 0.000 1.040 121 D HN 0.438 nan 8.370 nan 0.000 0.517 122 K N 1.852 122.269 120.400 0.028 0.000 2.495 122 K HA 0.726 5.049 4.320 0.004 0.000 0.268 122 K C -0.904 175.657 176.600 -0.065 0.000 1.008 122 K CA -0.943 55.272 56.287 -0.119 0.000 0.882 122 K CB 0.943 33.122 32.500 -0.535 0.000 1.443 122 K HN 0.276 nan 8.250 nan 0.000 0.447 123 I N -3.093 117.445 120.570 -0.053 0.000 2.730 123 I HA 0.515 4.688 4.170 0.004 0.000 0.298 123 I C -0.752 175.408 176.117 0.072 0.000 1.089 123 I CA -0.993 60.314 61.300 0.012 0.000 1.041 123 I CB 2.342 40.340 38.000 -0.003 0.000 1.235 123 I HN 0.785 nan 8.210 nan 0.000 0.423 124 E N 5.214 125.491 120.200 0.128 0.000 2.290 124 E HA 0.299 4.652 4.350 0.004 0.000 0.277 124 E C -1.200 175.350 176.600 -0.084 0.000 1.035 124 E CA -0.569 55.848 56.400 0.028 0.000 0.873 124 E CB 0.892 30.613 29.700 0.035 0.000 1.029 124 E HN 0.623 nan 8.360 nan 0.000 0.419 125 L N 5.777 126.907 121.223 -0.155 0.000 2.295 125 L HA 0.220 4.563 4.340 0.004 0.000 0.288 125 L C 0.697 177.463 176.870 -0.173 0.000 1.079 125 L CA -0.553 54.189 54.840 -0.163 0.000 0.830 125 L CB 0.386 42.345 42.059 -0.167 0.000 1.200 125 L HN 0.610 nan 8.230 nan 0.000 0.438 126 T N -2.274 112.170 114.554 -0.184 0.000 2.884 126 T HA 0.188 4.541 4.350 0.004 0.000 0.277 126 T C 0.886 175.365 174.700 -0.367 0.000 0.976 126 T CA -0.690 61.331 62.100 -0.130 0.000 0.956 126 T CB 1.891 70.731 68.868 -0.047 0.000 1.113 126 T HN 0.607 nan 8.240 nan 0.000 0.554 127 E N 0.122 120.232 120.200 -0.149 0.000 2.106 127 E HA -0.151 4.202 4.350 0.004 0.000 0.192 127 E C 2.103 178.607 176.600 -0.160 0.000 0.984 127 E CA 1.441 57.730 56.400 -0.184 0.000 0.806 127 E CB -0.210 29.587 29.700 0.162 0.000 0.750 127 E HN 0.750 nan 8.360 nan 0.000 0.458 128 S N 0.142 115.789 115.700 -0.088 0.000 2.414 128 S HA -0.115 4.358 4.470 0.004 0.000 0.227 128 S C 1.977 176.536 174.600 -0.069 0.000 1.022 128 S CA 0.553 58.716 58.200 -0.060 0.000 0.958 128 S CB -0.264 62.918 63.200 -0.031 0.000 0.797 128 S HN 0.248 nan 8.310 nan 0.000 0.493 129 L N 1.955 123.129 121.223 -0.082 0.000 2.005 129 L HA 0.075 4.417 4.340 0.004 0.000 0.207 129 L C 2.309 179.187 176.870 0.014 0.000 1.072 129 L CA 1.551 56.380 54.840 -0.019 0.000 0.744 129 L CB -0.669 41.366 42.059 -0.039 0.000 0.895 129 L HN 0.240 nan 8.230 nan 0.000 0.433 130 I N -0.054 120.410 120.570 -0.178 0.000 2.248 130 I HA -0.335 3.837 4.170 0.004 0.000 0.248 130 I C 2.233 178.320 176.117 -0.050 0.000 1.107 130 I CA 1.528 62.714 61.300 -0.189 0.000 1.373 130 I CB -1.404 36.273 38.000 -0.538 0.000 1.055 130 I HN 0.437 nan 8.210 nan 0.000 0.418 131 N N 1.174 119.830 118.700 -0.073 0.000 2.120 131 N HA -0.163 4.580 4.740 0.004 0.000 0.188 131 N C 1.948 177.438 175.510 -0.033 0.000 1.024 131 N CA 1.815 54.845 53.050 -0.032 0.000 0.852 131 N CB -0.087 38.378 38.487 -0.037 0.000 1.003 131 N HN 0.416 nan 8.380 nan 0.000 0.424 132 S N -1.684 113.966 115.700 -0.083 0.000 2.515 132 S HA -0.053 4.420 4.470 0.004 0.000 0.231 132 S C 1.327 175.722 174.600 -0.341 0.000 0.987 132 S CA 0.527 58.598 58.200 -0.214 0.000 0.936 132 S CB -0.478 62.537 63.200 -0.308 0.000 0.766 132 S HN 0.413 nan 8.310 nan 0.000 0.528 133 Y N 1.243 121.484 120.300 -0.099 0.000 2.449 133 Y HA 0.386 4.938 4.550 0.004 0.000 0.254 133 Y C 0.966 176.871 175.900 0.008 0.000 1.140 133 Y CA -0.844 57.172 58.100 -0.140 0.000 1.272 133 Y CB 0.124 38.330 38.460 -0.423 0.000 1.114 133 Y HN 0.042 nan 8.280 nan 0.000 0.525 134 R N 2.447 123.036 120.500 0.148 0.000 2.480 134 R HA -0.085 4.258 4.340 0.004 0.000 0.303 134 R C 0.154 176.573 176.300 0.199 0.000 0.985 134 R CA 0.703 56.905 56.100 0.169 0.000 1.051 134 R CB -0.147 30.223 30.300 0.117 0.000 0.935 134 R HN 0.416 nan 8.270 nan 0.000 0.410 135 N N -0.978 117.868 118.700 0.243 0.000 2.909 135 N HA -0.172 4.570 4.740 0.004 0.000 0.242 135 N C -0.070 175.640 175.510 0.333 0.000 0.975 135 N CA 1.827 55.032 53.050 0.259 0.000 0.921 135 N CB -1.453 37.164 38.487 0.217 0.000 1.112 135 N HN 0.778 nan 8.380 nan 0.000 0.581 136 T N -2.339 112.413 114.554 0.329 0.000 2.899 136 T HA 0.631 4.984 4.350 0.004 0.000 0.284 136 T C 1.122 175.895 174.700 0.122 0.000 1.004 136 T CA -0.075 62.167 62.100 0.237 0.000 1.043 136 T CB 2.121 71.127 68.868 0.231 0.000 1.013 136 T HN 0.251 nan 8.240 nan 0.000 0.518 137 G N -0.780 107.880 108.800 -0.234 0.000 2.621 137 G HA2 0.570 4.533 3.960 0.004 0.000 0.271 137 G HA3 0.570 4.533 3.960 0.004 0.000 0.271 137 G C 0.516 175.364 174.900 -0.086 0.000 1.236 137 G CA -0.248 44.754 45.100 -0.163 0.000 0.958 137 G HN 1.762 nan 8.290 nan 0.000 0.512 138 G N -1.991 106.744 108.800 -0.109 0.000 2.707 138 G HA2 -0.078 3.884 3.960 0.004 0.000 0.686 138 G HA3 -0.078 3.884 3.960 0.004 0.000 0.686 138 G C -0.105 174.768 174.900 -0.046 0.000 1.315 138 G CA -0.194 44.883 45.100 -0.038 0.000 0.832 138 G HN 0.798 nan 8.290 nan 0.000 0.573 139 F N 0.500 120.378 119.950 -0.119 0.000 2.698 139 F HA 0.160 4.690 4.527 0.005 0.000 0.304 139 F C 2.047 177.938 175.800 0.152 0.000 1.108 139 F CA 0.098 58.075 58.000 -0.038 0.000 1.263 139 F CB 0.586 39.591 39.000 0.008 0.000 1.013 139 F HN 0.609 nan 8.300 nan 0.000 0.532 140 D N 1.016 121.668 120.400 0.420 0.000 2.371 140 D HA -0.169 4.474 4.640 0.004 0.000 0.221 140 D C 2.006 178.366 176.300 0.100 0.000 0.986 140 D CA 0.453 54.617 54.000 0.272 0.000 0.899 140 D CB -0.182 40.782 40.800 0.274 0.000 0.902 140 D HN 0.422 nan 8.370 nan 0.000 0.530 141 I N 1.009 121.494 120.570 -0.140 0.000 2.208 141 I HA -0.283 3.890 4.170 0.004 0.000 0.245 141 I C 1.809 177.794 176.117 -0.220 0.000 1.097 141 I CA 1.572 62.494 61.300 -0.629 0.000 1.363 141 I CB 0.285 37.655 38.000 -1.050 0.000 1.051 141 I HN 0.088 nan 8.210 nan 0.000 0.413 142 V N -3.071 116.795 119.914 -0.080 0.000 3.382 142 V HA 0.364 4.487 4.120 0.004 0.000 0.296 142 V C 0.480 176.605 176.094 0.051 0.000 1.529 142 V CA 0.224 62.515 62.300 -0.015 0.000 1.048 142 V CB -0.920 30.892 31.823 -0.018 0.000 0.878 142 V HN 0.598 nan 8.190 nan 0.000 0.442 143 S N 1.107 116.862 115.700 0.092 0.000 3.795 143 S HA -0.044 4.429 4.470 0.004 0.000 0.682 143 S C -0.094 174.603 174.600 0.161 0.000 1.792 143 S CA 0.588 58.875 58.200 0.145 0.000 1.892 143 S CB -1.742 61.528 63.200 0.117 0.000 0.343 143 S HN 2.634 nan 8.310 nan 0.000 1.341 144 S N 0.877 116.697 115.700 0.200 0.000 2.732 144 S HA 1.013 5.485 4.470 0.004 0.000 0.293 144 S C 0.181 174.873 174.600 0.154 0.000 1.159 144 S CA -0.140 58.185 58.200 0.208 0.000 0.847 144 S CB 1.189 64.615 63.200 0.377 0.000 1.169 144 S HN 2.571 nan 8.310 nan 0.000 0.501 145 G N -0.572 108.312 108.800 0.141 0.000 2.600 145 G HA2 0.575 4.538 3.960 0.004 0.000 0.293 145 G HA3 0.575 4.538 3.960 0.004 0.000 0.293 145 G C -1.220 173.751 174.900 0.119 0.000 1.408 145 G CA -0.933 44.234 45.100 0.111 0.000 0.782 145 G HN 0.621 nan 8.290 nan 0.000 0.482 146 R N -0.299 120.270 120.500 0.115 0.000 2.662 146 R HA 0.259 4.601 4.340 0.004 0.000 0.396 146 R C 0.055 176.448 176.300 0.155 0.000 1.096 146 R CA -0.243 55.957 56.100 0.167 0.000 1.081 146 R CB 0.902 31.309 30.300 0.179 0.000 1.382 146 R HN 0.442 nan 8.270 nan 0.000 0.580 147 T N 1.748 116.337 114.554 0.059 0.000 2.902 147 T HA -0.010 4.343 4.350 0.004 0.000 0.301 147 T C 0.078 174.711 174.700 -0.111 0.000 1.012 147 T CA 0.578 62.645 62.100 -0.054 0.000 1.151 147 T CB 0.827 69.640 68.868 -0.092 0.000 0.946 147 T HN 0.052 nan 8.240 nan 0.000 0.542 148 K N 4.410 124.638 120.400 -0.288 0.000 2.264 148 K HA 0.334 4.657 4.320 0.004 0.000 0.277 148 K C -0.369 176.108 176.600 -0.206 0.000 1.067 148 K CA -0.554 55.531 56.287 -0.337 0.000 0.900 148 K CB 0.311 32.467 32.500 -0.573 0.000 1.124 148 K HN 0.557 nan 8.250 nan 0.000 0.469 149 I N 5.071 125.535 120.570 -0.176 0.000 2.379 149 I HA 0.032 4.204 4.170 0.004 0.000 0.290 149 I C 0.718 176.821 176.117 -0.023 0.000 1.063 149 I CA 0.210 61.342 61.300 -0.280 0.000 1.351 149 I CB 0.840 38.511 38.000 -0.548 0.000 1.410 149 I HN 0.775 nan 8.210 nan 0.000 0.505 150 E N 2.626 122.916 120.200 0.150 0.000 2.905 150 E HA 0.046 4.398 4.350 0.004 0.000 0.197 150 E C 0.568 177.375 176.600 0.346 0.000 1.016 150 E CA 0.018 56.598 56.400 0.299 0.000 1.307 150 E CB 0.161 29.971 29.700 0.183 0.000 1.255 150 E HN 0.718 nan 8.360 nan 0.000 0.527 151 T N 0.309 114.982 114.554 0.198 0.000 2.898 151 T HA 0.041 4.394 4.350 0.004 0.000 0.301 151 T C 1.036 175.806 174.700 0.116 0.000 1.049 151 T CA -0.151 61.976 62.100 0.045 0.000 1.095 151 T CB 1.726 70.460 68.868 -0.224 0.000 0.976 151 T HN -0.016 nan 8.240 nan 0.000 0.539 152 E N 0.628 120.873 120.200 0.076 0.000 2.130 152 E HA -0.202 4.150 4.350 0.004 0.000 0.196 152 E C 1.972 178.615 176.600 0.071 0.000 0.998 152 E CA 1.613 58.075 56.400 0.102 0.000 0.806 152 E CB -0.272 29.477 29.700 0.081 0.000 0.738 152 E HN 0.722 nan 8.360 nan 0.000 0.459 153 E N -0.429 119.757 120.200 -0.023 0.000 2.072 153 E HA -0.170 4.183 4.350 0.004 0.000 0.191 153 E C 2.111 178.700 176.600 -0.019 0.000 0.985 153 E CA 1.195 57.567 56.400 -0.046 0.000 0.801 153 E CB -0.388 29.239 29.700 -0.122 0.000 0.750 153 E HN 0.632 nan 8.360 nan 0.000 0.452 154 H N -1.238 117.791 119.070 -0.069 0.000 2.352 154 H HA -0.138 4.420 4.556 0.004 0.000 0.299 154 H C 1.823 176.978 175.328 -0.289 0.000 1.097 154 H CA 1.316 57.252 56.048 -0.188 0.000 1.311 154 H CB -0.024 29.575 29.762 -0.272 0.000 1.377 154 H HN 0.196 nan 8.280 nan 0.000 0.504 155 Y N 0.459 120.679 120.300 -0.134 0.000 2.263 155 Y HA -0.166 4.386 4.550 0.004 0.000 0.292 155 Y C 2.478 178.243 175.900 -0.225 0.000 1.130 155 Y CA 0.454 58.268 58.100 -0.477 0.000 1.179 155 Y CB -0.028 37.685 38.460 -1.244 0.000 0.998 155 Y HN 0.232 nan 8.280 nan 0.000 0.532 156 N N 0.604 119.381 118.700 0.129 0.000 2.036 156 N HA -0.223 4.520 4.740 0.004 0.000 0.195 156 N C 1.835 177.479 175.510 0.224 0.000 1.037 156 N CA 1.579 54.781 53.050 0.254 0.000 0.855 156 N CB -0.273 38.319 38.487 0.175 0.000 1.033 156 N HN 0.232 nan 8.380 nan 0.000 0.423 157 K N 0.882 121.365 120.400 0.139 0.000 2.009 157 K HA -0.046 4.276 4.320 0.004 0.000 0.210 157 K C 1.976 178.675 176.600 0.165 0.000 1.049 157 K CA 1.468 57.840 56.287 0.141 0.000 0.929 157 K CB -0.446 32.103 32.500 0.082 0.000 0.714 157 K HN 0.182 nan 8.250 nan 0.000 0.440 158 A N 0.624 123.499 122.820 0.092 0.000 1.917 158 A HA -0.189 4.134 4.320 0.004 0.000 0.219 158 A C 2.046 179.800 177.584 0.284 0.000 1.182 158 A CA 1.704 53.802 52.037 0.102 0.000 0.633 158 A CB -0.779 18.218 19.000 -0.005 0.000 0.819 158 A HN 0.348 nan 8.150 nan 0.000 0.448 159 L N -1.462 119.999 121.223 0.397 0.000 2.017 159 L HA -0.084 4.258 4.340 0.004 0.000 0.208 159 L C 2.205 179.173 176.870 0.165 0.000 1.073 159 L CA 2.302 57.332 54.840 0.317 0.000 0.745 159 L CB -1.179 41.141 42.059 0.435 0.000 0.894 159 L HN 0.450 nan 8.230 nan 0.000 0.432 160 F N -0.649 119.358 119.950 0.095 0.000 2.095 160 F HA -0.219 4.311 4.527 0.004 0.000 0.298 160 F C 2.219 178.046 175.800 0.045 0.000 1.104 160 F CA 2.093 60.125 58.000 0.054 0.000 1.232 160 F CB -0.468 38.564 39.000 0.053 0.000 0.987 160 F HN -0.066 nan 8.300 nan 0.000 0.475 161 V N 0.602 120.590 119.914 0.123 0.000 2.343 161 V HA -0.312 3.810 4.120 0.004 0.000 0.247 161 V C 2.752 178.839 176.094 -0.012 0.000 1.051 161 V CA 1.787 64.113 62.300 0.042 0.000 1.036 161 V CB -1.633 30.261 31.823 0.118 0.000 0.654 161 V HN 0.504 nan 8.190 nan 0.000 0.451 162 A N -0.556 122.282 122.820 0.029 0.000 1.902 162 A HA -0.266 4.056 4.320 0.004 0.000 0.217 162 A C 2.353 179.901 177.584 -0.060 0.000 1.181 162 A CA 2.238 54.302 52.037 0.046 0.000 0.623 162 A CB -0.429 18.628 19.000 0.095 0.000 0.818 162 A HN 0.511 nan 8.150 nan 0.000 0.443 163 K N -0.819 119.490 120.400 -0.152 0.000 2.076 163 K HA -0.079 4.244 4.320 0.004 0.000 0.204 163 K C 2.081 178.541 176.600 -0.234 0.000 1.051 163 K CA 1.139 57.313 56.287 -0.188 0.000 0.949 163 K CB -0.091 32.291 32.500 -0.198 0.000 0.726 163 K HN 0.604 nan 8.250 nan 0.000 0.443 164 E N 0.463 120.434 120.200 -0.382 0.000 2.204 164 E HA -0.150 4.203 4.350 0.004 0.000 0.195 164 E C 0.839 177.307 176.600 -0.219 0.000 0.990 164 E CA 0.779 56.955 56.400 -0.373 0.000 0.821 164 E CB 0.173 29.529 29.700 -0.572 0.000 0.750 164 E HN 0.266 nan 8.360 nan 0.000 0.477 165 N N 0.919 119.512 118.700 -0.178 0.000 2.322 165 N HA -0.005 4.737 4.740 0.004 0.000 0.194 165 N C -0.624 174.799 175.510 -0.145 0.000 1.126 165 N CA 0.265 53.196 53.050 -0.198 0.000 0.845 165 N CB 0.085 38.451 38.487 -0.201 0.000 0.976 165 N HN 0.218 nan 8.380 nan 0.000 0.475 166 N N 0.295 118.939 118.700 -0.092 0.000 2.721 166 N HA -0.177 4.565 4.740 0.004 0.000 0.249 166 N C -0.974 174.545 175.510 0.015 0.000 1.072 166 N CA 0.160 53.189 53.050 -0.035 0.000 0.710 166 N CB -1.344 37.132 38.487 -0.017 0.000 0.993 166 N HN 0.281 nan 8.380 nan 0.000 0.547 167 L N 0.401 121.637 121.223 0.022 0.000 2.313 167 L HA 0.151 4.494 4.340 0.004 0.000 0.282 167 L C 1.390 178.303 176.870 0.071 0.000 1.092 167 L CA -0.168 54.719 54.840 0.077 0.000 0.831 167 L CB 0.704 42.840 42.059 0.128 0.000 1.159 167 L HN 0.217 nan 8.230 nan 0.000 0.442 168 N N 1.922 120.661 118.700 0.065 0.000 2.171 168 N HA 0.043 4.785 4.740 0.004 0.000 0.184 168 N C 0.148 175.717 175.510 0.098 0.000 1.021 168 N CA 0.982 54.078 53.050 0.077 0.000 0.854 168 N CB 0.166 38.621 38.487 -0.053 0.000 0.994 168 N HN 0.722 nan 8.380 nan 0.000 0.426 169 A N -0.131 122.735 122.820 0.076 0.000 2.572 169 A HA 0.668 4.990 4.320 0.004 0.000 0.295 169 A C -1.583 176.086 177.584 0.141 0.000 1.072 169 A CA -0.588 51.512 52.037 0.105 0.000 0.691 169 A CB 1.214 20.229 19.000 0.024 0.000 1.291 169 A HN 0.029 nan 8.150 nan 0.000 0.404 170 I N 1.764 122.438 120.570 0.174 0.000 2.406 170 I HA 0.403 4.575 4.170 0.004 0.000 0.290 170 I C -0.882 175.306 176.117 0.118 0.000 0.999 170 I CA -0.298 61.107 61.300 0.175 0.000 1.124 170 I CB 1.734 39.855 38.000 0.202 0.000 1.289 170 I HN 0.486 nan 8.210 nan 0.000 0.441 171 I N 7.235 127.865 120.570 0.099 0.000 2.330 171 I HA 0.394 4.567 4.170 0.004 0.000 0.289 171 I C -0.378 175.777 176.117 0.064 0.000 1.001 171 I CA -0.342 60.997 61.300 0.065 0.000 1.193 171 I CB 1.169 39.187 38.000 0.030 0.000 1.345 171 I HN 0.375 nan 8.210 nan 0.000 0.461 172 I N 7.593 128.197 120.570 0.056 0.000 2.339 172 I HA 0.385 4.557 4.170 0.004 0.000 0.290 172 I C -0.342 175.805 176.117 0.050 0.000 0.994 172 I CA -0.407 60.922 61.300 0.048 0.000 1.191 172 I CB 1.347 39.371 38.000 0.041 0.000 1.343 172 I HN 0.396 nan 8.210 nan 0.000 0.458 173 I N 6.184 126.780 120.570 0.044 0.000 2.328 173 I HA 0.696 4.868 4.170 0.004 0.000 0.287 173 I C 0.527 176.693 176.117 0.082 0.000 1.012 173 I CA -0.009 61.336 61.300 0.075 0.000 1.195 173 I CB 1.283 39.311 38.000 0.047 0.000 1.350 173 I HN 0.762 nan 8.210 nan 0.000 0.464 174 G N 3.511 112.353 108.800 0.070 0.000 2.427 174 G HA2 0.525 4.488 3.960 0.004 0.000 0.306 174 G HA3 0.525 4.488 3.960 0.004 0.000 0.306 174 G C -0.683 174.204 174.900 -0.021 0.000 1.280 174 G CA -0.141 44.988 45.100 0.048 0.000 0.837 174 G HN 0.669 nan 8.290 nan 0.000 0.482 175 G N -1.009 107.766 108.800 -0.041 0.000 2.630 175 G HA2 0.447 4.410 3.960 0.004 0.000 0.223 175 G HA3 0.447 4.410 3.960 0.004 0.000 0.223 175 G C 0.991 175.846 174.900 -0.075 0.000 1.434 175 G CA 1.025 46.082 45.100 -0.072 0.000 1.057 175 G HN 0.756 nan 8.290 nan 0.000 0.570 176 D N -0.079 120.270 120.400 -0.085 0.000 2.117 176 D HA -0.140 4.503 4.640 0.004 0.000 0.197 176 D C 1.267 177.488 176.300 -0.131 0.000 0.987 176 D CA 1.444 55.391 54.000 -0.088 0.000 0.829 176 D CB -0.470 40.285 40.800 -0.074 0.000 0.961 176 D HN 0.263 nan 8.370 nan 0.000 0.460 177 D N 0.835 121.097 120.400 -0.230 0.000 2.097 177 D HA -0.104 4.539 4.640 0.004 0.000 0.195 177 D C 2.289 178.416 176.300 -0.289 0.000 0.989 177 D CA 1.557 55.257 54.000 -0.499 0.000 0.827 177 D CB -0.200 40.018 40.800 -0.971 0.000 0.966 177 D HN 0.247 nan 8.370 nan 0.000 0.456 178 S N 0.907 116.518 115.700 -0.148 0.000 2.387 178 S HA -0.057 4.415 4.470 0.004 0.000 0.226 178 S C 1.606 176.210 174.600 0.008 0.000 1.026 178 S CA 0.500 58.688 58.200 -0.020 0.000 0.972 178 S CB -0.109 63.096 63.200 0.008 0.000 0.814 178 S HN 0.265 nan 8.310 nan 0.000 0.477 179 N N 1.045 119.737 118.700 -0.014 0.000 2.457 179 N HA 0.011 4.754 4.740 0.004 0.000 0.180 179 N C 1.391 176.908 175.510 0.012 0.000 1.050 179 N CA 0.812 53.862 53.050 -0.000 0.000 0.906 179 N CB -0.234 38.243 38.487 -0.016 0.000 0.968 179 N HN 0.346 nan 8.380 nan 0.000 0.445 180 T N 1.696 116.259 114.554 0.014 0.000 2.674 180 T HA -0.081 4.272 4.350 0.004 0.000 0.265 180 T C 1.658 176.440 174.700 0.136 0.000 1.039 180 T CA 0.977 63.117 62.100 0.066 0.000 1.150 180 T CB -0.151 68.754 68.868 0.060 0.000 0.864 180 T HN 0.238 nan 8.240 nan 0.000 0.427 181 N N 1.494 120.277 118.700 0.138 0.000 2.061 181 N HA -0.081 4.662 4.740 0.004 0.000 0.193 181 N C 2.090 177.684 175.510 0.139 0.000 1.030 181 N CA 1.544 54.686 53.050 0.155 0.000 0.856 181 N CB -0.654 37.895 38.487 0.104 0.000 1.023 181 N HN 0.436 nan 8.380 nan 0.000 0.424 182 A N 0.729 123.603 122.820 0.089 0.000 1.930 182 A HA 0.072 4.395 4.320 0.004 0.000 0.217 182 A C 2.365 180.003 177.584 0.091 0.000 1.175 182 A CA 1.835 53.912 52.037 0.067 0.000 0.627 182 A CB -0.725 18.303 19.000 0.047 0.000 0.815 182 A HN 0.336 nan 8.150 nan 0.000 0.443 183 A N 0.182 123.070 122.820 0.114 0.000 1.877 183 A HA -0.079 4.244 4.320 0.004 0.000 0.216 183 A C 2.100 179.904 177.584 0.366 0.000 1.186 183 A CA 1.566 53.696 52.037 0.154 0.000 0.620 183 A CB -0.616 18.411 19.000 0.045 0.000 0.822 183 A HN 0.494 nan 8.150 nan 0.000 0.443 184 I N -0.902 119.901 120.570 0.387 0.000 2.315 184 I HA -0.188 3.985 4.170 0.004 0.000 0.248 184 I C 2.402 178.586 176.117 0.112 0.000 1.117 184 I CA 0.927 62.415 61.300 0.313 0.000 1.404 184 I CB -0.283 37.881 38.000 0.273 0.000 1.071 184 I HN 0.347 nan 8.210 nan 0.000 0.419 185 L N 1.334 122.650 121.223 0.156 0.000 2.046 185 L HA -0.147 4.196 4.340 0.004 0.000 0.208 185 L C 2.609 179.359 176.870 -0.200 0.000 1.077 185 L CA 2.065 56.903 54.840 -0.003 0.000 0.747 185 L CB -0.649 41.357 42.059 -0.089 0.000 0.896 185 L HN 0.189 nan 8.230 nan 0.000 0.432 186 A N -0.905 121.897 122.820 -0.030 0.000 1.933 186 A HA -0.247 4.075 4.320 0.004 0.000 0.218 186 A C 2.240 179.906 177.584 0.138 0.000 1.175 186 A CA 1.743 53.818 52.037 0.063 0.000 0.628 186 A CB -0.657 18.412 19.000 0.115 0.000 0.814 186 A HN 0.539 nan 8.150 nan 0.000 0.444 187 E N -1.153 119.144 120.200 0.162 0.000 2.072 187 E HA -0.190 4.163 4.350 0.004 0.000 0.191 187 E C 1.741 178.388 176.600 0.078 0.000 0.985 187 E CA 1.539 58.030 56.400 0.152 0.000 0.801 187 E CB -0.545 29.269 29.700 0.191 0.000 0.750 187 E HN 0.658 nan 8.360 nan 0.000 0.452 188 Y N 0.027 120.273 120.300 -0.089 0.000 2.114 188 Y HA -0.187 4.365 4.550 0.004 0.000 0.284 188 Y C 1.948 177.963 175.900 0.192 0.000 1.143 188 Y CA 2.142 60.202 58.100 -0.068 0.000 1.135 188 Y CB -0.548 37.782 38.460 -0.217 0.000 0.980 188 Y HN 0.105 nan 8.280 nan 0.000 0.499 189 F N -0.115 119.911 119.950 0.126 0.000 2.161 189 F HA -0.280 4.250 4.527 0.006 0.000 0.300 189 F C 2.389 178.174 175.800 -0.024 0.000 1.089 189 F CA 0.759 58.791 58.000 0.054 0.000 1.282 189 F CB -0.131 38.960 39.000 0.151 0.000 1.010 189 F HN 0.053 nan 8.300 nan 0.000 0.485 190 K N 0.866 121.382 120.400 0.195 0.000 2.021 190 K HA -0.150 4.172 4.320 0.004 0.000 0.205 190 K C 1.900 178.509 176.600 0.015 0.000 1.047 190 K CA 0.933 57.280 56.287 0.100 0.000 0.943 190 K CB -0.557 32.010 32.500 0.111 0.000 0.725 190 K HN 0.154 nan 8.250 nan 0.000 0.439 191 K N 1.115 121.498 120.400 -0.027 0.000 2.113 191 K HA -0.174 4.149 4.320 0.004 0.000 0.208 191 K C 1.235 177.756 176.600 -0.133 0.000 1.047 191 K CA 1.976 58.209 56.287 -0.090 0.000 0.928 191 K CB -0.065 32.354 32.500 -0.134 0.000 0.716 191 K HN 0.073 nan 8.250 nan 0.000 0.446 192 N N -1.167 117.417 118.700 -0.194 0.000 2.412 192 N HA 0.089 4.831 4.740 0.004 0.000 0.184 192 N C 0.426 175.869 175.510 -0.113 0.000 1.101 192 N CA 0.706 53.634 53.050 -0.204 0.000 0.881 192 N CB 1.068 39.335 38.487 -0.367 0.000 0.969 192 N HN 0.457 nan 8.380 nan 0.000 0.459 193 G N -0.236 108.524 108.800 -0.068 0.000 2.159 193 G HA2 -0.213 3.750 3.960 0.004 0.000 0.227 193 G HA3 -0.213 3.750 3.960 0.004 0.000 0.227 193 G C -0.314 174.565 174.900 -0.034 0.000 0.986 193 G CA -0.384 44.691 45.100 -0.040 0.000 0.651 193 G HN 0.170 nan 8.290 nan 0.000 0.523 194 E N -0.398 119.777 120.200 -0.042 0.000 2.319 194 E HA 0.299 4.651 4.350 0.004 0.000 0.268 194 E C 0.782 177.375 176.600 -0.013 0.000 1.050 194 E CA -0.628 55.731 56.400 -0.069 0.000 0.878 194 E CB 0.850 30.430 29.700 -0.200 0.000 1.066 194 E HN 0.263 nan 8.360 nan 0.000 0.406 195 N N 0.521 119.210 118.700 -0.020 0.000 2.336 195 N HA 0.084 4.827 4.740 0.004 0.000 0.189 195 N C -0.082 175.476 175.510 0.081 0.000 1.113 195 N CA -0.072 52.996 53.050 0.030 0.000 0.858 195 N CB 0.163 38.660 38.487 0.016 0.000 0.970 195 N HN 0.359 nan 8.380 nan 0.000 0.471 196 I N 1.797 122.395 120.570 0.048 0.000 2.517 196 I HA -0.036 4.137 4.170 0.004 0.000 0.285 196 I C 0.183 176.481 176.117 0.301 0.000 1.106 196 I CA 0.158 61.538 61.300 0.133 0.000 1.402 196 I CB 0.644 38.630 38.000 -0.023 0.000 1.399 196 I HN 0.111 nan 8.210 nan 0.000 0.535 197 Q N 4.892 124.845 119.800 0.254 0.000 2.259 197 Q HA 0.524 4.867 4.340 0.004 0.000 0.246 197 Q C -0.974 175.164 176.000 0.230 0.000 0.920 197 Q CA -0.553 55.392 55.803 0.236 0.000 0.895 197 Q CB 2.315 31.166 28.738 0.188 0.000 1.220 197 Q HN 0.454 nan 8.270 nan 0.000 0.439 198 V N 4.002 124.035 119.914 0.198 0.000 2.409 198 V HA 0.355 4.477 4.120 0.004 0.000 0.290 198 V C -0.790 175.379 176.094 0.126 0.000 1.017 198 V CA -0.682 61.706 62.300 0.145 0.000 0.841 198 V CB 1.231 33.110 31.823 0.094 0.000 1.003 198 V HN 0.639 nan 8.190 nan 0.000 0.426 199 I N 3.953 124.586 120.570 0.104 0.000 2.404 199 I HA 0.577 4.749 4.170 0.004 0.000 0.293 199 I C 0.847 177.011 176.117 0.077 0.000 0.992 199 I CA -0.097 61.261 61.300 0.098 0.000 1.149 199 I CB 1.630 39.675 38.000 0.076 0.000 1.315 199 I HN 0.657 nan 8.210 nan 0.000 0.446 200 G N 5.231 114.076 108.800 0.076 0.000 2.425 200 G HA2 0.568 4.531 3.960 0.004 0.000 0.302 200 G HA3 0.568 4.531 3.960 0.004 0.000 0.302 200 G C -0.817 174.123 174.900 0.066 0.000 1.159 200 G CA -0.275 44.862 45.100 0.060 0.000 0.865 200 G HN 0.347 nan 8.290 nan 0.000 0.515 201 V N 2.618 122.576 119.914 0.072 0.000 2.588 201 V HA 0.423 4.545 4.120 0.004 0.000 0.304 201 V C -2.151 174.010 176.094 0.112 0.000 1.042 201 V CA -1.637 60.724 62.300 0.100 0.000 0.877 201 V CB 2.603 34.499 31.823 0.122 0.000 0.996 201 V HN 0.693 nan 8.190 nan 0.000 0.425 202 P HA 0.227 nan 4.420 nan 0.000 0.266 202 P C -0.748 176.509 177.300 -0.072 0.000 1.586 202 P CA -0.222 62.906 63.100 0.046 0.000 1.088 202 P CB 0.463 32.212 31.700 0.083 0.000 1.584 203 K N 2.548 122.782 120.400 -0.276 0.000 2.185 203 K HA 0.601 4.924 4.320 0.004 0.000 0.269 203 K C -1.061 175.276 176.600 -0.439 0.000 0.987 203 K CA -0.246 55.535 56.287 -0.844 0.000 0.865 203 K CB 1.135 33.237 32.500 -0.662 0.000 1.090 203 K HN 0.338 nan 8.250 nan 0.000 0.450 204 T N 3.333 117.631 114.554 -0.426 0.000 3.542 204 T HA 0.085 4.437 4.350 0.004 0.000 0.433 204 T C 0.760 175.430 174.700 -0.050 0.000 1.572 204 T CA -0.541 61.444 62.100 -0.191 0.000 1.107 204 T CB 0.136 68.943 68.868 -0.102 0.000 1.511 204 T HN 0.640 nan 8.240 nan 0.000 0.456 205 I N 0.913 121.483 120.570 0.000 0.000 2.700 205 I HA 0.111 4.284 4.170 0.004 0.000 0.261 205 I C 1.170 177.444 176.117 0.261 0.000 1.219 205 I CA 1.217 62.596 61.300 0.132 0.000 1.463 205 I CB -0.062 37.980 38.000 0.070 0.000 1.092 205 I HN 0.406 nan 8.210 nan 0.000 0.452 206 D N 2.152 122.648 120.400 0.159 0.000 2.323 206 D HA 0.106 4.749 4.640 0.004 0.000 0.209 206 D C 1.672 178.055 176.300 0.138 0.000 0.973 206 D CA 1.181 55.292 54.000 0.186 0.000 0.874 206 D CB 0.186 41.052 40.800 0.110 0.000 0.930 206 D HN 0.515 nan 8.370 nan 0.000 0.521 207 A N 1.910 124.714 122.820 -0.027 0.000 2.799 207 A HA -0.225 4.098 4.320 0.004 0.000 0.287 207 A C 0.683 178.060 177.584 -0.344 0.000 1.484 207 A CA 1.291 53.115 52.037 -0.354 0.000 0.813 207 A CB -1.952 16.428 19.000 -1.032 0.000 1.009 207 A HN 0.363 nan 8.150 nan 0.000 0.545 208 D N -1.605 118.745 120.400 -0.082 0.000 2.388 208 D HA 0.402 5.045 4.640 0.004 0.000 0.221 208 D C 0.105 176.380 176.300 -0.042 0.000 1.133 208 D CA -0.169 53.836 54.000 0.009 0.000 0.831 208 D CB 0.102 40.956 40.800 0.091 0.000 0.962 208 D HN 0.477 nan 8.370 nan 0.000 0.502 209 L N 1.295 122.464 121.223 -0.091 0.000 2.337 209 L HA 0.485 4.827 4.340 0.004 0.000 0.269 209 L C -1.145 175.672 176.870 -0.089 0.000 1.018 209 L CA -0.265 54.532 54.840 -0.072 0.000 0.876 209 L CB 0.316 42.338 42.059 -0.062 0.000 1.236 209 L HN -0.085 nan 8.230 nan 0.000 0.436 210 R N 3.791 124.244 120.500 -0.080 0.000 2.594 210 R HA 0.569 4.911 4.340 0.004 0.000 0.265 210 R C -1.281 174.990 176.300 -0.048 0.000 1.070 210 R CA -0.728 55.319 56.100 -0.089 0.000 0.909 210 R CB 2.180 32.388 30.300 -0.154 0.000 1.243 210 R HN 0.725 nan 8.270 nan 0.000 0.455 211 N N -0.541 118.140 118.700 -0.031 0.000 3.526 211 N HA 0.123 4.866 4.740 0.004 0.000 0.328 211 N C -0.237 175.249 175.510 -0.041 0.000 1.601 211 N CA -0.530 52.510 53.050 -0.017 0.000 0.834 211 N CB -0.011 38.486 38.487 0.017 0.000 1.983 211 N HN 0.191 nan 8.380 nan 0.000 0.579 212 D N -0.793 119.562 120.400 -0.074 0.000 2.221 212 D HA -0.104 4.539 4.640 0.004 0.000 0.204 212 D C 1.101 177.213 176.300 -0.314 0.000 0.982 212 D CA 1.465 55.336 54.000 -0.215 0.000 0.857 212 D CB -0.132 40.473 40.800 -0.325 0.000 0.934 212 D HN 0.480 nan 8.370 nan 0.000 0.475 213 H N -0.735 118.318 119.070 -0.027 0.000 2.476 213 H HA 0.235 4.794 4.556 0.004 0.000 0.292 213 H C 0.743 176.061 175.328 -0.017 0.000 1.019 213 H CA 0.120 56.156 56.048 -0.020 0.000 1.330 213 H CB 1.048 30.799 29.762 -0.019 0.000 1.451 213 H HN 0.098 nan 8.280 nan 0.000 0.535 214 I N 2.492 123.117 120.570 0.092 0.000 2.281 214 I HA 0.024 4.196 4.170 0.004 0.000 0.293 214 I C 0.820 176.934 176.117 -0.005 0.000 1.085 214 I CA 0.109 61.442 61.300 0.055 0.000 1.257 214 I CB 1.282 39.315 38.000 0.055 0.000 1.430 214 I HN 0.108 nan 8.210 nan 0.000 0.489 215 E N 4.460 124.642 120.200 -0.030 0.000 2.158 215 E HA 0.104 4.457 4.350 0.004 0.000 0.191 215 E C -0.018 176.523 176.600 -0.097 0.000 0.982 215 E CA 0.800 57.155 56.400 -0.075 0.000 0.823 215 E CB 0.567 30.209 29.700 -0.097 0.000 0.766 215 E HN 0.489 nan 8.360 nan 0.000 0.468 216 I N -0.759 119.776 120.570 -0.058 0.000 2.882 216 I HA 0.050 4.222 4.170 0.004 0.000 0.298 216 I C -1.295 174.903 176.117 0.134 0.000 1.462 216 I CA -0.677 60.593 61.300 -0.050 0.000 1.000 216 I CB 2.006 39.984 38.000 -0.037 0.000 1.340 216 I HN -0.105 nan 8.210 nan 0.000 0.462 217 S N 4.591 120.341 115.700 0.084 0.000 2.610 217 S HA 0.638 5.110 4.470 0.004 0.000 0.273 217 S C -0.181 174.630 174.600 0.351 0.000 1.274 217 S CA -0.602 57.693 58.200 0.158 0.000 1.023 217 S CB 0.765 63.946 63.200 -0.032 0.000 0.962 217 S HN 0.574 nan 8.310 nan 0.000 0.523 218 F N 0.516 120.638 119.950 0.286 0.000 2.418 218 F HA 0.650 5.180 4.527 0.004 0.000 0.341 218 F C 1.258 177.210 175.800 0.254 0.000 1.120 218 F CA 0.114 58.294 58.000 0.300 0.000 1.232 218 F CB 0.047 39.045 39.000 -0.004 0.000 1.175 218 F HN 0.995 nan 8.300 nan 0.000 0.569 219 G N 3.351 112.487 108.800 0.559 0.000 2.279 219 G HA2 -0.385 3.578 3.960 0.004 0.000 0.223 219 G HA3 -0.385 3.578 3.960 0.004 0.000 0.223 219 G C 0.630 175.669 174.900 0.232 0.000 1.015 219 G CA 0.286 45.592 45.100 0.343 0.000 0.621 219 G HN 0.898 nan 8.290 nan 0.000 0.506 220 F N 2.225 122.245 119.950 0.118 0.000 2.126 220 F HA -0.005 4.525 4.527 0.004 0.000 0.299 220 F C 2.149 177.976 175.800 0.046 0.000 1.096 220 F CA 2.518 60.555 58.000 0.063 0.000 1.255 220 F CB -0.142 38.891 39.000 0.054 0.000 0.997 220 F HN 0.283 nan 8.300 nan 0.000 0.479 221 D N -0.322 120.146 120.400 0.114 0.000 2.092 221 D HA -0.195 4.448 4.640 0.004 0.000 0.193 221 D C 2.108 178.339 176.300 -0.114 0.000 0.994 221 D CA 1.984 55.956 54.000 -0.046 0.000 0.828 221 D CB -0.064 40.829 40.800 0.155 0.000 0.963 221 D HN 0.394 nan 8.370 nan 0.000 0.450 222 S N 0.532 116.237 115.700 0.007 0.000 2.356 222 S HA -0.104 4.368 4.470 0.004 0.000 0.223 222 S C 2.222 176.705 174.600 -0.195 0.000 1.032 222 S CA 1.264 59.444 58.200 -0.034 0.000 1.005 222 S CB -0.393 62.851 63.200 0.074 0.000 0.867 222 S HN 0.482 nan 8.310 nan 0.000 0.449 223 A N 1.891 124.551 122.820 -0.267 0.000 1.877 223 A HA -0.153 4.170 4.320 0.004 0.000 0.216 223 A C 2.486 179.601 177.584 -0.781 0.000 1.186 223 A CA 2.328 54.026 52.037 -0.564 0.000 0.620 223 A CB -1.615 17.135 19.000 -0.418 0.000 0.822 223 A HN 0.646 nan 8.150 nan 0.000 0.443 224 T N -1.956 112.280 114.554 -0.531 0.000 2.833 224 T HA -0.135 4.218 4.350 0.004 0.000 0.269 224 T C 1.800 176.329 174.700 -0.284 0.000 1.054 224 T CA 1.641 63.512 62.100 -0.382 0.000 1.135 224 T CB -0.295 68.240 68.868 -0.556 0.000 0.869 224 T HN 0.513 nan 8.240 nan 0.000 0.466 225 K N 0.817 121.040 120.400 -0.295 0.000 2.026 225 K HA 0.060 4.382 4.320 0.004 0.000 0.208 225 K C 2.242 178.719 176.600 -0.205 0.000 1.048 225 K CA 1.708 57.866 56.287 -0.216 0.000 0.929 225 K CB -0.401 31.987 32.500 -0.187 0.000 0.713 225 K HN 0.434 nan 8.250 nan 0.000 0.439 226 I N -0.251 120.161 120.570 -0.263 0.000 2.202 226 I HA -0.266 3.907 4.170 0.004 0.000 0.242 226 I C 1.923 177.923 176.117 -0.195 0.000 1.091 226 I CA 1.361 62.517 61.300 -0.239 0.000 1.368 226 I CB -0.492 37.347 38.000 -0.268 0.000 1.058 226 I HN 0.175 nan 8.210 nan 0.000 0.410 227 Y N 0.829 121.025 120.300 -0.173 0.000 2.207 227 Y HA -0.241 4.312 4.550 0.004 0.000 0.287 227 Y C 2.882 178.695 175.900 -0.146 0.000 1.156 227 Y CA 0.840 58.845 58.100 -0.158 0.000 1.182 227 Y CB -0.421 38.019 38.460 -0.033 0.000 0.979 227 Y HN 0.121 nan 8.280 nan 0.000 0.521 228 S N -0.268 115.433 115.700 0.003 0.000 2.387 228 S HA -0.191 4.282 4.470 0.004 0.000 0.226 228 S C 1.824 176.371 174.600 -0.088 0.000 1.026 228 S CA 1.056 59.229 58.200 -0.046 0.000 0.972 228 S CB -0.255 62.897 63.200 -0.081 0.000 0.814 228 S HN 0.496 nan 8.310 nan 0.000 0.477 229 E N 1.551 121.680 120.200 -0.117 0.000 2.049 229 E HA -0.209 4.143 4.350 0.004 0.000 0.198 229 E C 1.901 178.409 176.600 -0.154 0.000 1.007 229 E CA 1.274 57.597 56.400 -0.127 0.000 0.809 229 E CB -0.252 29.364 29.700 -0.140 0.000 0.749 229 E HN 0.453 nan 8.360 nan 0.000 0.450 230 L N 0.375 121.455 121.223 -0.239 0.000 2.027 230 L HA -0.167 4.176 4.340 0.004 0.000 0.206 230 L C 2.712 179.470 176.870 -0.187 0.000 1.074 230 L CA 0.935 55.564 54.840 -0.351 0.000 0.745 230 L CB -0.404 41.119 42.059 -0.893 0.000 0.898 230 L HN 0.226 nan 8.230 nan 0.000 0.433 231 I N 0.072 120.597 120.570 -0.076 0.000 2.226 231 I HA -0.196 3.977 4.170 0.004 0.000 0.245 231 I C 2.653 178.712 176.117 -0.097 0.000 1.100 231 I CA 1.414 62.702 61.300 -0.019 0.000 1.374 231 I CB -0.813 37.209 38.000 0.036 0.000 1.057 231 I HN 0.263 nan 8.210 nan 0.000 0.413 232 G N 0.881 109.634 108.800 -0.078 0.000 2.440 232 G HA2 -0.263 3.700 3.960 0.004 0.000 0.218 232 G HA3 -0.263 3.700 3.960 0.004 0.000 0.218 232 G C 1.413 176.331 174.900 0.030 0.000 1.154 232 G CA 0.845 45.938 45.100 -0.011 0.000 0.767 232 G HN 0.305 nan 8.290 nan 0.000 0.552 233 N N 0.588 119.246 118.700 -0.070 0.000 2.104 233 N HA -0.054 4.689 4.740 0.004 0.000 0.190 233 N C 2.232 177.632 175.510 -0.183 0.000 1.024 233 N CA 0.730 53.704 53.050 -0.128 0.000 0.853 233 N CB -0.427 37.973 38.487 -0.145 0.000 1.008 233 N HN 0.324 nan 8.380 nan 0.000 0.424 234 L N -0.136 120.943 121.223 -0.240 0.000 2.093 234 L HA -0.126 4.216 4.340 0.004 0.000 0.208 234 L C 2.280 178.938 176.870 -0.354 0.000 1.085 234 L CA 0.700 55.295 54.840 -0.409 0.000 0.755 234 L CB -0.446 41.276 42.059 -0.562 0.000 0.904 234 L HN 0.212 nan 8.230 nan 0.000 0.435 235 C N -0.438 118.663 119.300 -0.332 0.000 2.429 235 C HA -0.182 4.281 4.460 0.004 0.000 0.277 235 C C 3.003 177.819 174.990 -0.291 0.000 1.262 235 C CA 0.868 59.544 59.018 -0.569 0.000 1.733 235 C CB -0.904 26.344 27.740 -0.820 0.000 2.010 235 C HN 0.459 nan 8.230 nan 0.000 0.483 236 R N 0.830 121.281 120.500 -0.082 0.000 2.092 236 R HA -0.125 4.218 4.340 0.004 0.000 0.231 236 R C 1.746 177.947 176.300 -0.165 0.000 1.119 236 R CA 1.867 57.865 56.100 -0.169 0.000 0.970 236 R CB -0.424 29.578 30.300 -0.497 0.000 0.864 236 R HN 0.566 nan 8.270 nan 0.000 0.440 237 D N -0.427 119.880 120.400 -0.154 0.000 2.117 237 D HA -0.112 4.531 4.640 0.004 0.000 0.197 237 D C 1.715 177.987 176.300 -0.045 0.000 0.987 237 D CA 1.531 55.475 54.000 -0.093 0.000 0.829 237 D CB -0.016 40.736 40.800 -0.080 0.000 0.961 237 D HN 0.347 nan 8.370 nan 0.000 0.460 238 A N 0.246 123.046 122.820 -0.032 0.000 1.883 238 A HA -0.203 4.119 4.320 0.004 0.000 0.217 238 A C 2.187 179.537 177.584 -0.390 0.000 1.186 238 A CA 1.492 53.513 52.037 -0.026 0.000 0.624 238 A CB -0.583 18.492 19.000 0.125 0.000 0.822 238 A HN 0.245 nan 8.150 nan 0.000 0.444 239 M N 0.059 119.510 119.600 -0.250 0.000 2.108 239 M HA -0.108 4.375 4.480 0.004 0.000 0.261 239 M C 2.341 178.474 176.300 -0.278 0.000 1.066 239 M CA 1.805 56.942 55.300 -0.272 0.000 1.107 239 M CB -1.390 31.267 32.600 0.095 0.000 1.356 239 M HN 0.454 nan 8.290 nan 0.000 0.406 240 S N -0.018 115.572 115.700 -0.182 0.000 2.368 240 S HA -0.097 4.375 4.470 0.004 0.000 0.224 240 S C 1.890 176.409 174.600 -0.134 0.000 1.029 240 S CA 1.941 60.061 58.200 -0.133 0.000 0.988 240 S CB -0.307 62.833 63.200 -0.101 0.000 0.838 240 S HN 0.711 nan 8.310 nan 0.000 0.462 241 T N -1.678 112.791 114.554 -0.142 0.000 3.023 241 T HA 0.271 4.624 4.350 0.004 0.000 0.249 241 T C 0.412 175.007 174.700 -0.175 0.000 1.050 241 T CA 0.066 62.110 62.100 -0.093 0.000 1.088 241 T CB -0.280 68.610 68.868 0.037 0.000 0.946 241 T HN 0.258 nan 8.240 nan 0.000 0.480 242 K N 1.442 121.619 120.400 -0.372 0.000 3.125 242 K HA -0.183 4.140 4.320 0.004 0.000 0.268 242 K C 0.660 177.218 176.600 -0.070 0.000 1.078 242 K CA 1.149 57.148 56.287 -0.479 0.000 0.775 242 K CB -1.315 31.015 32.500 -0.282 0.000 1.253 242 K HN 0.781 nan 8.250 nan 0.000 0.486 243 K N -1.936 118.408 120.400 -0.093 0.000 2.601 243 K HA 0.074 4.396 4.320 0.004 0.000 0.214 243 K C -0.339 176.142 176.600 -0.200 0.000 1.628 243 K CA -0.419 55.772 56.287 -0.160 0.000 1.036 243 K CB 0.481 32.753 32.500 -0.380 0.000 1.352 243 K HN 0.115 nan 8.250 nan 0.000 0.607 244 Y N 0.468 120.794 120.300 0.042 0.000 2.360 244 Y HA 0.399 4.952 4.550 0.004 0.000 0.337 244 Y C -0.860 174.958 175.900 -0.137 0.000 1.039 244 Y CA -1.066 56.985 58.100 -0.082 0.000 1.109 244 Y CB 1.125 39.433 38.460 -0.254 0.000 1.201 244 Y HN -0.023 nan 8.280 nan 0.000 0.458 245 W N 4.317 125.646 121.300 0.048 0.000 2.278 245 W HA 0.305 4.967 4.660 0.004 0.000 0.317 245 W C -0.353 176.157 176.519 -0.014 0.000 1.030 245 W CA -0.436 56.948 57.345 0.065 0.000 1.334 245 W CB 0.372 29.972 29.460 0.233 0.000 1.215 245 W HN 0.423 nan 8.180 nan 0.000 0.405 246 H N 3.755 122.963 119.070 0.230 0.000 2.620 246 H HA 0.199 4.757 4.556 0.004 0.000 0.313 246 H C -0.872 174.524 175.328 0.115 0.000 1.075 246 H CA -0.145 56.058 56.048 0.259 0.000 1.397 246 H CB 0.814 30.679 29.762 0.173 0.000 1.446 246 H HN 0.155 nan 8.280 nan 0.000 0.493 247 F N 2.276 122.466 119.950 0.399 0.000 2.347 247 F HA 0.196 4.725 4.527 0.004 0.000 0.366 247 F C 0.053 175.990 175.800 0.228 0.000 1.107 247 F CA -0.732 57.456 58.000 0.315 0.000 1.058 247 F CB 1.242 40.408 39.000 0.276 0.000 1.236 247 F HN 0.150 nan 8.300 nan 0.000 0.456 248 V N 4.177 124.244 119.914 0.254 0.000 2.311 248 V HA 0.272 4.395 4.120 0.004 0.000 0.275 248 V C 0.181 176.297 176.094 0.037 0.000 1.022 248 V CA -1.134 61.214 62.300 0.081 0.000 0.830 248 V CB 1.101 32.913 31.823 -0.018 0.000 1.012 248 V HN 0.590 nan 8.190 nan 0.000 0.452 249 K N 4.544 124.942 120.400 -0.004 0.000 2.237 249 K HA 0.634 4.956 4.320 0.004 0.000 0.270 249 K C -1.048 175.595 176.600 0.071 0.000 1.015 249 K CA -0.365 55.887 56.287 -0.059 0.000 0.949 249 K CB 0.776 33.106 32.500 -0.283 0.000 0.976 249 K HN 0.563 nan 8.250 nan 0.000 0.472 250 L N 4.139 125.379 121.223 0.027 0.000 2.388 250 L HA 0.410 4.753 4.340 0.004 0.000 0.264 250 L C 0.080 176.997 176.870 0.077 0.000 0.998 250 L CA -1.065 53.776 54.840 0.001 0.000 0.817 250 L CB 2.050 44.065 42.059 -0.073 0.000 1.338 250 L HN 0.710 nan 8.230 nan 0.000 0.414 251 M N 0.561 120.195 119.600 0.056 0.000 2.113 251 M HA 0.237 4.720 4.480 0.004 0.000 0.288 251 M C 1.005 177.356 176.300 0.086 0.000 1.225 251 M CA 1.309 56.663 55.300 0.091 0.000 1.148 251 M CB 0.599 33.219 32.600 0.033 0.000 1.388 251 M HN 0.896 nan 8.290 nan 0.000 0.469 252 G N -0.374 108.483 108.800 0.095 0.000 3.254 252 G HA2 -0.060 3.902 3.960 0.004 0.000 0.219 252 G HA3 -0.060 3.902 3.960 0.004 0.000 0.219 252 G C 0.410 175.357 174.900 0.079 0.000 0.964 252 G CA 0.226 45.391 45.100 0.109 0.000 0.823 252 G HN 0.777 nan 8.290 nan 0.000 0.579 253 R N -0.513 120.024 120.500 0.061 0.000 3.934 253 R HA -0.331 4.012 4.340 0.004 0.000 0.384 253 R C 1.982 178.326 176.300 0.074 0.000 0.241 253 R CA 2.661 58.796 56.100 0.059 0.000 1.241 253 R CB -1.486 28.845 30.300 0.052 0.000 0.999 253 R HN 0.465 nan 8.270 nan 0.000 0.562 254 S N 0.337 116.098 115.700 0.102 0.000 2.348 254 S HA 0.163 4.636 4.470 0.004 0.000 0.219 254 S C 0.776 175.429 174.600 0.088 0.000 1.033 254 S CA 0.689 59.018 58.200 0.216 0.000 0.974 254 S CB -0.180 63.172 63.200 0.253 0.000 0.868 254 S HN 0.702 nan 8.310 nan 0.000 0.459 255 A N 1.377 124.196 122.820 -0.002 0.000 2.406 255 A HA 0.419 4.742 4.320 0.004 0.000 0.243 255 A C 0.709 178.139 177.584 -0.257 0.000 1.082 255 A CA -0.325 51.584 52.037 -0.213 0.000 0.786 255 A CB 0.182 19.047 19.000 -0.224 0.000 1.029 255 A HN 0.289 nan 8.150 nan 0.000 0.495 256 S N 0.505 115.972 115.700 -0.389 0.000 2.583 256 S HA 0.084 4.557 4.470 0.004 0.000 0.239 256 S C 1.052 175.568 174.600 -0.141 0.000 0.966 256 S CA -0.307 57.751 58.200 -0.236 0.000 0.973 256 S CB -0.436 62.622 63.200 -0.236 0.000 0.794 256 S HN 0.749 nan 8.310 nan 0.000 0.463 257 H N 1.141 120.228 119.070 0.029 0.000 2.352 257 H HA -0.059 4.499 4.556 0.004 0.000 0.299 257 H C 2.150 177.672 175.328 0.323 0.000 1.097 257 H CA 1.412 57.526 56.048 0.109 0.000 1.311 257 H CB -0.501 29.243 29.762 -0.030 0.000 1.377 257 H HN 0.276 nan 8.280 nan 0.000 0.504 258 V N 1.244 121.419 119.914 0.435 0.000 2.270 258 V HA -0.230 3.893 4.120 0.004 0.000 0.245 258 V C 2.897 179.099 176.094 0.180 0.000 1.043 258 V CA 1.574 64.082 62.300 0.347 0.000 1.014 258 V CB -1.105 30.894 31.823 0.293 0.000 0.645 258 V HN 0.474 nan 8.190 nan 0.000 0.447 259 A N 0.001 122.882 122.820 0.102 0.000 1.883 259 A HA -0.228 4.094 4.320 0.004 0.000 0.217 259 A C 2.191 179.774 177.584 -0.001 0.000 1.186 259 A CA 2.270 54.328 52.037 0.035 0.000 0.624 259 A CB -0.693 18.302 19.000 -0.009 0.000 0.822 259 A HN 0.454 nan 8.150 nan 0.000 0.444 260 L N -0.063 121.153 121.223 -0.013 0.000 2.042 260 L HA -0.166 4.177 4.340 0.004 0.000 0.210 260 L C 2.294 179.190 176.870 0.043 0.000 1.076 260 L CA 2.893 57.694 54.840 -0.064 0.000 0.749 260 L CB -0.722 41.338 42.059 0.002 0.000 0.893 260 L HN 0.510 nan 8.230 nan 0.000 0.432 261 E N -0.646 119.637 120.200 0.138 0.000 2.058 261 E HA -0.225 4.127 4.350 0.004 0.000 0.194 261 E C 2.199 178.823 176.600 0.040 0.000 0.997 261 E CA 2.182 58.653 56.400 0.118 0.000 0.801 261 E CB -0.762 29.008 29.700 0.118 0.000 0.746 261 E HN 0.629 nan 8.360 nan 0.000 0.450 262 C N 0.345 119.664 119.300 0.032 0.000 2.425 262 C HA 0.035 4.498 4.460 0.004 0.000 0.277 262 C C 2.787 177.785 174.990 0.013 0.000 1.280 262 C CA 0.791 59.820 59.018 0.018 0.000 1.744 262 C CB -1.352 26.424 27.740 0.060 0.000 1.989 262 C HN 0.613 nan 8.230 nan 0.000 0.491 263 A N 0.633 123.473 122.820 0.034 0.000 1.902 263 A HA -0.118 4.204 4.320 0.004 0.000 0.217 263 A C 2.074 179.728 177.584 0.117 0.000 1.181 263 A CA 1.528 53.618 52.037 0.088 0.000 0.623 263 A CB -0.608 18.430 19.000 0.063 0.000 0.818 263 A HN 0.629 nan 8.150 nan 0.000 0.443 264 L N -0.883 120.440 121.223 0.166 0.000 2.201 264 L HA -0.120 4.223 4.340 0.004 0.000 0.212 264 L C 2.300 179.194 176.870 0.040 0.000 1.105 264 L CA 0.938 55.916 54.840 0.231 0.000 0.775 264 L CB -0.322 41.879 42.059 0.237 0.000 0.913 264 L HN 0.220 nan 8.230 nan 0.000 0.440 265 K N -0.334 120.037 120.400 -0.049 0.000 2.228 265 K HA -0.026 4.297 4.320 0.004 0.000 0.202 265 K C 1.909 178.335 176.600 -0.291 0.000 1.051 265 K CA 1.687 57.883 56.287 -0.150 0.000 0.960 265 K CB -0.040 32.392 32.500 -0.113 0.000 0.743 265 K HN 0.466 nan 8.250 nan 0.000 0.458 266 T N -4.613 109.765 114.554 -0.292 0.000 2.954 266 T HA 0.061 4.413 4.350 0.004 0.000 0.252 266 T C 0.138 174.613 174.700 -0.375 0.000 0.983 266 T CA -0.336 61.569 62.100 -0.324 0.000 0.941 266 T CB -0.175 68.599 68.868 -0.156 0.000 1.141 266 T HN 0.337 nan 8.240 nan 0.000 0.500 267 H N 2.725 121.427 119.070 -0.613 0.000 2.672 267 H HA -0.085 4.473 4.556 0.004 0.000 0.325 267 H C -2.457 172.723 175.328 -0.248 0.000 1.158 267 H CA -0.268 55.166 56.048 -1.024 0.000 1.134 267 H CB -1.416 27.497 29.762 -1.415 0.000 1.553 267 H HN 0.467 nan 8.280 nan 0.000 0.419 268 P HA -0.027 nan 4.420 nan 0.000 0.273 268 P C 0.151 177.663 177.300 0.353 0.000 1.250 268 P CA -0.074 63.191 63.100 0.276 0.000 0.793 268 P CB 0.754 32.578 31.700 0.207 0.000 1.011 269 N N -0.476 118.433 118.700 0.348 0.000 2.270 269 N HA 0.026 4.768 4.740 0.004 0.000 0.181 269 N C 0.285 175.994 175.510 0.332 0.000 1.016 269 N CA 0.891 54.130 53.050 0.316 0.000 0.870 269 N CB -0.225 38.430 38.487 0.279 0.000 0.979 269 N HN 0.388 nan 8.380 nan 0.000 0.431 270 I N -0.556 120.216 120.570 0.336 0.000 2.607 270 I HA 0.277 4.449 4.170 0.004 0.000 0.290 270 I C -1.411 174.903 176.117 0.330 0.000 1.129 270 I CA -0.843 60.647 61.300 0.318 0.000 1.042 270 I CB 2.475 40.631 38.000 0.260 0.000 1.242 270 I HN -0.078 nan 8.210 nan 0.000 0.421 271 C N 7.703 127.239 119.300 0.394 0.000 2.397 271 C HA 0.578 5.040 4.460 0.004 0.000 0.325 271 C C -0.486 174.676 174.990 0.287 0.000 1.201 271 C CA -0.471 58.719 59.018 0.285 0.000 1.377 271 C CB 0.357 28.177 27.740 0.134 0.000 2.038 271 C HN 0.564 nan 8.230 nan 0.000 0.457 272 I N 6.632 127.342 120.570 0.233 0.000 2.395 272 I HA 0.304 4.476 4.170 0.004 0.000 0.289 272 I C 0.180 176.368 176.117 0.119 0.000 1.023 272 I CA -0.044 61.388 61.300 0.220 0.000 1.350 272 I CB 1.302 39.474 38.000 0.287 0.000 1.409 272 I HN 0.369 nan 8.210 nan 0.000 0.507 273 V N 6.562 126.558 119.914 0.137 0.000 2.313 273 V HA 0.182 4.305 4.120 0.004 0.000 0.278 273 V C 1.201 177.262 176.094 -0.055 0.000 1.017 273 V CA -0.280 62.044 62.300 0.040 0.000 0.823 273 V CB 1.086 33.035 31.823 0.210 0.000 1.010 273 V HN 0.880 nan 8.190 nan 0.000 0.443 274 S N 3.264 118.830 115.700 -0.222 0.000 2.359 274 S HA -0.214 4.259 4.470 0.004 0.000 0.224 274 S C 1.822 176.200 174.600 -0.370 0.000 1.035 274 S CA 1.851 59.837 58.200 -0.356 0.000 1.018 274 S CB -0.049 62.684 63.200 -0.779 0.000 0.876 274 S HN 0.895 nan 8.310 nan 0.000 0.448 275 E N 1.246 121.148 120.200 -0.497 0.000 2.097 275 E HA -0.198 4.154 4.350 0.004 0.000 0.196 275 E C 2.052 178.578 176.600 -0.123 0.000 1.000 275 E CA 1.325 57.576 56.400 -0.248 0.000 0.804 275 E CB -0.213 29.304 29.700 -0.305 0.000 0.740 275 E HN 0.612 nan 8.360 nan 0.000 0.454 276 E N 0.258 120.368 120.200 -0.150 0.000 2.106 276 E HA -0.158 4.194 4.350 0.004 0.000 0.192 276 E C 1.987 178.614 176.600 0.045 0.000 0.984 276 E CA 0.970 57.346 56.400 -0.041 0.000 0.806 276 E CB 0.145 29.909 29.700 0.108 0.000 0.750 276 E HN 0.102 nan 8.360 nan 0.000 0.458 277 V N 1.406 121.357 119.914 0.061 0.000 2.287 277 V HA -0.269 3.853 4.120 0.004 0.000 0.248 277 V C 2.446 178.604 176.094 0.107 0.000 1.053 277 V CA 1.625 63.980 62.300 0.092 0.000 1.027 277 V CB -0.488 31.402 31.823 0.111 0.000 0.646 277 V HN 0.336 nan 8.190 nan 0.000 0.447 278 L N 0.760 122.073 121.223 0.149 0.000 2.027 278 L HA -0.032 4.311 4.340 0.004 0.000 0.206 278 L C 2.468 179.388 176.870 0.083 0.000 1.074 278 L CA 2.340 57.272 54.840 0.154 0.000 0.745 278 L CB -1.055 41.168 42.059 0.273 0.000 0.898 278 L HN 0.218 nan 8.230 nan 0.000 0.433 279 A N -0.632 122.224 122.820 0.059 0.000 1.940 279 A HA -0.240 4.082 4.320 0.004 0.000 0.219 279 A C 2.192 179.796 177.584 0.034 0.000 1.176 279 A CA 2.056 54.111 52.037 0.030 0.000 0.631 279 A CB -0.514 18.487 19.000 0.001 0.000 0.814 279 A HN 0.543 nan 8.150 nan 0.000 0.446 280 K N -0.958 119.468 120.400 0.044 0.000 2.417 280 K HA 0.148 4.470 4.320 0.004 0.000 0.196 280 K C -0.347 176.276 176.600 0.039 0.000 1.023 280 K CA 0.056 56.367 56.287 0.041 0.000 1.122 280 K CB 0.185 32.714 32.500 0.048 0.000 0.850 280 K HN 0.414 nan 8.250 nan 0.000 0.521 281 K N 1.590 122.017 120.400 0.045 0.000 3.071 281 K HA -0.213 4.109 4.320 0.004 0.000 0.262 281 K C -0.877 175.750 176.600 0.044 0.000 0.977 281 K CA 0.748 57.061 56.287 0.043 0.000 0.721 281 K CB -1.201 31.317 32.500 0.029 0.000 1.293 281 K HN 0.216 nan 8.250 nan 0.000 0.475 282 K N 1.056 121.488 120.400 0.053 0.000 2.295 282 K HA 0.094 4.416 4.320 0.004 0.000 0.270 282 K C 1.032 177.661 176.600 0.049 0.000 1.011 282 K CA 0.340 56.655 56.287 0.046 0.000 0.953 282 K CB 0.629 33.159 32.500 0.050 0.000 0.956 282 K HN 0.286 nan 8.250 nan 0.000 0.477 283 T N -0.903 113.673 114.554 0.036 0.000 2.881 283 T HA 0.124 4.477 4.350 0.004 0.000 0.278 283 T C 1.129 175.846 174.700 0.028 0.000 0.982 283 T CA -0.922 61.199 62.100 0.036 0.000 0.989 283 T CB 0.812 69.697 68.868 0.029 0.000 1.058 283 T HN 0.425 nan 8.240 nan 0.000 0.529 284 L N 1.242 122.481 121.223 0.026 0.000 2.017 284 L HA -0.007 4.336 4.340 0.004 0.000 0.208 284 L C 2.826 179.686 176.870 -0.017 0.000 1.073 284 L CA 2.368 57.222 54.840 0.023 0.000 0.745 284 L CB -1.332 40.738 42.059 0.019 0.000 0.894 284 L HN 0.922 nan 8.230 nan 0.000 0.432 285 S N -0.913 114.771 115.700 -0.026 0.000 2.387 285 S HA -0.257 4.215 4.470 0.004 0.000 0.230 285 S C 1.898 176.463 174.600 -0.059 0.000 1.035 285 S CA 1.787 59.958 58.200 -0.048 0.000 1.014 285 S CB -0.320 62.857 63.200 -0.037 0.000 0.836 285 S HN 0.654 nan 8.310 nan 0.000 0.466 286 E N 0.263 120.440 120.200 -0.038 0.000 2.072 286 E HA -0.069 4.284 4.350 0.004 0.000 0.191 286 E C 2.057 178.622 176.600 -0.057 0.000 0.985 286 E CA 1.426 57.803 56.400 -0.039 0.000 0.801 286 E CB -0.237 29.454 29.700 -0.015 0.000 0.750 286 E HN 0.585 nan 8.360 nan 0.000 0.452 287 I N 1.165 121.703 120.570 -0.054 0.000 2.127 287 I HA -0.301 3.871 4.170 0.004 0.000 0.241 287 I C 2.206 178.207 176.117 -0.194 0.000 1.075 287 I CA 0.740 61.987 61.300 -0.090 0.000 1.334 287 I CB -0.373 37.600 38.000 -0.044 0.000 1.040 287 I HN 0.138 nan 8.210 nan 0.000 0.405 288 I N 0.892 121.332 120.570 -0.217 0.000 2.091 288 I HA -0.341 3.832 4.170 0.004 0.000 0.239 288 I C 2.280 178.268 176.117 -0.215 0.000 1.061 288 I CA 1.890 63.034 61.300 -0.260 0.000 1.317 288 I CB -1.527 36.354 38.000 -0.199 0.000 1.031 288 I HN 0.296 nan 8.210 nan 0.000 0.401 289 D N 0.622 120.927 120.400 -0.158 0.000 2.149 289 D HA -0.189 4.454 4.640 0.004 0.000 0.198 289 D C 2.167 178.386 176.300 -0.134 0.000 0.990 289 D CA 1.104 55.019 54.000 -0.141 0.000 0.839 289 D CB -0.171 40.567 40.800 -0.104 0.000 0.948 289 D HN 0.496 nan 8.370 nan 0.000 0.460 290 E N -0.184 119.946 120.200 -0.115 0.000 2.110 290 E HA -0.102 4.251 4.350 0.004 0.000 0.193 290 E C 2.216 178.751 176.600 -0.109 0.000 0.988 290 E CA 0.668 57.013 56.400 -0.092 0.000 0.804 290 E CB -0.030 29.635 29.700 -0.059 0.000 0.745 290 E HN 0.308 nan 8.360 nan 0.000 0.458 291 M N 0.148 119.657 119.600 -0.152 0.000 2.132 291 M HA -0.132 4.350 4.480 0.004 0.000 0.263 291 M C 2.397 178.557 176.300 -0.232 0.000 1.065 291 M CA 0.967 56.166 55.300 -0.168 0.000 1.122 291 M CB -0.072 32.404 32.600 -0.207 0.000 1.365 291 M HN 0.021 nan 8.290 nan 0.000 0.411 292 V N -0.350 119.405 119.914 -0.265 0.000 2.343 292 V HA -0.268 3.855 4.120 0.004 0.000 0.247 292 V C 2.510 178.445 176.094 -0.264 0.000 1.051 292 V CA 2.161 64.264 62.300 -0.328 0.000 1.036 292 V CB -0.749 30.888 31.823 -0.311 0.000 0.654 292 V HN 0.526 nan 8.190 nan 0.000 0.451 293 S N -0.374 115.218 115.700 -0.179 0.000 2.359 293 S HA -0.184 4.289 4.470 0.004 0.000 0.224 293 S C 2.016 176.558 174.600 -0.095 0.000 1.035 293 S CA 1.962 60.088 58.200 -0.123 0.000 1.018 293 S CB -0.239 62.907 63.200 -0.090 0.000 0.876 293 S HN 0.328 nan 8.310 nan 0.000 0.448 294 V N 2.076 121.937 119.914 -0.087 0.000 2.332 294 V HA -0.179 3.943 4.120 0.004 0.000 0.248 294 V C 2.292 178.375 176.094 -0.019 0.000 1.055 294 V CA 2.091 64.376 62.300 -0.026 0.000 1.038 294 V CB -0.652 31.181 31.823 0.017 0.000 0.651 294 V HN 0.531 nan 8.190 nan 0.000 0.450 295 I N -0.666 119.794 120.570 -0.183 0.000 2.226 295 I HA -0.261 3.911 4.170 0.004 0.000 0.245 295 I C 2.321 178.397 176.117 -0.069 0.000 1.100 295 I CA 1.556 62.699 61.300 -0.260 0.000 1.374 295 I CB -0.334 37.248 38.000 -0.696 0.000 1.057 295 I HN 0.260 nan 8.210 nan 0.000 0.413 296 L N 0.435 121.583 121.223 -0.124 0.000 2.017 296 L HA -0.218 4.125 4.340 0.004 0.000 0.208 296 L C 2.601 179.507 176.870 0.059 0.000 1.073 296 L CA 1.567 56.398 54.840 -0.016 0.000 0.745 296 L CB -0.553 41.465 42.059 -0.068 0.000 0.894 296 L HN 0.139 nan 8.230 nan 0.000 0.432 297 K N -0.174 120.241 120.400 0.025 0.000 2.032 297 K HA -0.189 4.134 4.320 0.004 0.000 0.209 297 K C 2.258 178.894 176.600 0.060 0.000 1.048 297 K CA 1.467 57.775 56.287 0.035 0.000 0.927 297 K CB -0.178 32.331 32.500 0.014 0.000 0.712 297 K HN 0.234 nan 8.250 nan 0.000 0.441 298 R N 0.247 120.801 120.500 0.090 0.000 2.091 298 R HA -0.120 4.222 4.340 0.004 0.000 0.238 298 R C 2.613 178.975 176.300 0.103 0.000 1.136 298 R CA 1.507 57.661 56.100 0.091 0.000 0.959 298 R CB -0.421 29.970 30.300 0.151 0.000 0.856 298 R HN 0.126 nan 8.270 nan 0.000 0.437 299 S N 0.846 116.650 115.700 0.172 0.000 2.368 299 S HA -0.067 4.405 4.470 0.004 0.000 0.225 299 S C 1.933 176.604 174.600 0.119 0.000 1.030 299 S CA 0.957 59.273 58.200 0.192 0.000 0.999 299 S CB -0.105 63.291 63.200 0.327 0.000 0.844 299 S HN 0.226 nan 8.310 nan 0.000 0.459 300 L N 1.418 122.700 121.223 0.100 0.000 2.131 300 L HA -0.060 4.282 4.340 0.004 0.000 0.210 300 L C 1.824 178.724 176.870 0.051 0.000 1.092 300 L CA 0.904 55.782 54.840 0.065 0.000 0.759 300 L CB -0.517 41.573 42.059 0.052 0.000 0.903 300 L HN 0.295 nan 8.230 nan 0.000 0.435 301 N N 0.075 118.806 118.700 0.051 0.000 2.521 301 N HA -0.012 4.731 4.740 0.004 0.000 0.188 301 N C 1.337 176.878 175.510 0.052 0.000 1.146 301 N CA 1.009 54.083 53.050 0.041 0.000 0.893 301 N CB 0.489 38.992 38.487 0.027 0.000 0.975 301 N HN 0.403 nan 8.380 nan 0.000 0.451 302 G N 0.200 109.040 108.800 0.067 0.000 2.157 302 G HA2 -0.199 3.763 3.960 0.004 0.000 0.239 302 G HA3 -0.199 3.763 3.960 0.004 0.000 0.239 302 G C -0.766 174.209 174.900 0.125 0.000 0.982 302 G CA -0.198 44.954 45.100 0.086 0.000 0.650 302 G HN 0.255 nan 8.290 nan 0.000 0.527 303 D N 1.187 121.633 120.400 0.076 0.000 2.467 303 D HA 0.299 4.941 4.640 0.004 0.000 0.220 303 D C 0.169 176.472 176.300 0.005 0.000 1.103 303 D CA -0.424 53.551 54.000 -0.041 0.000 0.886 303 D CB 0.436 40.996 40.800 -0.401 0.000 1.025 303 D HN 0.140 nan 8.370 nan 0.000 0.514 304 N N 3.005 121.857 118.700 0.255 0.000 2.994 304 N HA 0.157 4.899 4.740 0.004 0.000 0.306 304 N C -0.657 175.107 175.510 0.423 0.000 1.348 304 N CA -0.097 53.175 53.050 0.370 0.000 1.109 304 N CB 0.054 38.720 38.487 0.298 0.000 1.415 304 N HN 0.380 nan 8.380 nan 0.000 0.529 305 F N -2.706 117.260 119.950 0.028 0.000 2.741 305 F HA 0.816 5.346 4.527 0.004 0.000 0.311 305 F C -0.064 174.982 175.800 -1.256 0.000 1.149 305 F CA -0.995 56.691 58.000 -0.523 0.000 0.930 305 F CB 1.032 39.912 39.000 -0.200 0.000 1.312 305 F HN -0.026 nan 8.300 nan 0.000 0.450 306 G N 0.068 108.036 108.800 -1.386 0.000 2.313 306 G HA2 0.529 4.491 3.960 0.004 0.000 0.296 306 G HA3 0.529 4.491 3.960 0.004 0.000 0.296 306 G C -2.706 171.804 174.900 -0.650 0.000 1.356 306 G CA -0.438 43.825 45.100 -1.397 0.000 0.833 306 G HN 1.140 nan 8.290 nan 0.000 0.552 307 V N -0.478 119.294 119.914 -0.237 0.000 2.760 307 V HA 0.734 4.857 4.120 0.004 0.000 0.309 307 V C -0.503 175.665 176.094 0.124 0.000 1.077 307 V CA -0.714 61.591 62.300 0.009 0.000 0.910 307 V CB 1.774 33.581 31.823 -0.027 0.000 1.008 307 V HN 0.852 nan 8.190 nan 0.000 0.424 308 V N 5.334 125.290 119.914 0.070 0.000 2.588 308 V HA 0.543 4.666 4.120 0.004 0.000 0.304 308 V C -0.406 175.777 176.094 0.148 0.000 1.042 308 V CA -0.470 61.895 62.300 0.108 0.000 0.877 308 V CB 2.090 33.863 31.823 -0.084 0.000 0.996 308 V HN 0.705 nan 8.190 nan 0.000 0.425 309 I N 4.855 125.535 120.570 0.183 0.000 2.336 309 I HA 0.491 4.663 4.170 0.004 0.000 0.292 309 I C -0.330 175.895 176.117 0.181 0.000 0.991 309 I CA -0.673 60.718 61.300 0.152 0.000 1.227 309 I CB 1.821 39.888 38.000 0.111 0.000 1.366 309 I HN 0.468 nan 8.210 nan 0.000 0.466 310 V N 8.506 128.495 119.914 0.125 0.000 2.407 310 V HA 0.573 4.695 4.120 0.004 0.000 0.291 310 V C -2.473 173.592 176.094 -0.049 0.000 1.018 310 V CA -2.093 60.236 62.300 0.048 0.000 0.842 310 V CB 1.748 33.511 31.823 -0.101 0.000 0.996 310 V HN 0.490 nan 8.190 nan 0.000 0.426 311 P HA 0.208 nan 4.420 nan 0.000 0.276 311 P C 0.545 177.779 177.300 -0.111 0.000 1.230 311 P CA 0.011 63.071 63.100 -0.067 0.000 0.776 311 P CB 1.004 32.660 31.700 -0.073 0.000 0.888 312 E N 2.228 122.362 120.200 -0.111 0.000 2.204 312 E HA -0.122 4.230 4.350 0.004 0.000 0.195 312 E C 1.676 178.233 176.600 -0.071 0.000 0.990 312 E CA 1.271 57.581 56.400 -0.150 0.000 0.821 312 E CB -0.971 28.636 29.700 -0.156 0.000 0.750 312 E HN 0.549 nan 8.360 nan 0.000 0.477 313 G N 1.053 109.843 108.800 -0.017 0.000 2.920 313 G HA2 -0.070 3.892 3.960 0.004 0.000 0.208 313 G HA3 -0.070 3.892 3.960 0.004 0.000 0.208 313 G C 1.328 176.320 174.900 0.153 0.000 1.159 313 G CA 0.137 45.287 45.100 0.083 0.000 0.784 313 G HN 0.217 nan 8.290 nan 0.000 0.535 314 L N 1.906 123.156 121.223 0.046 0.000 2.081 314 L HA -0.138 4.205 4.340 0.004 0.000 0.212 314 L C 2.687 179.660 176.870 0.171 0.000 1.080 314 L CA 1.850 56.744 54.840 0.090 0.000 0.754 314 L CB -0.365 41.712 42.059 0.029 0.000 0.893 314 L HN 0.479 nan 8.230 nan 0.000 0.433 315 I N -3.314 117.313 120.570 0.095 0.000 2.454 315 I HA -0.215 3.958 4.170 0.004 0.000 0.254 315 I C 1.620 177.797 176.117 0.099 0.000 1.156 315 I CA 1.463 62.802 61.300 0.065 0.000 1.433 315 I CB -0.754 37.236 38.000 -0.017 0.000 1.082 315 I HN 0.322 nan 8.210 nan 0.000 0.432 316 E N 0.221 120.519 120.200 0.164 0.000 2.502 316 E HA 0.052 4.405 4.350 0.004 0.000 0.194 316 E C 0.746 177.241 176.600 -0.175 0.000 1.062 316 E CA 0.503 56.930 56.400 0.045 0.000 0.867 316 E CB 0.126 29.844 29.700 0.030 0.000 0.888 316 E HN 0.591 nan 8.360 nan 0.000 0.510 317 F N -0.447 119.516 119.950 0.022 0.000 2.767 317 F HA 0.270 4.799 4.527 0.004 0.000 0.323 317 F C 0.592 176.406 175.800 0.023 0.000 1.091 317 F CA -0.359 57.650 58.000 0.015 0.000 1.192 317 F CB 0.826 39.829 39.000 0.004 0.000 1.056 317 F HN -0.153 nan 8.300 nan 0.000 0.571 318 I N 2.925 123.598 120.570 0.171 0.000 2.322 318 I HA 0.123 4.295 4.170 0.004 0.000 0.292 318 I C -1.485 174.672 176.117 0.068 0.000 1.060 318 I CA -1.622 59.745 61.300 0.112 0.000 1.309 318 I CB 0.818 38.875 38.000 0.095 0.000 1.415 318 I HN -0.150 nan 8.210 nan 0.000 0.492 319 P HA -0.259 nan 4.420 nan 0.000 0.216 319 P C 1.288 178.624 177.300 0.060 0.000 1.157 319 P CA 1.503 64.632 63.100 0.048 0.000 0.880 319 P CB 0.075 31.805 31.700 0.050 0.000 0.791 320 E N -0.774 119.470 120.200 0.074 0.000 2.153 320 E HA -0.110 4.243 4.350 0.004 0.000 0.194 320 E C 1.619 178.227 176.600 0.014 0.000 0.988 320 E CA 1.265 57.712 56.400 0.077 0.000 0.811 320 E CB -0.994 28.754 29.700 0.079 0.000 0.746 320 E HN 0.075 nan 8.360 nan 0.000 0.466 321 V N 1.428 121.346 119.914 0.006 0.000 2.446 321 V HA -0.154 3.968 4.120 0.004 0.000 0.244 321 V C 2.524 178.607 176.094 -0.019 0.000 1.039 321 V CA 1.664 63.950 62.300 -0.023 0.000 1.045 321 V CB -0.543 31.266 31.823 -0.023 0.000 0.681 321 V HN 0.234 nan 8.190 nan 0.000 0.459 322 K N 0.327 120.731 120.400 0.007 0.000 2.032 322 K HA -0.232 4.091 4.320 0.004 0.000 0.209 322 K C 2.494 179.107 176.600 0.021 0.000 1.048 322 K CA 1.937 58.233 56.287 0.015 0.000 0.927 322 K CB -0.313 32.178 32.500 -0.015 0.000 0.712 322 K HN 0.373 nan 8.250 nan 0.000 0.441 323 S N 0.677 116.391 115.700 0.023 0.000 2.370 323 S HA -0.149 4.324 4.470 0.004 0.000 0.226 323 S C 1.864 176.472 174.600 0.014 0.000 1.033 323 S CA 1.249 59.471 58.200 0.038 0.000 1.011 323 S CB -0.317 62.931 63.200 0.080 0.000 0.852 323 S HN 0.373 nan 8.310 nan 0.000 0.457 324 L N 1.550 122.760 121.223 -0.021 0.000 2.012 324 L HA -0.013 4.329 4.340 0.004 0.000 0.210 324 L C 2.254 179.065 176.870 -0.098 0.000 1.073 324 L CA 2.021 56.823 54.840 -0.064 0.000 0.748 324 L CB -0.676 41.340 42.059 -0.072 0.000 0.891 324 L HN 0.376 nan 8.230 nan 0.000 0.431 325 M N -1.391 118.141 119.600 -0.113 0.000 2.159 325 M HA -0.227 4.255 4.480 0.004 0.000 0.263 325 M C 2.243 178.495 176.300 -0.081 0.000 1.063 325 M CA 1.709 56.877 55.300 -0.222 0.000 1.110 325 M CB -0.456 31.936 32.600 -0.346 0.000 1.374 325 M HN 0.296 nan 8.290 nan 0.000 0.411 326 L N -0.268 120.987 121.223 0.054 0.000 2.083 326 L HA -0.214 4.129 4.340 0.004 0.000 0.209 326 L C 2.478 179.388 176.870 0.065 0.000 1.083 326 L CA 1.357 56.263 54.840 0.109 0.000 0.752 326 L CB -0.543 41.568 42.059 0.088 0.000 0.899 326 L HN 0.370 nan 8.230 nan 0.000 0.433 327 E N 0.354 120.570 120.200 0.027 0.000 2.072 327 E HA -0.201 4.152 4.350 0.004 0.000 0.191 327 E C 2.369 178.990 176.600 0.033 0.000 0.985 327 E CA 0.820 57.239 56.400 0.033 0.000 0.801 327 E CB 0.019 29.730 29.700 0.019 0.000 0.750 327 E HN 0.412 nan 8.360 nan 0.000 0.452 328 L N 0.217 121.401 121.223 -0.066 0.000 2.042 328 L HA -0.267 4.076 4.340 0.004 0.000 0.210 328 L C 2.809 179.703 176.870 0.040 0.000 1.076 328 L CA 1.023 55.778 54.840 -0.142 0.000 0.749 328 L CB -0.547 41.216 42.059 -0.493 0.000 0.893 328 L HN 0.396 nan 8.230 nan 0.000 0.432 329 C N 0.345 119.662 119.300 0.029 0.000 2.436 329 C HA -0.231 4.231 4.460 0.004 0.000 0.277 329 C C 2.609 177.734 174.990 0.226 0.000 1.241 329 C CA 1.516 60.626 59.018 0.154 0.000 1.721 329 C CB -0.637 27.226 27.740 0.204 0.000 2.043 329 C HN 0.664 nan 8.230 nan 0.000 0.472 330 D N -0.198 120.303 120.400 0.169 0.000 2.133 330 D HA -0.142 4.500 4.640 0.004 0.000 0.195 330 D C 1.885 178.294 176.300 0.183 0.000 0.997 330 D CA 1.586 55.678 54.000 0.154 0.000 0.840 330 D CB -0.208 40.658 40.800 0.111 0.000 0.947 330 D HN 0.579 nan 8.370 nan 0.000 0.452 331 I N -0.534 120.177 120.570 0.234 0.000 2.252 331 I HA -0.159 4.013 4.170 0.004 0.000 0.245 331 I C 1.919 178.236 176.117 0.332 0.000 1.102 331 I CA 0.529 61.997 61.300 0.280 0.000 1.385 331 I CB -0.288 37.931 38.000 0.364 0.000 1.064 331 I HN 0.100 nan 8.210 nan 0.000 0.414 332 F N 2.024 122.097 119.950 0.204 0.000 2.128 332 F HA -0.213 4.316 4.527 0.004 0.000 0.295 332 F C 2.096 177.965 175.800 0.114 0.000 1.100 332 F CA 1.646 59.659 58.000 0.022 0.000 1.260 332 F CB -0.289 38.682 39.000 -0.049 0.000 1.009 332 F HN 0.032 nan 8.300 nan 0.000 0.476 333 D N 0.313 120.809 120.400 0.159 0.000 2.263 333 D HA -0.133 4.509 4.640 0.004 0.000 0.208 333 D C 1.885 178.181 176.300 -0.007 0.000 0.971 333 D CA 1.165 55.204 54.000 0.065 0.000 0.867 333 D CB -0.148 40.768 40.800 0.193 0.000 0.929 333 D HN 0.423 nan 8.370 nan 0.000 0.492 334 K N -0.303 120.113 120.400 0.028 0.000 2.354 334 K HA 0.147 4.470 4.320 0.004 0.000 0.194 334 K C 0.401 176.999 176.600 -0.005 0.000 1.045 334 K CA 0.134 56.433 56.287 0.020 0.000 1.026 334 K CB 0.744 33.273 32.500 0.049 0.000 0.866 334 K HN -0.014 nan 8.250 nan 0.000 0.530 335 N N 1.376 120.080 118.700 0.007 0.000 2.553 335 N HA 0.039 4.782 4.740 0.004 0.000 0.298 335 N C 0.070 175.572 175.510 -0.013 0.000 1.596 335 N CA 0.068 53.112 53.050 -0.010 0.000 0.910 335 N CB 1.160 39.645 38.487 -0.003 0.000 1.336 335 N HN 0.179 nan 8.380 nan 0.000 0.497 336 E N 0.918 121.032 120.200 -0.144 0.000 2.110 336 E HA -0.103 4.250 4.350 0.004 0.000 0.193 336 E C 1.832 178.379 176.600 -0.088 0.000 0.988 336 E CA 0.940 57.164 56.400 -0.294 0.000 0.804 336 E CB 0.141 29.591 29.700 -0.416 0.000 0.745 336 E HN 0.450 nan 8.360 nan 0.000 0.458 337 G N 0.605 109.357 108.800 -0.081 0.000 2.448 337 G HA2 -0.261 3.701 3.960 0.004 0.000 0.219 337 G HA3 -0.261 3.701 3.960 0.004 0.000 0.219 337 G C 1.292 176.143 174.900 -0.082 0.000 1.127 337 G CA 0.503 45.567 45.100 -0.060 0.000 0.766 337 G HN 0.269 nan 8.290 nan 0.000 0.552 338 E N -0.494 119.603 120.200 -0.172 0.000 2.150 338 E HA -0.044 4.308 4.350 0.004 0.000 0.193 338 E C 1.862 178.260 176.600 -0.337 0.000 0.985 338 E CA 0.594 56.805 56.400 -0.315 0.000 0.814 338 E CB -0.144 29.239 29.700 -0.529 0.000 0.752 338 E HN 0.604 nan 8.360 nan 0.000 0.466 339 F N 0.763 120.675 119.950 -0.064 0.000 2.615 339 F HA 0.021 4.551 4.527 0.004 0.000 0.297 339 F C 2.102 177.940 175.800 0.064 0.000 1.124 339 F CA 0.183 58.198 58.000 0.024 0.000 1.451 339 F CB 0.097 39.198 39.000 0.168 0.000 1.103 339 F HN -0.193 nan 8.300 nan 0.000 0.569 340 K N 0.358 120.860 120.400 0.170 0.000 2.090 340 K HA -0.242 4.080 4.320 0.004 0.000 0.218 340 K C 2.130 178.797 176.600 0.111 0.000 1.055 340 K CA 1.862 58.222 56.287 0.121 0.000 0.941 340 K CB -0.976 31.553 32.500 0.049 0.000 0.722 340 K HN 0.444 nan 8.250 nan 0.000 0.458 341 G N -0.278 108.569 108.800 0.079 0.000 2.939 341 G HA2 0.169 4.132 3.960 0.004 0.000 0.216 341 G HA3 0.169 4.132 3.960 0.004 0.000 0.216 341 G C 0.630 175.572 174.900 0.071 0.000 1.125 341 G CA -0.365 44.773 45.100 0.063 0.000 0.766 341 G HN 0.019 nan 8.290 nan 0.000 0.541 342 L N 1.725 123.004 121.223 0.093 0.000 2.436 342 L HA 0.248 4.591 4.340 0.004 0.000 0.265 342 L C 0.686 177.615 176.870 0.099 0.000 1.168 342 L CA -0.864 54.027 54.840 0.086 0.000 0.815 342 L CB 0.764 42.875 42.059 0.087 0.000 1.109 342 L HN 0.328 nan 8.230 nan 0.000 0.462 343 N N 0.764 119.506 118.700 0.070 0.000 2.294 343 N HA 0.049 4.792 4.740 0.004 0.000 0.248 343 N C 0.681 176.239 175.510 0.080 0.000 1.300 343 N CA -0.496 52.585 53.050 0.052 0.000 0.925 343 N CB 0.764 39.262 38.487 0.018 0.000 1.188 343 N HN 0.553 nan 8.380 nan 0.000 0.512 344 I N -0.634 119.952 120.570 0.026 0.000 2.439 344 I HA -0.122 4.051 4.170 0.004 0.000 0.251 344 I C 1.587 177.790 176.117 0.142 0.000 1.139 344 I CA 1.323 62.655 61.300 0.053 0.000 1.438 344 I CB -0.270 37.661 38.000 -0.114 0.000 1.085 344 I HN 0.588 nan 8.210 nan 0.000 0.427 345 E N 0.238 120.476 120.200 0.064 0.000 2.072 345 E HA -0.206 4.146 4.350 0.004 0.000 0.191 345 E C 2.066 178.790 176.600 0.206 0.000 0.985 345 E CA 1.037 57.552 56.400 0.192 0.000 0.801 345 E CB -0.126 29.636 29.700 0.104 0.000 0.750 345 E HN 0.164 nan 8.360 nan 0.000 0.452 346 K N -0.163 120.321 120.400 0.139 0.000 2.155 346 K HA 0.063 4.385 4.320 0.004 0.000 0.203 346 K C 1.894 178.579 176.600 0.142 0.000 1.052 346 K CA 0.916 57.269 56.287 0.109 0.000 0.948 346 K CB -0.013 32.524 32.500 0.062 0.000 0.728 346 K HN 0.123 nan 8.250 nan 0.000 0.448 347 M N 0.193 119.935 119.600 0.237 0.000 2.099 347 M HA -0.180 4.303 4.480 0.004 0.000 0.262 347 M C 2.113 178.686 176.300 0.455 0.000 1.067 347 M CA 1.475 57.005 55.300 0.384 0.000 1.124 347 M CB -0.212 32.672 32.600 0.474 0.000 1.353 347 M HN -0.018 nan 8.290 nan 0.000 0.410 348 K N 0.878 121.564 120.400 0.476 0.000 2.044 348 K HA -0.223 4.100 4.320 0.004 0.000 0.210 348 K C 1.609 178.396 176.600 0.311 0.000 1.049 348 K CA 1.858 58.423 56.287 0.465 0.000 0.927 348 K CB -0.259 32.528 32.500 0.477 0.000 0.713 348 K HN 0.446 nan 8.250 nan 0.000 0.443 349 E N 0.156 120.487 120.200 0.219 0.000 2.085 349 E HA -0.183 4.170 4.350 0.004 0.000 0.194 349 E C 2.134 178.778 176.600 0.073 0.000 0.994 349 E CA 1.451 57.926 56.400 0.125 0.000 0.801 349 E CB -0.120 29.631 29.700 0.083 0.000 0.743 349 E HN 0.357 nan 8.360 nan 0.000 0.453 350 I N -0.002 120.586 120.570 0.029 0.000 2.163 350 I HA -0.237 3.936 4.170 0.004 0.000 0.240 350 I C 2.047 178.174 176.117 0.016 0.000 1.081 350 I CA 1.052 62.299 61.300 -0.089 0.000 1.353 350 I CB -0.375 37.394 38.000 -0.386 0.000 1.054 350 I HN 0.056 nan 8.210 nan 0.000 0.407 351 F N 0.676 120.727 119.950 0.169 0.000 2.065 351 F HA -0.271 4.258 4.527 0.004 0.000 0.298 351 F C 2.599 178.347 175.800 -0.086 0.000 1.112 351 F CA 1.474 59.503 58.000 0.048 0.000 1.212 351 F CB -0.641 38.317 39.000 -0.070 0.000 0.975 351 F HN -0.179 nan 8.300 nan 0.000 0.476 352 V N -0.022 119.956 119.914 0.106 0.000 2.332 352 V HA -0.362 3.761 4.120 0.004 0.000 0.248 352 V C 2.482 178.601 176.094 0.042 0.000 1.055 352 V CA 1.890 64.215 62.300 0.042 0.000 1.038 352 V CB -1.251 30.629 31.823 0.094 0.000 0.651 352 V HN 0.411 nan 8.190 nan 0.000 0.450 353 A N -0.803 122.042 122.820 0.042 0.000 2.019 353 A HA -0.188 4.135 4.320 0.004 0.000 0.219 353 A C 2.207 179.803 177.584 0.020 0.000 1.164 353 A CA 1.715 53.765 52.037 0.021 0.000 0.644 353 A CB -0.288 18.712 19.000 0.001 0.000 0.805 353 A HN 0.578 nan 8.150 nan 0.000 0.449 354 K N -1.061 119.361 120.400 0.036 0.000 2.353 354 K HA 0.329 4.651 4.320 0.004 0.000 0.195 354 K C -0.254 176.378 176.600 0.053 0.000 1.031 354 K CA -0.296 56.017 56.287 0.044 0.000 1.079 354 K CB 0.171 32.704 32.500 0.056 0.000 0.857 354 K HN 0.361 nan 8.250 nan 0.000 0.535 355 L N 2.384 123.631 121.223 0.039 0.000 2.439 355 L HA 0.031 4.374 4.340 0.004 0.000 0.269 355 L C 0.701 177.586 176.870 0.025 0.000 1.179 355 L CA -0.352 54.499 54.840 0.018 0.000 0.828 355 L CB 0.847 42.884 42.059 -0.037 0.000 1.106 355 L HN 0.150 nan 8.230 nan 0.000 0.467 356 S N 0.491 116.211 115.700 0.034 0.000 2.576 356 S HA 0.003 4.475 4.470 0.004 0.000 0.272 356 S C 0.633 175.264 174.600 0.051 0.000 1.352 356 S CA -0.762 57.468 58.200 0.051 0.000 1.021 356 S CB 0.799 64.045 63.200 0.076 0.000 0.887 356 S HN 0.594 nan 8.310 nan 0.000 0.542 357 D N 0.570 121.010 120.400 0.066 0.000 2.123 357 D HA -0.145 4.497 4.640 0.004 0.000 0.196 357 D C 1.491 177.843 176.300 0.086 0.000 0.992 357 D CA 1.706 55.745 54.000 0.066 0.000 0.833 357 D CB -0.516 40.325 40.800 0.068 0.000 0.954 357 D HN 0.792 nan 8.370 nan 0.000 0.455 358 Y N 1.179 121.486 120.300 0.013 0.000 2.114 358 Y HA -0.200 4.353 4.550 0.004 0.000 0.284 358 Y C 2.180 178.090 175.900 0.017 0.000 1.143 358 Y CA 1.429 59.536 58.100 0.012 0.000 1.135 358 Y CB -0.292 38.173 38.460 0.008 0.000 0.980 358 Y HN -0.194 nan 8.280 nan 0.000 0.499 359 M N 0.617 120.092 119.600 -0.209 0.000 2.213 359 M HA -0.164 4.318 4.480 0.004 0.000 0.263 359 M C 2.211 178.420 176.300 -0.152 0.000 1.062 359 M CA 1.642 56.784 55.300 -0.262 0.000 1.105 359 M CB -1.052 31.493 32.600 -0.092 0.000 1.385 359 M HN 0.333 nan 8.290 nan 0.000 0.417 360 K N -0.219 120.138 120.400 -0.071 0.000 2.057 360 K HA -0.085 4.238 4.320 0.004 0.000 0.206 360 K C 1.992 178.590 176.600 -0.002 0.000 1.050 360 K CA 1.518 57.801 56.287 -0.007 0.000 0.935 360 K CB -0.353 32.154 32.500 0.010 0.000 0.715 360 K HN 0.349 nan 8.250 nan 0.000 0.439 361 G N 0.470 109.238 108.800 -0.053 0.000 2.418 361 G HA2 -0.214 3.749 3.960 0.004 0.000 0.217 361 G HA3 -0.214 3.749 3.960 0.004 0.000 0.217 361 G C 1.467 176.305 174.900 -0.104 0.000 1.158 361 G CA 0.983 46.047 45.100 -0.060 0.000 0.771 361 G HN 0.192 nan 8.290 nan 0.000 0.545 362 V N -0.065 119.728 119.914 -0.202 0.000 2.255 362 V HA -0.249 3.874 4.120 0.004 0.000 0.247 362 V C 2.285 178.312 176.094 -0.112 0.000 1.051 362 V CA 2.004 64.184 62.300 -0.201 0.000 1.018 362 V CB -0.793 30.829 31.823 -0.335 0.000 0.641 362 V HN 0.470 nan 8.190 nan 0.000 0.445 363 Y N 0.409 120.592 120.300 -0.195 0.000 2.128 363 Y HA -0.221 4.331 4.550 0.004 0.000 0.284 363 Y C 2.201 178.001 175.900 -0.167 0.000 1.154 363 Y CA 1.761 59.752 58.100 -0.180 0.000 1.149 363 Y CB -0.268 38.096 38.460 -0.160 0.000 0.976 363 Y HN 0.132 nan 8.280 nan 0.000 0.505 364 L N -0.029 121.146 121.223 -0.081 0.000 2.465 364 L HA -0.122 4.221 4.340 0.004 0.000 0.224 364 L C 2.449 179.218 176.870 -0.168 0.000 1.145 364 L CA 1.175 55.930 54.840 -0.141 0.000 0.834 364 L CB -0.610 41.435 42.059 -0.023 0.000 0.944 364 L HN 0.374 nan 8.230 nan 0.000 0.451 365 S N -0.545 115.061 115.700 -0.157 0.000 2.489 365 S HA 0.054 4.527 4.470 0.004 0.000 0.228 365 S C 0.848 175.339 174.600 -0.182 0.000 0.995 365 S CA -0.165 57.951 58.200 -0.139 0.000 0.934 365 S CB -0.337 62.800 63.200 -0.106 0.000 0.771 365 S HN 0.232 nan 8.310 nan 0.000 0.522 366 L N 2.452 123.514 121.223 -0.269 0.000 2.436 366 L HA 0.402 4.745 4.340 0.004 0.000 0.265 366 L C -2.135 174.535 176.870 -0.333 0.000 1.168 366 L CA -2.449 52.200 54.840 -0.319 0.000 0.815 366 L CB -0.094 41.715 42.059 -0.417 0.000 1.109 366 L HN 0.044 nan 8.230 nan 0.000 0.462 367 P HA -0.054 nan 4.420 nan 0.000 0.267 367 P C 0.565 177.644 177.300 -0.368 0.000 1.200 367 P CA -0.293 62.646 63.100 -0.268 0.000 0.772 367 P CB 0.786 32.355 31.700 -0.220 0.000 0.855 368 L N 3.476 124.572 121.223 -0.212 0.000 2.043 368 L HA -0.197 4.145 4.340 0.004 0.000 0.212 368 L C 2.316 179.032 176.870 -0.257 0.000 1.075 368 L CA 1.943 56.610 54.840 -0.289 0.000 0.752 368 L CB -1.440 40.549 42.059 -0.118 0.000 0.891 368 L HN 0.452 nan 8.230 nan 0.000 0.432 369 F N -2.038 117.852 119.950 -0.100 0.000 2.216 369 F HA -0.154 4.376 4.527 0.004 0.000 0.300 369 F C 1.992 177.761 175.800 -0.052 0.000 1.085 369 F CA 1.011 59.017 58.000 0.010 0.000 1.326 369 F CB -0.834 38.181 39.000 0.024 0.000 1.027 369 F HN -0.029 nan 8.300 nan 0.000 0.497 370 I N 1.152 121.207 120.570 -0.858 0.000 2.286 370 I HA -0.179 3.993 4.170 0.004 0.000 0.245 370 I C 2.432 178.275 176.117 -0.458 0.000 1.104 370 I CA 1.096 61.991 61.300 -0.675 0.000 1.397 370 I CB -1.423 36.112 38.000 -0.774 0.000 1.072 370 I HN 0.364 nan 8.210 nan 0.000 0.417 371 Q N 0.295 119.742 119.800 -0.589 0.000 2.096 371 Q HA -0.232 4.110 4.340 0.004 0.000 0.208 371 Q C 2.328 178.142 176.000 -0.310 0.000 0.993 371 Q CA 1.944 57.330 55.803 -0.695 0.000 0.862 371 Q CB -0.315 27.830 28.738 -0.989 0.000 0.915 371 Q HN 0.440 nan 8.270 nan 0.000 0.416 372 F N 0.834 120.737 119.950 -0.078 0.000 2.163 372 F HA -0.128 4.401 4.527 0.004 0.000 0.297 372 F C 2.462 178.232 175.800 -0.049 0.000 1.094 372 F CA 0.378 58.372 58.000 -0.010 0.000 1.290 372 F CB 0.010 39.024 39.000 0.024 0.000 1.017 372 F HN 0.006 nan 8.300 nan 0.000 0.483 373 E N 0.703 120.963 120.200 0.099 0.000 2.160 373 E HA -0.179 4.173 4.350 0.004 0.000 0.195 373 E C 2.386 178.937 176.600 -0.081 0.000 0.991 373 E CA 0.864 57.270 56.400 0.009 0.000 0.810 373 E CB -0.506 29.185 29.700 -0.014 0.000 0.742 373 E HN 0.471 nan 8.360 nan 0.000 0.466 374 L N 0.425 121.570 121.223 -0.130 0.000 2.017 374 L HA -0.183 4.159 4.340 0.004 0.000 0.208 374 L C 2.558 179.267 176.870 -0.268 0.000 1.073 374 L CA 0.990 55.708 54.840 -0.204 0.000 0.745 374 L CB -0.504 41.452 42.059 -0.172 0.000 0.894 374 L HN 0.123 nan 8.230 nan 0.000 0.432 375 I N 0.064 120.505 120.570 -0.214 0.000 2.118 375 I HA -0.356 3.817 4.170 0.004 0.000 0.241 375 I C 2.547 178.532 176.117 -0.220 0.000 1.070 375 I CA 1.631 62.755 61.300 -0.293 0.000 1.327 375 I CB -0.377 37.571 38.000 -0.087 0.000 1.034 375 I HN 0.228 nan 8.210 nan 0.000 0.405 376 K N 0.207 120.544 120.400 -0.104 0.000 2.103 376 K HA -0.166 4.156 4.320 0.004 0.000 0.207 376 K C 2.353 178.889 176.600 -0.107 0.000 1.048 376 K CA 1.504 57.743 56.287 -0.081 0.000 0.930 376 K CB -0.271 32.218 32.500 -0.017 0.000 0.716 376 K HN 0.141 nan 8.250 nan 0.000 0.444 377 S N 0.721 116.334 115.700 -0.146 0.000 2.359 377 S HA -0.137 4.335 4.470 0.004 0.000 0.224 377 S C 1.837 176.334 174.600 -0.172 0.000 1.035 377 S CA 1.075 59.181 58.200 -0.156 0.000 1.018 377 S CB -0.101 62.947 63.200 -0.254 0.000 0.876 377 S HN 0.126 nan 8.310 nan 0.000 0.448 378 I N 1.601 121.988 120.570 -0.307 0.000 2.202 378 I HA -0.076 4.096 4.170 0.004 0.000 0.242 378 I C 2.171 178.162 176.117 -0.211 0.000 1.091 378 I CA 1.153 62.291 61.300 -0.270 0.000 1.368 378 I CB -1.515 36.243 38.000 -0.404 0.000 1.058 378 I HN 0.339 nan 8.210 nan 0.000 0.410 379 L N 0.156 121.199 121.223 -0.300 0.000 2.201 379 L HA -0.116 4.226 4.340 0.004 0.000 0.212 379 L C 1.149 177.967 176.870 -0.086 0.000 1.105 379 L CA 1.029 55.683 54.840 -0.310 0.000 0.775 379 L CB -0.445 41.442 42.059 -0.286 0.000 0.913 379 L HN 0.257 nan 8.230 nan 0.000 0.440 380 E N 0.201 120.383 120.200 -0.030 0.000 2.405 380 E HA 0.135 4.487 4.350 0.004 0.000 0.214 380 E C -0.076 176.577 176.600 0.089 0.000 1.101 380 E CA -0.271 56.153 56.400 0.040 0.000 1.254 380 E CB 0.308 30.030 29.700 0.037 0.000 1.240 380 E HN 0.276 nan 8.360 nan 0.000 0.439 381 R N 2.328 122.899 120.500 0.118 0.000 2.570 381 R HA -0.011 4.332 4.340 0.004 0.000 0.277 381 R C 0.318 176.720 176.300 0.171 0.000 1.039 381 R CA -0.089 56.095 56.100 0.141 0.000 1.065 381 R CB 0.309 30.679 30.300 0.115 0.000 0.964 381 R HN 0.227 nan 8.270 nan 0.000 0.428 382 D N 3.643 124.127 120.400 0.140 0.000 2.398 382 D HA 0.048 4.691 4.640 0.004 0.000 0.247 382 D C -1.784 174.644 176.300 0.213 0.000 1.227 382 D CA -1.957 52.141 54.000 0.163 0.000 0.980 382 D CB 0.191 41.084 40.800 0.156 0.000 1.106 382 D HN 0.128 nan 8.370 nan 0.000 0.493 383 P HA -0.152 nan 4.420 nan 0.000 0.220 383 P C 0.666 177.979 177.300 0.022 0.000 1.144 383 P CA 1.238 64.379 63.100 0.068 0.000 0.800 383 P CB -0.066 31.578 31.700 -0.093 0.000 0.772 384 H N -2.703 116.450 119.070 0.139 0.000 2.539 384 H HA 0.273 4.831 4.556 0.004 0.000 0.269 384 H C 1.477 176.790 175.328 -0.025 0.000 0.980 384 H CA 0.971 57.068 56.048 0.083 0.000 1.152 384 H CB 0.152 29.931 29.762 0.028 0.000 1.407 384 H HN 0.169 nan 8.280 nan 0.000 0.564 385 G N 1.398 110.177 108.800 -0.035 0.000 2.175 385 G HA2 -0.249 3.713 3.960 0.004 0.000 0.244 385 G HA3 -0.249 3.713 3.960 0.004 0.000 0.244 385 G C 0.017 174.696 174.900 -0.368 0.000 0.982 385 G CA -0.360 44.437 45.100 -0.506 0.000 0.641 385 G HN 0.284 nan 8.290 nan 0.000 0.527 386 N N 0.620 119.218 118.700 -0.170 0.000 2.483 386 N HA 0.320 5.063 4.740 0.004 0.000 0.264 386 N C 0.646 176.110 175.510 -0.076 0.000 1.197 386 N CA 0.192 53.135 53.050 -0.178 0.000 0.927 386 N CB 0.299 38.753 38.487 -0.055 0.000 1.065 386 N HN 0.291 nan 8.380 nan 0.000 0.461 387 F N 0.563 120.473 119.950 -0.065 0.000 2.545 387 F HA -0.053 4.477 4.527 0.004 0.000 0.348 387 F C 1.679 177.464 175.800 -0.025 0.000 1.163 387 F CA -0.523 57.442 58.000 -0.058 0.000 1.331 387 F CB 0.388 39.347 39.000 -0.067 0.000 1.138 387 F HN 0.346 nan 8.300 nan 0.000 0.602 388 N N 2.134 120.950 118.700 0.194 0.000 2.555 388 N HA 0.084 4.826 4.740 0.004 0.000 0.244 388 N C 0.523 176.081 175.510 0.079 0.000 1.114 388 N CA -0.266 52.853 53.050 0.115 0.000 0.963 388 N CB 0.829 39.368 38.487 0.086 0.000 1.276 388 N HN 0.523 nan 8.380 nan 0.000 0.510 389 V N 0.976 120.941 119.914 0.084 0.000 2.788 389 V HA 0.018 4.141 4.120 0.004 0.000 0.251 389 V C 1.809 177.887 176.094 -0.027 0.000 1.068 389 V CA 0.971 63.287 62.300 0.027 0.000 1.090 389 V CB -0.550 31.300 31.823 0.045 0.000 0.710 389 V HN 0.377 nan 8.190 nan 0.000 0.467 390 S N 1.808 117.530 115.700 0.038 0.000 2.400 390 S HA -0.203 4.270 4.470 0.004 0.000 0.232 390 S C 2.019 176.656 174.600 0.062 0.000 1.025 390 S CA 2.216 60.463 58.200 0.079 0.000 0.993 390 S CB -0.438 62.915 63.200 0.255 0.000 0.808 390 S HN 0.911 nan 8.310 nan 0.000 0.478 391 R N 0.963 121.511 120.500 0.081 0.000 2.236 391 R HA 0.099 4.442 4.340 0.004 0.000 0.208 391 R C 0.117 176.410 176.300 -0.011 0.000 1.036 391 R CA 0.384 56.526 56.100 0.070 0.000 1.001 391 R CB -0.394 29.954 30.300 0.079 0.000 0.896 391 R HN 0.129 nan 8.270 nan 0.000 0.464 392 V N 4.499 124.371 119.914 -0.070 0.000 2.439 392 V HA 0.160 4.283 4.120 0.004 0.000 0.271 392 V C -1.924 174.079 176.094 -0.151 0.000 1.040 392 V CA -1.585 60.656 62.300 -0.098 0.000 1.002 392 V CB 1.125 32.876 31.823 -0.119 0.000 1.000 392 V HN 0.230 nan 8.190 nan 0.000 0.477 393 P HA 0.132 nan 4.420 nan 0.000 0.230 393 P C 0.964 178.202 177.300 -0.104 0.000 1.791 393 P CA -0.103 62.950 63.100 -0.077 0.000 1.020 393 P CB 0.287 32.035 31.700 0.079 0.000 1.977 394 T N 0.851 115.269 114.554 -0.227 0.000 2.737 394 T HA -0.185 4.167 4.350 0.004 0.000 0.269 394 T C 1.722 176.186 174.700 -0.393 0.000 1.040 394 T CA 1.752 63.665 62.100 -0.311 0.000 1.142 394 T CB -0.214 68.429 68.868 -0.375 0.000 0.861 394 T HN 0.436 nan 8.240 nan 0.000 0.456 395 E N 2.271 122.284 120.200 -0.312 0.000 2.110 395 E HA -0.202 4.151 4.350 0.004 0.000 0.193 395 E C 1.779 178.342 176.600 -0.061 0.000 0.988 395 E CA 1.346 57.637 56.400 -0.182 0.000 0.804 395 E CB -0.350 29.329 29.700 -0.036 0.000 0.745 395 E HN 0.439 nan 8.360 nan 0.000 0.458 396 K N 0.269 120.660 120.400 -0.014 0.000 2.148 396 K HA -0.060 4.263 4.320 0.004 0.000 0.204 396 K C 2.360 179.078 176.600 0.197 0.000 1.050 396 K CA 1.026 57.352 56.287 0.065 0.000 0.942 396 K CB -0.259 32.297 32.500 0.094 0.000 0.724 396 K HN 0.089 nan 8.250 nan 0.000 0.446 397 L N 0.834 122.158 121.223 0.169 0.000 1.994 397 L HA -0.157 4.185 4.340 0.004 0.000 0.208 397 L C 1.972 178.944 176.870 0.170 0.000 1.071 397 L CA 1.717 56.618 54.840 0.102 0.000 0.745 397 L CB -0.600 41.426 42.059 -0.055 0.000 0.892 397 L HN -0.030 nan 8.230 nan 0.000 0.431 398 F N 0.326 120.233 119.950 -0.072 0.000 2.043 398 F HA -0.290 4.240 4.527 0.004 0.000 0.297 398 F C 2.542 178.189 175.800 -0.255 0.000 1.118 398 F CA 1.781 59.709 58.000 -0.121 0.000 1.202 398 F CB -1.130 37.831 39.000 -0.064 0.000 0.965 398 F HN 0.102 nan 8.300 nan 0.000 0.482 399 I N -0.301 120.169 120.570 -0.167 0.000 2.163 399 I HA -0.325 3.848 4.170 0.004 0.000 0.243 399 I C 2.491 178.584 176.117 -0.041 0.000 1.085 399 I CA 1.868 62.998 61.300 -0.284 0.000 1.347 399 I CB -0.508 37.320 38.000 -0.288 0.000 1.044 399 I HN 0.188 nan 8.210 nan 0.000 0.408 400 E N 0.962 121.175 120.200 0.021 0.000 2.051 400 E HA -0.245 4.108 4.350 0.004 0.000 0.192 400 E C 2.368 178.969 176.600 0.001 0.000 0.991 400 E CA 1.378 57.809 56.400 0.051 0.000 0.799 400 E CB -0.034 29.747 29.700 0.135 0.000 0.748 400 E HN 0.383 nan 8.360 nan 0.000 0.449 401 M N 0.063 119.652 119.600 -0.019 0.000 2.175 401 M HA -0.107 4.376 4.480 0.004 0.000 0.264 401 M C 2.260 178.478 176.300 -0.136 0.000 1.063 401 M CA 1.149 56.409 55.300 -0.066 0.000 1.119 401 M CB -0.125 32.440 32.600 -0.058 0.000 1.377 401 M HN 0.207 nan 8.290 nan 0.000 0.415 402 I N -0.198 120.262 120.570 -0.184 0.000 2.252 402 I HA -0.292 3.880 4.170 0.004 0.000 0.245 402 I C 2.562 178.435 176.117 -0.406 0.000 1.102 402 I CA 1.290 62.393 61.300 -0.328 0.000 1.385 402 I CB -0.380 37.392 38.000 -0.379 0.000 1.064 402 I HN 0.353 nan 8.210 nan 0.000 0.414 403 Q N 0.470 120.129 119.800 -0.234 0.000 2.112 403 Q HA -0.233 4.110 4.340 0.004 0.000 0.206 403 Q C 2.330 178.262 176.000 -0.113 0.000 0.987 403 Q CA 2.393 58.132 55.803 -0.107 0.000 0.858 403 Q CB 0.032 28.838 28.738 0.112 0.000 0.905 403 Q HN 0.418 nan 8.270 nan 0.000 0.420 404 S N -0.258 115.383 115.700 -0.098 0.000 2.355 404 S HA -0.081 4.391 4.470 0.004 0.000 0.222 404 S C 1.744 176.277 174.600 -0.112 0.000 1.031 404 S CA 0.797 58.950 58.200 -0.079 0.000 0.993 404 S CB -0.095 63.067 63.200 -0.062 0.000 0.859 404 S HN 0.308 nan 8.310 nan 0.000 0.453 405 R N 1.150 121.550 120.500 -0.167 0.000 2.092 405 R HA 0.109 4.451 4.340 0.004 0.000 0.231 405 R C 2.210 178.376 176.300 -0.224 0.000 1.119 405 R CA 0.801 56.791 56.100 -0.184 0.000 0.970 405 R CB -1.129 29.042 30.300 -0.215 0.000 0.864 405 R HN 0.414 nan 8.270 nan 0.000 0.440 406 L N 1.003 122.029 121.223 -0.328 0.000 2.056 406 L HA -0.167 4.175 4.340 0.004 0.000 0.207 406 L C 1.921 178.722 176.870 -0.115 0.000 1.078 406 L CA 1.055 55.654 54.840 -0.401 0.000 0.749 406 L CB -0.498 41.146 42.059 -0.692 0.000 0.901 406 L HN 0.145 nan 8.230 nan 0.000 0.433 407 N N 0.077 118.743 118.700 -0.058 0.000 2.166 407 N HA -0.187 4.556 4.740 0.004 0.000 0.186 407 N C 1.404 176.915 175.510 0.003 0.000 1.019 407 N CA 1.309 54.370 53.050 0.017 0.000 0.856 407 N CB -0.371 38.126 38.487 0.016 0.000 0.993 407 N HN 0.310 nan 8.380 nan 0.000 0.426 408 D N 0.467 120.845 120.400 -0.036 0.000 2.149 408 D HA -0.104 4.539 4.640 0.004 0.000 0.198 408 D C 1.942 178.231 176.300 -0.019 0.000 0.990 408 D CA 0.804 54.785 54.000 -0.032 0.000 0.839 408 D CB -0.039 40.729 40.800 -0.054 0.000 0.948 408 D HN 0.227 nan 8.370 nan 0.000 0.460 409 M N 0.245 119.830 119.600 -0.025 0.000 2.156 409 M HA -0.062 4.420 4.480 0.004 0.000 0.264 409 M C 2.117 178.457 176.300 0.067 0.000 1.067 409 M CA 0.856 56.161 55.300 0.008 0.000 1.131 409 M CB -0.825 31.768 32.600 -0.012 0.000 1.368 409 M HN -0.039 nan 8.290 nan 0.000 0.416 410 K N 0.972 121.439 120.400 0.112 0.000 2.152 410 K HA -0.171 4.152 4.320 0.004 0.000 0.206 410 K C 1.818 178.450 176.600 0.053 0.000 1.048 410 K CA 1.370 57.725 56.287 0.113 0.000 0.933 410 K CB 0.072 32.658 32.500 0.143 0.000 0.721 410 K HN 0.239 nan 8.250 nan 0.000 0.447 411 K N -0.199 120.223 120.400 0.036 0.000 2.280 411 K HA -0.053 4.269 4.320 0.004 0.000 0.202 411 K C 1.341 177.950 176.600 0.014 0.000 1.047 411 K CA 0.764 57.063 56.287 0.020 0.000 0.942 411 K CB 0.195 32.701 32.500 0.011 0.000 0.739 411 K HN 0.036 nan 8.250 nan 0.000 0.457 412 R N -0.501 120.009 120.500 0.017 0.000 2.468 412 R HA 0.120 4.463 4.340 0.004 0.000 0.280 412 R C 0.666 176.975 176.300 0.016 0.000 0.963 412 R CA 0.446 56.553 56.100 0.012 0.000 1.083 412 R CB 0.508 30.812 30.300 0.007 0.000 1.200 412 R HN 0.330 nan 8.270 nan 0.000 0.541 413 G N 1.650 110.463 108.800 0.022 0.000 2.176 413 G HA2 -0.310 3.653 3.960 0.004 0.000 0.252 413 G HA3 -0.310 3.653 3.960 0.004 0.000 0.252 413 G C 0.460 175.377 174.900 0.029 0.000 1.024 413 G CA 0.510 45.621 45.100 0.019 0.000 0.755 413 G HN 0.437 nan 8.290 nan 0.000 0.507 414 E N -1.581 118.649 120.200 0.050 0.000 2.481 414 E HA 0.295 4.648 4.350 0.004 0.000 0.198 414 E C -0.140 176.544 176.600 0.139 0.000 1.027 414 E CA -0.226 56.213 56.400 0.064 0.000 0.900 414 E CB 0.556 30.281 29.700 0.041 0.000 0.993 414 E HN 0.556 nan 8.360 nan 0.000 0.482 415 Y N 0.294 120.585 120.300 -0.016 0.000 2.301 415 Y HA 0.250 4.803 4.550 0.004 0.000 0.325 415 Y C -0.318 175.585 175.900 0.005 0.000 1.103 415 Y CA -1.010 57.082 58.100 -0.013 0.000 1.182 415 Y CB 0.789 39.227 38.460 -0.036 0.000 1.139 415 Y HN -0.283 nan 8.280 nan 0.000 0.443 416 K N 3.478 123.663 120.400 -0.357 0.000 2.358 416 K HA 0.299 4.621 4.320 0.004 0.000 0.197 416 K C 0.848 177.183 176.600 -0.443 0.000 1.025 416 K CA 0.255 56.352 56.287 -0.317 0.000 1.104 416 K CB 0.823 33.241 32.500 -0.137 0.000 0.855 416 K HN 0.704 nan 8.250 nan 0.000 0.531 417 G N 0.954 109.236 108.800 -0.863 0.000 2.528 417 G HA2 0.218 4.180 3.960 0.004 0.000 0.289 417 G HA3 0.218 4.180 3.960 0.004 0.000 0.289 417 G C -0.460 174.197 174.900 -0.405 0.000 1.192 417 G CA -0.546 44.242 45.100 -0.521 0.000 0.921 417 G HN 0.120 nan 8.290 nan 0.000 0.512 418 S N -0.689 114.991 115.700 -0.033 0.000 2.437 418 S HA 0.521 4.993 4.470 0.004 0.000 0.305 418 S C -0.925 173.869 174.600 0.323 0.000 1.109 418 S CA -0.692 57.580 58.200 0.120 0.000 1.099 418 S CB 1.544 64.784 63.200 0.065 0.000 1.004 418 S HN 0.477 nan 8.310 nan 0.000 0.475 419 F N 3.070 123.172 119.950 0.253 0.000 2.411 419 F HA 0.473 5.003 4.527 0.004 0.000 0.355 419 F C -0.090 175.839 175.800 0.216 0.000 1.117 419 F CA -0.442 57.725 58.000 0.279 0.000 1.139 419 F CB 0.753 39.887 39.000 0.222 0.000 1.120 419 F HN 0.633 nan 8.300 nan 0.000 0.493 420 T N 8.063 122.535 114.554 -0.137 0.000 3.150 420 T HA 0.302 4.655 4.350 0.004 0.000 0.383 420 T C -2.804 171.791 174.700 -0.175 0.000 1.313 420 T CA -1.241 60.782 62.100 -0.128 0.000 1.235 420 T CB 0.769 69.620 68.868 -0.029 0.000 1.088 420 T HN 0.320 nan 8.240 nan 0.000 0.556 421 P HA 0.506 nan 4.420 nan 0.000 0.282 421 P C -0.882 176.403 177.300 -0.025 0.000 1.249 421 P CA -0.528 62.447 63.100 -0.207 0.000 0.806 421 P CB 1.357 32.846 31.700 -0.352 0.000 0.984 422 V N 2.935 122.886 119.914 0.061 0.000 2.577 422 V HA 0.249 4.371 4.120 0.004 0.000 0.303 422 V C 0.099 176.182 176.094 -0.019 0.000 1.042 422 V CA -0.689 61.578 62.300 -0.054 0.000 0.872 422 V CB 1.837 33.578 31.823 -0.137 0.000 0.998 422 V HN 0.646 nan 8.190 nan 0.000 0.423 423 D N 3.398 123.691 120.400 -0.178 0.000 2.225 423 D HA 0.473 5.116 4.640 0.004 0.000 0.249 423 D C -0.873 175.127 176.300 -0.500 0.000 1.052 423 D CA -0.362 53.549 54.000 -0.148 0.000 0.909 423 D CB 1.704 42.454 40.800 -0.082 0.000 1.186 423 D HN 0.624 nan 8.370 nan 0.000 0.431 424 H N -0.138 118.919 119.070 -0.022 0.000 3.016 424 H HA 0.413 4.972 4.556 0.004 0.000 0.362 424 H C -1.455 173.767 175.328 -0.177 0.000 1.233 424 H CA -0.760 55.164 56.048 -0.206 0.000 1.124 424 H CB 2.105 31.538 29.762 -0.549 0.000 1.850 424 H HN 0.362 nan 8.280 nan 0.000 0.549 425 F N 2.703 122.473 119.950 -0.299 0.000 2.941 425 F HA 0.372 4.902 4.527 0.004 0.000 0.359 425 F C -1.906 173.784 175.800 -0.183 0.000 1.231 425 F CA -1.498 56.359 58.000 -0.240 0.000 1.089 425 F CB 0.140 39.093 39.000 -0.078 0.000 1.407 425 F HN 0.377 nan 8.300 nan 0.000 0.538 426 F N 5.004 124.911 119.950 -0.071 0.000 2.411 426 F HA 0.599 5.129 4.527 0.004 0.000 0.355 426 F C 0.926 176.288 175.800 -0.731 0.000 1.117 426 F CA 0.134 57.920 58.000 -0.356 0.000 1.139 426 F CB 1.431 40.278 39.000 -0.254 0.000 1.120 426 F HN 0.650 nan 8.300 nan 0.000 0.493 427 G N 1.735 110.281 108.800 -0.424 0.000 3.410 427 G HA2 -0.080 3.882 3.960 0.004 0.000 0.127 427 G HA3 -0.080 3.882 3.960 0.004 0.000 0.127 427 G C 0.446 175.227 174.900 -0.199 0.000 1.332 427 G CA -0.184 44.629 45.100 -0.478 0.000 1.156 427 G HN 0.496 nan 8.290 nan 0.000 0.591 428 Y N 2.845 123.043 120.300 -0.170 0.000 2.241 428 Y HA -0.098 4.454 4.550 0.004 0.000 0.286 428 Y C 2.891 178.779 175.900 -0.020 0.000 1.166 428 Y CA 1.762 59.821 58.100 -0.068 0.000 1.203 428 Y CB 0.157 38.568 38.460 -0.083 0.000 0.977 428 Y HN 0.397 nan 8.280 nan 0.000 0.529 429 E N -0.276 120.003 120.200 0.132 0.000 2.516 429 E HA -0.037 4.315 4.350 0.004 0.000 0.199 429 E C 1.704 178.331 176.600 0.044 0.000 1.069 429 E CA 1.081 57.532 56.400 0.086 0.000 0.876 429 E CB -0.218 29.526 29.700 0.072 0.000 0.843 429 E HN 0.495 nan 8.360 nan 0.000 0.530 430 G N 0.935 109.776 108.800 0.068 0.000 2.944 430 G HA2 0.017 3.980 3.960 0.004 0.000 0.220 430 G HA3 0.017 3.980 3.960 0.004 0.000 0.220 430 G C 1.594 176.412 174.900 -0.137 0.000 1.100 430 G CA -0.349 44.669 45.100 -0.137 0.000 0.780 430 G HN 0.072 nan 8.290 nan 0.000 0.539 431 R N 0.567 121.032 120.500 -0.057 0.000 2.119 431 R HA 0.116 4.458 4.340 0.004 0.000 0.222 431 R C 1.085 177.314 176.300 -0.119 0.000 1.088 431 R CA 0.979 57.024 56.100 -0.093 0.000 0.984 431 R CB 0.124 30.369 30.300 -0.093 0.000 0.884 431 R HN 0.166 nan 8.270 nan 0.000 0.447 432 S N 0.174 115.821 115.700 -0.089 0.000 2.664 432 S HA 0.321 4.794 4.470 0.004 0.000 0.245 432 S C 0.000 174.532 174.600 -0.114 0.000 1.019 432 S CA -0.509 57.630 58.200 -0.100 0.000 0.996 432 S CB 1.105 64.261 63.200 -0.073 0.000 0.878 432 S HN 0.327 nan 8.310 nan 0.000 0.493 433 A N 0.983 123.753 122.820 -0.083 0.000 2.346 433 A HA 0.606 4.929 4.320 0.004 0.000 0.252 433 A C -0.183 177.381 177.584 -0.033 0.000 1.089 433 A CA -0.191 51.814 52.037 -0.053 0.000 0.797 433 A CB -0.162 18.829 19.000 -0.015 0.000 1.047 433 A HN 0.383 nan 8.150 nan 0.000 0.494 434 F N 1.856 121.838 119.950 0.054 0.000 2.578 434 F HA 0.193 4.722 4.527 0.004 0.000 0.381 434 F C -1.350 174.571 175.800 0.202 0.000 1.069 434 F CA -0.806 57.255 58.000 0.100 0.000 1.231 434 F CB 0.280 39.278 39.000 -0.004 0.000 1.086 434 F HN 0.338 nan 8.300 nan 0.000 0.564 435 P HA 0.053 nan 4.420 nan 0.000 0.271 435 P C -0.443 177.083 177.300 0.378 0.000 1.216 435 P CA -0.379 62.907 63.100 0.310 0.000 0.776 435 P CB 0.951 32.797 31.700 0.244 0.000 0.881 436 S N 2.506 118.352 115.700 0.243 0.000 2.580 436 S HA -0.015 4.457 4.470 0.004 0.000 0.261 436 S C 1.326 175.980 174.600 0.090 0.000 1.366 436 S CA -0.098 58.148 58.200 0.076 0.000 0.996 436 S CB -0.167 63.063 63.200 0.051 0.000 0.902 436 S HN 0.355 nan 8.310 nan 0.000 0.566 437 N N 0.433 119.113 118.700 -0.033 0.000 2.104 437 N HA -0.091 4.651 4.740 0.004 0.000 0.190 437 N C 1.166 176.784 175.510 0.181 0.000 1.024 437 N CA 1.352 54.381 53.050 -0.035 0.000 0.853 437 N CB -0.907 37.541 38.487 -0.065 0.000 1.008 437 N HN 0.691 nan 8.380 nan 0.000 0.424 438 F N 2.123 122.152 119.950 0.133 0.000 2.025 438 F HA -0.232 4.298 4.527 0.005 0.000 0.297 438 F C 1.949 177.964 175.800 0.358 0.000 1.132 438 F CA 1.716 59.875 58.000 0.265 0.000 1.191 438 F CB -0.372 38.745 39.000 0.195 0.000 0.963 438 F HN -0.023 nan 8.300 nan 0.000 0.481 439 D N -0.270 120.344 120.400 0.357 0.000 2.144 439 D HA -0.143 4.500 4.640 0.004 0.000 0.199 439 D C 2.465 178.867 176.300 0.170 0.000 0.984 439 D CA 1.564 55.733 54.000 0.282 0.000 0.834 439 D CB -0.341 40.681 40.800 0.370 0.000 0.955 439 D HN 0.302 nan 8.370 nan 0.000 0.465 440 S N 0.864 116.677 115.700 0.189 0.000 2.356 440 S HA -0.144 4.329 4.470 0.004 0.000 0.223 440 S C 1.469 176.222 174.600 0.255 0.000 1.032 440 S CA 1.079 59.401 58.200 0.204 0.000 1.005 440 S CB -0.138 63.172 63.200 0.184 0.000 0.867 440 S HN 0.239 nan 8.310 nan 0.000 0.449 441 D N 0.167 120.730 120.400 0.273 0.000 2.084 441 D HA -0.074 4.568 4.640 0.004 0.000 0.196 441 D C 1.721 178.289 176.300 0.447 0.000 0.985 441 D CA 0.968 55.154 54.000 0.309 0.000 0.826 441 D CB -0.532 40.400 40.800 0.220 0.000 0.978 441 D HN 0.365 nan 8.370 nan 0.000 0.456 442 Y N 1.527 121.928 120.300 0.170 0.000 2.128 442 Y HA -0.254 4.299 4.550 0.005 0.000 0.284 442 Y C 2.369 178.261 175.900 -0.014 0.000 1.154 442 Y CA 0.588 58.657 58.100 -0.053 0.000 1.149 442 Y CB -0.746 37.372 38.460 -0.570 0.000 0.976 442 Y HN 0.022 nan 8.280 nan 0.000 0.505 443 C N -0.943 118.268 119.300 -0.149 0.000 2.453 443 C HA -0.173 4.290 4.460 0.004 0.000 0.277 443 C C 2.520 177.444 174.990 -0.109 0.000 1.262 443 C CA 1.120 59.921 59.018 -0.362 0.000 1.718 443 C CB -1.719 25.741 27.740 -0.467 0.000 2.031 443 C HN 0.695 nan 8.230 nan 0.000 0.480 444 Y N 2.166 122.452 120.300 -0.023 0.000 2.128 444 Y HA -0.239 4.313 4.550 0.004 0.000 0.284 444 Y C 2.662 178.630 175.900 0.113 0.000 1.154 444 Y CA 2.155 60.293 58.100 0.064 0.000 1.149 444 Y CB -0.382 38.137 38.460 0.098 0.000 0.976 444 Y HN 0.273 nan 8.280 nan 0.000 0.505 445 S N 0.433 116.291 115.700 0.263 0.000 2.368 445 S HA -0.212 4.261 4.470 0.004 0.000 0.225 445 S C 2.037 176.717 174.600 0.134 0.000 1.030 445 S CA 1.610 59.953 58.200 0.238 0.000 0.999 445 S CB -0.662 62.779 63.200 0.401 0.000 0.844 445 S HN 0.444 nan 8.310 nan 0.000 0.459 446 L N 0.979 122.215 121.223 0.022 0.000 2.083 446 L HA -0.095 4.247 4.340 0.004 0.000 0.209 446 L C 2.721 179.570 176.870 -0.035 0.000 1.083 446 L CA 1.284 56.100 54.840 -0.039 0.000 0.752 446 L CB -0.930 41.005 42.059 -0.208 0.000 0.899 446 L HN 0.442 nan 8.230 nan 0.000 0.433 447 G N -1.694 107.054 108.800 -0.088 0.000 2.394 447 G HA2 -0.294 3.668 3.960 0.004 0.000 0.215 447 G HA3 -0.294 3.668 3.960 0.004 0.000 0.215 447 G C 1.483 176.321 174.900 -0.103 0.000 1.165 447 G CA 0.340 45.374 45.100 -0.109 0.000 0.784 447 G HN 0.291 nan 8.290 nan 0.000 0.535 448 Y N 1.301 121.463 120.300 -0.230 0.000 2.200 448 Y HA -0.145 4.408 4.550 0.005 0.000 0.290 448 Y C 2.763 178.612 175.900 -0.085 0.000 1.137 448 Y CA 1.797 59.788 58.100 -0.182 0.000 1.163 448 Y CB -0.064 38.280 38.460 -0.194 0.000 0.988 448 Y HN 0.313 nan 8.280 nan 0.000 0.518 449 N N 0.186 118.993 118.700 0.178 0.000 2.166 449 N HA -0.186 4.556 4.740 0.004 0.000 0.186 449 N C 1.788 177.340 175.510 0.072 0.000 1.019 449 N CA 1.368 54.516 53.050 0.163 0.000 0.856 449 N CB -0.408 38.208 38.487 0.216 0.000 0.993 449 N HN 0.388 nan 8.380 nan 0.000 0.426 450 A N -0.177 122.649 122.820 0.011 0.000 1.933 450 A HA -0.073 4.250 4.320 0.004 0.000 0.218 450 A C 2.338 179.858 177.584 -0.107 0.000 1.175 450 A CA 1.505 53.529 52.037 -0.021 0.000 0.628 450 A CB -0.793 18.191 19.000 -0.027 0.000 0.814 450 A HN 0.188 nan 8.150 nan 0.000 0.444 451 V N -0.246 119.543 119.914 -0.210 0.000 2.295 451 V HA -0.236 3.886 4.120 0.004 0.000 0.246 451 V C 2.581 178.416 176.094 -0.432 0.000 1.049 451 V CA 1.998 64.075 62.300 -0.371 0.000 1.024 451 V CB -0.904 30.607 31.823 -0.520 0.000 0.648 451 V HN 0.388 nan 8.190 nan 0.000 0.447 452 V N -0.014 119.671 119.914 -0.381 0.000 2.332 452 V HA -0.291 3.831 4.120 0.004 0.000 0.248 452 V C 2.340 178.323 176.094 -0.184 0.000 1.055 452 V CA 2.049 64.111 62.300 -0.396 0.000 1.038 452 V CB -0.727 30.837 31.823 -0.431 0.000 0.651 452 V HN 0.446 nan 8.190 nan 0.000 0.450 453 L N -0.844 120.377 121.223 -0.003 0.000 2.083 453 L HA -0.184 4.159 4.340 0.004 0.000 0.209 453 L C 2.394 179.249 176.870 -0.026 0.000 1.083 453 L CA 1.634 56.508 54.840 0.058 0.000 0.752 453 L CB -0.508 41.574 42.059 0.039 0.000 0.899 453 L HN 0.274 nan 8.230 nan 0.000 0.433 454 I N -0.344 120.174 120.570 -0.087 0.000 2.202 454 I HA -0.301 3.872 4.170 0.004 0.000 0.242 454 I C 2.391 178.498 176.117 -0.017 0.000 1.091 454 I CA 1.231 62.489 61.300 -0.070 0.000 1.368 454 I CB -0.177 37.715 38.000 -0.181 0.000 1.058 454 I HN 0.174 nan 8.210 nan 0.000 0.410 455 L N 0.356 121.456 121.223 -0.205 0.000 2.187 455 L HA -0.207 4.135 4.340 0.004 0.000 0.213 455 L C 1.217 178.101 176.870 0.025 0.000 1.100 455 L CA 1.098 55.839 54.840 -0.164 0.000 0.765 455 L CB -0.535 41.235 42.059 -0.483 0.000 0.904 455 L HN 0.365 nan 8.230 nan 0.000 0.437 456 N N 0.119 118.824 118.700 0.008 0.000 2.320 456 N HA 0.089 4.832 4.740 0.004 0.000 0.237 456 N C 1.112 176.649 175.510 0.044 0.000 1.129 456 N CA 0.794 53.870 53.050 0.044 0.000 0.854 456 N CB 0.878 39.416 38.487 0.084 0.000 1.083 456 N HN 0.356 nan 8.380 nan 0.000 0.504 457 G N 0.875 109.717 108.800 0.069 0.000 2.168 457 G HA2 -0.283 3.680 3.960 0.004 0.000 0.257 457 G HA3 -0.283 3.680 3.960 0.004 0.000 0.257 457 G C 0.115 175.051 174.900 0.060 0.000 0.997 457 G CA 0.163 45.294 45.100 0.051 0.000 0.708 457 G HN 0.311 nan 8.290 nan 0.000 0.520 458 L N -0.115 121.126 121.223 0.031 0.000 2.395 458 L HA 0.736 5.078 4.340 0.004 0.000 0.269 458 L C 0.725 177.666 176.870 0.119 0.000 1.133 458 L CA -0.089 54.753 54.840 0.002 0.000 0.812 458 L CB 1.767 43.658 42.059 -0.280 0.000 1.125 458 L HN 0.201 nan 8.230 nan 0.000 0.452 459 T N 0.109 114.803 114.554 0.233 0.000 2.900 459 T HA 0.558 4.910 4.350 0.004 0.000 0.303 459 T C 0.308 175.204 174.700 0.326 0.000 1.142 459 T CA 0.278 62.532 62.100 0.255 0.000 1.007 459 T CB 1.568 70.562 68.868 0.210 0.000 1.156 459 T HN 0.916 nan 8.240 nan 0.000 0.490 460 G N 1.499 110.433 108.800 0.223 0.000 2.143 460 G HA2 -0.204 3.758 3.960 0.004 0.000 0.248 460 G HA3 -0.204 3.758 3.960 0.004 0.000 0.248 460 G C -0.413 174.497 174.900 0.016 0.000 0.991 460 G CA 0.369 45.534 45.100 0.107 0.000 0.689 460 G HN 0.670 nan 8.290 nan 0.000 0.522 461 Y N -1.241 119.068 120.300 0.016 0.000 2.420 461 Y HA 0.736 5.288 4.550 0.004 0.000 0.334 461 Y C 0.526 176.425 175.900 -0.001 0.000 1.094 461 Y CA -1.133 56.964 58.100 -0.005 0.000 1.126 461 Y CB 1.726 40.187 38.460 0.002 0.000 1.217 461 Y HN 0.173 nan 8.280 nan 0.000 0.462 462 M N 2.262 121.935 119.600 0.121 0.000 2.144 462 M HA 0.301 4.784 4.480 0.004 0.000 0.356 462 M C -0.002 176.372 176.300 0.124 0.000 1.217 462 M CA 0.051 55.405 55.300 0.091 0.000 1.087 462 M CB 0.882 33.504 32.600 0.035 0.000 1.609 462 M HN 0.548 nan 8.290 nan 0.000 0.467 463 S N 3.924 119.688 115.700 0.107 0.000 2.537 463 S HA 0.279 4.751 4.470 0.004 0.000 0.286 463 S C -0.864 173.799 174.600 0.106 0.000 1.299 463 S CA -0.340 57.922 58.200 0.103 0.000 1.067 463 S CB -0.189 63.057 63.200 0.076 0.000 0.864 463 S HN 0.865 nan 8.310 nan 0.000 0.494 464 C N 7.804 127.176 119.300 0.120 0.000 2.516 464 C HA 0.600 5.063 4.460 0.004 0.000 0.338 464 C C -1.321 173.752 174.990 0.140 0.000 1.132 464 C CA -0.878 58.218 59.018 0.129 0.000 1.310 464 C CB -0.015 27.784 27.740 0.098 0.000 1.898 464 C HN 0.788 nan 8.230 nan 0.000 0.452 465 I N 5.754 126.424 120.570 0.167 0.000 2.389 465 I HA 0.477 4.649 4.170 0.004 0.000 0.288 465 I C 0.143 176.222 176.117 -0.063 0.000 0.999 465 I CA -0.258 61.101 61.300 0.098 0.000 1.129 465 I CB 1.327 39.404 38.000 0.128 0.000 1.288 465 I HN 0.663 nan 8.210 nan 0.000 0.444 466 K N 4.635 125.012 120.400 -0.040 0.000 2.185 466 K HA 0.455 4.777 4.320 0.004 0.000 0.240 466 K C -0.166 176.386 176.600 -0.081 0.000 0.983 466 K CA -0.752 55.499 56.287 -0.061 0.000 0.873 466 K CB 0.960 33.475 32.500 0.025 0.000 1.118 466 K HN 0.456 nan 8.250 nan 0.000 0.441 467 N N 1.121 119.792 118.700 -0.050 0.000 2.780 467 N HA -0.164 4.578 4.740 0.004 0.000 0.247 467 N C 0.178 175.707 175.510 0.033 0.000 1.076 467 N CA 0.411 53.488 53.050 0.046 0.000 0.688 467 N CB -1.695 36.888 38.487 0.161 0.000 0.957 467 N HN 0.559 nan 8.380 nan 0.000 0.551 468 L N -0.185 120.939 121.223 -0.166 0.000 2.376 468 L HA -0.072 4.271 4.340 0.004 0.000 0.219 468 L C 2.072 179.100 176.870 0.262 0.000 1.133 468 L CA 0.962 55.651 54.840 -0.251 0.000 0.816 468 L CB -0.235 41.616 42.059 -0.346 0.000 0.933 468 L HN 0.395 nan 8.230 nan 0.000 0.449 469 N N 0.522 119.338 118.700 0.193 0.000 2.494 469 N HA -0.039 4.703 4.740 0.004 0.000 0.182 469 N C 0.647 176.319 175.510 0.270 0.000 1.076 469 N CA 0.390 53.560 53.050 0.200 0.000 0.908 469 N CB -0.065 38.490 38.487 0.114 0.000 0.967 469 N HN 0.302 nan 8.380 nan 0.000 0.449 470 L N 0.515 121.964 121.223 0.376 0.000 2.448 470 L HA 0.303 4.645 4.340 0.004 0.000 0.258 470 L C 0.614 177.633 176.870 0.247 0.000 1.104 470 L CA -1.021 53.993 54.840 0.290 0.000 0.800 470 L CB 0.516 42.738 42.059 0.271 0.000 1.241 470 L HN -0.154 nan 8.230 nan 0.000 0.472 471 K N 1.132 121.561 120.400 0.049 0.000 2.489 471 K HA -0.005 4.318 4.320 0.004 0.000 0.278 471 K C -1.657 174.642 176.600 -0.502 0.000 1.000 471 K CA -0.981 55.224 56.287 -0.137 0.000 1.012 471 K CB 0.297 32.737 32.500 -0.100 0.000 0.903 471 K HN 0.256 nan 8.250 nan 0.000 0.485 472 P HA -0.284 nan 4.420 nan 0.000 0.218 472 P C 1.380 178.232 177.300 -0.747 0.000 1.154 472 P CA 1.425 63.541 63.100 -1.640 0.000 0.872 472 P CB 0.121 31.124 31.700 -1.162 0.000 0.790 473 T N -1.456 112.869 114.554 -0.382 0.000 2.803 473 T HA -0.163 4.189 4.350 0.004 0.000 0.269 473 T C 1.120 175.778 174.700 -0.070 0.000 1.052 473 T CA 1.596 63.594 62.100 -0.171 0.000 1.136 473 T CB -0.879 67.920 68.868 -0.115 0.000 0.864 473 T HN 0.040 nan 8.240 nan 0.000 0.467 474 D N -0.206 120.155 120.400 -0.064 0.000 2.328 474 D HA 0.058 4.700 4.640 0.004 0.000 0.226 474 D C -0.009 176.429 176.300 0.230 0.000 1.066 474 D CA -0.068 53.974 54.000 0.069 0.000 0.861 474 D CB -0.060 40.782 40.800 0.069 0.000 0.912 474 D HN 0.477 nan 8.370 nan 0.000 0.521 475 W N 0.966 122.303 121.300 0.061 0.000 2.170 475 W HA 0.307 4.969 4.660 0.004 0.000 0.336 475 W C 0.760 177.328 176.519 0.082 0.000 1.283 475 W CA -0.882 56.507 57.345 0.073 0.000 1.224 475 W CB 0.087 29.596 29.460 0.081 0.000 1.132 475 W HN -0.227 nan 8.180 nan 0.000 0.571 476 I N 2.860 123.607 120.570 0.295 0.000 2.354 476 I HA 0.385 4.558 4.170 0.004 0.000 0.292 476 I C 0.351 176.585 176.117 0.196 0.000 0.989 476 I CA -0.682 60.740 61.300 0.203 0.000 1.188 476 I CB 0.888 38.969 38.000 0.135 0.000 1.342 476 I HN 0.355 nan 8.210 nan 0.000 0.457 477 A N 4.593 127.553 122.820 0.233 0.000 2.295 477 A HA 0.953 5.276 4.320 0.004 0.000 0.318 477 A C 0.238 177.913 177.584 0.152 0.000 1.134 477 A CA 0.139 52.343 52.037 0.278 0.000 0.827 477 A CB 1.155 20.410 19.000 0.424 0.000 1.136 477 A HN 0.911 nan 8.150 nan 0.000 0.493 478 G N -0.850 107.992 108.800 0.071 0.000 2.441 478 G HA2 0.613 4.576 3.960 0.004 0.000 0.225 478 G HA3 0.613 4.576 3.960 0.004 0.000 0.225 478 G C -0.403 174.436 174.900 -0.102 0.000 1.200 478 G CA 0.327 45.276 45.100 -0.252 0.000 0.947 478 G HN 1.919 nan 8.290 nan 0.000 0.484 479 G N -1.434 107.310 108.800 -0.094 0.000 2.768 479 G HA2 0.643 4.606 3.960 0.004 0.000 0.297 479 G HA3 0.643 4.606 3.960 0.004 0.000 0.297 479 G C -1.784 173.232 174.900 0.194 0.000 1.430 479 G CA -0.167 44.988 45.100 0.092 0.000 1.030 479 G HN 1.217 nan 8.290 nan 0.000 0.553 480 V N 3.559 123.563 119.914 0.150 0.000 2.417 480 V HA 0.513 4.636 4.120 0.004 0.000 0.291 480 V C -1.943 174.010 176.094 -0.234 0.000 1.024 480 V CA -1.791 60.470 62.300 -0.064 0.000 0.861 480 V CB 2.176 33.948 31.823 -0.084 0.000 0.985 480 V HN 0.666 nan 8.190 nan 0.000 0.436 481 P HA 0.103 nan 4.420 nan 0.000 0.264 481 P C 0.923 177.987 177.300 -0.394 0.000 1.193 481 P CA 0.149 62.834 63.100 -0.691 0.000 0.763 481 P CB 0.993 32.313 31.700 -0.634 0.000 0.810 482 L N 2.652 123.680 121.223 -0.325 0.000 2.191 482 L HA -0.176 4.166 4.340 0.004 0.000 0.212 482 L C 2.517 179.198 176.870 -0.315 0.000 1.103 482 L CA 2.164 56.859 54.840 -0.241 0.000 0.769 482 L CB -1.258 40.702 42.059 -0.166 0.000 0.908 482 L HN 0.440 nan 8.230 nan 0.000 0.438 483 T N -2.187 112.117 114.554 -0.417 0.000 2.915 483 T HA -0.246 4.106 4.350 0.004 0.000 0.269 483 T C 1.742 176.189 174.700 -0.421 0.000 1.071 483 T CA 1.304 63.083 62.100 -0.535 0.000 1.132 483 T CB -0.470 68.031 68.868 -0.612 0.000 0.878 483 T HN 0.497 nan 8.240 nan 0.000 0.479 484 M N 0.550 119.935 119.600 -0.358 0.000 2.358 484 M HA 0.163 4.646 4.480 0.004 0.000 0.264 484 M C 1.552 177.747 176.300 -0.175 0.000 1.064 484 M CA 1.502 56.643 55.300 -0.266 0.000 1.093 484 M CB -0.882 31.582 32.600 -0.228 0.000 1.401 484 M HN 0.155 nan 8.290 nan 0.000 0.440 485 L N 0.049 121.168 121.223 -0.173 0.000 2.591 485 L HA 0.330 4.672 4.340 0.004 0.000 0.228 485 L C 0.550 177.354 176.870 -0.111 0.000 1.133 485 L CA -0.166 54.603 54.840 -0.118 0.000 0.880 485 L CB -0.224 41.772 42.059 -0.105 0.000 1.033 485 L HN 0.400 nan 8.230 nan 0.000 0.450 486 M N -0.115 119.403 119.600 -0.137 0.000 2.598 486 M HA 0.350 4.833 4.480 0.004 0.000 0.317 486 M C -0.404 175.865 176.300 -0.051 0.000 1.201 486 M CA -0.247 54.988 55.300 -0.109 0.000 0.971 486 M CB 2.133 34.627 32.600 -0.177 0.000 1.657 486 M HN 0.176 nan 8.290 nan 0.000 0.470 487 N N 0.031 118.714 118.700 -0.027 0.000 3.106 487 N HA 0.520 5.262 4.740 0.004 0.000 0.253 487 N C -1.776 173.731 175.510 -0.004 0.000 1.506 487 N CA -0.993 52.054 53.050 -0.004 0.000 0.876 487 N CB 1.415 39.896 38.487 -0.010 0.000 1.452 487 N HN 0.397 nan 8.380 nan 0.000 0.542 488 M N 0.995 120.594 119.600 -0.001 0.000 2.205 488 M HA 0.421 4.903 4.480 0.004 0.000 0.344 488 M C -0.993 175.297 176.300 -0.017 0.000 1.085 488 M CA -0.031 55.263 55.300 -0.009 0.000 1.001 488 M CB 0.854 33.455 32.600 0.002 0.000 1.626 488 M HN 0.697 nan 8.290 nan 0.000 0.442 489 E N 0.772 120.958 120.200 -0.023 0.000 2.408 489 E HA 0.316 4.668 4.350 0.004 0.000 0.275 489 E C -1.329 175.254 176.600 -0.028 0.000 0.935 489 E CA -0.769 55.612 56.400 -0.032 0.000 0.775 489 E CB 2.809 32.481 29.700 -0.047 0.000 1.277 489 E HN 0.530 nan 8.360 nan 0.000 0.455 490 E N 2.303 122.481 120.200 -0.037 0.000 2.130 490 E HA 0.184 4.536 4.350 0.004 0.000 0.284 490 E C -0.914 175.653 176.600 -0.055 0.000 1.018 490 E CA -0.451 55.933 56.400 -0.027 0.000 0.817 490 E CB 0.506 30.195 29.700 -0.019 0.000 1.078 490 E HN 0.200 nan 8.360 nan 0.000 0.396 491 R N 3.557 124.040 120.500 -0.029 0.000 2.686 491 R HA 0.170 4.512 4.340 0.004 0.000 0.283 491 R C -0.620 175.709 176.300 0.047 0.000 0.978 491 R CA -0.979 55.076 56.100 -0.075 0.000 0.897 491 R CB 0.826 31.089 30.300 -0.061 0.000 1.192 491 R HN 0.686 nan 8.270 nan 0.000 0.457 492 Y N 1.120 121.433 120.300 0.021 0.000 3.001 492 Y HA -0.308 4.244 4.550 0.004 0.000 0.207 492 Y C 1.390 177.318 175.900 0.046 0.000 1.231 492 Y CA 1.000 59.130 58.100 0.050 0.000 1.024 492 Y CB -1.498 36.993 38.460 0.051 0.000 1.267 492 Y HN 1.162 nan 8.280 nan 0.000 0.501 493 G N -0.205 108.679 108.800 0.140 0.000 2.166 493 G HA2 -0.331 3.631 3.960 0.004 0.000 0.260 493 G HA3 -0.331 3.631 3.960 0.004 0.000 0.260 493 G C -0.052 174.896 174.900 0.080 0.000 0.986 493 G CA 0.587 45.748 45.100 0.102 0.000 0.683 493 G HN 0.583 nan 8.290 nan 0.000 0.527 494 E N -0.558 119.691 120.200 0.080 0.000 2.340 494 E HA 0.463 4.815 4.350 0.004 0.000 0.273 494 E C -0.470 176.157 176.600 0.045 0.000 0.891 494 E CA -0.928 55.510 56.400 0.064 0.000 0.757 494 E CB 1.202 30.948 29.700 0.077 0.000 1.231 494 E HN 0.184 nan 8.360 nan 0.000 0.439 495 K N 2.633 123.053 120.400 0.033 0.000 2.297 495 K HA 0.295 4.617 4.320 0.004 0.000 0.286 495 K C -0.735 175.872 176.600 0.013 0.000 1.053 495 K CA 0.126 56.423 56.287 0.018 0.000 0.940 495 K CB 0.902 33.411 32.500 0.015 0.000 1.019 495 K HN 0.231 nan 8.250 nan 0.000 0.475 496 K N 3.093 123.489 120.400 -0.007 0.000 2.502 496 K HA 0.358 4.680 4.320 0.004 0.000 0.257 496 K C -2.778 173.779 176.600 -0.072 0.000 0.938 496 K CA -2.133 54.132 56.287 -0.037 0.000 0.819 496 K CB 2.059 34.559 32.500 0.000 0.000 1.333 496 K HN 0.315 nan 8.250 nan 0.000 0.434 497 P HA 0.074 nan 4.420 nan 0.000 0.282 497 P C -0.667 176.608 177.300 -0.043 0.000 1.274 497 P CA -0.365 62.660 63.100 -0.125 0.000 0.770 497 P CB 0.773 32.302 31.700 -0.286 0.000 0.867 498 V N 2.071 121.975 119.914 -0.016 0.000 3.102 498 V HA 0.511 4.633 4.120 0.004 0.000 0.312 498 V C 0.072 176.149 176.094 -0.030 0.000 1.135 498 V CA -1.363 60.932 62.300 -0.008 0.000 1.022 498 V CB 2.058 33.874 31.823 -0.012 0.000 1.056 498 V HN 0.211 nan 8.190 nan 0.000 0.436 499 I N 1.992 122.539 120.570 -0.039 0.000 2.618 499 I HA 0.206 4.379 4.170 0.004 0.000 0.284 499 I C 0.639 176.727 176.117 -0.047 0.000 1.146 499 I CA 0.290 61.556 61.300 -0.057 0.000 1.425 499 I CB 0.475 38.439 38.000 -0.060 0.000 1.383 499 I HN 0.855 nan 8.210 nan 0.000 0.562 500 K N 6.755 127.129 120.400 -0.045 0.000 2.322 500 K HA 0.118 4.441 4.320 0.004 0.000 0.283 500 K C -0.086 176.500 176.600 -0.024 0.000 1.042 500 K CA -0.490 55.777 56.287 -0.033 0.000 0.958 500 K CB 0.636 33.120 32.500 -0.028 0.000 0.984 500 K HN 0.453 nan 8.250 nan 0.000 0.473 501 K N 2.197 122.589 120.400 -0.014 0.000 2.416 501 K HA 0.060 4.382 4.320 0.004 0.000 0.283 501 K C -0.404 176.216 176.600 0.033 0.000 1.037 501 K CA -0.264 56.028 56.287 0.008 0.000 0.995 501 K CB 0.942 33.455 32.500 0.021 0.000 0.938 501 K HN 0.580 nan 8.250 nan 0.000 0.475 502 A N 5.128 127.977 122.820 0.048 0.000 2.309 502 A HA 0.334 4.656 4.320 0.004 0.000 0.290 502 A C -0.121 177.588 177.584 0.208 0.000 1.206 502 A CA -0.548 51.538 52.037 0.081 0.000 0.850 502 A CB 0.047 19.064 19.000 0.030 0.000 1.118 502 A HN 0.661 nan 8.150 nan 0.000 0.523 503 L N 2.217 123.516 121.223 0.127 0.000 2.397 503 L HA 0.453 4.796 4.340 0.004 0.000 0.266 503 L C 0.100 176.935 176.870 -0.058 0.000 1.040 503 L CA -1.284 53.556 54.840 0.001 0.000 0.800 503 L CB 0.978 43.041 42.059 0.007 0.000 1.324 503 L HN 0.356 nan 8.230 nan 0.000 0.469 504 V N 0.590 120.307 119.914 -0.327 0.000 2.540 504 V HA -0.067 4.055 4.120 0.004 0.000 0.297 504 V C -0.047 175.975 176.094 -0.120 0.000 1.024 504 V CA 0.140 62.317 62.300 -0.205 0.000 1.105 504 V CB 0.563 32.214 31.823 -0.287 0.000 0.938 504 V HN 0.594 nan 8.190 nan 0.000 0.482 505 D N 4.472 124.857 120.400 -0.026 0.000 2.336 505 D HA 0.175 4.817 4.640 0.004 0.000 0.249 505 D C 0.928 177.183 176.300 -0.076 0.000 1.213 505 D CA -0.073 53.907 54.000 -0.033 0.000 0.870 505 D CB 1.024 41.840 40.800 0.027 0.000 1.076 505 D HN 0.453 nan 8.370 nan 0.000 0.483 506 L N 2.799 123.904 121.223 -0.197 0.000 2.456 506 L HA -0.017 4.325 4.340 0.004 0.000 0.224 506 L C 1.398 178.307 176.870 0.065 0.000 1.148 506 L CA 0.628 55.284 54.840 -0.307 0.000 0.825 506 L CB -0.049 41.765 42.059 -0.409 0.000 0.937 506 L HN 0.340 nan 8.230 nan 0.000 0.450 507 E N 0.416 120.651 120.200 0.059 0.000 2.476 507 E HA 0.175 4.528 4.350 0.004 0.000 0.196 507 E C 0.981 177.646 176.600 0.109 0.000 1.029 507 E CA 0.036 56.492 56.400 0.093 0.000 0.896 507 E CB 0.527 30.256 29.700 0.049 0.000 1.012 507 E HN 0.298 nan 8.360 nan 0.000 0.475 508 G N 0.414 109.293 108.800 0.132 0.000 2.537 508 G HA2 0.136 4.098 3.960 0.004 0.000 0.273 508 G HA3 0.136 4.098 3.960 0.004 0.000 0.273 508 G C 0.795 175.794 174.900 0.164 0.000 1.189 508 G CA -0.496 44.681 45.100 0.129 0.000 0.881 508 G HN 0.008 nan 8.290 nan 0.000 0.535 509 R N 0.795 121.379 120.500 0.139 0.000 2.081 509 R HA -0.079 4.264 4.340 0.004 0.000 0.235 509 R C -0.330 176.068 176.300 0.163 0.000 1.131 509 R CA 1.645 57.834 56.100 0.149 0.000 0.960 509 R CB -0.647 29.751 30.300 0.163 0.000 0.856 509 R HN 0.408 nan 8.270 nan 0.000 0.436 510 P HA -0.194 nan 4.420 nan 0.000 0.214 510 P C 0.990 178.441 177.300 0.252 0.000 1.163 510 P CA 1.152 64.371 63.100 0.199 0.000 0.883 510 P CB -0.092 31.725 31.700 0.194 0.000 0.788 511 F N 0.784 120.815 119.950 0.134 0.000 2.171 511 F HA -0.164 4.366 4.527 0.004 0.000 0.300 511 F C 1.912 177.816 175.800 0.172 0.000 1.090 511 F CA 1.670 59.774 58.000 0.172 0.000 1.293 511 F CB -0.424 38.647 39.000 0.118 0.000 1.013 511 F HN -0.239 nan 8.300 nan 0.000 0.486 512 K N -0.156 120.313 120.400 0.114 0.000 2.097 512 K HA -0.218 4.104 4.320 0.004 0.000 0.205 512 K C 2.012 178.563 176.600 -0.081 0.000 1.050 512 K CA 1.505 57.783 56.287 -0.015 0.000 0.938 512 K CB -0.275 32.267 32.500 0.071 0.000 0.718 512 K HN 0.155 nan 8.250 nan 0.000 0.442 513 E N 0.624 120.827 120.200 0.005 0.000 2.085 513 E HA -0.211 4.142 4.350 0.004 0.000 0.194 513 E C 1.630 178.183 176.600 -0.079 0.000 0.994 513 E CA 1.249 57.648 56.400 -0.002 0.000 0.801 513 E CB -0.252 29.505 29.700 0.095 0.000 0.743 513 E HN 0.267 nan 8.360 nan 0.000 0.453 514 F N 0.090 119.919 119.950 -0.201 0.000 2.102 514 F HA -0.138 4.391 4.527 0.004 0.000 0.298 514 F C 2.003 177.495 175.800 -0.514 0.000 1.105 514 F CA 1.411 59.230 58.000 -0.303 0.000 1.239 514 F CB -0.621 38.283 39.000 -0.161 0.000 0.991 514 F HN -0.049 nan 8.300 nan 0.000 0.474 515 V N 1.187 120.641 119.914 -0.766 0.000 2.392 515 V HA -0.329 3.794 4.120 0.004 0.000 0.249 515 V C 2.583 178.318 176.094 -0.598 0.000 1.059 515 V CA 2.263 64.098 62.300 -0.775 0.000 1.051 515 V CB -0.877 30.590 31.823 -0.594 0.000 0.658 515 V HN 0.354 nan 8.190 nan 0.000 0.455 516 K N 0.027 120.149 120.400 -0.463 0.000 2.063 516 K HA -0.213 4.110 4.320 0.004 0.000 0.208 516 K C 1.697 177.994 176.600 -0.505 0.000 1.048 516 K CA 1.846 57.908 56.287 -0.375 0.000 0.928 516 K CB -0.064 32.283 32.500 -0.256 0.000 0.713 516 K HN 0.476 nan 8.250 nan 0.000 0.442 517 N N 0.073 118.305 118.700 -0.780 0.000 2.294 517 N HA -0.031 4.712 4.740 0.004 0.000 0.186 517 N C 1.520 176.150 175.510 -1.467 0.000 1.107 517 N CA 0.248 52.628 53.050 -1.116 0.000 0.884 517 N CB 0.145 37.822 38.487 -1.351 0.000 1.030 517 N HN 0.323 nan 8.380 nan 0.000 0.482 518 R N 1.319 121.015 120.500 -1.341 0.000 2.133 518 R HA -0.117 4.225 4.340 0.004 0.000 0.247 518 R C 0.642 176.642 176.300 -0.501 0.000 1.151 518 R CA 1.711 57.214 56.100 -0.994 0.000 0.971 518 R CB -0.389 29.175 30.300 -1.226 0.000 0.866 518 R HN -0.022 nan 8.270 nan 0.000 0.447 519 D N 0.861 120.995 120.400 -0.443 0.000 2.117 519 D HA -0.118 4.524 4.640 0.004 0.000 0.198 519 D C 1.703 177.893 176.300 -0.183 0.000 0.982 519 D CA 1.126 54.978 54.000 -0.246 0.000 0.828 519 D CB -0.199 40.470 40.800 -0.218 0.000 0.967 519 D HN 0.349 nan 8.370 nan 0.000 0.464 520 K N 0.010 120.255 120.400 -0.259 0.000 2.044 520 K HA -0.169 4.154 4.320 0.004 0.000 0.210 520 K C 2.051 178.658 176.600 0.011 0.000 1.049 520 K CA 1.255 57.450 56.287 -0.155 0.000 0.927 520 K CB -0.048 32.307 32.500 -0.242 0.000 0.713 520 K HN 0.155 nan 8.250 nan 0.000 0.443 521 W N 0.097 121.314 121.300 -0.138 0.000 2.425 521 W HA 0.015 4.677 4.660 0.004 0.000 0.277 521 W C 2.209 178.693 176.519 -0.059 0.000 1.231 521 W CA 0.599 57.880 57.345 -0.106 0.000 1.248 521 W CB -1.053 28.365 29.460 -0.070 0.000 1.117 521 W HN 0.217 nan 8.180 nan 0.000 0.568 522 A N 0.302 123.212 122.820 0.151 0.000 1.873 522 A HA -0.112 4.210 4.320 0.004 0.000 0.215 522 A C 2.128 179.759 177.584 0.078 0.000 1.186 522 A CA 1.590 53.700 52.037 0.122 0.000 0.616 522 A CB -0.884 18.156 19.000 0.067 0.000 0.823 522 A HN 0.229 nan 8.150 nan 0.000 0.442 523 L N -0.824 120.417 121.223 0.031 0.000 2.354 523 L HA 0.088 4.430 4.340 0.004 0.000 0.212 523 L C 0.431 177.291 176.870 -0.017 0.000 1.091 523 L CA -0.023 54.823 54.840 0.010 0.000 0.828 523 L CB -0.370 41.687 42.059 -0.004 0.000 0.973 523 L HN 0.312 nan 8.230 nan 0.000 0.461 524 N N 0.378 119.065 118.700 -0.021 0.000 2.502 524 N HA 0.235 4.977 4.740 0.004 0.000 0.280 524 N C -0.607 174.819 175.510 -0.140 0.000 1.223 524 N CA -0.467 52.553 53.050 -0.049 0.000 0.966 524 N CB 0.742 39.217 38.487 -0.019 0.000 1.203 524 N HN -0.026 nan 8.380 nan 0.000 0.565 525 N N 1.355 119.947 118.700 -0.179 0.000 2.699 525 N HA 0.275 5.018 4.740 0.004 0.000 0.232 525 N C -0.299 174.976 175.510 -0.391 0.000 1.027 525 N CA -0.046 52.744 53.050 -0.432 0.000 0.920 525 N CB 0.899 39.284 38.487 -0.171 0.000 1.148 525 N HN 0.379 nan 8.380 nan 0.000 0.509 526 L N 1.900 122.845 121.223 -0.464 0.000 3.218 526 L HA 0.322 4.664 4.340 0.004 0.000 0.279 526 L C -0.164 176.565 176.870 -0.235 0.000 1.287 526 L CA -0.485 54.233 54.840 -0.204 0.000 1.024 526 L CB -0.180 41.878 42.059 -0.003 0.000 1.409 526 L HN 0.379 nan 8.230 nan 0.000 0.580 527 Y N 0.803 120.984 120.300 -0.197 0.000 2.683 527 Y HA 0.092 4.645 4.550 0.004 0.000 0.340 527 Y C 0.520 175.943 175.900 -0.794 0.000 1.245 527 Y CA -0.245 57.585 58.100 -0.450 0.000 1.485 527 Y CB 0.483 38.703 38.460 -0.401 0.000 1.328 527 Y HN 0.060 nan 8.280 nan 0.000 0.603 528 L N 3.159 123.953 121.223 -0.715 0.000 2.334 528 L HA 0.399 4.742 4.340 0.004 0.000 0.273 528 L C -1.194 175.237 176.870 -0.731 0.000 1.013 528 L CA -1.029 53.352 54.840 -0.764 0.000 0.816 528 L CB 1.430 43.085 42.059 -0.673 0.000 1.278 528 L HN 0.605 nan 8.230 nan 0.000 0.431 529 Y N 1.713 121.936 120.300 -0.128 0.000 2.919 529 Y HA 0.309 4.861 4.550 0.004 0.000 0.341 529 Y C -1.866 173.964 175.900 -0.117 0.000 1.045 529 Y CA -2.237 55.794 58.100 -0.115 0.000 1.218 529 Y CB 0.241 38.649 38.460 -0.087 0.000 1.137 529 Y HN 0.396 nan 8.280 nan 0.000 0.577 530 P HA 0.206 nan 4.420 nan 0.000 0.272 530 P C 0.480 177.754 177.300 -0.042 0.000 1.223 530 P CA -0.072 62.992 63.100 -0.060 0.000 0.784 530 P CB 1.353 32.992 31.700 -0.100 0.000 0.923 531 G N 1.221 109.988 108.800 -0.055 0.000 2.583 531 G HA2 0.559 4.522 3.960 0.004 0.000 0.280 531 G HA3 0.559 4.522 3.960 0.004 0.000 0.280 531 G C -2.650 172.201 174.900 -0.081 0.000 1.376 531 G CA -1.381 43.683 45.100 -0.059 0.000 1.043 531 G HN 0.333 nan 8.290 nan 0.000 0.538 532 P HA 0.253 nan 4.420 nan 0.000 0.272 532 P C -0.069 177.169 177.300 -0.104 0.000 1.223 532 P CA -0.530 62.521 63.100 -0.081 0.000 0.784 532 P CB 0.884 32.550 31.700 -0.057 0.000 0.923 533 V N 3.743 123.575 119.914 -0.138 0.000 2.557 533 V HA -0.055 4.068 4.120 0.004 0.000 0.301 533 V C 0.709 176.572 176.094 -0.385 0.000 1.026 533 V CA 0.567 62.688 62.300 -0.300 0.000 1.137 533 V CB -0.421 31.177 31.823 -0.374 0.000 0.917 533 V HN 0.459 nan 8.190 nan 0.000 0.484 534 Q N 4.065 123.624 119.800 -0.402 0.000 2.256 534 Q HA 0.381 4.724 4.340 0.004 0.000 0.257 534 Q C -0.518 175.187 176.000 -0.493 0.000 0.936 534 Q CA -0.261 55.382 55.803 -0.267 0.000 0.903 534 Q CB 1.582 30.254 28.738 -0.110 0.000 1.263 534 Q HN 0.766 nan 8.270 nan 0.000 0.440 535 Y N -0.060 120.071 120.300 -0.281 0.000 2.432 535 Y HA 0.278 4.830 4.550 0.004 0.000 0.252 535 Y C -0.105 175.336 175.900 -0.765 0.000 1.097 535 Y CA -0.045 57.699 58.100 -0.595 0.000 1.250 535 Y CB 0.903 38.870 38.460 -0.822 0.000 1.245 535 Y HN 0.407 nan 8.280 nan 0.000 0.522 536 F N -0.205 119.803 119.950 0.096 0.000 2.563 536 F HA 0.757 5.286 4.527 0.004 0.000 0.316 536 F C 0.714 176.530 175.800 0.027 0.000 1.076 536 F CA -0.712 57.316 58.000 0.046 0.000 0.921 536 F CB 1.966 40.985 39.000 0.032 0.000 1.209 536 F HN 0.012 nan 8.300 nan 0.000 0.462 537 G N 0.488 109.405 108.800 0.196 0.000 2.297 537 G HA2 0.045 4.007 3.960 0.004 0.000 0.209 537 G HA3 0.045 4.007 3.960 0.004 0.000 0.209 537 G C -0.914 174.024 174.900 0.064 0.000 1.267 537 G CA -0.618 44.548 45.100 0.109 0.000 1.127 537 G HN 0.937 nan 8.290 nan 0.000 0.498 538 S N 0.198 115.922 115.700 0.040 0.000 2.525 538 S HA 0.397 4.870 4.470 0.004 0.000 0.285 538 S C 2.140 176.751 174.600 0.018 0.000 1.283 538 S CA 1.101 59.315 58.200 0.024 0.000 1.072 538 S CB 0.752 63.961 63.200 0.015 0.000 0.867 538 S HN 2.363 nan 8.310 nan 0.000 0.492 539 S N 3.565 119.277 115.700 0.020 0.000 2.409 539 S HA -0.278 4.194 4.470 0.004 0.000 0.237 539 S C 1.547 176.153 174.600 0.010 0.000 1.060 539 S CA 1.931 60.142 58.200 0.017 0.000 1.052 539 S CB -0.791 62.417 63.200 0.015 0.000 0.871 539 S HN 0.898 nan 8.310 nan 0.000 0.465 540 E N 0.030 120.233 120.200 0.005 0.000 2.028 540 E HA -0.059 4.293 4.350 0.004 0.000 0.191 540 E C 2.076 178.668 176.600 -0.014 0.000 0.988 540 E CA 1.226 57.625 56.400 -0.001 0.000 0.799 540 E CB -0.160 29.538 29.700 -0.003 0.000 0.755 540 E HN 0.538 nan 8.360 nan 0.000 0.447 541 I N 0.785 121.343 120.570 -0.021 0.000 2.353 541 I HA -0.153 4.020 4.170 0.004 0.000 0.248 541 I C 2.359 178.437 176.117 -0.065 0.000 1.119 541 I CA 0.706 61.981 61.300 -0.041 0.000 1.417 541 I CB -0.212 37.766 38.000 -0.037 0.000 1.078 541 I HN 0.039 nan 8.210 nan 0.000 0.421 542 V N 0.793 120.673 119.914 -0.056 0.000 2.667 542 V HA -0.143 3.979 4.120 0.004 0.000 0.252 542 V C 0.964 177.022 176.094 -0.060 0.000 1.065 542 V CA 1.604 63.850 62.300 -0.090 0.000 1.083 542 V CB -0.343 31.438 31.823 -0.070 0.000 0.692 542 V HN 0.315 nan 8.190 nan 0.000 0.468 543 D N 0.050 120.444 120.400 -0.009 0.000 2.525 543 D HA 0.146 4.788 4.640 0.004 0.000 0.229 543 D C 0.441 176.767 176.300 0.043 0.000 1.202 543 D CA -0.090 53.937 54.000 0.044 0.000 0.828 543 D CB 0.392 41.230 40.800 0.063 0.000 1.008 543 D HN 0.475 nan 8.370 nan 0.000 0.493 544 E N 1.443 121.638 120.200 -0.009 0.000 2.415 544 E HA 0.152 4.505 4.350 0.004 0.000 0.262 544 E C 0.170 176.739 176.600 -0.052 0.000 1.038 544 E CA -0.025 56.355 56.400 -0.034 0.000 0.921 544 E CB 0.527 30.187 29.700 -0.066 0.000 0.950 544 E HN 0.293 nan 8.360 nan 0.000 0.438 545 I N -0.942 119.571 120.570 -0.095 0.000 3.264 545 I HA 0.581 4.754 4.170 0.004 0.000 0.309 545 I C 0.016 176.024 176.117 -0.181 0.000 1.099 545 I CA -1.137 60.032 61.300 -0.219 0.000 0.989 545 I CB 1.610 39.430 38.000 -0.299 0.000 1.250 545 I HN 0.492 nan 8.210 nan 0.000 0.478 546 T N -1.000 113.428 114.554 -0.210 0.000 2.898 546 T HA 0.177 4.530 4.350 0.004 0.000 0.301 546 T C 0.819 175.496 174.700 -0.040 0.000 1.049 546 T CA -0.348 61.693 62.100 -0.099 0.000 1.095 546 T CB 0.998 69.868 68.868 0.003 0.000 0.976 546 T HN 0.661 nan 8.240 nan 0.000 0.539 547 E N 1.768 121.966 120.200 -0.003 0.000 2.118 547 E HA -0.110 4.243 4.350 0.004 0.000 0.195 547 E C 2.301 178.940 176.600 0.066 0.000 0.992 547 E CA 1.591 58.009 56.400 0.030 0.000 0.804 547 E CB -1.070 28.664 29.700 0.058 0.000 0.741 547 E HN 0.839 nan 8.360 nan 0.000 0.458 548 T N 1.971 116.596 114.554 0.118 0.000 2.652 548 T HA -0.166 4.187 4.350 0.004 0.000 0.267 548 T C 1.923 176.663 174.700 0.066 0.000 1.039 548 T CA 1.231 63.413 62.100 0.136 0.000 1.153 548 T CB -0.368 68.643 68.868 0.239 0.000 0.863 548 T HN 0.039 nan 8.240 nan 0.000 0.428 549 L N 1.160 122.403 121.223 0.032 0.000 2.046 549 L HA 0.001 4.343 4.340 0.004 0.000 0.208 549 L C 2.254 179.123 176.870 -0.001 0.000 1.077 549 L CA 1.764 56.589 54.840 -0.025 0.000 0.747 549 L CB -0.541 41.450 42.059 -0.113 0.000 0.896 549 L HN 0.112 nan 8.230 nan 0.000 0.432 550 K N -0.704 119.694 120.400 -0.004 0.000 2.044 550 K HA -0.200 4.122 4.320 0.004 0.000 0.210 550 K C 2.093 178.725 176.600 0.052 0.000 1.049 550 K CA 1.905 58.198 56.287 0.009 0.000 0.927 550 K CB -0.443 32.038 32.500 -0.031 0.000 0.713 550 K HN 0.340 nan 8.250 nan 0.000 0.443 551 L N 0.623 121.882 121.223 0.059 0.000 2.093 551 L HA -0.167 4.175 4.340 0.004 0.000 0.208 551 L C 2.414 179.381 176.870 0.162 0.000 1.085 551 L CA 1.173 56.083 54.840 0.116 0.000 0.755 551 L CB -0.249 41.874 42.059 0.107 0.000 0.904 551 L HN 0.240 nan 8.230 nan 0.000 0.435 552 E N 0.161 120.423 120.200 0.102 0.000 2.106 552 E HA -0.142 4.211 4.350 0.004 0.000 0.192 552 E C 1.910 178.555 176.600 0.075 0.000 0.984 552 E CA 0.764 57.209 56.400 0.075 0.000 0.806 552 E CB 0.105 29.820 29.700 0.025 0.000 0.750 552 E HN 0.420 nan 8.360 nan 0.000 0.458 553 L N 0.585 121.861 121.223 0.088 0.000 2.627 553 L HA 0.169 4.511 4.340 0.004 0.000 0.232 553 L C 0.458 177.424 176.870 0.160 0.000 1.150 553 L CA -0.377 54.515 54.840 0.088 0.000 0.917 553 L CB 0.010 42.107 42.059 0.063 0.000 1.104 553 L HN 0.075 nan 8.230 nan 0.000 0.445 554 F N 0.000 119.958 119.950 0.013 0.000 2.286 554 F HA 0.000 4.529 4.527 0.004 0.000 0.279 554 F CA 0.000 58.011 58.000 0.018 0.000 1.383 554 F CB 0.000 39.014 39.000 0.023 0.000 1.145 554 F HN 0.000 nan 8.300 nan 0.000 0.574