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 3hg3_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 WGVDLLKFAG 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 QMSL 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 0.000 176.906 176.870 0.060 0.000 1.165 32 L CA 0.000 54.902 54.840 0.103 0.000 0.813 32 L CB 0.000 42.171 42.059 0.187 0.000 0.961 33 D N 2.186 122.599 120.400 0.021 0.000 2.994 33 D HA 0.241 4.882 4.640 0.002 0.000 0.240 33 D C 0.527 176.843 176.300 0.027 0.000 1.195 33 D CA 0.252 54.260 54.000 0.014 0.000 0.957 33 D CB 0.145 40.938 40.800 -0.013 0.000 1.105 33 D HN 0.568 nan 8.370 nan 0.000 0.477 34 N N 0.071 118.803 118.700 0.054 0.000 2.214 34 N HA 0.132 4.873 4.740 0.002 0.000 0.214 34 N C 1.379 176.932 175.510 0.071 0.000 1.132 34 N CA 0.240 53.326 53.050 0.060 0.000 0.856 34 N CB 0.344 38.876 38.487 0.075 0.000 1.020 34 N HN 0.167 nan 8.380 nan 0.000 0.509 35 G N 0.081 108.924 108.800 0.071 0.000 2.184 35 G HA2 -0.270 3.691 3.960 0.002 0.000 0.264 35 G HA3 -0.270 3.691 3.960 0.002 0.000 0.264 35 G C -0.258 174.708 174.900 0.110 0.000 0.975 35 G CA 0.723 45.870 45.100 0.079 0.000 0.642 35 G HN 0.358 nan 8.290 nan 0.000 0.536 36 L N -1.030 120.273 121.223 0.133 0.000 2.365 36 L HA 0.695 5.036 4.340 0.002 0.000 0.267 36 L C 1.662 178.661 176.870 0.216 0.000 1.033 36 L CA -0.576 54.370 54.840 0.176 0.000 0.802 36 L CB 1.351 43.523 42.059 0.189 0.000 1.267 36 L HN 1.166 nan 8.230 nan 0.000 0.457 37 A N 0.516 123.497 122.820 0.267 0.000 2.745 37 A HA -0.187 4.134 4.320 0.002 0.000 0.296 37 A C 1.504 179.383 177.584 0.492 0.000 1.500 37 A CA 0.559 52.834 52.037 0.395 0.000 0.766 37 A CB -1.217 18.089 19.000 0.510 0.000 1.030 37 A HN 0.747 nan 8.150 nan 0.000 0.489 38 R N -0.008 120.687 120.500 0.324 0.000 2.189 38 R HA -0.011 4.330 4.340 0.002 0.000 0.223 38 R C 1.238 177.800 176.300 0.437 0.000 1.092 38 R CA 1.603 57.886 56.100 0.304 0.000 0.989 38 R CB -0.984 29.424 30.300 0.180 0.000 0.876 38 R HN 1.173 nan 8.270 nan 0.000 0.457 39 T N -2.349 112.397 114.554 0.320 0.000 2.916 39 T HA 0.547 4.898 4.350 0.002 0.000 0.292 39 T C -2.954 171.599 174.700 -0.246 0.000 1.064 39 T CA -2.677 59.470 62.100 0.078 0.000 1.011 39 T CB 2.846 71.682 68.868 -0.054 0.000 1.152 39 T HN -0.270 nan 8.240 nan 0.000 0.510 40 P HA 0.149 nan 4.420 nan 0.000 0.264 40 P C -0.036 176.959 177.300 -0.508 0.000 1.183 40 P CA 0.097 62.528 63.100 -1.115 0.000 0.763 40 P CB -0.061 30.987 31.700 -1.088 0.000 0.807 41 T N 4.719 119.039 114.554 -0.390 0.000 2.928 41 T HA 0.206 4.557 4.350 0.002 0.000 0.305 41 T C 0.459 174.818 174.700 -0.569 0.000 1.035 41 T CA 0.401 62.310 62.100 -0.318 0.000 1.145 41 T CB -0.181 68.585 68.868 -0.169 0.000 0.963 41 T HN 0.280 nan 8.240 nan 0.000 0.545 42 M N 2.321 121.699 119.600 -0.370 0.000 2.393 42 M HA 0.637 5.118 4.480 0.002 0.000 0.316 42 M C 0.529 176.780 176.300 -0.082 0.000 1.087 42 M CA -0.456 54.613 55.300 -0.384 0.000 0.937 42 M CB 2.399 34.760 32.600 -0.399 0.000 1.668 42 M HN 0.900 nan 8.290 nan 0.000 0.438 43 G N 1.418 110.243 108.800 0.041 0.000 2.435 43 G HA2 0.406 4.367 3.960 0.002 0.000 0.296 43 G HA3 0.406 4.367 3.960 0.002 0.000 0.296 43 G C -2.929 172.321 174.900 0.584 0.000 1.240 43 G CA -0.657 44.725 45.100 0.471 0.000 0.872 43 G HN 0.721 nan 8.290 nan 0.000 0.480 44 W N -0.129 121.429 121.300 0.431 0.000 2.883 44 W HA 0.774 5.435 4.660 0.002 0.000 0.335 44 W C -1.717 175.030 176.519 0.381 0.000 1.083 44 W CA -0.961 56.553 57.345 0.281 0.000 1.233 44 W CB 2.087 31.597 29.460 0.082 0.000 1.412 44 W HN 0.550 nan 8.180 nan 0.000 0.490 45 L N 6.120 127.164 121.223 -0.298 0.000 2.436 45 L HA 0.305 4.646 4.340 0.002 0.000 0.268 45 L C 1.244 177.657 176.870 -0.762 0.000 0.974 45 L CA -0.509 54.174 54.840 -0.262 0.000 0.826 45 L CB 1.355 43.337 42.059 -0.128 0.000 1.291 45 L HN 0.740 nan 8.230 nan 0.000 0.406 46 H N 3.558 122.399 119.070 -0.381 0.000 2.495 46 H HA -0.123 4.434 4.556 0.002 0.000 0.287 46 H C 1.278 176.628 175.328 0.038 0.000 1.033 46 H CA 1.121 57.013 56.048 -0.260 0.000 1.307 46 H CB -0.039 29.871 29.762 0.247 0.000 1.401 46 H HN 0.836 nan 8.280 nan 0.000 0.555 47 W N 2.506 123.547 121.300 -0.431 0.000 2.315 47 W HA -0.206 4.455 4.660 0.002 0.000 0.323 47 W C 2.215 178.701 176.519 -0.054 0.000 1.233 47 W CA 1.893 59.065 57.345 -0.289 0.000 1.267 47 W CB -0.139 29.153 29.460 -0.280 0.000 1.160 47 W HN 0.278 nan 8.180 nan 0.000 0.474 48 E N 0.804 120.937 120.200 -0.111 0.000 2.077 48 E HA -0.261 4.090 4.350 0.002 0.000 0.193 48 E C 2.137 178.590 176.600 -0.246 0.000 0.989 48 E CA 1.542 57.831 56.400 -0.184 0.000 0.800 48 E CB -0.287 29.388 29.700 -0.041 0.000 0.746 48 E HN 0.109 nan 8.360 nan 0.000 0.452 49 R N -0.870 119.505 120.500 -0.209 0.000 2.093 49 R HA 0.004 4.345 4.340 0.002 0.000 0.224 49 R C 1.884 177.896 176.300 -0.479 0.000 1.101 49 R CA 1.296 57.200 56.100 -0.328 0.000 0.979 49 R CB -0.461 29.611 30.300 -0.380 0.000 0.877 49 R HN 0.154 nan 8.270 nan 0.000 0.441 50 F N -0.868 119.050 119.950 -0.053 0.000 2.712 50 F HA 0.370 4.898 4.527 0.002 0.000 0.297 50 F C 1.086 176.820 175.800 -0.110 0.000 1.114 50 F CA 0.167 58.158 58.000 -0.015 0.000 1.305 50 F CB 0.109 39.150 39.000 0.069 0.000 1.086 50 F HN -0.140 nan 8.300 nan 0.000 0.599 51 M N -1.189 118.291 119.600 -0.200 0.000 7.319 51 M HA -0.412 4.069 4.480 0.002 0.000 0.235 51 M C 0.384 176.574 176.300 -0.184 0.000 0.480 51 M CA 1.533 56.331 55.300 -0.836 0.000 1.311 51 M CB -1.413 30.756 32.600 -0.719 0.000 0.421 51 M HN 0.164 nan 8.290 nan 0.000 0.637 52 c N 2.407 120.966 118.600 -0.068 0.000 2.508 52 c HA 0.358 4.929 4.570 0.002 0.000 0.330 52 c C 0.154 174.348 174.090 0.174 0.000 1.435 52 c CA -0.571 55.913 56.329 0.259 0.000 1.712 52 c CB -1.833 40.925 42.510 0.414 0.000 2.741 52 c HN 0.461 nan 8.230 nan 0.000 0.562 53 N N 1.462 120.234 118.700 0.122 0.000 2.399 53 N HA 0.192 4.934 4.740 0.002 0.000 0.259 53 N C 0.528 176.099 175.510 0.102 0.000 1.160 53 N CA 0.190 53.296 53.050 0.094 0.000 0.946 53 N CB 0.479 39.018 38.487 0.086 0.000 1.156 53 N HN 0.629 nan 8.380 nan 0.000 0.489 54 L N 1.185 122.472 121.223 0.107 0.000 2.693 54 L HA 0.247 4.588 4.340 0.002 0.000 0.235 54 L C 0.380 177.292 176.870 0.071 0.000 1.127 54 L CA -0.075 54.831 54.840 0.109 0.000 0.914 54 L CB 0.140 42.292 42.059 0.156 0.000 1.193 54 L HN 0.315 nan 8.230 nan 0.000 0.502 55 D N -0.099 120.333 120.400 0.053 0.000 2.563 55 D HA 0.119 4.760 4.640 0.002 0.000 0.222 55 D C 0.936 177.248 176.300 0.020 0.000 1.145 55 D CA -0.133 53.888 54.000 0.034 0.000 1.001 55 D CB 0.460 41.278 40.800 0.029 0.000 1.049 55 D HN 0.117 nan 8.370 nan 0.000 0.515 56 c N 1.699 120.307 118.600 0.012 0.000 2.500 56 c HA -0.010 4.561 4.570 0.002 0.000 0.273 56 c C 2.420 176.507 174.090 -0.006 0.000 1.428 56 c CA -0.134 56.191 56.329 -0.006 0.000 1.766 56 c CB -0.300 42.197 42.510 -0.022 0.000 1.817 56 c HN 0.585 nan 8.230 nan 0.000 0.543 57 Q N 0.949 120.751 119.800 0.002 0.000 2.016 57 Q HA -0.103 4.238 4.340 0.002 0.000 0.200 57 Q C 2.058 178.058 176.000 0.000 0.000 0.978 57 Q CA 1.393 57.196 55.803 0.001 0.000 0.833 57 Q CB -0.258 28.483 28.738 0.004 0.000 0.895 57 Q HN 0.656 nan 8.270 nan 0.000 0.427 58 E N 0.377 120.579 120.200 0.003 0.000 2.250 58 E HA 0.007 4.358 4.350 0.002 0.000 0.192 58 E C 0.057 176.659 176.600 0.002 0.000 0.986 58 E CA 0.423 56.824 56.400 0.001 0.000 0.849 58 E CB 0.434 30.135 29.700 0.002 0.000 0.797 58 E HN 0.417 nan 8.360 nan 0.000 0.482 59 E N 1.077 121.280 120.200 0.006 0.000 3.651 59 E HA 0.122 4.473 4.350 0.002 0.000 0.220 59 E C -2.077 174.528 176.600 0.008 0.000 1.222 59 E CA -1.231 55.176 56.400 0.011 0.000 1.114 59 E CB 1.281 30.992 29.700 0.020 0.000 1.278 59 E HN -0.007 nan 8.360 nan 0.000 0.412 60 P HA -0.119 nan 4.420 nan 0.000 0.221 60 P C 0.460 177.743 177.300 -0.029 0.000 1.150 60 P CA 0.968 64.056 63.100 -0.021 0.000 0.800 60 P CB 0.432 32.119 31.700 -0.022 0.000 0.787 61 D N -0.612 119.788 120.400 0.000 0.000 2.347 61 D HA -0.024 4.617 4.640 0.002 0.000 0.213 61 D C 1.576 177.906 176.300 0.048 0.000 0.985 61 D CA 0.999 55.008 54.000 0.015 0.000 0.879 61 D CB -0.017 40.816 40.800 0.055 0.000 0.919 61 D HN 0.308 nan 8.370 nan 0.000 0.526 62 S N -0.915 114.829 115.700 0.074 0.000 2.733 62 S HA 0.069 4.540 4.470 0.002 0.000 0.247 62 S C 0.955 175.621 174.600 0.110 0.000 1.043 62 S CA -0.636 57.686 58.200 0.202 0.000 1.066 62 S CB -0.846 62.536 63.200 0.302 0.000 1.045 62 S HN 0.293 nan 8.310 nan 0.000 0.586 63 c N 2.270 120.872 118.600 0.003 0.000 2.657 63 c HA 0.651 5.222 4.570 0.002 0.000 0.404 63 c C 0.676 174.705 174.090 -0.101 0.000 1.291 63 c CA -1.239 55.082 56.329 -0.014 0.000 2.218 63 c CB -0.875 41.627 42.510 -0.013 0.000 2.687 63 c HN 0.444 nan 8.230 nan 0.000 0.634 64 I N 4.568 125.110 120.570 -0.047 0.000 2.471 64 I HA 0.254 4.425 4.170 0.002 0.000 0.294 64 I C 0.885 176.980 176.117 -0.036 0.000 1.123 64 I CA 1.049 62.330 61.300 -0.033 0.000 1.336 64 I CB -1.265 36.789 38.000 0.089 0.000 1.430 64 I HN 1.023 nan 8.210 nan 0.000 0.533 65 S N 3.998 119.545 115.700 -0.255 0.000 2.618 65 S HA 0.421 4.892 4.470 0.002 0.000 0.277 65 S C 0.789 174.928 174.600 -0.768 0.000 1.138 65 S CA -0.755 57.050 58.200 -0.659 0.000 0.844 65 S CB 2.112 65.086 63.200 -0.376 0.000 1.127 65 S HN 0.610 nan 8.310 nan 0.000 0.474 66 E N 1.245 120.804 120.200 -1.067 0.000 2.118 66 E HA -0.240 4.111 4.350 0.002 0.000 0.195 66 E C 1.668 178.149 176.600 -0.200 0.000 0.992 66 E CA 1.213 57.348 56.400 -0.442 0.000 0.804 66 E CB -0.307 29.248 29.700 -0.241 0.000 0.741 66 E HN 0.686 nan 8.360 nan 0.000 0.458 67 K N 0.603 120.853 120.400 -0.250 0.000 2.057 67 K HA -0.179 4.142 4.320 0.002 0.000 0.207 67 K C 2.264 178.729 176.600 -0.226 0.000 1.049 67 K CA 1.185 57.346 56.287 -0.211 0.000 0.931 67 K CB -0.159 32.231 32.500 -0.185 0.000 0.714 67 K HN 0.180 nan 8.250 nan 0.000 0.440 68 L N 0.554 121.598 121.223 -0.298 0.000 2.012 68 L HA -0.147 4.195 4.340 0.002 0.000 0.210 68 L C 1.876 178.442 176.870 -0.507 0.000 1.073 68 L CA 1.767 56.325 54.840 -0.469 0.000 0.748 68 L CB -0.466 41.181 42.059 -0.688 0.000 0.891 68 L HN 0.145 nan 8.230 nan 0.000 0.431 69 F N -1.246 118.585 119.950 -0.198 0.000 2.259 69 F HA -0.126 4.402 4.527 0.002 0.000 0.298 69 F C 2.335 178.070 175.800 -0.109 0.000 1.088 69 F CA 1.266 59.194 58.000 -0.119 0.000 1.358 69 F CB -0.544 38.479 39.000 0.039 0.000 1.040 69 F HN 0.039 nan 8.300 nan 0.000 0.505 70 M N -0.336 119.276 119.600 0.020 0.000 2.132 70 M HA -0.194 4.287 4.480 0.002 0.000 0.263 70 M C 2.057 178.364 176.300 0.012 0.000 1.065 70 M CA 1.660 56.955 55.300 -0.008 0.000 1.122 70 M CB -0.446 31.965 32.600 -0.315 0.000 1.365 70 M HN 0.114 nan 8.290 nan 0.000 0.411 71 E N -0.088 120.045 120.200 -0.112 0.000 2.077 71 E HA -0.181 4.170 4.350 0.002 0.000 0.193 71 E C 2.054 178.546 176.600 -0.180 0.000 0.989 71 E CA 1.130 57.451 56.400 -0.132 0.000 0.800 71 E CB -0.035 29.559 29.700 -0.178 0.000 0.746 71 E HN 0.415 nan 8.360 nan 0.000 0.452 72 M N 0.281 119.692 119.600 -0.315 0.000 2.159 72 M HA -0.089 4.392 4.480 0.002 0.000 0.263 72 M C 2.440 178.574 176.300 -0.276 0.000 1.063 72 M CA 1.150 56.159 55.300 -0.485 0.000 1.110 72 M CB -1.111 30.904 32.600 -0.976 0.000 1.374 72 M HN 0.099 nan 8.290 nan 0.000 0.411 73 A N 0.397 123.154 122.820 -0.104 0.000 1.883 73 A HA -0.199 4.122 4.320 0.002 0.000 0.217 73 A C 2.106 179.691 177.584 0.001 0.000 1.186 73 A CA 1.964 54.003 52.037 0.003 0.000 0.624 73 A CB -0.780 18.292 19.000 0.120 0.000 0.822 73 A HN 0.563 nan 8.150 nan 0.000 0.444 74 E N -0.235 119.981 120.200 0.026 0.000 2.058 74 E HA -0.181 4.170 4.350 0.002 0.000 0.194 74 E C 1.944 178.551 176.600 0.013 0.000 0.997 74 E CA 1.440 57.852 56.400 0.019 0.000 0.801 74 E CB -0.320 29.404 29.700 0.040 0.000 0.746 74 E HN 0.627 nan 8.360 nan 0.000 0.450 75 L N 0.094 121.312 121.223 -0.008 0.000 2.156 75 L HA -0.121 4.220 4.340 0.002 0.000 0.208 75 L C 2.495 179.475 176.870 0.184 0.000 1.095 75 L CA 0.691 55.559 54.840 0.047 0.000 0.770 75 L CB -0.235 41.816 42.059 -0.012 0.000 0.914 75 L HN 0.207 nan 8.230 nan 0.000 0.439 76 M N -0.994 118.668 119.600 0.104 0.000 2.149 76 M HA -0.210 4.271 4.480 0.002 0.000 0.261 76 M C 2.167 178.615 176.300 0.247 0.000 1.064 76 M CA 1.449 56.889 55.300 0.232 0.000 1.102 76 M CB -0.268 32.388 32.600 0.093 0.000 1.369 76 M HN 0.106 nan 8.290 nan 0.000 0.408 77 V N -0.467 119.520 119.914 0.123 0.000 2.273 77 V HA -0.188 3.933 4.120 0.002 0.000 0.242 77 V C 2.409 178.537 176.094 0.055 0.000 1.035 77 V CA 2.034 64.378 62.300 0.074 0.000 1.013 77 V CB -0.807 31.029 31.823 0.022 0.000 0.652 77 V HN 0.574 nan 8.190 nan 0.000 0.452 78 S N -0.243 115.485 115.700 0.047 0.000 2.423 78 S HA -0.125 4.346 4.470 0.002 0.000 0.231 78 S C 1.527 176.127 174.600 0.000 0.000 1.014 78 S CA 1.111 59.322 58.200 0.018 0.000 0.965 78 S CB -0.277 62.931 63.200 0.013 0.000 0.785 78 S HN 0.588 nan 8.310 nan 0.000 0.495 79 E N 0.816 121.033 120.200 0.029 0.000 2.444 79 E HA 0.264 4.615 4.350 0.002 0.000 0.191 79 E C 1.178 177.572 176.600 -0.343 0.000 1.041 79 E CA 0.434 56.781 56.400 -0.090 0.000 0.883 79 E CB 0.152 29.887 29.700 0.058 0.000 1.024 79 E HN 0.702 nan 8.360 nan 0.000 0.470 80 G N 0.764 109.453 108.800 -0.185 0.000 2.143 80 G HA2 -0.279 3.683 3.960 0.002 0.000 0.249 80 G HA3 -0.279 3.683 3.960 0.002 0.000 0.249 80 G C 0.749 175.549 174.900 -0.166 0.000 0.981 80 G CA 0.379 45.365 45.100 -0.190 0.000 0.665 80 G HN 0.341 nan 8.290 nan 0.000 0.528 81 W N 0.316 121.660 121.300 0.073 0.000 2.379 81 W HA 0.101 4.762 4.660 0.002 0.000 0.307 81 W C 2.596 179.250 176.519 0.225 0.000 1.200 81 W CA 1.574 59.012 57.345 0.156 0.000 1.297 81 W CB -0.218 29.283 29.460 0.067 0.000 1.140 81 W HN 0.340 nan 8.180 nan 0.000 0.507 82 K N 0.545 121.152 120.400 0.346 0.000 2.032 82 K HA -0.221 4.100 4.320 0.002 0.000 0.209 82 K C 1.510 178.195 176.600 0.141 0.000 1.048 82 K CA 2.106 58.526 56.287 0.221 0.000 0.927 82 K CB -0.341 32.242 32.500 0.139 0.000 0.712 82 K HN -0.043 nan 8.250 nan 0.000 0.441 83 D N 0.147 120.604 120.400 0.094 0.000 2.149 83 D HA -0.142 4.499 4.640 0.002 0.000 0.198 83 D C 1.634 177.960 176.300 0.042 0.000 0.990 83 D CA 1.334 55.360 54.000 0.043 0.000 0.839 83 D CB -0.146 40.657 40.800 0.006 0.000 0.948 83 D HN 0.385 nan 8.370 nan 0.000 0.460 84 A N -0.625 122.245 122.820 0.084 0.000 2.119 84 A HA 0.309 4.630 4.320 0.002 0.000 0.217 84 A C 1.878 179.461 177.584 -0.002 0.000 1.153 84 A CA 1.726 53.810 52.037 0.077 0.000 0.692 84 A CB 0.023 19.136 19.000 0.189 0.000 0.799 84 A HN 0.326 nan 8.150 nan 0.000 0.458 85 G N -3.154 105.657 108.800 0.019 0.000 2.318 85 G HA2 -0.152 3.809 3.960 0.002 0.000 0.172 85 G HA3 -0.152 3.809 3.960 0.002 0.000 0.172 85 G C -0.109 174.741 174.900 -0.084 0.000 1.002 85 G CA -0.177 44.870 45.100 -0.088 0.000 0.697 85 G HN 0.301 nan 8.290 nan 0.000 0.483 86 Y N 2.453 122.848 120.300 0.158 0.000 2.624 86 Y HA 0.412 4.963 4.550 0.002 0.000 0.354 86 Y C 1.563 177.572 175.900 0.181 0.000 1.051 86 Y CA 0.688 58.899 58.100 0.185 0.000 1.377 86 Y CB 0.557 39.177 38.460 0.267 0.000 1.168 86 Y HN 0.525 nan 8.280 nan 0.000 0.525 87 E N 0.624 120.990 120.200 0.277 0.000 2.453 87 E HA 0.066 4.417 4.350 0.002 0.000 0.211 87 E C -0.849 175.803 176.600 0.087 0.000 0.897 87 E CA -0.141 56.343 56.400 0.140 0.000 1.063 87 E CB 0.219 29.928 29.700 0.015 0.000 1.080 87 E HN 0.473 nan 8.360 nan 0.000 0.512 88 Y N 1.771 122.232 120.300 0.268 0.000 2.404 88 Y HA 0.309 4.860 4.550 0.002 0.000 0.344 88 Y C -0.406 175.741 175.900 0.411 0.000 0.970 88 Y CA -1.125 57.177 58.100 0.337 0.000 1.180 88 Y CB 1.261 39.980 38.460 0.432 0.000 1.138 88 Y HN 0.079 nan 8.280 nan 0.000 0.510 89 L N 5.147 126.631 121.223 0.436 0.000 2.261 89 L HA 0.491 4.832 4.340 0.002 0.000 0.289 89 L C -1.022 176.134 176.870 0.475 0.000 1.059 89 L CA -0.326 54.798 54.840 0.473 0.000 0.816 89 L CB -0.152 42.098 42.059 0.319 0.000 1.191 89 L HN 0.673 nan 8.230 nan 0.000 0.431 90 C N 5.954 125.610 119.300 0.592 0.000 2.345 90 C HA 0.546 5.007 4.460 0.002 0.000 0.323 90 C C 0.288 175.543 174.990 0.442 0.000 1.276 90 C CA -1.189 58.062 59.018 0.388 0.000 1.543 90 C CB 0.496 28.392 27.740 0.260 0.000 2.211 90 C HN 0.695 nan 8.230 nan 0.000 0.493 91 I N 3.094 123.741 120.570 0.127 0.000 2.395 91 I HA 0.220 4.391 4.170 0.002 0.000 0.289 91 I C 0.698 176.957 176.117 0.238 0.000 1.023 91 I CA 0.462 61.827 61.300 0.109 0.000 1.350 91 I CB 0.377 38.081 38.000 -0.493 0.000 1.409 91 I HN 0.699 nan 8.210 nan 0.000 0.507 92 D N 3.769 124.372 120.400 0.338 0.000 2.481 92 D HA 0.082 4.723 4.640 0.002 0.000 0.283 92 D C -0.376 175.905 176.300 -0.030 0.000 1.192 92 D CA -0.427 53.552 54.000 -0.035 0.000 1.100 92 D CB 0.952 41.509 40.800 -0.406 0.000 1.166 92 D HN 0.426 nan 8.370 nan 0.000 0.584 93 D N -0.971 118.999 120.400 -0.717 0.000 2.378 93 D HA 0.020 4.661 4.640 0.002 0.000 0.238 93 D C 0.163 176.576 176.300 0.188 0.000 1.180 93 D CA 0.200 53.875 54.000 -0.541 0.000 0.895 93 D CB 0.327 40.698 40.800 -0.714 0.000 1.192 93 D HN 0.528 nan 8.370 nan 0.000 0.438 94 c N 1.656 120.246 118.600 -0.016 0.000 4.550 94 c HA -0.112 4.459 4.570 0.002 0.000 0.282 94 c C 1.570 175.576 174.090 -0.140 0.000 1.290 94 c CA 0.019 56.229 56.329 -0.198 0.000 1.964 94 c CB -2.498 40.158 42.510 0.243 0.000 1.284 94 c HN 0.783 nan 8.230 nan 0.000 0.758 95 W N 0.381 121.561 121.300 -0.200 0.000 2.812 95 W HA 0.358 5.019 4.660 0.002 0.000 0.263 95 W C 0.882 177.172 176.519 -0.382 0.000 1.284 95 W CA 0.622 57.793 57.345 -0.290 0.000 1.430 95 W CB -0.774 28.392 29.460 -0.490 0.000 1.088 95 W HN 0.554 nan 8.180 nan 0.000 0.623 96 M N 1.922 120.832 119.600 -1.149 0.000 2.359 96 M HA 0.700 5.181 4.480 0.002 0.000 0.322 96 M C 0.159 176.115 176.300 -0.574 0.000 1.166 96 M CA -0.484 54.190 55.300 -1.044 0.000 1.067 96 M CB 0.879 32.601 32.600 -1.463 0.000 1.523 96 M HN -0.141 nan 8.290 nan 0.000 0.467 97 A N 2.178 124.845 122.820 -0.255 0.000 2.429 97 A HA 0.418 4.739 4.320 0.002 0.000 0.242 97 A C -1.763 175.869 177.584 0.080 0.000 1.088 97 A CA -1.071 50.937 52.037 -0.048 0.000 0.784 97 A CB -0.876 18.122 19.000 -0.003 0.000 1.038 97 A HN 0.780 nan 8.150 nan 0.000 0.501 98 P HA -0.060 nan 4.420 nan 0.000 0.220 98 P C 0.063 177.403 177.300 0.068 0.000 1.148 98 P CA 1.239 64.457 63.100 0.196 0.000 0.803 98 P CB 0.228 31.988 31.700 0.099 0.000 0.782 99 Q N -1.074 118.740 119.800 0.022 0.000 2.433 99 Q HA 0.360 4.701 4.340 0.002 0.000 0.279 99 Q C 0.006 175.974 176.000 -0.052 0.000 1.105 99 Q CA -0.816 54.971 55.803 -0.025 0.000 0.815 99 Q CB 2.124 30.849 28.738 -0.022 0.000 1.403 99 Q HN 0.045 nan 8.270 nan 0.000 0.435 100 R N 0.928 121.368 120.500 -0.099 0.000 2.679 100 R HA 0.090 4.431 4.340 0.002 0.000 0.269 100 R C 0.166 176.428 176.300 -0.064 0.000 1.076 100 R CA -0.279 55.747 56.100 -0.124 0.000 1.160 100 R CB 0.277 30.428 30.300 -0.249 0.000 1.054 100 R HN 0.644 nan 8.270 nan 0.000 0.507 101 D N -0.250 120.126 120.400 -0.040 0.000 2.393 101 D HA -0.069 4.572 4.640 0.002 0.000 0.246 101 D C 0.732 177.024 176.300 -0.014 0.000 1.275 101 D CA -0.338 53.657 54.000 -0.010 0.000 0.979 101 D CB 0.369 41.180 40.800 0.018 0.000 1.101 101 D HN 0.424 nan 8.370 nan 0.000 0.505 102 S N -1.362 114.339 115.700 0.000 0.000 2.507 102 S HA -0.120 4.351 4.470 0.002 0.000 0.235 102 S C 0.873 175.477 174.600 0.006 0.000 0.988 102 S CA 0.346 58.547 58.200 0.003 0.000 0.944 102 S CB -0.351 62.853 63.200 0.006 0.000 0.762 102 S HN 0.490 nan 8.310 nan 0.000 0.526 103 E N 0.849 121.050 120.200 0.002 0.000 2.444 103 E HA 0.246 4.597 4.350 0.002 0.000 0.191 103 E C 1.213 177.816 176.600 0.004 0.000 1.041 103 E CA 0.386 56.787 56.400 0.002 0.000 0.883 103 E CB -0.017 29.681 29.700 -0.004 0.000 1.024 103 E HN 0.667 nan 8.360 nan 0.000 0.470 104 G N 2.379 111.177 108.800 -0.003 0.000 2.153 104 G HA2 -0.338 3.623 3.960 0.002 0.000 0.252 104 G HA3 -0.338 3.623 3.960 0.002 0.000 0.252 104 G C 0.201 175.017 174.900 -0.141 0.000 0.994 104 G CA 0.204 45.294 45.100 -0.017 0.000 0.698 104 G HN 0.207 nan 8.290 nan 0.000 0.521 105 R N -0.571 119.863 120.500 -0.109 0.000 2.457 105 R HA 0.597 4.938 4.340 0.002 0.000 0.284 105 R C 0.895 177.130 176.300 -0.108 0.000 1.024 105 R CA -0.850 55.174 56.100 -0.126 0.000 1.025 105 R CB 0.970 31.226 30.300 -0.074 0.000 1.063 105 R HN 0.230 nan 8.270 nan 0.000 0.493 106 L N 2.710 123.878 121.223 -0.092 0.000 2.485 106 L HA -0.015 4.326 4.340 0.002 0.000 0.275 106 L C 0.387 177.381 176.870 0.207 0.000 1.207 106 L CA 0.636 55.488 54.840 0.020 0.000 0.855 106 L CB 0.071 42.222 42.059 0.153 0.000 1.114 106 L HN 0.412 nan 8.230 nan 0.000 0.485 107 Q N 2.110 121.984 119.800 0.124 0.000 2.337 107 Q HA 0.604 4.945 4.340 0.002 0.000 0.266 107 Q C -0.524 175.578 176.000 0.170 0.000 1.023 107 Q CA -0.923 55.007 55.803 0.211 0.000 0.829 107 Q CB 2.212 31.010 28.738 0.100 0.000 1.306 107 Q HN 0.744 nan 8.270 nan 0.000 0.449 108 A N 1.879 124.867 122.820 0.280 0.000 2.511 108 A HA 0.037 4.358 4.320 0.002 0.000 0.242 108 A C -0.237 177.417 177.584 0.116 0.000 1.069 108 A CA -0.130 52.017 52.037 0.183 0.000 0.763 108 A CB -0.026 19.001 19.000 0.044 0.000 1.001 108 A HN 0.812 nan 8.150 nan 0.000 0.498 109 D N 2.959 123.427 120.400 0.112 0.000 2.531 109 D HA 0.088 4.729 4.640 0.002 0.000 0.239 109 D C -1.061 175.339 176.300 0.168 0.000 1.144 109 D CA -0.623 53.455 54.000 0.131 0.000 0.869 109 D CB 0.837 41.735 40.800 0.164 0.000 1.160 109 D HN 0.269 nan 8.370 nan 0.000 0.484 110 P HA -0.139 nan 4.420 nan 0.000 0.221 110 P C 0.707 178.036 177.300 0.048 0.000 1.150 110 P CA 1.108 64.249 63.100 0.067 0.000 0.800 110 P CB 0.359 32.085 31.700 0.043 0.000 0.787 111 Q N -0.590 119.243 119.800 0.056 0.000 2.204 111 Q HA 0.093 4.434 4.340 0.002 0.000 0.198 111 Q C 2.304 178.311 176.000 0.010 0.000 0.946 111 Q CA 1.133 56.952 55.803 0.026 0.000 0.859 111 Q CB -0.148 28.607 28.738 0.029 0.000 0.946 111 Q HN 0.220 nan 8.270 nan 0.000 0.474 112 R N -1.364 119.164 120.500 0.048 0.000 2.237 112 R HA 0.198 4.540 4.340 0.002 0.000 0.195 112 R C -0.159 175.994 176.300 -0.246 0.000 0.956 112 R CA 0.338 56.403 56.100 -0.060 0.000 1.029 112 R CB 0.582 30.892 30.300 0.016 0.000 0.972 112 R HN 0.099 nan 8.270 nan 0.000 0.493 113 F N 1.168 121.133 119.950 0.025 0.000 2.542 113 F HA 0.300 4.828 4.527 0.002 0.000 0.323 113 F C -1.691 174.102 175.800 -0.011 0.000 1.411 113 F CA -2.045 55.966 58.000 0.019 0.000 1.124 113 F CB 1.545 40.562 39.000 0.027 0.000 1.331 113 F HN -0.142 nan 8.300 nan 0.000 0.560 114 P HA -0.167 nan 4.420 nan 0.000 0.220 114 P C 0.887 178.098 177.300 -0.148 0.000 1.148 114 P CA 1.708 64.766 63.100 -0.070 0.000 0.803 114 P CB 0.101 31.695 31.700 -0.176 0.000 0.782 115 H N -0.953 118.125 119.070 0.012 0.000 2.551 115 H HA 0.322 4.879 4.556 0.002 0.000 0.266 115 H C 1.277 176.592 175.328 -0.021 0.000 0.977 115 H CA 0.840 56.882 56.048 -0.009 0.000 1.163 115 H CB -0.377 29.363 29.762 -0.036 0.000 1.381 115 H HN 0.218 nan 8.280 nan 0.000 0.581 116 G N 0.187 109.033 108.800 0.077 0.000 2.781 116 G HA2 -0.223 3.738 3.960 0.002 0.000 0.683 116 G HA3 -0.223 3.738 3.960 0.002 0.000 0.683 116 G C 0.496 175.266 174.900 -0.217 0.000 1.390 116 G CA -0.226 44.833 45.100 -0.069 0.000 0.850 116 G HN 0.120 nan 8.290 nan 0.000 0.557 117 I N 0.461 120.661 120.570 -0.618 0.000 2.500 117 I HA -0.016 4.155 4.170 0.002 0.000 0.252 117 I C 2.836 178.590 176.117 -0.605 0.000 1.142 117 I CA 1.691 62.508 61.300 -0.805 0.000 1.451 117 I CB -1.043 36.053 38.000 -1.507 0.000 1.093 117 I HN 0.749 nan 8.210 nan 0.000 0.430 118 R N 1.144 121.273 120.500 -0.618 0.000 2.080 118 R HA -0.214 4.127 4.340 0.002 0.000 0.236 118 R C 2.246 178.488 176.300 -0.096 0.000 1.137 118 R CA 1.769 57.745 56.100 -0.205 0.000 0.943 118 R CB -0.102 30.190 30.300 -0.013 0.000 0.846 118 R HN 0.435 nan 8.270 nan 0.000 0.431 119 Q N 0.074 119.828 119.800 -0.077 0.000 2.084 119 Q HA -0.194 4.147 4.340 0.002 0.000 0.202 119 Q C 2.191 178.174 176.000 -0.028 0.000 0.978 119 Q CA 1.366 57.155 55.803 -0.023 0.000 0.844 119 Q CB -0.136 28.605 28.738 0.006 0.000 0.898 119 Q HN 0.258 nan 8.270 nan 0.000 0.426 120 L N 0.698 121.880 121.223 -0.069 0.000 2.017 120 L HA -0.131 4.210 4.340 0.002 0.000 0.208 120 L C 2.193 179.021 176.870 -0.070 0.000 1.073 120 L CA 2.091 56.905 54.840 -0.044 0.000 0.745 120 L CB -0.854 41.172 42.059 -0.054 0.000 0.894 120 L HN 0.112 nan 8.230 nan 0.000 0.432 121 A N -0.387 122.329 122.820 -0.173 0.000 1.908 121 A HA -0.246 4.075 4.320 0.002 0.000 0.218 121 A C 2.085 179.420 177.584 -0.414 0.000 1.181 121 A CA 1.949 53.786 52.037 -0.334 0.000 0.627 121 A CB -0.851 18.006 19.000 -0.238 0.000 0.818 121 A HN 0.606 nan 8.150 nan 0.000 0.445 122 N N -1.356 117.268 118.700 -0.126 0.000 2.104 122 N HA -0.193 4.548 4.740 0.002 0.000 0.190 122 N C 1.573 177.098 175.510 0.025 0.000 1.024 122 N CA 1.796 54.848 53.050 0.003 0.000 0.853 122 N CB -0.702 37.819 38.487 0.057 0.000 1.008 122 N HN 0.668 nan 8.380 nan 0.000 0.424 123 Y N 1.640 121.889 120.300 -0.084 0.000 2.145 123 Y HA -0.155 4.396 4.550 0.002 0.000 0.286 123 Y C 2.270 178.140 175.900 -0.051 0.000 1.145 123 Y CA 1.161 59.225 58.100 -0.059 0.000 1.148 123 Y CB -0.386 38.033 38.460 -0.067 0.000 0.981 123 Y HN -0.187 nan 8.280 nan 0.000 0.507 124 V N 0.091 119.997 119.914 -0.013 0.000 2.295 124 V HA -0.370 3.751 4.120 0.002 0.000 0.246 124 V C 2.088 178.157 176.094 -0.042 0.000 1.049 124 V CA 2.525 64.790 62.300 -0.060 0.000 1.024 124 V CB -0.887 30.904 31.823 -0.053 0.000 0.648 124 V HN 0.542 nan 8.190 nan 0.000 0.447 125 H N 0.338 119.390 119.070 -0.029 0.000 2.387 125 H HA -0.127 4.430 4.556 0.002 0.000 0.299 125 H C 2.477 177.765 175.328 -0.067 0.000 1.090 125 H CA 1.326 57.352 56.048 -0.036 0.000 1.332 125 H CB -0.036 29.722 29.762 -0.007 0.000 1.386 125 H HN 0.593 nan 8.280 nan 0.000 0.516 126 S N 0.665 116.371 115.700 0.010 0.000 2.474 126 S HA -0.080 4.391 4.470 0.002 0.000 0.235 126 S C 1.622 176.152 174.600 -0.117 0.000 0.997 126 S CA 0.761 58.921 58.200 -0.067 0.000 0.949 126 S CB 0.066 63.193 63.200 -0.122 0.000 0.766 126 S HN 0.241 nan 8.310 nan 0.000 0.517 127 K N 0.798 121.110 120.400 -0.146 0.000 2.404 127 K HA 0.251 4.572 4.320 0.002 0.000 0.194 127 K C 1.325 177.897 176.600 -0.047 0.000 1.023 127 K CA 0.595 56.807 56.287 -0.126 0.000 1.094 127 K CB -0.278 32.123 32.500 -0.164 0.000 0.841 127 K HN 0.594 nan 8.250 nan 0.000 0.523 128 G N 1.664 110.453 108.800 -0.019 0.000 2.147 128 G HA2 -0.251 3.710 3.960 0.002 0.000 0.244 128 G HA3 -0.251 3.710 3.960 0.002 0.000 0.244 128 G C 0.002 174.904 174.900 0.004 0.000 1.005 128 G CA 0.147 45.245 45.100 -0.004 0.000 0.713 128 G HN 0.207 nan 8.290 nan 0.000 0.515 129 L N -1.278 119.960 121.223 0.025 0.000 2.335 129 L HA 0.778 5.119 4.340 0.002 0.000 0.268 129 L C 0.538 177.443 176.870 0.058 0.000 1.016 129 L CA -1.190 53.664 54.840 0.023 0.000 0.805 129 L CB 1.492 43.578 42.059 0.045 0.000 1.311 129 L HN 0.010 nan 8.230 nan 0.000 0.456 130 K N 0.755 121.127 120.400 -0.046 0.000 2.259 130 K HA 0.592 4.913 4.320 0.002 0.000 0.249 130 K C -1.416 175.242 176.600 0.096 0.000 0.942 130 K CA -0.716 55.555 56.287 -0.027 0.000 0.816 130 K CB 2.275 34.471 32.500 -0.506 0.000 1.155 130 K HN 0.191 nan 8.250 nan 0.000 0.428 131 L N 1.322 122.641 121.223 0.160 0.000 2.282 131 L HA 0.548 4.889 4.340 0.002 0.000 0.288 131 L C -0.331 176.647 176.870 0.179 0.000 1.033 131 L CA 0.178 55.088 54.840 0.117 0.000 0.807 131 L CB 1.359 43.395 42.059 -0.039 0.000 1.209 131 L HN 0.694 nan 8.230 nan 0.000 0.423 132 G N 5.186 114.097 108.800 0.185 0.000 2.389 132 G HA2 0.622 4.583 3.960 0.002 0.000 0.328 132 G HA3 0.622 4.583 3.960 0.002 0.000 0.328 132 G C -1.165 173.693 174.900 -0.070 0.000 1.133 132 G CA -0.401 44.777 45.100 0.130 0.000 0.891 132 G HN 0.731 nan 8.290 nan 0.000 0.485 133 I N -0.197 120.271 120.570 -0.170 0.000 3.322 133 I HA 0.722 4.893 4.170 0.002 0.000 0.313 133 I C -1.699 174.351 176.117 -0.112 0.000 1.129 133 I CA -1.558 59.534 61.300 -0.347 0.000 0.963 133 I CB 2.683 40.258 38.000 -0.710 0.000 1.273 133 I HN 0.525 nan 8.210 nan 0.000 0.473 134 Y N 2.948 123.191 120.300 -0.096 0.000 2.442 134 Y HA 0.802 5.353 4.550 0.002 0.000 0.344 134 Y C -0.849 175.318 175.900 0.445 0.000 0.976 134 Y CA -0.332 57.886 58.100 0.196 0.000 1.040 134 Y CB 1.676 40.288 38.460 0.252 0.000 1.228 134 Y HN 0.660 nan 8.280 nan 0.000 0.451 135 A N 4.015 126.842 122.820 0.012 0.000 2.567 135 A HA 0.579 4.900 4.320 0.002 0.000 0.289 135 A C -2.067 175.391 177.584 -0.210 0.000 1.177 135 A CA -0.713 51.468 52.037 0.240 0.000 0.694 135 A CB 1.890 21.321 19.000 0.718 0.000 1.292 135 A HN 0.678 nan 8.150 nan 0.000 0.425 136 D N -0.322 119.986 120.400 -0.155 0.000 2.780 136 D HA 0.306 4.947 4.640 0.002 0.000 0.242 136 D C 0.371 176.258 176.300 -0.688 0.000 1.135 136 D CA -0.320 53.370 54.000 -0.518 0.000 0.859 136 D CB 2.468 43.149 40.800 -0.198 0.000 1.530 136 D HN 0.264 nan 8.370 nan 0.000 0.493 137 V N 3.292 122.496 119.914 -1.183 0.000 2.759 137 V HA 0.064 4.185 4.120 0.002 0.000 0.256 137 V C 1.188 177.174 176.094 -0.179 0.000 1.080 137 V CA 2.073 63.880 62.300 -0.821 0.000 1.101 137 V CB -0.225 30.904 31.823 -1.157 0.000 0.698 137 V HN 0.571 nan 8.190 nan 0.000 0.477 138 G N -1.123 107.549 108.800 -0.214 0.000 2.543 138 G HA2 0.109 4.070 3.960 0.002 0.000 0.267 138 G HA3 0.109 4.070 3.960 0.002 0.000 0.267 138 G C 0.606 175.501 174.900 -0.008 0.000 1.406 138 G CA 0.070 45.108 45.100 -0.103 0.000 1.048 138 G HN 0.256 nan 8.290 nan 0.000 0.548 139 N N -0.327 118.353 118.700 -0.034 0.000 2.331 139 N HA 0.026 4.767 4.740 0.002 0.000 0.180 139 N C 0.396 175.877 175.510 -0.049 0.000 1.019 139 N CA 0.938 53.980 53.050 -0.013 0.000 0.881 139 N CB 0.118 38.561 38.487 -0.073 0.000 0.972 139 N HN 0.364 nan 8.380 nan 0.000 0.435 140 K N -0.474 119.887 120.400 -0.065 0.000 2.512 140 K HA 0.236 4.557 4.320 0.002 0.000 0.263 140 K C -0.335 176.314 176.600 0.081 0.000 0.966 140 K CA -0.651 55.576 56.287 -0.101 0.000 0.851 140 K CB 2.030 34.263 32.500 -0.445 0.000 1.395 140 K HN -0.069 nan 8.250 nan 0.000 0.440 141 T N -2.472 112.159 114.554 0.128 0.000 2.813 141 T HA 0.045 4.396 4.350 0.002 0.000 0.297 141 T C 1.403 176.288 174.700 0.308 0.000 1.036 141 T CA -0.537 61.712 62.100 0.247 0.000 1.044 141 T CB 0.489 69.586 68.868 0.382 0.000 0.993 141 T HN 0.686 nan 8.240 nan 0.000 0.535 142 c N 1.121 119.887 118.600 0.278 0.000 2.411 142 c HA 0.084 4.655 4.570 0.002 0.000 0.279 142 c C 3.116 177.363 174.090 0.261 0.000 1.288 142 c CA 0.756 57.228 56.329 0.239 0.000 1.764 142 c CB -2.021 40.542 42.510 0.088 0.000 1.974 142 c HN 1.005 nan 8.230 nan 0.000 0.498 143 A N -0.709 122.248 122.820 0.230 0.000 2.208 143 A HA 0.440 4.761 4.320 0.002 0.000 0.209 143 A C 1.784 179.385 177.584 0.028 0.000 1.161 143 A CA 1.272 53.443 52.037 0.223 0.000 0.782 143 A CB -0.541 18.688 19.000 0.380 0.000 0.816 143 A HN 1.229 nan 8.150 nan 0.000 0.477 144 G N -2.270 106.526 108.800 -0.005 0.000 2.163 144 G HA2 -0.188 3.773 3.960 0.002 0.000 0.213 144 G HA3 -0.188 3.773 3.960 0.002 0.000 0.213 144 G C -0.031 174.646 174.900 -0.372 0.000 0.991 144 G CA -0.064 44.883 45.100 -0.254 0.000 0.653 144 G HN 0.259 nan 8.290 nan 0.000 0.518 145 F N 1.003 120.922 119.950 -0.051 0.000 2.368 145 F HA 0.558 5.086 4.527 0.002 0.000 0.315 145 F C -1.563 174.175 175.800 -0.104 0.000 1.145 145 F CA -2.306 55.641 58.000 -0.089 0.000 1.095 145 F CB 0.374 39.307 39.000 -0.112 0.000 1.286 145 F HN -0.199 nan 8.300 nan 0.000 0.530 146 P HA 0.068 nan 4.420 nan 0.000 0.261 146 P C -0.182 177.115 177.300 -0.005 0.000 1.183 146 P CA 0.199 63.280 63.100 -0.032 0.000 0.761 146 P CB 0.163 31.803 31.700 -0.100 0.000 0.785 147 G N 1.448 110.241 108.800 -0.010 0.000 2.502 147 G HA2 0.275 4.236 3.960 0.002 0.000 0.305 147 G HA3 0.275 4.236 3.960 0.002 0.000 0.305 147 G C 0.615 175.538 174.900 0.040 0.000 1.190 147 G CA -0.436 44.679 45.100 0.025 0.000 0.933 147 G HN 0.341 nan 8.290 nan 0.000 0.503 148 S N -0.622 115.127 115.700 0.081 0.000 2.575 148 S HA 0.105 4.576 4.470 0.002 0.000 0.215 148 S C 0.460 174.887 174.600 -0.288 0.000 0.966 148 S CA -0.525 57.715 58.200 0.066 0.000 0.911 148 S CB -0.196 63.226 63.200 0.370 0.000 0.780 148 S HN 0.447 nan 8.310 nan 0.000 0.514 149 F N 2.910 122.654 119.950 -0.342 0.000 2.602 149 F HA 0.379 4.907 4.527 0.002 0.000 0.385 149 F C 1.369 176.886 175.800 -0.471 0.000 1.063 149 F CA 0.898 58.575 58.000 -0.537 0.000 1.233 149 F CB -0.103 38.773 39.000 -0.206 0.000 1.067 149 F HN 0.289 nan 8.300 nan 0.000 0.564 150 G N 4.540 112.453 108.800 -1.479 0.000 2.179 150 G HA2 -0.365 3.596 3.960 0.002 0.000 0.260 150 G HA3 -0.365 3.596 3.960 0.002 0.000 0.260 150 G C 0.071 174.328 174.900 -1.072 0.000 0.977 150 G CA 0.530 44.915 45.100 -1.192 0.000 0.641 150 G HN 0.765 nan 8.290 nan 0.000 0.533 151 Y N -1.210 118.672 120.300 -0.697 0.000 2.779 151 Y HA 0.404 4.955 4.550 0.002 0.000 0.251 151 Y C 1.844 177.528 175.900 -0.361 0.000 1.145 151 Y CA -0.722 57.122 58.100 -0.426 0.000 1.201 151 Y CB 0.036 38.318 38.460 -0.297 0.000 1.281 151 Y HN 0.174 nan 8.280 nan 0.000 0.563 152 Y N 0.521 120.697 120.300 -0.206 0.000 2.128 152 Y HA -0.271 4.280 4.550 0.002 0.000 0.284 152 Y C 1.891 177.694 175.900 -0.161 0.000 1.154 152 Y CA 1.413 59.384 58.100 -0.215 0.000 1.149 152 Y CB -0.445 37.745 38.460 -0.451 0.000 0.976 152 Y HN 0.175 nan 8.280 nan 0.000 0.505 153 D N -0.082 120.329 120.400 0.017 0.000 2.097 153 D HA -0.143 4.499 4.640 0.002 0.000 0.197 153 D C 2.350 178.604 176.300 -0.077 0.000 0.984 153 D CA 1.343 55.347 54.000 0.007 0.000 0.826 153 D CB -0.468 40.352 40.800 0.032 0.000 0.973 153 D HN 0.315 nan 8.370 nan 0.000 0.460 154 I N 1.454 121.971 120.570 -0.089 0.000 2.163 154 I HA -0.270 3.901 4.170 0.002 0.000 0.243 154 I C 1.914 177.873 176.117 -0.263 0.000 1.085 154 I CA 1.226 62.449 61.300 -0.128 0.000 1.347 154 I CB -0.151 37.826 38.000 -0.040 0.000 1.044 154 I HN -0.135 nan 8.210 nan 0.000 0.408 155 D N 0.920 121.144 120.400 -0.294 0.000 2.117 155 D HA -0.130 4.511 4.640 0.002 0.000 0.198 155 D C 2.254 178.042 176.300 -0.853 0.000 0.982 155 D CA 1.525 55.148 54.000 -0.628 0.000 0.828 155 D CB -0.296 40.255 40.800 -0.416 0.000 0.967 155 D HN 0.354 nan 8.370 nan 0.000 0.464 156 A N 0.834 123.429 122.820 -0.375 0.000 1.883 156 A HA -0.216 4.105 4.320 0.002 0.000 0.217 156 A C 2.135 179.606 177.584 -0.187 0.000 1.186 156 A CA 1.350 53.275 52.037 -0.187 0.000 0.624 156 A CB -0.481 18.464 19.000 -0.091 0.000 0.822 156 A HN 0.065 nan 8.150 nan 0.000 0.444 157 Q N -0.503 119.172 119.800 -0.209 0.000 2.124 157 Q HA -0.118 4.223 4.340 0.002 0.000 0.202 157 Q C 2.266 178.096 176.000 -0.282 0.000 0.977 157 Q CA 2.020 57.714 55.803 -0.182 0.000 0.850 157 Q CB -0.901 27.750 28.738 -0.146 0.000 0.901 157 Q HN 0.707 nan 8.270 nan 0.000 0.429 158 T N 1.017 115.284 114.554 -0.477 0.000 2.652 158 T HA -0.131 4.220 4.350 0.002 0.000 0.267 158 T C 1.581 175.804 174.700 -0.794 0.000 1.039 158 T CA 1.352 62.988 62.100 -0.772 0.000 1.153 158 T CB -0.338 67.954 68.868 -0.961 0.000 0.863 158 T HN 0.134 nan 8.240 nan 0.000 0.428 159 F N 1.861 121.556 119.950 -0.426 0.000 2.102 159 F HA 0.066 4.594 4.527 0.002 0.000 0.298 159 F C 2.758 178.541 175.800 -0.029 0.000 1.105 159 F CA 0.240 58.147 58.000 -0.156 0.000 1.239 159 F CB -1.545 37.434 39.000 -0.034 0.000 0.991 159 F HN 0.156 nan 8.300 nan 0.000 0.474 160 A N 0.036 122.929 122.820 0.122 0.000 1.902 160 A HA -0.172 4.149 4.320 0.002 0.000 0.217 160 A C 1.929 179.571 177.584 0.096 0.000 1.181 160 A CA 1.984 54.083 52.037 0.103 0.000 0.623 160 A CB -0.824 18.204 19.000 0.048 0.000 0.818 160 A HN 0.301 nan 8.150 nan 0.000 0.443 161 D N -1.431 118.980 120.400 0.018 0.000 2.269 161 D HA -0.114 4.527 4.640 0.002 0.000 0.208 161 D C 1.439 177.860 176.300 0.201 0.000 0.963 161 D CA 0.554 54.585 54.000 0.051 0.000 0.864 161 D CB -0.268 40.511 40.800 -0.035 0.000 0.936 161 D HN 0.673 nan 8.370 nan 0.000 0.505 162 W N 0.568 121.923 121.300 0.093 0.000 2.519 162 W HA 0.185 4.846 4.660 0.002 0.000 0.266 162 W C 1.575 178.149 176.519 0.092 0.000 1.253 162 W CA 1.229 58.623 57.345 0.081 0.000 1.274 162 W CB -0.443 29.063 29.460 0.076 0.000 1.114 162 W HN 0.143 nan 8.180 nan 0.000 0.596 163 G N -0.331 108.676 108.800 0.345 0.000 2.134 163 G HA2 -0.240 3.722 3.960 0.002 0.000 0.209 163 G HA3 -0.240 3.722 3.960 0.002 0.000 0.209 163 G C 0.000 175.099 174.900 0.331 0.000 0.993 163 G CA -0.099 45.202 45.100 0.335 0.000 0.669 163 G HN -0.018 nan 8.290 nan 0.000 0.519 164 V N 0.977 121.056 119.914 0.276 0.000 2.788 164 V HA 0.178 4.299 4.120 0.002 0.000 0.307 164 V C 1.088 177.310 176.094 0.213 0.000 1.069 164 V CA 1.250 63.668 62.300 0.197 0.000 1.173 164 V CB 1.152 33.059 31.823 0.140 0.000 0.925 164 V HN 0.388 nan 8.190 nan 0.000 0.492 165 D N 2.969 123.510 120.400 0.235 0.000 2.479 165 D HA 0.260 4.901 4.640 0.002 0.000 0.216 165 D C 0.018 176.532 176.300 0.356 0.000 1.110 165 D CA 0.292 54.471 54.000 0.298 0.000 0.841 165 D CB 1.467 42.462 40.800 0.324 0.000 1.040 165 D HN 0.372 nan 8.370 nan 0.000 0.505 166 L N 0.900 122.283 121.223 0.267 0.000 2.505 166 L HA 0.431 4.772 4.340 0.002 0.000 0.259 166 L C -2.249 174.669 176.870 0.079 0.000 0.952 166 L CA -0.897 54.064 54.840 0.202 0.000 0.840 166 L CB 2.653 44.856 42.059 0.240 0.000 1.358 166 L HN -0.237 nan 8.230 nan 0.000 0.409 167 L N 4.264 125.537 121.223 0.085 0.000 2.376 167 L HA 0.527 4.868 4.340 0.002 0.000 0.275 167 L C -0.925 176.005 176.870 0.101 0.000 0.987 167 L CA -0.180 54.686 54.840 0.043 0.000 0.828 167 L CB 1.551 43.650 42.059 0.066 0.000 1.249 167 L HN 0.629 nan 8.230 nan 0.000 0.409 168 K N 4.591 125.030 120.400 0.065 0.000 2.248 168 K HA 0.331 4.652 4.320 0.002 0.000 0.281 168 K C -1.675 174.970 176.600 0.076 0.000 1.054 168 K CA -0.423 55.904 56.287 0.068 0.000 0.903 168 K CB 0.595 33.138 32.500 0.070 0.000 1.077 168 K HN 0.536 nan 8.250 nan 0.000 0.474 169 F N 3.957 123.861 119.950 -0.077 0.000 2.366 169 F HA 0.426 4.954 4.527 0.002 0.000 0.366 169 F C -0.269 175.515 175.800 -0.027 0.000 1.096 169 F CA -1.018 56.942 58.000 -0.066 0.000 1.060 169 F CB 0.854 39.935 39.000 0.136 0.000 1.282 169 F HN 0.644 nan 8.300 nan 0.000 0.450 170 A N 2.735 125.319 122.820 -0.394 0.000 2.271 170 A HA 0.593 4.914 4.320 0.002 0.000 0.288 170 A C 1.055 178.396 177.584 -0.404 0.000 1.094 170 A CA 0.041 51.921 52.037 -0.262 0.000 0.828 170 A CB 0.347 19.211 19.000 -0.226 0.000 1.091 170 A HN 0.967 nan 8.150 nan 0.000 0.493 171 G N -0.825 107.677 108.800 -0.495 0.000 3.393 171 G HA2 0.329 4.290 3.960 0.002 0.000 0.255 171 G HA3 0.329 4.290 3.960 0.002 0.000 0.255 171 G C 0.285 174.455 174.900 -1.216 0.000 1.097 171 G CA 0.044 44.579 45.100 -0.941 0.000 0.780 171 G HN 0.710 nan 8.290 nan 0.000 0.540 172 c N 0.047 118.200 118.600 -0.744 0.000 2.689 172 c HA 0.308 4.879 4.570 0.002 0.000 0.409 172 c C 0.611 174.561 174.090 -0.233 0.000 1.293 172 c CA 0.060 56.117 56.329 -0.454 0.000 2.136 172 c CB -0.841 41.547 42.510 -0.204 0.000 2.719 172 c HN 0.674 nan 8.230 nan 0.000 0.644 173 Y N -0.851 119.357 120.300 -0.154 0.000 3.389 173 Y HA -0.222 4.329 4.550 0.002 0.000 0.213 173 Y C 0.591 176.378 175.900 -0.188 0.000 1.272 173 Y CA 0.494 58.514 58.100 -0.133 0.000 1.444 173 Y CB -1.779 36.616 38.460 -0.109 0.000 1.445 173 Y HN 0.789 nan 8.280 nan 0.000 0.583 174 C N 2.206 121.433 119.300 -0.122 0.000 2.281 174 C HA 0.391 4.852 4.460 0.002 0.000 0.323 174 C C 1.533 176.442 174.990 -0.135 0.000 1.270 174 C CA -0.310 58.606 59.018 -0.170 0.000 1.559 174 C CB -0.109 27.514 27.740 -0.196 0.000 2.239 174 C HN 0.602 nan 8.230 nan 0.000 0.488 175 D N 3.431 123.730 120.400 -0.167 0.000 2.269 175 D HA -0.007 4.634 4.640 0.002 0.000 0.208 175 D C 0.676 176.908 176.300 -0.114 0.000 0.963 175 D CA 1.047 54.973 54.000 -0.123 0.000 0.864 175 D CB 0.039 40.755 40.800 -0.140 0.000 0.936 175 D HN 0.614 nan 8.370 nan 0.000 0.505 176 S N -1.346 114.272 115.700 -0.135 0.000 2.588 176 S HA 0.459 4.930 4.470 0.002 0.000 0.275 176 S C 0.749 175.267 174.600 -0.137 0.000 1.130 176 S CA -0.957 57.159 58.200 -0.140 0.000 0.855 176 S CB 1.181 64.306 63.200 -0.124 0.000 1.116 176 S HN 0.008 nan 8.310 nan 0.000 0.472 177 L N 0.475 121.590 121.223 -0.180 0.000 2.217 177 L HA 0.043 4.384 4.340 0.002 0.000 0.211 177 L C 2.323 179.140 176.870 -0.087 0.000 1.107 177 L CA 1.087 55.844 54.840 -0.139 0.000 0.783 177 L CB -0.720 41.202 42.059 -0.228 0.000 0.919 177 L HN 0.650 nan 8.230 nan 0.000 0.442 178 E N 0.750 120.896 120.200 -0.090 0.000 2.047 178 E HA -0.163 4.188 4.350 0.002 0.000 0.191 178 E C 1.915 178.483 176.600 -0.052 0.000 0.987 178 E CA 1.296 57.663 56.400 -0.056 0.000 0.799 178 E CB -0.283 29.392 29.700 -0.042 0.000 0.752 178 E HN 0.476 nan 8.360 nan 0.000 0.449 179 N N -0.147 118.522 118.700 -0.053 0.000 2.223 179 N HA -0.135 4.606 4.740 0.002 0.000 0.185 179 N C 1.643 177.112 175.510 -0.068 0.000 1.016 179 N CA 0.365 53.403 53.050 -0.019 0.000 0.863 179 N CB -0.024 38.421 38.487 -0.070 0.000 0.983 179 N HN 0.019 nan 8.380 nan 0.000 0.429 180 L N 1.351 122.508 121.223 -0.111 0.000 1.961 180 L HA -0.110 4.231 4.340 0.002 0.000 0.210 180 L C 2.260 178.957 176.870 -0.289 0.000 1.072 180 L CA 1.636 56.392 54.840 -0.140 0.000 0.749 180 L CB -0.747 41.282 42.059 -0.050 0.000 0.889 180 L HN 0.069 nan 8.230 nan 0.000 0.432 181 A N -0.764 121.869 122.820 -0.312 0.000 1.865 181 A HA -0.252 4.069 4.320 0.002 0.000 0.217 181 A C 2.013 179.284 177.584 -0.521 0.000 1.191 181 A CA 2.072 53.785 52.037 -0.541 0.000 0.623 181 A CB -1.048 17.931 19.000 -0.034 0.000 0.826 181 A HN 0.574 nan 8.150 nan 0.000 0.444 182 D N -0.433 119.813 120.400 -0.257 0.000 2.144 182 D HA -0.070 4.571 4.640 0.002 0.000 0.199 182 D C 2.064 178.221 176.300 -0.239 0.000 0.984 182 D CA 1.438 55.325 54.000 -0.188 0.000 0.834 182 D CB -0.722 40.048 40.800 -0.050 0.000 0.955 182 D HN 0.443 nan 8.370 nan 0.000 0.465 183 G N -0.442 108.203 108.800 -0.259 0.000 2.421 183 G HA2 -0.279 3.683 3.960 0.002 0.000 0.216 183 G HA3 -0.279 3.683 3.960 0.002 0.000 0.216 183 G C 1.411 175.998 174.900 -0.522 0.000 1.171 183 G CA 0.452 45.281 45.100 -0.452 0.000 0.775 183 G HN 0.257 nan 8.290 nan 0.000 0.543 184 Y N 1.057 121.115 120.300 -0.404 0.000 2.224 184 Y HA -0.018 4.533 4.550 0.002 0.000 0.289 184 Y C 2.897 178.652 175.900 -0.241 0.000 1.146 184 Y CA 1.543 59.493 58.100 -0.250 0.000 1.182 184 Y CB -0.020 38.052 38.460 -0.646 0.000 0.983 184 Y HN 0.135 nan 8.280 nan 0.000 0.524 185 K N -1.116 119.049 120.400 -0.392 0.000 2.025 185 K HA -0.219 4.102 4.320 0.002 0.000 0.207 185 K C 1.920 178.409 176.600 -0.186 0.000 1.049 185 K CA 1.690 57.694 56.287 -0.472 0.000 0.933 185 K CB -0.416 31.677 32.500 -0.678 0.000 0.714 185 K HN 0.428 nan 8.250 nan 0.000 0.438 186 H N 0.186 119.053 119.070 -0.337 0.000 2.290 186 H HA -0.154 4.403 4.556 0.002 0.000 0.298 186 H C 2.204 177.331 175.328 -0.336 0.000 1.087 186 H CA 1.925 57.782 56.048 -0.317 0.000 1.291 186 H CB 0.109 29.615 29.762 -0.427 0.000 1.369 186 H HN 0.020 nan 8.280 nan 0.000 0.492 187 M N -0.202 119.221 119.600 -0.295 0.000 2.159 187 M HA -0.149 4.332 4.480 0.002 0.000 0.263 187 M C 2.517 178.527 176.300 -0.483 0.000 1.063 187 M CA 1.622 56.687 55.300 -0.392 0.000 1.110 187 M CB -0.536 31.651 32.600 -0.688 0.000 1.374 187 M HN 0.205 nan 8.290 nan 0.000 0.411 188 S N -0.162 115.276 115.700 -0.438 0.000 2.353 188 S HA -0.141 4.330 4.470 0.002 0.000 0.222 188 S C 1.874 176.364 174.600 -0.182 0.000 1.035 188 S CA 1.729 59.675 58.200 -0.423 0.000 1.025 188 S CB -0.454 62.846 63.200 0.166 0.000 0.902 188 S HN 0.595 nan 8.310 nan 0.000 0.440 189 L N 0.964 122.150 121.223 -0.061 0.000 2.093 189 L HA -0.023 4.318 4.340 0.002 0.000 0.208 189 L C 2.881 179.703 176.870 -0.080 0.000 1.085 189 L CA 1.111 55.921 54.840 -0.050 0.000 0.755 189 L CB -0.626 41.402 42.059 -0.051 0.000 0.904 189 L HN 0.395 nan 8.230 nan 0.000 0.435 190 A N 0.198 122.970 122.820 -0.080 0.000 1.902 190 A HA -0.144 4.177 4.320 0.002 0.000 0.217 190 A C 2.262 179.801 177.584 -0.076 0.000 1.181 190 A CA 1.366 53.377 52.037 -0.042 0.000 0.623 190 A CB -0.643 18.382 19.000 0.041 0.000 0.818 190 A HN 0.343 nan 8.150 nan 0.000 0.443 191 L N -0.212 120.928 121.223 -0.137 0.000 2.046 191 L HA -0.207 4.134 4.340 0.002 0.000 0.208 191 L C 2.636 179.467 176.870 -0.064 0.000 1.077 191 L CA 1.514 56.288 54.840 -0.110 0.000 0.747 191 L CB -0.682 41.261 42.059 -0.193 0.000 0.896 191 L HN 0.560 nan 8.230 nan 0.000 0.432 192 N N 0.767 119.424 118.700 -0.072 0.000 2.061 192 N HA -0.231 4.510 4.740 0.002 0.000 0.193 192 N C 1.985 177.479 175.510 -0.026 0.000 1.030 192 N CA 1.504 54.532 53.050 -0.036 0.000 0.856 192 N CB 0.025 38.491 38.487 -0.034 0.000 1.023 192 N HN 0.299 nan 8.380 nan 0.000 0.424 193 R N -0.099 120.380 120.500 -0.034 0.000 2.152 193 R HA -0.079 4.262 4.340 0.002 0.000 0.232 193 R C 2.169 178.457 176.300 -0.021 0.000 1.117 193 R CA 1.630 57.714 56.100 -0.028 0.000 0.981 193 R CB -0.415 29.864 30.300 -0.034 0.000 0.870 193 R HN 0.495 nan 8.270 nan 0.000 0.451 194 T N -3.191 111.351 114.554 -0.019 0.000 2.962 194 T HA -0.012 4.339 4.350 0.002 0.000 0.270 194 T C 1.610 176.311 174.700 0.002 0.000 1.088 194 T CA 1.164 63.258 62.100 -0.011 0.000 1.127 194 T CB 0.041 68.906 68.868 -0.005 0.000 0.883 194 T HN 0.428 nan 8.240 nan 0.000 0.493 195 G N 1.346 110.148 108.800 0.004 0.000 2.199 195 G HA2 -0.302 3.659 3.960 0.002 0.000 0.254 195 G HA3 -0.302 3.659 3.960 0.002 0.000 0.254 195 G C 0.186 175.100 174.900 0.024 0.000 0.982 195 G CA 0.203 45.310 45.100 0.011 0.000 0.632 195 G HN 0.874 nan 8.290 nan 0.000 0.529 196 R N 1.071 121.590 120.500 0.032 0.000 2.357 196 R HA 0.535 4.877 4.340 0.002 0.000 0.296 196 R C 0.031 176.368 176.300 0.061 0.000 1.052 196 R CA -0.072 56.058 56.100 0.050 0.000 0.988 196 R CB 0.436 30.776 30.300 0.067 0.000 1.025 196 R HN 0.118 nan 8.270 nan 0.000 0.469 197 S N 5.245 120.988 115.700 0.072 0.000 2.466 197 S HA 0.199 4.670 4.470 0.002 0.000 0.286 197 S C -0.124 174.554 174.600 0.129 0.000 1.221 197 S CA 0.020 58.276 58.200 0.094 0.000 1.091 197 S CB -0.115 63.144 63.200 0.098 0.000 0.956 197 S HN 0.422 nan 8.310 nan 0.000 0.501 198 I N 3.474 124.121 120.570 0.128 0.000 2.468 198 I HA 0.235 4.406 4.170 0.002 0.000 0.285 198 I C -0.332 175.885 176.117 0.167 0.000 1.039 198 I CA -0.908 60.485 61.300 0.156 0.000 1.074 198 I CB 1.851 39.923 38.000 0.120 0.000 1.228 198 I HN 0.209 nan 8.210 nan 0.000 0.436 199 V N 6.260 126.290 119.914 0.192 0.000 2.540 199 V HA -0.093 4.028 4.120 0.002 0.000 0.297 199 V C -0.523 175.670 176.094 0.164 0.000 1.024 199 V CA 0.324 62.711 62.300 0.146 0.000 1.105 199 V CB 0.065 31.919 31.823 0.052 0.000 0.938 199 V HN 0.433 nan 8.190 nan 0.000 0.482 200 Y N 4.697 124.985 120.300 -0.019 0.000 2.369 200 Y HA 0.499 5.050 4.550 0.002 0.000 0.337 200 Y C 0.288 176.146 175.900 -0.069 0.000 0.961 200 Y CA -0.694 57.406 58.100 -0.000 0.000 1.186 200 Y CB 1.525 40.029 38.460 0.073 0.000 1.139 200 Y HN 0.594 nan 8.280 nan 0.000 0.494 201 S N 5.991 121.551 115.700 -0.234 0.000 2.433 201 S HA 0.699 5.170 4.470 0.002 0.000 0.310 201 S C -1.078 173.429 174.600 -0.154 0.000 1.097 201 S CA -0.367 57.683 58.200 -0.250 0.000 1.103 201 S CB -0.270 62.881 63.200 -0.082 0.000 0.992 201 S HN 0.706 nan 8.310 nan 0.000 0.469 202 c N 3.765 122.329 118.600 -0.060 0.000 2.493 202 c HA 0.554 5.125 4.570 0.002 0.000 0.326 202 c C 0.955 175.116 174.090 0.117 0.000 1.200 202 c CA -0.751 55.584 56.329 0.009 0.000 1.739 202 c CB 1.357 43.796 42.510 -0.119 0.000 2.300 202 c HN 0.941 nan 8.230 nan 0.000 0.500 203 E N 0.465 120.742 120.200 0.128 0.000 2.496 203 E HA -0.030 4.321 4.350 0.002 0.000 0.200 203 E C 0.907 177.618 176.600 0.186 0.000 1.016 203 E CA -0.219 56.322 56.400 0.235 0.000 0.962 203 E CB 0.260 30.182 29.700 0.370 0.000 1.071 203 E HN 0.856 nan 8.360 nan 0.000 0.457 204 W N 3.493 124.469 121.300 -0.540 0.000 2.311 204 W HA -0.145 4.516 4.660 0.002 0.000 0.326 204 W C -1.139 175.274 176.519 -0.176 0.000 1.239 204 W CA 1.504 58.479 57.345 -0.616 0.000 1.258 204 W CB -1.620 27.316 29.460 -0.874 0.000 1.165 204 W HN 0.133 nan 8.180 nan 0.000 0.466 205 P HA -0.185 nan 4.420 nan 0.000 0.217 205 P C 2.057 179.518 177.300 0.268 0.000 1.150 205 P CA 1.675 64.745 63.100 -0.049 0.000 0.832 205 P CB -0.469 31.180 31.700 -0.085 0.000 0.787 206 L N -0.713 120.698 121.223 0.313 0.000 2.012 206 L HA -0.151 4.190 4.340 0.002 0.000 0.210 206 L C 2.290 179.206 176.870 0.078 0.000 1.073 206 L CA 1.947 56.911 54.840 0.207 0.000 0.748 206 L CB -1.659 40.431 42.059 0.052 0.000 0.891 206 L HN -0.142 nan 8.230 nan 0.000 0.431 207 Y N -1.937 118.474 120.300 0.185 0.000 2.544 207 Y HA -0.048 4.503 4.550 0.002 0.000 0.286 207 Y C 2.252 178.256 175.900 0.172 0.000 1.141 207 Y CA 0.926 59.119 58.100 0.155 0.000 1.299 207 Y CB -0.111 38.422 38.460 0.122 0.000 1.030 207 Y HN 0.303 nan 8.280 nan 0.000 0.543 208 M N -1.631 118.139 119.600 0.283 0.000 2.287 208 M HA -0.039 4.442 4.480 0.002 0.000 0.266 208 M C 1.484 177.884 176.300 0.167 0.000 1.079 208 M CA 1.486 56.893 55.300 0.177 0.000 1.146 208 M CB -0.342 32.289 32.600 0.051 0.000 1.374 208 M HN 0.312 nan 8.290 nan 0.000 0.435 209 W N 1.100 122.488 121.300 0.146 0.000 2.304 209 W HA -0.195 4.466 4.660 0.002 0.000 0.315 209 W C -0.732 175.885 176.519 0.162 0.000 1.233 209 W CA 1.362 58.808 57.345 0.168 0.000 1.261 209 W CB -1.772 27.797 29.460 0.181 0.000 1.150 209 W HN 0.206 nan 8.180 nan 0.000 0.494 210 P HA -0.144 nan 4.420 nan 0.000 0.236 210 P C 0.757 178.222 177.300 0.274 0.000 1.172 210 P CA 1.473 64.741 63.100 0.280 0.000 0.759 210 P CB -0.283 31.533 31.700 0.193 0.000 0.843 211 F N -0.716 119.321 119.950 0.145 0.000 2.531 211 F HA 0.222 4.750 4.527 0.002 0.000 0.273 211 F C 0.580 176.420 175.800 0.066 0.000 0.960 211 F CA 0.125 58.181 58.000 0.092 0.000 1.207 211 F CB 0.734 39.776 39.000 0.069 0.000 1.012 211 F HN -0.223 nan 8.300 nan 0.000 0.738 212 Q N 0.577 120.534 119.800 0.261 0.000 2.482 212 Q HA 0.295 4.637 4.340 0.002 0.000 0.286 212 Q C -1.567 174.337 176.000 -0.160 0.000 1.007 212 Q CA -1.227 54.628 55.803 0.087 0.000 0.801 212 Q CB 1.632 30.464 28.738 0.157 0.000 1.455 212 Q HN 0.074 nan 8.270 nan 0.000 0.398 213 K N 0.794 121.039 120.400 -0.259 0.000 2.447 213 K HA 0.258 4.579 4.320 0.002 0.000 0.281 213 K C -2.371 173.942 176.600 -0.479 0.000 1.031 213 K CA -1.108 54.850 56.287 -0.549 0.000 1.019 213 K CB -0.585 31.734 32.500 -0.302 0.000 0.918 213 K HN 0.304 nan 8.250 nan 0.000 0.476 214 P HA -0.010 nan 4.420 nan 0.000 0.272 214 P C -0.728 176.224 177.300 -0.580 0.000 1.223 214 P CA -0.461 62.229 63.100 -0.684 0.000 0.784 214 P CB 0.442 31.519 31.700 -1.038 0.000 0.923 215 N N 1.412 119.776 118.700 -0.559 0.000 2.521 215 N HA 0.063 4.804 4.740 0.002 0.000 0.236 215 N C 0.185 175.347 175.510 -0.580 0.000 1.067 215 N CA 0.007 52.807 53.050 -0.418 0.000 0.939 215 N CB -0.267 38.054 38.487 -0.277 0.000 1.201 215 N HN 0.291 nan 8.380 nan 0.000 0.511 216 Y N 1.495 121.553 120.300 -0.405 0.000 2.352 216 Y HA -0.105 4.446 4.550 0.002 0.000 0.292 216 Y C 2.229 177.853 175.900 -0.460 0.000 1.136 216 Y CA 1.082 58.879 58.100 -0.506 0.000 1.227 216 Y CB 0.035 38.289 38.460 -0.344 0.000 0.991 216 Y HN 0.434 nan 8.280 nan 0.000 0.545 217 T N -0.516 113.936 114.554 -0.170 0.000 2.746 217 T HA -0.233 4.118 4.350 0.002 0.000 0.267 217 T C 1.757 176.346 174.700 -0.184 0.000 1.039 217 T CA 1.686 63.699 62.100 -0.146 0.000 1.142 217 T CB -0.183 68.631 68.868 -0.090 0.000 0.866 217 T HN 0.420 nan 8.240 nan 0.000 0.444 218 E N 0.395 120.459 120.200 -0.227 0.000 2.047 218 E HA -0.068 4.283 4.350 0.002 0.000 0.191 218 E C 2.159 178.613 176.600 -0.244 0.000 0.987 218 E CA 0.782 57.094 56.400 -0.146 0.000 0.799 218 E CB -0.188 29.425 29.700 -0.145 0.000 0.752 218 E HN 0.463 nan 8.360 nan 0.000 0.449 219 I N 0.683 120.817 120.570 -0.727 0.000 2.208 219 I HA -0.295 3.876 4.170 0.002 0.000 0.245 219 I C 2.788 178.617 176.117 -0.480 0.000 1.097 219 I CA 1.175 61.948 61.300 -0.878 0.000 1.363 219 I CB -0.288 36.915 38.000 -1.328 0.000 1.051 219 I HN 0.089 nan 8.210 nan 0.000 0.413 220 R N 0.840 121.001 120.500 -0.565 0.000 2.096 220 R HA -0.217 4.124 4.340 0.002 0.000 0.235 220 R C 2.261 178.542 176.300 -0.032 0.000 1.127 220 R CA 1.550 57.490 56.100 -0.266 0.000 0.968 220 R CB -0.138 30.059 30.300 -0.173 0.000 0.861 220 R HN 0.450 nan 8.270 nan 0.000 0.440 221 Q N -1.193 118.558 119.800 -0.082 0.000 2.170 221 Q HA -0.194 4.147 4.340 0.002 0.000 0.203 221 Q C 1.031 176.913 176.000 -0.197 0.000 0.976 221 Q CA 1.641 57.344 55.803 -0.167 0.000 0.858 221 Q CB 0.097 28.662 28.738 -0.289 0.000 0.907 221 Q HN 0.506 nan 8.270 nan 0.000 0.433 222 Y N -2.082 118.314 120.300 0.159 0.000 2.462 222 Y HA 0.162 4.713 4.550 0.002 0.000 0.253 222 Y C 0.551 176.711 175.900 0.435 0.000 1.095 222 Y CA -0.476 57.805 58.100 0.301 0.000 1.283 222 Y CB 1.017 39.747 38.460 0.449 0.000 1.138 222 Y HN -0.007 nan 8.280 nan 0.000 0.522 223 c N -0.063 118.829 118.600 0.486 0.000 2.563 223 c HA 0.238 4.809 4.570 0.002 0.000 0.314 223 c C 1.179 175.527 174.090 0.429 0.000 1.199 223 c CA -0.992 55.615 56.329 0.464 0.000 1.564 223 c CB 1.276 44.035 42.510 0.416 0.000 2.173 223 c HN 0.456 nan 8.230 nan 0.000 0.485 224 N N -0.143 118.709 118.700 0.253 0.000 2.250 224 N HA 0.013 4.754 4.740 0.002 0.000 0.181 224 N C -0.200 175.385 175.510 0.124 0.000 1.017 224 N CA 0.973 54.117 53.050 0.157 0.000 0.866 224 N CB 0.096 38.625 38.487 0.070 0.000 0.985 224 N HN 0.887 nan 8.380 nan 0.000 0.429 225 H N -2.856 116.306 119.070 0.154 0.000 3.017 225 H HA 0.519 5.076 4.556 0.002 0.000 0.346 225 H C -1.821 173.574 175.328 0.111 0.000 1.286 225 H CA -1.463 54.514 56.048 -0.119 0.000 1.120 225 H CB 0.362 30.100 29.762 -0.041 0.000 1.860 225 H HN 0.119 nan 8.280 nan 0.000 0.542 226 W N -0.001 121.473 121.300 0.289 0.000 3.097 226 W HA 0.631 5.292 4.660 0.002 0.000 0.335 226 W C -1.145 175.504 176.519 0.217 0.000 1.114 226 W CA -1.257 56.199 57.345 0.184 0.000 1.231 226 W CB 1.198 30.737 29.460 0.133 0.000 1.388 226 W HN 0.358 nan 8.180 nan 0.000 0.485 227 R N 2.607 123.315 120.500 0.348 0.000 2.347 227 R HA 0.148 4.489 4.340 0.002 0.000 0.304 227 R C 0.035 176.527 176.300 0.320 0.000 1.072 227 R CA 0.025 56.284 56.100 0.265 0.000 0.980 227 R CB 0.804 31.221 30.300 0.196 0.000 0.986 227 R HN 0.852 nan 8.270 nan 0.000 0.448 228 N N 0.720 119.592 118.700 0.286 0.000 2.432 228 N HA 0.024 4.765 4.740 0.002 0.000 0.174 228 N C -0.331 175.119 175.510 -0.101 0.000 1.037 228 N CA 0.380 53.600 53.050 0.283 0.000 0.892 228 N CB 0.299 39.010 38.487 0.374 0.000 1.049 228 N HN 0.291 nan 8.380 nan 0.000 0.442 229 F N 0.650 120.363 119.950 -0.396 0.000 2.675 229 F HA 0.655 5.183 4.527 0.002 0.000 0.324 229 F C -0.914 174.685 175.800 -0.334 0.000 1.106 229 F CA -1.637 55.971 58.000 -0.654 0.000 0.970 229 F CB 0.744 39.215 39.000 -0.882 0.000 1.385 229 F HN -0.171 nan 8.300 nan 0.000 0.489 230 A N 2.108 124.159 122.820 -1.282 0.000 2.547 230 A HA 0.181 4.502 4.320 0.002 0.000 0.233 230 A C -0.448 176.899 177.584 -0.395 0.000 1.067 230 A CA -0.129 51.416 52.037 -0.820 0.000 0.763 230 A CB -0.439 17.965 19.000 -0.992 0.000 1.007 230 A HN 0.646 nan 8.150 nan 0.000 0.506 231 D N 0.245 120.526 120.400 -0.198 0.000 2.548 231 D HA 0.076 4.717 4.640 0.002 0.000 0.231 231 D C 0.376 176.680 176.300 0.006 0.000 1.142 231 D CA 0.630 54.613 54.000 -0.030 0.000 0.866 231 D CB 0.240 41.067 40.800 0.045 0.000 1.190 231 D HN 0.481 nan 8.370 nan 0.000 0.469 232 I N 1.604 122.228 120.570 0.091 0.000 2.882 232 I HA 0.058 4.229 4.170 0.002 0.000 0.286 232 I C 0.363 176.531 176.117 0.085 0.000 1.139 232 I CA 0.007 61.372 61.300 0.109 0.000 1.379 232 I CB 0.589 38.685 38.000 0.161 0.000 1.410 232 I HN 0.448 nan 8.210 nan 0.000 0.594 233 D N 3.457 123.892 120.400 0.059 0.000 2.781 233 D HA 0.187 4.828 4.640 0.002 0.000 0.295 233 D C -1.010 175.309 176.300 0.033 0.000 1.143 233 D CA -0.514 53.511 54.000 0.042 0.000 1.076 233 D CB 0.283 41.103 40.800 0.034 0.000 1.444 233 D HN 0.259 nan 8.370 nan 0.000 0.567 234 D N -0.449 119.970 120.400 0.031 0.000 2.845 234 D HA 0.295 4.936 4.640 0.002 0.000 0.235 234 D C -0.896 175.443 176.300 0.065 0.000 1.158 234 D CA 0.049 54.076 54.000 0.044 0.000 0.990 234 D CB -0.821 40.023 40.800 0.073 0.000 1.094 234 D HN 0.464 nan 8.370 nan 0.000 0.486 235 S N 0.064 115.808 115.700 0.072 0.000 2.537 235 S HA 0.157 4.628 4.470 0.002 0.000 0.270 235 S C 0.653 175.351 174.600 0.164 0.000 1.142 235 S CA -1.055 57.211 58.200 0.111 0.000 0.870 235 S CB 0.590 63.838 63.200 0.080 0.000 1.112 235 S HN 0.368 nan 8.310 nan 0.000 0.466 236 W N 2.785 124.084 121.300 -0.001 0.000 2.388 236 W HA -0.130 4.531 4.660 0.001 0.000 0.294 236 W C 1.576 178.109 176.519 0.024 0.000 1.212 236 W CA 1.709 59.053 57.345 -0.002 0.000 1.271 236 W CB -0.168 29.288 29.460 -0.007 0.000 1.126 236 W HN 0.917 nan 8.180 nan 0.000 0.535 237 K N 1.603 121.962 120.400 -0.069 0.000 2.044 237 K HA -0.282 4.039 4.320 0.002 0.000 0.210 237 K C 2.352 178.861 176.600 -0.151 0.000 1.049 237 K CA 3.133 59.318 56.287 -0.171 0.000 0.927 237 K CB -0.853 31.626 32.500 -0.036 0.000 0.713 237 K HN 0.162 nan 8.250 nan 0.000 0.443 238 S N -0.123 115.548 115.700 -0.048 0.000 2.383 238 S HA -0.108 4.363 4.470 0.002 0.000 0.227 238 S C 2.128 176.748 174.600 0.035 0.000 1.026 238 S CA 1.225 59.433 58.200 0.014 0.000 0.981 238 S CB -0.619 62.607 63.200 0.044 0.000 0.818 238 S HN 0.364 nan 8.310 nan 0.000 0.472 239 I N 1.849 122.407 120.570 -0.021 0.000 2.127 239 I HA -0.205 3.966 4.170 0.002 0.000 0.241 239 I C 2.815 178.855 176.117 -0.127 0.000 1.075 239 I CA 1.568 62.876 61.300 0.013 0.000 1.334 239 I CB -0.325 37.697 38.000 0.038 0.000 1.040 239 I HN 0.302 nan 8.210 nan 0.000 0.405 240 K N 0.408 120.509 120.400 -0.498 0.000 2.032 240 K HA -0.164 4.157 4.320 0.002 0.000 0.209 240 K C 2.296 178.800 176.600 -0.160 0.000 1.048 240 K CA 1.890 57.888 56.287 -0.481 0.000 0.927 240 K CB -0.226 31.849 32.500 -0.708 0.000 0.712 240 K HN 0.230 nan 8.250 nan 0.000 0.441 241 S N 1.234 116.892 115.700 -0.070 0.000 2.368 241 S HA -0.099 4.372 4.470 0.002 0.000 0.225 241 S C 2.007 176.665 174.600 0.096 0.000 1.030 241 S CA 1.068 59.316 58.200 0.080 0.000 0.999 241 S CB -0.214 63.115 63.200 0.215 0.000 0.844 241 S HN 0.201 nan 8.310 nan 0.000 0.459 242 I N 1.368 122.044 120.570 0.178 0.000 2.202 242 I HA -0.175 3.996 4.170 0.002 0.000 0.242 242 I C 2.080 178.235 176.117 0.063 0.000 1.091 242 I CA 1.063 62.450 61.300 0.145 0.000 1.368 242 I CB -0.382 37.799 38.000 0.301 0.000 1.058 242 I HN 0.222 nan 8.210 nan 0.000 0.410 243 L N 0.181 121.456 121.223 0.086 0.000 2.017 243 L HA -0.241 4.100 4.340 0.002 0.000 0.208 243 L C 2.162 179.173 176.870 0.235 0.000 1.073 243 L CA 1.326 56.254 54.840 0.147 0.000 0.745 243 L CB -0.750 41.350 42.059 0.069 0.000 0.894 243 L HN 0.258 nan 8.230 nan 0.000 0.432 244 D N -0.999 119.466 120.400 0.109 0.000 2.144 244 D HA -0.217 4.424 4.640 0.002 0.000 0.200 244 D C 1.756 178.060 176.300 0.007 0.000 0.978 244 D CA 1.011 55.052 54.000 0.069 0.000 0.833 244 D CB -0.215 40.586 40.800 0.002 0.000 0.961 244 D HN 0.393 nan 8.370 nan 0.000 0.470 245 W N 1.537 122.653 121.300 -0.307 0.000 2.381 245 W HA -0.176 4.485 4.660 0.002 0.000 0.301 245 W C 2.220 178.597 176.519 -0.236 0.000 1.205 245 W CA 1.868 58.924 57.345 -0.481 0.000 1.285 245 W CB -0.297 28.382 29.460 -1.302 0.000 1.133 245 W HN -0.158 nan 8.180 nan 0.000 0.521 246 T N -0.235 114.412 114.554 0.155 0.000 2.708 246 T HA -0.256 4.095 4.350 0.002 0.000 0.266 246 T C 2.017 176.706 174.700 -0.018 0.000 1.037 246 T CA 2.378 64.570 62.100 0.153 0.000 1.146 246 T CB -0.942 68.088 68.868 0.270 0.000 0.865 246 T HN 0.314 nan 8.240 nan 0.000 0.435 247 S N 1.365 117.083 115.700 0.031 0.000 2.382 247 S HA -0.099 4.372 4.470 0.002 0.000 0.228 247 S C 1.865 176.360 174.600 -0.175 0.000 1.027 247 S CA 0.779 58.876 58.200 -0.172 0.000 0.991 247 S CB -0.968 62.113 63.200 -0.198 0.000 0.823 247 S HN 0.428 nan 8.310 nan 0.000 0.469 248 F N 3.223 122.997 119.950 -0.293 0.000 2.134 248 F HA 0.072 4.600 4.527 0.002 0.000 0.299 248 F C 1.795 177.356 175.800 -0.398 0.000 1.097 248 F CA 1.388 59.186 58.000 -0.336 0.000 1.264 248 F CB -0.256 38.513 39.000 -0.384 0.000 1.001 248 F HN 0.213 nan 8.300 nan 0.000 0.479 249 N N 0.660 119.090 118.700 -0.450 0.000 2.276 249 N HA -0.032 4.709 4.740 0.002 0.000 0.212 249 N C 1.536 176.856 175.510 -0.316 0.000 1.127 249 N CA 0.421 53.175 53.050 -0.493 0.000 0.834 249 N CB -0.001 37.965 38.487 -0.869 0.000 1.014 249 N HN 0.629 nan 8.380 nan 0.000 0.491 250 Q N 0.504 120.142 119.800 -0.270 0.000 2.170 250 Q HA -0.087 4.254 4.340 0.002 0.000 0.203 250 Q C 0.833 176.734 176.000 -0.165 0.000 0.976 250 Q CA 1.010 56.707 55.803 -0.176 0.000 0.858 250 Q CB -0.048 28.589 28.738 -0.168 0.000 0.907 250 Q HN 0.049 nan 8.270 nan 0.000 0.433 251 E N 1.423 121.502 120.200 -0.202 0.000 2.153 251 E HA -0.141 4.210 4.350 0.002 0.000 0.194 251 E C 1.973 178.490 176.600 -0.138 0.000 0.988 251 E CA 1.110 57.407 56.400 -0.172 0.000 0.811 251 E CB -0.051 29.538 29.700 -0.185 0.000 0.746 251 E HN 0.514 nan 8.360 nan 0.000 0.466 252 R N 0.147 120.563 120.500 -0.139 0.000 2.093 252 R HA 0.047 4.388 4.340 0.002 0.000 0.224 252 R C 2.487 178.655 176.300 -0.220 0.000 1.101 252 R CA 1.330 57.359 56.100 -0.119 0.000 0.979 252 R CB -0.141 30.140 30.300 -0.032 0.000 0.877 252 R HN 0.290 nan 8.270 nan 0.000 0.441 253 I N -4.207 116.233 120.570 -0.216 0.000 4.139 253 I HA 0.137 4.308 4.170 0.002 0.000 0.320 253 I C 1.587 177.668 176.117 -0.060 0.000 1.290 253 I CA 0.053 61.198 61.300 -0.258 0.000 1.253 253 I CB 0.210 38.097 38.000 -0.187 0.000 1.122 253 I HN -0.239 nan 8.210 nan 0.000 0.421 254 V N 2.301 122.199 119.914 -0.026 0.000 2.295 254 V HA -0.216 3.905 4.120 0.002 0.000 0.246 254 V C 1.983 178.110 176.094 0.055 0.000 1.049 254 V CA 2.405 64.733 62.300 0.048 0.000 1.024 254 V CB -0.716 31.143 31.823 0.061 0.000 0.648 254 V HN 0.427 nan 8.190 nan 0.000 0.447 255 D N -0.304 120.101 120.400 0.009 0.000 2.348 255 D HA -0.053 4.588 4.640 0.002 0.000 0.216 255 D C 1.959 178.272 176.300 0.021 0.000 0.970 255 D CA 0.666 54.674 54.000 0.013 0.000 0.889 255 D CB 0.089 40.879 40.800 -0.017 0.000 0.912 255 D HN 0.340 nan 8.370 nan 0.000 0.524 256 V N 0.932 120.865 119.914 0.031 0.000 2.667 256 V HA -0.023 4.099 4.120 0.002 0.000 0.252 256 V C 1.354 177.538 176.094 0.150 0.000 1.065 256 V CA 0.664 63.008 62.300 0.074 0.000 1.083 256 V CB -0.645 31.220 31.823 0.071 0.000 0.692 256 V HN 0.136 nan 8.190 nan 0.000 0.468 257 A N -0.099 122.813 122.820 0.154 0.000 2.407 257 A HA 0.625 4.946 4.320 0.002 0.000 0.248 257 A C 0.569 178.085 177.584 -0.112 0.000 1.082 257 A CA 0.754 52.833 52.037 0.070 0.000 0.785 257 A CB 0.043 19.142 19.000 0.164 0.000 1.020 257 A HN 0.747 nan 8.150 nan 0.000 0.489 258 G N 0.383 108.855 108.800 -0.548 0.000 2.313 258 G HA2 0.468 4.429 3.960 0.002 0.000 0.296 258 G HA3 0.468 4.429 3.960 0.002 0.000 0.296 258 G C -3.532 170.670 174.900 -1.164 0.000 1.356 258 G CA -0.810 43.929 45.100 -0.601 0.000 0.833 258 G HN 0.475 nan 8.290 nan 0.000 0.552 259 P HA 0.285 nan 4.420 nan 0.000 0.258 259 P C 1.073 178.208 177.300 -0.275 0.000 1.172 259 P CA 2.344 65.316 63.100 -0.213 0.000 0.762 259 P CB 0.691 32.407 31.700 0.026 0.000 0.764 260 G N 2.439 111.108 108.800 -0.219 0.000 2.232 260 G HA2 -0.071 3.890 3.960 0.002 0.000 0.226 260 G HA3 -0.071 3.890 3.960 0.002 0.000 0.226 260 G C 0.309 175.100 174.900 -0.181 0.000 0.996 260 G CA -0.278 44.763 45.100 -0.099 0.000 0.626 260 G HN 0.927 nan 8.290 nan 0.000 0.509 261 G N -0.723 107.714 108.800 -0.606 0.000 2.608 261 G HA2 0.524 4.485 3.960 0.002 0.000 0.285 261 G HA3 0.524 4.485 3.960 0.002 0.000 0.285 261 G C -0.940 173.424 174.900 -0.895 0.000 1.407 261 G CA -0.435 44.438 45.100 -0.379 0.000 1.276 261 G HN 0.508 nan 8.290 nan 0.000 0.587 262 W N 1.248 122.169 121.300 -0.631 0.000 2.761 262 W HA 0.470 5.131 4.660 0.002 0.000 0.340 262 W C 0.098 175.908 176.519 -1.182 0.000 1.072 262 W CA -1.140 55.833 57.345 -0.621 0.000 1.215 262 W CB 1.598 30.870 29.460 -0.313 0.000 1.420 262 W HN 0.258 nan 8.180 nan 0.000 0.519 263 N N 2.263 120.714 118.700 -0.415 0.000 2.483 263 N HA -0.010 4.731 4.740 0.002 0.000 0.264 263 N C -1.049 174.345 175.510 -0.194 0.000 1.197 263 N CA 0.413 53.270 53.050 -0.323 0.000 0.927 263 N CB 0.873 39.399 38.487 0.065 0.000 1.065 263 N HN 0.399 nan 8.380 nan 0.000 0.461 264 D N 2.235 122.560 120.400 -0.124 0.000 2.441 264 D HA 0.255 4.896 4.640 0.002 0.000 0.231 264 D C -2.003 174.314 176.300 0.029 0.000 1.073 264 D CA -2.025 51.962 54.000 -0.022 0.000 0.850 264 D CB 1.405 42.255 40.800 0.083 0.000 1.062 264 D HN 0.250 nan 8.370 nan 0.000 0.524 265 P HA 0.191 nan 4.420 nan 0.000 0.257 265 P C -0.432 176.985 177.300 0.196 0.000 1.325 265 P CA -0.068 62.992 63.100 -0.065 0.000 0.850 265 P CB 0.346 31.723 31.700 -0.539 0.000 1.324 266 D N -1.225 119.328 120.400 0.255 0.000 7.802 266 D HA -0.123 4.518 4.640 0.002 0.000 0.328 266 D C -0.264 176.317 176.300 0.469 0.000 2.652 266 D CA 0.075 54.267 54.000 0.319 0.000 1.867 266 D CB -0.945 40.006 40.800 0.252 0.000 1.152 266 D HN -0.097 nan 8.370 nan 0.000 1.176 267 M N 0.518 120.300 119.600 0.304 0.000 2.245 267 M HA 0.210 4.691 4.480 0.002 0.000 0.330 267 M C 0.240 176.582 176.300 0.070 0.000 1.098 267 M CA 0.036 55.468 55.300 0.220 0.000 1.172 267 M CB 0.273 32.940 32.600 0.111 0.000 1.467 267 M HN 0.210 nan 8.290 nan 0.000 0.454 268 L N 2.727 123.931 121.223 -0.032 0.000 2.410 268 L HA 0.096 4.437 4.340 0.002 0.000 0.273 268 L C 0.771 177.537 176.870 -0.174 0.000 1.152 268 L CA -0.470 54.223 54.840 -0.245 0.000 0.855 268 L CB 0.410 42.367 42.059 -0.170 0.000 1.129 268 L HN 0.670 nan 8.230 nan 0.000 0.463 269 V N 1.098 120.885 119.914 -0.212 0.000 3.276 269 V HA 0.288 4.409 4.120 0.002 0.000 0.319 269 V C 0.715 176.727 176.094 -0.137 0.000 1.427 269 V CA -0.391 61.824 62.300 -0.142 0.000 1.102 269 V CB -0.422 31.341 31.823 -0.099 0.000 1.020 269 V HN 0.512 nan 8.190 nan 0.000 0.456 270 I N 2.897 123.376 120.570 -0.152 0.000 2.775 270 I HA 0.430 4.601 4.170 0.002 0.000 0.290 270 I C 1.558 177.633 176.117 -0.070 0.000 1.203 270 I CA 1.860 63.095 61.300 -0.108 0.000 1.433 270 I CB 0.352 38.291 38.000 -0.101 0.000 1.354 270 I HN 0.523 nan 8.210 nan 0.000 0.579 271 G N 3.561 112.330 108.800 -0.050 0.000 2.157 271 G HA2 -0.223 3.738 3.960 0.002 0.000 0.239 271 G HA3 -0.223 3.738 3.960 0.002 0.000 0.239 271 G C 0.354 175.120 174.900 -0.224 0.000 0.982 271 G CA -0.140 44.921 45.100 -0.065 0.000 0.650 271 G HN 0.599 nan 8.290 nan 0.000 0.527 272 N N -0.633 117.898 118.700 -0.281 0.000 2.616 272 N HA 0.650 5.391 4.740 0.002 0.000 0.278 272 N C 1.001 176.106 175.510 -0.675 0.000 1.309 272 N CA 0.446 53.152 53.050 -0.574 0.000 0.806 272 N CB -0.168 38.154 38.487 -0.274 0.000 1.157 272 N HN 0.095 nan 8.380 nan 0.000 0.401 273 F N -1.029 118.904 119.950 -0.029 0.000 2.778 273 F HA 0.395 4.923 4.527 0.002 0.000 0.314 273 F C 1.894 177.689 175.800 -0.008 0.000 1.073 273 F CA -0.250 57.737 58.000 -0.022 0.000 1.218 273 F CB 0.170 39.145 39.000 -0.041 0.000 1.037 273 F HN 0.403 nan 8.300 nan 0.000 0.594 274 G N 0.435 109.325 108.800 0.151 0.000 3.159 274 G HA2 0.347 4.308 3.960 0.002 0.000 0.232 274 G HA3 0.347 4.308 3.960 0.002 0.000 0.232 274 G C 0.184 175.132 174.900 0.081 0.000 1.116 274 G CA 0.078 45.245 45.100 0.112 0.000 0.767 274 G HN 0.042 nan 8.290 nan 0.000 0.547 275 L N 2.053 123.306 121.223 0.050 0.000 2.341 275 L HA 0.426 4.767 4.340 0.002 0.000 0.278 275 L C 0.642 177.516 176.870 0.006 0.000 1.005 275 L CA -0.874 53.979 54.840 0.022 0.000 0.818 275 L CB 2.077 44.130 42.059 -0.009 0.000 1.259 275 L HN 0.149 nan 8.230 nan 0.000 0.418 276 S N 1.541 117.222 115.700 -0.033 0.000 2.596 276 S HA 0.004 4.475 4.470 0.002 0.000 0.260 276 S C 0.993 175.604 174.600 0.017 0.000 1.336 276 S CA -0.496 57.698 58.200 -0.010 0.000 0.993 276 S CB 0.746 63.901 63.200 -0.075 0.000 0.923 276 S HN 0.879 nan 8.310 nan 0.000 0.567 277 W N 2.126 123.371 121.300 -0.092 0.000 2.338 277 W HA -0.210 4.450 4.660 0.001 0.000 0.304 277 W C 1.505 177.963 176.519 -0.101 0.000 1.212 277 W CA 1.788 59.084 57.345 -0.081 0.000 1.264 277 W CB -0.594 28.828 29.460 -0.062 0.000 1.142 277 W HN 0.748 nan 8.180 nan 0.000 0.512 278 N N 0.569 119.155 118.700 -0.191 0.000 2.166 278 N HA -0.222 4.519 4.740 0.002 0.000 0.186 278 N C 1.637 176.900 175.510 -0.412 0.000 1.019 278 N CA 1.887 54.747 53.050 -0.316 0.000 0.856 278 N CB -0.711 37.648 38.487 -0.214 0.000 0.993 278 N HN 0.473 nan 8.380 nan 0.000 0.426 279 Q N 0.791 120.344 119.800 -0.412 0.000 2.123 279 Q HA -0.052 4.289 4.340 0.002 0.000 0.199 279 Q C 2.026 177.876 176.000 -0.249 0.000 0.966 279 Q CA 0.951 56.523 55.803 -0.386 0.000 0.845 279 Q CB -0.002 28.535 28.738 -0.334 0.000 0.907 279 Q HN 0.459 nan 8.270 nan 0.000 0.439 280 Q N -0.243 119.356 119.800 -0.335 0.000 2.079 280 Q HA -0.128 4.213 4.340 0.002 0.000 0.200 280 Q C 2.223 177.933 176.000 -0.483 0.000 0.974 280 Q CA 1.391 56.962 55.803 -0.387 0.000 0.840 280 Q CB -0.023 28.461 28.738 -0.424 0.000 0.898 280 Q HN 0.207 nan 8.270 nan 0.000 0.430 281 V N 0.689 120.202 119.914 -0.668 0.000 2.332 281 V HA -0.285 3.836 4.120 0.002 0.000 0.248 281 V C 2.191 178.116 176.094 -0.281 0.000 1.055 281 V CA 2.215 64.200 62.300 -0.525 0.000 1.038 281 V CB -0.836 30.651 31.823 -0.559 0.000 0.651 281 V HN 0.451 nan 8.190 nan 0.000 0.450 282 T N -0.821 113.595 114.554 -0.230 0.000 2.684 282 T HA -0.307 4.044 4.350 0.002 0.000 0.267 282 T C 1.903 176.568 174.700 -0.059 0.000 1.036 282 T CA 2.027 64.071 62.100 -0.093 0.000 1.148 282 T CB -0.240 68.639 68.868 0.018 0.000 0.863 282 T HN 0.560 nan 8.240 nan 0.000 0.436 283 Q N -0.134 119.586 119.800 -0.133 0.000 2.050 283 Q HA -0.142 4.199 4.340 0.002 0.000 0.202 283 Q C 2.330 178.209 176.000 -0.202 0.000 0.980 283 Q CA 1.486 57.120 55.803 -0.282 0.000 0.840 283 Q CB -0.190 28.212 28.738 -0.559 0.000 0.898 283 Q HN 0.356 nan 8.270 nan 0.000 0.424 284 M N 0.269 119.756 119.600 -0.189 0.000 2.086 284 M HA -0.117 4.364 4.480 0.002 0.000 0.261 284 M C 1.946 178.248 176.300 0.005 0.000 1.067 284 M CA 1.985 57.232 55.300 -0.087 0.000 1.116 284 M CB -0.539 32.000 32.600 -0.101 0.000 1.348 284 M HN 0.291 nan 8.290 nan 0.000 0.407 285 A N -0.142 122.659 122.820 -0.031 0.000 1.883 285 A HA -0.131 4.190 4.320 0.002 0.000 0.217 285 A C 2.065 179.652 177.584 0.004 0.000 1.186 285 A CA 1.600 53.625 52.037 -0.019 0.000 0.624 285 A CB -0.977 17.991 19.000 -0.053 0.000 0.822 285 A HN 0.514 nan 8.150 nan 0.000 0.444 286 L N -1.889 119.350 121.223 0.027 0.000 2.179 286 L HA -0.090 4.251 4.340 0.002 0.000 0.208 286 L C 2.390 179.325 176.870 0.109 0.000 1.096 286 L CA 0.981 55.797 54.840 -0.039 0.000 0.779 286 L CB -1.301 40.653 42.059 -0.174 0.000 0.922 286 L HN 0.660 nan 8.230 nan 0.000 0.443 287 W N 0.047 121.273 121.300 -0.123 0.000 2.392 287 W HA -0.172 4.489 4.660 0.002 0.000 0.279 287 W C 2.366 178.832 176.519 -0.088 0.000 1.225 287 W CA 0.736 58.031 57.345 -0.083 0.000 1.233 287 W CB 0.089 29.514 29.460 -0.057 0.000 1.122 287 W HN 0.188 nan 8.180 nan 0.000 0.561 288 A N 0.314 123.204 122.820 0.117 0.000 1.872 288 A HA -0.154 4.167 4.320 0.002 0.000 0.214 288 A C 1.780 179.360 177.584 -0.006 0.000 1.187 288 A CA 1.114 53.164 52.037 0.021 0.000 0.614 288 A CB -0.902 18.108 19.000 0.017 0.000 0.826 288 A HN 0.046 nan 8.150 nan 0.000 0.442 289 I N -0.141 120.433 120.570 0.006 0.000 2.194 289 I HA -0.256 3.915 4.170 0.002 0.000 0.246 289 I C 2.265 178.409 176.117 0.044 0.000 1.093 289 I CA 1.647 62.964 61.300 0.029 0.000 1.355 289 I CB -1.039 36.989 38.000 0.047 0.000 1.046 289 I HN 0.379 nan 8.210 nan 0.000 0.413 290 M N 0.026 119.623 119.600 -0.005 0.000 2.618 290 M HA 0.136 4.617 4.480 0.002 0.000 0.240 290 M C 0.987 177.267 176.300 -0.034 0.000 1.123 290 M CA 0.352 55.646 55.300 -0.010 0.000 1.060 290 M CB -0.109 32.397 32.600 -0.156 0.000 1.535 290 M HN 0.290 nan 8.290 nan 0.000 0.507 291 A N 1.248 124.027 122.820 -0.067 0.000 2.640 291 A HA -0.099 4.222 4.320 0.002 0.000 0.300 291 A C 0.471 177.897 177.584 -0.263 0.000 1.499 291 A CA 0.598 52.533 52.037 -0.169 0.000 0.759 291 A CB -2.062 16.926 19.000 -0.021 0.000 1.048 291 A HN 0.647 nan 8.150 nan 0.000 0.450 292 A N 0.190 122.860 122.820 -0.249 0.000 2.354 292 A HA 0.684 5.005 4.320 0.002 0.000 0.269 292 A C -1.778 175.627 177.584 -0.298 0.000 1.109 292 A CA -1.468 50.408 52.037 -0.268 0.000 0.800 292 A CB 0.113 18.893 19.000 -0.368 0.000 1.045 292 A HN 0.395 nan 8.150 nan 0.000 0.489 293 P HA 0.133 nan 4.420 nan 0.000 0.266 293 P C -0.894 176.305 177.300 -0.168 0.000 1.195 293 P CA 0.444 63.312 63.100 -0.386 0.000 0.768 293 P CB 0.280 31.743 31.700 -0.396 0.000 0.838 294 L N 3.954 124.996 121.223 -0.302 0.000 2.371 294 L HA 0.386 4.727 4.340 0.002 0.000 0.262 294 L C -0.407 176.387 176.870 -0.126 0.000 1.054 294 L CA -0.284 54.523 54.840 -0.056 0.000 0.924 294 L CB -0.308 41.746 42.059 -0.009 0.000 1.295 294 L HN 0.292 nan 8.230 nan 0.000 0.441 295 F N 2.518 122.571 119.950 0.172 0.000 2.332 295 F HA 0.438 4.966 4.527 0.002 0.000 0.368 295 F C 0.651 176.478 175.800 0.045 0.000 1.110 295 F CA -0.557 57.529 58.000 0.142 0.000 1.087 295 F CB 1.213 40.271 39.000 0.096 0.000 1.235 295 F HN 0.321 nan 8.300 nan 0.000 0.470 296 M N 2.255 121.936 119.600 0.134 0.000 2.238 296 M HA 0.163 4.644 4.480 0.002 0.000 0.347 296 M C 0.256 176.389 176.300 -0.279 0.000 1.173 296 M CA 0.321 55.575 55.300 -0.077 0.000 1.147 296 M CB 0.868 33.353 32.600 -0.192 0.000 1.547 296 M HN 0.442 nan 8.290 nan 0.000 0.455 297 S N 3.194 118.733 115.700 -0.268 0.000 2.745 297 S HA 0.593 5.064 4.470 0.002 0.000 0.283 297 S C -1.253 173.234 174.600 -0.190 0.000 1.170 297 S CA -0.765 57.197 58.200 -0.396 0.000 1.119 297 S CB 0.145 63.195 63.200 -0.250 0.000 1.035 297 S HN 0.875 nan 8.310 nan 0.000 0.483 298 N N 1.934 120.625 118.700 -0.016 0.000 3.179 298 N HA 0.327 5.068 4.740 0.002 0.000 0.250 298 N C -2.207 173.541 175.510 0.396 0.000 1.507 298 N CA -0.773 52.331 53.050 0.090 0.000 0.883 298 N CB 0.485 38.978 38.487 0.009 0.000 1.435 298 N HN 0.219 nan 8.380 nan 0.000 0.532 299 D N 0.263 120.796 120.400 0.222 0.000 2.443 299 D HA 0.327 4.968 4.640 0.002 0.000 0.221 299 D C 0.668 177.066 176.300 0.163 0.000 1.097 299 D CA -0.432 53.773 54.000 0.342 0.000 0.865 299 D CB 0.596 41.590 40.800 0.324 0.000 1.034 299 D HN 0.612 nan 8.370 nan 0.000 0.511 300 L N 3.093 124.342 121.223 0.043 0.000 2.362 300 L HA -0.056 4.285 4.340 0.002 0.000 0.219 300 L C 2.186 179.029 176.870 -0.046 0.000 1.134 300 L CA 0.667 55.458 54.840 -0.082 0.000 0.807 300 L CB -0.052 41.812 42.059 -0.326 0.000 0.927 300 L HN 0.227 nan 8.230 nan 0.000 0.447 301 R N -1.084 119.352 120.500 -0.106 0.000 2.193 301 R HA 0.023 4.364 4.340 0.002 0.000 0.213 301 R C 0.152 176.136 176.300 -0.526 0.000 1.055 301 R CA 0.678 56.587 56.100 -0.318 0.000 0.995 301 R CB 0.042 30.094 30.300 -0.414 0.000 0.893 301 R HN 0.393 nan 8.270 nan 0.000 0.459 302 H N -0.356 118.748 119.070 0.057 0.000 2.488 302 H HA 0.307 4.864 4.556 0.002 0.000 0.237 302 H C -1.180 174.160 175.328 0.020 0.000 1.395 302 H CA -0.414 55.658 56.048 0.040 0.000 1.491 302 H CB 0.504 30.292 29.762 0.044 0.000 1.567 302 H HN 0.046 nan 8.280 nan 0.000 0.508 303 I N 1.993 122.627 120.570 0.108 0.000 2.582 303 I HA 0.239 4.410 4.170 0.002 0.000 0.292 303 I C 0.177 176.344 176.117 0.083 0.000 1.066 303 I CA -0.562 60.794 61.300 0.093 0.000 1.053 303 I CB 1.592 39.680 38.000 0.146 0.000 1.241 303 I HN 0.362 nan 8.210 nan 0.000 0.421 304 S N 6.306 122.039 115.700 0.055 0.000 2.579 304 S HA 0.321 4.792 4.470 0.002 0.000 0.275 304 S C -1.969 172.652 174.600 0.035 0.000 1.345 304 S CA -0.696 57.521 58.200 0.028 0.000 1.031 304 S CB 0.833 64.031 63.200 -0.003 0.000 0.892 304 S HN 0.532 nan 8.310 nan 0.000 0.529 305 P HA -0.124 nan 4.420 nan 0.000 0.216 305 P C 1.645 178.931 177.300 -0.022 0.000 1.150 305 P CA 1.140 64.229 63.100 -0.018 0.000 0.837 305 P CB 0.038 31.711 31.700 -0.045 0.000 0.786 306 Q N -0.725 119.030 119.800 -0.075 0.000 2.050 306 Q HA -0.153 4.188 4.340 0.002 0.000 0.202 306 Q C 2.108 178.183 176.000 0.125 0.000 0.980 306 Q CA 1.760 57.473 55.803 -0.151 0.000 0.840 306 Q CB -0.574 27.863 28.738 -0.501 0.000 0.898 306 Q HN 0.111 nan 8.270 nan 0.000 0.424 307 A N 1.103 124.042 122.820 0.199 0.000 1.902 307 A HA -0.219 4.102 4.320 0.002 0.000 0.217 307 A C 1.981 179.725 177.584 0.266 0.000 1.181 307 A CA 1.665 53.888 52.037 0.310 0.000 0.623 307 A CB -0.523 18.603 19.000 0.210 0.000 0.818 307 A HN 0.328 nan 8.150 nan 0.000 0.443 308 K N -0.218 120.310 120.400 0.213 0.000 2.032 308 K HA -0.129 4.192 4.320 0.002 0.000 0.209 308 K C 2.135 178.764 176.600 0.049 0.000 1.048 308 K CA 1.365 57.755 56.287 0.172 0.000 0.927 308 K CB -0.349 32.179 32.500 0.046 0.000 0.712 308 K HN 0.355 nan 8.250 nan 0.000 0.441 309 A N 1.230 124.086 122.820 0.059 0.000 1.933 309 A HA -0.136 4.185 4.320 0.002 0.000 0.218 309 A C 2.037 179.691 177.584 0.117 0.000 1.175 309 A CA 1.286 53.351 52.037 0.047 0.000 0.628 309 A CB -0.544 18.481 19.000 0.041 0.000 0.814 309 A HN 0.406 nan 8.150 nan 0.000 0.444 310 L N -0.324 121.027 121.223 0.213 0.000 2.027 310 L HA -0.051 4.290 4.340 0.002 0.000 0.206 310 L C 2.225 179.188 176.870 0.156 0.000 1.074 310 L CA 1.710 56.666 54.840 0.194 0.000 0.745 310 L CB -0.521 41.666 42.059 0.215 0.000 0.898 310 L HN 0.366 nan 8.230 nan 0.000 0.433 311 L N -0.879 120.470 121.223 0.210 0.000 2.191 311 L HA -0.182 4.159 4.340 0.002 0.000 0.212 311 L C 2.092 179.192 176.870 0.384 0.000 1.103 311 L CA 1.106 56.129 54.840 0.304 0.000 0.769 311 L CB -0.356 41.946 42.059 0.405 0.000 0.908 311 L HN 0.439 nan 8.230 nan 0.000 0.438 312 Q N -1.079 118.848 119.800 0.212 0.000 2.280 312 Q HA 0.015 4.356 4.340 0.002 0.000 0.201 312 Q C 0.002 176.051 176.000 0.080 0.000 0.890 312 Q CA -0.284 55.599 55.803 0.133 0.000 0.947 312 Q CB 0.288 28.954 28.738 -0.120 0.000 1.081 312 Q HN 0.251 nan 8.270 nan 0.000 0.502 313 D N 2.199 122.654 120.400 0.092 0.000 2.389 313 D HA -0.078 4.563 4.640 0.002 0.000 0.263 313 D C 0.948 177.272 176.300 0.040 0.000 1.255 313 D CA 0.390 54.426 54.000 0.059 0.000 0.914 313 D CB 0.866 41.706 40.800 0.066 0.000 1.116 313 D HN 0.275 nan 8.370 nan 0.000 0.502 314 K N 3.356 123.769 120.400 0.022 0.000 2.148 314 K HA -0.147 4.174 4.320 0.002 0.000 0.204 314 K C 0.809 177.412 176.600 0.005 0.000 1.050 314 K CA 0.935 57.227 56.287 0.008 0.000 0.942 314 K CB 0.234 32.734 32.500 -0.000 0.000 0.724 314 K HN 0.223 nan 8.250 nan 0.000 0.446 315 D N 1.079 121.487 120.400 0.013 0.000 2.149 315 D HA -0.082 4.560 4.640 0.002 0.000 0.201 315 D C 2.137 178.443 176.300 0.010 0.000 0.972 315 D CA 1.107 55.114 54.000 0.013 0.000 0.835 315 D CB 0.026 40.840 40.800 0.023 0.000 0.966 315 D HN 0.111 nan 8.370 nan 0.000 0.476 316 V N 1.381 121.304 119.914 0.016 0.000 2.379 316 V HA -0.162 3.959 4.120 0.002 0.000 0.245 316 V C 2.551 178.643 176.094 -0.003 0.000 1.044 316 V CA 0.881 63.188 62.300 0.012 0.000 1.036 316 V CB -0.284 31.553 31.823 0.023 0.000 0.664 316 V HN 0.129 nan 8.190 nan 0.000 0.453 317 I N 0.753 121.319 120.570 -0.007 0.000 2.226 317 I HA -0.254 3.917 4.170 0.002 0.000 0.245 317 I C 2.676 178.755 176.117 -0.062 0.000 1.100 317 I CA 1.496 62.769 61.300 -0.046 0.000 1.374 317 I CB -0.553 37.412 38.000 -0.059 0.000 1.057 317 I HN 0.286 nan 8.210 nan 0.000 0.413 318 A N 0.945 123.741 122.820 -0.039 0.000 1.940 318 A HA -0.193 4.128 4.320 0.002 0.000 0.219 318 A C 2.291 179.850 177.584 -0.043 0.000 1.176 318 A CA 1.555 53.569 52.037 -0.038 0.000 0.631 318 A CB -0.800 18.188 19.000 -0.020 0.000 0.814 318 A HN 0.392 nan 8.150 nan 0.000 0.446 319 I N -0.062 120.488 120.570 -0.033 0.000 2.142 319 I HA -0.289 3.882 4.170 0.002 0.000 0.240 319 I C 2.581 178.661 176.117 -0.063 0.000 1.078 319 I CA 1.609 62.887 61.300 -0.036 0.000 1.343 319 I CB -0.500 37.490 38.000 -0.016 0.000 1.046 319 I HN 0.515 nan 8.210 nan 0.000 0.405 320 N N 0.856 119.511 118.700 -0.076 0.000 2.094 320 N HA -0.232 4.509 4.740 0.002 0.000 0.191 320 N C 1.527 176.921 175.510 -0.193 0.000 1.023 320 N CA 1.407 54.380 53.050 -0.129 0.000 0.857 320 N CB 0.058 38.470 38.487 -0.125 0.000 1.013 320 N HN 0.384 nan 8.380 nan 0.000 0.426 321 Q N 1.010 120.716 119.800 -0.156 0.000 2.322 321 Q HA 0.024 4.365 4.340 0.002 0.000 0.203 321 Q C -0.601 175.343 176.000 -0.092 0.000 0.923 321 Q CA -0.065 55.645 55.803 -0.155 0.000 0.949 321 Q CB -0.582 28.079 28.738 -0.127 0.000 1.039 321 Q HN 0.399 nan 8.270 nan 0.000 0.496 322 D N 2.127 122.483 120.400 -0.075 0.000 2.531 322 D HA -0.061 4.580 4.640 0.002 0.000 0.239 322 D C -1.165 175.135 176.300 0.000 0.000 1.144 322 D CA -0.905 53.073 54.000 -0.037 0.000 0.869 322 D CB 1.069 41.843 40.800 -0.043 0.000 1.160 322 D HN -0.021 nan 8.370 nan 0.000 0.484 323 P HA -0.161 nan 4.420 nan 0.000 0.220 323 P C 1.772 179.112 177.300 0.067 0.000 1.148 323 P CA 0.596 63.724 63.100 0.046 0.000 0.803 323 P CB 0.176 31.893 31.700 0.029 0.000 0.782 324 L N -0.424 120.821 121.223 0.038 0.000 2.079 324 L HA -0.091 4.250 4.340 0.002 0.000 0.210 324 L C 1.477 178.403 176.870 0.094 0.000 1.081 324 L CA 1.812 56.673 54.840 0.036 0.000 0.752 324 L CB -1.329 40.719 42.059 -0.017 0.000 0.896 324 L HN 0.190 nan 8.230 nan 0.000 0.433 325 G N 0.867 109.757 108.800 0.151 0.000 2.249 325 G HA2 -0.305 3.656 3.960 0.002 0.000 0.273 325 G HA3 -0.305 3.656 3.960 0.002 0.000 0.273 325 G C 0.084 175.154 174.900 0.284 0.000 1.036 325 G CA 0.253 45.560 45.100 0.345 0.000 0.824 325 G HN 0.409 nan 8.290 nan 0.000 0.504 326 K N 0.212 120.703 120.400 0.152 0.000 2.234 326 K HA 0.311 4.632 4.320 0.002 0.000 0.277 326 K C 0.628 177.317 176.600 0.149 0.000 1.038 326 K CA -0.496 55.867 56.287 0.126 0.000 0.888 326 K CB 1.237 33.773 32.500 0.060 0.000 1.091 326 K HN 0.479 nan 8.250 nan 0.000 0.467 327 Q N 1.723 121.638 119.800 0.192 0.000 2.364 327 Q HA 0.120 4.461 4.340 0.002 0.000 0.267 327 Q C 0.229 176.344 176.000 0.192 0.000 0.999 327 Q CA -0.173 55.742 55.803 0.187 0.000 0.886 327 Q CB 0.804 29.662 28.738 0.201 0.000 1.243 327 Q HN 0.776 nan 8.270 nan 0.000 0.415 328 G N 1.910 110.797 108.800 0.145 0.000 2.570 328 G HA2 0.363 4.324 3.960 0.002 0.000 0.276 328 G HA3 0.363 4.324 3.960 0.002 0.000 0.276 328 G C -1.217 173.799 174.900 0.192 0.000 1.346 328 G CA 0.004 45.151 45.100 0.078 0.000 1.034 328 G HN 0.764 nan 8.290 nan 0.000 0.512 329 Y N -3.971 116.413 120.300 0.141 0.000 2.713 329 Y HA 0.535 5.086 4.550 0.002 0.000 0.335 329 Y C -0.500 175.157 175.900 -0.406 0.000 1.222 329 Y CA -1.408 56.621 58.100 -0.118 0.000 1.061 329 Y CB 1.040 39.430 38.460 -0.117 0.000 1.314 329 Y HN 0.564 nan 8.280 nan 0.000 0.453 330 Q N 1.761 121.088 119.800 -0.788 0.000 2.293 330 Q HA 0.255 4.596 4.340 0.002 0.000 0.263 330 Q C -0.224 175.624 176.000 -0.252 0.000 1.002 330 Q CA -0.356 54.823 55.803 -1.040 0.000 0.910 330 Q CB 1.339 29.339 28.738 -1.229 0.000 1.185 330 Q HN 0.894 nan 8.270 nan 0.000 0.401 331 L N 5.376 126.524 121.223 -0.124 0.000 2.145 331 L HA 0.128 4.469 4.340 0.002 0.000 0.201 331 L C 0.279 177.139 176.870 -0.016 0.000 1.075 331 L CA 1.414 56.283 54.840 0.048 0.000 0.773 331 L CB 0.110 42.213 42.059 0.073 0.000 0.936 331 L HN 0.742 nan 8.230 nan 0.000 0.451 332 R N -1.027 119.455 120.500 -0.031 0.000 2.734 332 R HA 0.595 4.936 4.340 0.002 0.000 0.271 332 R C -1.294 175.013 176.300 0.012 0.000 1.021 332 R CA -0.819 55.279 56.100 -0.004 0.000 0.893 332 R CB 0.984 31.308 30.300 0.041 0.000 1.244 332 R HN 0.098 nan 8.270 nan 0.000 0.464 333 Q N 0.559 120.381 119.800 0.036 0.000 2.320 333 Q HA 0.577 4.918 4.340 0.002 0.000 0.272 333 Q C -1.638 174.413 176.000 0.084 0.000 1.023 333 Q CA -0.438 55.402 55.803 0.062 0.000 0.855 333 Q CB 2.635 31.395 28.738 0.036 0.000 1.367 333 Q HN 1.076 nan 8.270 nan 0.000 0.406 334 G N 2.045 110.916 108.800 0.118 0.000 2.368 334 G HA2 0.258 4.219 3.960 0.002 0.000 0.303 334 G HA3 0.258 4.219 3.960 0.002 0.000 0.303 334 G C -0.938 174.072 174.900 0.183 0.000 1.590 334 G CA -0.018 45.156 45.100 0.124 0.000 0.938 334 G HN 0.790 nan 8.290 nan 0.000 0.675 335 D N 0.392 120.871 120.400 0.132 0.000 2.772 335 D HA -0.192 4.449 4.640 0.002 0.000 0.233 335 D C 0.980 177.273 176.300 -0.012 0.000 1.143 335 D CA 1.731 55.807 54.000 0.127 0.000 0.700 335 D CB -0.907 40.054 40.800 0.267 0.000 1.076 335 D HN 0.921 nan 8.370 nan 0.000 0.430 336 N N -1.265 117.406 118.700 -0.049 0.000 2.708 336 N HA -0.254 4.487 4.740 0.002 0.000 0.249 336 N C -0.629 174.685 175.510 -0.326 0.000 1.097 336 N CA 1.429 54.386 53.050 -0.156 0.000 0.710 336 N CB -1.312 37.062 38.487 -0.189 0.000 1.032 336 N HN 0.481 nan 8.380 nan 0.000 0.551 337 F N 0.422 120.365 119.950 -0.012 0.000 2.538 337 F HA 0.451 4.979 4.527 0.002 0.000 0.325 337 F C 0.733 176.481 175.800 -0.087 0.000 1.066 337 F CA -0.706 57.220 58.000 -0.123 0.000 0.946 337 F CB 1.694 40.482 39.000 -0.353 0.000 1.199 337 F HN -0.210 nan 8.300 nan 0.000 0.473 338 E N 1.195 121.486 120.200 0.151 0.000 2.272 338 E HA 0.557 4.908 4.350 0.002 0.000 0.269 338 E C -1.572 175.120 176.600 0.153 0.000 0.877 338 E CA -0.872 55.638 56.400 0.183 0.000 0.755 338 E CB 3.037 32.959 29.700 0.369 0.000 1.192 338 E HN 0.214 nan 8.360 nan 0.000 0.422 339 V N 2.833 122.827 119.914 0.134 0.000 2.409 339 V HA 0.401 4.522 4.120 0.002 0.000 0.291 339 V C -1.071 175.150 176.094 0.212 0.000 1.020 339 V CA -0.766 61.619 62.300 0.142 0.000 0.848 339 V CB 0.504 32.365 31.823 0.062 0.000 0.990 339 V HN 0.596 nan 8.190 nan 0.000 0.430 340 W N 2.775 124.055 121.300 -0.032 0.000 2.706 340 W HA 0.769 5.430 4.660 0.001 0.000 0.346 340 W C 0.102 176.557 176.519 -0.107 0.000 1.071 340 W CA -0.761 56.547 57.345 -0.063 0.000 1.206 340 W CB 1.400 30.836 29.460 -0.040 0.000 1.413 340 W HN 0.674 nan 8.180 nan 0.000 0.542 341 E N 1.016 121.193 120.200 -0.038 0.000 2.390 341 E HA 0.709 5.060 4.350 0.002 0.000 0.277 341 E C -1.474 175.021 176.600 -0.175 0.000 0.939 341 E CA -1.378 54.993 56.400 -0.048 0.000 0.769 341 E CB 2.806 32.499 29.700 -0.010 0.000 1.251 341 E HN 0.472 nan 8.360 nan 0.000 0.450 342 R N 2.059 122.595 120.500 0.060 0.000 2.538 342 R HA 0.399 4.740 4.340 0.002 0.000 0.292 342 R C -2.713 173.449 176.300 -0.230 0.000 1.008 342 R CA -2.090 53.987 56.100 -0.039 0.000 0.896 342 R CB 1.978 32.266 30.300 -0.019 0.000 1.187 342 R HN 0.415 nan 8.270 nan 0.000 0.440 343 P HA 0.138 nan 4.420 nan 0.000 0.276 343 P C -0.848 176.112 177.300 -0.566 0.000 1.230 343 P CA -0.002 62.471 63.100 -1.045 0.000 0.776 343 P CB 1.041 32.367 31.700 -0.623 0.000 0.888 344 L N 1.374 122.246 121.223 -0.585 0.000 2.279 344 L HA 0.464 4.805 4.340 0.002 0.000 0.262 344 L C 0.964 177.700 176.870 -0.223 0.000 1.019 344 L CA -1.099 53.577 54.840 -0.275 0.000 0.823 344 L CB 1.500 43.459 42.059 -0.166 0.000 1.358 344 L HN 0.330 nan 8.230 nan 0.000 0.432 345 S N -0.578 115.053 115.700 -0.115 0.000 2.576 345 S HA 0.353 4.824 4.470 0.002 0.000 0.272 345 S C 0.958 175.527 174.600 -0.052 0.000 1.352 345 S CA 0.042 58.200 58.200 -0.071 0.000 1.021 345 S CB 0.861 64.041 63.200 -0.033 0.000 0.887 345 S HN 1.180 nan 8.310 nan 0.000 0.542 346 G N 0.806 109.590 108.800 -0.026 0.000 2.221 346 G HA2 -0.225 3.736 3.960 0.002 0.000 0.265 346 G HA3 -0.225 3.736 3.960 0.002 0.000 0.265 346 G C 0.377 175.292 174.900 0.026 0.000 1.041 346 G CA -0.093 45.010 45.100 0.006 0.000 0.807 346 G HN 1.554 nan 8.290 nan 0.000 0.502 347 L N -3.726 117.500 121.223 0.005 0.000 4.001 347 L HA -0.236 4.105 4.340 0.002 0.000 0.413 347 L C 1.369 178.330 176.870 0.151 0.000 1.185 347 L CA 0.860 55.745 54.840 0.074 0.000 0.963 347 L CB -1.991 40.154 42.059 0.145 0.000 1.976 347 L HN 1.433 nan 8.230 nan 0.000 0.939 348 A N -0.789 122.054 122.820 0.038 0.000 2.269 348 A HA 0.739 5.060 4.320 0.002 0.000 0.319 348 A C -0.502 177.112 177.584 0.050 0.000 1.110 348 A CA -0.245 51.864 52.037 0.121 0.000 0.847 348 A CB 0.942 19.982 19.000 0.066 0.000 1.161 348 A HN 0.305 nan 8.150 nan 0.000 0.497 349 W N -0.497 120.830 121.300 0.044 0.000 3.032 349 W HA 0.577 5.239 4.660 0.002 0.000 0.335 349 W C -0.389 176.139 176.519 0.015 0.000 1.154 349 W CA -0.454 56.908 57.345 0.029 0.000 1.204 349 W CB 2.367 31.844 29.460 0.029 0.000 1.416 349 W HN 0.951 nan 8.180 nan 0.000 0.521 350 A N 2.494 125.434 122.820 0.199 0.000 2.305 350 A HA 0.771 5.092 4.320 0.002 0.000 0.322 350 A C -1.215 176.468 177.584 0.164 0.000 1.187 350 A CA -0.442 51.676 52.037 0.136 0.000 0.825 350 A CB 1.334 20.372 19.000 0.062 0.000 1.164 350 A HN 0.281 nan 8.150 nan 0.000 0.498 351 V N 1.377 121.356 119.914 0.109 0.000 2.577 351 V HA 0.704 4.825 4.120 0.002 0.000 0.303 351 V C 0.158 176.289 176.094 0.062 0.000 1.042 351 V CA -0.297 62.055 62.300 0.087 0.000 0.872 351 V CB 1.563 33.415 31.823 0.048 0.000 0.998 351 V HN 1.259 nan 8.190 nan 0.000 0.423 352 A N 6.169 129.039 122.820 0.084 0.000 2.331 352 A HA 0.949 5.270 4.320 0.002 0.000 0.320 352 A C -0.668 176.958 177.584 0.069 0.000 1.138 352 A CA -0.592 51.475 52.037 0.050 0.000 0.790 352 A CB 1.233 20.231 19.000 -0.002 0.000 1.206 352 A HN 0.812 nan 8.150 nan 0.000 0.470 353 M N 3.387 123.002 119.600 0.026 0.000 2.134 353 M HA 0.437 4.918 4.480 0.002 0.000 0.310 353 M C -1.159 175.159 176.300 0.030 0.000 0.966 353 M CA 0.110 55.409 55.300 -0.002 0.000 0.922 353 M CB 1.435 34.000 32.600 -0.058 0.000 1.537 353 M HN 0.546 nan 8.290 nan 0.000 0.424 354 I N 2.535 123.149 120.570 0.074 0.000 2.377 354 I HA 0.325 4.496 4.170 0.002 0.000 0.293 354 I C -0.009 176.207 176.117 0.164 0.000 0.987 354 I CA -0.798 60.564 61.300 0.103 0.000 1.185 354 I CB 1.467 39.534 38.000 0.111 0.000 1.341 354 I HN 0.579 nan 8.210 nan 0.000 0.455 355 N N 5.786 124.560 118.700 0.123 0.000 2.437 355 N HA 0.184 4.925 4.740 0.002 0.000 0.243 355 N C 0.475 175.970 175.510 -0.025 0.000 1.041 355 N CA -0.257 52.794 53.050 0.000 0.000 0.940 355 N CB 0.754 39.260 38.487 0.032 0.000 1.133 355 N HN 0.392 nan 8.380 nan 0.000 0.506 356 R N 1.680 122.146 120.500 -0.058 0.000 2.317 356 R HA 0.040 4.381 4.340 0.002 0.000 0.208 356 R C 0.044 176.347 176.300 0.006 0.000 0.914 356 R CA 0.015 56.153 56.100 0.062 0.000 1.060 356 R CB -0.021 30.326 30.300 0.080 0.000 1.015 356 R HN 0.646 nan 8.270 nan 0.000 0.498 357 Q N 1.660 121.390 119.800 -0.116 0.000 2.307 357 Q HA 0.021 4.362 4.340 0.002 0.000 0.259 357 Q C -0.506 175.471 176.000 -0.039 0.000 0.998 357 Q CA 0.256 56.003 55.803 -0.093 0.000 0.923 357 Q CB 0.610 29.246 28.738 -0.170 0.000 1.196 357 Q HN 0.147 nan 8.270 nan 0.000 0.416 358 E N 5.169 125.373 120.200 0.007 0.000 2.338 358 E HA 0.241 4.592 4.350 0.002 0.000 0.231 358 E C -0.520 176.081 176.600 0.002 0.000 1.231 358 E CA -0.032 56.378 56.400 0.016 0.000 1.490 358 E CB 0.240 29.989 29.700 0.083 0.000 1.360 358 E HN 0.526 nan 8.360 nan 0.000 0.435 359 I N -1.180 119.384 120.570 -0.011 0.000 2.908 359 I HA 0.474 4.645 4.170 0.002 0.000 0.300 359 I C -0.020 176.094 176.117 -0.006 0.000 1.385 359 I CA -0.087 61.210 61.300 -0.005 0.000 1.004 359 I CB 1.615 39.616 38.000 0.001 0.000 1.309 359 I HN 0.324 nan 8.210 nan 0.000 0.449 360 G N 3.464 112.265 108.800 0.002 0.000 2.542 360 G HA2 0.111 4.072 3.960 0.002 0.000 0.235 360 G HA3 0.111 4.072 3.960 0.002 0.000 0.235 360 G C -0.160 174.749 174.900 0.015 0.000 1.286 360 G CA -0.143 44.964 45.100 0.011 0.000 0.904 360 G HN 1.335 nan 8.290 nan 0.000 0.577 361 G N -0.632 108.187 108.800 0.032 0.000 3.175 361 G HA2 0.808 4.769 3.960 0.002 0.000 0.255 361 G HA3 0.808 4.769 3.960 0.002 0.000 0.255 361 G C -2.922 172.022 174.900 0.074 0.000 1.352 361 G CA -0.460 44.666 45.100 0.043 0.000 1.037 361 G HN 0.717 nan 8.290 nan 0.000 0.556 362 P HA 0.231 nan 4.420 nan 0.000 0.264 362 P C -0.490 176.968 177.300 0.264 0.000 1.193 362 P CA 0.248 63.448 63.100 0.167 0.000 0.763 362 P CB 0.576 32.371 31.700 0.157 0.000 0.810 363 R N 2.030 122.689 120.500 0.264 0.000 2.494 363 R HA 0.440 4.781 4.340 0.002 0.000 0.305 363 R C -0.121 176.291 176.300 0.188 0.000 0.959 363 R CA -0.565 55.700 56.100 0.274 0.000 0.864 363 R CB 1.047 31.518 30.300 0.284 0.000 1.159 363 R HN 0.541 nan 8.270 nan 0.000 0.446 364 S N 3.170 118.813 115.700 -0.095 0.000 2.548 364 S HA 0.167 4.638 4.470 0.002 0.000 0.277 364 S C -0.853 173.635 174.600 -0.187 0.000 1.315 364 S CA -0.381 57.547 58.200 -0.453 0.000 1.050 364 S CB 0.800 63.622 63.200 -0.630 0.000 0.918 364 S HN 0.581 nan 8.310 nan 0.000 0.497 365 Y N 1.968 121.985 120.300 -0.471 0.000 2.391 365 Y HA 0.518 5.068 4.550 0.001 0.000 0.341 365 Y C -0.678 174.988 175.900 -0.389 0.000 0.965 365 Y CA -0.417 57.283 58.100 -0.665 0.000 1.067 365 Y CB 2.046 39.802 38.460 -1.174 0.000 1.199 365 Y HN 0.833 nan 8.280 nan 0.000 0.450 366 T N 7.714 121.707 114.554 -0.934 0.000 2.807 366 T HA 0.591 4.942 4.350 0.002 0.000 0.279 366 T C -1.267 172.953 174.700 -0.801 0.000 0.993 366 T CA -0.512 61.205 62.100 -0.639 0.000 0.970 366 T CB 1.148 69.792 68.868 -0.374 0.000 0.950 366 T HN 0.647 nan 8.240 nan 0.000 0.441 367 I N 1.818 122.102 120.570 -0.477 0.000 2.686 367 I HA 0.694 4.865 4.170 0.002 0.000 0.295 367 I C -0.529 175.456 176.117 -0.221 0.000 1.114 367 I CA -1.182 59.919 61.300 -0.331 0.000 1.038 367 I CB 1.535 39.434 38.000 -0.168 0.000 1.238 367 I HN 0.754 nan 8.210 nan 0.000 0.420 368 A N 5.617 128.316 122.820 -0.203 0.000 2.454 368 A HA 0.309 4.630 4.320 0.002 0.000 0.260 368 A C 1.076 178.530 177.584 -0.216 0.000 1.106 368 A CA 0.044 51.957 52.037 -0.206 0.000 0.780 368 A CB 0.496 19.358 19.000 -0.230 0.000 1.044 368 A HN 0.977 nan 8.150 nan 0.000 0.498 369 V N 0.832 120.621 119.914 -0.209 0.000 2.759 369 V HA -0.094 4.027 4.120 0.002 0.000 0.256 369 V C 2.037 177.983 176.094 -0.247 0.000 1.080 369 V CA 2.100 64.284 62.300 -0.193 0.000 1.101 369 V CB -1.345 30.407 31.823 -0.119 0.000 0.698 369 V HN 0.993 nan 8.190 nan 0.000 0.477 370 A N 0.439 122.991 122.820 -0.447 0.000 2.121 370 A HA -0.056 4.266 4.320 0.002 0.000 0.218 370 A C 2.338 179.750 177.584 -0.288 0.000 1.154 370 A CA 1.790 53.439 52.037 -0.646 0.000 0.679 370 A CB -0.677 17.517 19.000 -1.344 0.000 0.795 370 A HN 0.597 nan 8.150 nan 0.000 0.458 371 S N -0.568 114.993 115.700 -0.232 0.000 2.496 371 S HA 0.208 4.679 4.470 0.002 0.000 0.224 371 S C 0.594 175.116 174.600 -0.130 0.000 0.996 371 S CA 0.052 58.166 58.200 -0.143 0.000 0.927 371 S CB -0.255 62.873 63.200 -0.120 0.000 0.774 371 S HN 0.477 nan 8.310 nan 0.000 0.524 372 L N 0.764 121.882 121.223 -0.175 0.000 2.357 372 L HA 0.508 4.849 4.340 0.002 0.000 0.273 372 L C 1.275 177.878 176.870 -0.446 0.000 1.080 372 L CA -0.431 54.260 54.840 -0.248 0.000 0.803 372 L CB 0.277 42.203 42.059 -0.223 0.000 1.174 372 L HN 0.286 nan 8.230 nan 0.000 0.443 373 G N 1.498 109.828 108.800 -0.784 0.000 2.356 373 G HA2 -0.347 3.614 3.960 0.002 0.000 0.296 373 G HA3 -0.347 3.614 3.960 0.002 0.000 0.296 373 G C 0.581 175.021 174.900 -0.767 0.000 1.022 373 G CA 0.753 44.861 45.100 -1.653 0.000 0.961 373 G HN 0.837 nan 8.290 nan 0.000 0.510 374 K N -2.546 117.699 120.400 -0.258 0.000 3.088 374 K HA -0.236 4.086 4.320 0.002 0.000 0.273 374 K C 1.725 178.310 176.600 -0.024 0.000 1.111 374 K CA 1.304 57.560 56.287 -0.053 0.000 0.803 374 K CB -1.628 30.909 32.500 0.062 0.000 1.226 374 K HN 2.233 nan 8.250 nan 0.000 0.485 375 G N -0.677 108.100 108.800 -0.039 0.000 2.162 375 G HA2 -0.372 3.589 3.960 0.002 0.000 0.260 375 G HA3 -0.372 3.589 3.960 0.002 0.000 0.260 375 G C 0.563 175.596 174.900 0.222 0.000 0.976 375 G CA 0.778 45.987 45.100 0.181 0.000 0.655 375 G HN 0.793 nan 8.290 nan 0.000 0.533 376 V N -3.226 116.693 119.914 0.009 0.000 3.523 376 V HA 0.684 4.805 4.120 0.002 0.000 0.255 376 V C 2.621 178.734 176.094 0.031 0.000 1.226 376 V CA 1.275 63.592 62.300 0.028 0.000 1.092 376 V CB -0.261 31.607 31.823 0.076 0.000 0.817 376 V HN 1.262 nan 8.190 nan 0.000 0.458 377 A N 0.243 122.967 122.820 -0.159 0.000 1.892 377 A HA -0.221 4.100 4.320 0.002 0.000 0.218 377 A C 1.870 179.523 177.584 0.116 0.000 1.188 377 A CA 2.470 54.470 52.037 -0.062 0.000 0.631 377 A CB -1.128 17.666 19.000 -0.343 0.000 0.822 377 A HN 0.738 nan 8.150 nan 0.000 0.447 378 c N -0.133 118.563 118.600 0.160 0.000 2.638 378 c HA 0.368 4.939 4.570 0.002 0.000 0.282 378 c C 0.324 174.647 174.090 0.388 0.000 1.473 378 c CA -0.891 55.590 56.329 0.254 0.000 1.781 378 c CB -1.705 40.925 42.510 0.199 0.000 2.780 378 c HN 0.515 nan 8.230 nan 0.000 0.531 379 N N 2.083 120.914 118.700 0.219 0.000 2.444 379 N HA 0.305 5.046 4.740 0.002 0.000 0.262 379 N C -1.420 174.076 175.510 -0.024 0.000 0.974 379 N CA -1.754 51.258 53.050 -0.064 0.000 0.933 379 N CB 1.969 40.171 38.487 -0.474 0.000 1.137 379 N HN 0.122 nan 8.380 nan 0.000 0.498 380 P HA 0.188 nan 4.420 nan 0.000 0.235 380 P C -0.586 176.813 177.300 0.166 0.000 1.177 380 P CA 0.389 63.510 63.100 0.034 0.000 0.785 380 P CB 0.612 32.321 31.700 0.015 0.000 0.885 381 A N -0.739 122.195 122.820 0.190 0.000 2.601 381 A HA 0.613 4.935 4.320 0.002 0.000 0.291 381 A C -1.156 176.596 177.584 0.280 0.000 1.075 381 A CA -0.343 51.846 52.037 0.254 0.000 0.671 381 A CB 0.865 20.009 19.000 0.240 0.000 1.277 381 A HN 0.259 nan 8.150 nan 0.000 0.417 382 c N -1.423 117.369 118.600 0.320 0.000 2.898 382 c HA 0.876 5.447 4.570 0.002 0.000 0.304 382 c C -0.706 173.590 174.090 0.344 0.000 1.237 382 c CA -1.047 55.465 56.329 0.304 0.000 1.529 382 c CB 0.538 43.170 42.510 0.203 0.000 2.021 382 c HN 1.053 nan 8.230 nan 0.000 0.474 383 F N 2.140 122.165 119.950 0.125 0.000 2.410 383 F HA 0.767 5.295 4.527 0.002 0.000 0.349 383 F C -0.150 175.635 175.800 -0.024 0.000 1.117 383 F CA -0.835 57.103 58.000 -0.103 0.000 1.104 383 F CB 0.654 39.431 39.000 -0.372 0.000 1.122 383 F HN 0.567 nan 8.300 nan 0.000 0.483 384 I N 5.329 125.634 120.570 -0.441 0.000 2.378 384 I HA 0.310 4.481 4.170 0.002 0.000 0.291 384 I C -0.584 175.394 176.117 -0.231 0.000 0.992 384 I CA -0.455 60.701 61.300 -0.239 0.000 1.154 384 I CB 1.833 39.638 38.000 -0.325 0.000 1.315 384 I HN 0.494 nan 8.210 nan 0.000 0.448 385 T N 5.359 119.915 114.554 0.004 0.000 2.792 385 T HA 0.237 4.588 4.350 0.002 0.000 0.280 385 T C -0.440 174.278 174.700 0.030 0.000 0.990 385 T CA -0.519 61.623 62.100 0.070 0.000 0.960 385 T CB 1.630 70.599 68.868 0.168 0.000 0.939 385 T HN 0.532 nan 8.240 nan 0.000 0.439 386 Q N 3.233 123.047 119.800 0.023 0.000 2.286 386 Q HA 0.371 4.712 4.340 0.002 0.000 0.257 386 Q C 0.031 176.054 176.000 0.039 0.000 0.941 386 Q CA -0.338 55.479 55.803 0.023 0.000 0.912 386 Q CB 0.579 29.330 28.738 0.022 0.000 1.192 386 Q HN 0.704 nan 8.270 nan 0.000 0.410 387 L N 3.408 124.652 121.223 0.035 0.000 2.467 387 L HA 0.291 4.633 4.340 0.002 0.000 0.213 387 L C 0.087 176.981 176.870 0.040 0.000 1.053 387 L CA 0.243 55.107 54.840 0.039 0.000 0.847 387 L CB 0.423 42.502 42.059 0.034 0.000 1.075 387 L HN 0.528 nan 8.230 nan 0.000 0.479 388 L N -0.141 121.100 121.223 0.031 0.000 2.388 388 L HA 0.350 4.691 4.340 0.002 0.000 0.264 388 L C -1.844 175.043 176.870 0.029 0.000 0.998 388 L CA -1.504 53.353 54.840 0.029 0.000 0.817 388 L CB 2.613 44.669 42.059 -0.006 0.000 1.338 388 L HN -0.310 nan 8.230 nan 0.000 0.414 389 P HA -0.041 nan 4.420 nan 0.000 0.229 389 P C -0.016 177.362 177.300 0.130 0.000 1.160 389 P CA 0.735 63.886 63.100 0.086 0.000 0.777 389 P CB 0.333 32.104 31.700 0.118 0.000 0.814 390 V N -3.809 116.161 119.914 0.094 0.000 2.962 390 V HA 0.525 4.646 4.120 0.002 0.000 0.313 390 V C -0.324 175.808 176.094 0.063 0.000 1.099 390 V CA -1.814 60.536 62.300 0.083 0.000 0.971 390 V CB 2.353 34.219 31.823 0.071 0.000 1.028 390 V HN -0.260 nan 8.190 nan 0.000 0.430 391 K N 2.471 122.906 120.400 0.057 0.000 2.312 391 K HA 0.578 4.899 4.320 0.002 0.000 0.287 391 K C -0.393 176.238 176.600 0.051 0.000 1.062 391 K CA -0.397 55.921 56.287 0.052 0.000 0.934 391 K CB 0.627 33.156 32.500 0.048 0.000 1.027 391 K HN 0.870 nan 8.250 nan 0.000 0.478 392 R N 3.657 124.189 120.500 0.054 0.000 2.522 392 R HA 0.146 4.487 4.340 0.002 0.000 0.273 392 R C -1.232 175.108 176.300 0.067 0.000 1.133 392 R CA -0.701 55.433 56.100 0.057 0.000 0.969 392 R CB 1.164 31.492 30.300 0.047 0.000 1.235 392 R HN 0.525 nan 8.270 nan 0.000 0.433 393 K N 4.220 124.679 120.400 0.099 0.000 2.368 393 K HA 0.132 4.453 4.320 0.002 0.000 0.282 393 K C 0.693 177.307 176.600 0.024 0.000 1.035 393 K CA 0.054 56.426 56.287 0.142 0.000 0.973 393 K CB 0.879 33.557 32.500 0.296 0.000 0.957 393 K HN 0.502 nan 8.250 nan 0.000 0.474 394 L N 1.548 122.698 121.223 -0.123 0.000 2.408 394 L HA 0.181 4.522 4.340 0.002 0.000 0.215 394 L C 1.049 177.817 176.870 -0.170 0.000 1.081 394 L CA 0.244 55.034 54.840 -0.082 0.000 0.840 394 L CB 0.038 42.091 42.059 -0.009 0.000 1.002 394 L HN 1.025 nan 8.230 nan 0.000 0.468 395 G N -0.360 108.037 108.800 -0.671 0.000 2.343 395 G HA2 -0.109 3.852 3.960 0.002 0.000 0.562 395 G HA3 -0.109 3.852 3.960 0.002 0.000 0.562 395 G C -1.126 173.267 174.900 -0.845 0.000 1.269 395 G CA -0.982 43.685 45.100 -0.721 0.000 1.011 395 G HN -0.145 nan 8.290 nan 0.000 0.498 396 F N 0.205 120.025 119.950 -0.216 0.000 2.396 396 F HA 0.677 5.205 4.527 0.002 0.000 0.343 396 F C 0.144 175.845 175.800 -0.164 0.000 1.104 396 F CA 0.108 58.104 58.000 -0.007 0.000 1.161 396 F CB 1.231 40.300 39.000 0.115 0.000 1.146 396 F HN 0.369 nan 8.300 nan 0.000 0.522 397 Y N 1.121 121.512 120.300 0.152 0.000 2.326 397 Y HA 0.357 4.908 4.550 0.002 0.000 0.329 397 Y C -0.189 175.786 175.900 0.124 0.000 0.973 397 Y CA -1.397 56.751 58.100 0.081 0.000 1.162 397 Y CB 1.094 39.555 38.460 0.002 0.000 1.147 397 Y HN 0.540 nan 8.280 nan 0.000 0.456 398 E N 1.053 121.371 120.200 0.197 0.000 2.408 398 E HA -0.075 4.276 4.350 0.002 0.000 0.259 398 E C 0.257 176.996 176.600 0.231 0.000 1.110 398 E CA -0.306 56.211 56.400 0.194 0.000 0.929 398 E CB 0.581 30.359 29.700 0.130 0.000 0.971 398 E HN 0.754 nan 8.360 nan 0.000 0.438 399 W N 1.727 123.063 121.300 0.060 0.000 2.331 399 W HA -0.203 4.458 4.660 0.002 0.000 0.291 399 W C 1.727 178.260 176.519 0.023 0.000 1.214 399 W CA 2.227 59.593 57.345 0.035 0.000 1.228 399 W CB -0.317 29.155 29.460 0.021 0.000 1.135 399 W HN 0.662 nan 8.180 nan 0.000 0.537 400 T N -2.178 112.417 114.554 0.068 0.000 3.129 400 T HA 0.124 4.475 4.350 0.002 0.000 0.251 400 T C 1.031 175.681 174.700 -0.084 0.000 1.117 400 T CA 0.320 62.372 62.100 -0.080 0.000 1.034 400 T CB -0.714 68.173 68.868 0.031 0.000 0.968 400 T HN 0.070 nan 8.240 nan 0.000 0.526 401 S N 1.052 116.737 115.700 -0.025 0.000 2.669 401 S HA 0.574 5.045 4.470 0.002 0.000 0.270 401 S C -0.130 174.465 174.600 -0.009 0.000 1.225 401 S CA -1.113 57.096 58.200 0.015 0.000 0.991 401 S CB 1.082 64.341 63.200 0.099 0.000 0.987 401 S HN 0.420 nan 8.310 nan 0.000 0.552 402 R N 0.077 120.587 120.500 0.018 0.000 2.711 402 R HA 0.584 4.925 4.340 0.002 0.000 0.284 402 R C -1.278 175.054 176.300 0.053 0.000 0.968 402 R CA -0.881 55.202 56.100 -0.028 0.000 0.924 402 R CB 1.431 31.683 30.300 -0.080 0.000 1.162 402 R HN 0.637 nan 8.270 nan 0.000 0.465 403 L N 1.881 123.066 121.223 -0.063 0.000 2.296 403 L HA 0.477 4.818 4.340 0.002 0.000 0.286 403 L C -0.522 176.282 176.870 -0.109 0.000 1.023 403 L CA -0.297 54.486 54.840 -0.096 0.000 0.812 403 L CB 1.265 43.116 42.059 -0.346 0.000 1.223 403 L HN 0.538 nan 8.230 nan 0.000 0.421 404 R N 3.396 123.870 120.500 -0.044 0.000 2.387 404 R HA 0.751 5.092 4.340 0.002 0.000 0.314 404 R C -1.192 175.088 176.300 -0.033 0.000 0.958 404 R CA -0.267 55.786 56.100 -0.077 0.000 0.846 404 R CB 1.394 31.665 30.300 -0.049 0.000 1.147 404 R HN 0.825 nan 8.270 nan 0.000 0.447 405 S N 1.732 117.397 115.700 -0.060 0.000 2.548 405 S HA 0.360 4.831 4.470 0.002 0.000 0.286 405 S C -1.571 173.005 174.600 -0.040 0.000 1.098 405 S CA -0.676 57.527 58.200 0.005 0.000 0.930 405 S CB 1.358 64.570 63.200 0.021 0.000 1.070 405 S HN 0.622 nan 8.310 nan 0.000 0.480 406 H N 1.035 120.138 119.070 0.055 0.000 2.488 406 H HA 0.606 5.162 4.556 0.001 0.000 0.322 406 H C -0.694 174.690 175.328 0.093 0.000 1.078 406 H CA -0.176 55.922 56.048 0.083 0.000 1.260 406 H CB 0.664 30.466 29.762 0.066 0.000 1.425 406 H HN 0.359 nan 8.280 nan 0.000 0.471 407 I N 3.055 123.759 120.570 0.225 0.000 2.466 407 I HA 0.195 4.366 4.170 0.002 0.000 0.289 407 I C -0.380 175.827 176.117 0.151 0.000 1.026 407 I CA -1.048 60.358 61.300 0.178 0.000 1.078 407 I CB 1.530 39.652 38.000 0.203 0.000 1.249 407 I HN 0.561 nan 8.210 nan 0.000 0.429 408 N N 6.526 125.278 118.700 0.087 0.000 2.441 408 N HA 0.149 4.890 4.740 0.002 0.000 0.251 408 N C -2.483 173.023 175.510 -0.008 0.000 1.242 408 N CA -1.365 51.708 53.050 0.039 0.000 0.898 408 N CB 0.014 38.508 38.487 0.011 0.000 1.100 408 N HN 0.243 nan 8.380 nan 0.000 0.443 409 P HA -0.035 nan 4.420 nan 0.000 0.261 409 P C 0.507 177.698 177.300 -0.182 0.000 1.183 409 P CA 0.800 63.851 63.100 -0.082 0.000 0.761 409 P CB 0.127 31.786 31.700 -0.069 0.000 0.785 410 T N -0.802 113.623 114.554 -0.215 0.000 7.578 410 T HA -0.189 4.162 4.350 0.002 0.000 0.299 410 T C 0.672 175.104 174.700 -0.448 0.000 2.097 410 T CA 0.996 62.793 62.100 -0.506 0.000 3.248 410 T CB -2.324 65.855 68.868 -1.149 0.000 2.014 410 T HN 0.651 nan 8.240 nan 0.000 1.198 411 G N -0.457 108.210 108.800 -0.220 0.000 2.522 411 G HA2 0.603 4.564 3.960 0.002 0.000 0.304 411 G HA3 0.603 4.564 3.960 0.002 0.000 0.304 411 G C -0.623 174.236 174.900 -0.068 0.000 1.210 411 G CA -0.013 44.992 45.100 -0.157 0.000 0.960 411 G HN 0.640 nan 8.290 nan 0.000 0.497 412 T N -0.565 113.949 114.554 -0.066 0.000 2.916 412 T HA 0.428 4.779 4.350 0.002 0.000 0.298 412 T C -0.688 174.001 174.700 -0.019 0.000 1.031 412 T CA -0.296 61.786 62.100 -0.031 0.000 0.993 412 T CB 1.956 70.791 68.868 -0.054 0.000 1.045 412 T HN 0.317 nan 8.240 nan 0.000 0.454 413 V N 3.850 123.768 119.914 0.006 0.000 2.370 413 V HA 0.485 4.606 4.120 0.002 0.000 0.279 413 V C -0.433 175.664 176.094 0.005 0.000 1.029 413 V CA -0.690 61.617 62.300 0.012 0.000 0.870 413 V CB 1.218 33.057 31.823 0.028 0.000 0.984 413 V HN 0.666 nan 8.190 nan 0.000 0.451 414 L N 7.464 128.689 121.223 0.003 0.000 2.296 414 L HA 0.663 5.004 4.340 0.002 0.000 0.286 414 L C -0.690 176.188 176.870 0.014 0.000 1.023 414 L CA 0.251 55.096 54.840 0.007 0.000 0.812 414 L CB 1.126 43.186 42.059 0.002 0.000 1.223 414 L HN 0.514 nan 8.230 nan 0.000 0.421 415 L N 4.178 125.411 121.223 0.017 0.000 2.341 415 L HA 0.615 4.956 4.340 0.002 0.000 0.267 415 L C -0.604 176.290 176.870 0.040 0.000 1.009 415 L CA -0.708 54.140 54.840 0.013 0.000 0.819 415 L CB 1.955 44.001 42.059 -0.020 0.000 1.323 415 L HN 0.593 nan 8.230 nan 0.000 0.425 416 Q N 1.699 121.529 119.800 0.049 0.000 2.333 416 Q HA 0.595 4.936 4.340 0.002 0.000 0.267 416 Q C -1.744 174.314 176.000 0.097 0.000 1.012 416 Q CA -0.766 55.086 55.803 0.082 0.000 0.824 416 Q CB 1.906 30.691 28.738 0.078 0.000 1.290 416 Q HN 0.410 nan 8.270 nan 0.000 0.449 417 L N 3.500 124.806 121.223 0.139 0.000 2.307 417 L HA 0.443 4.784 4.340 0.002 0.000 0.284 417 L C -0.622 176.370 176.870 0.204 0.000 1.023 417 L CA -0.191 54.741 54.840 0.153 0.000 0.810 417 L CB 1.761 43.913 42.059 0.155 0.000 1.231 417 L HN 0.585 nan 8.230 nan 0.000 0.423 418 E N 2.692 123.018 120.200 0.210 0.000 2.165 418 E HA 0.223 4.574 4.350 0.002 0.000 0.266 418 E C -0.780 175.961 176.600 0.235 0.000 0.889 418 E CA -0.567 55.959 56.400 0.210 0.000 0.756 418 E CB 2.003 31.813 29.700 0.184 0.000 1.131 418 E HN 0.419 nan 8.360 nan 0.000 0.411 419 N N 1.768 120.603 118.700 0.225 0.000 2.483 419 N HA -0.034 4.707 4.740 0.002 0.000 0.264 419 N C 1.046 176.679 175.510 0.205 0.000 1.197 419 N CA 0.418 53.598 53.050 0.216 0.000 0.927 419 N CB 1.001 39.609 38.487 0.202 0.000 1.065 419 N HN 0.423 nan 8.380 nan 0.000 0.461 420 T N 1.549 116.239 114.554 0.227 0.000 2.962 420 T HA -0.091 4.260 4.350 0.002 0.000 0.270 420 T C 2.068 176.852 174.700 0.139 0.000 1.088 420 T CA 0.657 62.892 62.100 0.225 0.000 1.127 420 T CB 0.050 69.064 68.868 0.243 0.000 0.883 420 T HN 0.451 nan 8.240 nan 0.000 0.493 421 M N 0.835 120.502 119.600 0.112 0.000 2.086 421 M HA -0.075 4.406 4.480 0.002 0.000 0.261 421 M C 2.569 178.915 176.300 0.075 0.000 1.067 421 M CA 1.709 57.054 55.300 0.076 0.000 1.116 421 M CB -0.942 31.695 32.600 0.062 0.000 1.348 421 M HN 0.333 nan 8.290 nan 0.000 0.407 422 Q N 0.174 120.029 119.800 0.092 0.000 2.167 422 Q HA -0.040 4.301 4.340 0.002 0.000 0.202 422 Q C 1.899 177.944 176.000 0.075 0.000 0.970 422 Q CA 1.534 57.385 55.803 0.080 0.000 0.855 422 Q CB -0.132 28.661 28.738 0.092 0.000 0.911 422 Q HN 0.473 nan 8.270 nan 0.000 0.438 423 M N -0.772 118.886 119.600 0.097 0.000 2.175 423 M HA -0.128 4.353 4.480 0.002 0.000 0.264 423 M C 2.162 178.503 176.300 0.067 0.000 1.063 423 M CA 1.642 56.996 55.300 0.090 0.000 1.119 423 M CB -0.178 32.506 32.600 0.141 0.000 1.377 423 M HN 0.282 nan 8.290 nan 0.000 0.415 424 S N 0.217 115.956 115.700 0.065 0.000 2.428 424 S HA 0.066 4.537 4.470 0.002 0.000 0.230 424 S C 0.937 175.556 174.600 0.031 0.000 1.014 424 S CA 0.142 58.367 58.200 0.042 0.000 0.957 424 S CB -0.662 62.558 63.200 0.033 0.000 0.784 424 S HN 0.289 nan 8.310 nan 0.000 0.499 425 L N 0.000 121.244 121.223 0.035 0.000 2.949 425 L HA 0.000 4.341 4.340 0.002 0.000 0.249 425 L CA 0.000 54.856 54.840 0.027 0.000 0.813 425 L CB 0.000 42.077 42.059 0.030 0.000 0.961 425 L HN 0.000 nan 8.230 nan 0.000 0.502