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 3hg5_1_B DATA FIRST_RESID 32 DATA SEQUENCE LDNGLARTPT MGWLHWERFM cNLDcQEEPD ScISEKLFME MAELMVSEGW DATA SEQUENCE KDAGYEYLCI DDcWMAPQRD SEGRLQADPQ RFPHGIRQLA NYVHSKGLKL DATA SEQUENCE GIYADVGNKT cAGFPGSFGY YDIDAQTFAD WGVDLLKFDG cYCDSLENLA DATA SEQUENCE DGYKHMSLAL NRTGRSIVYS cEWPLYMWPF QKPNYTEIRQ YcNHWRNFAD DATA SEQUENCE IDDSWKSIKS ILDWTSFNQE RIVDVAGPGG WNDPDMLVIG NFGLSWNQQV DATA SEQUENCE TQMALWAIMA APLFMSNDLR HISPQAKALL QDKDVIAINQ DPLGKQGYQL DATA SEQUENCE RQGDNFEVWE RPLSGLAWAV AMINRQEIGG PRSYTIAVAS LGKGVAcNPA DATA SEQUENCE cFITQLLPVK RKLGFYEWTS RLRSHINPTG TVLLQLENTM Q 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 32 L HA 0.000 nan 4.340 nan 0.000 0.249 32 L C 0.000 176.905 176.870 0.058 0.000 1.165 32 L CA 0.000 54.902 54.840 0.103 0.000 0.813 32 L CB 0.000 42.170 42.059 0.186 0.000 0.961 33 D N 2.133 122.546 120.400 0.021 0.000 2.896 33 D HA 0.278 4.918 4.640 0.000 0.000 0.240 33 D C 0.517 176.834 176.300 0.029 0.000 1.193 33 D CA 0.201 54.210 54.000 0.015 0.000 0.983 33 D CB 0.193 40.986 40.800 -0.012 0.000 1.074 33 D HN 0.571 nan 8.370 nan 0.000 0.496 34 N N 0.310 119.043 118.700 0.056 0.000 2.203 34 N HA 0.131 4.872 4.740 0.000 0.000 0.207 34 N C 1.368 176.920 175.510 0.071 0.000 1.130 34 N CA 0.235 53.323 53.050 0.062 0.000 0.861 34 N CB 0.371 38.906 38.487 0.080 0.000 1.005 34 N HN 0.172 nan 8.380 nan 0.000 0.507 35 G N 0.115 108.957 108.800 0.070 0.000 2.162 35 G HA2 -0.259 3.701 3.960 0.000 0.000 0.260 35 G HA3 -0.259 3.701 3.960 0.000 0.000 0.260 35 G C -0.348 174.616 174.900 0.107 0.000 0.976 35 G CA 0.644 45.790 45.100 0.077 0.000 0.655 35 G HN 0.350 nan 8.290 nan 0.000 0.533 36 L N -1.014 120.286 121.223 0.128 0.000 2.331 36 L HA 0.708 5.048 4.340 0.000 0.000 0.268 36 L C 1.582 178.576 176.870 0.206 0.000 1.015 36 L CA -0.628 54.314 54.840 0.170 0.000 0.807 36 L CB 1.509 43.677 42.059 0.182 0.000 1.293 36 L HN 1.144 nan 8.230 nan 0.000 0.451 37 A N 0.807 123.778 122.820 0.252 0.000 2.640 37 A HA -0.190 4.130 4.320 0.000 0.000 0.300 37 A C 1.470 179.330 177.584 0.459 0.000 1.499 37 A CA 0.539 52.795 52.037 0.365 0.000 0.759 37 A CB -1.138 18.154 19.000 0.485 0.000 1.048 37 A HN 0.750 nan 8.150 nan 0.000 0.450 38 R N 0.063 120.748 120.500 0.309 0.000 2.148 38 R HA -0.017 4.323 4.340 0.000 0.000 0.223 38 R C 1.265 177.824 176.300 0.432 0.000 1.088 38 R CA 1.596 57.874 56.100 0.297 0.000 0.985 38 R CB -1.041 29.363 30.300 0.174 0.000 0.880 38 R HN 1.141 nan 8.270 nan 0.000 0.451 39 T N -1.650 113.076 114.554 0.287 0.000 2.932 39 T HA 0.551 4.901 4.350 0.000 0.000 0.289 39 T C -2.901 171.636 174.700 -0.273 0.000 1.039 39 T CA -2.680 59.438 62.100 0.031 0.000 1.024 39 T CB 2.771 71.594 68.868 -0.074 0.000 1.090 39 T HN -0.242 nan 8.240 nan 0.000 0.496 40 P HA 0.173 nan 4.420 nan 0.000 0.265 40 P C -0.058 176.909 177.300 -0.554 0.000 1.193 40 P CA -0.034 62.383 63.100 -1.139 0.000 0.765 40 P CB -0.039 30.974 31.700 -1.144 0.000 0.823 41 T N 4.324 118.593 114.554 -0.474 0.000 2.928 41 T HA 0.211 4.561 4.350 0.000 0.000 0.305 41 T C 0.441 174.756 174.700 -0.641 0.000 1.035 41 T CA 0.358 62.207 62.100 -0.418 0.000 1.145 41 T CB -0.191 68.498 68.868 -0.299 0.000 0.963 41 T HN 0.287 nan 8.240 nan 0.000 0.545 42 M N 2.340 121.713 119.600 -0.378 0.000 2.321 42 M HA 0.619 5.100 4.480 0.000 0.000 0.315 42 M C 0.550 176.874 176.300 0.041 0.000 1.052 42 M CA -0.388 54.721 55.300 -0.318 0.000 0.936 42 M CB 2.308 34.699 32.600 -0.349 0.000 1.639 42 M HN 0.926 nan 8.290 nan 0.000 0.433 43 G N 1.636 110.572 108.800 0.228 0.000 2.435 43 G HA2 0.380 4.340 3.960 0.000 0.000 0.228 43 G HA3 0.380 4.340 3.960 0.000 0.000 0.228 43 G C -2.893 172.403 174.900 0.659 0.000 1.198 43 G CA -0.625 44.831 45.100 0.594 0.000 0.948 43 G HN 0.712 nan 8.290 nan 0.000 0.487 44 W N -0.115 121.463 121.300 0.464 0.000 2.998 44 W HA 0.756 5.416 4.660 0.000 0.000 0.335 44 W C -1.914 174.801 176.519 0.327 0.000 1.110 44 W CA -0.900 56.611 57.345 0.278 0.000 1.230 44 W CB 2.053 31.563 29.460 0.083 0.000 1.405 44 W HN 0.562 nan 8.180 nan 0.000 0.493 45 L N 6.337 127.337 121.223 -0.373 0.000 2.436 45 L HA 0.315 4.655 4.340 0.000 0.000 0.268 45 L C 1.189 177.590 176.870 -0.781 0.000 0.974 45 L CA -0.507 54.127 54.840 -0.344 0.000 0.826 45 L CB 1.296 43.231 42.059 -0.207 0.000 1.291 45 L HN 0.736 nan 8.230 nan 0.000 0.406 46 H N 3.493 122.290 119.070 -0.456 0.000 2.524 46 H HA -0.112 4.444 4.556 0.000 0.000 0.282 46 H C 1.223 176.569 175.328 0.030 0.000 1.016 46 H CA 0.927 56.779 56.048 -0.327 0.000 1.270 46 H CB 0.006 29.847 29.762 0.132 0.000 1.394 46 H HN 0.836 nan 8.280 nan 0.000 0.568 47 W N 2.533 123.598 121.300 -0.391 0.000 2.332 47 W HA -0.192 4.468 4.660 0.000 0.000 0.321 47 W C 2.186 178.686 176.519 -0.031 0.000 1.219 47 W CA 1.826 59.023 57.345 -0.246 0.000 1.277 47 W CB -0.086 29.220 29.460 -0.258 0.000 1.161 47 W HN 0.277 nan 8.180 nan 0.000 0.476 48 E N 0.839 120.990 120.200 -0.081 0.000 2.077 48 E HA -0.264 4.086 4.350 0.000 0.000 0.193 48 E C 2.143 178.607 176.600 -0.227 0.000 0.989 48 E CA 1.564 57.875 56.400 -0.149 0.000 0.800 48 E CB -0.292 29.392 29.700 -0.026 0.000 0.746 48 E HN 0.117 nan 8.360 nan 0.000 0.452 49 R N -1.035 119.345 120.500 -0.200 0.000 2.127 49 R HA 0.021 4.361 4.340 0.000 0.000 0.217 49 R C 1.757 177.731 176.300 -0.543 0.000 1.074 49 R CA 1.103 56.996 56.100 -0.345 0.000 0.991 49 R CB -0.309 29.762 30.300 -0.382 0.000 0.895 49 R HN 0.143 nan 8.270 nan 0.000 0.450 50 F N -1.016 118.894 119.950 -0.067 0.000 2.680 50 F HA 0.364 4.891 4.527 0.000 0.000 0.290 50 F C 1.154 176.866 175.800 -0.146 0.000 1.114 50 F CA 0.238 58.216 58.000 -0.036 0.000 1.333 50 F CB 0.072 39.096 39.000 0.041 0.000 1.091 50 F HN -0.170 nan 8.300 nan 0.000 0.606 51 M N -0.936 118.528 119.600 -0.228 0.000 7.319 51 M HA -0.421 4.059 4.480 0.000 0.000 0.313 51 M C 0.526 176.638 176.300 -0.314 0.000 0.480 51 M CA 1.636 56.365 55.300 -0.953 0.000 1.311 51 M CB -1.513 30.582 32.600 -0.843 0.000 0.421 51 M HN 0.201 nan 8.290 nan 0.000 0.852 52 c N 2.343 120.835 118.600 -0.180 0.000 2.422 52 c HA 0.337 4.907 4.570 0.000 0.000 0.301 52 c C 0.252 174.422 174.090 0.132 0.000 1.444 52 c CA -0.525 55.910 56.329 0.177 0.000 1.771 52 c CB -1.908 40.813 42.510 0.353 0.000 2.834 52 c HN 0.472 nan 8.230 nan 0.000 0.545 53 N N 1.239 119.987 118.700 0.080 0.000 2.406 53 N HA 0.163 4.904 4.740 0.000 0.000 0.265 53 N C 0.567 176.127 175.510 0.083 0.000 1.203 53 N CA 0.232 53.325 53.050 0.071 0.000 0.945 53 N CB 0.427 38.953 38.487 0.063 0.000 1.165 53 N HN 0.593 nan 8.380 nan 0.000 0.485 54 L N 1.137 122.416 121.223 0.093 0.000 2.640 54 L HA 0.240 4.580 4.340 0.000 0.000 0.230 54 L C 0.433 177.339 176.870 0.060 0.000 1.123 54 L CA -0.049 54.847 54.840 0.093 0.000 0.900 54 L CB 0.079 42.223 42.059 0.142 0.000 1.146 54 L HN 0.334 nan 8.230 nan 0.000 0.484 55 D N -0.178 120.250 120.400 0.046 0.000 2.522 55 D HA 0.108 4.748 4.640 0.000 0.000 0.218 55 D C 0.854 177.163 176.300 0.014 0.000 1.149 55 D CA -0.126 53.892 54.000 0.029 0.000 0.981 55 D CB 0.552 41.367 40.800 0.026 0.000 1.041 55 D HN 0.112 nan 8.370 nan 0.000 0.518 56 c N 2.047 120.650 118.600 0.004 0.000 2.500 56 c HA 0.016 4.586 4.570 0.000 0.000 0.273 56 c C 2.292 176.375 174.090 -0.011 0.000 1.428 56 c CA -0.155 56.166 56.329 -0.014 0.000 1.766 56 c CB -0.302 42.188 42.510 -0.034 0.000 1.817 56 c HN 0.579 nan 8.230 nan 0.000 0.543 57 Q N 0.780 120.578 119.800 -0.003 0.000 2.062 57 Q HA -0.026 4.314 4.340 0.000 0.000 0.196 57 Q C 1.988 177.986 176.000 -0.003 0.000 0.967 57 Q CA 1.276 57.077 55.803 -0.004 0.000 0.832 57 Q CB -0.206 28.532 28.738 0.000 0.000 0.899 57 Q HN 0.616 nan 8.270 nan 0.000 0.442 58 E N 0.227 120.427 120.200 0.000 0.000 2.307 58 E HA 0.027 4.377 4.350 0.000 0.000 0.195 58 E C 0.017 176.617 176.600 -0.000 0.000 0.975 58 E CA 0.349 56.748 56.400 -0.001 0.000 0.878 58 E CB 0.662 30.362 29.700 -0.000 0.000 0.845 58 E HN 0.204 nan 8.360 nan 0.000 0.488 59 E N 1.093 121.295 120.200 0.004 0.000 3.786 59 E HA 0.150 4.500 4.350 0.000 0.000 0.215 59 E C -1.989 174.618 176.600 0.012 0.000 1.188 59 E CA -1.516 54.890 56.400 0.010 0.000 1.248 59 E CB 1.237 30.946 29.700 0.016 0.000 1.260 59 E HN 0.058 nan 8.360 nan 0.000 0.426 60 P HA -0.101 nan 4.420 nan 0.000 0.220 60 P C 0.570 177.863 177.300 -0.011 0.000 1.148 60 P CA 0.919 64.011 63.100 -0.013 0.000 0.803 60 P CB 0.606 32.296 31.700 -0.016 0.000 0.782 61 D N -0.412 120.002 120.400 0.023 0.000 2.289 61 D HA -0.032 4.608 4.640 0.000 0.000 0.207 61 D C 1.766 178.134 176.300 0.114 0.000 0.966 61 D CA 1.229 55.260 54.000 0.052 0.000 0.868 61 D CB 0.058 40.909 40.800 0.085 0.000 0.943 61 D HN 0.307 nan 8.370 nan 0.000 0.514 62 S N -0.304 115.482 115.700 0.143 0.000 2.559 62 S HA 0.055 4.525 4.470 0.000 0.000 0.226 62 S C 1.132 175.849 174.600 0.194 0.000 1.000 62 S CA -0.634 57.756 58.200 0.316 0.000 0.948 62 S CB -0.724 62.636 63.200 0.268 0.000 0.870 62 S HN 0.315 nan 8.310 nan 0.000 0.497 63 c N 2.442 121.069 118.600 0.044 0.000 2.689 63 c HA 0.578 5.149 4.570 0.000 0.000 0.409 63 c C 0.699 174.735 174.090 -0.089 0.000 1.293 63 c CA -1.218 55.110 56.329 -0.001 0.000 2.136 63 c CB -0.911 41.590 42.510 -0.016 0.000 2.719 63 c HN 0.459 nan 8.230 nan 0.000 0.644 64 I N 4.960 125.498 120.570 -0.054 0.000 2.372 64 I HA 0.230 4.400 4.170 0.000 0.000 0.298 64 I C 0.896 176.957 176.117 -0.093 0.000 1.137 64 I CA 0.985 62.252 61.300 -0.055 0.000 1.314 64 I CB -1.214 36.828 38.000 0.071 0.000 1.444 64 I HN 0.996 nan 8.210 nan 0.000 0.541 65 S N 3.961 119.481 115.700 -0.301 0.000 2.632 65 S HA 0.451 4.921 4.470 0.000 0.000 0.289 65 S C 0.808 174.983 174.600 -0.709 0.000 1.115 65 S CA -0.777 57.028 58.200 -0.658 0.000 0.889 65 S CB 2.235 65.208 63.200 -0.379 0.000 1.116 65 S HN 0.603 nan 8.310 nan 0.000 0.486 66 E N 1.070 120.701 120.200 -0.948 0.000 2.204 66 E HA -0.135 4.216 4.350 0.000 0.000 0.194 66 E C 1.332 177.829 176.600 -0.170 0.000 0.989 66 E CA 0.745 56.933 56.400 -0.354 0.000 0.824 66 E CB -0.335 29.254 29.700 -0.185 0.000 0.756 66 E HN 0.636 nan 8.360 nan 0.000 0.477 67 K N 0.404 120.666 120.400 -0.231 0.000 2.097 67 K HA -0.122 4.198 4.320 0.000 0.000 0.206 67 K C 2.210 178.682 176.600 -0.213 0.000 1.049 67 K CA 1.102 57.270 56.287 -0.199 0.000 0.933 67 K CB -0.229 32.167 32.500 -0.174 0.000 0.717 67 K HN 0.108 nan 8.250 nan 0.000 0.442 68 L N 0.562 121.618 121.223 -0.279 0.000 2.012 68 L HA -0.152 4.188 4.340 0.000 0.000 0.210 68 L C 1.981 178.571 176.870 -0.467 0.000 1.073 68 L CA 1.722 56.301 54.840 -0.435 0.000 0.748 68 L CB -0.422 41.246 42.059 -0.652 0.000 0.891 68 L HN 0.009 nan 8.230 nan 0.000 0.431 69 F N -1.155 118.666 119.950 -0.214 0.000 2.146 69 F HA -0.174 4.353 4.527 0.000 0.000 0.298 69 F C 2.394 178.119 175.800 -0.124 0.000 1.096 69 F CA 1.466 59.382 58.000 -0.140 0.000 1.275 69 F CB -0.578 38.433 39.000 0.017 0.000 1.008 69 F HN 0.025 nan 8.300 nan 0.000 0.480 70 M N -0.184 119.425 119.600 0.014 0.000 2.073 70 M HA -0.283 4.197 4.480 0.000 0.000 0.258 70 M C 2.318 178.624 176.300 0.010 0.000 1.070 70 M CA 2.020 57.283 55.300 -0.062 0.000 1.103 70 M CB -0.603 31.769 32.600 -0.381 0.000 1.321 70 M HN 0.150 nan 8.290 nan 0.000 0.405 71 E N -0.061 120.074 120.200 -0.108 0.000 2.077 71 E HA -0.239 4.111 4.350 0.000 0.000 0.193 71 E C 1.951 178.450 176.600 -0.169 0.000 0.989 71 E CA 1.283 57.613 56.400 -0.116 0.000 0.800 71 E CB 0.042 29.653 29.700 -0.149 0.000 0.746 71 E HN 0.255 nan 8.360 nan 0.000 0.452 72 M N 0.547 119.965 119.600 -0.304 0.000 2.117 72 M HA -0.109 4.371 4.480 0.000 0.000 0.262 72 M C 2.027 178.141 176.300 -0.309 0.000 1.065 72 M CA 1.738 56.746 55.300 -0.485 0.000 1.114 72 M CB -0.432 31.594 32.600 -0.956 0.000 1.361 72 M HN 0.207 nan 8.290 nan 0.000 0.408 73 A N -0.664 122.079 122.820 -0.128 0.000 1.902 73 A HA -0.210 4.110 4.320 0.000 0.000 0.217 73 A C 2.037 179.618 177.584 -0.005 0.000 1.181 73 A CA 1.973 54.002 52.037 -0.013 0.000 0.623 73 A CB -0.832 18.236 19.000 0.114 0.000 0.818 73 A HN 0.624 nan 8.150 nan 0.000 0.443 74 E N -0.328 119.886 120.200 0.023 0.000 2.085 74 E HA -0.187 4.163 4.350 0.000 0.000 0.194 74 E C 1.918 178.522 176.600 0.006 0.000 0.994 74 E CA 1.372 57.781 56.400 0.016 0.000 0.801 74 E CB -0.298 29.425 29.700 0.039 0.000 0.743 74 E HN 0.636 nan 8.360 nan 0.000 0.453 75 L N 0.172 121.385 121.223 -0.017 0.000 2.156 75 L HA -0.128 4.213 4.340 0.000 0.000 0.208 75 L C 2.521 179.494 176.870 0.171 0.000 1.095 75 L CA 0.683 55.546 54.840 0.038 0.000 0.770 75 L CB -0.224 41.825 42.059 -0.017 0.000 0.914 75 L HN 0.190 nan 8.230 nan 0.000 0.439 76 M N -1.024 118.633 119.600 0.095 0.000 2.106 76 M HA -0.238 4.242 4.480 0.000 0.000 0.259 76 M C 2.241 178.683 176.300 0.238 0.000 1.068 76 M CA 1.593 57.023 55.300 0.218 0.000 1.100 76 M CB -0.398 32.247 32.600 0.074 0.000 1.351 76 M HN 0.111 nan 8.290 nan 0.000 0.404 77 V N -0.179 119.803 119.914 0.114 0.000 2.255 77 V HA -0.203 3.917 4.120 0.000 0.000 0.243 77 V C 2.441 178.567 176.094 0.053 0.000 1.038 77 V CA 2.122 64.463 62.300 0.069 0.000 1.008 77 V CB -0.750 31.083 31.823 0.017 0.000 0.645 77 V HN 0.595 nan 8.190 nan 0.000 0.449 78 S N -0.393 115.333 115.700 0.043 0.000 2.447 78 S HA -0.102 4.369 4.470 0.000 0.000 0.233 78 S C 1.390 175.989 174.600 -0.001 0.000 1.006 78 S CA 1.048 59.257 58.200 0.015 0.000 0.957 78 S CB -0.221 62.985 63.200 0.010 0.000 0.773 78 S HN 0.610 nan 8.310 nan 0.000 0.507 79 E N 0.655 120.869 120.200 0.023 0.000 2.499 79 E HA 0.291 4.641 4.350 0.000 0.000 0.199 79 E C 1.081 177.470 176.600 -0.353 0.000 1.016 79 E CA 0.328 56.671 56.400 -0.096 0.000 0.933 79 E CB 0.198 29.923 29.700 0.042 0.000 1.050 79 E HN 0.650 nan 8.360 nan 0.000 0.462 80 G N 0.815 109.504 108.800 -0.184 0.000 2.148 80 G HA2 -0.291 3.669 3.960 0.000 0.000 0.254 80 G HA3 -0.291 3.669 3.960 0.000 0.000 0.254 80 G C 0.775 175.587 174.900 -0.147 0.000 0.981 80 G CA 0.493 45.480 45.100 -0.189 0.000 0.670 80 G HN 0.372 nan 8.290 nan 0.000 0.528 81 W N 0.229 121.571 121.300 0.071 0.000 2.379 81 W HA 0.133 4.793 4.660 0.000 0.000 0.307 81 W C 2.595 179.251 176.519 0.229 0.000 1.200 81 W CA 1.480 58.915 57.345 0.149 0.000 1.297 81 W CB -0.198 29.295 29.460 0.056 0.000 1.140 81 W HN 0.310 nan 8.180 nan 0.000 0.507 82 K N 0.607 121.217 120.400 0.351 0.000 2.032 82 K HA -0.221 4.099 4.320 0.000 0.000 0.209 82 K C 1.424 178.115 176.600 0.152 0.000 1.048 82 K CA 2.099 58.523 56.287 0.228 0.000 0.927 82 K CB -0.352 32.234 32.500 0.143 0.000 0.712 82 K HN -0.017 nan 8.250 nan 0.000 0.441 83 D N 0.124 120.586 120.400 0.104 0.000 2.178 83 D HA -0.138 4.502 4.640 0.000 0.000 0.201 83 D C 1.598 177.931 176.300 0.055 0.000 0.980 83 D CA 1.235 55.267 54.000 0.054 0.000 0.842 83 D CB -0.100 40.709 40.800 0.016 0.000 0.948 83 D HN 0.371 nan 8.370 nan 0.000 0.472 84 A N -0.540 122.343 122.820 0.105 0.000 2.067 84 A HA 0.346 4.666 4.320 0.000 0.000 0.217 84 A C 1.885 179.472 177.584 0.006 0.000 1.156 84 A CA 1.607 53.702 52.037 0.096 0.000 0.683 84 A CB 0.065 19.200 19.000 0.225 0.000 0.808 84 A HN 0.312 nan 8.150 nan 0.000 0.455 85 G N -3.107 105.709 108.800 0.027 0.000 2.273 85 G HA2 -0.148 3.812 3.960 0.000 0.000 0.162 85 G HA3 -0.148 3.812 3.960 0.000 0.000 0.162 85 G C -0.147 174.697 174.900 -0.093 0.000 1.006 85 G CA -0.181 44.869 45.100 -0.084 0.000 0.704 85 G HN 0.301 nan 8.290 nan 0.000 0.487 86 Y N 1.550 121.957 120.300 0.177 0.000 2.613 86 Y HA 0.501 5.051 4.550 0.000 0.000 0.354 86 Y C 1.411 177.437 175.900 0.210 0.000 1.063 86 Y CA 0.414 58.640 58.100 0.211 0.000 1.384 86 Y CB 1.175 39.803 38.460 0.280 0.000 1.199 86 Y HN 0.281 nan 8.280 nan 0.000 0.517 87 E N 1.753 122.143 120.200 0.316 0.000 2.290 87 E HA 0.064 4.414 4.350 0.000 0.000 0.197 87 E C -0.842 175.838 176.600 0.134 0.000 0.948 87 E CA 0.400 56.906 56.400 0.177 0.000 0.895 87 E CB 0.182 29.928 29.700 0.077 0.000 0.865 87 E HN 0.544 nan 8.360 nan 0.000 0.486 88 Y N 0.879 121.354 120.300 0.292 0.000 2.425 88 Y HA 0.304 4.855 4.550 0.000 0.000 0.347 88 Y C -0.415 175.728 175.900 0.405 0.000 0.976 88 Y CA -0.999 57.309 58.100 0.345 0.000 1.190 88 Y CB 0.928 39.652 38.460 0.439 0.000 1.136 88 Y HN 0.024 nan 8.280 nan 0.000 0.517 89 L N 4.960 126.433 121.223 0.416 0.000 2.278 89 L HA 0.427 4.768 4.340 0.000 0.000 0.287 89 L C -0.941 176.210 176.870 0.467 0.000 1.072 89 L CA -0.129 54.988 54.840 0.461 0.000 0.819 89 L CB -0.170 42.073 42.059 0.306 0.000 1.176 89 L HN 0.690 nan 8.230 nan 0.000 0.435 90 C N 6.049 125.701 119.300 0.587 0.000 2.345 90 C HA 0.542 5.002 4.460 0.000 0.000 0.323 90 C C 0.243 175.499 174.990 0.444 0.000 1.276 90 C CA -1.137 58.104 59.018 0.372 0.000 1.543 90 C CB 0.555 28.416 27.740 0.201 0.000 2.211 90 C HN 0.700 nan 8.230 nan 0.000 0.493 91 I N 3.180 123.832 120.570 0.137 0.000 2.395 91 I HA 0.244 4.414 4.170 0.000 0.000 0.289 91 I C 0.628 176.878 176.117 0.221 0.000 1.023 91 I CA 0.434 61.819 61.300 0.142 0.000 1.350 91 I CB 0.400 38.137 38.000 -0.438 0.000 1.409 91 I HN 0.671 nan 8.210 nan 0.000 0.507 92 D N 3.625 124.198 120.400 0.289 0.000 2.541 92 D HA 0.099 4.739 4.640 0.000 0.000 0.276 92 D C -0.472 175.855 176.300 0.046 0.000 1.190 92 D CA -0.413 53.566 54.000 -0.035 0.000 1.095 92 D CB 1.064 41.630 40.800 -0.390 0.000 1.173 92 D HN 0.430 nan 8.370 nan 0.000 0.604 93 D N -0.971 119.056 120.400 -0.621 0.000 2.378 93 D HA 0.014 4.654 4.640 0.000 0.000 0.238 93 D C 0.152 176.586 176.300 0.223 0.000 1.180 93 D CA 0.215 53.902 54.000 -0.521 0.000 0.895 93 D CB 0.269 40.589 40.800 -0.799 0.000 1.192 93 D HN 0.518 nan 8.370 nan 0.000 0.438 94 c N 1.814 120.418 118.600 0.006 0.000 4.550 94 c HA -0.109 4.461 4.570 0.000 0.000 0.282 94 c C 1.534 175.542 174.090 -0.137 0.000 1.290 94 c CA 0.014 56.214 56.329 -0.215 0.000 1.964 94 c CB -2.491 40.123 42.510 0.174 0.000 1.284 94 c HN 0.782 nan 8.230 nan 0.000 0.758 95 W N 0.495 121.701 121.300 -0.158 0.000 2.942 95 W HA 0.378 5.038 4.660 0.000 0.000 0.263 95 W C 0.779 177.080 176.519 -0.363 0.000 1.296 95 W CA 0.435 57.619 57.345 -0.270 0.000 1.504 95 W CB -0.792 28.389 29.460 -0.466 0.000 1.096 95 W HN 0.557 nan 8.180 nan 0.000 0.639 96 M N 1.581 120.552 119.600 -1.049 0.000 2.368 96 M HA 0.745 5.226 4.480 0.000 0.000 0.311 96 M C 0.259 176.278 176.300 -0.467 0.000 1.168 96 M CA -0.650 54.078 55.300 -0.955 0.000 1.044 96 M CB 0.952 32.745 32.600 -1.344 0.000 1.506 96 M HN -0.169 nan 8.290 nan 0.000 0.475 97 A N 1.175 123.865 122.820 -0.218 0.000 2.366 97 A HA 0.438 4.758 4.320 0.000 0.000 0.249 97 A C -1.808 175.802 177.584 0.043 0.000 1.084 97 A CA -1.390 50.620 52.037 -0.046 0.000 0.794 97 A CB -0.607 18.392 19.000 -0.001 0.000 1.034 97 A HN 0.770 nan 8.150 nan 0.000 0.491 98 P HA -0.103 nan 4.420 nan 0.000 0.217 98 P C 0.097 177.430 177.300 0.055 0.000 1.148 98 P CA 1.370 64.565 63.100 0.158 0.000 0.828 98 P CB 0.217 31.975 31.700 0.097 0.000 0.783 99 Q N -1.717 118.092 119.800 0.016 0.000 2.528 99 Q HA 0.378 4.718 4.340 0.000 0.000 0.289 99 Q C -0.006 175.968 176.000 -0.042 0.000 1.091 99 Q CA -0.819 54.970 55.803 -0.023 0.000 0.797 99 Q CB 1.680 30.407 28.738 -0.019 0.000 1.466 99 Q HN 0.012 nan 8.270 nan 0.000 0.436 100 R N 0.572 121.022 120.500 -0.083 0.000 2.637 100 R HA 0.168 4.508 4.340 0.000 0.000 0.269 100 R C 0.108 176.382 176.300 -0.044 0.000 1.089 100 R CA -0.257 55.787 56.100 -0.094 0.000 1.177 100 R CB 0.268 30.448 30.300 -0.201 0.000 1.091 100 R HN 0.664 nan 8.270 nan 0.000 0.540 101 D N -0.545 119.843 120.400 -0.021 0.000 2.376 101 D HA -0.058 4.582 4.640 0.000 0.000 0.268 101 D C 0.849 177.145 176.300 -0.006 0.000 1.252 101 D CA -0.208 53.793 54.000 0.002 0.000 1.041 101 D CB 0.144 40.963 40.800 0.030 0.000 1.109 101 D HN 0.384 nan 8.370 nan 0.000 0.552 102 S N -1.701 114.001 115.700 0.004 0.000 2.447 102 S HA -0.135 4.335 4.470 0.000 0.000 0.233 102 S C 1.249 175.849 174.600 -0.000 0.000 1.006 102 S CA 0.471 58.673 58.200 0.003 0.000 0.957 102 S CB -0.465 62.740 63.200 0.008 0.000 0.773 102 S HN 0.480 nan 8.310 nan 0.000 0.507 103 E N 0.890 121.088 120.200 -0.004 0.000 2.478 103 E HA 0.165 4.515 4.350 0.000 0.000 0.194 103 E C 1.288 177.879 176.600 -0.015 0.000 1.045 103 E CA 0.488 56.882 56.400 -0.010 0.000 0.868 103 E CB -0.065 29.626 29.700 -0.016 0.000 0.885 103 E HN 0.739 nan 8.360 nan 0.000 0.505 104 G N 2.345 111.131 108.800 -0.024 0.000 2.147 104 G HA2 -0.301 3.659 3.960 0.000 0.000 0.244 104 G HA3 -0.301 3.659 3.960 0.000 0.000 0.244 104 G C 0.182 175.004 174.900 -0.131 0.000 1.005 104 G CA 0.168 45.241 45.100 -0.045 0.000 0.713 104 G HN 0.131 nan 8.290 nan 0.000 0.515 105 R N -0.652 119.783 120.500 -0.109 0.000 2.486 105 R HA 0.598 4.938 4.340 0.000 0.000 0.286 105 R C 0.953 177.193 176.300 -0.100 0.000 0.999 105 R CA -0.873 55.141 56.100 -0.143 0.000 0.993 105 R CB 0.949 31.172 30.300 -0.128 0.000 1.084 105 R HN 0.227 nan 8.270 nan 0.000 0.487 106 L N 2.956 124.121 121.223 -0.097 0.000 2.514 106 L HA -0.047 4.293 4.340 0.000 0.000 0.280 106 L C 0.592 177.650 176.870 0.313 0.000 1.223 106 L CA 0.647 55.530 54.840 0.072 0.000 0.864 106 L CB 0.040 42.227 42.059 0.214 0.000 1.118 106 L HN 0.523 nan 8.230 nan 0.000 0.494 107 Q N 2.414 122.369 119.800 0.258 0.000 2.413 107 Q HA 0.781 5.121 4.340 0.000 0.000 0.276 107 Q C -1.039 175.090 176.000 0.215 0.000 1.099 107 Q CA -1.100 54.901 55.803 0.329 0.000 0.814 107 Q CB 2.067 30.910 28.738 0.175 0.000 1.379 107 Q HN 0.610 nan 8.270 nan 0.000 0.436 108 A N 1.127 124.077 122.820 0.216 0.000 2.332 108 A HA 0.199 4.519 4.320 0.000 0.000 0.258 108 A C -0.385 177.238 177.584 0.065 0.000 1.087 108 A CA -0.231 51.876 52.037 0.116 0.000 0.802 108 A CB 0.207 19.167 19.000 -0.067 0.000 1.042 108 A HN 0.868 nan 8.150 nan 0.000 0.489 109 D N 1.146 121.597 120.400 0.085 0.000 2.487 109 D HA 0.145 4.785 4.640 0.000 0.000 0.243 109 D C -1.216 175.178 176.300 0.156 0.000 1.154 109 D CA -0.820 53.253 54.000 0.121 0.000 0.876 109 D CB 0.834 41.727 40.800 0.154 0.000 1.161 109 D HN 0.195 nan 8.370 nan 0.000 0.478 110 P HA -0.145 nan 4.420 nan 0.000 0.221 110 P C 0.843 178.162 177.300 0.030 0.000 1.150 110 P CA 1.084 64.215 63.100 0.052 0.000 0.800 110 P CB 0.352 32.071 31.700 0.030 0.000 0.787 111 Q N -0.359 119.464 119.800 0.038 0.000 2.137 111 Q HA 0.035 4.375 4.340 0.000 0.000 0.198 111 Q C 2.345 178.337 176.000 -0.012 0.000 0.960 111 Q CA 1.362 57.170 55.803 0.008 0.000 0.847 111 Q CB -0.272 28.474 28.738 0.014 0.000 0.915 111 Q HN 0.250 nan 8.270 nan 0.000 0.448 112 R N -1.539 118.974 120.500 0.023 0.000 2.206 112 R HA 0.181 4.521 4.340 0.000 0.000 0.198 112 R C -0.115 176.005 176.300 -0.301 0.000 0.986 112 R CA 0.331 56.371 56.100 -0.099 0.000 1.029 112 R CB 0.550 30.830 30.300 -0.033 0.000 0.966 112 R HN 0.108 nan 8.270 nan 0.000 0.487 113 F N 1.234 121.182 119.950 -0.003 0.000 2.597 113 F HA 0.304 4.831 4.527 0.000 0.000 0.336 113 F C -1.685 174.084 175.800 -0.051 0.000 1.432 113 F CA -2.046 55.947 58.000 -0.011 0.000 1.120 113 F CB 1.534 40.530 39.000 -0.007 0.000 1.253 113 F HN -0.148 nan 8.300 nan 0.000 0.546 114 P HA -0.162 nan 4.420 nan 0.000 0.222 114 P C 0.676 177.828 177.300 -0.247 0.000 1.147 114 P CA 1.664 64.674 63.100 -0.151 0.000 0.790 114 P CB 0.050 31.580 31.700 -0.283 0.000 0.780 115 H N -1.230 117.848 119.070 0.014 0.000 2.551 115 H HA 0.378 4.934 4.556 0.000 0.000 0.271 115 H C 1.243 176.555 175.328 -0.026 0.000 0.984 115 H CA 0.635 56.678 56.048 -0.008 0.000 1.164 115 H CB -0.064 29.680 29.762 -0.031 0.000 1.437 115 H HN 0.183 nan 8.280 nan 0.000 0.550 116 G N 0.447 109.277 108.800 0.049 0.000 2.781 116 G HA2 -0.227 3.733 3.960 0.000 0.000 0.683 116 G HA3 -0.227 3.733 3.960 0.000 0.000 0.683 116 G C 0.523 175.273 174.900 -0.251 0.000 1.390 116 G CA -0.239 44.793 45.100 -0.113 0.000 0.850 116 G HN 0.112 nan 8.290 nan 0.000 0.557 117 I N 0.239 120.411 120.570 -0.663 0.000 2.353 117 I HA -0.064 4.106 4.170 0.000 0.000 0.248 117 I C 2.859 178.707 176.117 -0.449 0.000 1.119 117 I CA 1.972 62.821 61.300 -0.752 0.000 1.417 117 I CB -1.036 36.135 38.000 -1.381 0.000 1.078 117 I HN 0.688 nan 8.210 nan 0.000 0.421 118 R N 1.656 121.903 120.500 -0.422 0.000 2.096 118 R HA -0.197 4.144 4.340 0.000 0.000 0.240 118 R C 2.207 178.500 176.300 -0.011 0.000 1.139 118 R CA 1.790 57.860 56.100 -0.051 0.000 0.952 118 R CB -0.529 29.837 30.300 0.110 0.000 0.854 118 R HN 0.415 nan 8.270 nan 0.000 0.436 119 Q N -0.582 119.204 119.800 -0.023 0.000 2.167 119 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 119 Q C 1.933 177.934 176.000 0.003 0.000 0.970 119 Q CA 1.206 57.016 55.803 0.011 0.000 0.855 119 Q CB -0.138 28.615 28.738 0.025 0.000 0.911 119 Q HN 0.253 nan 8.270 nan 0.000 0.438 120 L N 0.600 121.798 121.223 -0.041 0.000 2.056 120 L HA -0.093 4.247 4.340 0.000 0.000 0.207 120 L C 2.132 178.974 176.870 -0.047 0.000 1.078 120 L CA 1.953 56.775 54.840 -0.030 0.000 0.749 120 L CB -0.756 41.270 42.059 -0.055 0.000 0.901 120 L HN 0.093 nan 8.230 nan 0.000 0.433 121 A N -0.426 122.319 122.820 -0.124 0.000 1.902 121 A HA -0.215 4.106 4.320 0.000 0.000 0.217 121 A C 2.063 179.445 177.584 -0.335 0.000 1.181 121 A CA 1.791 53.657 52.037 -0.285 0.000 0.623 121 A CB -0.776 18.144 19.000 -0.133 0.000 0.818 121 A HN 0.583 nan 8.150 nan 0.000 0.443 122 N N -1.255 117.427 118.700 -0.031 0.000 2.104 122 N HA -0.191 4.549 4.740 0.000 0.000 0.190 122 N C 1.564 177.109 175.510 0.060 0.000 1.024 122 N CA 1.792 54.890 53.050 0.080 0.000 0.853 122 N CB -0.709 37.838 38.487 0.100 0.000 1.008 122 N HN 0.678 nan 8.380 nan 0.000 0.424 123 Y N 1.617 121.878 120.300 -0.065 0.000 2.145 123 Y HA -0.154 4.396 4.550 0.000 0.000 0.286 123 Y C 2.230 178.094 175.900 -0.060 0.000 1.145 123 Y CA 1.198 59.265 58.100 -0.054 0.000 1.148 123 Y CB -0.355 38.068 38.460 -0.062 0.000 0.981 123 Y HN -0.184 nan 8.280 nan 0.000 0.507 124 V N 0.154 120.053 119.914 -0.024 0.000 2.343 124 V HA -0.358 3.763 4.120 0.000 0.000 0.247 124 V C 2.038 178.066 176.094 -0.110 0.000 1.051 124 V CA 2.528 64.767 62.300 -0.103 0.000 1.036 124 V CB -0.895 30.864 31.823 -0.107 0.000 0.654 124 V HN 0.538 nan 8.190 nan 0.000 0.451 125 H N 0.309 119.364 119.070 -0.025 0.000 2.423 125 H HA -0.114 4.442 4.556 0.000 0.000 0.297 125 H C 2.496 177.786 175.328 -0.063 0.000 1.075 125 H CA 1.346 57.374 56.048 -0.034 0.000 1.342 125 H CB -0.039 29.720 29.762 -0.005 0.000 1.395 125 H HN 0.589 nan 8.280 nan 0.000 0.530 126 S N 0.832 116.537 115.700 0.008 0.000 2.423 126 S HA -0.094 4.377 4.470 0.000 0.000 0.231 126 S C 1.691 176.225 174.600 -0.111 0.000 1.014 126 S CA 0.763 58.927 58.200 -0.060 0.000 0.965 126 S CB 0.048 63.186 63.200 -0.103 0.000 0.785 126 S HN 0.240 nan 8.310 nan 0.000 0.495 127 K N 1.015 121.314 120.400 -0.168 0.000 2.487 127 K HA 0.180 4.500 4.320 0.000 0.000 0.192 127 K C 1.305 177.873 176.600 -0.054 0.000 1.027 127 K CA 0.601 56.803 56.287 -0.141 0.000 1.054 127 K CB -0.452 31.929 32.500 -0.198 0.000 0.824 127 K HN 0.643 nan 8.250 nan 0.000 0.510 128 G N 1.560 110.349 108.800 -0.020 0.000 2.143 128 G HA2 -0.261 3.699 3.960 0.000 0.000 0.248 128 G HA3 -0.261 3.699 3.960 0.000 0.000 0.248 128 G C 0.028 174.938 174.900 0.015 0.000 0.991 128 G CA 0.186 45.289 45.100 0.005 0.000 0.689 128 G HN 0.220 nan 8.290 nan 0.000 0.522 129 L N -1.159 120.079 121.223 0.024 0.000 2.304 129 L HA 0.746 5.086 4.340 0.000 0.000 0.268 129 L C 0.617 177.509 176.870 0.038 0.000 1.010 129 L CA -1.172 53.678 54.840 0.016 0.000 0.813 129 L CB 1.438 43.514 42.059 0.029 0.000 1.315 129 L HN -0.009 nan 8.230 nan 0.000 0.445 130 K N 0.798 121.153 120.400 -0.074 0.000 2.208 130 K HA 0.621 4.941 4.320 0.000 0.000 0.247 130 K C -1.452 175.162 176.600 0.024 0.000 0.953 130 K CA -0.829 55.404 56.287 -0.089 0.000 0.837 130 K CB 2.383 34.539 32.500 -0.574 0.000 1.131 130 K HN 0.202 nan 8.250 nan 0.000 0.431 131 L N 0.816 122.103 121.223 0.107 0.000 2.322 131 L HA 0.539 4.880 4.340 0.000 0.000 0.281 131 L C -0.432 176.546 176.870 0.179 0.000 1.014 131 L CA 0.098 54.998 54.840 0.100 0.000 0.815 131 L CB 1.612 43.644 42.059 -0.044 0.000 1.247 131 L HN 0.710 nan 8.230 nan 0.000 0.421 132 G N 5.072 113.976 108.800 0.174 0.000 2.388 132 G HA2 0.628 4.588 3.960 0.000 0.000 0.330 132 G HA3 0.628 4.588 3.960 0.000 0.000 0.330 132 G C -1.202 173.655 174.900 -0.072 0.000 1.142 132 G CA -0.389 44.783 45.100 0.120 0.000 0.908 132 G HN 0.709 nan 8.290 nan 0.000 0.473 133 I N -0.017 120.451 120.570 -0.171 0.000 3.294 133 I HA 0.753 4.923 4.170 0.000 0.000 0.311 133 I C -1.562 174.488 176.117 -0.111 0.000 1.111 133 I CA -1.613 59.481 61.300 -0.343 0.000 0.976 133 I CB 2.631 40.223 38.000 -0.680 0.000 1.260 133 I HN 0.533 nan 8.210 nan 0.000 0.474 134 Y N 2.455 122.689 120.300 -0.111 0.000 2.442 134 Y HA 0.789 5.339 4.550 0.000 0.000 0.344 134 Y C -0.973 175.179 175.900 0.420 0.000 0.976 134 Y CA -0.363 57.843 58.100 0.177 0.000 1.040 134 Y CB 1.644 40.239 38.460 0.226 0.000 1.228 134 Y HN 0.655 nan 8.280 nan 0.000 0.451 135 A N 4.048 126.766 122.820 -0.170 0.000 2.567 135 A HA 0.571 4.891 4.320 0.000 0.000 0.289 135 A C -2.095 175.186 177.584 -0.505 0.000 1.177 135 A CA -0.726 51.334 52.037 0.040 0.000 0.694 135 A CB 1.901 21.267 19.000 0.609 0.000 1.292 135 A HN 0.700 nan 8.150 nan 0.000 0.425 136 D N -0.369 119.790 120.400 -0.403 0.000 2.780 136 D HA 0.333 4.973 4.640 0.000 0.000 0.242 136 D C 0.427 176.240 176.300 -0.811 0.000 1.135 136 D CA -0.313 53.267 54.000 -0.700 0.000 0.859 136 D CB 2.503 43.140 40.800 -0.271 0.000 1.530 136 D HN 0.253 nan 8.370 nan 0.000 0.493 137 V N 3.261 122.493 119.914 -1.137 0.000 2.515 137 V HA 0.065 4.186 4.120 0.000 0.000 0.250 137 V C 1.278 177.301 176.094 -0.119 0.000 1.058 137 V CA 2.071 63.976 62.300 -0.659 0.000 1.064 137 V CB -0.199 31.085 31.823 -0.899 0.000 0.675 137 V HN 0.582 nan 8.190 nan 0.000 0.461 138 G N -0.931 107.762 108.800 -0.179 0.000 2.494 138 G HA2 0.058 4.018 3.960 0.000 0.000 0.270 138 G HA3 0.058 4.018 3.960 0.000 0.000 0.270 138 G C 0.625 175.540 174.900 0.025 0.000 1.423 138 G CA 0.113 45.174 45.100 -0.066 0.000 1.055 138 G HN 0.302 nan 8.290 nan 0.000 0.536 139 N N -0.528 118.180 118.700 0.013 0.000 2.409 139 N HA 0.047 4.787 4.740 0.000 0.000 0.179 139 N C 0.449 175.954 175.510 -0.008 0.000 1.032 139 N CA 0.839 53.907 53.050 0.030 0.000 0.898 139 N CB 0.184 38.656 38.487 -0.026 0.000 0.971 139 N HN 0.352 nan 8.380 nan 0.000 0.441 140 K N -0.452 119.939 120.400 -0.014 0.000 2.482 140 K HA 0.247 4.567 4.320 0.000 0.000 0.257 140 K C -0.175 176.500 176.600 0.126 0.000 0.969 140 K CA -0.650 55.618 56.287 -0.031 0.000 0.842 140 K CB 2.037 34.356 32.500 -0.302 0.000 1.359 140 K HN -0.059 nan 8.250 nan 0.000 0.441 141 T N -2.459 112.187 114.554 0.154 0.000 2.701 141 T HA 0.006 4.356 4.350 0.000 0.000 0.303 141 T C 1.373 176.256 174.700 0.306 0.000 1.030 141 T CA -0.412 61.839 62.100 0.252 0.000 1.010 141 T CB 0.351 69.456 68.868 0.396 0.000 1.007 141 T HN 0.672 nan 8.240 nan 0.000 0.532 142 c N 0.713 119.470 118.600 0.261 0.000 2.435 142 c HA 0.177 4.747 4.570 0.000 0.000 0.279 142 c C 3.153 177.395 174.090 0.253 0.000 1.321 142 c CA 0.659 57.117 56.329 0.214 0.000 1.752 142 c CB -1.943 40.626 42.510 0.098 0.000 1.959 142 c HN 0.996 nan 8.230 nan 0.000 0.500 143 A N -0.613 122.352 122.820 0.241 0.000 2.238 143 A HA 0.438 4.758 4.320 0.000 0.000 0.208 143 A C 1.742 179.353 177.584 0.045 0.000 1.177 143 A CA 1.229 53.418 52.037 0.253 0.000 0.804 143 A CB -0.611 18.649 19.000 0.434 0.000 0.823 143 A HN 1.210 nan 8.150 nan 0.000 0.482 144 G N -2.169 106.645 108.800 0.023 0.000 2.159 144 G HA2 -0.202 3.758 3.960 0.000 0.000 0.227 144 G HA3 -0.202 3.758 3.960 0.000 0.000 0.227 144 G C -0.055 174.615 174.900 -0.382 0.000 0.986 144 G CA -0.020 44.942 45.100 -0.230 0.000 0.651 144 G HN 0.288 nan 8.290 nan 0.000 0.523 145 F N 0.862 120.799 119.950 -0.022 0.000 2.370 145 F HA 0.573 5.100 4.527 0.000 0.000 0.319 145 F C -1.565 174.187 175.800 -0.080 0.000 1.129 145 F CA -2.485 55.472 58.000 -0.072 0.000 1.109 145 F CB 0.466 39.398 39.000 -0.113 0.000 1.262 145 F HN -0.203 nan 8.300 nan 0.000 0.534 146 P HA 0.020 nan 4.420 nan 0.000 0.261 146 P C -0.106 177.202 177.300 0.012 0.000 1.173 146 P CA 0.252 63.342 63.100 -0.016 0.000 0.760 146 P CB 0.121 31.772 31.700 -0.081 0.000 0.783 147 G N 1.574 110.384 108.800 0.016 0.000 2.528 147 G HA2 0.273 4.233 3.960 0.000 0.000 0.289 147 G HA3 0.273 4.233 3.960 0.000 0.000 0.289 147 G C 0.686 175.638 174.900 0.086 0.000 1.192 147 G CA -0.402 44.729 45.100 0.052 0.000 0.921 147 G HN 0.352 nan 8.290 nan 0.000 0.512 148 S N -0.649 115.129 115.700 0.130 0.000 2.517 148 S HA 0.105 4.575 4.470 0.000 0.000 0.214 148 S C 0.551 175.054 174.600 -0.162 0.000 0.991 148 S CA -0.542 57.754 58.200 0.159 0.000 0.906 148 S CB -0.161 63.311 63.200 0.453 0.000 0.789 148 S HN 0.468 nan 8.310 nan 0.000 0.513 149 F N 2.959 122.748 119.950 -0.268 0.000 2.612 149 F HA 0.352 4.879 4.527 0.000 0.000 0.389 149 F C 1.365 176.834 175.800 -0.552 0.000 1.055 149 F CA 0.960 58.626 58.000 -0.557 0.000 1.232 149 F CB -0.136 38.754 39.000 -0.184 0.000 1.044 149 F HN 0.290 nan 8.300 nan 0.000 0.560 150 G N 4.534 112.351 108.800 -1.638 0.000 2.205 150 G HA2 -0.365 3.595 3.960 0.000 0.000 0.261 150 G HA3 -0.365 3.595 3.960 0.000 0.000 0.261 150 G C 0.121 174.325 174.900 -1.161 0.000 0.980 150 G CA 0.503 44.793 45.100 -1.349 0.000 0.632 150 G HN 0.773 nan 8.290 nan 0.000 0.533 151 Y N -0.902 118.974 120.300 -0.707 0.000 2.738 151 Y HA 0.427 4.978 4.550 0.000 0.000 0.249 151 Y C 1.856 177.546 175.900 -0.349 0.000 1.157 151 Y CA -0.733 57.115 58.100 -0.420 0.000 1.189 151 Y CB 0.013 38.304 38.460 -0.281 0.000 1.262 151 Y HN 0.176 nan 8.280 nan 0.000 0.554 152 Y N 0.425 120.587 120.300 -0.230 0.000 2.151 152 Y HA -0.253 4.297 4.550 0.000 0.000 0.284 152 Y C 1.647 177.426 175.900 -0.201 0.000 1.166 152 Y CA 1.371 59.305 58.100 -0.278 0.000 1.163 152 Y CB -0.628 37.450 38.460 -0.637 0.000 0.974 152 Y HN 0.188 nan 8.280 nan 0.000 0.511 153 D N -0.381 120.009 120.400 -0.017 0.000 2.162 153 D HA -0.082 4.558 4.640 0.000 0.000 0.203 153 D C 2.163 178.417 176.300 -0.077 0.000 0.967 153 D CA 1.442 55.439 54.000 -0.005 0.000 0.840 153 D CB -0.274 40.547 40.800 0.034 0.000 0.972 153 D HN 0.473 nan 8.370 nan 0.000 0.482 154 I N -1.295 119.217 120.570 -0.096 0.000 2.406 154 I HA -0.076 4.094 4.170 0.000 0.000 0.249 154 I C 1.290 177.240 176.117 -0.279 0.000 1.122 154 I CA 1.038 62.249 61.300 -0.148 0.000 1.431 154 I CB -0.239 37.703 38.000 -0.096 0.000 1.087 154 I HN -0.255 nan 8.210 nan 0.000 0.424 155 D N 2.201 122.429 120.400 -0.287 0.000 2.104 155 D HA -0.141 4.499 4.640 0.000 0.000 0.194 155 D C 2.426 178.235 176.300 -0.818 0.000 0.994 155 D CA 2.043 55.699 54.000 -0.574 0.000 0.830 155 D CB -0.237 40.389 40.800 -0.290 0.000 0.959 155 D HN 0.482 nan 8.370 nan 0.000 0.452 156 A N 0.423 123.042 122.820 -0.336 0.000 1.908 156 A HA -0.252 4.068 4.320 0.000 0.000 0.218 156 A C 2.158 179.645 177.584 -0.160 0.000 1.181 156 A CA 1.931 53.887 52.037 -0.136 0.000 0.627 156 A CB -0.659 18.295 19.000 -0.077 0.000 0.818 156 A HN 0.150 nan 8.150 nan 0.000 0.445 157 Q N -0.440 119.234 119.800 -0.210 0.000 2.079 157 Q HA -0.089 4.251 4.340 0.000 0.000 0.200 157 Q C 2.043 177.872 176.000 -0.286 0.000 0.974 157 Q CA 2.341 58.034 55.803 -0.183 0.000 0.840 157 Q CB -0.914 27.732 28.738 -0.153 0.000 0.898 157 Q HN 0.594 nan 8.270 nan 0.000 0.430 158 T N 0.470 114.725 114.554 -0.499 0.000 2.665 158 T HA -0.153 4.197 4.350 0.000 0.000 0.268 158 T C 1.236 175.476 174.700 -0.766 0.000 1.035 158 T CA 1.628 63.248 62.100 -0.799 0.000 1.151 158 T CB -0.432 67.809 68.868 -1.044 0.000 0.862 158 T HN 0.233 nan 8.240 nan 0.000 0.438 159 F N 1.719 121.460 119.950 -0.347 0.000 2.134 159 F HA 0.082 4.610 4.527 0.000 0.000 0.299 159 F C 2.682 178.484 175.800 0.003 0.000 1.097 159 F CA 0.204 58.153 58.000 -0.086 0.000 1.264 159 F CB -1.439 37.561 39.000 -0.000 0.000 1.001 159 F HN 0.157 nan 8.300 nan 0.000 0.479 160 A N 0.030 122.924 122.820 0.123 0.000 1.898 160 A HA -0.159 4.161 4.320 0.000 0.000 0.216 160 A C 2.016 179.649 177.584 0.082 0.000 1.181 160 A CA 1.859 53.955 52.037 0.098 0.000 0.620 160 A CB -0.842 18.183 19.000 0.042 0.000 0.819 160 A HN 0.256 nan 8.150 nan 0.000 0.442 161 D N -0.954 119.443 120.400 -0.005 0.000 2.123 161 D HA -0.165 4.475 4.640 0.000 0.000 0.196 161 D C 1.515 177.920 176.300 0.176 0.000 0.992 161 D CA 0.971 54.980 54.000 0.014 0.000 0.833 161 D CB -0.342 40.391 40.800 -0.112 0.000 0.954 161 D HN 0.677 nan 8.370 nan 0.000 0.455 162 W N 0.451 121.802 121.300 0.085 0.000 2.699 162 W HA 0.213 4.873 4.660 0.000 0.000 0.249 162 W C 1.327 177.908 176.519 0.102 0.000 1.280 162 W CA 1.187 58.583 57.345 0.084 0.000 1.345 162 W CB -0.667 28.841 29.460 0.081 0.000 1.128 162 W HN 0.129 nan 8.180 nan 0.000 0.642 163 G N 0.398 109.400 108.800 0.336 0.000 2.171 163 G HA2 -0.226 3.734 3.960 0.000 0.000 0.238 163 G HA3 -0.226 3.734 3.960 0.000 0.000 0.238 163 G C -0.152 174.944 174.900 0.327 0.000 1.039 163 G CA -0.070 45.219 45.100 0.315 0.000 0.759 163 G HN -0.009 nan 8.290 nan 0.000 0.501 164 V N 0.489 120.569 119.914 0.276 0.000 2.686 164 V HA 0.293 4.413 4.120 0.000 0.000 0.295 164 V C 1.000 177.221 176.094 0.212 0.000 1.055 164 V CA 0.541 62.965 62.300 0.207 0.000 1.050 164 V CB 1.466 33.384 31.823 0.158 0.000 0.984 164 V HN 0.376 nan 8.190 nan 0.000 0.482 165 D N 2.836 123.376 120.400 0.233 0.000 2.449 165 D HA 0.239 4.879 4.640 0.000 0.000 0.210 165 D C 0.034 176.551 176.300 0.362 0.000 1.094 165 D CA 0.378 54.555 54.000 0.295 0.000 0.846 165 D CB 1.548 42.532 40.800 0.307 0.000 1.003 165 D HN 0.357 nan 8.370 nan 0.000 0.504 166 L N 0.804 122.194 121.223 0.279 0.000 2.472 166 L HA 0.441 4.782 4.340 0.000 0.000 0.260 166 L C -2.229 174.690 176.870 0.082 0.000 0.963 166 L CA -0.896 54.073 54.840 0.215 0.000 0.829 166 L CB 2.654 44.867 42.059 0.257 0.000 1.348 166 L HN -0.248 nan 8.230 nan 0.000 0.408 167 L N 4.216 125.490 121.223 0.085 0.000 2.356 167 L HA 0.537 4.877 4.340 0.000 0.000 0.277 167 L C -0.920 176.026 176.870 0.127 0.000 0.996 167 L CA -0.163 54.700 54.840 0.038 0.000 0.822 167 L CB 1.542 43.620 42.059 0.032 0.000 1.256 167 L HN 0.636 nan 8.230 nan 0.000 0.413 168 K N 4.574 125.027 120.400 0.090 0.000 2.234 168 K HA 0.347 4.667 4.320 0.000 0.000 0.277 168 K C -1.769 174.894 176.600 0.106 0.000 1.038 168 K CA -0.455 55.899 56.287 0.111 0.000 0.888 168 K CB 0.671 33.235 32.500 0.106 0.000 1.091 168 K HN 0.546 nan 8.250 nan 0.000 0.467 169 F N 4.138 124.064 119.950 -0.040 0.000 2.445 169 F HA 0.260 4.787 4.527 0.000 0.000 0.348 169 F C -0.162 175.615 175.800 -0.038 0.000 1.125 169 F CA -1.039 56.920 58.000 -0.068 0.000 0.983 169 F CB 0.976 40.068 39.000 0.154 0.000 1.198 169 F HN 0.585 nan 8.300 nan 0.000 0.436 170 D N 2.279 122.364 120.400 -0.525 0.000 2.432 170 D HA 0.471 5.111 4.640 0.000 0.000 0.258 170 D C 0.727 176.692 176.300 -0.557 0.000 1.146 170 D CA -0.110 53.679 54.000 -0.353 0.000 1.015 170 D CB 2.000 42.631 40.800 -0.281 0.000 1.107 170 D HN 0.683 nan 8.370 nan 0.000 0.529 171 G N -0.408 107.900 108.800 -0.820 0.000 3.377 171 G HA2 0.129 4.089 3.960 0.000 0.000 0.257 171 G HA3 0.129 4.089 3.960 0.000 0.000 0.257 171 G C 0.443 174.724 174.900 -1.032 0.000 1.038 171 G CA -0.058 44.372 45.100 -1.118 0.000 0.809 171 G HN 0.496 nan 8.290 nan 0.000 0.526 172 c N 0.086 118.273 118.600 -0.688 0.000 2.700 172 c HA 0.277 4.847 4.570 0.000 0.000 0.397 172 c C 0.787 174.780 174.090 -0.162 0.000 1.301 172 c CA 0.281 56.406 56.329 -0.340 0.000 2.219 172 c CB -0.762 41.634 42.510 -0.190 0.000 2.699 172 c HN 0.669 nan 8.230 nan 0.000 0.669 173 Y N -1.134 119.130 120.300 -0.061 0.000 3.491 173 Y HA -0.226 4.325 4.550 0.000 0.000 0.215 173 Y C 0.557 176.394 175.900 -0.106 0.000 1.219 173 Y CA 0.778 58.841 58.100 -0.062 0.000 1.485 173 Y CB -1.720 36.703 38.460 -0.062 0.000 1.450 173 Y HN 0.771 nan 8.280 nan 0.000 0.603 174 C N 1.023 120.311 119.300 -0.020 0.000 2.534 174 C HA 0.436 4.896 4.460 0.000 0.000 0.309 174 C C 0.828 175.832 174.990 0.024 0.000 1.072 174 C CA -0.727 58.255 59.018 -0.060 0.000 1.441 174 C CB -0.057 27.613 27.740 -0.116 0.000 1.906 174 C HN 0.399 nan 8.230 nan 0.000 0.429 175 D N 1.815 122.234 120.400 0.032 0.000 2.328 175 D HA 0.092 4.732 4.640 0.000 0.000 0.221 175 D C 0.651 176.972 176.300 0.036 0.000 1.072 175 D CA 0.679 54.761 54.000 0.138 0.000 0.850 175 D CB 0.727 41.599 40.800 0.121 0.000 0.922 175 D HN 0.548 nan 8.370 nan 0.000 0.516 176 S N 0.686 116.319 115.700 -0.111 0.000 2.433 176 S HA 0.242 4.712 4.470 0.000 0.000 0.310 176 S C 1.154 175.535 174.600 -0.366 0.000 1.097 176 S CA -0.669 57.401 58.200 -0.217 0.000 1.103 176 S CB 0.891 64.000 63.200 -0.152 0.000 0.992 176 S HN 0.142 nan 8.310 nan 0.000 0.469 177 L N 4.580 125.429 121.223 -0.623 0.000 2.043 177 L HA -0.133 4.207 4.340 0.000 0.000 0.212 177 L C 2.270 178.990 176.870 -0.251 0.000 1.075 177 L CA 1.781 56.254 54.840 -0.611 0.000 0.752 177 L CB -0.255 41.444 42.059 -0.601 0.000 0.891 177 L HN 0.808 nan 8.230 nan 0.000 0.432 178 E N -0.191 119.900 120.200 -0.181 0.000 2.017 178 E HA -0.245 4.105 4.350 0.000 0.000 0.193 178 E C 1.863 178.416 176.600 -0.078 0.000 0.997 178 E CA 1.743 58.086 56.400 -0.094 0.000 0.804 178 E CB -0.243 29.418 29.700 -0.064 0.000 0.757 178 E HN 0.632 nan 8.360 nan 0.000 0.448 179 N N 0.706 119.356 118.700 -0.083 0.000 2.094 179 N HA -0.206 4.534 4.740 0.000 0.000 0.191 179 N C 1.991 177.460 175.510 -0.068 0.000 1.023 179 N CA 0.630 53.655 53.050 -0.042 0.000 0.857 179 N CB -0.126 38.297 38.487 -0.106 0.000 1.013 179 N HN 0.015 nan 8.380 nan 0.000 0.426 180 L N 1.308 122.463 121.223 -0.113 0.000 1.970 180 L HA -0.180 4.160 4.340 0.000 0.000 0.212 180 L C 2.272 179.013 176.870 -0.216 0.000 1.071 180 L CA 1.794 56.568 54.840 -0.110 0.000 0.751 180 L CB -0.692 41.351 42.059 -0.027 0.000 0.889 180 L HN 0.106 nan 8.230 nan 0.000 0.432 181 A N -0.858 121.841 122.820 -0.200 0.000 1.858 181 A HA -0.236 4.084 4.320 0.000 0.000 0.216 181 A C 2.031 179.388 177.584 -0.378 0.000 1.190 181 A CA 1.944 53.797 52.037 -0.306 0.000 0.617 181 A CB -1.013 18.032 19.000 0.075 0.000 0.827 181 A HN 0.564 nan 8.150 nan 0.000 0.443 182 D N -0.332 119.953 120.400 -0.190 0.000 2.123 182 D HA -0.100 4.540 4.640 0.000 0.000 0.196 182 D C 2.061 178.238 176.300 -0.206 0.000 0.992 182 D CA 1.521 55.435 54.000 -0.144 0.000 0.833 182 D CB -0.744 40.045 40.800 -0.018 0.000 0.954 182 D HN 0.445 nan 8.370 nan 0.000 0.455 183 G N -0.378 108.283 108.800 -0.232 0.000 2.421 183 G HA2 -0.283 3.677 3.960 0.000 0.000 0.216 183 G HA3 -0.283 3.677 3.960 0.000 0.000 0.216 183 G C 1.469 176.025 174.900 -0.573 0.000 1.171 183 G CA 0.489 45.304 45.100 -0.474 0.000 0.775 183 G HN 0.250 nan 8.290 nan 0.000 0.543 184 Y N 1.018 121.030 120.300 -0.479 0.000 2.181 184 Y HA -0.051 4.499 4.550 0.000 0.000 0.288 184 Y C 2.922 178.574 175.900 -0.414 0.000 1.146 184 Y CA 1.675 59.513 58.100 -0.437 0.000 1.164 184 Y CB -0.083 37.754 38.460 -1.039 0.000 0.982 184 Y HN 0.131 nan 8.280 nan 0.000 0.515 185 K N -1.145 118.948 120.400 -0.512 0.000 2.025 185 K HA -0.220 4.100 4.320 0.000 0.000 0.207 185 K C 1.986 178.452 176.600 -0.223 0.000 1.049 185 K CA 1.695 57.642 56.287 -0.568 0.000 0.933 185 K CB -0.420 31.654 32.500 -0.711 0.000 0.714 185 K HN 0.438 nan 8.250 nan 0.000 0.438 186 H N -0.143 118.710 119.070 -0.362 0.000 2.290 186 H HA -0.173 4.383 4.556 0.000 0.000 0.298 186 H C 2.159 177.277 175.328 -0.350 0.000 1.087 186 H CA 1.872 57.728 56.048 -0.321 0.000 1.291 186 H CB 0.095 29.615 29.762 -0.402 0.000 1.369 186 H HN 0.040 nan 8.280 nan 0.000 0.492 187 M N -0.018 119.364 119.600 -0.363 0.000 2.159 187 M HA -0.156 4.324 4.480 0.000 0.000 0.263 187 M C 2.500 178.473 176.300 -0.545 0.000 1.063 187 M CA 1.657 56.656 55.300 -0.502 0.000 1.110 187 M CB -0.550 31.508 32.600 -0.904 0.000 1.374 187 M HN 0.206 nan 8.290 nan 0.000 0.411 188 S N -0.219 115.232 115.700 -0.416 0.000 2.359 188 S HA -0.125 4.345 4.470 0.000 0.000 0.224 188 S C 1.855 176.375 174.600 -0.134 0.000 1.035 188 S CA 1.651 59.663 58.200 -0.312 0.000 1.018 188 S CB -0.404 62.980 63.200 0.307 0.000 0.876 188 S HN 0.618 nan 8.310 nan 0.000 0.448 189 L N 0.818 122.024 121.223 -0.029 0.000 2.156 189 L HA 0.064 4.404 4.340 0.000 0.000 0.208 189 L C 2.865 179.708 176.870 -0.045 0.000 1.095 189 L CA 0.904 55.735 54.840 -0.016 0.000 0.770 189 L CB -0.598 41.459 42.059 -0.004 0.000 0.914 189 L HN 0.390 nan 8.230 nan 0.000 0.439 190 A N 0.293 123.086 122.820 -0.045 0.000 1.933 190 A HA -0.135 4.185 4.320 0.000 0.000 0.218 190 A C 2.237 179.778 177.584 -0.072 0.000 1.175 190 A CA 1.342 53.367 52.037 -0.021 0.000 0.628 190 A CB -0.530 18.488 19.000 0.031 0.000 0.814 190 A HN 0.344 nan 8.150 nan 0.000 0.444 191 L N -0.334 120.805 121.223 -0.140 0.000 2.072 191 L HA -0.158 4.182 4.340 0.000 0.000 0.205 191 L C 2.587 179.422 176.870 -0.059 0.000 1.079 191 L CA 1.309 56.081 54.840 -0.113 0.000 0.752 191 L CB -0.617 41.321 42.059 -0.202 0.000 0.906 191 L HN 0.525 nan 8.230 nan 0.000 0.436 192 N N 0.964 119.628 118.700 -0.060 0.000 2.094 192 N HA -0.232 4.508 4.740 0.000 0.000 0.191 192 N C 1.903 177.404 175.510 -0.016 0.000 1.023 192 N CA 1.512 54.547 53.050 -0.023 0.000 0.857 192 N CB 0.041 38.518 38.487 -0.016 0.000 1.013 192 N HN 0.300 nan 8.380 nan 0.000 0.426 193 R N -0.138 120.349 120.500 -0.023 0.000 2.280 193 R HA -0.031 4.309 4.340 0.000 0.000 0.207 193 R C 2.018 178.309 176.300 -0.017 0.000 1.043 193 R CA 1.310 57.399 56.100 -0.019 0.000 1.006 193 R CB -0.126 30.161 30.300 -0.022 0.000 0.885 193 R HN 0.464 nan 8.270 nan 0.000 0.467 194 T N -3.679 110.865 114.554 -0.016 0.000 2.985 194 T HA 0.057 4.407 4.350 0.000 0.000 0.266 194 T C 1.611 176.312 174.700 0.001 0.000 1.076 194 T CA 0.943 63.036 62.100 -0.011 0.000 1.135 194 T CB 0.259 69.123 68.868 -0.008 0.000 0.890 194 T HN 0.352 nan 8.240 nan 0.000 0.480 195 G N 1.063 109.867 108.800 0.006 0.000 2.176 195 G HA2 -0.224 3.736 3.960 0.000 0.000 0.253 195 G HA3 -0.224 3.736 3.960 0.000 0.000 0.253 195 G C 0.202 175.116 174.900 0.024 0.000 0.979 195 G CA -0.055 45.053 45.100 0.012 0.000 0.641 195 G HN 0.687 nan 8.290 nan 0.000 0.530 196 R N 1.159 121.677 120.500 0.031 0.000 2.357 196 R HA 0.535 4.875 4.340 0.000 0.000 0.296 196 R C 0.096 176.433 176.300 0.062 0.000 1.052 196 R CA -0.200 55.930 56.100 0.049 0.000 0.988 196 R CB 0.702 31.040 30.300 0.064 0.000 1.025 196 R HN 0.127 nan 8.270 nan 0.000 0.469 197 S N 4.976 120.719 115.700 0.073 0.000 2.437 197 S HA 0.274 4.744 4.470 0.000 0.000 0.304 197 S C 0.222 174.904 174.600 0.135 0.000 1.167 197 S CA -0.092 58.166 58.200 0.098 0.000 1.106 197 S CB -0.233 63.027 63.200 0.100 0.000 1.099 197 S HN 0.366 nan 8.310 nan 0.000 0.524 198 I N 3.488 124.139 120.570 0.133 0.000 2.447 198 I HA 0.261 4.431 4.170 0.000 0.000 0.287 198 I C -0.326 175.895 176.117 0.173 0.000 1.023 198 I CA -0.913 60.483 61.300 0.160 0.000 1.083 198 I CB 1.905 39.977 38.000 0.119 0.000 1.245 198 I HN 0.182 nan 8.210 nan 0.000 0.434 199 V N 6.361 126.398 119.914 0.204 0.000 2.529 199 V HA -0.064 4.056 4.120 0.000 0.000 0.292 199 V C -0.471 175.735 176.094 0.186 0.000 1.028 199 V CA 0.128 62.529 62.300 0.170 0.000 1.074 199 V CB 0.139 32.022 31.823 0.099 0.000 0.958 199 V HN 0.422 nan 8.190 nan 0.000 0.481 200 Y N 4.753 125.057 120.300 0.007 0.000 2.385 200 Y HA 0.461 5.011 4.550 0.000 0.000 0.341 200 Y C 0.400 176.265 175.900 -0.057 0.000 0.965 200 Y CA -0.746 57.361 58.100 0.011 0.000 1.180 200 Y CB 1.356 39.857 38.460 0.069 0.000 1.139 200 Y HN 0.591 nan 8.280 nan 0.000 0.502 201 S N 6.133 121.749 115.700 -0.139 0.000 2.438 201 S HA 0.628 5.098 4.470 0.000 0.000 0.316 201 S C -0.959 173.584 174.600 -0.095 0.000 1.084 201 S CA -0.413 57.658 58.200 -0.215 0.000 1.107 201 S CB -0.474 62.707 63.200 -0.032 0.000 0.981 201 S HN 0.704 nan 8.310 nan 0.000 0.466 202 c N 3.971 122.549 118.600 -0.036 0.000 2.435 202 c HA 0.544 5.114 4.570 0.000 0.000 0.333 202 c C 1.068 175.281 174.090 0.205 0.000 1.202 202 c CA -0.745 55.630 56.329 0.077 0.000 1.830 202 c CB 1.157 43.635 42.510 -0.053 0.000 2.326 202 c HN 0.925 nan 8.230 nan 0.000 0.507 203 E N 0.435 120.781 120.200 0.245 0.000 2.548 203 E HA -0.033 4.317 4.350 0.000 0.000 0.206 203 E C 1.011 177.777 176.600 0.278 0.000 1.005 203 E CA -0.248 56.349 56.400 0.328 0.000 0.951 203 E CB 0.228 30.201 29.700 0.456 0.000 1.035 203 E HN 0.866 nan 8.360 nan 0.000 0.470 204 W N 3.205 124.188 121.300 -0.529 0.000 2.280 204 W HA -0.192 4.468 4.660 0.000 0.000 0.332 204 W C -1.239 175.137 176.519 -0.238 0.000 1.300 204 W CA 1.810 58.720 57.345 -0.725 0.000 1.274 204 W CB -1.701 27.147 29.460 -1.019 0.000 1.141 204 W HN 0.154 nan 8.180 nan 0.000 0.474 205 P HA -0.156 nan 4.420 nan 0.000 0.217 205 P C 1.989 179.299 177.300 0.016 0.000 1.151 205 P CA 1.687 64.659 63.100 -0.213 0.000 0.828 205 P CB -0.491 31.141 31.700 -0.113 0.000 0.788 206 L N -1.342 120.028 121.223 0.245 0.000 2.079 206 L HA -0.131 4.209 4.340 0.000 0.000 0.210 206 L C 1.774 178.686 176.870 0.070 0.000 1.081 206 L CA 1.916 56.894 54.840 0.229 0.000 0.752 206 L CB -1.375 40.713 42.059 0.048 0.000 0.896 206 L HN -0.073 nan 8.230 nan 0.000 0.433 207 Y N -1.980 118.446 120.300 0.211 0.000 2.461 207 Y HA 0.107 4.657 4.550 0.000 0.000 0.277 207 Y C 2.036 178.124 175.900 0.313 0.000 1.182 207 Y CA 0.468 58.704 58.100 0.228 0.000 1.276 207 Y CB 0.005 38.599 38.460 0.223 0.000 1.087 207 Y HN 0.251 nan 8.280 nan 0.000 0.519 208 M N -2.037 117.754 119.600 0.319 0.000 2.552 208 M HA 0.029 4.509 4.480 0.000 0.000 0.264 208 M C 1.221 177.645 176.300 0.207 0.000 1.159 208 M CA 1.013 56.474 55.300 0.268 0.000 1.176 208 M CB 0.054 32.652 32.600 -0.002 0.000 1.327 208 M HN 0.314 nan 8.290 nan 0.000 0.481 209 W N 1.557 122.949 121.300 0.153 0.000 2.304 209 W HA -0.206 4.454 4.660 0.000 0.000 0.315 209 W C -0.782 175.755 176.519 0.029 0.000 1.233 209 W CA 1.265 58.677 57.345 0.112 0.000 1.261 209 W CB -2.175 27.360 29.460 0.124 0.000 1.150 209 W HN 0.235 nan 8.180 nan 0.000 0.494 210 P HA -0.208 nan 4.420 nan 0.000 0.219 210 P C 0.770 177.855 177.300 -0.358 0.000 1.144 210 P CA 1.737 64.705 63.100 -0.220 0.000 0.806 210 P CB -0.296 31.102 31.700 -0.503 0.000 0.771 211 F N -2.432 117.589 119.950 0.119 0.000 2.482 211 F HA 0.244 4.771 4.527 0.000 0.000 0.278 211 F C 1.444 177.287 175.800 0.073 0.000 0.969 211 F CA 0.274 58.322 58.000 0.082 0.000 1.223 211 F CB -0.093 38.945 39.000 0.063 0.000 1.140 211 F HN -0.305 nan 8.300 nan 0.000 0.672 212 Q N 0.309 120.264 119.800 0.259 0.000 2.553 212 Q HA 0.284 4.624 4.340 0.000 0.000 0.293 212 Q C -1.112 174.891 176.000 0.004 0.000 1.038 212 Q CA -1.201 54.675 55.803 0.120 0.000 0.777 212 Q CB 2.701 31.476 28.738 0.062 0.000 1.487 212 Q HN 0.079 nan 8.270 nan 0.000 0.426 213 K N 0.499 120.886 120.400 -0.023 0.000 2.416 213 K HA 0.298 4.618 4.320 0.000 0.000 0.283 213 K C -2.509 173.837 176.600 -0.423 0.000 1.037 213 K CA -1.204 54.951 56.287 -0.221 0.000 0.995 213 K CB -0.172 32.337 32.500 0.014 0.000 0.938 213 K HN 0.077 nan 8.250 nan 0.000 0.475 214 P HA -0.005 nan 4.420 nan 0.000 0.271 214 P C -0.940 175.912 177.300 -0.746 0.000 1.218 214 P CA -0.411 62.166 63.100 -0.873 0.000 0.780 214 P CB 0.475 31.371 31.700 -1.340 0.000 0.901 215 N N 1.990 120.297 118.700 -0.656 0.000 2.439 215 N HA 0.049 4.789 4.740 0.000 0.000 0.243 215 N C 0.203 175.326 175.510 -0.645 0.000 1.088 215 N CA 0.073 52.834 53.050 -0.482 0.000 0.940 215 N CB -0.114 38.177 38.487 -0.328 0.000 1.180 215 N HN 0.301 nan 8.380 nan 0.000 0.505 216 Y N 1.603 121.654 120.300 -0.414 0.000 2.373 216 Y HA -0.074 4.476 4.550 0.000 0.000 0.293 216 Y C 2.270 177.895 175.900 -0.458 0.000 1.129 216 Y CA 0.985 58.782 58.100 -0.505 0.000 1.226 216 Y CB -0.003 38.259 38.460 -0.330 0.000 1.000 216 Y HN 0.441 nan 8.280 nan 0.000 0.549 217 T N -0.379 114.074 114.554 -0.167 0.000 2.720 217 T HA -0.234 4.116 4.350 0.000 0.000 0.268 217 T C 1.787 176.373 174.700 -0.190 0.000 1.037 217 T CA 1.696 63.708 62.100 -0.146 0.000 1.144 217 T CB -0.165 68.648 68.868 -0.092 0.000 0.864 217 T HN 0.434 nan 8.240 nan 0.000 0.444 218 E N 0.341 120.393 120.200 -0.246 0.000 2.072 218 E HA -0.074 4.276 4.350 0.000 0.000 0.191 218 E C 2.182 178.622 176.600 -0.268 0.000 0.985 218 E CA 0.800 57.091 56.400 -0.182 0.000 0.801 218 E CB -0.152 29.418 29.700 -0.218 0.000 0.750 218 E HN 0.475 nan 8.360 nan 0.000 0.452 219 I N 0.809 120.935 120.570 -0.739 0.000 2.179 219 I HA -0.279 3.891 4.170 0.000 0.000 0.242 219 I C 2.815 178.638 176.117 -0.489 0.000 1.088 219 I CA 1.315 62.078 61.300 -0.895 0.000 1.357 219 I CB -0.313 36.885 38.000 -1.337 0.000 1.051 219 I HN 0.085 nan 8.210 nan 0.000 0.409 220 R N 1.071 121.205 120.500 -0.610 0.000 2.117 220 R HA -0.268 4.072 4.340 0.000 0.000 0.243 220 R C 2.270 178.556 176.300 -0.023 0.000 1.143 220 R CA 1.826 57.756 56.100 -0.282 0.000 0.968 220 R CB -0.387 29.826 30.300 -0.145 0.000 0.863 220 R HN 0.410 nan 8.270 nan 0.000 0.444 221 Q N -0.901 118.850 119.800 -0.081 0.000 2.170 221 Q HA -0.194 4.146 4.340 0.000 0.000 0.203 221 Q C 0.804 176.676 176.000 -0.212 0.000 0.976 221 Q CA 1.693 57.390 55.803 -0.176 0.000 0.858 221 Q CB 0.084 28.644 28.738 -0.296 0.000 0.907 221 Q HN 0.568 nan 8.270 nan 0.000 0.433 222 Y N -2.122 118.277 120.300 0.166 0.000 2.498 222 Y HA 0.203 4.753 4.550 0.000 0.000 0.259 222 Y C 0.444 176.584 175.900 0.401 0.000 1.086 222 Y CA -0.530 57.751 58.100 0.302 0.000 1.287 222 Y CB 0.948 39.675 38.460 0.445 0.000 1.146 222 Y HN 0.015 nan 8.280 nan 0.000 0.523 223 c N 0.224 119.093 118.600 0.449 0.000 2.507 223 c HA 0.234 4.804 4.570 0.000 0.000 0.319 223 c C 1.220 175.560 174.090 0.416 0.000 1.208 223 c CA -0.951 55.618 56.329 0.399 0.000 1.619 223 c CB 1.110 43.853 42.510 0.388 0.000 2.230 223 c HN 0.466 nan 8.230 nan 0.000 0.492 224 N N 0.036 118.877 118.700 0.235 0.000 2.300 224 N HA 0.011 4.751 4.740 0.000 0.000 0.179 224 N C -0.119 175.472 175.510 0.136 0.000 1.016 224 N CA 1.011 54.158 53.050 0.161 0.000 0.876 224 N CB 0.088 38.640 38.487 0.109 0.000 0.979 224 N HN 0.914 nan 8.380 nan 0.000 0.432 225 H N -3.273 115.892 119.070 0.158 0.000 3.014 225 H HA 0.498 5.054 4.556 0.000 0.000 0.337 225 H C -1.914 173.509 175.328 0.158 0.000 1.320 225 H CA -1.512 54.462 56.048 -0.123 0.000 1.128 225 H CB 0.230 29.975 29.762 -0.029 0.000 1.862 225 H HN 0.117 nan 8.280 nan 0.000 0.536 226 W N -0.054 121.445 121.300 0.331 0.000 3.211 226 W HA 0.601 5.261 4.660 0.000 0.000 0.335 226 W C -1.248 175.428 176.519 0.261 0.000 1.113 226 W CA -1.255 56.228 57.345 0.229 0.000 1.235 226 W CB 1.135 30.696 29.460 0.168 0.000 1.365 226 W HN 0.416 nan 8.180 nan 0.000 0.476 227 R N 2.906 123.649 120.500 0.405 0.000 2.421 227 R HA 0.079 4.419 4.340 0.000 0.000 0.305 227 R C 0.086 176.606 176.300 0.367 0.000 1.039 227 R CA 0.275 56.567 56.100 0.320 0.000 1.003 227 R CB 0.500 30.953 30.300 0.255 0.000 0.959 227 R HN 0.855 nan 8.270 nan 0.000 0.427 228 N N 0.823 119.727 118.700 0.339 0.000 2.432 228 N HA 0.022 4.762 4.740 0.000 0.000 0.174 228 N C -0.324 175.197 175.510 0.019 0.000 1.037 228 N CA 0.357 53.629 53.050 0.370 0.000 0.892 228 N CB 0.284 39.044 38.487 0.455 0.000 1.049 228 N HN 0.288 nan 8.380 nan 0.000 0.442 229 F N 0.736 120.481 119.950 -0.342 0.000 2.640 229 F HA 0.649 5.176 4.527 0.000 0.000 0.324 229 F C -0.802 174.827 175.800 -0.285 0.000 1.077 229 F CA -1.620 56.021 58.000 -0.598 0.000 0.965 229 F CB 0.835 39.336 39.000 -0.831 0.000 1.351 229 F HN -0.166 nan 8.300 nan 0.000 0.487 230 A N 2.208 124.318 122.820 -1.184 0.000 2.586 230 A HA 0.130 4.450 4.320 0.000 0.000 0.231 230 A C -0.486 176.892 177.584 -0.342 0.000 1.055 230 A CA -0.064 51.514 52.037 -0.765 0.000 0.756 230 A CB -0.469 17.958 19.000 -0.954 0.000 0.988 230 A HN 0.635 nan 8.150 nan 0.000 0.509 231 D N 0.560 120.860 120.400 -0.167 0.000 2.533 231 D HA 0.080 4.720 4.640 0.000 0.000 0.236 231 D C 0.451 176.769 176.300 0.030 0.000 1.137 231 D CA 0.571 54.569 54.000 -0.003 0.000 0.867 231 D CB 0.198 41.040 40.800 0.070 0.000 1.170 231 D HN 0.497 nan 8.370 nan 0.000 0.474 232 I N 1.880 122.514 120.570 0.108 0.000 2.836 232 I HA -0.015 4.155 4.170 0.000 0.000 0.285 232 I C 0.425 176.597 176.117 0.093 0.000 1.174 232 I CA 0.024 61.397 61.300 0.120 0.000 1.405 232 I CB 0.520 38.617 38.000 0.162 0.000 1.385 232 I HN 0.432 nan 8.210 nan 0.000 0.594 233 D N 4.290 124.731 120.400 0.068 0.000 2.687 233 D HA 0.182 4.822 4.640 0.000 0.000 0.264 233 D C -0.937 175.388 176.300 0.042 0.000 1.091 233 D CA -0.546 53.484 54.000 0.049 0.000 1.123 233 D CB 0.543 41.366 40.800 0.038 0.000 1.407 233 D HN 0.308 nan 8.370 nan 0.000 0.591 234 D N -0.421 120.002 120.400 0.038 0.000 2.713 234 D HA 0.283 4.923 4.640 0.000 0.000 0.229 234 D C -0.952 175.390 176.300 0.071 0.000 1.136 234 D CA -0.019 54.010 54.000 0.048 0.000 1.010 234 D CB -0.842 40.002 40.800 0.073 0.000 1.084 234 D HN 0.458 nan 8.370 nan 0.000 0.495 235 S N 0.996 116.744 115.700 0.080 0.000 2.537 235 S HA 0.168 4.638 4.470 0.000 0.000 0.270 235 S C 0.641 175.349 174.600 0.179 0.000 1.142 235 S CA -1.047 57.224 58.200 0.119 0.000 0.870 235 S CB 0.528 63.780 63.200 0.086 0.000 1.112 235 S HN 0.399 nan 8.310 nan 0.000 0.466 236 W N 3.497 124.799 121.300 0.004 0.000 2.363 236 W HA -0.118 4.542 4.660 0.000 0.000 0.296 236 W C 1.686 178.221 176.519 0.027 0.000 1.212 236 W CA 1.591 58.938 57.345 0.003 0.000 1.260 236 W CB -0.134 29.324 29.460 -0.003 0.000 1.131 236 W HN 0.994 nan 8.180 nan 0.000 0.530 237 K N 0.568 120.929 120.400 -0.065 0.000 2.059 237 K HA -0.288 4.032 4.320 0.000 0.000 0.212 237 K C 2.316 178.836 176.600 -0.132 0.000 1.050 237 K CA 2.252 58.441 56.287 -0.162 0.000 0.927 237 K CB -0.676 31.802 32.500 -0.037 0.000 0.714 237 K HN 0.030 nan 8.250 nan 0.000 0.447 238 S N 0.095 115.778 115.700 -0.028 0.000 2.368 238 S HA -0.081 4.390 4.470 0.000 0.000 0.224 238 S C 1.934 176.569 174.600 0.059 0.000 1.029 238 S CA 1.029 59.252 58.200 0.038 0.000 0.988 238 S CB -0.200 63.039 63.200 0.065 0.000 0.838 238 S HN 0.301 nan 8.310 nan 0.000 0.462 239 I N 1.907 122.483 120.570 0.010 0.000 2.127 239 I HA -0.154 4.016 4.170 0.000 0.000 0.241 239 I C 2.400 178.469 176.117 -0.079 0.000 1.075 239 I CA 1.533 62.862 61.300 0.050 0.000 1.334 239 I CB -1.419 36.638 38.000 0.095 0.000 1.040 239 I HN 0.352 nan 8.210 nan 0.000 0.405 240 K N 0.924 121.068 120.400 -0.427 0.000 2.044 240 K HA -0.210 4.110 4.320 0.000 0.000 0.210 240 K C 2.261 178.772 176.600 -0.149 0.000 1.049 240 K CA 2.245 58.269 56.287 -0.438 0.000 0.927 240 K CB -0.268 31.819 32.500 -0.689 0.000 0.713 240 K HN 0.444 nan 8.250 nan 0.000 0.443 241 S N 0.791 116.455 115.700 -0.060 0.000 2.402 241 S HA -0.091 4.379 4.470 0.000 0.000 0.229 241 S C 2.004 176.625 174.600 0.034 0.000 1.021 241 S CA 0.796 59.032 58.200 0.060 0.000 0.974 241 S CB -0.414 62.899 63.200 0.188 0.000 0.800 241 S HN 0.214 nan 8.310 nan 0.000 0.484 242 I N 1.189 121.834 120.570 0.124 0.000 2.252 242 I HA -0.103 4.067 4.170 0.000 0.000 0.245 242 I C 2.432 178.556 176.117 0.012 0.000 1.102 242 I CA 1.049 62.385 61.300 0.060 0.000 1.385 242 I CB -0.354 37.828 38.000 0.304 0.000 1.064 242 I HN 0.280 nan 8.210 nan 0.000 0.414 243 L N 0.243 121.503 121.223 0.061 0.000 2.027 243 L HA -0.223 4.118 4.340 0.000 0.000 0.206 243 L C 2.124 179.115 176.870 0.203 0.000 1.074 243 L CA 1.277 56.185 54.840 0.113 0.000 0.745 243 L CB -0.677 41.418 42.059 0.060 0.000 0.898 243 L HN 0.248 nan 8.230 nan 0.000 0.433 244 D N -1.024 119.429 120.400 0.090 0.000 2.178 244 D HA -0.219 4.422 4.640 0.000 0.000 0.202 244 D C 1.751 178.063 176.300 0.020 0.000 0.974 244 D CA 0.977 55.015 54.000 0.064 0.000 0.841 244 D CB -0.206 40.595 40.800 0.001 0.000 0.953 244 D HN 0.419 nan 8.370 nan 0.000 0.478 245 W N 1.620 122.738 121.300 -0.304 0.000 2.381 245 W HA -0.161 4.499 4.660 0.000 0.000 0.301 245 W C 2.117 178.520 176.519 -0.193 0.000 1.205 245 W CA 1.716 58.805 57.345 -0.427 0.000 1.285 245 W CB -0.242 28.499 29.460 -1.198 0.000 1.133 245 W HN -0.180 nan 8.180 nan 0.000 0.521 246 T N -0.204 114.428 114.554 0.130 0.000 2.708 246 T HA -0.245 4.106 4.350 0.000 0.000 0.266 246 T C 1.997 176.671 174.700 -0.042 0.000 1.037 246 T CA 2.372 64.544 62.100 0.119 0.000 1.146 246 T CB -0.871 68.161 68.868 0.273 0.000 0.865 246 T HN 0.308 nan 8.240 nan 0.000 0.435 247 S N 1.112 116.831 115.700 0.032 0.000 2.406 247 S HA -0.030 4.440 4.470 0.000 0.000 0.228 247 S C 1.839 176.338 174.600 -0.169 0.000 1.020 247 S CA 0.446 58.551 58.200 -0.159 0.000 0.965 247 S CB -0.847 62.222 63.200 -0.218 0.000 0.798 247 S HN 0.439 nan 8.310 nan 0.000 0.488 248 F N 3.110 122.892 119.950 -0.280 0.000 2.186 248 F HA 0.145 4.672 4.527 0.000 0.000 0.299 248 F C 1.727 177.294 175.800 -0.387 0.000 1.090 248 F CA 1.163 58.976 58.000 -0.312 0.000 1.307 248 F CB -0.203 38.602 39.000 -0.324 0.000 1.019 248 F HN 0.202 nan 8.300 nan 0.000 0.489 249 N N 0.606 119.012 118.700 -0.490 0.000 2.235 249 N HA -0.033 4.708 4.740 0.000 0.000 0.209 249 N C 1.565 176.848 175.510 -0.378 0.000 1.122 249 N CA 0.440 53.154 53.050 -0.561 0.000 0.845 249 N CB 0.031 37.929 38.487 -0.981 0.000 1.004 249 N HN 0.617 nan 8.380 nan 0.000 0.499 250 Q N 0.881 120.495 119.800 -0.310 0.000 2.170 250 Q HA -0.096 4.245 4.340 0.000 0.000 0.203 250 Q C 1.018 176.910 176.000 -0.181 0.000 0.976 250 Q CA 1.222 56.903 55.803 -0.204 0.000 0.858 250 Q CB -0.254 28.375 28.738 -0.182 0.000 0.907 250 Q HN 0.281 nan 8.270 nan 0.000 0.433 251 E N 0.631 120.703 120.200 -0.213 0.000 2.204 251 E HA -0.140 4.210 4.350 0.000 0.000 0.195 251 E C 2.095 178.612 176.600 -0.139 0.000 0.990 251 E CA 0.878 57.172 56.400 -0.176 0.000 0.821 251 E CB 0.075 29.662 29.700 -0.188 0.000 0.750 251 E HN 0.401 nan 8.360 nan 0.000 0.477 252 R N 0.082 120.495 120.500 -0.144 0.000 2.080 252 R HA 0.000 4.340 4.340 0.000 0.000 0.222 252 R C 2.466 178.651 176.300 -0.190 0.000 1.107 252 R CA 1.285 57.322 56.100 -0.104 0.000 0.980 252 R CB -0.043 30.247 30.300 -0.016 0.000 0.879 252 R HN 0.291 nan 8.270 nan 0.000 0.439 253 I N -3.722 116.719 120.570 -0.215 0.000 4.139 253 I HA 0.112 4.282 4.170 0.000 0.000 0.320 253 I C 1.685 177.758 176.117 -0.073 0.000 1.290 253 I CA 0.113 61.255 61.300 -0.263 0.000 1.253 253 I CB 0.175 38.042 38.000 -0.221 0.000 1.122 253 I HN -0.243 nan 8.210 nan 0.000 0.421 254 V N 2.371 122.261 119.914 -0.039 0.000 2.261 254 V HA -0.234 3.886 4.120 0.000 0.000 0.246 254 V C 2.049 178.169 176.094 0.044 0.000 1.047 254 V CA 2.469 64.789 62.300 0.033 0.000 1.015 254 V CB -0.696 31.153 31.823 0.042 0.000 0.642 254 V HN 0.457 nan 8.190 nan 0.000 0.446 255 D N 0.001 120.402 120.400 0.003 0.000 2.317 255 D HA -0.070 4.570 4.640 0.000 0.000 0.211 255 D C 2.023 178.334 176.300 0.019 0.000 0.966 255 D CA 1.399 55.404 54.000 0.007 0.000 0.876 255 D CB 0.002 40.789 40.800 -0.021 0.000 0.927 255 D HN 0.534 nan 8.370 nan 0.000 0.519 256 V N -1.145 118.788 119.914 0.032 0.000 2.871 256 V HA 0.177 4.297 4.120 0.000 0.000 0.256 256 V C 1.191 177.372 176.094 0.146 0.000 1.082 256 V CA 0.326 62.673 62.300 0.078 0.000 1.105 256 V CB -1.000 30.872 31.823 0.082 0.000 0.713 256 V HN 0.043 nan 8.190 nan 0.000 0.473 257 A N 0.316 123.214 122.820 0.130 0.000 2.407 257 A HA 0.696 5.016 4.320 0.000 0.000 0.248 257 A C 0.574 178.082 177.584 -0.125 0.000 1.082 257 A CA 0.662 52.725 52.037 0.043 0.000 0.785 257 A CB -0.268 18.822 19.000 0.151 0.000 1.020 257 A HN 1.575 nan 8.150 nan 0.000 0.489 258 G N 0.682 109.145 108.800 -0.561 0.000 2.338 258 G HA2 0.471 4.431 3.960 0.000 0.000 0.295 258 G HA3 0.471 4.431 3.960 0.000 0.000 0.295 258 G C -3.521 170.668 174.900 -1.186 0.000 1.461 258 G CA -0.850 43.894 45.100 -0.593 0.000 0.817 258 G HN 0.461 nan 8.290 nan 0.000 0.556 259 P HA 0.234 nan 4.420 nan 0.000 0.255 259 P C 1.122 178.238 177.300 -0.306 0.000 1.161 259 P CA 2.443 65.400 63.100 -0.238 0.000 0.768 259 P CB 0.518 32.224 31.700 0.011 0.000 0.746 260 G N 2.478 111.119 108.800 -0.263 0.000 2.194 260 G HA2 -0.075 3.885 3.960 0.000 0.000 0.236 260 G HA3 -0.075 3.885 3.960 0.000 0.000 0.236 260 G C 0.323 175.095 174.900 -0.214 0.000 0.987 260 G CA -0.312 44.715 45.100 -0.122 0.000 0.635 260 G HN 0.929 nan 8.290 nan 0.000 0.520 261 G N -0.746 107.654 108.800 -0.668 0.000 2.513 261 G HA2 0.517 4.478 3.960 0.000 0.000 0.282 261 G HA3 0.517 4.478 3.960 0.000 0.000 0.282 261 G C -0.849 173.461 174.900 -0.985 0.000 1.397 261 G CA -0.490 44.348 45.100 -0.436 0.000 1.291 261 G HN 0.490 nan 8.290 nan 0.000 0.596 262 W N 1.342 122.207 121.300 -0.725 0.000 2.761 262 W HA 0.468 5.128 4.660 0.000 0.000 0.340 262 W C 0.114 175.901 176.519 -1.221 0.000 1.072 262 W CA -1.150 55.789 57.345 -0.675 0.000 1.215 262 W CB 1.618 30.870 29.460 -0.347 0.000 1.420 262 W HN 0.252 nan 8.180 nan 0.000 0.519 263 N N 2.216 120.652 118.700 -0.440 0.000 2.492 263 N HA -0.006 4.734 4.740 0.000 0.000 0.262 263 N C -1.056 174.353 175.510 -0.167 0.000 1.202 263 N CA 0.399 53.260 53.050 -0.315 0.000 0.926 263 N CB 0.914 39.441 38.487 0.066 0.000 1.078 263 N HN 0.404 nan 8.380 nan 0.000 0.454 264 D N 2.014 122.377 120.400 -0.062 0.000 2.453 264 D HA 0.252 4.892 4.640 0.000 0.000 0.238 264 D C -1.970 174.383 176.300 0.089 0.000 1.088 264 D CA -2.048 51.975 54.000 0.037 0.000 0.854 264 D CB 1.412 42.306 40.800 0.157 0.000 1.076 264 D HN 0.243 nan 8.370 nan 0.000 0.533 265 P HA 0.162 nan 4.420 nan 0.000 0.253 265 P C -0.433 177.030 177.300 0.271 0.000 1.260 265 P CA 0.013 63.107 63.100 -0.009 0.000 0.800 265 P CB 0.337 31.728 31.700 -0.516 0.000 1.162 266 D N -1.357 119.236 120.400 0.321 0.000 10.438 266 D HA -0.113 4.528 4.640 0.000 0.000 0.353 266 D C -0.193 176.394 176.300 0.478 0.000 3.090 266 D CA -0.000 54.220 54.000 0.366 0.000 2.541 266 D CB -0.944 40.031 40.800 0.292 0.000 1.239 266 D HN -0.101 nan 8.370 nan 0.000 0.972 267 M N 0.613 120.396 119.600 0.306 0.000 2.252 267 M HA 0.126 4.607 4.480 0.000 0.000 0.329 267 M C 0.319 176.652 176.300 0.054 0.000 1.101 267 M CA 0.296 55.722 55.300 0.210 0.000 1.117 267 M CB 0.182 32.848 32.600 0.110 0.000 1.563 267 M HN 0.199 nan 8.290 nan 0.000 0.445 268 L N 3.073 124.270 121.223 -0.043 0.000 2.410 268 L HA 0.091 4.431 4.340 0.000 0.000 0.273 268 L C 0.825 177.591 176.870 -0.173 0.000 1.152 268 L CA -0.458 54.235 54.840 -0.244 0.000 0.855 268 L CB 0.447 42.406 42.059 -0.166 0.000 1.129 268 L HN 0.689 nan 8.230 nan 0.000 0.463 269 V N 1.096 120.884 119.914 -0.210 0.000 3.276 269 V HA 0.284 4.404 4.120 0.000 0.000 0.319 269 V C 0.735 176.746 176.094 -0.138 0.000 1.427 269 V CA -0.371 61.844 62.300 -0.142 0.000 1.102 269 V CB -0.370 31.393 31.823 -0.099 0.000 1.020 269 V HN 0.512 nan 8.190 nan 0.000 0.456 270 I N 2.872 123.354 120.570 -0.146 0.000 2.775 270 I HA 0.434 4.604 4.170 0.000 0.000 0.290 270 I C 1.554 177.622 176.117 -0.082 0.000 1.203 270 I CA 1.858 63.098 61.300 -0.099 0.000 1.433 270 I CB 0.317 38.273 38.000 -0.073 0.000 1.354 270 I HN 0.509 nan 8.210 nan 0.000 0.579 271 G N 3.639 112.391 108.800 -0.080 0.000 2.179 271 G HA2 -0.216 3.744 3.960 0.000 0.000 0.220 271 G HA3 -0.216 3.744 3.960 0.000 0.000 0.220 271 G C 0.384 175.120 174.900 -0.274 0.000 0.990 271 G CA -0.170 44.869 45.100 -0.102 0.000 0.646 271 G HN 0.594 nan 8.290 nan 0.000 0.517 272 N N -0.513 117.972 118.700 -0.359 0.000 2.616 272 N HA 0.632 5.372 4.740 0.000 0.000 0.278 272 N C 0.987 175.988 175.510 -0.848 0.000 1.309 272 N CA 0.684 53.274 53.050 -0.766 0.000 0.806 272 N CB -0.178 38.064 38.487 -0.409 0.000 1.157 272 N HN 0.139 nan 8.380 nan 0.000 0.401 273 F N -1.062 118.874 119.950 -0.023 0.000 2.819 273 F HA 0.394 4.921 4.527 0.000 0.000 0.325 273 F C 1.977 177.774 175.800 -0.005 0.000 1.041 273 F CA -0.300 57.690 58.000 -0.016 0.000 1.184 273 F CB -0.072 38.908 39.000 -0.033 0.000 1.019 273 F HN 0.376 nan 8.300 nan 0.000 0.590 274 G N 0.734 109.623 108.800 0.149 0.000 2.796 274 G HA2 0.265 4.225 3.960 0.000 0.000 0.210 274 G HA3 0.265 4.225 3.960 0.000 0.000 0.210 274 G C 0.421 175.370 174.900 0.082 0.000 1.146 274 G CA 0.115 45.284 45.100 0.115 0.000 0.779 274 G HN 0.053 nan 8.290 nan 0.000 0.535 275 L N 2.112 123.362 121.223 0.045 0.000 2.307 275 L HA 0.417 4.757 4.340 0.000 0.000 0.284 275 L C 0.689 177.552 176.870 -0.011 0.000 1.023 275 L CA -0.853 53.994 54.840 0.011 0.000 0.810 275 L CB 1.918 43.969 42.059 -0.014 0.000 1.231 275 L HN 0.125 nan 8.230 nan 0.000 0.423 276 S N 1.801 117.466 115.700 -0.058 0.000 2.589 276 S HA -0.037 4.433 4.470 0.000 0.000 0.265 276 S C 1.083 175.676 174.600 -0.011 0.000 1.342 276 S CA -0.533 57.648 58.200 -0.032 0.000 1.005 276 S CB 0.650 63.795 63.200 -0.092 0.000 0.909 276 S HN 0.912 nan 8.310 nan 0.000 0.555 277 W N 2.846 124.087 121.300 -0.097 0.000 2.305 277 W HA -0.271 4.389 4.660 0.000 0.000 0.308 277 W C 1.438 177.893 176.519 -0.106 0.000 1.226 277 W CA 2.008 59.303 57.345 -0.085 0.000 1.253 277 W CB -0.677 28.745 29.460 -0.063 0.000 1.146 277 W HN 0.758 nan 8.180 nan 0.000 0.507 278 N N 0.503 118.984 118.700 -0.365 0.000 2.188 278 N HA -0.198 4.542 4.740 0.000 0.000 0.184 278 N C 1.734 176.940 175.510 -0.507 0.000 1.018 278 N CA 1.856 54.608 53.050 -0.497 0.000 0.858 278 N CB -0.598 37.717 38.487 -0.286 0.000 0.989 278 N HN 0.487 nan 8.380 nan 0.000 0.426 279 Q N 0.748 120.262 119.800 -0.478 0.000 2.172 279 Q HA -0.058 4.282 4.340 0.000 0.000 0.200 279 Q C 1.992 177.830 176.000 -0.271 0.000 0.964 279 Q CA 0.930 56.451 55.803 -0.471 0.000 0.855 279 Q CB 0.010 28.460 28.738 -0.480 0.000 0.918 279 Q HN 0.440 nan 8.270 nan 0.000 0.444 280 Q N -0.162 119.460 119.800 -0.297 0.000 2.084 280 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 280 Q C 2.229 177.992 176.000 -0.394 0.000 0.978 280 Q CA 1.472 57.103 55.803 -0.288 0.000 0.844 280 Q CB -0.113 28.502 28.738 -0.205 0.000 0.898 280 Q HN 0.198 nan 8.270 nan 0.000 0.426 281 V N 0.743 120.275 119.914 -0.636 0.000 2.287 281 V HA -0.301 3.819 4.120 0.000 0.000 0.248 281 V C 2.204 178.118 176.094 -0.300 0.000 1.053 281 V CA 2.259 64.221 62.300 -0.565 0.000 1.027 281 V CB -0.854 30.534 31.823 -0.724 0.000 0.646 281 V HN 0.466 nan 8.190 nan 0.000 0.447 282 T N -0.930 113.473 114.554 -0.252 0.000 2.684 282 T HA -0.307 4.043 4.350 0.000 0.000 0.267 282 T C 1.901 176.570 174.700 -0.052 0.000 1.036 282 T CA 2.015 64.052 62.100 -0.105 0.000 1.148 282 T CB -0.242 68.624 68.868 -0.003 0.000 0.863 282 T HN 0.544 nan 8.240 nan 0.000 0.436 283 Q N -0.234 119.498 119.800 -0.112 0.000 2.050 283 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 283 Q C 2.333 178.233 176.000 -0.167 0.000 0.980 283 Q CA 1.406 57.063 55.803 -0.244 0.000 0.840 283 Q CB -0.170 28.257 28.738 -0.518 0.000 0.898 283 Q HN 0.355 nan 8.270 nan 0.000 0.424 284 M N 0.318 119.824 119.600 -0.157 0.000 2.067 284 M HA -0.128 4.353 4.480 0.000 0.000 0.260 284 M C 1.978 178.286 176.300 0.014 0.000 1.069 284 M CA 2.018 57.280 55.300 -0.063 0.000 1.117 284 M CB -0.627 31.930 32.600 -0.071 0.000 1.334 284 M HN 0.272 nan 8.290 nan 0.000 0.407 285 A N -0.057 122.745 122.820 -0.029 0.000 1.883 285 A HA -0.157 4.163 4.320 0.000 0.000 0.217 285 A C 2.092 179.674 177.584 -0.004 0.000 1.186 285 A CA 1.732 53.755 52.037 -0.024 0.000 0.624 285 A CB -1.078 17.884 19.000 -0.063 0.000 0.822 285 A HN 0.525 nan 8.150 nan 0.000 0.444 286 L N -1.894 119.339 121.223 0.016 0.000 2.156 286 L HA -0.100 4.240 4.340 0.000 0.000 0.208 286 L C 2.399 179.311 176.870 0.071 0.000 1.095 286 L CA 1.044 55.847 54.840 -0.062 0.000 0.770 286 L CB -1.289 40.656 42.059 -0.189 0.000 0.914 286 L HN 0.662 nan 8.230 nan 0.000 0.439 287 W N -0.039 121.178 121.300 -0.137 0.000 2.425 287 W HA -0.155 4.505 4.660 0.000 0.000 0.277 287 W C 2.359 178.816 176.519 -0.104 0.000 1.231 287 W CA 0.713 57.999 57.345 -0.098 0.000 1.248 287 W CB 0.085 29.504 29.460 -0.068 0.000 1.117 287 W HN 0.189 nan 8.180 nan 0.000 0.568 288 A N 0.365 123.246 122.820 0.101 0.000 1.872 288 A HA -0.167 4.153 4.320 0.000 0.000 0.214 288 A C 1.787 179.357 177.584 -0.024 0.000 1.187 288 A CA 1.182 53.224 52.037 0.008 0.000 0.614 288 A CB -0.877 18.128 19.000 0.008 0.000 0.826 288 A HN 0.053 nan 8.150 nan 0.000 0.442 289 I N -0.291 120.271 120.570 -0.015 0.000 2.208 289 I HA -0.234 3.936 4.170 0.000 0.000 0.245 289 I C 2.258 178.387 176.117 0.020 0.000 1.097 289 I CA 1.608 62.913 61.300 0.007 0.000 1.363 289 I CB -1.055 36.956 38.000 0.018 0.000 1.051 289 I HN 0.370 nan 8.210 nan 0.000 0.413 290 M N 0.126 119.702 119.600 -0.041 0.000 2.618 290 M HA 0.154 4.634 4.480 0.000 0.000 0.240 290 M C 0.907 177.172 176.300 -0.058 0.000 1.123 290 M CA 0.300 55.576 55.300 -0.040 0.000 1.060 290 M CB -0.081 32.406 32.600 -0.189 0.000 1.535 290 M HN 0.287 nan 8.290 nan 0.000 0.507 291 A N 1.154 123.919 122.820 -0.093 0.000 2.610 291 A HA -0.077 4.243 4.320 0.000 0.000 0.299 291 A C 0.389 177.793 177.584 -0.299 0.000 1.487 291 A CA 0.579 52.496 52.037 -0.200 0.000 0.743 291 A CB -2.030 16.948 19.000 -0.037 0.000 1.070 291 A HN 0.648 nan 8.150 nan 0.000 0.439 292 A N 0.394 123.046 122.820 -0.280 0.000 2.310 292 A HA 0.737 5.057 4.320 0.000 0.000 0.299 292 A C -1.977 175.417 177.584 -0.317 0.000 1.147 292 A CA -1.733 50.134 52.037 -0.283 0.000 0.818 292 A CB 0.289 19.072 19.000 -0.362 0.000 1.096 292 A HN 0.375 nan 8.150 nan 0.000 0.495 293 P HA 0.107 nan 4.420 nan 0.000 0.264 293 P C -0.852 176.293 177.300 -0.258 0.000 1.183 293 P CA 0.501 63.316 63.100 -0.476 0.000 0.763 293 P CB 0.266 31.652 31.700 -0.522 0.000 0.807 294 L N 4.442 125.442 121.223 -0.372 0.000 2.360 294 L HA 0.368 4.708 4.340 0.000 0.000 0.265 294 L C -0.288 176.494 176.870 -0.146 0.000 1.066 294 L CA -0.244 54.535 54.840 -0.101 0.000 0.929 294 L CB -0.453 41.592 42.059 -0.023 0.000 1.306 294 L HN 0.306 nan 8.230 nan 0.000 0.434 295 F N 2.469 122.510 119.950 0.152 0.000 2.308 295 F HA 0.420 4.947 4.527 0.000 0.000 0.370 295 F C 0.666 176.480 175.800 0.023 0.000 1.100 295 F CA -0.661 57.411 58.000 0.121 0.000 1.108 295 F CB 1.127 40.178 39.000 0.084 0.000 1.293 295 F HN 0.327 nan 8.300 nan 0.000 0.478 296 M N 2.277 121.958 119.600 0.135 0.000 2.239 296 M HA 0.100 4.580 4.480 0.000 0.000 0.348 296 M C 0.334 176.468 176.300 -0.275 0.000 1.239 296 M CA 0.436 55.693 55.300 -0.073 0.000 1.114 296 M CB 0.691 33.192 32.600 -0.165 0.000 1.641 296 M HN 0.424 nan 8.290 nan 0.000 0.453 297 S N 3.549 119.095 115.700 -0.256 0.000 2.667 297 S HA 0.556 5.026 4.470 0.000 0.000 0.304 297 S C -1.114 173.376 174.600 -0.184 0.000 1.135 297 S CA -0.766 57.211 58.200 -0.371 0.000 1.125 297 S CB -0.004 63.063 63.200 -0.222 0.000 0.996 297 S HN 0.866 nan 8.310 nan 0.000 0.474 298 N N 2.084 120.769 118.700 -0.026 0.000 3.378 298 N HA 0.363 5.103 4.740 0.000 0.000 0.294 298 N C -2.164 173.592 175.510 0.410 0.000 1.544 298 N CA -0.759 52.344 53.050 0.089 0.000 0.872 298 N CB 0.456 38.938 38.487 -0.007 0.000 1.670 298 N HN 0.225 nan 8.380 nan 0.000 0.551 299 D N 0.241 120.781 120.400 0.232 0.000 2.427 299 D HA 0.342 4.982 4.640 0.000 0.000 0.226 299 D C 0.707 177.081 176.300 0.122 0.000 1.076 299 D CA -0.443 53.746 54.000 0.316 0.000 0.849 299 D CB 0.680 41.669 40.800 0.315 0.000 1.052 299 D HN 0.589 nan 8.370 nan 0.000 0.515 300 L N 3.054 124.275 121.223 -0.002 0.000 2.362 300 L HA -0.056 4.284 4.340 0.000 0.000 0.219 300 L C 2.114 178.951 176.870 -0.054 0.000 1.134 300 L CA 0.665 55.446 54.840 -0.098 0.000 0.807 300 L CB -0.037 41.829 42.059 -0.322 0.000 0.927 300 L HN 0.234 nan 8.230 nan 0.000 0.447 301 R N -1.120 119.294 120.500 -0.142 0.000 2.153 301 R HA 0.025 4.365 4.340 0.000 0.000 0.218 301 R C 0.135 176.124 176.300 -0.517 0.000 1.072 301 R CA 0.656 56.547 56.100 -0.349 0.000 0.990 301 R CB 0.080 30.083 30.300 -0.495 0.000 0.889 301 R HN 0.377 nan 8.270 nan 0.000 0.452 302 H N -0.250 118.857 119.070 0.061 0.000 2.607 302 H HA 0.343 4.899 4.556 0.000 0.000 0.248 302 H C -1.153 174.191 175.328 0.027 0.000 1.355 302 H CA -0.423 55.655 56.048 0.050 0.000 1.524 302 H CB 0.585 30.384 29.762 0.063 0.000 1.563 302 H HN 0.051 nan 8.280 nan 0.000 0.509 303 I N 1.937 122.574 120.570 0.111 0.000 2.607 303 I HA 0.213 4.383 4.170 0.000 0.000 0.290 303 I C 0.017 176.182 176.117 0.080 0.000 1.129 303 I CA -0.554 60.797 61.300 0.085 0.000 1.042 303 I CB 1.678 39.754 38.000 0.127 0.000 1.242 303 I HN 0.395 nan 8.210 nan 0.000 0.421 304 S N 6.328 122.058 115.700 0.050 0.000 2.579 304 S HA 0.316 4.786 4.470 0.000 0.000 0.275 304 S C -1.978 172.643 174.600 0.034 0.000 1.345 304 S CA -0.658 57.561 58.200 0.031 0.000 1.031 304 S CB 0.837 64.042 63.200 0.008 0.000 0.892 304 S HN 0.542 nan 8.310 nan 0.000 0.529 305 P HA -0.124 nan 4.420 nan 0.000 0.218 305 P C 1.627 178.911 177.300 -0.027 0.000 1.148 305 P CA 1.098 64.187 63.100 -0.018 0.000 0.822 305 P CB 0.032 31.707 31.700 -0.040 0.000 0.784 306 Q N -0.328 119.440 119.800 -0.052 0.000 2.016 306 Q HA -0.153 4.187 4.340 0.000 0.000 0.200 306 Q C 2.084 178.125 176.000 0.069 0.000 0.978 306 Q CA 1.802 57.546 55.803 -0.099 0.000 0.833 306 Q CB -0.655 27.931 28.738 -0.254 0.000 0.895 306 Q HN 0.097 nan 8.270 nan 0.000 0.427 307 A N 1.378 124.269 122.820 0.119 0.000 1.908 307 A HA -0.238 4.082 4.320 0.000 0.000 0.218 307 A C 2.051 179.757 177.584 0.203 0.000 1.181 307 A CA 1.778 53.928 52.037 0.190 0.000 0.627 307 A CB -0.652 18.424 19.000 0.127 0.000 0.818 307 A HN 0.414 nan 8.150 nan 0.000 0.445 308 K N -0.253 120.250 120.400 0.171 0.000 2.032 308 K HA -0.144 4.176 4.320 0.000 0.000 0.209 308 K C 2.177 178.789 176.600 0.021 0.000 1.048 308 K CA 1.412 57.783 56.287 0.140 0.000 0.927 308 K CB -0.390 32.119 32.500 0.016 0.000 0.712 308 K HN 0.352 nan 8.250 nan 0.000 0.441 309 A N 1.397 124.230 122.820 0.022 0.000 1.908 309 A HA -0.173 4.147 4.320 0.000 0.000 0.218 309 A C 2.071 179.715 177.584 0.100 0.000 1.181 309 A CA 1.510 53.561 52.037 0.023 0.000 0.627 309 A CB -0.608 18.400 19.000 0.013 0.000 0.818 309 A HN 0.421 nan 8.150 nan 0.000 0.445 310 L N -0.379 120.955 121.223 0.185 0.000 2.005 310 L HA -0.048 4.292 4.340 0.000 0.000 0.207 310 L C 2.259 179.232 176.870 0.172 0.000 1.072 310 L CA 1.699 56.662 54.840 0.206 0.000 0.744 310 L CB -0.534 41.688 42.059 0.272 0.000 0.895 310 L HN 0.375 nan 8.230 nan 0.000 0.433 311 L N -0.827 120.526 121.223 0.216 0.000 2.187 311 L HA -0.208 4.132 4.340 0.000 0.000 0.213 311 L C 2.101 179.206 176.870 0.392 0.000 1.100 311 L CA 1.187 56.215 54.840 0.313 0.000 0.765 311 L CB -0.400 41.905 42.059 0.410 0.000 0.904 311 L HN 0.450 nan 8.230 nan 0.000 0.437 312 Q N -1.182 118.746 119.800 0.213 0.000 2.247 312 Q HA 0.021 4.361 4.340 0.000 0.000 0.204 312 Q C 0.008 176.061 176.000 0.087 0.000 0.872 312 Q CA -0.282 55.603 55.803 0.137 0.000 0.951 312 Q CB 0.319 28.987 28.738 -0.116 0.000 1.099 312 Q HN 0.253 nan 8.270 nan 0.000 0.501 313 D N 2.308 122.767 120.400 0.099 0.000 2.389 313 D HA -0.073 4.568 4.640 0.000 0.000 0.263 313 D C 0.946 177.275 176.300 0.048 0.000 1.255 313 D CA 0.387 54.426 54.000 0.067 0.000 0.914 313 D CB 0.816 41.662 40.800 0.077 0.000 1.116 313 D HN 0.277 nan 8.370 nan 0.000 0.502 314 K N 3.191 123.607 120.400 0.027 0.000 2.148 314 K HA -0.132 4.188 4.320 0.000 0.000 0.204 314 K C 0.813 177.416 176.600 0.005 0.000 1.050 314 K CA 0.809 57.102 56.287 0.010 0.000 0.942 314 K CB 0.280 32.781 32.500 0.002 0.000 0.724 314 K HN 0.232 nan 8.250 nan 0.000 0.446 315 D N 1.253 121.661 120.400 0.013 0.000 2.123 315 D HA -0.093 4.548 4.640 0.000 0.000 0.200 315 D C 2.171 178.477 176.300 0.009 0.000 0.976 315 D CA 1.257 55.264 54.000 0.012 0.000 0.831 315 D CB -0.003 40.810 40.800 0.022 0.000 0.974 315 D HN 0.104 nan 8.370 nan 0.000 0.469 316 V N 1.666 121.590 119.914 0.017 0.000 2.358 316 V HA -0.191 3.929 4.120 0.000 0.000 0.246 316 V C 2.581 178.674 176.094 -0.002 0.000 1.047 316 V CA 1.017 63.326 62.300 0.014 0.000 1.035 316 V CB -0.376 31.463 31.823 0.027 0.000 0.658 316 V HN 0.148 nan 8.190 nan 0.000 0.452 317 I N 0.710 121.278 120.570 -0.004 0.000 2.286 317 I HA -0.242 3.928 4.170 0.000 0.000 0.248 317 I C 2.636 178.713 176.117 -0.066 0.000 1.115 317 I CA 1.435 62.708 61.300 -0.045 0.000 1.392 317 I CB -0.538 37.429 38.000 -0.055 0.000 1.065 317 I HN 0.293 nan 8.210 nan 0.000 0.418 318 A N 0.966 123.760 122.820 -0.043 0.000 1.930 318 A HA -0.140 4.180 4.320 0.000 0.000 0.217 318 A C 2.292 179.845 177.584 -0.051 0.000 1.175 318 A CA 1.276 53.285 52.037 -0.045 0.000 0.627 318 A CB -0.663 18.321 19.000 -0.027 0.000 0.815 318 A HN 0.348 nan 8.150 nan 0.000 0.443 319 I N 0.068 120.614 120.570 -0.040 0.000 2.099 319 I HA -0.308 3.862 4.170 0.000 0.000 0.239 319 I C 2.591 178.664 176.117 -0.073 0.000 1.066 319 I CA 1.676 62.950 61.300 -0.044 0.000 1.324 319 I CB -0.500 37.486 38.000 -0.023 0.000 1.037 319 I HN 0.514 nan 8.210 nan 0.000 0.401 320 N N 0.845 119.494 118.700 -0.084 0.000 2.094 320 N HA -0.237 4.503 4.740 0.000 0.000 0.191 320 N C 1.472 176.858 175.510 -0.207 0.000 1.023 320 N CA 1.424 54.390 53.050 -0.140 0.000 0.857 320 N CB 0.040 38.450 38.487 -0.129 0.000 1.013 320 N HN 0.393 nan 8.380 nan 0.000 0.426 321 Q N 1.089 120.788 119.800 -0.168 0.000 2.282 321 Q HA 0.027 4.367 4.340 0.000 0.000 0.205 321 Q C -0.669 175.267 176.000 -0.107 0.000 0.915 321 Q CA -0.072 55.630 55.803 -0.169 0.000 0.949 321 Q CB -0.563 28.093 28.738 -0.137 0.000 1.035 321 Q HN 0.378 nan 8.270 nan 0.000 0.484 322 D N 2.009 122.353 120.400 -0.092 0.000 2.487 322 D HA -0.045 4.595 4.640 0.000 0.000 0.243 322 D C -1.172 175.121 176.300 -0.013 0.000 1.154 322 D CA -1.024 52.945 54.000 -0.052 0.000 0.876 322 D CB 1.078 41.843 40.800 -0.058 0.000 1.161 322 D HN -0.017 nan 8.370 nan 0.000 0.478 323 P HA -0.152 nan 4.420 nan 0.000 0.222 323 P C 1.775 179.110 177.300 0.058 0.000 1.147 323 P CA 0.532 63.654 63.100 0.037 0.000 0.790 323 P CB 0.188 31.901 31.700 0.020 0.000 0.780 324 L N -0.368 120.873 121.223 0.029 0.000 2.127 324 L HA -0.091 4.249 4.340 0.000 0.000 0.211 324 L C 1.420 178.346 176.870 0.095 0.000 1.089 324 L CA 1.791 56.649 54.840 0.030 0.000 0.757 324 L CB -1.354 40.690 42.059 -0.024 0.000 0.899 324 L HN 0.188 nan 8.230 nan 0.000 0.434 325 G N 1.068 109.967 108.800 0.164 0.000 2.273 325 G HA2 -0.343 3.617 3.960 0.000 0.000 0.280 325 G HA3 -0.343 3.617 3.960 0.000 0.000 0.280 325 G C 0.183 175.274 174.900 0.319 0.000 1.047 325 G CA 0.703 46.041 45.100 0.396 0.000 0.869 325 G HN 0.451 nan 8.290 nan 0.000 0.502 326 K N 0.116 120.623 120.400 0.178 0.000 2.265 326 K HA 0.460 4.780 4.320 0.000 0.000 0.267 326 K C 0.619 177.313 176.600 0.158 0.000 0.994 326 K CA -0.714 55.657 56.287 0.139 0.000 0.860 326 K CB 0.648 33.188 32.500 0.067 0.000 1.099 326 K HN 0.359 nan 8.250 nan 0.000 0.448 327 Q N 2.647 122.564 119.800 0.194 0.000 2.352 327 Q HA 0.216 4.556 4.340 0.000 0.000 0.260 327 Q C 0.049 176.170 176.000 0.201 0.000 0.976 327 Q CA -0.220 55.694 55.803 0.185 0.000 0.881 327 Q CB 0.977 29.830 28.738 0.192 0.000 1.235 327 Q HN 0.821 nan 8.270 nan 0.000 0.419 328 G N 1.774 110.675 108.800 0.169 0.000 2.563 328 G HA2 0.417 4.377 3.960 0.000 0.000 0.283 328 G HA3 0.417 4.377 3.960 0.000 0.000 0.283 328 G C -1.286 173.764 174.900 0.251 0.000 1.309 328 G CA -0.101 45.086 45.100 0.145 0.000 1.022 328 G HN 0.761 nan 8.290 nan 0.000 0.501 329 Y N -3.831 116.562 120.300 0.156 0.000 2.689 329 Y HA 0.552 5.102 4.550 0.000 0.000 0.333 329 Y C -0.547 175.132 175.900 -0.368 0.000 1.208 329 Y CA -1.391 56.654 58.100 -0.091 0.000 1.055 329 Y CB 1.095 39.492 38.460 -0.105 0.000 1.304 329 Y HN 0.537 nan 8.280 nan 0.000 0.455 330 Q N 1.837 121.193 119.800 -0.741 0.000 2.295 330 Q HA 0.255 4.595 4.340 0.000 0.000 0.259 330 Q C -0.195 175.657 176.000 -0.246 0.000 0.976 330 Q CA -0.339 54.868 55.803 -0.993 0.000 0.923 330 Q CB 1.401 29.399 28.738 -1.234 0.000 1.185 330 Q HN 0.906 nan 8.270 nan 0.000 0.410 331 L N 4.790 125.924 121.223 -0.148 0.000 2.145 331 L HA 0.185 4.525 4.340 0.000 0.000 0.201 331 L C -0.000 176.859 176.870 -0.018 0.000 1.075 331 L CA 1.399 56.260 54.840 0.036 0.000 0.773 331 L CB 0.305 42.394 42.059 0.049 0.000 0.936 331 L HN 0.536 nan 8.230 nan 0.000 0.451 332 R N -0.773 119.701 120.500 -0.044 0.000 2.774 332 R HA 0.574 4.914 4.340 0.000 0.000 0.272 332 R C -1.311 174.991 176.300 0.003 0.000 1.000 332 R CA -0.644 55.456 56.100 -0.000 0.000 0.906 332 R CB 1.821 32.157 30.300 0.061 0.000 1.227 332 R HN 0.102 nan 8.270 nan 0.000 0.468 333 Q N 0.406 120.229 119.800 0.037 0.000 2.353 333 Q HA 0.610 4.950 4.340 0.000 0.000 0.275 333 Q C -1.546 174.512 176.000 0.098 0.000 1.029 333 Q CA -0.627 55.216 55.803 0.068 0.000 0.848 333 Q CB 2.712 31.470 28.738 0.034 0.000 1.390 333 Q HN 0.877 nan 8.270 nan 0.000 0.401 334 G N 2.086 110.968 108.800 0.136 0.000 2.343 334 G HA2 0.232 4.192 3.960 0.000 0.000 0.298 334 G HA3 0.232 4.192 3.960 0.000 0.000 0.298 334 G C -1.002 174.025 174.900 0.211 0.000 1.644 334 G CA -0.131 45.056 45.100 0.145 0.000 0.958 334 G HN 0.789 nan 8.290 nan 0.000 0.702 335 D N 0.487 120.974 120.400 0.146 0.000 2.708 335 D HA -0.187 4.453 4.640 0.000 0.000 0.236 335 D C 1.026 177.299 176.300 -0.044 0.000 1.146 335 D CA 1.809 55.883 54.000 0.122 0.000 0.662 335 D CB -0.805 40.154 40.800 0.266 0.000 1.059 335 D HN 0.942 nan 8.370 nan 0.000 0.428 336 N N -1.363 117.302 118.700 -0.058 0.000 2.708 336 N HA -0.258 4.482 4.740 0.000 0.000 0.249 336 N C -0.583 174.744 175.510 -0.304 0.000 1.097 336 N CA 1.345 54.302 53.050 -0.155 0.000 0.710 336 N CB -1.461 36.911 38.487 -0.191 0.000 1.032 336 N HN 0.475 nan 8.380 nan 0.000 0.551 337 F N 0.412 120.382 119.950 0.033 0.000 2.538 337 F HA 0.459 4.986 4.527 0.000 0.000 0.325 337 F C 0.677 176.459 175.800 -0.030 0.000 1.066 337 F CA -0.738 57.234 58.000 -0.048 0.000 0.946 337 F CB 1.759 40.661 39.000 -0.163 0.000 1.199 337 F HN -0.207 nan 8.300 nan 0.000 0.473 338 E N 1.340 121.658 120.200 0.196 0.000 2.272 338 E HA 0.546 4.896 4.350 0.000 0.000 0.269 338 E C -1.586 175.098 176.600 0.141 0.000 0.877 338 E CA -0.904 55.615 56.400 0.198 0.000 0.755 338 E CB 3.124 33.052 29.700 0.380 0.000 1.192 338 E HN 0.210 nan 8.360 nan 0.000 0.422 339 V N 2.784 122.759 119.914 0.101 0.000 2.378 339 V HA 0.353 4.473 4.120 0.000 0.000 0.288 339 V C -1.079 175.098 176.094 0.138 0.000 1.016 339 V CA -0.806 61.547 62.300 0.088 0.000 0.840 339 V CB 0.253 32.078 31.823 0.003 0.000 0.994 339 V HN 0.587 nan 8.190 nan 0.000 0.431 340 W N 2.957 124.215 121.300 -0.069 0.000 2.578 340 W HA 0.760 5.420 4.660 0.000 0.000 0.346 340 W C 0.287 176.711 176.519 -0.159 0.000 1.075 340 W CA -0.763 56.514 57.345 -0.113 0.000 1.233 340 W CB 1.194 30.607 29.460 -0.078 0.000 1.358 340 W HN 0.671 nan 8.180 nan 0.000 0.574 341 E N 0.932 121.066 120.200 -0.110 0.000 2.408 341 E HA 0.723 5.073 4.350 0.000 0.000 0.275 341 E C -1.422 175.071 176.600 -0.179 0.000 0.935 341 E CA -1.388 54.953 56.400 -0.099 0.000 0.775 341 E CB 2.787 32.451 29.700 -0.061 0.000 1.277 341 E HN 0.460 nan 8.360 nan 0.000 0.455 342 R N 1.711 122.246 120.500 0.058 0.000 2.533 342 R HA 0.368 4.708 4.340 0.000 0.000 0.288 342 R C -2.768 173.461 176.300 -0.117 0.000 1.039 342 R CA -2.140 53.966 56.100 0.011 0.000 0.909 342 R CB 2.116 32.416 30.300 0.001 0.000 1.195 342 R HN 0.433 nan 8.270 nan 0.000 0.438 343 P HA 0.164 nan 4.420 nan 0.000 0.276 343 P C -0.773 176.209 177.300 -0.531 0.000 1.235 343 P CA -0.018 62.559 63.100 -0.871 0.000 0.772 343 P CB 0.956 32.392 31.700 -0.441 0.000 0.871 344 L N 1.604 122.457 121.223 -0.616 0.000 2.304 344 L HA 0.482 4.822 4.340 0.000 0.000 0.268 344 L C 0.931 177.630 176.870 -0.285 0.000 1.010 344 L CA -1.065 53.589 54.840 -0.310 0.000 0.813 344 L CB 1.174 43.114 42.059 -0.199 0.000 1.315 344 L HN 0.300 nan 8.230 nan 0.000 0.445 345 S N -0.574 115.035 115.700 -0.152 0.000 2.579 345 S HA 0.386 4.857 4.470 0.000 0.000 0.275 345 S C 0.924 175.473 174.600 -0.086 0.000 1.345 345 S CA -0.017 58.121 58.200 -0.103 0.000 1.031 345 S CB 0.906 64.075 63.200 -0.052 0.000 0.892 345 S HN 1.137 nan 8.310 nan 0.000 0.529 346 G N 0.862 109.630 108.800 -0.054 0.000 2.198 346 G HA2 -0.222 3.739 3.960 0.000 0.000 0.257 346 G HA3 -0.222 3.739 3.960 0.000 0.000 0.257 346 G C 0.353 175.259 174.900 0.009 0.000 1.042 346 G CA -0.184 44.908 45.100 -0.013 0.000 0.791 346 G HN 1.563 nan 8.290 nan 0.000 0.502 347 L N -3.876 117.331 121.223 -0.026 0.000 4.232 347 L HA -0.211 4.129 4.340 0.000 0.000 0.415 347 L C 1.254 178.232 176.870 0.179 0.000 1.168 347 L CA 0.840 55.730 54.840 0.084 0.000 0.966 347 L CB -2.119 40.060 42.059 0.199 0.000 2.052 347 L HN 1.536 nan 8.230 nan 0.000 0.887 348 A N -0.625 122.185 122.820 -0.017 0.000 2.282 348 A HA 0.745 5.065 4.320 0.000 0.000 0.319 348 A C -0.445 177.121 177.584 -0.030 0.000 1.121 348 A CA -0.227 51.869 52.037 0.099 0.000 0.836 348 A CB 0.864 19.887 19.000 0.038 0.000 1.146 348 A HN 0.307 nan 8.150 nan 0.000 0.494 349 W N -0.185 121.140 121.300 0.042 0.000 2.936 349 W HA 0.577 5.238 4.660 0.000 0.000 0.338 349 W C -0.309 176.218 176.519 0.014 0.000 1.121 349 W CA -0.519 56.844 57.345 0.029 0.000 1.209 349 W CB 2.446 31.924 29.460 0.029 0.000 1.420 349 W HN 0.943 nan 8.180 nan 0.000 0.516 350 A N 2.337 125.269 122.820 0.187 0.000 2.305 350 A HA 0.771 5.091 4.320 0.000 0.000 0.322 350 A C -1.161 176.506 177.584 0.138 0.000 1.187 350 A CA -0.458 51.651 52.037 0.120 0.000 0.825 350 A CB 1.311 20.342 19.000 0.052 0.000 1.164 350 A HN 0.293 nan 8.150 nan 0.000 0.498 351 V N 1.471 121.441 119.914 0.092 0.000 2.531 351 V HA 0.690 4.810 4.120 0.000 0.000 0.301 351 V C 0.174 176.294 176.094 0.044 0.000 1.034 351 V CA -0.326 62.014 62.300 0.067 0.000 0.865 351 V CB 1.547 33.392 31.823 0.038 0.000 0.995 351 V HN 1.229 nan 8.190 nan 0.000 0.424 352 A N 6.341 129.197 122.820 0.060 0.000 2.318 352 A HA 0.919 5.239 4.320 0.000 0.000 0.317 352 A C -0.584 177.028 177.584 0.045 0.000 1.159 352 A CA -0.553 51.503 52.037 0.031 0.000 0.799 352 A CB 0.955 19.946 19.000 -0.015 0.000 1.194 352 A HN 0.822 nan 8.150 nan 0.000 0.479 353 M N 3.592 123.192 119.600 -0.001 0.000 2.114 353 M HA 0.440 4.920 4.480 0.000 0.000 0.332 353 M C -0.971 175.334 176.300 0.008 0.000 1.014 353 M CA 0.110 55.386 55.300 -0.040 0.000 0.956 353 M CB 1.292 33.812 32.600 -0.133 0.000 1.551 353 M HN 0.537 nan 8.290 nan 0.000 0.427 354 I N 2.456 123.063 120.570 0.063 0.000 2.392 354 I HA 0.348 4.519 4.170 0.000 0.000 0.295 354 I C -0.019 176.198 176.117 0.168 0.000 0.985 354 I CA -0.778 60.584 61.300 0.103 0.000 1.221 354 I CB 1.417 39.492 38.000 0.125 0.000 1.366 354 I HN 0.587 nan 8.210 nan 0.000 0.467 355 N N 5.300 124.074 118.700 0.123 0.000 2.457 355 N HA 0.243 4.983 4.740 0.000 0.000 0.250 355 N C 0.313 175.832 175.510 0.015 0.000 0.982 355 N CA -0.405 52.663 53.050 0.029 0.000 0.941 355 N CB 0.980 39.497 38.487 0.049 0.000 1.120 355 N HN 0.407 nan 8.380 nan 0.000 0.505 356 R N 1.698 122.184 120.500 -0.024 0.000 2.334 356 R HA 0.072 4.412 4.340 0.000 0.000 0.216 356 R C 0.002 176.321 176.300 0.032 0.000 0.905 356 R CA -0.018 56.133 56.100 0.084 0.000 1.064 356 R CB 0.095 30.444 30.300 0.082 0.000 1.046 356 R HN 0.632 nan 8.270 nan 0.000 0.508 357 Q N 1.644 121.398 119.800 -0.077 0.000 2.296 357 Q HA 0.021 4.361 4.340 0.000 0.000 0.263 357 Q C -0.455 175.539 176.000 -0.010 0.000 1.026 357 Q CA 0.282 56.048 55.803 -0.061 0.000 0.912 357 Q CB 0.626 29.285 28.738 -0.132 0.000 1.198 357 Q HN 0.149 nan 8.270 nan 0.000 0.407 358 E N 5.018 125.236 120.200 0.029 0.000 2.405 358 E HA 0.253 4.603 4.350 0.000 0.000 0.214 358 E C -0.494 176.117 176.600 0.019 0.000 1.101 358 E CA -0.018 56.407 56.400 0.040 0.000 1.254 358 E CB 0.356 30.121 29.700 0.108 0.000 1.240 358 E HN 0.522 nan 8.360 nan 0.000 0.439 359 I N -1.022 119.551 120.570 0.005 0.000 3.004 359 I HA 0.441 4.611 4.170 0.000 0.000 0.305 359 I C 0.204 176.323 176.117 0.003 0.000 1.312 359 I CA -0.179 61.124 61.300 0.005 0.000 0.992 359 I CB 1.735 39.740 38.000 0.009 0.000 1.282 359 I HN 0.339 nan 8.210 nan 0.000 0.449 360 G N 3.018 111.823 108.800 0.008 0.000 2.539 360 G HA2 0.000 3.960 3.960 0.000 0.000 0.256 360 G HA3 0.000 3.960 3.960 0.000 0.000 0.256 360 G C -0.059 174.851 174.900 0.016 0.000 1.233 360 G CA -0.061 45.047 45.100 0.014 0.000 0.936 360 G HN 1.298 nan 8.290 nan 0.000 0.571 361 G N -0.822 107.995 108.800 0.028 0.000 3.175 361 G HA2 0.796 4.756 3.960 0.000 0.000 0.255 361 G HA3 0.796 4.756 3.960 0.000 0.000 0.255 361 G C -2.928 172.009 174.900 0.061 0.000 1.352 361 G CA -0.363 44.758 45.100 0.036 0.000 1.037 361 G HN 0.728 nan 8.290 nan 0.000 0.556 362 P HA 0.210 nan 4.420 nan 0.000 0.264 362 P C -0.435 176.988 177.300 0.205 0.000 1.183 362 P CA 0.299 63.479 63.100 0.133 0.000 0.763 362 P CB 0.516 32.289 31.700 0.123 0.000 0.807 363 R N 1.685 122.338 120.500 0.255 0.000 2.514 363 R HA 0.422 4.762 4.340 0.000 0.000 0.301 363 R C 0.108 176.606 176.300 0.329 0.000 0.962 363 R CA -0.519 55.776 56.100 0.325 0.000 0.882 363 R CB 1.039 31.544 30.300 0.341 0.000 1.143 363 R HN 0.540 nan 8.270 nan 0.000 0.452 364 S N 2.483 118.296 115.700 0.189 0.000 2.565 364 S HA 0.187 4.657 4.470 0.000 0.000 0.276 364 S C -0.818 173.722 174.600 -0.098 0.000 1.326 364 S CA -0.335 57.742 58.200 -0.205 0.000 1.045 364 S CB 0.797 63.823 63.200 -0.290 0.000 0.918 364 S HN 0.598 nan 8.310 nan 0.000 0.505 365 Y N 1.668 121.730 120.300 -0.395 0.000 2.396 365 Y HA 0.491 5.041 4.550 0.000 0.000 0.332 365 Y C -0.347 175.351 175.900 -0.338 0.000 1.034 365 Y CA -0.308 57.489 58.100 -0.506 0.000 1.057 365 Y CB 1.991 39.989 38.460 -0.769 0.000 1.220 365 Y HN 1.075 nan 8.280 nan 0.000 0.440 366 T N 4.950 119.034 114.554 -0.784 0.000 2.863 366 T HA 0.780 5.130 4.350 0.000 0.000 0.285 366 T C -1.297 173.037 174.700 -0.609 0.000 1.009 366 T CA -0.657 61.140 62.100 -0.505 0.000 0.989 366 T CB 1.670 70.346 68.868 -0.320 0.000 1.004 366 T HN 0.719 nan 8.240 nan 0.000 0.455 367 I N 1.620 122.001 120.570 -0.315 0.000 2.752 367 I HA 0.658 4.828 4.170 0.000 0.000 0.295 367 I C -0.447 175.571 176.117 -0.165 0.000 1.219 367 I CA -1.153 60.013 61.300 -0.224 0.000 1.030 367 I CB 1.922 39.877 38.000 -0.075 0.000 1.259 367 I HN 1.068 nan 8.210 nan 0.000 0.423 368 A N 5.433 128.155 122.820 -0.163 0.000 2.450 368 A HA 0.329 4.649 4.320 0.000 0.000 0.255 368 A C 1.116 178.596 177.584 -0.173 0.000 1.096 368 A CA 0.135 52.070 52.037 -0.171 0.000 0.778 368 A CB 0.511 19.390 19.000 -0.201 0.000 1.031 368 A HN 1.060 nan 8.150 nan 0.000 0.494 369 V N 0.693 120.507 119.914 -0.165 0.000 2.759 369 V HA -0.095 4.025 4.120 0.000 0.000 0.256 369 V C 2.090 178.085 176.094 -0.165 0.000 1.080 369 V CA 2.071 64.283 62.300 -0.146 0.000 1.101 369 V CB -1.464 30.307 31.823 -0.087 0.000 0.698 369 V HN 0.997 nan 8.190 nan 0.000 0.477 370 A N 0.486 123.117 122.820 -0.316 0.000 2.067 370 A HA -0.089 4.231 4.320 0.000 0.000 0.219 370 A C 2.385 179.864 177.584 -0.174 0.000 1.158 370 A CA 1.939 53.730 52.037 -0.411 0.000 0.661 370 A CB -0.724 17.716 19.000 -0.933 0.000 0.801 370 A HN 0.582 nan 8.150 nan 0.000 0.452 371 S N -0.710 114.892 115.700 -0.164 0.000 2.461 371 S HA 0.132 4.602 4.470 0.000 0.000 0.228 371 S C 0.389 174.933 174.600 -0.093 0.000 1.005 371 S CA 0.189 58.327 58.200 -0.103 0.000 0.942 371 S CB -0.243 62.903 63.200 -0.091 0.000 0.776 371 S HN 0.308 nan 8.310 nan 0.000 0.514 372 L N 0.811 121.955 121.223 -0.131 0.000 2.375 372 L HA 0.490 4.830 4.340 0.000 0.000 0.271 372 L C 1.451 178.101 176.870 -0.366 0.000 1.107 372 L CA 0.327 55.052 54.840 -0.190 0.000 0.806 372 L CB -0.424 41.532 42.059 -0.171 0.000 1.146 372 L HN 0.298 nan 8.230 nan 0.000 0.447 373 G N 1.702 110.124 108.800 -0.630 0.000 2.283 373 G HA2 -0.382 3.578 3.960 0.000 0.000 0.280 373 G HA3 -0.382 3.578 3.960 0.000 0.000 0.280 373 G C 0.755 175.200 174.900 -0.758 0.000 1.029 373 G CA 0.800 45.027 45.100 -1.455 0.000 0.840 373 G HN 0.773 nan 8.290 nan 0.000 0.505 374 K N -2.607 117.638 120.400 -0.258 0.000 3.071 374 K HA -0.192 4.128 4.320 0.000 0.000 0.265 374 K C 1.749 178.323 176.600 -0.043 0.000 1.060 374 K CA 1.268 57.513 56.287 -0.070 0.000 0.767 374 K CB -1.573 30.946 32.500 0.031 0.000 1.241 374 K HN 2.166 nan 8.250 nan 0.000 0.486 375 G N -1.430 107.349 108.800 -0.035 0.000 2.189 375 G HA2 -0.373 3.587 3.960 0.000 0.000 0.267 375 G HA3 -0.373 3.587 3.960 0.000 0.000 0.267 375 G C 0.739 175.711 174.900 0.122 0.000 0.975 375 G CA 0.457 45.679 45.100 0.203 0.000 0.644 375 G HN 0.249 nan 8.290 nan 0.000 0.537 376 V N 0.719 120.567 119.914 -0.110 0.000 2.492 376 V HA 0.464 4.584 4.120 0.000 0.000 0.241 376 V C 2.168 178.205 176.094 -0.095 0.000 1.041 376 V CA 1.433 63.676 62.300 -0.096 0.000 1.057 376 V CB -0.369 31.455 31.823 0.001 0.000 0.711 376 V HN 1.117 nan 8.190 nan 0.000 0.468 377 A N -1.110 121.482 122.820 -0.380 0.000 2.520 377 A HA 0.257 4.577 4.320 0.000 0.000 0.245 377 A C 1.103 178.706 177.584 0.031 0.000 1.072 377 A CA 0.562 52.524 52.037 -0.124 0.000 0.761 377 A CB -0.727 18.095 19.000 -0.297 0.000 1.004 377 A HN 0.981 nan 8.150 nan 0.000 0.499 378 c N 0.377 119.064 118.600 0.145 0.000 4.761 378 c HA -0.116 4.454 4.570 0.000 0.000 0.250 378 c C 0.442 174.711 174.090 0.298 0.000 1.232 378 c CA 0.558 57.026 56.329 0.232 0.000 1.596 378 c CB -2.863 39.778 42.510 0.217 0.000 1.604 378 c HN 1.083 nan 8.230 nan 0.000 0.685 379 N N 1.277 120.046 118.700 0.115 0.000 2.476 379 N HA 0.503 5.243 4.740 0.000 0.000 0.257 379 N C -0.704 174.771 175.510 -0.059 0.000 0.970 379 N CA -1.774 51.193 53.050 -0.139 0.000 0.938 379 N CB 1.513 39.722 38.487 -0.464 0.000 1.144 379 N HN 0.257 nan 8.380 nan 0.000 0.500 380 P HA 0.202 nan 4.420 nan 0.000 0.240 380 P C -0.680 176.716 177.300 0.160 0.000 1.190 380 P CA 0.344 63.459 63.100 0.024 0.000 0.781 380 P CB 0.534 32.241 31.700 0.011 0.000 0.931 381 A N -0.506 122.422 122.820 0.179 0.000 2.594 381 A HA 0.670 4.990 4.320 0.000 0.000 0.291 381 A C -1.035 176.719 177.584 0.282 0.000 1.105 381 A CA -0.369 51.822 52.037 0.257 0.000 0.694 381 A CB 1.143 20.304 19.000 0.268 0.000 1.291 381 A HN 0.269 nan 8.150 nan 0.000 0.410 382 c N -1.479 117.316 118.600 0.324 0.000 2.888 382 c HA 0.830 5.401 4.570 0.000 0.000 0.308 382 c C -0.760 173.511 174.090 0.302 0.000 1.213 382 c CA -1.004 55.502 56.329 0.296 0.000 1.461 382 c CB 0.338 42.975 42.510 0.212 0.000 1.934 382 c HN 0.980 nan 8.230 nan 0.000 0.474 383 F N 2.809 122.790 119.950 0.051 0.000 2.391 383 F HA 0.707 5.234 4.527 0.000 0.000 0.359 383 F C 0.001 175.783 175.800 -0.031 0.000 1.122 383 F CA -0.701 57.198 58.000 -0.170 0.000 1.120 383 F CB 0.510 39.248 39.000 -0.437 0.000 1.142 383 F HN 0.560 nan 8.300 nan 0.000 0.483 384 I N 5.749 126.217 120.570 -0.170 0.000 2.315 384 I HA 0.256 4.426 4.170 0.000 0.000 0.291 384 I C -0.378 175.711 176.117 -0.046 0.000 1.006 384 I CA -0.342 60.917 61.300 -0.068 0.000 1.265 384 I CB 1.424 39.296 38.000 -0.213 0.000 1.387 384 I HN 0.486 nan 8.210 nan 0.000 0.475 385 T N 5.679 120.291 114.554 0.096 0.000 2.786 385 T HA 0.214 4.564 4.350 0.000 0.000 0.283 385 T C -0.321 174.420 174.700 0.068 0.000 0.992 385 T CA -0.514 61.661 62.100 0.124 0.000 0.954 385 T CB 1.448 70.430 68.868 0.191 0.000 0.934 385 T HN 0.528 nan 8.240 nan 0.000 0.440 386 Q N 3.248 123.081 119.800 0.055 0.000 2.304 386 Q HA 0.314 4.654 4.340 0.000 0.000 0.260 386 Q C 0.090 176.123 176.000 0.055 0.000 0.965 386 Q CA -0.187 55.643 55.803 0.046 0.000 0.898 386 Q CB 0.522 29.288 28.738 0.046 0.000 1.196 386 Q HN 0.708 nan 8.270 nan 0.000 0.402 387 L N 3.449 124.701 121.223 0.047 0.000 2.467 387 L HA 0.292 4.632 4.340 0.000 0.000 0.213 387 L C 0.040 176.941 176.870 0.052 0.000 1.053 387 L CA 0.232 55.102 54.840 0.049 0.000 0.847 387 L CB 0.462 42.545 42.059 0.040 0.000 1.075 387 L HN 0.527 nan 8.230 nan 0.000 0.479 388 L N -0.072 121.174 121.223 0.039 0.000 2.409 388 L HA 0.346 4.686 4.340 0.000 0.000 0.262 388 L C -1.834 175.055 176.870 0.032 0.000 0.992 388 L CA -1.500 53.359 54.840 0.033 0.000 0.817 388 L CB 2.623 44.671 42.059 -0.018 0.000 1.350 388 L HN -0.305 nan 8.230 nan 0.000 0.411 389 P HA -0.055 nan 4.420 nan 0.000 0.225 389 P C 0.065 177.482 177.300 0.196 0.000 1.156 389 P CA 0.803 63.973 63.100 0.117 0.000 0.787 389 P CB 0.345 32.145 31.700 0.166 0.000 0.802 390 V N -3.736 116.259 119.914 0.135 0.000 2.914 390 V HA 0.525 4.645 4.120 0.000 0.000 0.314 390 V C -0.333 175.812 176.094 0.084 0.000 1.084 390 V CA -1.756 60.613 62.300 0.115 0.000 0.963 390 V CB 2.373 34.253 31.823 0.096 0.000 1.025 390 V HN -0.251 nan 8.190 nan 0.000 0.432 391 K N 2.717 123.161 120.400 0.074 0.000 2.316 391 K HA 0.525 4.845 4.320 0.000 0.000 0.289 391 K C -0.404 176.234 176.600 0.063 0.000 1.070 391 K CA -0.380 55.946 56.287 0.065 0.000 0.928 391 K CB 0.563 33.098 32.500 0.058 0.000 1.039 391 K HN 0.874 nan 8.250 nan 0.000 0.480 392 R N 3.812 124.353 120.500 0.068 0.000 2.548 392 R HA 0.174 4.514 4.340 0.000 0.000 0.280 392 R C -1.182 175.167 176.300 0.081 0.000 1.061 392 R CA -0.718 55.423 56.100 0.069 0.000 0.915 392 R CB 1.212 31.549 30.300 0.061 0.000 1.210 392 R HN 0.492 nan 8.270 nan 0.000 0.442 393 K N 4.468 124.930 120.400 0.103 0.000 2.379 393 K HA 0.146 4.466 4.320 0.000 0.000 0.284 393 K C 0.695 177.309 176.600 0.024 0.000 1.044 393 K CA 0.005 56.371 56.287 0.133 0.000 0.974 393 K CB 0.910 33.565 32.500 0.259 0.000 0.962 393 K HN 0.522 nan 8.250 nan 0.000 0.474 394 L N 1.881 123.069 121.223 -0.059 0.000 2.463 394 L HA 0.145 4.485 4.340 0.000 0.000 0.219 394 L C 1.069 177.847 176.870 -0.152 0.000 1.088 394 L CA 0.209 55.037 54.840 -0.021 0.000 0.849 394 L CB -0.179 41.939 42.059 0.098 0.000 1.012 394 L HN 1.038 nan 8.230 nan 0.000 0.468 395 G N -0.188 108.245 108.800 -0.611 0.000 2.466 395 G HA2 -0.181 3.779 3.960 0.000 0.000 0.316 395 G HA3 -0.181 3.779 3.960 0.000 0.000 0.316 395 G C -0.852 173.492 174.900 -0.926 0.000 1.270 395 G CA -0.933 43.663 45.100 -0.842 0.000 0.982 395 G HN -0.121 nan 8.290 nan 0.000 0.506 396 F N 0.394 120.086 119.950 -0.431 0.000 2.427 396 F HA 0.635 5.162 4.527 0.000 0.000 0.352 396 F C 0.298 175.937 175.800 -0.269 0.000 1.100 396 F CA 0.332 58.237 58.000 -0.159 0.000 1.191 396 F CB 1.011 40.013 39.000 0.003 0.000 1.128 396 F HN 0.372 nan 8.300 nan 0.000 0.533 397 Y N 1.624 122.004 120.300 0.133 0.000 2.331 397 Y HA 0.273 4.823 4.550 0.000 0.000 0.334 397 Y C 0.203 176.185 175.900 0.137 0.000 0.960 397 Y CA -1.084 57.066 58.100 0.084 0.000 1.130 397 Y CB 1.220 39.690 38.460 0.016 0.000 1.164 397 Y HN 0.563 nan 8.280 nan 0.000 0.458 398 E N 1.581 121.909 120.200 0.213 0.000 2.392 398 E HA -0.084 4.266 4.350 0.000 0.000 0.256 398 E C 0.199 176.945 176.600 0.243 0.000 1.145 398 E CA -0.105 56.417 56.400 0.204 0.000 0.929 398 E CB 0.580 30.357 29.700 0.129 0.000 0.998 398 E HN 0.815 nan 8.360 nan 0.000 0.442 399 W N 1.770 123.108 121.300 0.063 0.000 2.350 399 W HA -0.176 4.484 4.660 0.000 0.000 0.289 399 W C 1.991 178.524 176.519 0.023 0.000 1.215 399 W CA 2.047 59.414 57.345 0.036 0.000 1.236 399 W CB -0.273 29.200 29.460 0.021 0.000 1.130 399 W HN 0.607 nan 8.180 nan 0.000 0.541 400 T N -1.991 112.564 114.554 0.000 0.000 3.129 400 T HA 0.121 4.471 4.350 0.000 0.000 0.251 400 T C 1.060 175.695 174.700 -0.109 0.000 1.117 400 T CA 0.333 62.340 62.100 -0.155 0.000 1.034 400 T CB -0.748 68.095 68.868 -0.041 0.000 0.968 400 T HN 0.074 nan 8.240 nan 0.000 0.526 401 S N 0.850 116.533 115.700 -0.027 0.000 2.645 401 S HA 0.540 5.010 4.470 0.000 0.000 0.266 401 S C -0.173 174.434 174.600 0.011 0.000 1.258 401 S CA -1.066 57.151 58.200 0.028 0.000 0.990 401 S CB 1.008 64.282 63.200 0.125 0.000 0.967 401 S HN 0.443 nan 8.310 nan 0.000 0.556 402 R N 0.184 120.710 120.500 0.043 0.000 2.514 402 R HA 0.509 4.849 4.340 0.000 0.000 0.301 402 R C -1.113 175.232 176.300 0.075 0.000 0.962 402 R CA -0.830 55.269 56.100 -0.001 0.000 0.882 402 R CB 1.465 31.734 30.300 -0.051 0.000 1.143 402 R HN 0.647 nan 8.270 nan 0.000 0.452 403 L N 2.943 124.134 121.223 -0.053 0.000 2.276 403 L HA 0.384 4.724 4.340 0.000 0.000 0.286 403 L C -0.639 176.186 176.870 -0.075 0.000 1.061 403 L CA 0.097 54.869 54.840 -0.112 0.000 0.807 403 L CB 0.672 42.543 42.059 -0.313 0.000 1.177 403 L HN 0.468 nan 8.230 nan 0.000 0.429 404 R N 3.871 124.362 120.500 -0.016 0.000 2.437 404 R HA 0.672 5.012 4.340 0.000 0.000 0.310 404 R C -0.906 175.371 176.300 -0.038 0.000 0.955 404 R CA -0.539 55.527 56.100 -0.056 0.000 0.851 404 R CB 1.924 32.207 30.300 -0.028 0.000 1.161 404 R HN 0.742 nan 8.270 nan 0.000 0.446 405 S N 0.904 116.545 115.700 -0.100 0.000 2.651 405 S HA 0.526 4.997 4.470 0.000 0.000 0.279 405 S C -1.667 172.812 174.600 -0.201 0.000 1.148 405 S CA -0.753 57.419 58.200 -0.046 0.000 0.837 405 S CB 1.055 64.262 63.200 0.011 0.000 1.138 405 S HN 0.648 nan 8.310 nan 0.000 0.478 406 H N 0.245 119.358 119.070 0.071 0.000 2.600 406 H HA 0.654 5.210 4.556 0.000 0.000 0.357 406 H C -1.018 174.370 175.328 0.099 0.000 1.106 406 H CA -0.329 55.776 56.048 0.095 0.000 1.193 406 H CB 1.283 31.091 29.762 0.077 0.000 1.594 406 H HN 0.378 nan 8.280 nan 0.000 0.526 407 I N 2.444 123.156 120.570 0.236 0.000 2.466 407 I HA 0.228 4.398 4.170 0.000 0.000 0.289 407 I C -0.476 175.728 176.117 0.146 0.000 1.026 407 I CA -0.990 60.415 61.300 0.174 0.000 1.078 407 I CB 1.566 39.678 38.000 0.186 0.000 1.249 407 I HN 0.519 nan 8.210 nan 0.000 0.429 408 N N 6.437 125.185 118.700 0.081 0.000 2.492 408 N HA 0.189 4.929 4.740 0.000 0.000 0.260 408 N C -2.487 173.021 175.510 -0.003 0.000 1.215 408 N CA -1.469 51.604 53.050 0.039 0.000 0.923 408 N CB 0.120 38.616 38.487 0.014 0.000 1.092 408 N HN 0.234 nan 8.380 nan 0.000 0.448 409 P HA -0.084 nan 4.420 nan 0.000 0.260 409 P C 0.633 177.847 177.300 -0.142 0.000 1.172 409 P CA 0.971 64.038 63.100 -0.055 0.000 0.760 409 P CB 0.052 31.725 31.700 -0.045 0.000 0.773 410 T N -0.830 113.634 114.554 -0.151 0.000 7.578 410 T HA -0.194 4.156 4.350 0.000 0.000 0.299 410 T C 0.675 175.135 174.700 -0.400 0.000 2.097 410 T CA 1.036 62.901 62.100 -0.393 0.000 3.248 410 T CB -2.301 66.002 68.868 -0.942 0.000 2.014 410 T HN 0.672 nan 8.240 nan 0.000 1.198 411 G N -0.379 108.295 108.800 -0.209 0.000 2.522 411 G HA2 0.598 4.558 3.960 0.000 0.000 0.304 411 G HA3 0.598 4.558 3.960 0.000 0.000 0.304 411 G C -0.601 174.248 174.900 -0.085 0.000 1.210 411 G CA 0.005 44.998 45.100 -0.179 0.000 0.960 411 G HN 0.635 nan 8.290 nan 0.000 0.497 412 T N -0.505 113.990 114.554 -0.097 0.000 2.886 412 T HA 0.439 4.789 4.350 0.000 0.000 0.292 412 T C -0.591 174.083 174.700 -0.043 0.000 1.012 412 T CA -0.308 61.761 62.100 -0.053 0.000 0.982 412 T CB 1.942 70.766 68.868 -0.073 0.000 1.018 412 T HN 0.318 nan 8.240 nan 0.000 0.451 413 V N 3.799 123.707 119.914 -0.011 0.000 2.383 413 V HA 0.481 4.601 4.120 0.000 0.000 0.275 413 V C -0.429 175.662 176.094 -0.006 0.000 1.036 413 V CA -0.698 61.602 62.300 0.000 0.000 0.889 413 V CB 1.206 33.042 31.823 0.020 0.000 0.985 413 V HN 0.665 nan 8.190 nan 0.000 0.459 414 L N 7.458 128.679 121.223 -0.004 0.000 2.287 414 L HA 0.664 5.004 4.340 0.000 0.000 0.287 414 L C -0.734 176.145 176.870 0.015 0.000 1.022 414 L CA 0.218 55.059 54.840 0.002 0.000 0.814 414 L CB 1.118 43.174 42.059 -0.004 0.000 1.217 414 L HN 0.523 nan 8.230 nan 0.000 0.420 415 L N 4.305 125.539 121.223 0.018 0.000 2.354 415 L HA 0.592 4.932 4.340 0.000 0.000 0.269 415 L C -0.440 176.457 176.870 0.044 0.000 1.005 415 L CA -0.648 54.205 54.840 0.021 0.000 0.819 415 L CB 1.835 43.888 42.059 -0.010 0.000 1.311 415 L HN 0.560 nan 8.230 nan 0.000 0.423 416 Q N 2.267 122.102 119.800 0.058 0.000 2.322 416 Q HA 0.509 4.849 4.340 0.000 0.000 0.265 416 Q C -1.708 174.356 176.000 0.106 0.000 0.985 416 Q CA -0.931 54.923 55.803 0.085 0.000 0.849 416 Q CB 2.038 30.822 28.738 0.078 0.000 1.274 416 Q HN 0.429 nan 8.270 nan 0.000 0.449 417 L N 3.901 125.211 121.223 0.146 0.000 2.287 417 L HA 0.339 4.680 4.340 0.000 0.000 0.287 417 L C -0.326 176.671 176.870 0.212 0.000 1.022 417 L CA -0.078 54.861 54.840 0.165 0.000 0.814 417 L CB 1.558 43.716 42.059 0.165 0.000 1.217 417 L HN 0.459 nan 8.230 nan 0.000 0.420 418 E N 3.147 123.470 120.200 0.206 0.000 2.113 418 E HA 0.164 4.514 4.350 0.000 0.000 0.273 418 E C -0.489 176.243 176.600 0.221 0.000 0.924 418 E CA -0.390 56.127 56.400 0.194 0.000 0.764 418 E CB 1.581 31.371 29.700 0.150 0.000 1.104 418 E HN 0.433 nan 8.360 nan 0.000 0.406 419 N N 2.830 121.664 118.700 0.224 0.000 2.468 419 N HA 0.007 4.747 4.740 0.000 0.000 0.265 419 N C -0.681 174.946 175.510 0.195 0.000 1.199 419 N CA 0.565 53.745 53.050 0.216 0.000 0.928 419 N CB 0.616 39.235 38.487 0.220 0.000 1.059 419 N HN 0.392 nan 8.380 nan 0.000 0.467 420 T N 0.924 115.612 114.554 0.223 0.000 2.906 420 T HA 0.318 4.668 4.350 0.000 0.000 0.295 420 T C 0.915 175.723 174.700 0.179 0.000 1.075 420 T CA -0.836 61.401 62.100 0.228 0.000 1.005 420 T CB 1.564 70.659 68.868 0.378 0.000 1.136 420 T HN 0.463 nan 8.240 nan 0.000 0.498 421 M N 0.467 120.146 119.600 0.131 0.000 2.476 421 M HA 0.199 4.680 4.480 0.000 0.000 0.262 421 M C 0.834 177.164 176.300 0.049 0.000 1.111 421 M CA 0.483 55.829 55.300 0.077 0.000 1.127 421 M CB -0.014 32.617 32.600 0.051 0.000 1.376 421 M HN 0.741 nan 8.290 nan 0.000 0.465 422 Q N 0.000 119.838 119.800 0.064 0.000 2.315 422 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 422 Q CA 0.000 55.753 55.803 -0.084 0.000 1.022 422 Q CB 0.000 28.698 28.738 -0.067 0.000 1.108 422 Q HN 0.000 nan 8.270 nan 0.000 0.481