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 3hl2_1_B DATA FIRST_RESID 21 DATA SEQUENCE GCEARRSHEH LIRLLLEKGK CPENGWDEST LELFLHELAI MDSNNFLGNC DATA SEQUENCE GVGEREGRVA SALVARRHYR FIHGIGRSGD ISAVQPKAAG SSLLNKITNS DATA SEQUENCE LVLDIIKLAG VHTVANCFVV PMATGMSLTL CFLTLRHKRP KAKYIIWPRI DATA SEQUENCE DQKSCFKSMI TAGFEPVVIE NVLEGDELRT DLKAVEAKVQ ELGPDCILCI DATA SEQUENCE HSTTSCFAPR VPDRLEELAV ICANYDIPHI VNNAYGVQSS KCMHLIQQGA DATA SEQUENCE RVGRIDAFVQ SLDKNFMVPV GGAIIAGFND SFIQEISKMY PGRASASPSL DATA SEQUENCE DVLITLLSLG SNGYKKLLKE RKEMFSYLSN QIKKLSEAYN ERLLHTPHNP DATA SEQUENCE ISLAMTLKTL DEHRDKAVTQ LGSMLFTRQV SGARVVPLGS MQTVSGYTFR DATA SEQUENCE GFMSHTNNYP CAYLNAASAI GMKMQDVDLF IKRLDRCLKA VRK 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 21 G HA2 0.000 nan 3.960 nan 0.000 0.244 21 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 21 G C 0.000 174.911 174.900 0.019 0.000 0.946 21 G CA 0.000 45.109 45.100 0.014 0.000 0.502 22 C N 2.370 121.681 119.300 0.017 0.000 2.842 22 C HA 0.524 4.984 4.460 -0.000 0.000 0.472 22 C C 1.372 176.376 174.990 0.023 0.000 1.272 22 C CA 0.658 59.689 59.018 0.020 0.000 1.549 22 C CB -1.656 26.093 27.740 0.015 0.000 1.870 22 C HN 0.531 nan 8.230 nan 0.000 0.613 23 E N -0.440 119.775 120.200 0.026 0.000 2.601 23 E HA 0.176 4.526 4.350 -0.000 0.000 0.219 23 E C 1.886 178.506 176.600 0.033 0.000 0.964 23 E CA 0.459 56.875 56.400 0.027 0.000 1.050 23 E CB 0.358 30.070 29.700 0.022 0.000 1.068 23 E HN 0.692 nan 8.360 nan 0.000 0.496 24 A N 1.099 123.944 122.820 0.041 0.000 2.067 24 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 24 A C 2.078 179.726 177.584 0.107 0.000 1.158 24 A CA 0.900 52.970 52.037 0.055 0.000 0.661 24 A CB -0.333 18.706 19.000 0.065 0.000 0.801 24 A HN 0.104 nan 8.150 nan 0.000 0.452 25 R N -0.825 119.741 120.500 0.110 0.000 2.193 25 R HA -0.074 4.266 4.340 -0.000 0.000 0.213 25 R C 2.607 178.963 176.300 0.094 0.000 1.055 25 R CA 1.084 57.275 56.100 0.151 0.000 0.995 25 R CB -0.262 30.083 30.300 0.075 0.000 0.893 25 R HN 0.513 nan 8.270 nan 0.000 0.459 26 R N 0.599 121.125 120.500 0.045 0.000 2.083 26 R HA -0.165 4.175 4.340 -0.000 0.000 0.237 26 R C 2.148 178.486 176.300 0.062 0.000 1.137 26 R CA 2.247 58.361 56.100 0.023 0.000 0.951 26 R CB -1.800 28.539 30.300 0.064 0.000 0.851 26 R HN 0.589 nan 8.270 nan 0.000 0.434 27 S N -0.159 115.550 115.700 0.014 0.000 2.383 27 S HA -0.239 4.231 4.470 -0.000 0.000 0.229 27 S C 2.025 176.533 174.600 -0.153 0.000 1.030 27 S CA 1.352 59.514 58.200 -0.063 0.000 1.002 27 S CB -0.620 62.458 63.200 -0.203 0.000 0.829 27 S HN 0.746 nan 8.310 nan 0.000 0.467 28 H N 1.549 120.575 119.070 -0.073 0.000 2.357 28 H HA 0.060 4.616 4.556 -0.000 0.000 0.301 28 H C 2.284 177.511 175.328 -0.168 0.000 1.082 28 H CA 1.754 57.707 56.048 -0.158 0.000 1.342 28 H CB -0.377 29.314 29.762 -0.119 0.000 1.389 28 H HN 0.642 nan 8.280 nan 0.000 0.511 29 E N 0.060 120.260 120.200 0.000 0.000 2.110 29 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 29 E C 2.073 178.602 176.600 -0.117 0.000 0.988 29 E CA 0.597 56.952 56.400 -0.076 0.000 0.804 29 E CB -0.015 29.606 29.700 -0.131 0.000 0.745 29 E HN 0.549 nan 8.360 nan 0.000 0.458 30 H N 0.245 119.287 119.070 -0.046 0.000 2.421 30 H HA -0.062 4.494 4.556 0.000 0.000 0.298 30 H C 2.215 177.511 175.328 -0.053 0.000 1.087 30 H CA 0.868 56.891 56.048 -0.042 0.000 1.330 30 H CB 0.050 29.781 29.762 -0.051 0.000 1.388 30 H HN 0.191 nan 8.280 nan 0.000 0.526 31 L N -0.052 121.158 121.223 -0.022 0.000 2.072 31 L HA -0.122 4.218 4.340 -0.000 0.000 0.205 31 L C 2.487 179.365 176.870 0.014 0.000 1.079 31 L CA 0.815 55.593 54.840 -0.103 0.000 0.752 31 L CB -0.244 41.507 42.059 -0.514 0.000 0.906 31 L HN 0.186 nan 8.230 nan 0.000 0.436 32 I N -0.464 120.067 120.570 -0.065 0.000 2.193 32 I HA -0.285 3.885 4.170 -0.000 0.000 0.240 32 I C 2.781 178.950 176.117 0.087 0.000 1.084 32 I CA 1.001 62.332 61.300 0.052 0.000 1.365 32 I CB -0.287 37.750 38.000 0.062 0.000 1.064 32 I HN 0.208 nan 8.210 nan 0.000 0.410 33 R N 1.038 121.571 120.500 0.055 0.000 2.119 33 R HA -0.254 4.086 4.340 -0.000 0.000 0.246 33 R C 2.320 178.663 176.300 0.072 0.000 1.146 33 R CA 1.780 57.913 56.100 0.056 0.000 0.962 33 R CB -0.407 29.904 30.300 0.017 0.000 0.863 33 R HN 0.248 nan 8.270 nan 0.000 0.442 34 L N 0.500 121.775 121.223 0.088 0.000 2.083 34 L HA -0.107 4.233 4.340 -0.000 0.000 0.209 34 L C 1.956 178.874 176.870 0.081 0.000 1.083 34 L CA 1.502 56.395 54.840 0.089 0.000 0.752 34 L CB -0.578 41.543 42.059 0.103 0.000 0.899 34 L HN 0.332 nan 8.230 nan 0.000 0.433 35 L N -0.749 120.534 121.223 0.099 0.000 2.056 35 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 35 L C 2.194 179.079 176.870 0.026 0.000 1.078 35 L CA 1.814 56.680 54.840 0.044 0.000 0.749 35 L CB -0.669 41.393 42.059 0.005 0.000 0.901 35 L HN 0.302 nan 8.230 nan 0.000 0.433 36 L N -0.961 120.296 121.223 0.056 0.000 2.291 36 L HA -0.110 4.230 4.340 -0.000 0.000 0.214 36 L C 2.340 179.239 176.870 0.049 0.000 1.120 36 L CA 0.804 55.684 54.840 0.067 0.000 0.799 36 L CB -0.419 41.700 42.059 0.100 0.000 0.925 36 L HN 0.366 nan 8.230 nan 0.000 0.446 37 E N 0.209 120.437 120.200 0.046 0.000 2.086 37 E HA -0.104 4.246 4.350 -0.000 0.000 0.190 37 E C 1.658 178.275 176.600 0.029 0.000 0.975 37 E CA 0.796 57.219 56.400 0.038 0.000 0.813 37 E CB 0.258 29.983 29.700 0.042 0.000 0.768 37 E HN 0.431 nan 8.360 nan 0.000 0.457 38 K N -0.948 119.468 120.400 0.026 0.000 2.391 38 K HA 0.176 4.496 4.320 -0.000 0.000 0.197 38 K C 0.942 177.546 176.600 0.006 0.000 1.087 38 K CA 0.523 56.821 56.287 0.018 0.000 1.012 38 K CB 1.391 33.905 32.500 0.023 0.000 0.925 38 K HN 0.166 nan 8.250 nan 0.000 0.547 39 G N 3.212 112.011 108.800 -0.002 0.000 2.296 39 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.282 39 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.282 39 G C -0.197 174.680 174.900 -0.038 0.000 1.014 39 G CA 0.619 45.705 45.100 -0.025 0.000 0.812 39 G HN 0.090 nan 8.290 nan 0.000 0.508 40 K N -0.747 119.637 120.400 -0.028 0.000 2.110 40 K HA 0.432 4.752 4.320 -0.000 0.000 0.263 40 K C 0.779 177.346 176.600 -0.056 0.000 0.975 40 K CA -0.780 55.490 56.287 -0.029 0.000 0.895 40 K CB 1.444 33.944 32.500 -0.001 0.000 1.060 40 K HN 0.144 nan 8.250 nan 0.000 0.448 41 C N 3.430 122.691 119.300 -0.065 0.000 2.563 41 C HA 0.041 4.501 4.460 -0.000 0.000 0.411 41 C C -1.817 173.143 174.990 -0.049 0.000 1.386 41 C CA -0.692 58.272 59.018 -0.090 0.000 1.703 41 C CB -0.855 26.848 27.740 -0.062 0.000 2.596 41 C HN 0.482 nan 8.230 nan 0.000 0.605 42 P HA 0.079 nan 4.420 nan 0.000 0.268 42 P C 0.678 178.006 177.300 0.047 0.000 1.205 42 P CA 0.156 63.281 63.100 0.040 0.000 0.771 42 P CB 0.396 32.162 31.700 0.109 0.000 0.858 43 E N 2.739 122.979 120.200 0.066 0.000 2.023 43 E HA -0.171 4.179 4.350 -0.000 0.000 0.196 43 E C -0.003 176.639 176.600 0.070 0.000 1.003 43 E CA 1.142 57.578 56.400 0.060 0.000 0.809 43 E CB 0.019 29.752 29.700 0.054 0.000 0.755 43 E HN 0.456 nan 8.360 nan 0.000 0.449 44 N N 0.375 119.128 118.700 0.089 0.000 2.421 44 N HA 0.181 4.921 4.740 -0.000 0.000 0.285 44 N C -0.323 175.274 175.510 0.146 0.000 1.027 44 N CA 0.060 53.169 53.050 0.098 0.000 0.918 44 N CB 1.585 40.121 38.487 0.082 0.000 1.152 44 N HN 0.123 nan 8.380 nan 0.000 0.485 45 G N 1.102 109.977 108.800 0.126 0.000 2.368 45 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.233 45 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.233 45 G C -0.127 174.941 174.900 0.280 0.000 1.267 45 G CA -0.166 45.025 45.100 0.152 0.000 0.873 45 G HN 0.434 nan 8.290 nan 0.000 0.539 46 W N -0.024 121.287 121.300 0.017 0.000 2.049 46 W HA 0.285 4.945 4.660 -0.000 0.000 0.356 46 W C 0.631 177.176 176.519 0.043 0.000 1.323 46 W CA -0.735 56.624 57.345 0.025 0.000 1.336 46 W CB 0.462 29.930 29.460 0.014 0.000 1.176 46 W HN 0.367 nan 8.180 nan 0.000 0.623 47 D N 0.743 121.291 120.400 0.247 0.000 2.175 47 D HA 0.040 4.680 4.640 -0.000 0.000 0.248 47 D C 0.958 177.374 176.300 0.193 0.000 1.047 47 D CA -0.063 54.036 54.000 0.166 0.000 0.883 47 D CB 1.212 42.073 40.800 0.103 0.000 1.180 47 D HN 0.447 nan 8.370 nan 0.000 0.438 48 E N 1.048 121.345 120.200 0.161 0.000 2.108 48 E HA -0.259 4.091 4.350 -0.000 0.000 0.203 48 E C 1.897 178.587 176.600 0.150 0.000 1.022 48 E CA 1.940 58.435 56.400 0.158 0.000 0.823 48 E CB 0.115 29.889 29.700 0.123 0.000 0.744 48 E HN 0.574 nan 8.360 nan 0.000 0.456 49 S N 0.363 116.133 115.700 0.117 0.000 2.359 49 S HA -0.211 4.259 4.470 -0.000 0.000 0.223 49 S C 2.188 176.804 174.600 0.026 0.000 1.039 49 S CA 1.887 60.127 58.200 0.067 0.000 1.042 49 S CB -0.968 62.276 63.200 0.073 0.000 0.915 49 S HN 0.157 nan 8.310 nan 0.000 0.439 50 T N 3.109 117.705 114.554 0.069 0.000 2.684 50 T HA -0.040 4.310 4.350 -0.000 0.000 0.267 50 T C 1.739 176.526 174.700 0.145 0.000 1.036 50 T CA 1.426 63.526 62.100 0.000 0.000 1.148 50 T CB -0.714 68.062 68.868 -0.154 0.000 0.863 50 T HN 0.277 nan 8.240 nan 0.000 0.436 51 L N 1.499 122.938 121.223 0.361 0.000 2.012 51 L HA -0.089 4.251 4.340 -0.000 0.000 0.210 51 L C 2.237 179.346 176.870 0.398 0.000 1.073 51 L CA 1.855 57.028 54.840 0.556 0.000 0.748 51 L CB -0.809 41.494 42.059 0.407 0.000 0.891 51 L HN 0.279 nan 8.230 nan 0.000 0.431 52 E N -0.951 119.406 120.200 0.261 0.000 2.152 52 E HA -0.203 4.147 4.350 -0.000 0.000 0.192 52 E C 2.137 178.875 176.600 0.231 0.000 0.983 52 E CA 1.019 57.563 56.400 0.242 0.000 0.818 52 E CB -0.204 29.630 29.700 0.224 0.000 0.758 52 E HN 0.416 nan 8.360 nan 0.000 0.467 53 L N 0.625 121.950 121.223 0.171 0.000 2.012 53 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 53 L C 2.121 179.129 176.870 0.230 0.000 1.073 53 L CA 1.566 56.488 54.840 0.136 0.000 0.748 53 L CB -0.544 41.504 42.059 -0.017 0.000 0.891 53 L HN 0.080 nan 8.230 nan 0.000 0.431 54 F N -0.286 119.756 119.950 0.152 0.000 2.069 54 F HA -0.258 4.269 4.527 -0.000 0.000 0.298 54 F C 2.126 178.057 175.800 0.218 0.000 1.113 54 F CA 1.957 60.083 58.000 0.210 0.000 1.214 54 F CB -0.568 38.662 39.000 0.383 0.000 0.978 54 F HN 0.042 nan 8.300 nan 0.000 0.474 55 L N -0.581 120.708 121.223 0.109 0.000 2.012 55 L HA -0.295 4.045 4.340 -0.000 0.000 0.210 55 L C 2.598 179.545 176.870 0.128 0.000 1.073 55 L CA 1.929 56.801 54.840 0.054 0.000 0.748 55 L CB -1.146 40.962 42.059 0.082 0.000 0.891 55 L HN 0.249 nan 8.230 nan 0.000 0.431 56 H N 0.088 119.191 119.070 0.057 0.000 2.423 56 H HA -0.127 4.429 4.556 -0.000 0.000 0.297 56 H C 2.181 177.482 175.328 -0.046 0.000 1.075 56 H CA 1.287 57.338 56.048 0.005 0.000 1.342 56 H CB 0.154 29.939 29.762 0.040 0.000 1.395 56 H HN 0.180 nan 8.280 nan 0.000 0.530 57 E N 0.225 120.391 120.200 -0.057 0.000 2.110 57 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 57 E C 2.559 179.082 176.600 -0.128 0.000 0.988 57 E CA 0.620 56.953 56.400 -0.111 0.000 0.804 57 E CB -0.203 29.489 29.700 -0.012 0.000 0.745 57 E HN 0.494 nan 8.360 nan 0.000 0.458 58 L N 0.179 121.308 121.223 -0.156 0.000 2.005 58 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 58 L C 2.524 179.372 176.870 -0.037 0.000 1.072 58 L CA 1.134 55.940 54.840 -0.057 0.000 0.744 58 L CB -0.541 41.522 42.059 0.005 0.000 0.895 58 L HN 0.066 nan 8.230 nan 0.000 0.433 59 A N 0.814 123.474 122.820 -0.267 0.000 1.978 59 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 59 A C 2.050 179.466 177.584 -0.279 0.000 1.170 59 A CA 1.835 53.511 52.037 -0.602 0.000 0.636 59 A CB -0.861 17.621 19.000 -0.863 0.000 0.810 59 A HN 0.616 nan 8.150 nan 0.000 0.448 60 I N -4.277 116.161 120.570 -0.218 0.000 3.176 60 I HA -0.003 4.167 4.170 -0.000 0.000 0.275 60 I C 1.940 178.103 176.117 0.078 0.000 1.298 60 I CA 0.968 62.206 61.300 -0.103 0.000 1.445 60 I CB -0.312 37.582 38.000 -0.176 0.000 1.075 60 I HN 0.171 nan 8.210 nan 0.000 0.482 61 M N 0.642 120.269 119.600 0.044 0.000 2.506 61 M HA 0.084 4.564 4.480 -0.000 0.000 0.260 61 M C -0.264 176.065 176.300 0.048 0.000 1.104 61 M CA 0.721 56.112 55.300 0.152 0.000 1.112 61 M CB -0.115 32.538 32.600 0.087 0.000 1.401 61 M HN 0.146 nan 8.290 nan 0.000 0.473 62 D N -0.002 120.329 120.400 -0.116 0.000 2.308 62 D HA 0.045 4.685 4.640 -0.000 0.000 0.251 62 D C 1.105 176.982 176.300 -0.705 0.000 1.127 62 D CA 0.045 53.894 54.000 -0.251 0.000 0.876 62 D CB 1.363 42.122 40.800 -0.068 0.000 1.176 62 D HN 0.119 nan 8.370 nan 0.000 0.446 63 S N 3.150 118.326 115.700 -0.873 0.000 2.402 63 S HA -0.264 4.206 4.470 -0.000 0.000 0.233 63 S C 1.416 175.683 174.600 -0.555 0.000 1.030 63 S CA 1.228 58.700 58.200 -1.212 0.000 1.003 63 S CB -0.310 62.587 63.200 -0.505 0.000 0.813 63 S HN 0.594 nan 8.310 nan 0.000 0.477 64 N N 2.386 120.969 118.700 -0.196 0.000 2.364 64 N HA -0.109 4.631 4.740 -0.000 0.000 0.183 64 N C 0.784 176.225 175.510 -0.116 0.000 1.022 64 N CA 1.206 54.186 53.050 -0.117 0.000 0.883 64 N CB -0.878 37.498 38.487 -0.185 0.000 0.965 64 N HN 0.469 nan 8.380 nan 0.000 0.438 65 N N -0.267 118.338 118.700 -0.158 0.000 2.280 65 N HA 0.086 4.826 4.740 -0.000 0.000 0.192 65 N C -0.442 175.135 175.510 0.112 0.000 1.109 65 N CA -0.200 52.823 53.050 -0.046 0.000 0.855 65 N CB -0.050 38.392 38.487 -0.075 0.000 0.974 65 N HN 0.044 nan 8.380 nan 0.000 0.482 66 F N 1.253 121.193 119.950 -0.016 0.000 2.553 66 F HA 0.046 4.573 4.527 -0.000 0.000 0.356 66 F C 1.991 177.782 175.800 -0.015 0.000 1.142 66 F CA -0.537 57.453 58.000 -0.018 0.000 1.322 66 F CB 0.430 39.425 39.000 -0.008 0.000 1.126 66 F HN -0.129 nan 8.300 nan 0.000 0.599 67 L N 1.917 123.235 121.223 0.159 0.000 2.044 67 L HA 0.002 4.342 4.340 -0.000 0.000 0.205 67 L C 1.848 178.753 176.870 0.060 0.000 1.075 67 L CA 1.191 56.075 54.840 0.072 0.000 0.747 67 L CB -0.656 41.417 42.059 0.023 0.000 0.903 67 L HN 0.743 nan 8.230 nan 0.000 0.435 68 G N 0.469 109.296 108.800 0.044 0.000 3.343 68 G HA2 0.065 4.025 3.960 -0.000 0.000 0.264 68 G HA3 0.065 4.025 3.960 -0.000 0.000 0.264 68 G C -0.489 174.456 174.900 0.076 0.000 0.884 68 G CA -0.117 45.004 45.100 0.034 0.000 1.916 68 G HN 0.131 nan 8.290 nan 0.000 0.618 69 N N 0.252 119.005 118.700 0.087 0.000 2.372 69 N HA 0.534 5.274 4.740 -0.000 0.000 0.291 69 N C -0.381 175.164 175.510 0.058 0.000 1.024 69 N CA -0.628 52.481 53.050 0.100 0.000 0.873 69 N CB 1.444 39.999 38.487 0.113 0.000 1.206 69 N HN 0.333 nan 8.380 nan 0.000 0.486 70 C N 1.433 120.766 119.300 0.054 0.000 2.498 70 C HA 0.994 5.454 4.460 -0.000 0.000 0.316 70 C C 0.313 175.324 174.990 0.035 0.000 1.209 70 C CA -0.870 58.169 59.018 0.036 0.000 1.518 70 C CB 0.645 28.401 27.740 0.028 0.000 2.147 70 C HN 0.698 nan 8.230 nan 0.000 0.483 71 G N 1.807 110.622 108.800 0.025 0.000 2.544 71 G HA2 0.600 4.560 3.960 -0.000 0.000 0.313 71 G HA3 0.600 4.560 3.960 -0.000 0.000 0.313 71 G C 0.025 174.935 174.900 0.017 0.000 1.316 71 G CA -0.069 45.045 45.100 0.023 0.000 0.944 71 G HN 1.940 nan 8.290 nan 0.000 0.489 72 V N 0.606 120.530 119.914 0.017 0.000 3.253 72 V HA 0.566 4.686 4.120 -0.000 0.000 0.320 72 V C 0.879 176.980 176.094 0.011 0.000 1.442 72 V CA 0.366 62.673 62.300 0.012 0.000 1.097 72 V CB 0.064 31.894 31.823 0.011 0.000 1.008 72 V HN 0.739 nan 8.190 nan 0.000 0.463 73 G N 1.007 109.816 108.800 0.015 0.000 2.535 73 G HA2 0.496 4.456 3.960 -0.000 0.000 0.303 73 G HA3 0.496 4.456 3.960 -0.000 0.000 0.303 73 G C 0.582 175.491 174.900 0.014 0.000 1.237 73 G CA 0.438 45.547 45.100 0.015 0.000 0.986 73 G HN 0.340 nan 8.290 nan 0.000 0.494 74 E N -0.882 119.326 120.200 0.013 0.000 2.447 74 E HA -0.002 4.348 4.350 -0.000 0.000 0.195 74 E C 0.876 177.484 176.600 0.014 0.000 1.028 74 E CA 0.071 56.477 56.400 0.010 0.000 0.876 74 E CB 0.423 30.127 29.700 0.007 0.000 0.885 74 E HN 0.416 nan 8.360 nan 0.000 0.500 75 R N 0.844 121.360 120.500 0.028 0.000 2.547 75 R HA 0.146 4.486 4.340 -0.000 0.000 0.280 75 R C -0.170 176.184 176.300 0.090 0.000 1.630 75 R CA -0.112 56.015 56.100 0.045 0.000 1.470 75 R CB 0.579 30.912 30.300 0.055 0.000 1.178 75 R HN -0.174 nan 8.270 nan 0.000 0.591 76 E N 1.211 121.439 120.200 0.048 0.000 2.473 76 E HA 0.170 4.520 4.350 -0.000 0.000 0.204 76 E C 0.925 177.490 176.600 -0.058 0.000 0.994 76 E CA 0.697 57.138 56.400 0.067 0.000 0.945 76 E CB 1.502 31.216 29.700 0.024 0.000 0.990 76 E HN 0.892 nan 8.360 nan 0.000 0.493 77 G N 2.171 110.841 108.800 -0.216 0.000 2.163 77 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.213 77 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.213 77 G C 0.176 174.943 174.900 -0.221 0.000 0.991 77 G CA -0.226 44.611 45.100 -0.439 0.000 0.653 77 G HN 0.136 nan 8.290 nan 0.000 0.518 78 R N -0.178 120.247 120.500 -0.125 0.000 2.640 78 R HA 0.379 4.719 4.340 -0.000 0.000 0.270 78 R C -0.156 176.100 176.300 -0.072 0.000 1.024 78 R CA 0.490 56.543 56.100 -0.079 0.000 1.085 78 R CB 0.879 31.151 30.300 -0.047 0.000 0.963 78 R HN 0.165 nan 8.270 nan 0.000 0.426 79 V N 2.078 121.959 119.914 -0.055 0.000 2.525 79 V HA 0.236 4.356 4.120 -0.000 0.000 0.299 79 V C 0.686 176.766 176.094 -0.024 0.000 1.034 79 V CA -0.468 61.809 62.300 -0.038 0.000 0.863 79 V CB 1.509 33.312 31.823 -0.033 0.000 0.999 79 V HN 0.993 nan 8.190 nan 0.000 0.423 80 A N 3.227 126.037 122.820 -0.016 0.000 1.897 80 A HA 0.042 4.362 4.320 -0.000 0.000 0.215 80 A C 1.442 179.021 177.584 -0.009 0.000 1.181 80 A CA 1.381 53.411 52.037 -0.011 0.000 0.620 80 A CB -0.039 18.956 19.000 -0.008 0.000 0.821 80 A HN 0.732 nan 8.150 nan 0.000 0.443 81 S N -1.023 114.675 115.700 -0.004 0.000 2.438 81 S HA 0.530 5.000 4.470 -0.000 0.000 0.293 81 S C 1.112 175.708 174.600 -0.007 0.000 1.141 81 S CA -0.063 58.135 58.200 -0.003 0.000 1.080 81 S CB 1.235 64.437 63.200 0.003 0.000 0.978 81 S HN 0.688 nan 8.310 nan 0.000 0.479 82 A N 5.882 128.693 122.820 -0.015 0.000 1.883 82 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 82 A C 2.046 179.612 177.584 -0.030 0.000 1.186 82 A CA 1.427 53.449 52.037 -0.025 0.000 0.624 82 A CB -0.912 18.070 19.000 -0.030 0.000 0.822 82 A HN 0.886 nan 8.150 nan 0.000 0.444 83 L N -0.547 120.659 121.223 -0.028 0.000 1.997 83 L HA -0.267 4.073 4.340 -0.000 0.000 0.216 83 L C 2.582 179.434 176.870 -0.031 0.000 1.074 83 L CA 1.842 56.660 54.840 -0.036 0.000 0.763 83 L CB -0.946 41.098 42.059 -0.026 0.000 0.890 83 L HN 0.293 nan 8.230 nan 0.000 0.434 84 V N -0.055 119.864 119.914 0.007 0.000 2.261 84 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 84 V C 2.778 178.936 176.094 0.107 0.000 1.047 84 V CA 1.838 64.180 62.300 0.071 0.000 1.015 84 V CB -0.944 30.937 31.823 0.098 0.000 0.642 84 V HN 0.505 nan 8.190 nan 0.000 0.446 85 A N 0.225 123.076 122.820 0.051 0.000 1.917 85 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 85 A C 2.341 179.920 177.584 -0.007 0.000 1.182 85 A CA 1.793 53.851 52.037 0.034 0.000 0.633 85 A CB -0.463 18.531 19.000 -0.010 0.000 0.819 85 A HN 0.457 nan 8.150 nan 0.000 0.448 86 R N 0.028 120.487 120.500 -0.068 0.000 2.070 86 R HA -0.164 4.176 4.340 -0.000 0.000 0.233 86 R C 2.300 178.466 176.300 -0.224 0.000 1.137 86 R CA 1.776 57.781 56.100 -0.159 0.000 0.945 86 R CB -0.957 29.249 30.300 -0.157 0.000 0.845 86 R HN 0.846 nan 8.270 nan 0.000 0.430 87 R N 0.514 120.903 120.500 -0.185 0.000 2.241 87 R HA -0.072 4.268 4.340 -0.000 0.000 0.224 87 R C 0.675 176.831 176.300 -0.240 0.000 1.101 87 R CA 1.405 57.353 56.100 -0.254 0.000 0.995 87 R CB -0.258 29.875 30.300 -0.279 0.000 0.870 87 R HN 0.343 nan 8.270 nan 0.000 0.463 88 H N -0.396 118.716 119.070 0.071 0.000 2.505 88 H HA 0.083 4.639 4.556 0.000 0.000 0.286 88 H C -0.449 175.106 175.328 0.379 0.000 1.072 88 H CA -0.378 55.804 56.048 0.223 0.000 1.141 88 H CB 0.044 29.899 29.762 0.154 0.000 1.550 88 H HN 0.186 nan 8.280 nan 0.000 0.547 89 Y N 1.019 121.416 120.300 0.162 0.000 3.721 89 Y HA -0.367 4.183 4.550 -0.000 0.000 0.218 89 Y C 0.740 176.580 175.900 -0.100 0.000 1.188 89 Y CA 0.867 59.025 58.100 0.096 0.000 1.607 89 Y CB -2.027 36.584 38.460 0.253 0.000 1.496 89 Y HN 0.366 nan 8.280 nan 0.000 0.626 90 R N -3.722 116.791 120.500 0.022 0.000 3.878 90 R HA -0.231 4.109 4.340 -0.000 0.000 0.330 90 R C -0.770 175.391 176.300 -0.232 0.000 1.186 90 R CA 1.063 57.099 56.100 -0.106 0.000 0.885 90 R CB -2.277 27.940 30.300 -0.137 0.000 1.377 90 R HN 0.275 nan 8.270 nan 0.000 0.523 91 F N 0.523 120.530 119.950 0.095 0.000 2.390 91 F HA 0.260 4.787 4.527 -0.000 0.000 0.361 91 F C 1.681 177.462 175.800 -0.031 0.000 1.124 91 F CA -0.678 57.344 58.000 0.036 0.000 1.149 91 F CB 0.774 39.805 39.000 0.053 0.000 1.160 91 F HN -0.096 nan 8.300 nan 0.000 0.501 92 I N 1.067 121.671 120.570 0.056 0.000 4.338 92 I HA 0.014 4.184 4.170 -0.000 0.000 0.315 92 I C 1.604 177.661 176.117 -0.100 0.000 1.262 92 I CA 0.416 61.663 61.300 -0.089 0.000 1.298 92 I CB -0.878 37.004 38.000 -0.197 0.000 1.257 92 I HN 0.631 nan 8.210 nan 0.000 0.444 93 H N 1.593 120.664 119.070 0.001 0.000 2.563 93 H HA 0.250 4.806 4.556 -0.000 0.000 0.272 93 H C 1.470 176.784 175.328 -0.023 0.000 1.005 93 H CA 0.691 56.728 56.048 -0.019 0.000 1.171 93 H CB 0.092 29.838 29.762 -0.027 0.000 1.351 93 H HN 0.450 nan 8.280 nan 0.000 0.602 94 G N 1.008 109.854 108.800 0.077 0.000 2.645 94 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.246 94 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.246 94 G C -0.086 174.815 174.900 0.003 0.000 1.322 94 G CA -0.071 45.038 45.100 0.015 0.000 0.898 94 G HN 0.434 nan 8.290 nan 0.000 0.573 95 I N -2.028 118.519 120.570 -0.039 0.000 2.569 95 I HA 0.791 4.961 4.170 -0.000 0.000 0.296 95 I C 0.790 176.865 176.117 -0.070 0.000 1.028 95 I CA -0.309 60.951 61.300 -0.067 0.000 1.082 95 I CB 1.439 39.375 38.000 -0.107 0.000 1.264 95 I HN 2.652 nan 8.210 nan 0.000 0.429 96 G N 4.298 113.055 108.800 -0.072 0.000 2.698 96 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.225 96 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.225 96 G C -0.629 174.240 174.900 -0.052 0.000 1.345 96 G CA -0.619 44.438 45.100 -0.071 0.000 0.871 96 G HN 0.931 nan 8.290 nan 0.000 0.540 97 R N -1.083 119.390 120.500 -0.046 0.000 3.055 97 R HA 0.712 5.052 4.340 -0.000 0.000 0.231 97 R C 1.822 178.114 176.300 -0.014 0.000 1.443 97 R CA -0.223 55.855 56.100 -0.035 0.000 1.063 97 R CB 0.544 30.819 30.300 -0.042 0.000 1.514 97 R HN 0.469 nan 8.270 nan 0.000 0.510 98 S N 0.225 115.917 115.700 -0.012 0.000 2.368 98 S HA -0.121 4.349 4.470 -0.000 0.000 0.225 98 S C 1.734 176.331 174.600 -0.005 0.000 1.030 98 S CA 1.544 59.742 58.200 -0.002 0.000 0.999 98 S CB -0.405 62.789 63.200 -0.009 0.000 0.844 98 S HN 0.798 nan 8.310 nan 0.000 0.459 99 G N 1.780 110.568 108.800 -0.019 0.000 2.496 99 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.214 99 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.214 99 G C -0.168 174.713 174.900 -0.032 0.000 1.234 99 G CA 0.454 45.537 45.100 -0.027 0.000 0.807 99 G HN 0.361 nan 8.290 nan 0.000 0.543 100 D N -0.789 119.584 120.400 -0.045 0.000 2.192 100 D HA 0.291 4.931 4.640 -0.000 0.000 0.246 100 D C 0.613 176.867 176.300 -0.076 0.000 1.042 100 D CA -0.643 53.314 54.000 -0.071 0.000 0.847 100 D CB 2.386 43.131 40.800 -0.092 0.000 1.186 100 D HN 0.058 nan 8.370 nan 0.000 0.461 101 I N 0.829 121.339 120.570 -0.100 0.000 3.456 101 I HA -0.142 4.028 4.170 -0.000 0.000 0.291 101 I C 0.668 176.674 176.117 -0.184 0.000 1.307 101 I CA 0.747 61.958 61.300 -0.149 0.000 1.333 101 I CB 0.168 38.025 38.000 -0.238 0.000 1.032 101 I HN 0.109 nan 8.210 nan 0.000 0.506 102 S N 0.311 115.908 115.700 -0.171 0.000 2.524 102 S HA 0.385 4.855 4.470 -0.000 0.000 0.222 102 S C 0.884 175.415 174.600 -0.115 0.000 1.040 102 S CA 0.071 58.169 58.200 -0.170 0.000 0.915 102 S CB 0.291 63.372 63.200 -0.197 0.000 0.831 102 S HN 0.440 nan 8.310 nan 0.000 0.492 103 A N 1.976 124.739 122.820 -0.095 0.000 2.371 103 A HA 0.548 4.868 4.320 -0.000 0.000 0.257 103 A C 0.210 177.755 177.584 -0.066 0.000 1.089 103 A CA -0.271 51.723 52.037 -0.072 0.000 0.794 103 A CB 0.218 19.181 19.000 -0.062 0.000 1.029 103 A HN 0.160 nan 8.150 nan 0.000 0.488 104 V N 2.020 121.901 119.914 -0.054 0.000 2.715 104 V HA 0.166 4.286 4.120 -0.000 0.000 0.299 104 V C 0.429 176.491 176.094 -0.053 0.000 1.054 104 V CA 0.090 62.361 62.300 -0.048 0.000 1.077 104 V CB 1.071 32.873 31.823 -0.035 0.000 0.972 104 V HN 0.927 nan 8.190 nan 0.000 0.484 105 Q N 7.068 126.830 119.800 -0.063 0.000 2.400 105 Q HA 0.367 4.707 4.340 -0.000 0.000 0.255 105 Q C -1.999 173.946 176.000 -0.092 0.000 1.008 105 Q CA -1.993 53.759 55.803 -0.086 0.000 0.841 105 Q CB 1.770 30.441 28.738 -0.112 0.000 1.220 105 Q HN 0.350 nan 8.270 nan 0.000 0.474 106 P HA -0.239 nan 4.420 nan 0.000 0.217 106 P C 0.136 177.379 177.300 -0.096 0.000 1.151 106 P CA 1.665 64.730 63.100 -0.058 0.000 0.849 106 P CB 0.290 31.964 31.700 -0.044 0.000 0.787 107 K N -0.930 119.363 120.400 -0.178 0.000 2.148 107 K HA 0.067 4.387 4.320 -0.000 0.000 0.204 107 K C 0.984 177.362 176.600 -0.369 0.000 1.050 107 K CA 1.228 57.332 56.287 -0.306 0.000 0.942 107 K CB -0.126 32.089 32.500 -0.475 0.000 0.724 107 K HN 0.066 nan 8.250 nan 0.000 0.446 108 A N 0.517 123.169 122.820 -0.280 0.000 3.159 108 A HA 0.554 4.874 4.320 -0.000 0.000 0.330 108 A C 0.698 178.249 177.584 -0.056 0.000 1.032 108 A CA -0.279 51.664 52.037 -0.156 0.000 0.841 108 A CB 0.573 19.505 19.000 -0.113 0.000 1.093 108 A HN 0.148 nan 8.150 nan 0.000 0.478 109 A N 0.789 123.589 122.820 -0.033 0.000 1.933 109 A HA 0.154 4.474 4.320 -0.000 0.000 0.218 109 A C 2.144 179.749 177.584 0.034 0.000 1.175 109 A CA 2.247 54.289 52.037 0.009 0.000 0.628 109 A CB -0.738 18.287 19.000 0.041 0.000 0.814 109 A HN 1.119 nan 8.150 nan 0.000 0.444 110 G N -0.628 108.210 108.800 0.063 0.000 2.453 110 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.215 110 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.215 110 G C 1.846 176.839 174.900 0.156 0.000 1.201 110 G CA 1.294 46.473 45.100 0.131 0.000 0.784 110 G HN 0.477 nan 8.290 nan 0.000 0.545 111 S N 0.807 116.614 115.700 0.178 0.000 2.370 111 S HA -0.119 4.351 4.470 -0.000 0.000 0.226 111 S C 2.758 177.336 174.600 -0.038 0.000 1.033 111 S CA 1.419 59.652 58.200 0.056 0.000 1.011 111 S CB -0.284 62.981 63.200 0.108 0.000 0.852 111 S HN 0.378 nan 8.310 nan 0.000 0.457 112 S N 1.595 117.285 115.700 -0.017 0.000 2.353 112 S HA -0.094 4.376 4.470 -0.000 0.000 0.222 112 S C 1.816 176.394 174.600 -0.037 0.000 1.035 112 S CA 1.187 59.365 58.200 -0.037 0.000 1.025 112 S CB -0.541 62.641 63.200 -0.031 0.000 0.902 112 S HN 0.351 nan 8.310 nan 0.000 0.440 113 L N 2.103 123.319 121.223 -0.012 0.000 2.017 113 L HA 0.017 4.357 4.340 -0.000 0.000 0.208 113 L C 2.096 178.956 176.870 -0.016 0.000 1.073 113 L CA 1.498 56.340 54.840 0.003 0.000 0.745 113 L CB -1.052 41.028 42.059 0.035 0.000 0.894 113 L HN 0.390 nan 8.230 nan 0.000 0.432 114 L N -0.192 120.990 121.223 -0.067 0.000 2.051 114 L HA -0.314 4.026 4.340 -0.000 0.000 0.214 114 L C 2.308 179.100 176.870 -0.129 0.000 1.076 114 L CA 2.264 57.019 54.840 -0.143 0.000 0.758 114 L CB -0.524 41.310 42.059 -0.373 0.000 0.890 114 L HN 0.542 nan 8.230 nan 0.000 0.433 115 N N -0.419 118.206 118.700 -0.124 0.000 2.171 115 N HA -0.193 4.547 4.740 -0.000 0.000 0.184 115 N C 1.767 177.225 175.510 -0.087 0.000 1.021 115 N CA 1.262 54.242 53.050 -0.117 0.000 0.854 115 N CB -0.016 38.405 38.487 -0.111 0.000 0.994 115 N HN 0.169 nan 8.380 nan 0.000 0.426 116 K N 0.580 120.942 120.400 -0.063 0.000 2.063 116 K HA -0.088 4.232 4.320 -0.000 0.000 0.208 116 K C 2.045 178.616 176.600 -0.048 0.000 1.048 116 K CA 1.031 57.289 56.287 -0.048 0.000 0.928 116 K CB -0.545 31.938 32.500 -0.028 0.000 0.713 116 K HN 0.406 nan 8.250 nan 0.000 0.442 117 I N 0.615 121.162 120.570 -0.038 0.000 2.286 117 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 117 I C 2.175 178.240 176.117 -0.087 0.000 1.104 117 I CA 1.121 62.398 61.300 -0.038 0.000 1.397 117 I CB -0.535 37.476 38.000 0.018 0.000 1.072 117 I HN 0.103 nan 8.210 nan 0.000 0.417 118 T N 0.669 115.158 114.554 -0.109 0.000 2.684 118 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 118 T C 1.606 176.211 174.700 -0.158 0.000 1.036 118 T CA 1.906 63.913 62.100 -0.155 0.000 1.148 118 T CB -0.549 68.214 68.868 -0.175 0.000 0.863 118 T HN 0.413 nan 8.240 nan 0.000 0.436 119 N N 0.427 119.053 118.700 -0.123 0.000 2.149 119 N HA -0.094 4.646 4.740 -0.000 0.000 0.188 119 N C 2.111 177.562 175.510 -0.099 0.000 1.019 119 N CA 1.075 54.061 53.050 -0.107 0.000 0.857 119 N CB -0.123 38.326 38.487 -0.062 0.000 0.997 119 N HN 0.184 nan 8.380 nan 0.000 0.426 120 S N 0.729 116.378 115.700 -0.085 0.000 2.355 120 S HA 0.012 4.482 4.470 -0.000 0.000 0.222 120 S C 1.859 176.407 174.600 -0.086 0.000 1.031 120 S CA 0.757 58.915 58.200 -0.070 0.000 0.993 120 S CB -0.212 62.955 63.200 -0.055 0.000 0.859 120 S HN 0.199 nan 8.310 nan 0.000 0.453 121 L N 0.856 122.009 121.223 -0.117 0.000 2.046 121 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 121 L C 2.463 179.251 176.870 -0.137 0.000 1.077 121 L CA 0.937 55.697 54.840 -0.134 0.000 0.747 121 L CB -0.586 41.365 42.059 -0.180 0.000 0.896 121 L HN 0.225 nan 8.230 nan 0.000 0.432 122 V N -0.152 119.658 119.914 -0.173 0.000 2.427 122 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 122 V C 2.355 178.387 176.094 -0.103 0.000 1.051 122 V CA 1.483 63.669 62.300 -0.190 0.000 1.048 122 V CB -0.207 31.455 31.823 -0.268 0.000 0.666 122 V HN 0.302 nan 8.190 nan 0.000 0.456 123 L N 0.537 121.706 121.223 -0.091 0.000 2.017 123 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 123 L C 2.140 178.994 176.870 -0.027 0.000 1.073 123 L CA 2.456 57.262 54.840 -0.056 0.000 0.745 123 L CB -0.878 41.152 42.059 -0.049 0.000 0.894 123 L HN 0.401 nan 8.230 nan 0.000 0.432 124 D N -0.617 119.763 120.400 -0.033 0.000 2.116 124 D HA -0.229 4.411 4.640 -0.000 0.000 0.193 124 D C 2.151 178.449 176.300 -0.004 0.000 0.998 124 D CA 1.474 55.465 54.000 -0.014 0.000 0.836 124 D CB -0.054 40.731 40.800 -0.026 0.000 0.951 124 D HN 0.311 nan 8.370 nan 0.000 0.449 125 I N 0.572 121.130 120.570 -0.019 0.000 2.286 125 I HA -0.189 3.981 4.170 -0.000 0.000 0.248 125 I C 2.457 178.592 176.117 0.029 0.000 1.115 125 I CA 0.739 62.035 61.300 -0.006 0.000 1.392 125 I CB -0.737 37.239 38.000 -0.040 0.000 1.065 125 I HN 0.200 nan 8.210 nan 0.000 0.418 126 I N 0.546 121.135 120.570 0.032 0.000 2.315 126 I HA -0.307 3.863 4.170 -0.000 0.000 0.248 126 I C 2.447 178.557 176.117 -0.012 0.000 1.117 126 I CA 1.238 62.569 61.300 0.051 0.000 1.404 126 I CB -0.124 37.923 38.000 0.077 0.000 1.071 126 I HN 0.201 nan 8.210 nan 0.000 0.419 127 K N 0.367 120.749 120.400 -0.030 0.000 1.973 127 K HA -0.216 4.104 4.320 -0.000 0.000 0.210 127 K C 2.047 178.501 176.600 -0.243 0.000 1.045 127 K CA 1.460 57.678 56.287 -0.115 0.000 0.937 127 K CB -0.580 31.930 32.500 0.016 0.000 0.721 127 K HN 0.110 nan 8.250 nan 0.000 0.438 128 L N 1.244 122.439 121.223 -0.046 0.000 2.151 128 L HA -0.237 4.103 4.340 -0.000 0.000 0.215 128 L C 1.983 178.842 176.870 -0.019 0.000 1.084 128 L CA 2.174 57.026 54.840 0.020 0.000 0.764 128 L CB -0.611 41.493 42.059 0.076 0.000 0.891 128 L HN 0.172 nan 8.230 nan 0.000 0.435 129 A N -1.904 120.894 122.820 -0.036 0.000 2.169 129 A HA 0.474 4.794 4.320 -0.000 0.000 0.212 129 A C 1.900 179.441 177.584 -0.071 0.000 1.153 129 A CA 0.846 52.882 52.037 -0.002 0.000 0.756 129 A CB -0.415 18.623 19.000 0.064 0.000 0.813 129 A HN 0.827 nan 8.150 nan 0.000 0.471 130 G N -2.382 106.282 108.800 -0.227 0.000 3.302 130 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.216 130 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.216 130 G C 0.016 174.749 174.900 -0.278 0.000 1.008 130 G CA 0.125 45.104 45.100 -0.201 0.000 0.852 130 G HN 0.526 nan 8.290 nan 0.000 0.485 131 V N 4.180 123.942 119.914 -0.253 0.000 2.221 131 V HA 0.324 4.444 4.120 -0.000 0.000 0.258 131 V C 1.241 177.292 176.094 -0.070 0.000 1.179 131 V CA -0.469 61.766 62.300 -0.108 0.000 1.022 131 V CB 0.018 31.795 31.823 -0.076 0.000 1.228 131 V HN 0.396 nan 8.190 nan 0.000 0.487 132 H N 2.026 121.140 119.070 0.072 0.000 2.524 132 H HA -0.049 4.507 4.556 -0.000 0.000 0.282 132 H C 1.980 177.370 175.328 0.104 0.000 1.016 132 H CA 1.575 57.667 56.048 0.073 0.000 1.270 132 H CB 0.203 29.992 29.762 0.044 0.000 1.394 132 H HN 0.709 nan 8.280 nan 0.000 0.568 133 T N -1.264 113.443 114.554 0.255 0.000 3.144 133 T HA 0.126 4.476 4.350 -0.000 0.000 0.249 133 T C 0.825 175.752 174.700 0.378 0.000 1.089 133 T CA -0.210 62.051 62.100 0.269 0.000 0.989 133 T CB -0.482 68.511 68.868 0.208 0.000 0.992 133 T HN -0.032 nan 8.240 nan 0.000 0.540 134 V N 2.031 122.115 119.914 0.282 0.000 2.557 134 V HA 0.450 4.570 4.120 -0.000 0.000 0.301 134 V C 1.438 177.585 176.094 0.089 0.000 1.026 134 V CA 0.412 62.787 62.300 0.125 0.000 1.137 134 V CB -0.039 31.837 31.823 0.089 0.000 0.917 134 V HN 0.580 nan 8.190 nan 0.000 0.484 135 A N 5.603 128.451 122.820 0.047 0.000 1.861 135 A HA 0.199 4.519 4.320 -0.000 0.000 0.212 135 A C 1.037 178.627 177.584 0.011 0.000 1.199 135 A CA 1.256 53.334 52.037 0.069 0.000 0.613 135 A CB -0.185 18.882 19.000 0.112 0.000 0.846 135 A HN 0.857 nan 8.150 nan 0.000 0.446 136 N N -3.272 115.399 118.700 -0.047 0.000 2.927 136 N HA 0.501 5.241 4.740 -0.000 0.000 0.248 136 N C -1.331 174.113 175.510 -0.111 0.000 1.443 136 N CA 0.253 53.272 53.050 -0.051 0.000 0.870 136 N CB 1.723 40.199 38.487 -0.019 0.000 1.444 136 N HN 0.867 nan 8.380 nan 0.000 0.519 137 C N -0.302 118.956 119.300 -0.070 0.000 3.292 137 C HA 0.922 5.382 4.460 -0.000 0.000 0.338 137 C C -1.890 173.113 174.990 0.022 0.000 1.323 137 C CA -1.288 57.656 59.018 -0.123 0.000 1.232 137 C CB -0.011 27.579 27.740 -0.251 0.000 1.517 137 C HN 0.657 nan 8.230 nan 0.000 0.470 138 F N -0.109 119.708 119.950 -0.222 0.000 2.631 138 F HA 0.812 5.339 4.527 0.000 0.000 0.308 138 F C -1.021 174.651 175.800 -0.213 0.000 1.097 138 F CA -1.373 56.505 58.000 -0.203 0.000 0.952 138 F CB 0.703 39.587 39.000 -0.192 0.000 1.307 138 F HN 0.575 nan 8.300 nan 0.000 0.450 139 V N 2.999 122.839 119.914 -0.123 0.000 2.583 139 V HA 0.559 4.679 4.120 -0.000 0.000 0.287 139 V C -0.449 175.571 176.094 -0.124 0.000 1.051 139 V CA -0.570 61.604 62.300 -0.210 0.000 1.010 139 V CB 1.218 32.927 31.823 -0.190 0.000 0.988 139 V HN 0.817 nan 8.190 nan 0.000 0.478 140 V N 7.257 127.050 119.914 -0.201 0.000 2.577 140 V HA 0.543 4.663 4.120 -0.000 0.000 0.303 140 V C -2.353 173.661 176.094 -0.134 0.000 1.042 140 V CA -2.083 60.132 62.300 -0.142 0.000 0.872 140 V CB 2.779 34.542 31.823 -0.100 0.000 0.998 140 V HN 0.816 nan 8.190 nan 0.000 0.423 141 P HA 0.281 nan 4.420 nan 0.000 0.237 141 P C -0.436 176.855 177.300 -0.015 0.000 1.723 141 P CA 0.464 63.519 63.100 -0.075 0.000 0.882 141 P CB -0.356 31.297 31.700 -0.079 0.000 1.810 142 M N -0.492 119.101 119.600 -0.012 0.000 2.727 142 M HA 0.639 5.119 4.480 -0.000 0.000 0.300 142 M C 0.407 176.708 176.300 0.002 0.000 1.246 142 M CA -1.254 54.061 55.300 0.024 0.000 0.835 142 M CB 2.169 34.808 32.600 0.065 0.000 1.755 142 M HN -0.124 nan 8.290 nan 0.000 0.473 143 A N 0.419 123.250 122.820 0.019 0.000 2.325 143 A HA 0.253 4.573 4.320 -0.000 0.000 0.260 143 A C 1.015 178.605 177.584 0.010 0.000 1.133 143 A CA 0.126 52.176 52.037 0.022 0.000 0.801 143 A CB -0.180 18.844 19.000 0.040 0.000 1.092 143 A HN 0.911 nan 8.150 nan 0.000 0.504 144 T N 0.548 115.118 114.554 0.026 0.000 2.737 144 T HA -0.047 4.303 4.350 -0.000 0.000 0.265 144 T C 2.061 176.775 174.700 0.024 0.000 1.038 144 T CA 1.829 63.942 62.100 0.022 0.000 1.144 144 T CB -0.683 68.225 68.868 0.065 0.000 0.866 144 T HN 0.909 nan 8.240 nan 0.000 0.434 145 G N 1.380 110.216 108.800 0.060 0.000 2.476 145 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 145 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 145 G C 1.545 176.457 174.900 0.019 0.000 1.164 145 G CA 1.289 46.430 45.100 0.068 0.000 0.768 145 G HN 0.330 nan 8.290 nan 0.000 0.560 146 M N 1.120 120.731 119.600 0.018 0.000 2.229 146 M HA 0.103 4.583 4.480 -0.000 0.000 0.264 146 M C 2.571 178.854 176.300 -0.029 0.000 1.063 146 M CA 1.141 56.447 55.300 0.009 0.000 1.114 146 M CB -0.291 32.328 32.600 0.031 0.000 1.387 146 M HN 0.149 nan 8.290 nan 0.000 0.420 147 S N -0.016 115.653 115.700 -0.053 0.000 2.387 147 S HA -0.008 4.462 4.470 -0.000 0.000 0.226 147 S C 1.812 176.289 174.600 -0.205 0.000 1.026 147 S CA 0.962 59.101 58.200 -0.103 0.000 0.972 147 S CB -0.370 62.755 63.200 -0.126 0.000 0.814 147 S HN 0.486 nan 8.310 nan 0.000 0.477 148 L N 1.055 122.128 121.223 -0.250 0.000 1.989 148 L HA -0.157 4.183 4.340 -0.000 0.000 0.211 148 L C 2.726 179.086 176.870 -0.849 0.000 1.071 148 L CA 1.329 55.839 54.840 -0.551 0.000 0.749 148 L CB -1.323 40.491 42.059 -0.409 0.000 0.890 148 L HN 0.273 nan 8.230 nan 0.000 0.431 149 T N 0.321 114.639 114.554 -0.394 0.000 2.685 149 T HA -0.265 4.085 4.350 -0.000 0.000 0.268 149 T C 1.808 176.446 174.700 -0.102 0.000 1.034 149 T CA 1.827 63.854 62.100 -0.122 0.000 1.149 149 T CB -0.364 68.521 68.868 0.028 0.000 0.860 149 T HN 0.133 nan 8.240 nan 0.000 0.449 150 L N 0.670 121.828 121.223 -0.109 0.000 2.079 150 L HA -0.077 4.263 4.340 -0.000 0.000 0.210 150 L C 2.529 179.370 176.870 -0.047 0.000 1.081 150 L CA 1.505 56.329 54.840 -0.027 0.000 0.752 150 L CB -0.937 41.137 42.059 0.025 0.000 0.896 150 L HN 0.353 nan 8.230 nan 0.000 0.433 151 C N -0.761 118.416 119.300 -0.204 0.000 2.442 151 C HA -0.180 4.280 4.460 -0.000 0.000 0.279 151 C C 2.504 177.519 174.990 0.042 0.000 1.237 151 C CA 0.715 59.645 59.018 -0.146 0.000 1.722 151 C CB -1.325 26.243 27.740 -0.287 0.000 2.056 151 C HN 0.572 nan 8.230 nan 0.000 0.469 152 F N 1.429 121.399 119.950 0.033 0.000 2.063 152 F HA -0.191 4.336 4.527 -0.000 0.000 0.298 152 F C 2.291 178.182 175.800 0.153 0.000 1.109 152 F CA 1.132 59.144 58.000 0.020 0.000 1.212 152 F CB -1.769 37.233 39.000 0.004 0.000 0.973 152 F HN 0.181 nan 8.300 nan 0.000 0.480 153 L N -0.670 120.755 121.223 0.337 0.000 2.081 153 L HA -0.276 4.064 4.340 -0.000 0.000 0.212 153 L C 2.338 179.383 176.870 0.291 0.000 1.080 153 L CA 1.990 56.994 54.840 0.273 0.000 0.754 153 L CB -1.240 40.923 42.059 0.173 0.000 0.893 153 L HN 0.238 nan 8.230 nan 0.000 0.433 154 T N -0.073 114.634 114.554 0.254 0.000 2.857 154 T HA -0.089 4.261 4.350 -0.000 0.000 0.266 154 T C 1.982 176.888 174.700 0.343 0.000 1.048 154 T CA 0.904 63.172 62.100 0.281 0.000 1.139 154 T CB -0.102 68.868 68.868 0.171 0.000 0.874 154 T HN 0.203 nan 8.240 nan 0.000 0.455 155 L N 0.842 122.254 121.223 0.315 0.000 2.141 155 L HA -0.038 4.302 4.340 -0.000 0.000 0.209 155 L C 2.813 179.792 176.870 0.182 0.000 1.094 155 L CA 1.073 56.057 54.840 0.241 0.000 0.763 155 L CB -0.521 41.639 42.059 0.169 0.000 0.908 155 L HN 0.225 nan 8.230 nan 0.000 0.437 156 R N -0.205 120.423 120.500 0.213 0.000 2.113 156 R HA -0.242 4.098 4.340 -0.000 0.000 0.244 156 R C 2.209 178.531 176.300 0.036 0.000 1.142 156 R CA 1.923 58.128 56.100 0.174 0.000 0.953 156 R CB -0.431 29.943 30.300 0.123 0.000 0.860 156 R HN 0.451 nan 8.270 nan 0.000 0.438 157 H N -0.108 119.046 119.070 0.139 0.000 2.521 157 H HA -0.001 4.555 4.556 -0.000 0.000 0.286 157 H C 1.422 176.802 175.328 0.087 0.000 1.034 157 H CA 1.094 57.200 56.048 0.098 0.000 1.278 157 H CB 0.232 30.046 29.762 0.086 0.000 1.386 157 H HN 0.347 nan 8.280 nan 0.000 0.567 158 K N 0.679 121.195 120.400 0.193 0.000 2.400 158 K HA 0.098 4.418 4.320 -0.000 0.000 0.194 158 K C 0.425 177.073 176.600 0.080 0.000 1.033 158 K CA 0.284 56.645 56.287 0.124 0.000 1.021 158 K CB 0.678 33.240 32.500 0.104 0.000 0.808 158 K HN 0.126 nan 8.250 nan 0.000 0.505 159 R N 0.379 120.926 120.500 0.078 0.000 2.684 159 R HA 0.135 4.475 4.340 -0.000 0.000 0.252 159 R C -2.474 173.865 176.300 0.065 0.000 1.628 159 R CA -1.012 55.122 56.100 0.057 0.000 1.622 159 R CB 1.051 31.372 30.300 0.034 0.000 1.418 159 R HN -0.083 nan 8.270 nan 0.000 0.697 160 P HA -0.104 nan 4.420 nan 0.000 0.226 160 P C 0.536 177.858 177.300 0.037 0.000 1.153 160 P CA 0.922 64.044 63.100 0.037 0.000 0.777 160 P CB 0.318 32.036 31.700 0.030 0.000 0.794 161 K N -0.791 119.636 120.400 0.044 0.000 2.393 161 K HA 0.235 4.555 4.320 -0.000 0.000 0.193 161 K C 0.735 177.368 176.600 0.055 0.000 1.026 161 K CA -0.153 56.158 56.287 0.040 0.000 1.064 161 K CB 0.157 32.681 32.500 0.040 0.000 0.833 161 K HN 0.056 nan 8.250 nan 0.000 0.521 162 A N 1.724 124.593 122.820 0.082 0.000 2.409 162 A HA 0.113 4.433 4.320 -0.000 0.000 0.262 162 A C 0.478 178.159 177.584 0.162 0.000 1.113 162 A CA -0.051 52.045 52.037 0.099 0.000 0.790 162 A CB 0.344 19.374 19.000 0.051 0.000 1.046 162 A HN 0.188 nan 8.150 nan 0.000 0.496 163 K N 1.183 121.605 120.400 0.037 0.000 2.435 163 K HA 0.143 4.463 4.320 -0.000 0.000 0.199 163 K C -0.941 175.572 176.600 -0.146 0.000 1.153 163 K CA 0.400 56.621 56.287 -0.110 0.000 0.974 163 K CB 0.497 32.681 32.500 -0.526 0.000 0.997 163 K HN 0.712 nan 8.250 nan 0.000 0.547 164 Y N 1.054 121.403 120.300 0.082 0.000 2.387 164 Y HA 0.451 5.001 4.550 -0.000 0.000 0.336 164 Y C 0.065 175.898 175.900 -0.111 0.000 1.067 164 Y CA -1.017 57.088 58.100 0.009 0.000 1.114 164 Y CB 1.334 39.797 38.460 0.006 0.000 1.208 164 Y HN -0.180 nan 8.280 nan 0.000 0.458 165 I N 4.336 124.918 120.570 0.021 0.000 2.406 165 I HA 0.364 4.534 4.170 -0.000 0.000 0.290 165 I C -0.717 175.440 176.117 0.066 0.000 0.999 165 I CA -0.616 60.626 61.300 -0.096 0.000 1.124 165 I CB 1.485 39.268 38.000 -0.362 0.000 1.289 165 I HN 0.454 nan 8.210 nan 0.000 0.441 166 I N 5.494 126.126 120.570 0.103 0.000 2.342 166 I HA 0.188 4.358 4.170 -0.000 0.000 0.291 166 I C -1.122 175.164 176.117 0.283 0.000 1.010 166 I CA -0.135 61.257 61.300 0.154 0.000 1.308 166 I CB 0.992 39.032 38.000 0.067 0.000 1.400 166 I HN 0.587 nan 8.210 nan 0.000 0.488 167 W N 10.500 131.846 121.300 0.076 0.000 2.728 167 W HA 0.455 5.115 4.660 -0.000 0.000 0.324 167 W C -2.838 173.735 176.519 0.090 0.000 1.012 167 W CA -2.322 55.085 57.345 0.103 0.000 1.279 167 W CB 1.496 31.050 29.460 0.157 0.000 1.289 167 W HN 0.175 nan 8.180 nan 0.000 0.418 168 P HA 0.005 nan 4.420 nan 0.000 0.265 168 P C -0.025 176.778 177.300 -0.829 0.000 1.222 168 P CA 0.211 63.080 63.100 -0.386 0.000 0.767 168 P CB 0.399 31.944 31.700 -0.258 0.000 0.801 169 R N 4.710 124.817 120.500 -0.655 0.000 2.523 169 R HA 0.124 4.464 4.340 -0.000 0.000 0.281 169 R C -0.356 175.593 176.300 -0.586 0.000 0.969 169 R CA 0.537 56.176 56.100 -0.767 0.000 1.093 169 R CB -0.243 29.982 30.300 -0.125 0.000 0.917 169 R HN 0.530 nan 8.270 nan 0.000 0.408 170 I N 3.579 123.830 120.570 -0.533 0.000 2.610 170 I HA 0.168 4.338 4.170 -0.000 0.000 0.289 170 I C -1.517 174.798 176.117 0.331 0.000 1.163 170 I CA -0.907 60.377 61.300 -0.026 0.000 1.044 170 I CB 2.003 39.964 38.000 -0.065 0.000 1.251 170 I HN 0.634 nan 8.210 nan 0.000 0.424 171 D N 7.023 127.647 120.400 0.373 0.000 2.455 171 D HA 0.233 4.873 4.640 -0.000 0.000 0.234 171 D C -0.498 175.786 176.300 -0.026 0.000 1.224 171 D CA 0.623 54.593 54.000 -0.050 0.000 0.999 171 D CB 0.608 40.990 40.800 -0.696 0.000 1.072 171 D HN 0.463 nan 8.370 nan 0.000 0.514 172 Q N 1.043 120.957 119.800 0.190 0.000 2.331 172 Q HA 0.165 4.505 4.340 -0.000 0.000 0.249 172 Q C -0.117 176.049 176.000 0.277 0.000 0.913 172 Q CA -0.614 55.331 55.803 0.236 0.000 0.874 172 Q CB 1.109 30.059 28.738 0.352 0.000 1.384 172 Q HN -0.017 nan 8.270 nan 0.000 0.427 173 K N 1.360 121.891 120.400 0.218 0.000 2.148 173 K HA -0.102 4.218 4.320 -0.000 0.000 0.204 173 K C 1.426 178.174 176.600 0.246 0.000 1.050 173 K CA 1.375 57.791 56.287 0.215 0.000 0.942 173 K CB 0.134 32.723 32.500 0.148 0.000 0.724 173 K HN 0.612 nan 8.250 nan 0.000 0.446 174 S N 1.006 116.836 115.700 0.216 0.000 2.345 174 S HA -0.153 4.317 4.470 -0.000 0.000 0.220 174 S C 2.422 177.146 174.600 0.206 0.000 1.031 174 S CA 1.446 59.757 58.200 0.186 0.000 0.996 174 S CB -0.412 62.884 63.200 0.161 0.000 0.882 174 S HN 0.591 nan 8.310 nan 0.000 0.445 175 C N 0.409 119.871 119.300 0.271 0.000 2.435 175 C HA 0.116 4.576 4.460 -0.000 0.000 0.279 175 C C 2.286 177.410 174.990 0.222 0.000 1.321 175 C CA 0.458 59.670 59.018 0.324 0.000 1.752 175 C CB -2.093 25.909 27.740 0.436 0.000 1.959 175 C HN 0.603 nan 8.230 nan 0.000 0.500 176 F N 2.652 122.594 119.950 -0.013 0.000 2.075 176 F HA -0.018 4.509 4.527 -0.000 0.000 0.297 176 F C 2.500 178.175 175.800 -0.207 0.000 1.113 176 F CA 1.969 59.757 58.000 -0.353 0.000 1.218 176 F CB -0.419 38.452 39.000 -0.214 0.000 0.984 176 F HN 0.065 nan 8.300 nan 0.000 0.472 177 K N 0.260 120.689 120.400 0.047 0.000 2.283 177 K HA -0.120 4.200 4.320 -0.000 0.000 0.202 177 K C 2.285 178.854 176.600 -0.052 0.000 1.048 177 K CA 1.156 57.425 56.287 -0.030 0.000 0.948 177 K CB -0.431 32.140 32.500 0.119 0.000 0.742 177 K HN 0.447 nan 8.250 nan 0.000 0.458 178 S N 1.162 116.875 115.700 0.022 0.000 2.402 178 S HA -0.198 4.272 4.470 -0.000 0.000 0.233 178 S C 2.018 176.721 174.600 0.172 0.000 1.030 178 S CA 1.205 59.470 58.200 0.108 0.000 1.003 178 S CB -0.250 63.043 63.200 0.154 0.000 0.813 178 S HN 0.226 nan 8.310 nan 0.000 0.477 179 M N 0.573 120.151 119.600 -0.036 0.000 2.156 179 M HA 0.163 4.643 4.480 -0.000 0.000 0.264 179 M C 2.180 178.387 176.300 -0.154 0.000 1.067 179 M CA 1.336 56.502 55.300 -0.224 0.000 1.131 179 M CB -0.459 31.818 32.600 -0.538 0.000 1.368 179 M HN 0.311 nan 8.290 nan 0.000 0.416 180 I N -0.546 119.884 120.570 -0.234 0.000 2.353 180 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 180 I C 2.178 178.256 176.117 -0.065 0.000 1.119 180 I CA 1.116 62.321 61.300 -0.159 0.000 1.417 180 I CB -0.621 37.279 38.000 -0.166 0.000 1.078 180 I HN 0.260 nan 8.210 nan 0.000 0.421 181 T N 0.821 115.361 114.554 -0.022 0.000 2.833 181 T HA -0.092 4.258 4.350 -0.000 0.000 0.269 181 T C 1.911 176.625 174.700 0.022 0.000 1.054 181 T CA 1.355 63.460 62.100 0.007 0.000 1.135 181 T CB -0.179 68.707 68.868 0.030 0.000 0.869 181 T HN 0.470 nan 8.240 nan 0.000 0.466 182 A N 0.311 123.187 122.820 0.093 0.000 2.167 182 A HA 0.475 4.795 4.320 -0.000 0.000 0.214 182 A C 1.868 179.418 177.584 -0.057 0.000 1.151 182 A CA 0.966 53.104 52.037 0.168 0.000 0.735 182 A CB -0.578 18.711 19.000 0.481 0.000 0.802 182 A HN 0.749 nan 8.150 nan 0.000 0.467 183 G N -2.505 106.186 108.800 -0.182 0.000 2.131 183 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.201 183 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.201 183 G C -0.143 174.321 174.900 -0.726 0.000 1.000 183 G CA 0.064 44.901 45.100 -0.438 0.000 0.680 183 G HN 0.331 nan 8.290 nan 0.000 0.514 184 F N -0.234 119.614 119.950 -0.170 0.000 2.613 184 F HA 0.723 5.250 4.527 -0.000 0.000 0.342 184 F C 0.516 176.190 175.800 -0.210 0.000 1.066 184 F CA -1.142 56.729 58.000 -0.215 0.000 1.002 184 F CB 1.438 40.274 39.000 -0.273 0.000 1.319 184 F HN 0.030 nan 8.300 nan 0.000 0.495 185 E N 2.462 122.678 120.200 0.027 0.000 2.092 185 E HA 0.376 4.726 4.350 -0.000 0.000 0.271 185 E C -2.682 173.941 176.600 0.039 0.000 0.919 185 E CA -2.411 54.010 56.400 0.034 0.000 0.760 185 E CB 1.197 30.941 29.700 0.073 0.000 1.106 185 E HN 0.096 nan 8.360 nan 0.000 0.408 186 P HA -0.006 nan 4.420 nan 0.000 0.267 186 P C -1.006 176.352 177.300 0.096 0.000 1.205 186 P CA -0.204 62.794 63.100 -0.170 0.000 0.765 186 P CB 0.835 32.178 31.700 -0.594 0.000 0.828 187 V N 5.235 125.257 119.914 0.181 0.000 2.294 187 V HA 0.108 4.228 4.120 -0.000 0.000 0.272 187 V C 0.208 176.465 176.094 0.272 0.000 1.027 187 V CA -0.675 61.747 62.300 0.203 0.000 0.823 187 V CB 1.400 33.290 31.823 0.112 0.000 1.030 187 V HN 0.248 nan 8.190 nan 0.000 0.457 188 V N 6.424 126.527 119.914 0.315 0.000 2.415 188 V HA 0.242 4.362 4.120 -0.000 0.000 0.267 188 V C 0.279 176.488 176.094 0.192 0.000 1.042 188 V CA -0.205 62.327 62.300 0.387 0.000 1.000 188 V CB 0.689 32.751 31.823 0.398 0.000 1.015 188 V HN 0.530 nan 8.190 nan 0.000 0.478 189 I N 4.985 125.630 120.570 0.125 0.000 2.312 189 I HA 0.320 4.490 4.170 -0.000 0.000 0.291 189 I C 0.733 176.851 176.117 0.003 0.000 1.031 189 I CA -0.649 60.674 61.300 0.039 0.000 1.293 189 I CB 0.703 38.706 38.000 0.005 0.000 1.403 189 I HN 0.581 nan 8.210 nan 0.000 0.484 190 E N 5.210 125.424 120.200 0.023 0.000 2.404 190 E HA 0.118 4.468 4.350 -0.000 0.000 0.261 190 E C -0.040 176.559 176.600 -0.001 0.000 1.074 190 E CA -0.164 56.251 56.400 0.024 0.000 0.917 190 E CB 0.890 30.616 29.700 0.042 0.000 0.965 190 E HN 0.397 nan 8.360 nan 0.000 0.433 191 N N 0.205 118.909 118.700 0.006 0.000 2.408 191 N HA 0.210 4.950 4.740 -0.000 0.000 0.260 191 N C -0.469 175.047 175.510 0.010 0.000 1.242 191 N CA -0.370 52.676 53.050 -0.007 0.000 0.959 191 N CB 1.000 39.484 38.487 -0.004 0.000 1.201 191 N HN 0.082 nan 8.380 nan 0.000 0.511 192 V N 1.645 121.558 119.914 -0.002 0.000 2.435 192 V HA 0.207 4.327 4.120 -0.000 0.000 0.290 192 V C -0.094 176.008 176.094 0.013 0.000 1.030 192 V CA -0.843 61.458 62.300 0.002 0.000 0.881 192 V CB 1.658 33.472 31.823 -0.014 0.000 0.983 192 V HN 0.395 nan 8.190 nan 0.000 0.445 193 L N 5.580 126.814 121.223 0.018 0.000 2.325 193 L HA 0.409 4.749 4.340 -0.000 0.000 0.284 193 L C 0.144 177.019 176.870 0.008 0.000 1.089 193 L CA 0.577 55.430 54.840 0.022 0.000 0.836 193 L CB 0.222 42.277 42.059 -0.006 0.000 1.184 193 L HN 0.691 nan 8.230 nan 0.000 0.444 194 E N 4.882 125.092 120.200 0.017 0.000 2.346 194 E HA 0.521 4.871 4.350 -0.000 0.000 0.239 194 E C 0.584 177.209 176.600 0.041 0.000 0.943 194 E CA 0.073 56.482 56.400 0.015 0.000 0.751 194 E CB 0.803 30.501 29.700 -0.004 0.000 1.241 194 E HN 0.950 nan 8.360 nan 0.000 0.423 195 G N 3.759 112.582 108.800 0.039 0.000 2.559 195 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.282 195 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.282 195 G C 0.512 175.446 174.900 0.058 0.000 1.177 195 G CA 0.333 45.470 45.100 0.061 0.000 0.960 195 G HN 0.533 nan 8.290 nan 0.000 0.540 196 D N 1.930 122.390 120.400 0.100 0.000 2.355 196 D HA 0.204 4.844 4.640 -0.000 0.000 0.206 196 D C 1.217 177.616 176.300 0.164 0.000 1.010 196 D CA 0.664 54.742 54.000 0.129 0.000 0.875 196 D CB 0.184 41.072 40.800 0.148 0.000 0.966 196 D HN 0.635 nan 8.370 nan 0.000 0.512 197 E N 0.273 120.535 120.200 0.104 0.000 2.374 197 E HA 0.343 4.693 4.350 -0.000 0.000 0.260 197 E C -0.167 176.482 176.600 0.082 0.000 1.101 197 E CA -0.224 56.221 56.400 0.075 0.000 0.907 197 E CB 1.492 31.221 29.700 0.049 0.000 1.014 197 E HN 0.006 nan 8.360 nan 0.000 0.427 198 L N 2.674 123.926 121.223 0.049 0.000 2.298 198 L HA 0.453 4.793 4.340 -0.000 0.000 0.284 198 L C 0.083 176.934 176.870 -0.032 0.000 1.013 198 L CA -0.361 54.501 54.840 0.037 0.000 0.824 198 L CB 0.927 43.024 42.059 0.064 0.000 1.221 198 L HN 0.354 nan 8.230 nan 0.000 0.418 199 R N 1.024 121.498 120.500 -0.043 0.000 2.930 199 R HA 0.550 4.890 4.340 -0.000 0.000 0.257 199 R C -0.678 175.576 176.300 -0.075 0.000 1.107 199 R CA -1.067 54.984 56.100 -0.081 0.000 0.999 199 R CB 1.567 31.803 30.300 -0.107 0.000 1.209 199 R HN 0.383 nan 8.270 nan 0.000 0.486 200 T N 1.209 115.711 114.554 -0.088 0.000 2.908 200 T HA -0.063 4.287 4.350 -0.000 0.000 0.301 200 T C 0.027 174.692 174.700 -0.059 0.000 1.019 200 T CA 0.261 62.314 62.100 -0.078 0.000 1.152 200 T CB 0.099 68.922 68.868 -0.074 0.000 0.966 200 T HN 0.355 nan 8.240 nan 0.000 0.540 201 D N 3.210 123.580 120.400 -0.049 0.000 2.483 201 D HA 0.156 4.796 4.640 -0.000 0.000 0.220 201 D C 1.125 177.405 176.300 -0.034 0.000 1.173 201 D CA -0.327 53.652 54.000 -0.035 0.000 0.964 201 D CB -0.055 40.730 40.800 -0.025 0.000 1.046 201 D HN 0.466 nan 8.370 nan 0.000 0.517 202 L N 2.470 123.672 121.223 -0.034 0.000 2.083 202 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 202 L C 2.456 179.313 176.870 -0.022 0.000 1.083 202 L CA 0.829 55.650 54.840 -0.030 0.000 0.752 202 L CB -0.153 41.889 42.059 -0.028 0.000 0.899 202 L HN 0.203 nan 8.230 nan 0.000 0.433 203 K N 0.030 120.419 120.400 -0.018 0.000 2.097 203 K HA -0.069 4.251 4.320 -0.000 0.000 0.205 203 K C 2.183 178.771 176.600 -0.019 0.000 1.050 203 K CA 1.360 57.639 56.287 -0.013 0.000 0.938 203 K CB -0.254 32.240 32.500 -0.010 0.000 0.718 203 K HN 0.294 nan 8.250 nan 0.000 0.442 204 A N 0.993 123.801 122.820 -0.021 0.000 1.930 204 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 204 A C 2.454 180.018 177.584 -0.033 0.000 1.175 204 A CA 1.195 53.218 52.037 -0.023 0.000 0.627 204 A CB -0.504 18.486 19.000 -0.017 0.000 0.815 204 A HN 0.039 nan 8.150 nan 0.000 0.443 205 V N 0.344 120.236 119.914 -0.036 0.000 2.237 205 V HA -0.289 3.831 4.120 -0.000 0.000 0.245 205 V C 2.442 178.491 176.094 -0.075 0.000 1.046 205 V CA 2.322 64.594 62.300 -0.048 0.000 1.007 205 V CB -0.936 30.860 31.823 -0.045 0.000 0.638 205 V HN 0.628 nan 8.190 nan 0.000 0.445 206 E N 0.312 120.475 120.200 -0.061 0.000 2.085 206 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 206 E C 2.339 178.881 176.600 -0.097 0.000 0.994 206 E CA 1.389 57.744 56.400 -0.075 0.000 0.801 206 E CB -0.405 29.296 29.700 0.001 0.000 0.743 206 E HN 0.593 nan 8.360 nan 0.000 0.453 207 A N 1.849 124.633 122.820 -0.061 0.000 1.927 207 A HA -0.252 4.068 4.320 -0.000 0.000 0.220 207 A C 2.018 179.547 177.584 -0.092 0.000 1.185 207 A CA 1.627 53.628 52.037 -0.059 0.000 0.639 207 A CB -0.262 18.714 19.000 -0.040 0.000 0.820 207 A HN 0.004 nan 8.150 nan 0.000 0.451 208 K N -0.522 119.815 120.400 -0.104 0.000 2.116 208 K HA 0.048 4.368 4.320 -0.000 0.000 0.203 208 K C 1.986 178.479 176.600 -0.179 0.000 1.052 208 K CA 1.083 57.293 56.287 -0.128 0.000 0.952 208 K CB -0.965 31.472 32.500 -0.104 0.000 0.729 208 K HN 0.361 nan 8.250 nan 0.000 0.446 209 V N 2.046 121.822 119.914 -0.230 0.000 2.332 209 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 209 V C 2.389 178.278 176.094 -0.343 0.000 1.055 209 V CA 1.813 63.900 62.300 -0.356 0.000 1.038 209 V CB -0.505 30.935 31.823 -0.638 0.000 0.651 209 V HN 0.370 nan 8.190 nan 0.000 0.450 210 Q N -0.364 119.270 119.800 -0.276 0.000 2.049 210 Q HA -0.221 4.119 4.340 -0.000 0.000 0.198 210 Q C 2.382 178.324 176.000 -0.097 0.000 0.971 210 Q CA 1.750 57.463 55.803 -0.151 0.000 0.833 210 Q CB -0.213 28.482 28.738 -0.071 0.000 0.896 210 Q HN 0.782 nan 8.270 nan 0.000 0.434 211 E N 0.701 120.839 120.200 -0.104 0.000 2.110 211 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 211 E C 1.675 178.215 176.600 -0.101 0.000 0.988 211 E CA 0.909 57.256 56.400 -0.088 0.000 0.804 211 E CB 0.083 29.727 29.700 -0.093 0.000 0.745 211 E HN 0.324 nan 8.360 nan 0.000 0.458 212 L N -0.462 120.675 121.223 -0.143 0.000 2.408 212 L HA 0.299 4.639 4.340 -0.000 0.000 0.215 212 L C 0.890 177.720 176.870 -0.067 0.000 1.081 212 L CA 0.255 55.001 54.840 -0.156 0.000 0.840 212 L CB 0.274 42.151 42.059 -0.304 0.000 1.002 212 L HN 0.296 nan 8.230 nan 0.000 0.468 213 G N 0.456 109.207 108.800 -0.081 0.000 3.019 213 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.686 213 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.686 213 G C -2.262 172.620 174.900 -0.031 0.000 1.056 213 G CA -0.706 44.370 45.100 -0.039 0.000 0.774 213 G HN -0.058 nan 8.290 nan 0.000 0.583 214 P HA -0.095 nan 4.420 nan 0.000 0.217 214 P C 1.352 178.673 177.300 0.035 0.000 1.151 214 P CA 1.688 64.789 63.100 0.002 0.000 0.849 214 P CB 0.129 31.892 31.700 0.104 0.000 0.787 215 D N -1.799 118.630 120.400 0.049 0.000 2.218 215 D HA -0.097 4.543 4.640 -0.000 0.000 0.204 215 D C 1.495 177.834 176.300 0.064 0.000 0.976 215 D CA 0.831 54.863 54.000 0.053 0.000 0.853 215 D CB -0.816 40.015 40.800 0.051 0.000 0.939 215 D HN 0.186 nan 8.370 nan 0.000 0.481 216 C N 0.522 119.874 119.300 0.087 0.000 2.618 216 C HA 0.162 4.622 4.460 -0.000 0.000 0.264 216 C C 0.743 175.839 174.990 0.178 0.000 1.334 216 C CA -0.620 58.490 59.018 0.153 0.000 1.731 216 C CB -0.366 27.524 27.740 0.249 0.000 1.852 216 C HN 0.150 nan 8.230 nan 0.000 0.566 217 I N 1.790 122.417 120.570 0.094 0.000 2.325 217 I HA 0.118 4.288 4.170 -0.000 0.000 0.291 217 I C 0.981 177.086 176.117 -0.020 0.000 1.019 217 I CA -0.100 61.232 61.300 0.053 0.000 1.302 217 I CB 0.650 38.655 38.000 0.008 0.000 1.401 217 I HN 0.106 nan 8.210 nan 0.000 0.485 218 L N 7.669 128.819 121.223 -0.123 0.000 2.072 218 L HA -0.005 4.335 4.340 -0.000 0.000 0.205 218 L C 0.737 177.519 176.870 -0.147 0.000 1.079 218 L CA 1.498 56.191 54.840 -0.245 0.000 0.752 218 L CB 0.259 41.887 42.059 -0.718 0.000 0.906 218 L HN 0.932 nan 8.230 nan 0.000 0.436 219 C N -3.547 115.682 119.300 -0.117 0.000 3.231 219 C HA 0.422 4.882 4.460 -0.000 0.000 0.343 219 C C -0.522 174.499 174.990 0.052 0.000 1.349 219 C CA -1.836 57.184 59.018 0.004 0.000 1.209 219 C CB -0.062 27.721 27.740 0.071 0.000 1.475 219 C HN 0.106 nan 8.230 nan 0.000 0.460 220 I N 1.783 122.436 120.570 0.138 0.000 2.385 220 I HA 0.389 4.559 4.170 -0.000 0.000 0.294 220 I C 0.114 176.468 176.117 0.394 0.000 0.988 220 I CA -0.017 61.397 61.300 0.190 0.000 1.265 220 I CB 1.042 39.084 38.000 0.069 0.000 1.388 220 I HN 0.825 nan 8.210 nan 0.000 0.480 221 H N 5.941 125.185 119.070 0.291 0.000 2.718 221 H HA 0.403 4.959 4.556 0.000 0.000 0.295 221 H C -0.761 174.801 175.328 0.390 0.000 1.051 221 H CA -0.644 55.644 56.048 0.399 0.000 1.260 221 H CB 1.028 31.058 29.762 0.447 0.000 1.403 221 H HN 0.694 nan 8.280 nan 0.000 0.488 222 S N 3.616 119.505 115.700 0.314 0.000 2.681 222 S HA 0.551 5.021 4.470 -0.000 0.000 0.299 222 S C -0.306 174.306 174.600 0.020 0.000 1.113 222 S CA -0.701 57.576 58.200 0.130 0.000 1.013 222 S CB 2.413 65.782 63.200 0.282 0.000 1.076 222 S HN 0.488 nan 8.310 nan 0.000 0.534 223 T N 1.486 116.007 114.554 -0.055 0.000 2.876 223 T HA 0.616 4.966 4.350 -0.000 0.000 0.289 223 T C 0.937 175.586 174.700 -0.085 0.000 1.014 223 T CA -0.414 61.646 62.100 -0.067 0.000 0.986 223 T CB 1.782 70.592 68.868 -0.097 0.000 1.021 223 T HN 0.888 nan 8.240 nan 0.000 0.458 224 T N -0.949 113.542 114.554 -0.105 0.000 3.610 224 T HA 0.200 4.550 4.350 -0.000 0.000 0.209 224 T C 1.150 175.702 174.700 -0.247 0.000 0.889 224 T CA 0.003 62.015 62.100 -0.147 0.000 1.469 224 T CB -0.810 67.980 68.868 -0.130 0.000 1.557 224 T HN 0.636 nan 8.240 nan 0.000 0.431 225 S N 2.328 117.798 115.700 -0.384 0.000 2.563 225 S HA 0.418 4.888 4.470 -0.000 0.000 0.294 225 S C 0.468 174.689 174.600 -0.631 0.000 1.279 225 S CA -0.643 57.120 58.200 -0.730 0.000 1.069 225 S CB -1.204 61.163 63.200 -1.389 0.000 0.828 225 S HN 1.301 nan 8.310 nan 0.000 0.497 226 C N 0.961 119.989 119.300 -0.454 0.000 3.249 226 C HA 0.704 5.164 4.460 -0.000 0.000 0.350 226 C C -1.063 173.841 174.990 -0.144 0.000 1.431 226 C CA -1.617 57.278 59.018 -0.204 0.000 1.209 226 C CB -0.380 27.267 27.740 -0.154 0.000 1.546 226 C HN 0.739 nan 8.230 nan 0.000 0.450 227 F N 1.952 121.931 119.950 0.047 0.000 2.412 227 F HA 0.580 5.107 4.527 -0.000 0.000 0.348 227 F C 1.248 177.072 175.800 0.040 0.000 1.102 227 F CA 0.475 58.541 58.000 0.110 0.000 1.196 227 F CB 0.710 39.846 39.000 0.227 0.000 1.144 227 F HN 0.982 nan 8.300 nan 0.000 0.541 228 A N 4.101 127.051 122.820 0.217 0.000 2.466 228 A HA 0.245 4.565 4.320 -0.000 0.000 0.238 228 A C -1.745 175.845 177.584 0.009 0.000 1.074 228 A CA -1.016 51.067 52.037 0.077 0.000 0.774 228 A CB -0.203 18.835 19.000 0.063 0.000 1.015 228 A HN 0.606 nan 8.150 nan 0.000 0.498 229 P HA 0.025 nan 4.420 nan 0.000 0.241 229 P C 0.496 177.746 177.300 -0.083 0.000 1.191 229 P CA 0.137 63.111 63.100 -0.209 0.000 0.771 229 P CB 0.055 31.538 31.700 -0.362 0.000 0.929 230 R N 1.194 121.650 120.500 -0.073 0.000 2.734 230 R HA 0.236 4.576 4.340 -0.000 0.000 0.266 230 R C -0.199 176.037 176.300 -0.105 0.000 1.044 230 R CA 0.266 56.289 56.100 -0.128 0.000 1.128 230 R CB 0.331 30.417 30.300 -0.357 0.000 1.010 230 R HN -0.030 nan 8.270 nan 0.000 0.461 231 V N 0.859 120.710 119.914 -0.104 0.000 3.141 231 V HA 0.603 4.723 4.120 -0.000 0.000 0.312 231 V C -2.658 173.366 176.094 -0.117 0.000 1.157 231 V CA -2.716 59.532 62.300 -0.087 0.000 1.041 231 V CB 1.841 33.643 31.823 -0.034 0.000 1.071 231 V HN 0.689 nan 8.190 nan 0.000 0.441 232 P HA 0.114 nan 4.420 nan 0.000 0.264 232 P C -0.514 176.726 177.300 -0.101 0.000 1.183 232 P CA 0.392 63.423 63.100 -0.115 0.000 0.763 232 P CB 0.104 31.743 31.700 -0.101 0.000 0.807 233 D N 2.624 122.968 120.400 -0.093 0.000 2.419 233 D HA -0.043 4.597 4.640 -0.000 0.000 0.236 233 D C 0.659 176.930 176.300 -0.048 0.000 1.165 233 D CA 0.415 54.370 54.000 -0.074 0.000 0.882 233 D CB 0.532 41.302 40.800 -0.050 0.000 1.201 233 D HN 0.251 nan 8.370 nan 0.000 0.443 234 R N 2.425 122.895 120.500 -0.049 0.000 3.206 234 R HA 0.071 4.411 4.340 -0.000 0.000 0.209 234 R C 1.343 177.645 176.300 0.002 0.000 1.632 234 R CA -0.196 55.882 56.100 -0.037 0.000 1.234 234 R CB -0.134 30.134 30.300 -0.052 0.000 1.270 234 R HN 0.361 nan 8.270 nan 0.000 0.665 235 L N 0.979 122.223 121.223 0.034 0.000 2.042 235 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 235 L C 1.996 178.916 176.870 0.083 0.000 1.076 235 L CA 1.728 56.634 54.840 0.109 0.000 0.749 235 L CB -0.325 41.790 42.059 0.093 0.000 0.893 235 L HN 0.561 nan 8.230 nan 0.000 0.432 236 E N 0.160 120.379 120.200 0.031 0.000 2.023 236 E HA -0.257 4.093 4.350 -0.000 0.000 0.196 236 E C 2.060 178.659 176.600 -0.002 0.000 1.003 236 E CA 1.568 57.975 56.400 0.011 0.000 0.809 236 E CB -0.065 29.636 29.700 0.002 0.000 0.755 236 E HN 0.424 nan 8.360 nan 0.000 0.449 237 E N 0.928 121.121 120.200 -0.012 0.000 2.049 237 E HA -0.190 4.160 4.350 -0.000 0.000 0.198 237 E C 2.141 178.716 176.600 -0.040 0.000 1.007 237 E CA 1.028 57.414 56.400 -0.023 0.000 0.809 237 E CB -0.275 29.409 29.700 -0.027 0.000 0.749 237 E HN 0.192 nan 8.360 nan 0.000 0.450 238 L N 0.062 121.247 121.223 -0.063 0.000 2.083 238 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 238 L C 2.367 179.096 176.870 -0.234 0.000 1.083 238 L CA 1.036 55.779 54.840 -0.162 0.000 0.752 238 L CB -0.536 41.393 42.059 -0.217 0.000 0.899 238 L HN 0.158 nan 8.230 nan 0.000 0.433 239 A N -0.520 122.240 122.820 -0.100 0.000 1.972 239 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 239 A C 2.335 179.910 177.584 -0.016 0.000 1.169 239 A CA 1.735 53.773 52.037 0.003 0.000 0.635 239 A CB -0.608 18.447 19.000 0.092 0.000 0.810 239 A HN 0.214 nan 8.150 nan 0.000 0.446 240 V N -0.060 119.839 119.914 -0.025 0.000 2.346 240 V HA -0.180 3.940 4.120 -0.000 0.000 0.244 240 V C 2.369 178.461 176.094 -0.004 0.000 1.037 240 V CA 1.603 63.894 62.300 -0.016 0.000 1.029 240 V CB -0.596 31.217 31.823 -0.017 0.000 0.663 240 V HN 0.571 nan 8.190 nan 0.000 0.454 241 I N -0.241 120.332 120.570 0.004 0.000 2.145 241 I HA -0.381 3.789 4.170 -0.000 0.000 0.244 241 I C 2.585 178.763 176.117 0.102 0.000 1.075 241 I CA 1.862 63.208 61.300 0.076 0.000 1.332 241 I CB -0.596 37.431 38.000 0.044 0.000 1.033 241 I HN 0.369 nan 8.210 nan 0.000 0.410 242 C N 0.470 119.775 119.300 0.009 0.000 2.446 242 C HA -0.109 4.351 4.460 -0.000 0.000 0.277 242 C C 3.214 178.233 174.990 0.048 0.000 1.275 242 C CA 0.793 59.826 59.018 0.026 0.000 1.727 242 C CB -1.259 26.468 27.740 -0.023 0.000 2.010 242 C HN 0.624 nan 8.230 nan 0.000 0.486 243 A N 1.519 124.353 122.820 0.023 0.000 1.883 243 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 243 A C 1.896 179.475 177.584 -0.009 0.000 1.186 243 A CA 2.223 54.265 52.037 0.009 0.000 0.624 243 A CB -0.647 18.350 19.000 -0.005 0.000 0.822 243 A HN 0.654 nan 8.150 nan 0.000 0.444 244 N N -1.071 117.612 118.700 -0.029 0.000 2.058 244 N HA -0.134 4.606 4.740 -0.000 0.000 0.191 244 N C 1.195 176.610 175.510 -0.158 0.000 1.037 244 N CA 1.616 54.591 53.050 -0.125 0.000 0.848 244 N CB -0.624 37.740 38.487 -0.205 0.000 1.021 244 N HN 0.615 nan 8.380 nan 0.000 0.422 245 Y N 0.555 120.845 120.300 -0.018 0.000 2.471 245 Y HA 0.038 4.588 4.550 -0.000 0.000 0.286 245 Y C 0.152 176.046 175.900 -0.010 0.000 1.188 245 Y CA -0.133 57.959 58.100 -0.014 0.000 1.286 245 Y CB -0.196 38.255 38.460 -0.016 0.000 1.072 245 Y HN 0.055 nan 8.280 nan 0.000 0.517 246 D N 0.513 120.970 120.400 0.096 0.000 2.723 246 D HA -0.219 4.421 4.640 -0.000 0.000 0.236 246 D C -0.751 175.586 176.300 0.060 0.000 1.138 246 D CA 0.467 54.501 54.000 0.057 0.000 0.676 246 D CB -1.239 39.585 40.800 0.040 0.000 1.069 246 D HN 0.323 nan 8.370 nan 0.000 0.430 247 I N -0.042 120.571 120.570 0.072 0.000 2.377 247 I HA 0.404 4.574 4.170 -0.000 0.000 0.293 247 I C -1.859 174.288 176.117 0.050 0.000 0.987 247 I CA -2.273 59.057 61.300 0.051 0.000 1.185 247 I CB 1.729 39.757 38.000 0.046 0.000 1.341 247 I HN -0.130 nan 8.210 nan 0.000 0.455 248 P HA 0.017 nan 4.420 nan 0.000 0.270 248 P C -1.057 176.348 177.300 0.176 0.000 1.223 248 P CA 0.133 63.267 63.100 0.058 0.000 0.785 248 P CB 0.326 32.027 31.700 0.002 0.000 0.923 249 H N 2.284 121.410 119.070 0.093 0.000 2.906 249 H HA 0.356 4.912 4.556 -0.000 0.000 0.324 249 H C -1.094 174.360 175.328 0.211 0.000 0.973 249 H CA -0.766 55.369 56.048 0.145 0.000 1.321 249 H CB 0.552 30.389 29.762 0.125 0.000 1.535 249 H HN 0.172 nan 8.280 nan 0.000 0.518 250 I N 6.352 127.116 120.570 0.324 0.000 2.354 250 I HA 0.160 4.330 4.170 -0.000 0.000 0.292 250 I C -0.151 176.122 176.117 0.261 0.000 0.989 250 I CA -0.682 60.772 61.300 0.257 0.000 1.188 250 I CB 1.568 39.764 38.000 0.326 0.000 1.342 250 I HN 0.347 nan 8.210 nan 0.000 0.457 251 V N 6.515 126.512 119.914 0.138 0.000 2.384 251 V HA 0.281 4.401 4.120 -0.000 0.000 0.287 251 V C 0.402 176.616 176.094 0.200 0.000 1.020 251 V CA -0.874 61.505 62.300 0.131 0.000 0.850 251 V CB 1.697 33.528 31.823 0.013 0.000 0.987 251 V HN 0.654 nan 8.190 nan 0.000 0.436 252 N N 4.167 122.998 118.700 0.218 0.000 2.448 252 N HA 0.051 4.791 4.740 -0.000 0.000 0.250 252 N C 0.201 175.760 175.510 0.082 0.000 1.136 252 N CA 0.168 53.332 53.050 0.189 0.000 0.953 252 N CB 0.056 38.679 38.487 0.226 0.000 1.251 252 N HN 0.638 nan 8.380 nan 0.000 0.502 253 N N 2.675 121.426 118.700 0.086 0.000 2.451 253 N HA 0.232 4.972 4.740 -0.000 0.000 0.264 253 N C 1.125 176.642 175.510 0.012 0.000 1.167 253 N CA -0.032 53.037 53.050 0.032 0.000 0.898 253 N CB 0.093 38.653 38.487 0.122 0.000 1.176 253 N HN 0.508 nan 8.380 nan 0.000 0.507 254 A N 0.557 123.392 122.820 0.026 0.000 1.883 254 A HA -0.255 4.065 4.320 -0.000 0.000 0.222 254 A C 0.884 178.566 177.584 0.164 0.000 1.339 254 A CA 2.220 54.324 52.037 0.111 0.000 0.692 254 A CB -0.996 18.124 19.000 0.201 0.000 0.845 254 A HN 0.622 nan 8.150 nan 0.000 0.467 255 Y N -2.487 117.804 120.300 -0.015 0.000 2.669 255 Y HA 0.641 5.191 4.550 -0.000 0.000 0.302 255 Y C 1.062 176.929 175.900 -0.054 0.000 1.000 255 Y CA -0.558 57.520 58.100 -0.036 0.000 1.222 255 Y CB -0.551 37.869 38.460 -0.067 0.000 1.209 255 Y HN 0.080 nan 8.280 nan 0.000 0.571 256 G N -0.169 108.562 108.800 -0.116 0.000 3.088 256 G HA2 0.042 4.002 3.960 -0.000 0.000 0.217 256 G HA3 0.042 4.002 3.960 -0.000 0.000 0.217 256 G C 0.975 175.840 174.900 -0.060 0.000 1.159 256 G CA 0.414 45.428 45.100 -0.143 0.000 0.760 256 G HN 0.357 nan 8.290 nan 0.000 0.550 257 V N 1.490 121.400 119.914 -0.007 0.000 2.626 257 V HA -0.191 3.929 4.120 -0.000 0.000 0.252 257 V C 2.808 178.891 176.094 -0.019 0.000 1.067 257 V CA 2.064 64.370 62.300 0.009 0.000 1.081 257 V CB -0.220 31.622 31.823 0.032 0.000 0.686 257 V HN 0.709 nan 8.190 nan 0.000 0.468 258 Q N -0.159 119.612 119.800 -0.049 0.000 2.482 258 Q HA 0.018 4.358 4.340 -0.000 0.000 0.209 258 Q C 0.946 176.884 176.000 -0.104 0.000 0.961 258 Q CA 0.662 56.407 55.803 -0.095 0.000 0.945 258 Q CB 0.115 28.796 28.738 -0.095 0.000 1.012 258 Q HN 0.475 nan 8.270 nan 0.000 0.515 259 S N 0.743 116.388 115.700 -0.092 0.000 2.566 259 S HA 0.238 4.708 4.470 -0.000 0.000 0.324 259 S C 0.725 175.275 174.600 -0.083 0.000 1.081 259 S CA -0.296 57.837 58.200 -0.112 0.000 1.105 259 S CB 1.437 64.550 63.200 -0.144 0.000 0.981 259 S HN 0.425 nan 8.310 nan 0.000 0.464 260 S N 5.399 121.056 115.700 -0.071 0.000 2.399 260 S HA -0.079 4.391 4.470 -0.000 0.000 0.231 260 S C 1.727 176.315 174.600 -0.020 0.000 1.022 260 S CA 0.503 58.685 58.200 -0.030 0.000 0.983 260 S CB -0.249 62.940 63.200 -0.018 0.000 0.803 260 S HN 0.686 nan 8.310 nan 0.000 0.480 261 K N 1.012 121.368 120.400 -0.074 0.000 2.002 261 K HA -0.018 4.302 4.320 -0.000 0.000 0.209 261 K C 2.474 179.048 176.600 -0.043 0.000 1.048 261 K CA 1.403 57.639 56.287 -0.085 0.000 0.930 261 K CB -1.138 31.285 32.500 -0.128 0.000 0.714 261 K HN 0.489 nan 8.250 nan 0.000 0.438 262 C N 1.174 120.428 119.300 -0.076 0.000 2.432 262 C HA -0.076 4.384 4.460 -0.000 0.000 0.277 262 C C 2.897 177.850 174.990 -0.061 0.000 1.249 262 C CA 0.576 59.546 59.018 -0.081 0.000 1.725 262 C CB -0.649 27.017 27.740 -0.124 0.000 2.028 262 C HN 0.443 nan 8.230 nan 0.000 0.477 263 M N 0.336 119.903 119.600 -0.054 0.000 2.086 263 M HA -0.136 4.344 4.480 -0.000 0.000 0.261 263 M C 2.009 178.289 176.300 -0.034 0.000 1.067 263 M CA 1.882 57.138 55.300 -0.073 0.000 1.116 263 M CB -1.960 30.604 32.600 -0.060 0.000 1.348 263 M HN 0.652 nan 8.290 nan 0.000 0.407 264 H N 0.436 119.464 119.070 -0.069 0.000 2.352 264 H HA -0.183 4.373 4.556 0.000 0.000 0.299 264 H C 1.945 177.243 175.328 -0.050 0.000 1.097 264 H CA 1.868 57.895 56.048 -0.036 0.000 1.311 264 H CB -0.010 29.741 29.762 -0.018 0.000 1.377 264 H HN 0.194 nan 8.280 nan 0.000 0.504 265 L N 0.506 121.823 121.223 0.158 0.000 2.046 265 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 265 L C 2.142 178.990 176.870 -0.036 0.000 1.077 265 L CA 1.495 56.386 54.840 0.086 0.000 0.747 265 L CB -0.669 41.417 42.059 0.046 0.000 0.896 265 L HN 0.491 nan 8.230 nan 0.000 0.432 266 I N -0.800 119.712 120.570 -0.097 0.000 2.226 266 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 266 I C 2.601 178.628 176.117 -0.151 0.000 1.100 266 I CA 1.471 62.673 61.300 -0.163 0.000 1.374 266 I CB -0.285 37.499 38.000 -0.360 0.000 1.057 266 I HN 0.476 nan 8.210 nan 0.000 0.413 267 Q N 0.285 119.991 119.800 -0.157 0.000 2.124 267 Q HA -0.248 4.092 4.340 -0.000 0.000 0.202 267 Q C 2.282 178.148 176.000 -0.223 0.000 0.977 267 Q CA 1.328 57.035 55.803 -0.161 0.000 0.850 267 Q CB 0.124 28.779 28.738 -0.139 0.000 0.901 267 Q HN 0.428 nan 8.270 nan 0.000 0.429 268 Q N -0.610 119.056 119.800 -0.222 0.000 2.079 268 Q HA -0.097 4.243 4.340 -0.000 0.000 0.200 268 Q C 2.012 177.934 176.000 -0.129 0.000 0.974 268 Q CA 1.552 57.249 55.803 -0.176 0.000 0.840 268 Q CB -0.711 27.956 28.738 -0.117 0.000 0.898 268 Q HN 0.535 nan 8.270 nan 0.000 0.430 269 G N 0.640 109.381 108.800 -0.099 0.000 2.440 269 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 269 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 269 G C 1.509 176.331 174.900 -0.131 0.000 1.154 269 G CA 1.364 46.430 45.100 -0.057 0.000 0.767 269 G HN 0.473 nan 8.290 nan 0.000 0.552 270 A N 0.212 122.854 122.820 -0.297 0.000 2.015 270 A HA 0.053 4.373 4.320 -0.000 0.000 0.219 270 A C 2.293 179.656 177.584 -0.368 0.000 1.163 270 A CA 1.689 53.395 52.037 -0.552 0.000 0.646 270 A CB -0.348 17.773 19.000 -1.465 0.000 0.806 270 A HN 0.390 nan 8.150 nan 0.000 0.448 271 R N -0.840 119.507 120.500 -0.256 0.000 2.119 271 R HA 0.022 4.362 4.340 -0.000 0.000 0.222 271 R C 1.109 177.342 176.300 -0.112 0.000 1.088 271 R CA 1.597 57.595 56.100 -0.170 0.000 0.984 271 R CB 0.038 30.254 30.300 -0.140 0.000 0.884 271 R HN 0.318 nan 8.270 nan 0.000 0.447 272 V N -1.099 118.758 119.914 -0.096 0.000 3.570 272 V HA 0.328 4.448 4.120 -0.000 0.000 0.257 272 V C 0.907 176.973 176.094 -0.047 0.000 1.272 272 V CA 0.716 62.980 62.300 -0.060 0.000 1.079 272 V CB 1.146 32.942 31.823 -0.045 0.000 0.829 272 V HN 0.486 nan 8.190 nan 0.000 0.454 273 G N 0.717 109.489 108.800 -0.047 0.000 3.183 273 G HA2 0.551 4.511 3.960 -0.000 0.000 0.247 273 G HA3 0.551 4.511 3.960 -0.000 0.000 0.247 273 G C -0.799 174.095 174.900 -0.010 0.000 1.211 273 G CA -0.801 44.288 45.100 -0.018 0.000 0.835 273 G HN 0.320 nan 8.290 nan 0.000 0.604 274 R N -0.896 119.633 120.500 0.047 0.000 2.637 274 R HA 0.769 5.109 4.340 -0.000 0.000 0.291 274 R C -1.520 174.902 176.300 0.202 0.000 0.963 274 R CA -0.708 55.441 56.100 0.082 0.000 0.901 274 R CB 1.812 32.158 30.300 0.077 0.000 1.160 274 R HN 0.338 nan 8.270 nan 0.000 0.457 275 I N 3.117 123.802 120.570 0.191 0.000 2.497 275 I HA 0.134 4.304 4.170 -0.000 0.000 0.284 275 I C -0.055 176.284 176.117 0.370 0.000 1.060 275 I CA -0.638 60.817 61.300 0.259 0.000 1.071 275 I CB 2.346 40.504 38.000 0.264 0.000 1.216 275 I HN 0.804 nan 8.210 nan 0.000 0.442 276 D N 5.018 125.586 120.400 0.280 0.000 2.213 276 D HA 0.154 4.794 4.640 -0.000 0.000 0.205 276 D C 0.567 177.134 176.300 0.446 0.000 0.961 276 D CA 0.747 54.919 54.000 0.288 0.000 0.853 276 D CB 0.913 41.760 40.800 0.079 0.000 0.967 276 D HN 0.563 nan 8.370 nan 0.000 0.496 277 A N 0.415 123.436 122.820 0.335 0.000 2.594 277 A HA 0.472 4.792 4.320 -0.000 0.000 0.296 277 A C -1.725 175.971 177.584 0.186 0.000 1.056 277 A CA -0.857 51.288 52.037 0.179 0.000 0.693 277 A CB 0.650 19.712 19.000 0.103 0.000 1.278 277 A HN 0.061 nan 8.150 nan 0.000 0.408 278 F N 0.360 120.270 119.950 -0.067 0.000 2.520 278 F HA 0.819 5.346 4.527 -0.000 0.000 0.322 278 F C -0.708 175.032 175.800 -0.099 0.000 1.103 278 F CA -1.415 56.546 58.000 -0.065 0.000 0.926 278 F CB 1.242 40.209 39.000 -0.055 0.000 1.154 278 F HN 0.303 nan 8.300 nan 0.000 0.453 279 V N 3.193 123.100 119.914 -0.011 0.000 2.547 279 V HA 0.657 4.777 4.120 -0.000 0.000 0.299 279 V C -0.821 175.269 176.094 -0.007 0.000 1.040 279 V CA -0.506 61.730 62.300 -0.107 0.000 0.913 279 V CB 1.589 33.355 31.823 -0.094 0.000 0.992 279 V HN 0.864 nan 8.190 nan 0.000 0.449 280 Q N 1.641 121.417 119.800 -0.041 0.000 2.379 280 Q HA 0.548 4.888 4.340 -0.000 0.000 0.278 280 Q C -0.510 175.510 176.000 0.034 0.000 1.068 280 Q CA -0.425 55.401 55.803 0.038 0.000 0.816 280 Q CB 1.843 30.637 28.738 0.093 0.000 1.387 280 Q HN 0.751 nan 8.270 nan 0.000 0.413 281 S N 1.321 117.072 115.700 0.086 0.000 2.576 281 S HA 0.273 4.743 4.470 -0.000 0.000 0.276 281 S C 0.517 175.200 174.600 0.138 0.000 1.339 281 S CA -0.413 57.839 58.200 0.087 0.000 1.039 281 S CB 0.341 63.606 63.200 0.108 0.000 0.902 281 S HN 0.716 nan 8.310 nan 0.000 0.516 282 L N 2.151 123.431 121.223 0.094 0.000 2.068 282 L HA 0.005 4.345 4.340 -0.000 0.000 0.204 282 L C 2.338 179.340 176.870 0.221 0.000 1.076 282 L CA 1.419 56.340 54.840 0.136 0.000 0.753 282 L CB -0.637 41.404 42.059 -0.030 0.000 0.910 282 L HN 0.827 nan 8.230 nan 0.000 0.439 283 D N 0.003 120.477 120.400 0.122 0.000 2.178 283 D HA -0.221 4.418 4.640 -0.000 0.000 0.202 283 D C 1.743 178.104 176.300 0.101 0.000 0.974 283 D CA 1.271 55.334 54.000 0.105 0.000 0.841 283 D CB -0.244 40.592 40.800 0.061 0.000 0.953 283 D HN 0.211 nan 8.370 nan 0.000 0.478 284 K N -0.559 119.901 120.400 0.099 0.000 2.365 284 K HA 0.110 4.430 4.320 -0.000 0.000 0.197 284 K C 1.179 177.814 176.600 0.059 0.000 1.042 284 K CA 0.416 56.738 56.287 0.058 0.000 0.987 284 K CB 0.219 32.761 32.500 0.070 0.000 0.779 284 K HN 0.136 nan 8.250 nan 0.000 0.484 285 N N -0.828 117.923 118.700 0.086 0.000 2.210 285 N HA 0.103 4.843 4.740 -0.000 0.000 0.203 285 N C 0.144 175.397 175.510 -0.428 0.000 1.175 285 N CA 0.456 53.428 53.050 -0.130 0.000 0.894 285 N CB 0.725 39.123 38.487 -0.148 0.000 1.041 285 N HN 0.070 nan 8.380 nan 0.000 0.506 286 F N 0.036 120.039 119.950 0.088 0.000 2.899 286 F HA 0.399 4.926 4.527 0.000 0.000 0.337 286 F C 0.277 176.113 175.800 0.060 0.000 1.129 286 F CA -0.285 57.761 58.000 0.076 0.000 1.128 286 F CB 0.147 39.130 39.000 -0.028 0.000 1.154 286 F HN -0.268 nan 8.300 nan 0.000 0.531 287 M N 1.270 120.972 119.600 0.169 0.000 2.249 287 M HA -0.174 4.306 4.480 -0.000 0.000 0.198 287 M C -0.624 175.739 176.300 0.104 0.000 0.394 287 M CA 0.358 55.723 55.300 0.108 0.000 0.427 287 M CB -1.562 31.090 32.600 0.087 0.000 1.307 287 M HN 0.042 nan 8.290 nan 0.000 0.924 288 V N -3.670 116.308 119.914 0.107 0.000 3.166 288 V HA 0.885 5.005 4.120 -0.000 0.000 0.317 288 V C -2.348 173.778 176.094 0.054 0.000 1.136 288 V CA -2.259 60.083 62.300 0.070 0.000 1.035 288 V CB 1.269 33.122 31.823 0.051 0.000 1.110 288 V HN 0.024 nan 8.190 nan 0.000 0.450 289 P HA 0.257 nan 4.420 nan 0.000 0.272 289 P C -0.236 177.085 177.300 0.035 0.000 1.223 289 P CA -0.146 62.977 63.100 0.037 0.000 0.784 289 P CB 0.435 32.156 31.700 0.036 0.000 0.923 290 V N 1.553 121.488 119.914 0.035 0.000 3.061 290 V HA 0.247 4.367 4.120 -0.000 0.000 0.306 290 V C 1.653 177.764 176.094 0.028 0.000 1.118 290 V CA 2.021 64.342 62.300 0.034 0.000 1.231 290 V CB -0.243 31.601 31.823 0.035 0.000 0.956 290 V HN 1.047 nan 8.190 nan 0.000 0.499 291 G N 2.216 111.030 108.800 0.024 0.000 2.227 291 G HA2 0.037 3.997 3.960 -0.000 0.000 0.168 291 G HA3 0.037 3.997 3.960 -0.000 0.000 0.168 291 G C 0.200 175.098 174.900 -0.003 0.000 1.006 291 G CA -0.178 44.932 45.100 0.017 0.000 0.684 291 G HN 1.395 nan 8.290 nan 0.000 0.489 292 G N -0.553 108.238 108.800 -0.015 0.000 2.519 292 G HA2 1.007 4.967 3.960 -0.000 0.000 0.307 292 G HA3 1.007 4.967 3.960 -0.000 0.000 0.307 292 G C -0.471 174.393 174.900 -0.060 0.000 1.266 292 G CA 0.241 45.310 45.100 -0.052 0.000 0.970 292 G HN 1.524 nan 8.290 nan 0.000 0.481 293 A N 0.178 122.932 122.820 -0.109 0.000 2.593 293 A HA 0.845 5.165 4.320 -0.000 0.000 0.290 293 A C -1.352 176.091 177.584 -0.234 0.000 1.126 293 A CA -0.656 51.302 52.037 -0.131 0.000 0.695 293 A CB 1.256 20.188 19.000 -0.115 0.000 1.290 293 A HN 0.714 nan 8.150 nan 0.000 0.414 294 I N 0.935 121.352 120.570 -0.256 0.000 2.436 294 I HA 0.386 4.556 4.170 -0.000 0.000 0.289 294 I C -0.978 174.838 176.117 -0.501 0.000 1.010 294 I CA -0.234 60.832 61.300 -0.390 0.000 1.098 294 I CB 1.725 39.549 38.000 -0.293 0.000 1.266 294 I HN 0.452 nan 8.210 nan 0.000 0.434 295 I N 5.730 125.825 120.570 -0.792 0.000 2.315 295 I HA 0.609 4.779 4.170 -0.000 0.000 0.291 295 I C 0.177 175.857 176.117 -0.729 0.000 1.006 295 I CA -0.132 60.706 61.300 -0.769 0.000 1.265 295 I CB 1.444 38.921 38.000 -0.871 0.000 1.387 295 I HN 0.635 nan 8.210 nan 0.000 0.475 296 A N 4.642 126.983 122.820 -0.797 0.000 2.435 296 A HA 0.958 5.278 4.320 -0.000 0.000 0.304 296 A C -0.340 176.715 177.584 -0.883 0.000 1.064 296 A CA -0.427 51.051 52.037 -0.933 0.000 0.727 296 A CB 1.780 19.946 19.000 -1.389 0.000 1.284 296 A HN 0.789 nan 8.150 nan 0.000 0.415 297 G N -1.039 107.436 108.800 -0.542 0.000 2.827 297 G HA2 0.582 4.542 3.960 -0.000 0.000 0.296 297 G HA3 0.582 4.542 3.960 -0.000 0.000 0.296 297 G C -0.855 173.798 174.900 -0.411 0.000 1.362 297 G CA -0.359 44.543 45.100 -0.331 0.000 0.809 297 G HN 0.468 nan 8.290 nan 0.000 0.522 298 F N -0.713 119.354 119.950 0.194 0.000 2.728 298 F HA 0.374 4.901 4.527 -0.000 0.000 0.314 298 F C 0.764 176.640 175.800 0.127 0.000 1.094 298 F CA -0.510 57.583 58.000 0.155 0.000 1.217 298 F CB 0.809 39.895 39.000 0.143 0.000 1.056 298 F HN 0.284 nan 8.300 nan 0.000 0.577 299 N N 0.814 119.684 118.700 0.284 0.000 2.558 299 N HA 0.087 4.827 4.740 -0.000 0.000 0.242 299 N C 0.527 176.138 175.510 0.169 0.000 0.979 299 N CA -0.027 53.156 53.050 0.220 0.000 0.931 299 N CB 0.745 39.375 38.487 0.240 0.000 1.122 299 N HN 0.028 nan 8.380 nan 0.000 0.508 300 D N 1.717 122.184 120.400 0.112 0.000 2.133 300 D HA -0.250 4.390 4.640 -0.000 0.000 0.192 300 D C 1.611 177.948 176.300 0.061 0.000 1.001 300 D CA 1.978 56.016 54.000 0.064 0.000 0.844 300 D CB 0.185 41.013 40.800 0.047 0.000 0.944 300 D HN 0.491 nan 8.370 nan 0.000 0.447 301 S N -1.246 114.507 115.700 0.089 0.000 2.377 301 S HA -0.282 4.188 4.470 -0.000 0.000 0.224 301 S C 1.958 176.637 174.600 0.131 0.000 1.042 301 S CA 1.705 59.962 58.200 0.094 0.000 1.086 301 S CB -0.998 62.268 63.200 0.110 0.000 0.995 301 S HN 0.431 nan 8.310 nan 0.000 0.428 302 F N 2.208 122.178 119.950 0.034 0.000 2.161 302 F HA -0.021 4.506 4.527 -0.000 0.000 0.300 302 F C 1.935 177.757 175.800 0.036 0.000 1.089 302 F CA 1.176 59.200 58.000 0.040 0.000 1.282 302 F CB -0.485 38.551 39.000 0.061 0.000 1.010 302 F HN 0.236 nan 8.300 nan 0.000 0.485 303 I N 0.251 120.744 120.570 -0.128 0.000 2.226 303 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 303 I C 2.316 178.315 176.117 -0.197 0.000 1.100 303 I CA 1.143 62.326 61.300 -0.196 0.000 1.374 303 I CB -1.442 36.530 38.000 -0.047 0.000 1.057 303 I HN 0.240 nan 8.210 nan 0.000 0.413 304 Q N 0.714 120.422 119.800 -0.152 0.000 2.124 304 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 304 Q C 2.111 177.991 176.000 -0.200 0.000 0.977 304 Q CA 1.226 56.913 55.803 -0.193 0.000 0.850 304 Q CB -0.195 28.474 28.738 -0.114 0.000 0.901 304 Q HN 0.573 nan 8.270 nan 0.000 0.429 305 E N 0.198 120.312 120.200 -0.143 0.000 2.058 305 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 305 E C 2.072 178.580 176.600 -0.154 0.000 0.997 305 E CA 1.020 57.359 56.400 -0.102 0.000 0.801 305 E CB -0.156 29.557 29.700 0.022 0.000 0.746 305 E HN 0.344 nan 8.360 nan 0.000 0.450 306 I N 0.522 120.935 120.570 -0.262 0.000 2.286 306 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 306 I C 2.635 178.670 176.117 -0.136 0.000 1.115 306 I CA 0.676 61.875 61.300 -0.168 0.000 1.392 306 I CB -0.289 37.603 38.000 -0.180 0.000 1.065 306 I HN 0.061 nan 8.210 nan 0.000 0.418 307 S N 0.991 116.458 115.700 -0.389 0.000 2.382 307 S HA -0.167 4.303 4.470 -0.000 0.000 0.228 307 S C 1.933 176.349 174.600 -0.307 0.000 1.027 307 S CA 1.419 59.199 58.200 -0.700 0.000 0.991 307 S CB -0.077 62.484 63.200 -1.065 0.000 0.823 307 S HN 0.380 nan 8.310 nan 0.000 0.469 308 K N -0.050 120.223 120.400 -0.211 0.000 2.418 308 K HA 0.141 4.461 4.320 -0.000 0.000 0.195 308 K C 1.678 178.241 176.600 -0.063 0.000 1.035 308 K CA 0.443 56.658 56.287 -0.122 0.000 1.003 308 K CB -0.087 32.346 32.500 -0.112 0.000 0.793 308 K HN 0.316 nan 8.250 nan 0.000 0.494 309 M N 0.215 119.787 119.600 -0.046 0.000 2.492 309 M HA -0.045 4.435 4.480 -0.000 0.000 0.262 309 M C -0.034 176.275 176.300 0.015 0.000 1.090 309 M CA 0.756 56.047 55.300 -0.016 0.000 1.110 309 M CB -0.017 32.590 32.600 0.012 0.000 1.407 309 M HN 0.009 nan 8.290 nan 0.000 0.470 310 Y N 2.578 122.839 120.300 -0.065 0.000 2.402 310 Y HA 0.339 4.889 4.550 -0.000 0.000 0.333 310 Y C -2.233 173.639 175.900 -0.046 0.000 1.076 310 Y CA -2.795 55.280 58.100 -0.042 0.000 1.299 310 Y CB 0.320 38.756 38.460 -0.039 0.000 1.197 310 Y HN 0.095 nan 8.280 nan 0.000 0.517 311 P HA 0.380 nan 4.420 nan 0.000 0.288 311 P C 0.045 177.319 177.300 -0.043 0.000 1.363 311 P CA 0.414 63.429 63.100 -0.143 0.000 0.837 311 P CB 0.889 32.466 31.700 -0.205 0.000 0.981 312 G N 3.324 112.170 108.800 0.077 0.000 2.587 312 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.212 312 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.212 312 G C -0.729 174.281 174.900 0.183 0.000 1.327 312 G CA -0.909 44.249 45.100 0.098 0.000 0.898 312 G HN 0.589 nan 8.290 nan 0.000 0.551 313 R N -0.122 120.455 120.500 0.127 0.000 2.543 313 R HA 0.705 5.045 4.340 -0.000 0.000 0.268 313 R C 0.486 176.859 176.300 0.123 0.000 1.067 313 R CA 0.176 56.328 56.100 0.086 0.000 1.142 313 R CB 1.229 31.557 30.300 0.046 0.000 1.110 313 R HN 1.330 nan 8.270 nan 0.000 0.549 314 A N 0.353 123.175 122.820 0.004 0.000 2.527 314 A HA 0.401 4.721 4.320 -0.000 0.000 0.293 314 A C -0.673 176.884 177.584 -0.045 0.000 1.117 314 A CA -0.622 51.396 52.037 -0.032 0.000 0.723 314 A CB 1.697 20.543 19.000 -0.257 0.000 1.313 314 A HN 0.579 nan 8.150 nan 0.000 0.411 315 S N -0.341 115.337 115.700 -0.036 0.000 2.568 315 S HA 0.356 4.826 4.470 -0.000 0.000 0.282 315 S C 1.052 175.609 174.600 -0.072 0.000 1.338 315 S CA 0.319 58.490 58.200 -0.048 0.000 1.045 315 S CB 0.705 63.887 63.200 -0.031 0.000 0.873 315 S HN 1.799 nan 8.310 nan 0.000 0.516 316 A N 3.735 126.510 122.820 -0.074 0.000 2.308 316 A HA 0.249 4.569 4.320 -0.000 0.000 0.217 316 A C 2.110 179.649 177.584 -0.076 0.000 1.216 316 A CA 0.640 52.619 52.037 -0.097 0.000 0.864 316 A CB -0.615 18.318 19.000 -0.112 0.000 0.902 316 A HN 0.799 nan 8.150 nan 0.000 0.499 317 S N 1.010 116.695 115.700 -0.025 0.000 2.348 317 S HA -0.080 4.390 4.470 -0.000 0.000 0.221 317 S C -0.332 174.267 174.600 -0.002 0.000 1.033 317 S CA 1.880 60.108 58.200 0.047 0.000 1.010 317 S CB -0.684 62.583 63.200 0.111 0.000 0.891 317 S HN 0.426 nan 8.310 nan 0.000 0.442 318 P HA 0.011 nan 4.420 nan 0.000 0.216 318 P C 1.516 178.750 177.300 -0.112 0.000 1.150 318 P CA 1.121 64.184 63.100 -0.062 0.000 0.837 318 P CB -0.117 31.541 31.700 -0.069 0.000 0.786 319 S N -0.521 115.100 115.700 -0.132 0.000 2.355 319 S HA -0.124 4.346 4.470 -0.000 0.000 0.222 319 S C 1.769 176.261 174.600 -0.179 0.000 1.031 319 S CA 0.863 58.960 58.200 -0.172 0.000 0.993 319 S CB -1.203 61.891 63.200 -0.177 0.000 0.859 319 S HN 0.054 nan 8.310 nan 0.000 0.453 320 L N 2.487 123.609 121.223 -0.168 0.000 2.013 320 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 320 L C 1.525 178.320 176.870 -0.125 0.000 1.073 320 L CA 1.947 56.683 54.840 -0.173 0.000 0.753 320 L CB -0.873 41.115 42.059 -0.119 0.000 0.890 320 L HN 0.121 nan 8.230 nan 0.000 0.432 321 D N -1.273 119.077 120.400 -0.083 0.000 2.144 321 D HA -0.169 4.471 4.640 -0.000 0.000 0.199 321 D C 2.316 178.563 176.300 -0.088 0.000 0.984 321 D CA 1.543 55.509 54.000 -0.056 0.000 0.834 321 D CB -0.282 40.503 40.800 -0.024 0.000 0.955 321 D HN 0.334 nan 8.370 nan 0.000 0.465 322 V N 0.380 120.204 119.914 -0.150 0.000 2.591 322 V HA -0.085 4.035 4.120 -0.000 0.000 0.249 322 V C 2.065 178.035 176.094 -0.208 0.000 1.053 322 V CA 0.722 62.892 62.300 -0.217 0.000 1.068 322 V CB -0.108 31.480 31.823 -0.392 0.000 0.689 322 V HN 0.056 nan 8.190 nan 0.000 0.462 323 L N 0.666 121.772 121.223 -0.196 0.000 1.976 323 L HA -0.117 4.223 4.340 -0.000 0.000 0.209 323 L C 2.231 179.000 176.870 -0.168 0.000 1.071 323 L CA 2.408 57.135 54.840 -0.188 0.000 0.746 323 L CB -0.852 41.108 42.059 -0.166 0.000 0.890 323 L HN 0.337 nan 8.230 nan 0.000 0.432 324 I N -0.761 119.731 120.570 -0.130 0.000 2.113 324 I HA -0.422 3.748 4.170 -0.000 0.000 0.242 324 I C 2.292 178.367 176.117 -0.070 0.000 1.064 324 I CA 2.071 63.315 61.300 -0.092 0.000 1.320 324 I CB -0.907 37.049 38.000 -0.074 0.000 1.028 324 I HN 0.355 nan 8.210 nan 0.000 0.406 325 T N 1.322 115.843 114.554 -0.054 0.000 2.595 325 T HA -0.175 4.175 4.350 -0.000 0.000 0.264 325 T C 1.964 176.649 174.700 -0.025 0.000 1.058 325 T CA 1.423 63.518 62.100 -0.009 0.000 1.166 325 T CB -0.463 68.424 68.868 0.031 0.000 0.863 325 T HN 0.230 nan 8.240 nan 0.000 0.415 326 L N 0.453 121.630 121.223 -0.075 0.000 2.042 326 L HA -0.100 4.240 4.340 -0.000 0.000 0.210 326 L C 2.584 179.355 176.870 -0.165 0.000 1.076 326 L CA 1.275 56.053 54.840 -0.103 0.000 0.749 326 L CB -0.617 41.342 42.059 -0.167 0.000 0.893 326 L HN 0.289 nan 8.230 nan 0.000 0.432 327 L N -1.147 119.920 121.223 -0.260 0.000 2.131 327 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 327 L C 2.596 179.329 176.870 -0.229 0.000 1.092 327 L CA 0.952 55.521 54.840 -0.451 0.000 0.759 327 L CB -0.285 41.383 42.059 -0.652 0.000 0.903 327 L HN 0.225 nan 8.230 nan 0.000 0.435 328 S N -0.364 115.293 115.700 -0.072 0.000 2.395 328 S HA -0.003 4.467 4.470 -0.000 0.000 0.225 328 S C 1.913 176.545 174.600 0.054 0.000 1.027 328 S CA 0.741 58.965 58.200 0.040 0.000 0.965 328 S CB 0.034 63.267 63.200 0.055 0.000 0.812 328 S HN 0.279 nan 8.310 nan 0.000 0.482 329 L N 0.787 122.034 121.223 0.039 0.000 2.095 329 L HA 0.189 4.529 4.340 -0.000 0.000 0.204 329 L C 1.339 178.249 176.870 0.067 0.000 1.080 329 L CA 0.540 55.423 54.840 0.072 0.000 0.759 329 L CB -1.055 41.074 42.059 0.116 0.000 0.914 329 L HN 0.509 nan 8.230 nan 0.000 0.439 330 G N -0.882 107.935 108.800 0.028 0.000 2.819 330 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.682 330 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.682 330 G C 0.540 175.479 174.900 0.066 0.000 1.481 330 G CA -0.178 44.939 45.100 0.027 0.000 0.904 330 G HN 0.128 nan 8.290 nan 0.000 0.563 331 S N 0.810 116.543 115.700 0.056 0.000 2.378 331 S HA -0.260 4.210 4.470 -0.000 0.000 0.229 331 S C 2.313 176.976 174.600 0.106 0.000 1.052 331 S CA 2.073 60.325 58.200 0.087 0.000 1.084 331 S CB -0.356 62.882 63.200 0.064 0.000 0.950 331 S HN 0.760 nan 8.310 nan 0.000 0.440 332 N N 1.472 120.218 118.700 0.077 0.000 2.069 332 N HA -0.081 4.659 4.740 -0.000 0.000 0.191 332 N C 1.986 177.534 175.510 0.063 0.000 1.031 332 N CA 1.378 54.465 53.050 0.061 0.000 0.852 332 N CB -1.282 37.235 38.487 0.050 0.000 1.018 332 N HN 0.490 nan 8.380 nan 0.000 0.423 333 G N 0.328 109.175 108.800 0.078 0.000 2.553 333 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.218 333 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.218 333 G C 1.541 176.496 174.900 0.092 0.000 1.195 333 G CA 1.031 46.179 45.100 0.079 0.000 0.779 333 G HN 0.343 nan 8.290 nan 0.000 0.577 334 Y N 1.723 122.025 120.300 0.003 0.000 2.145 334 Y HA -0.089 4.461 4.550 0.000 0.000 0.286 334 Y C 2.926 178.810 175.900 -0.025 0.000 1.145 334 Y CA 2.014 60.105 58.100 -0.015 0.000 1.148 334 Y CB -0.177 38.279 38.460 -0.007 0.000 0.981 334 Y HN 0.111 nan 8.280 nan 0.000 0.507 335 K N 0.213 120.618 120.400 0.009 0.000 2.020 335 K HA -0.299 4.021 4.320 -0.000 0.000 0.212 335 K C 2.210 178.745 176.600 -0.109 0.000 1.050 335 K CA 2.052 58.303 56.287 -0.059 0.000 0.929 335 K CB -0.361 32.148 32.500 0.014 0.000 0.714 335 K HN 0.280 nan 8.250 nan 0.000 0.443 336 K N 1.410 121.772 120.400 -0.063 0.000 2.044 336 K HA -0.172 4.148 4.320 -0.000 0.000 0.210 336 K C 2.225 178.764 176.600 -0.102 0.000 1.049 336 K CA 1.316 57.568 56.287 -0.059 0.000 0.927 336 K CB -0.195 32.290 32.500 -0.026 0.000 0.713 336 K HN 0.055 nan 8.250 nan 0.000 0.443 337 L N 0.892 122.025 121.223 -0.149 0.000 2.043 337 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 337 L C 2.444 179.171 176.870 -0.238 0.000 1.075 337 L CA 1.202 55.927 54.840 -0.191 0.000 0.752 337 L CB -0.362 41.547 42.059 -0.250 0.000 0.891 337 L HN 0.282 nan 8.230 nan 0.000 0.432 338 L N -0.393 120.632 121.223 -0.330 0.000 2.093 338 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 338 L C 2.688 179.468 176.870 -0.150 0.000 1.085 338 L CA 1.297 55.968 54.840 -0.282 0.000 0.755 338 L CB -0.458 41.417 42.059 -0.307 0.000 0.904 338 L HN 0.267 nan 8.230 nan 0.000 0.435 339 K N 0.543 120.875 120.400 -0.113 0.000 2.057 339 K HA -0.177 4.143 4.320 -0.000 0.000 0.206 339 K C 1.844 178.417 176.600 -0.045 0.000 1.050 339 K CA 1.369 57.618 56.287 -0.063 0.000 0.935 339 K CB 0.046 32.518 32.500 -0.046 0.000 0.715 339 K HN 0.335 nan 8.250 nan 0.000 0.439 340 E N 0.232 120.400 120.200 -0.054 0.000 2.204 340 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 340 E C 2.147 178.739 176.600 -0.014 0.000 0.989 340 E CA 0.521 56.902 56.400 -0.033 0.000 0.824 340 E CB -0.010 29.668 29.700 -0.038 0.000 0.756 340 E HN 0.268 nan 8.360 nan 0.000 0.477 341 R N 1.694 122.173 120.500 -0.035 0.000 2.066 341 R HA -0.146 4.194 4.340 -0.000 0.000 0.232 341 R C 1.987 178.315 176.300 0.047 0.000 1.131 341 R CA 1.424 57.519 56.100 -0.007 0.000 0.955 341 R CB 0.060 30.327 30.300 -0.055 0.000 0.851 341 R HN -0.002 nan 8.270 nan 0.000 0.432 342 K N 0.506 120.917 120.400 0.018 0.000 2.001 342 K HA -0.200 4.120 4.320 -0.000 0.000 0.214 342 K C 2.064 178.739 176.600 0.125 0.000 1.050 342 K CA 2.290 58.614 56.287 0.062 0.000 0.934 342 K CB -0.166 32.341 32.500 0.012 0.000 0.718 342 K HN 0.329 nan 8.250 nan 0.000 0.443 343 E N 0.030 120.273 120.200 0.071 0.000 2.130 343 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 343 E C 1.991 178.657 176.600 0.110 0.000 0.998 343 E CA 1.212 57.654 56.400 0.069 0.000 0.806 343 E CB -0.037 29.675 29.700 0.020 0.000 0.738 343 E HN 0.242 nan 8.360 nan 0.000 0.459 344 M N -0.425 119.245 119.600 0.117 0.000 2.254 344 M HA -0.063 4.417 4.480 -0.000 0.000 0.265 344 M C 2.079 178.492 176.300 0.188 0.000 1.066 344 M CA 0.989 56.386 55.300 0.162 0.000 1.123 344 M CB -0.696 31.976 32.600 0.120 0.000 1.388 344 M HN 0.118 nan 8.290 nan 0.000 0.425 345 F N 1.029 121.008 119.950 0.049 0.000 2.186 345 F HA -0.128 4.399 4.527 0.000 0.000 0.299 345 F C 2.320 178.147 175.800 0.045 0.000 1.090 345 F CA 1.314 59.333 58.000 0.031 0.000 1.307 345 F CB -0.152 38.850 39.000 0.003 0.000 1.019 345 F HN 0.063 nan 8.300 nan 0.000 0.489 346 S N -0.270 115.481 115.700 0.085 0.000 2.348 346 S HA -0.232 4.238 4.470 -0.000 0.000 0.221 346 S C 1.719 176.315 174.600 -0.006 0.000 1.033 346 S CA 1.429 59.634 58.200 0.009 0.000 1.010 346 S CB -0.949 62.309 63.200 0.097 0.000 0.891 346 S HN 0.578 nan 8.310 nan 0.000 0.442 347 Y N 2.351 122.620 120.300 -0.052 0.000 2.030 347 Y HA -0.200 4.350 4.550 -0.000 0.000 0.274 347 Y C 2.259 178.122 175.900 -0.062 0.000 1.153 347 Y CA 1.536 59.612 58.100 -0.039 0.000 1.115 347 Y CB -1.030 37.425 38.460 -0.008 0.000 0.969 347 Y HN 0.184 nan 8.280 nan 0.000 0.488 348 L N -0.405 120.745 121.223 -0.122 0.000 2.089 348 L HA -0.254 4.086 4.340 -0.000 0.000 0.213 348 L C 2.606 179.329 176.870 -0.245 0.000 1.079 348 L CA 2.380 57.097 54.840 -0.205 0.000 0.758 348 L CB -1.311 40.686 42.059 -0.103 0.000 0.891 348 L HN 0.365 nan 8.230 nan 0.000 0.433 349 S N -0.501 115.011 115.700 -0.312 0.000 2.335 349 S HA -0.213 4.257 4.470 -0.000 0.000 0.216 349 S C 1.765 176.256 174.600 -0.183 0.000 1.032 349 S CA 1.716 59.736 58.200 -0.300 0.000 1.000 349 S CB -0.472 62.470 63.200 -0.430 0.000 0.928 349 S HN 0.728 nan 8.310 nan 0.000 0.434 350 N N 0.456 119.061 118.700 -0.159 0.000 2.069 350 N HA -0.198 4.542 4.740 -0.000 0.000 0.196 350 N C 1.947 177.378 175.510 -0.132 0.000 1.024 350 N CA 1.560 54.544 53.050 -0.109 0.000 0.869 350 N CB -0.198 38.250 38.487 -0.064 0.000 1.035 350 N HN 0.378 nan 8.380 nan 0.000 0.434 351 Q N 0.549 120.210 119.800 -0.231 0.000 2.135 351 Q HA -0.116 4.224 4.340 -0.000 0.000 0.204 351 Q C 2.181 178.112 176.000 -0.116 0.000 0.981 351 Q CA 0.961 56.631 55.803 -0.222 0.000 0.856 351 Q CB -0.236 28.278 28.738 -0.372 0.000 0.902 351 Q HN 0.547 nan 8.270 nan 0.000 0.425 352 I N 0.700 121.218 120.570 -0.086 0.000 2.252 352 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 352 I C 2.127 178.231 176.117 -0.022 0.000 1.102 352 I CA 0.988 62.272 61.300 -0.028 0.000 1.385 352 I CB -0.804 37.198 38.000 0.002 0.000 1.064 352 I HN 0.217 nan 8.210 nan 0.000 0.414 353 K N 1.524 121.904 120.400 -0.034 0.000 2.000 353 K HA -0.233 4.087 4.320 -0.000 0.000 0.218 353 K C 2.129 178.725 176.600 -0.007 0.000 1.053 353 K CA 1.768 58.046 56.287 -0.016 0.000 0.946 353 K CB -0.297 32.189 32.500 -0.024 0.000 0.723 353 K HN 0.311 nan 8.250 nan 0.000 0.446 354 K N 0.664 121.052 120.400 -0.020 0.000 2.034 354 K HA -0.202 4.118 4.320 -0.000 0.000 0.214 354 K C 2.151 178.760 176.600 0.015 0.000 1.051 354 K CA 1.456 57.739 56.287 -0.008 0.000 0.931 354 K CB -0.378 32.109 32.500 -0.022 0.000 0.715 354 K HN 0.036 nan 8.250 nan 0.000 0.446 355 L N 1.450 122.677 121.223 0.007 0.000 2.079 355 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 355 L C 1.943 178.875 176.870 0.102 0.000 1.081 355 L CA 1.741 56.609 54.840 0.046 0.000 0.752 355 L CB -0.679 41.357 42.059 -0.038 0.000 0.896 355 L HN 0.048 nan 8.230 nan 0.000 0.433 356 S N -0.187 115.547 115.700 0.058 0.000 2.354 356 S HA -0.243 4.227 4.470 -0.000 0.000 0.219 356 S C 1.693 176.348 174.600 0.092 0.000 1.035 356 S CA 1.621 59.866 58.200 0.075 0.000 1.037 356 S CB -0.393 62.835 63.200 0.048 0.000 0.956 356 S HN 0.562 nan 8.310 nan 0.000 0.428 357 E N 1.200 121.433 120.200 0.055 0.000 2.082 357 E HA -0.279 4.071 4.350 -0.000 0.000 0.215 357 E C 2.321 178.940 176.600 0.033 0.000 1.048 357 E CA 1.325 57.745 56.400 0.034 0.000 0.869 357 E CB -0.411 29.298 29.700 0.015 0.000 0.773 357 E HN 0.520 nan 8.360 nan 0.000 0.466 358 A N -0.110 122.735 122.820 0.041 0.000 2.093 358 A HA -0.203 4.117 4.320 -0.000 0.000 0.222 358 A C 1.426 178.918 177.584 -0.153 0.000 1.162 358 A CA 1.565 53.583 52.037 -0.031 0.000 0.655 358 A CB -0.465 18.549 19.000 0.025 0.000 0.805 358 A HN 0.394 nan 8.150 nan 0.000 0.461 359 Y N -2.360 117.932 120.300 -0.014 0.000 2.557 359 Y HA 0.234 4.784 4.550 0.000 0.000 0.247 359 Y C 0.633 176.532 175.900 -0.002 0.000 1.164 359 Y CA -0.041 58.053 58.100 -0.010 0.000 1.218 359 Y CB 0.188 38.639 38.460 -0.014 0.000 1.210 359 Y HN 0.471 nan 8.280 nan 0.000 0.529 360 N N 0.762 119.518 118.700 0.093 0.000 2.815 360 N HA -0.166 4.574 4.740 -0.000 0.000 0.249 360 N C -0.944 174.613 175.510 0.080 0.000 1.114 360 N CA 0.711 53.799 53.050 0.064 0.000 0.717 360 N CB -0.398 38.114 38.487 0.043 0.000 1.074 360 N HN 0.292 nan 8.380 nan 0.000 0.555 361 E N 0.183 120.440 120.200 0.095 0.000 2.370 361 E HA 0.570 4.920 4.350 -0.000 0.000 0.259 361 E C 0.157 176.797 176.600 0.068 0.000 0.947 361 E CA -0.650 55.800 56.400 0.083 0.000 0.809 361 E CB 1.731 31.483 29.700 0.087 0.000 1.300 361 E HN 0.382 nan 8.360 nan 0.000 0.419 362 R N -0.189 120.352 120.500 0.068 0.000 2.740 362 R HA 0.487 4.827 4.340 -0.000 0.000 0.273 362 R C -1.069 175.271 176.300 0.067 0.000 0.998 362 R CA -0.936 55.199 56.100 0.059 0.000 0.900 362 R CB 0.685 31.016 30.300 0.052 0.000 1.223 362 R HN 0.344 nan 8.270 nan 0.000 0.466 363 L N 3.224 124.481 121.223 0.057 0.000 2.363 363 L HA 0.272 4.612 4.340 -0.000 0.000 0.286 363 L C -0.456 176.464 176.870 0.084 0.000 1.106 363 L CA -0.177 54.700 54.840 0.061 0.000 0.859 363 L CB 0.154 42.235 42.059 0.037 0.000 1.223 363 L HN 0.590 nan 8.230 nan 0.000 0.446 364 L N 4.999 126.275 121.223 0.089 0.000 2.615 364 L HA -0.074 4.266 4.340 -0.000 0.000 0.284 364 L C 0.205 177.153 176.870 0.130 0.000 1.237 364 L CA 0.113 55.016 54.840 0.104 0.000 0.905 364 L CB -0.218 41.881 42.059 0.067 0.000 1.149 364 L HN 0.634 nan 8.230 nan 0.000 0.499 365 H N 2.791 121.886 119.070 0.042 0.000 3.015 365 H HA 0.146 4.702 4.556 -0.000 0.000 0.268 365 H C 0.066 175.426 175.328 0.053 0.000 1.113 365 H CA -0.211 55.860 56.048 0.038 0.000 1.479 365 H CB 0.345 30.125 29.762 0.030 0.000 1.493 365 H HN 0.563 nan 8.280 nan 0.000 0.486 366 T N 3.397 117.828 114.554 -0.204 0.000 3.734 366 T HA 0.223 4.573 4.350 -0.000 0.000 0.238 366 T C -2.252 172.339 174.700 -0.182 0.000 1.205 366 T CA -1.458 60.555 62.100 -0.145 0.000 1.606 366 T CB 0.688 69.544 68.868 -0.020 0.000 0.832 366 T HN 0.336 nan 8.240 nan 0.000 0.655 367 P HA -0.073 nan 4.420 nan 0.000 0.221 367 P C 0.779 177.887 177.300 -0.321 0.000 1.145 367 P CA 1.165 64.042 63.100 -0.372 0.000 0.795 367 P CB -0.117 31.252 31.700 -0.551 0.000 0.775 368 H N -3.045 115.951 119.070 -0.123 0.000 2.539 368 H HA 0.119 4.675 4.556 0.000 0.000 0.267 368 H C 0.595 175.853 175.328 -0.117 0.000 0.982 368 H CA 0.009 55.993 56.048 -0.107 0.000 1.146 368 H CB -0.224 29.481 29.762 -0.094 0.000 1.382 368 H HN 0.006 nan 8.280 nan 0.000 0.577 369 N N 1.096 119.780 118.700 -0.027 0.000 2.444 369 N HA 0.079 4.819 4.740 -0.000 0.000 0.262 369 N C -2.190 173.199 175.510 -0.201 0.000 0.974 369 N CA -2.020 50.982 53.050 -0.079 0.000 0.933 369 N CB 1.649 40.123 38.487 -0.023 0.000 1.137 369 N HN 0.019 nan 8.380 nan 0.000 0.498 370 P HA 0.284 nan 4.420 nan 0.000 0.255 370 P C 0.634 177.353 177.300 -0.968 0.000 1.248 370 P CA 0.405 63.114 63.100 -0.652 0.000 0.807 370 P CB 0.809 32.272 31.700 -0.394 0.000 1.150 371 I N -3.115 117.154 120.570 -0.502 0.000 4.046 371 I HA 0.113 4.283 4.170 -0.000 0.000 0.285 371 I C 0.742 176.920 176.117 0.101 0.000 1.183 371 I CA 0.178 61.351 61.300 -0.210 0.000 1.337 371 I CB 0.242 38.206 38.000 -0.061 0.000 1.478 371 I HN -0.236 nan 8.210 nan 0.000 0.452 372 S N 1.588 117.355 115.700 0.111 0.000 2.525 372 S HA 0.741 5.211 4.470 -0.000 0.000 0.290 372 S C -0.682 174.063 174.600 0.242 0.000 1.152 372 S CA -0.441 57.860 58.200 0.168 0.000 1.072 372 S CB 0.785 64.048 63.200 0.105 0.000 1.027 372 S HN 0.087 nan 8.310 nan 0.000 0.500 373 L N 2.674 124.016 121.223 0.197 0.000 2.323 373 L HA 0.901 5.241 4.340 -0.000 0.000 0.265 373 L C -0.320 176.631 176.870 0.134 0.000 1.012 373 L CA -0.918 54.007 54.840 0.142 0.000 0.820 373 L CB 2.057 44.147 42.059 0.052 0.000 1.334 373 L HN 0.741 nan 8.230 nan 0.000 0.427 374 A N 2.610 125.494 122.820 0.108 0.000 2.393 374 A HA 0.789 5.109 4.320 -0.000 0.000 0.306 374 A C -1.065 176.598 177.584 0.132 0.000 1.050 374 A CA -0.457 51.669 52.037 0.148 0.000 0.724 374 A CB 1.895 20.913 19.000 0.029 0.000 1.248 374 A HN 0.728 nan 8.150 nan 0.000 0.424 375 M N 2.493 122.199 119.600 0.175 0.000 2.456 375 M HA 0.463 4.943 4.480 -0.000 0.000 0.324 375 M C 0.341 176.742 176.300 0.167 0.000 1.124 375 M CA -0.384 54.999 55.300 0.138 0.000 0.959 375 M CB 1.873 34.540 32.600 0.112 0.000 1.692 375 M HN 0.909 nan 8.290 nan 0.000 0.444 376 T N 1.890 116.527 114.554 0.139 0.000 2.900 376 T HA 0.372 4.722 4.350 -0.000 0.000 0.307 376 T C 0.151 174.920 174.700 0.115 0.000 1.065 376 T CA -0.542 61.649 62.100 0.151 0.000 1.105 376 T CB 0.523 69.465 68.868 0.124 0.000 0.979 376 T HN 0.726 nan 8.240 nan 0.000 0.544 377 L N 1.238 122.529 121.223 0.113 0.000 3.186 377 L HA 0.284 4.624 4.340 -0.000 0.000 0.317 377 L C 1.634 178.547 176.870 0.070 0.000 1.296 377 L CA -0.480 54.402 54.840 0.071 0.000 0.870 377 L CB 0.247 42.331 42.059 0.043 0.000 1.302 377 L HN 0.738 nan 8.230 nan 0.000 0.590 378 K N 0.058 120.505 120.400 0.079 0.000 2.097 378 K HA -0.083 4.237 4.320 -0.000 0.000 0.205 378 K C 1.914 178.548 176.600 0.056 0.000 1.050 378 K CA 1.783 58.111 56.287 0.069 0.000 0.938 378 K CB 0.024 32.564 32.500 0.067 0.000 0.718 378 K HN 0.432 nan 8.250 nan 0.000 0.442 379 T N -0.557 114.033 114.554 0.059 0.000 3.163 379 T HA 0.058 4.408 4.350 -0.000 0.000 0.260 379 T C 0.725 175.456 174.700 0.051 0.000 1.156 379 T CA 0.205 62.339 62.100 0.057 0.000 1.072 379 T CB -0.217 68.695 68.868 0.074 0.000 0.937 379 T HN -0.051 nan 8.240 nan 0.000 0.528 380 L N 1.774 123.023 121.223 0.044 0.000 2.282 380 L HA 0.528 4.868 4.340 -0.000 0.000 0.288 380 L C 0.266 177.153 176.870 0.028 0.000 1.033 380 L CA -0.535 54.325 54.840 0.034 0.000 0.807 380 L CB 0.985 43.058 42.059 0.024 0.000 1.209 380 L HN 0.285 nan 8.230 nan 0.000 0.423 381 D N 1.561 121.975 120.400 0.024 0.000 2.365 381 D HA 0.460 5.100 4.640 -0.000 0.000 0.237 381 D C 0.734 177.044 176.300 0.016 0.000 1.190 381 D CA 0.311 54.324 54.000 0.021 0.000 0.867 381 D CB 1.290 42.102 40.800 0.019 0.000 1.050 381 D HN 0.823 nan 8.370 nan 0.000 0.491 382 E N -1.026 119.183 120.200 0.015 0.000 2.340 382 E HA 0.141 4.490 4.350 -0.000 0.000 0.194 382 E C 1.879 178.486 176.600 0.011 0.000 0.996 382 E CA 1.250 57.656 56.400 0.010 0.000 0.869 382 E CB -0.934 28.771 29.700 0.007 0.000 0.835 382 E HN 1.057 nan 8.360 nan 0.000 0.493 383 H N -1.287 117.791 119.070 0.013 0.000 2.548 383 H HA 0.561 5.117 4.556 -0.000 0.000 0.265 383 H C 2.245 177.580 175.328 0.012 0.000 0.969 383 H CA 1.804 57.859 56.048 0.013 0.000 1.155 383 H CB -0.183 29.587 29.762 0.015 0.000 1.394 383 H HN 0.672 nan 8.280 nan 0.000 0.570 384 R N -0.630 119.877 120.500 0.012 0.000 2.086 384 R HA 0.297 4.637 4.340 -0.000 0.000 0.194 384 R C 1.973 178.280 176.300 0.011 0.000 1.312 384 R CA 1.331 57.438 56.100 0.012 0.000 1.145 384 R CB -0.934 29.373 30.300 0.013 0.000 1.050 384 R HN 0.662 nan 8.270 nan 0.000 0.479 385 D N -0.757 119.651 120.400 0.012 0.000 2.349 385 D HA 0.358 4.998 4.640 -0.000 0.000 0.214 385 D C 1.225 177.531 176.300 0.010 0.000 1.063 385 D CA 1.550 55.557 54.000 0.011 0.000 0.847 385 D CB -0.312 40.496 40.800 0.013 0.000 0.933 385 D HN 1.180 nan 8.370 nan 0.000 0.513 386 K N -1.315 119.091 120.400 0.009 0.000 3.016 386 K HA -0.029 4.291 4.320 -0.000 0.000 0.262 386 K C 1.633 178.236 176.600 0.004 0.000 1.043 386 K CA 1.744 58.035 56.287 0.006 0.000 0.761 386 K CB -3.056 29.447 32.500 0.005 0.000 1.230 386 K HN 1.673 nan 8.250 nan 0.000 0.485 387 A N -0.349 122.475 122.820 0.007 0.000 2.070 387 A HA 0.211 4.531 4.320 -0.000 0.000 0.220 387 A C 2.445 180.028 177.584 -0.002 0.000 1.159 387 A CA 1.831 53.871 52.037 0.005 0.000 0.656 387 A CB 0.093 19.099 19.000 0.011 0.000 0.800 387 A HN 1.145 nan 8.150 nan 0.000 0.453 388 V N 0.116 120.027 119.914 -0.005 0.000 2.346 388 V HA -0.171 3.949 4.120 -0.000 0.000 0.244 388 V C 2.923 179.001 176.094 -0.027 0.000 1.037 388 V CA 2.250 64.539 62.300 -0.018 0.000 1.029 388 V CB -1.329 30.482 31.823 -0.020 0.000 0.663 388 V HN 0.769 nan 8.190 nan 0.000 0.454 389 T N -1.371 113.170 114.554 -0.022 0.000 2.821 389 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 389 T C 1.975 176.667 174.700 -0.013 0.000 1.046 389 T CA 1.790 63.876 62.100 -0.024 0.000 1.139 389 T CB -0.539 68.318 68.868 -0.018 0.000 0.871 389 T HN 0.538 nan 8.240 nan 0.000 0.454 390 Q N 0.581 120.378 119.800 -0.004 0.000 2.435 390 Q HA 0.423 4.763 4.340 -0.000 0.000 0.207 390 Q C 2.167 178.172 176.000 0.008 0.000 0.956 390 Q CA 1.033 56.839 55.803 0.005 0.000 0.917 390 Q CB -0.765 27.977 28.738 0.007 0.000 0.997 390 Q HN 0.633 nan 8.270 nan 0.000 0.497 391 L N -0.280 120.942 121.223 -0.001 0.000 2.446 391 L HA 0.356 4.696 4.340 -0.000 0.000 0.219 391 L C 2.262 179.138 176.870 0.010 0.000 1.116 391 L CA 1.528 56.367 54.840 -0.002 0.000 0.844 391 L CB -0.333 41.716 42.059 -0.017 0.000 0.970 391 L HN 0.294 nan 8.230 nan 0.000 0.457 392 G N -0.415 108.386 108.800 0.001 0.000 2.484 392 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.215 392 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.215 392 G C 1.519 176.448 174.900 0.048 0.000 1.219 392 G CA 0.921 46.021 45.100 -0.000 0.000 0.791 392 G HN 0.533 nan 8.290 nan 0.000 0.550 393 S N 0.178 115.914 115.700 0.059 0.000 2.447 393 S HA 0.022 4.492 4.470 -0.000 0.000 0.233 393 S C 2.336 177.030 174.600 0.157 0.000 1.006 393 S CA 1.207 59.491 58.200 0.141 0.000 0.957 393 S CB -0.245 63.022 63.200 0.111 0.000 0.773 393 S HN 0.328 nan 8.310 nan 0.000 0.507 394 M N 0.961 120.614 119.600 0.088 0.000 2.086 394 M HA 0.032 4.512 4.480 -0.000 0.000 0.261 394 M C 2.089 178.433 176.300 0.073 0.000 1.067 394 M CA 1.453 56.789 55.300 0.061 0.000 1.116 394 M CB -0.623 31.993 32.600 0.027 0.000 1.348 394 M HN 0.300 nan 8.290 nan 0.000 0.407 395 L N -0.984 120.295 121.223 0.092 0.000 2.191 395 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 395 L C 2.353 179.332 176.870 0.181 0.000 1.103 395 L CA 0.861 55.771 54.840 0.117 0.000 0.769 395 L CB -0.525 41.614 42.059 0.132 0.000 0.908 395 L HN 0.207 nan 8.230 nan 0.000 0.438 396 F N 0.985 120.946 119.950 0.018 0.000 2.074 396 F HA -0.200 4.327 4.527 0.000 0.000 0.293 396 F C 2.837 178.647 175.800 0.015 0.000 1.116 396 F CA 1.860 59.870 58.000 0.017 0.000 1.212 396 F CB -0.857 38.149 39.000 0.010 0.000 0.998 396 F HN 0.144 nan 8.300 nan 0.000 0.471 397 T N -1.330 113.176 114.554 -0.079 0.000 2.849 397 T HA -0.211 4.139 4.350 -0.000 0.000 0.270 397 T C 1.903 176.522 174.700 -0.135 0.000 1.066 397 T CA 1.390 63.378 62.100 -0.187 0.000 1.130 397 T CB -0.608 68.223 68.868 -0.062 0.000 0.864 397 T HN 0.295 nan 8.240 nan 0.000 0.481 398 R N 1.075 121.540 120.500 -0.058 0.000 2.320 398 R HA 0.251 4.591 4.340 -0.000 0.000 0.211 398 R C 0.264 176.547 176.300 -0.028 0.000 0.931 398 R CA -0.015 56.065 56.100 -0.033 0.000 1.071 398 R CB -0.183 30.114 30.300 -0.006 0.000 1.025 398 R HN 0.502 nan 8.270 nan 0.000 0.495 399 Q N -0.302 119.460 119.800 -0.064 0.000 2.461 399 Q HA -0.117 4.223 4.340 -0.000 0.000 0.298 399 Q C -1.324 174.702 176.000 0.042 0.000 1.399 399 Q CA 0.317 56.092 55.803 -0.047 0.000 0.778 399 Q CB -1.425 27.280 28.738 -0.055 0.000 1.130 399 Q HN 0.108 nan 8.270 nan 0.000 0.407 400 V N 1.199 121.176 119.914 0.104 0.000 2.349 400 V HA 0.453 4.573 4.120 -0.000 0.000 0.284 400 V C 0.366 176.563 176.094 0.172 0.000 1.014 400 V CA -0.190 62.204 62.300 0.157 0.000 0.826 400 V CB 1.661 33.619 31.823 0.225 0.000 1.009 400 V HN 0.383 nan 8.190 nan 0.000 0.431 401 S N 2.358 118.133 115.700 0.125 0.000 2.525 401 S HA 0.825 5.295 4.470 -0.000 0.000 0.290 401 S C 0.995 175.617 174.600 0.036 0.000 1.152 401 S CA 0.118 58.386 58.200 0.114 0.000 1.072 401 S CB 1.661 64.931 63.200 0.117 0.000 1.027 401 S HN 1.969 nan 8.310 nan 0.000 0.500 402 G N 0.691 109.504 108.800 0.023 0.000 2.213 402 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.236 402 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.236 402 G C 0.272 175.155 174.900 -0.029 0.000 0.991 402 G CA -0.250 44.840 45.100 -0.017 0.000 0.629 402 G HN 1.650 nan 8.290 nan 0.000 0.517 403 A N 0.944 123.755 122.820 -0.015 0.000 2.437 403 A HA 0.683 5.003 4.320 -0.000 0.000 0.303 403 A C 0.626 178.219 177.584 0.014 0.000 1.324 403 A CA 0.161 52.200 52.037 0.003 0.000 0.983 403 A CB 0.011 19.089 19.000 0.130 0.000 1.142 403 A HN 0.499 nan 8.150 nan 0.000 0.541 404 R N 2.578 123.076 120.500 -0.003 0.000 2.297 404 R HA 0.499 4.839 4.340 -0.000 0.000 0.308 404 R C -1.180 175.047 176.300 -0.120 0.000 1.029 404 R CA -0.243 55.812 56.100 -0.075 0.000 0.929 404 R CB 1.028 31.263 30.300 -0.109 0.000 1.046 404 R HN 0.441 nan 8.270 nan 0.000 0.461 405 V N 5.508 125.326 119.914 -0.160 0.000 2.435 405 V HA 0.313 4.433 4.120 -0.000 0.000 0.290 405 V C -0.580 175.328 176.094 -0.311 0.000 1.030 405 V CA -0.559 61.623 62.300 -0.196 0.000 0.881 405 V CB 1.955 33.710 31.823 -0.113 0.000 0.983 405 V HN 0.501 nan 8.190 nan 0.000 0.445 406 V N 7.809 127.442 119.914 -0.468 0.000 2.325 406 V HA 0.382 4.502 4.120 -0.000 0.000 0.280 406 V C -2.351 173.526 176.094 -0.361 0.000 1.016 406 V CA -1.680 60.280 62.300 -0.568 0.000 0.818 406 V CB 1.343 32.474 31.823 -1.153 0.000 1.019 406 V HN 0.725 nan 8.190 nan 0.000 0.434 407 P HA 0.364 nan 4.420 nan 0.000 0.275 407 P C -0.451 176.825 177.300 -0.040 0.000 1.266 407 P CA -0.464 62.582 63.100 -0.090 0.000 0.793 407 P CB 0.800 32.464 31.700 -0.061 0.000 1.074 408 L N -0.075 121.155 121.223 0.012 0.000 2.350 408 L HA 0.472 4.812 4.340 -0.000 0.000 0.275 408 L C 1.470 178.364 176.870 0.039 0.000 1.099 408 L CA 0.045 54.914 54.840 0.048 0.000 0.808 408 L CB -0.105 41.992 42.059 0.064 0.000 1.149 408 L HN 0.753 nan 8.230 nan 0.000 0.442 409 G N 1.713 110.547 108.800 0.056 0.000 2.160 409 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.251 409 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.251 409 G C 0.316 175.251 174.900 0.058 0.000 1.008 409 G CA 0.146 45.281 45.100 0.057 0.000 0.724 409 G HN 0.536 nan 8.290 nan 0.000 0.514 410 S N 0.353 116.091 115.700 0.063 0.000 2.515 410 S HA 0.473 4.943 4.470 -0.000 0.000 0.285 410 S C 0.752 175.425 174.600 0.122 0.000 1.265 410 S CA 0.349 58.599 58.200 0.083 0.000 1.079 410 S CB 0.426 63.684 63.200 0.097 0.000 0.877 410 S HN 0.389 nan 8.310 nan 0.000 0.493 411 M N 3.369 123.015 119.600 0.077 0.000 2.336 411 M HA 0.395 4.875 4.480 -0.000 0.000 0.342 411 M C -0.379 175.913 176.300 -0.014 0.000 1.128 411 M CA -0.464 54.873 55.300 0.062 0.000 1.016 411 M CB 1.698 34.322 32.600 0.040 0.000 1.665 411 M HN 0.610 nan 8.290 nan 0.000 0.445 412 Q N 1.415 121.160 119.800 -0.091 0.000 2.309 412 Q HA 0.427 4.767 4.340 -0.000 0.000 0.273 412 Q C -1.628 174.258 176.000 -0.190 0.000 1.040 412 Q CA -0.428 55.193 55.803 -0.304 0.000 0.834 412 Q CB 2.407 30.578 28.738 -0.945 0.000 1.345 412 Q HN 0.637 nan 8.270 nan 0.000 0.414 413 T N 2.605 117.080 114.554 -0.132 0.000 2.771 413 T HA 0.606 4.956 4.350 -0.000 0.000 0.281 413 T C -1.041 173.643 174.700 -0.027 0.000 0.982 413 T CA -0.452 61.634 62.100 -0.023 0.000 0.978 413 T CB 0.977 69.845 68.868 0.000 0.000 0.930 413 T HN 0.377 nan 8.240 nan 0.000 0.447 414 V N 3.247 123.211 119.914 0.083 0.000 2.380 414 V HA 0.309 4.429 4.120 -0.000 0.000 0.286 414 V C 0.268 176.555 176.094 0.321 0.000 1.015 414 V CA -0.869 61.499 62.300 0.113 0.000 0.834 414 V CB 1.068 32.884 31.823 -0.012 0.000 1.009 414 V HN 1.117 nan 8.190 nan 0.000 0.428 415 S N 3.648 119.497 115.700 0.247 0.000 3.682 415 S HA -0.196 4.274 4.470 -0.000 0.000 0.354 415 S C 1.477 176.292 174.600 0.360 0.000 1.034 415 S CA 1.421 59.791 58.200 0.284 0.000 1.084 415 S CB -1.364 62.030 63.200 0.323 0.000 0.903 415 S HN 2.197 nan 8.310 nan 0.000 0.470 416 G N -0.920 108.012 108.800 0.220 0.000 2.253 416 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.251 416 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.251 416 G C -0.128 174.782 174.900 0.018 0.000 0.998 416 G CA 0.268 45.421 45.100 0.088 0.000 0.621 416 G HN 0.741 nan 8.290 nan 0.000 0.524 417 Y N 2.320 122.684 120.300 0.107 0.000 2.350 417 Y HA 0.499 5.049 4.550 -0.000 0.000 0.340 417 Y C 1.098 176.974 175.900 -0.040 0.000 1.006 417 Y CA 0.103 58.227 58.100 0.040 0.000 1.166 417 Y CB 1.362 39.908 38.460 0.143 0.000 1.168 417 Y HN 0.208 nan 8.280 nan 0.000 0.502 418 T N 1.167 115.726 114.554 0.009 0.000 2.744 418 T HA 0.506 4.856 4.350 -0.000 0.000 0.291 418 T C -0.696 173.972 174.700 -0.054 0.000 0.957 418 T CA -0.669 61.437 62.100 0.010 0.000 1.002 418 T CB 0.054 68.921 68.868 -0.002 0.000 0.919 418 T HN 0.300 nan 8.240 nan 0.000 0.468 419 F N 2.050 121.979 119.950 -0.036 0.000 2.394 419 F HA 0.484 5.011 4.527 0.000 0.000 0.340 419 F C 1.333 177.177 175.800 0.074 0.000 1.105 419 F CA -1.062 56.972 58.000 0.056 0.000 1.124 419 F CB 1.373 40.459 39.000 0.144 0.000 1.145 419 F HN 0.339 nan 8.300 nan 0.000 0.505 420 R N 1.082 121.726 120.500 0.241 0.000 2.368 420 R HA 0.448 4.788 4.340 -0.000 0.000 0.302 420 R C 0.465 176.893 176.300 0.213 0.000 1.002 420 R CA -0.193 56.015 56.100 0.180 0.000 0.929 420 R CB 1.402 31.768 30.300 0.111 0.000 1.073 420 R HN 0.942 nan 8.270 nan 0.000 0.464 421 G N 3.034 111.938 108.800 0.172 0.000 2.314 421 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.292 421 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.292 421 G C -0.155 174.832 174.900 0.144 0.000 1.059 421 G CA -0.049 45.136 45.100 0.141 0.000 0.982 421 G HN 0.532 nan 8.290 nan 0.000 0.505 422 F N -0.137 119.817 119.950 0.007 0.000 2.545 422 F HA 0.464 4.991 4.527 0.000 0.000 0.348 422 F C 1.787 177.473 175.800 -0.191 0.000 1.163 422 F CA 1.020 58.972 58.000 -0.079 0.000 1.331 422 F CB 0.333 39.276 39.000 -0.096 0.000 1.138 422 F HN 0.418 nan 8.300 nan 0.000 0.602 423 M N 1.328 120.230 119.600 -1.163 0.000 2.966 423 M HA -0.283 4.197 4.480 -0.000 0.000 0.199 423 M C 1.173 176.947 176.300 -0.877 0.000 0.610 423 M CA 1.355 56.050 55.300 -1.008 0.000 0.760 423 M CB -1.817 30.384 32.600 -0.665 0.000 2.724 423 M HN 0.657 nan 8.290 nan 0.000 0.289 424 S N -1.047 114.284 115.700 -0.616 0.000 2.511 424 S HA 0.130 4.600 4.470 -0.000 0.000 0.214 424 S C 0.756 175.113 174.600 -0.406 0.000 0.997 424 S CA 0.548 58.515 58.200 -0.389 0.000 0.908 424 S CB -0.057 63.126 63.200 -0.027 0.000 0.803 424 S HN 0.634 nan 8.310 nan 0.000 0.504 425 H N 1.228 120.275 119.070 -0.038 0.000 3.257 425 H HA -0.122 4.434 4.556 -0.000 0.000 0.222 425 H C 0.213 175.583 175.328 0.069 0.000 1.143 425 H CA 1.174 57.224 56.048 0.003 0.000 1.152 425 H CB -2.830 26.914 29.762 -0.031 0.000 1.188 425 H HN 0.829 nan 8.280 nan 0.000 0.315 426 T N -3.553 111.099 114.554 0.163 0.000 2.786 426 T HA 0.399 4.749 4.350 -0.000 0.000 0.316 426 T C 0.747 175.543 174.700 0.161 0.000 1.503 426 T CA -0.396 61.806 62.100 0.170 0.000 1.019 426 T CB 1.447 70.427 68.868 0.187 0.000 1.415 426 T HN -0.073 nan 8.240 nan 0.000 0.496 427 N N 0.744 119.528 118.700 0.140 0.000 2.216 427 N HA 0.106 4.846 4.740 -0.000 0.000 0.183 427 N C -0.092 175.487 175.510 0.116 0.000 1.017 427 N CA 0.817 53.942 53.050 0.124 0.000 0.861 427 N CB -0.187 38.358 38.487 0.095 0.000 0.986 427 N HN 0.661 nan 8.380 nan 0.000 0.428 428 N N -0.645 118.124 118.700 0.115 0.000 2.707 428 N HA 0.115 4.855 4.740 -0.000 0.000 0.249 428 N C -1.686 173.896 175.510 0.121 0.000 1.299 428 N CA -0.414 52.699 53.050 0.105 0.000 0.769 428 N CB 0.843 39.366 38.487 0.059 0.000 1.236 428 N HN 0.112 nan 8.380 nan 0.000 0.524 429 Y N 2.103 122.439 120.300 0.060 0.000 2.346 429 Y HA 0.262 4.812 4.550 -0.000 0.000 0.330 429 Y C -1.220 174.715 175.900 0.058 0.000 1.178 429 Y CA -1.268 56.868 58.100 0.060 0.000 1.331 429 Y CB 0.844 39.356 38.460 0.087 0.000 1.253 429 Y HN 0.452 nan 8.280 nan 0.000 0.529 430 P HA -0.232 nan 4.420 nan 0.000 0.219 430 P C -0.376 176.940 177.300 0.025 0.000 1.161 430 P CA 2.202 65.171 63.100 -0.219 0.000 0.909 430 P CB -0.053 31.410 31.700 -0.396 0.000 0.793 431 C N -5.250 114.179 119.300 0.215 0.000 3.154 431 C HA 0.864 5.324 4.460 -0.000 0.000 0.312 431 C C -0.161 175.037 174.990 0.347 0.000 1.349 431 C CA -1.386 57.776 59.018 0.242 0.000 1.518 431 C CB 1.068 28.925 27.740 0.196 0.000 1.934 431 C HN 0.334 nan 8.230 nan 0.000 0.462 432 A N 0.893 123.841 122.820 0.214 0.000 2.388 432 A HA 0.698 5.018 4.320 -0.000 0.000 0.257 432 A C -0.619 177.093 177.584 0.214 0.000 1.095 432 A CA -0.037 52.090 52.037 0.151 0.000 0.791 432 A CB -0.087 18.943 19.000 0.049 0.000 1.029 432 A HN 1.852 nan 8.150 nan 0.000 0.489 433 Y N -0.624 119.682 120.300 0.010 0.000 2.644 433 Y HA 0.735 5.285 4.550 -0.000 0.000 0.338 433 Y C -1.269 174.626 175.900 -0.009 0.000 1.119 433 Y CA -1.550 56.554 58.100 0.007 0.000 1.060 433 Y CB 1.493 39.948 38.460 -0.009 0.000 1.294 433 Y HN 0.667 nan 8.280 nan 0.000 0.472 434 L N 2.365 123.676 121.223 0.147 0.000 2.376 434 L HA 0.574 4.914 4.340 -0.000 0.000 0.275 434 L C -1.655 175.322 176.870 0.179 0.000 0.987 434 L CA -0.422 54.460 54.840 0.069 0.000 0.828 434 L CB 1.645 43.754 42.059 0.083 0.000 1.249 434 L HN 0.873 nan 8.230 nan 0.000 0.409 435 N N 3.432 122.208 118.700 0.127 0.000 2.518 435 N HA 0.775 5.515 4.740 -0.000 0.000 0.283 435 N C -1.000 174.554 175.510 0.074 0.000 1.119 435 N CA -0.232 52.924 53.050 0.177 0.000 0.983 435 N CB 1.549 40.178 38.487 0.236 0.000 1.139 435 N HN 0.705 nan 8.380 nan 0.000 0.465 436 A N 0.945 123.786 122.820 0.035 0.000 2.517 436 A HA 0.800 5.120 4.320 -0.000 0.000 0.297 436 A C -1.494 176.060 177.584 -0.050 0.000 1.050 436 A CA -0.565 51.384 52.037 -0.146 0.000 0.694 436 A CB 1.381 20.177 19.000 -0.338 0.000 1.277 436 A HN 0.656 nan 8.150 nan 0.000 0.400 437 A N 0.539 123.313 122.820 -0.077 0.000 2.454 437 A HA 0.815 5.135 4.320 -0.000 0.000 0.302 437 A C -0.126 177.470 177.584 0.019 0.000 1.079 437 A CA 0.008 52.056 52.037 0.019 0.000 0.731 437 A CB 1.557 20.553 19.000 -0.007 0.000 1.299 437 A HN 1.848 nan 8.150 nan 0.000 0.413 438 S N 1.309 117.088 115.700 0.132 0.000 2.695 438 S HA 0.564 5.034 4.470 -0.000 0.000 0.275 438 S C 0.179 174.812 174.600 0.055 0.000 1.203 438 S CA 0.128 58.398 58.200 0.116 0.000 1.061 438 S CB -0.726 62.623 63.200 0.248 0.000 1.152 438 S HN 1.566 nan 8.310 nan 0.000 0.495 439 A N 4.543 127.362 122.820 -0.002 0.000 2.293 439 A HA 0.589 4.909 4.320 -0.000 0.000 0.302 439 A C 0.326 177.892 177.584 -0.031 0.000 1.119 439 A CA -0.843 51.177 52.037 -0.029 0.000 0.823 439 A CB 0.336 19.288 19.000 -0.080 0.000 1.097 439 A HN 0.926 nan 8.150 nan 0.000 0.491 440 I N 0.916 121.458 120.570 -0.047 0.000 2.845 440 I HA 0.226 4.396 4.170 -0.000 0.000 0.296 440 I C 1.354 177.446 176.117 -0.042 0.000 1.216 440 I CA 2.134 63.393 61.300 -0.068 0.000 1.438 440 I CB 0.422 38.355 38.000 -0.110 0.000 1.342 440 I HN 1.261 nan 8.210 nan 0.000 0.577 441 G N 5.583 114.359 108.800 -0.039 0.000 2.195 441 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.246 441 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.246 441 G C 0.417 175.314 174.900 -0.005 0.000 0.984 441 G CA 0.158 45.248 45.100 -0.016 0.000 0.633 441 G HN 0.591 nan 8.290 nan 0.000 0.525 442 M N 1.134 120.732 119.600 -0.004 0.000 2.228 442 M HA 0.397 4.877 4.480 -0.000 0.000 0.351 442 M C 0.125 176.437 176.300 0.020 0.000 1.233 442 M CA 0.264 55.571 55.300 0.011 0.000 1.129 442 M CB 0.423 33.032 32.600 0.016 0.000 1.604 442 M HN -0.016 nan 8.290 nan 0.000 0.457 443 K N 3.809 124.226 120.400 0.029 0.000 2.221 443 K HA 0.257 4.577 4.320 -0.000 0.000 0.243 443 K C 0.400 177.031 176.600 0.051 0.000 0.968 443 K CA -0.504 55.799 56.287 0.027 0.000 0.846 443 K CB 1.552 34.064 32.500 0.020 0.000 1.141 443 K HN 0.824 nan 8.250 nan 0.000 0.434 444 M N 1.267 120.884 119.600 0.029 0.000 2.082 444 M HA -0.294 4.186 4.480 -0.000 0.000 0.258 444 M C 2.036 178.405 176.300 0.115 0.000 1.069 444 M CA 1.921 57.251 55.300 0.051 0.000 1.102 444 M CB -0.099 32.455 32.600 -0.077 0.000 1.336 444 M HN 0.641 nan 8.290 nan 0.000 0.404 445 Q N -0.029 119.813 119.800 0.070 0.000 2.268 445 Q HA -0.274 4.066 4.340 -0.000 0.000 0.210 445 Q C 1.241 177.300 176.000 0.098 0.000 0.988 445 Q CA 2.129 57.977 55.803 0.077 0.000 0.883 445 Q CB -0.300 28.468 28.738 0.049 0.000 0.911 445 Q HN 0.618 nan 8.270 nan 0.000 0.430 446 D N -0.485 119.973 120.400 0.097 0.000 2.097 446 D HA -0.120 4.520 4.640 -0.000 0.000 0.197 446 D C 1.985 178.374 176.300 0.149 0.000 0.984 446 D CA 1.322 55.381 54.000 0.099 0.000 0.826 446 D CB 0.054 40.893 40.800 0.065 0.000 0.973 446 D HN 0.167 nan 8.370 nan 0.000 0.460 447 V N 1.817 121.838 119.914 0.179 0.000 2.270 447 V HA -0.207 3.913 4.120 -0.000 0.000 0.245 447 V C 1.996 178.214 176.094 0.205 0.000 1.043 447 V CA 1.671 64.098 62.300 0.212 0.000 1.014 447 V CB -0.447 31.509 31.823 0.220 0.000 0.645 447 V HN 0.047 nan 8.190 nan 0.000 0.447 448 D N 0.204 120.723 120.400 0.198 0.000 2.116 448 D HA -0.185 4.455 4.640 -0.000 0.000 0.193 448 D C 2.157 178.514 176.300 0.095 0.000 0.998 448 D CA 1.363 55.446 54.000 0.139 0.000 0.836 448 D CB -0.381 40.507 40.800 0.147 0.000 0.951 448 D HN 0.316 nan 8.370 nan 0.000 0.449 449 L N -0.233 121.057 121.223 0.110 0.000 2.079 449 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 449 L C 2.359 179.296 176.870 0.111 0.000 1.081 449 L CA 0.815 55.711 54.840 0.092 0.000 0.752 449 L CB -0.290 41.825 42.059 0.093 0.000 0.896 449 L HN -0.008 nan 8.230 nan 0.000 0.433 450 F N 0.422 120.378 119.950 0.010 0.000 2.084 450 F HA -0.235 4.292 4.527 0.000 0.000 0.296 450 F C 2.343 178.131 175.800 -0.020 0.000 1.111 450 F CA 1.423 59.421 58.000 -0.003 0.000 1.224 450 F CB -0.208 38.790 39.000 -0.003 0.000 0.991 450 F HN -0.134 nan 8.300 nan 0.000 0.471 451 I N 1.026 121.466 120.570 -0.215 0.000 2.163 451 I HA -0.322 3.848 4.170 -0.000 0.000 0.243 451 I C 2.468 178.440 176.117 -0.241 0.000 1.085 451 I CA 1.704 62.815 61.300 -0.315 0.000 1.347 451 I CB -1.429 36.493 38.000 -0.130 0.000 1.044 451 I HN 0.268 nan 8.210 nan 0.000 0.408 452 K N 1.150 121.479 120.400 -0.119 0.000 1.991 452 K HA -0.187 4.133 4.320 -0.000 0.000 0.212 452 K C 2.251 178.787 176.600 -0.108 0.000 1.049 452 K CA 1.612 57.852 56.287 -0.079 0.000 0.932 452 K CB -0.087 32.398 32.500 -0.025 0.000 0.717 452 K HN 0.215 nan 8.250 nan 0.000 0.441 453 R N 0.319 120.754 120.500 -0.108 0.000 2.193 453 R HA -0.121 4.219 4.340 -0.000 0.000 0.229 453 R C 2.286 178.490 176.300 -0.161 0.000 1.110 453 R CA 0.853 56.896 56.100 -0.094 0.000 0.988 453 R CB -0.268 30.011 30.300 -0.035 0.000 0.871 453 R HN 0.231 nan 8.270 nan 0.000 0.458 454 L N 1.131 122.168 121.223 -0.309 0.000 2.095 454 L HA -0.073 4.267 4.340 -0.000 0.000 0.204 454 L C 1.801 178.485 176.870 -0.309 0.000 1.080 454 L CA 1.848 56.463 54.840 -0.375 0.000 0.759 454 L CB -0.559 41.093 42.059 -0.678 0.000 0.914 454 L HN -0.028 nan 8.230 nan 0.000 0.439 455 D N -0.154 120.091 120.400 -0.259 0.000 2.104 455 D HA -0.276 4.364 4.640 -0.000 0.000 0.194 455 D C 2.380 178.640 176.300 -0.067 0.000 0.994 455 D CA 1.451 55.360 54.000 -0.152 0.000 0.830 455 D CB -0.048 40.729 40.800 -0.039 0.000 0.959 455 D HN 0.332 nan 8.370 nan 0.000 0.452 456 R N -0.454 120.008 120.500 -0.063 0.000 2.081 456 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 456 R C 2.516 178.793 176.300 -0.038 0.000 1.131 456 R CA 1.472 57.555 56.100 -0.028 0.000 0.960 456 R CB -0.670 29.613 30.300 -0.028 0.000 0.856 456 R HN 0.234 nan 8.270 nan 0.000 0.436 457 C N 0.424 119.676 119.300 -0.080 0.000 2.425 457 C HA -0.048 4.412 4.460 -0.000 0.000 0.277 457 C C 2.536 177.478 174.990 -0.080 0.000 1.280 457 C CA 0.625 59.599 59.018 -0.074 0.000 1.744 457 C CB -0.816 26.869 27.740 -0.092 0.000 1.989 457 C HN 0.509 nan 8.230 nan 0.000 0.491 458 L N -0.050 121.082 121.223 -0.151 0.000 2.068 458 L HA -0.087 4.253 4.340 -0.000 0.000 0.204 458 L C 2.616 179.533 176.870 0.078 0.000 1.076 458 L CA 1.323 56.069 54.840 -0.158 0.000 0.753 458 L CB -0.646 41.005 42.059 -0.680 0.000 0.910 458 L HN 0.270 nan 8.230 nan 0.000 0.439 459 K N 0.308 120.801 120.400 0.155 0.000 2.034 459 K HA -0.268 4.052 4.320 -0.000 0.000 0.214 459 K C 2.184 178.831 176.600 0.079 0.000 1.051 459 K CA 1.786 58.169 56.287 0.160 0.000 0.931 459 K CB -0.393 32.177 32.500 0.117 0.000 0.715 459 K HN 0.318 nan 8.250 nan 0.000 0.446 460 A N 0.868 123.713 122.820 0.042 0.000 1.917 460 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 460 A C 2.336 179.936 177.584 0.026 0.000 1.182 460 A CA 1.982 54.034 52.037 0.024 0.000 0.633 460 A CB -0.770 18.235 19.000 0.009 0.000 0.819 460 A HN 0.133 nan 8.150 nan 0.000 0.448 461 V N -0.322 119.610 119.914 0.029 0.000 2.515 461 V HA -0.253 3.867 4.120 -0.000 0.000 0.250 461 V C 2.450 178.567 176.094 0.037 0.000 1.058 461 V CA 2.010 64.327 62.300 0.028 0.000 1.064 461 V CB -0.947 30.889 31.823 0.022 0.000 0.675 461 V HN 0.515 nan 8.190 nan 0.000 0.461 462 R N 0.523 121.056 120.500 0.055 0.000 2.139 462 R HA -0.122 4.218 4.340 -0.000 0.000 0.243 462 R C 0.925 177.242 176.300 0.029 0.000 1.145 462 R CA 1.117 57.245 56.100 0.048 0.000 0.976 462 R CB -0.129 30.203 30.300 0.054 0.000 0.866 462 R HN 0.578 nan 8.270 nan 0.000 0.449 463 K N 0.000 120.415 120.400 0.026 0.000 2.780 463 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 463 K CA 0.000 56.297 56.287 0.017 0.000 0.838 463 K CB 0.000 32.509 32.500 0.015 0.000 1.064 463 K HN 0.000 nan 8.250 nan 0.000 0.543