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 2i6s_1_A DATA FIRST_RESID 223 DATA SEQUENCE SKIQIQRSGH LNLYLLLDCS QSVSENDFLI FKESASLMVD RIFSFEINVS DATA SEQUENCE VAIITFASEP KVLMSVLNDN SRDMTEVISS LENANYKDHE NGTGTNTYAA DATA SEQUENCE LNSVYLMMNN QMRLLGMETM AWQEIRHAII LLTDGKSNMG GSPKTAVDHI DATA SEQUENCE REILNINQKR NDYLDIYAIG VGXXXVDWRE LNELGXXXXX XRHAFILQDT DATA SEQUENCE KALHQVFEHM LDVSKLTDTI cGVGNMSANA SDQERTPWHV TIKPKSQETc DATA SEQUENCE RGALISDQWV LTAAHcFRDG NDHSLWRVNV GDPKSQWGKE FLIEKAVISP DATA SEQUENCE GFDVFAKKNQ GILEFYGDDI ALLKLAQKVK MSTHARPIcL PcTMEANLAL DATA SEQUENCE RRPQGSTcRD HENELLNKQS VPAHFVALNG SKLNINLKMG VEWTScAEVV DATA SEQUENCE SQEKTMFPNL TDVREVVTDQ FLcSGTQEDE SPcKGESGGA VFLERRFRFF DATA SEQUENCE QVGLVSWGLY NPcLGSADXX XXKRAPRSKV PPPRDFHINL FRMQPWLRQH DATA SEQUENCE LGDVLNFLPL 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 223 S HA 0.000 nan 4.470 nan 0.000 0.327 223 S C 0.000 174.745 174.600 0.241 0.000 1.055 223 S CA 0.000 58.386 58.200 0.310 0.000 1.107 223 S CB 0.000 63.298 63.200 0.163 0.000 0.593 224 K N 0.908 121.504 120.400 0.327 0.000 6.750 224 K HA -0.119 4.202 4.320 0.002 0.000 0.600 224 K C -1.070 175.567 176.600 0.062 0.000 2.563 224 K CA 0.288 56.668 56.287 0.154 0.000 2.004 224 K CB -0.481 32.041 32.500 0.037 0.000 2.501 224 K HN 0.626 nan 8.250 nan 0.000 0.183 225 I N 3.007 123.546 120.570 -0.050 0.000 2.474 225 I HA 0.048 4.219 4.170 0.002 0.000 0.287 225 I C 0.738 176.742 176.117 -0.189 0.000 1.048 225 I CA -0.209 61.023 61.300 -0.112 0.000 1.383 225 I CB 0.989 38.882 38.000 -0.178 0.000 1.412 225 I HN 0.332 nan 8.210 nan 0.000 0.531 226 Q N 5.490 125.181 119.800 -0.181 0.000 2.279 226 Q HA 0.402 4.744 4.340 0.002 0.000 0.256 226 Q C -0.884 174.959 176.000 -0.262 0.000 0.937 226 Q CA -0.385 55.291 55.803 -0.210 0.000 0.933 226 Q CB 1.528 30.150 28.738 -0.192 0.000 1.189 226 Q HN 0.412 nan 8.270 nan 0.000 0.417 227 I N 4.396 124.780 120.570 -0.310 0.000 2.328 227 I HA 0.233 4.404 4.170 0.002 0.000 0.287 227 I C -0.057 175.915 176.117 -0.243 0.000 1.012 227 I CA -0.177 60.905 61.300 -0.362 0.000 1.195 227 I CB 0.435 38.043 38.000 -0.652 0.000 1.350 227 I HN 0.720 nan 8.210 nan 0.000 0.464 228 Q N 5.645 125.335 119.800 -0.184 0.000 2.575 228 Q HA 0.544 4.885 4.340 0.002 0.000 0.290 228 Q C -0.496 175.451 176.000 -0.089 0.000 0.963 228 Q CA -0.940 54.791 55.803 -0.119 0.000 0.783 228 Q CB 1.921 30.592 28.738 -0.112 0.000 1.467 228 Q HN 0.294 nan 8.270 nan 0.000 0.402 229 R N 0.193 120.661 120.500 -0.053 0.000 2.236 229 R HA 0.157 4.498 4.340 0.002 0.000 0.208 229 R C 0.017 176.300 176.300 -0.028 0.000 1.036 229 R CA 0.350 56.431 56.100 -0.031 0.000 1.001 229 R CB 0.034 30.328 30.300 -0.010 0.000 0.896 229 R HN 0.615 nan 8.270 nan 0.000 0.464 230 S N 0.451 116.128 115.700 -0.038 0.000 2.499 230 S HA 0.484 4.955 4.470 0.002 0.000 0.275 230 S C 0.892 175.477 174.600 -0.025 0.000 1.257 230 S CA 0.095 58.281 58.200 -0.023 0.000 1.050 230 S CB 1.507 64.693 63.200 -0.024 0.000 0.937 230 S HN 0.561 nan 8.310 nan 0.000 0.490 231 G N 2.155 110.961 108.800 0.009 0.000 2.512 231 G HA2 -0.206 3.755 3.960 0.002 0.000 0.254 231 G HA3 -0.206 3.755 3.960 0.002 0.000 0.254 231 G C -0.528 174.406 174.900 0.055 0.000 1.199 231 G CA 0.224 45.344 45.100 0.034 0.000 0.941 231 G HN 1.016 nan 8.290 nan 0.000 0.569 232 H N -1.721 117.299 119.070 -0.084 0.000 2.961 232 H HA 0.694 5.251 4.556 0.002 0.000 0.371 232 H C -1.202 174.025 175.328 -0.169 0.000 1.190 232 H CA -0.563 55.417 56.048 -0.113 0.000 1.138 232 H CB 1.715 31.416 29.762 -0.101 0.000 1.816 232 H HN 0.888 nan 8.280 nan 0.000 0.551 233 L N 3.315 124.255 121.223 -0.471 0.000 2.319 233 L HA 0.477 4.818 4.340 0.002 0.000 0.281 233 L C -1.262 175.452 176.870 -0.260 0.000 1.005 233 L CA -0.515 54.132 54.840 -0.321 0.000 0.828 233 L CB 0.984 42.849 42.059 -0.323 0.000 1.227 233 L HN 0.616 nan 8.230 nan 0.000 0.415 234 N N 4.589 123.154 118.700 -0.224 0.000 2.439 234 N HA 0.425 5.166 4.740 0.002 0.000 0.249 234 N C -1.115 174.155 175.510 -0.399 0.000 1.003 234 N CA -0.148 52.714 53.050 -0.313 0.000 0.942 234 N CB 1.244 39.543 38.487 -0.313 0.000 1.115 234 N HN 0.529 nan 8.380 nan 0.000 0.505 235 L N 4.020 125.007 121.223 -0.393 0.000 2.282 235 L HA 0.463 4.804 4.340 0.002 0.000 0.288 235 L C -1.464 175.219 176.870 -0.312 0.000 1.033 235 L CA -0.576 54.130 54.840 -0.224 0.000 0.807 235 L CB 0.267 42.272 42.059 -0.090 0.000 1.209 235 L HN 0.445 nan 8.230 nan 0.000 0.423 236 Y N 5.640 126.006 120.300 0.111 0.000 2.328 236 Y HA 0.518 5.069 4.550 0.002 0.000 0.333 236 Y C -0.531 175.432 175.900 0.105 0.000 0.958 236 Y CA -0.797 57.370 58.100 0.111 0.000 1.167 236 Y CB 1.156 39.683 38.460 0.112 0.000 1.151 236 Y HN 0.337 nan 8.280 nan 0.000 0.470 237 L N 5.639 126.994 121.223 0.220 0.000 2.264 237 L HA 0.404 4.745 4.340 0.002 0.000 0.287 237 L C -1.077 175.904 176.870 0.184 0.000 1.039 237 L CA -0.624 54.318 54.840 0.169 0.000 0.829 237 L CB 0.682 42.810 42.059 0.115 0.000 1.211 237 L HN 0.488 nan 8.230 nan 0.000 0.427 238 L N 5.061 126.394 121.223 0.184 0.000 2.272 238 L HA 0.452 4.793 4.340 0.002 0.000 0.289 238 L C -0.510 176.549 176.870 0.315 0.000 1.032 238 L CA -0.072 54.919 54.840 0.251 0.000 0.810 238 L CB 1.498 43.631 42.059 0.124 0.000 1.205 238 L HN 0.370 nan 8.230 nan 0.000 0.422 239 L N 3.373 124.793 121.223 0.329 0.000 2.333 239 L HA 0.433 4.774 4.340 0.002 0.000 0.280 239 L C -0.096 176.632 176.870 -0.236 0.000 1.004 239 L CA -0.318 54.574 54.840 0.088 0.000 0.820 239 L CB 1.466 43.656 42.059 0.219 0.000 1.247 239 L HN 0.419 nan 8.230 nan 0.000 0.416 240 D N 1.415 121.532 120.400 -0.471 0.000 2.389 240 D HA 0.119 4.760 4.640 0.002 0.000 0.247 240 D C -0.173 175.951 176.300 -0.294 0.000 1.128 240 D CA 0.111 53.658 54.000 -0.755 0.000 0.884 240 D CB 1.332 41.906 40.800 -0.376 0.000 1.194 240 D HN 0.581 nan 8.370 nan 0.000 0.441 241 C N 2.481 121.486 119.300 -0.491 0.000 3.512 241 C HA 0.151 4.612 4.460 0.002 0.000 0.276 241 C C 0.836 175.672 174.990 -0.257 0.000 1.592 241 C CA -0.128 58.691 59.018 -0.333 0.000 1.803 241 C CB -1.322 26.047 27.740 -0.619 0.000 2.996 241 C HN 0.682 nan 8.230 nan 0.000 0.590 242 S N 0.371 115.959 115.700 -0.187 0.000 2.606 242 S HA 0.088 4.559 4.470 0.002 0.000 0.257 242 S C 1.031 175.655 174.600 0.039 0.000 1.327 242 S CA 0.288 58.435 58.200 -0.087 0.000 0.984 242 S CB 0.525 63.692 63.200 -0.055 0.000 0.941 242 S HN 0.396 nan 8.310 nan 0.000 0.576 243 Q N 0.950 120.774 119.800 0.040 0.000 2.135 243 Q HA -0.117 4.224 4.340 0.002 0.000 0.204 243 Q C 2.286 178.346 176.000 0.099 0.000 0.981 243 Q CA 2.121 57.975 55.803 0.086 0.000 0.856 243 Q CB -1.018 27.751 28.738 0.052 0.000 0.902 243 Q HN 0.854 nan 8.270 nan 0.000 0.425 244 S N -1.404 114.342 115.700 0.076 0.000 2.380 244 S HA -0.112 4.359 4.470 0.002 0.000 0.229 244 S C 0.393 175.057 174.600 0.106 0.000 1.043 244 S CA 1.051 59.300 58.200 0.080 0.000 1.038 244 S CB -0.178 63.066 63.200 0.074 0.000 0.872 244 S HN 0.206 nan 8.310 nan 0.000 0.456 245 V N 3.360 123.362 119.914 0.148 0.000 2.385 245 V HA 0.355 4.476 4.120 0.002 0.000 0.269 245 V C 0.533 176.705 176.094 0.129 0.000 1.043 245 V CA -0.240 62.172 62.300 0.186 0.000 0.906 245 V CB 0.678 32.692 31.823 0.318 0.000 0.995 245 V HN 0.604 nan 8.190 nan 0.000 0.467 246 S N 2.921 118.627 115.700 0.010 0.000 2.600 246 S HA 0.143 4.614 4.470 0.002 0.000 0.265 246 S C 1.079 175.461 174.600 -0.362 0.000 1.325 246 S CA 0.013 58.143 58.200 -0.117 0.000 1.002 246 S CB 0.987 64.139 63.200 -0.080 0.000 0.921 246 S HN 0.804 nan 8.310 nan 0.000 0.554 247 E N 1.153 121.013 120.200 -0.568 0.000 2.153 247 E HA -0.194 4.157 4.350 0.002 0.000 0.194 247 E C 1.696 178.130 176.600 -0.277 0.000 0.988 247 E CA 1.335 57.294 56.400 -0.736 0.000 0.811 247 E CB -0.301 29.096 29.700 -0.505 0.000 0.746 247 E HN 0.830 nan 8.360 nan 0.000 0.466 248 N N 0.011 118.598 118.700 -0.189 0.000 2.244 248 N HA -0.120 4.621 4.740 0.002 0.000 0.183 248 N C 1.220 176.634 175.510 -0.159 0.000 1.016 248 N CA 1.080 54.051 53.050 -0.131 0.000 0.866 248 N CB 0.195 38.621 38.487 -0.102 0.000 0.980 248 N HN 0.149 nan 8.380 nan 0.000 0.430 249 D N 0.020 120.311 120.400 -0.182 0.000 2.123 249 D HA -0.133 4.508 4.640 0.002 0.000 0.200 249 D C 1.521 177.592 176.300 -0.383 0.000 0.976 249 D CA 0.664 54.484 54.000 -0.301 0.000 0.831 249 D CB -0.212 40.458 40.800 -0.218 0.000 0.974 249 D HN 0.231 nan 8.370 nan 0.000 0.469 250 F N 1.609 121.441 119.950 -0.197 0.000 2.234 250 F HA -0.066 4.463 4.527 0.002 0.000 0.299 250 F C 2.060 177.887 175.800 0.044 0.000 1.087 250 F CA 0.778 58.833 58.000 0.092 0.000 1.340 250 F CB -0.223 38.888 39.000 0.185 0.000 1.031 250 F HN -0.144 nan 8.300 nan 0.000 0.500 251 L N 0.538 121.682 121.223 -0.132 0.000 2.093 251 L HA -0.180 4.161 4.340 0.002 0.000 0.208 251 L C 2.467 179.210 176.870 -0.212 0.000 1.085 251 L CA 1.564 56.294 54.840 -0.184 0.000 0.755 251 L CB -0.753 41.257 42.059 -0.083 0.000 0.904 251 L HN 0.344 nan 8.230 nan 0.000 0.435 252 I N -5.042 115.382 120.570 -0.243 0.000 2.761 252 I HA -0.133 4.038 4.170 0.002 0.000 0.261 252 I C 2.141 178.154 176.117 -0.174 0.000 1.198 252 I CA 0.852 62.020 61.300 -0.220 0.000 1.482 252 I CB -0.326 37.529 38.000 -0.241 0.000 1.100 252 I HN -0.057 nan 8.210 nan 0.000 0.445 253 F N 2.278 122.139 119.950 -0.148 0.000 2.146 253 F HA -0.014 4.514 4.527 0.002 0.000 0.298 253 F C 2.495 178.161 175.800 -0.223 0.000 1.096 253 F CA 1.119 59.029 58.000 -0.150 0.000 1.275 253 F CB -0.812 38.116 39.000 -0.121 0.000 1.008 253 F HN -0.019 nan 8.300 nan 0.000 0.480 254 K N 0.049 120.329 120.400 -0.199 0.000 2.032 254 K HA -0.227 4.094 4.320 0.002 0.000 0.209 254 K C 2.102 178.644 176.600 -0.098 0.000 1.048 254 K CA 1.705 57.864 56.287 -0.215 0.000 0.927 254 K CB -0.307 32.007 32.500 -0.311 0.000 0.712 254 K HN 0.268 nan 8.250 nan 0.000 0.441 255 E N 0.221 120.368 120.200 -0.089 0.000 2.106 255 E HA -0.122 4.229 4.350 0.002 0.000 0.192 255 E C 1.775 178.354 176.600 -0.035 0.000 0.984 255 E CA 0.961 57.326 56.400 -0.059 0.000 0.806 255 E CB 0.196 29.858 29.700 -0.064 0.000 0.750 255 E HN 0.138 nan 8.360 nan 0.000 0.458 256 S N 0.046 115.738 115.700 -0.012 0.000 2.406 256 S HA -0.057 4.414 4.470 0.002 0.000 0.228 256 S C 1.874 176.447 174.600 -0.045 0.000 1.020 256 S CA 0.777 58.978 58.200 0.001 0.000 0.965 256 S CB 0.086 63.334 63.200 0.080 0.000 0.798 256 S HN 0.398 nan 8.310 nan 0.000 0.488 257 A N 1.042 123.847 122.820 -0.025 0.000 1.970 257 A HA 0.048 4.369 4.320 0.002 0.000 0.216 257 A C 2.271 179.828 177.584 -0.046 0.000 1.170 257 A CA 1.293 53.305 52.037 -0.042 0.000 0.645 257 A CB -0.687 18.312 19.000 -0.001 0.000 0.816 257 A HN 0.397 nan 8.150 nan 0.000 0.447 258 S N 0.112 115.794 115.700 -0.030 0.000 2.353 258 S HA -0.134 4.337 4.470 0.002 0.000 0.222 258 S C 1.860 176.465 174.600 0.008 0.000 1.035 258 S CA 1.584 59.778 58.200 -0.010 0.000 1.025 258 S CB -0.485 62.704 63.200 -0.019 0.000 0.902 258 S HN 0.526 nan 8.310 nan 0.000 0.440 259 L N 0.954 122.176 121.223 -0.003 0.000 2.012 259 L HA -0.169 4.172 4.340 0.002 0.000 0.210 259 L C 2.597 179.452 176.870 -0.025 0.000 1.073 259 L CA 1.248 56.127 54.840 0.066 0.000 0.748 259 L CB -0.588 41.507 42.059 0.061 0.000 0.891 259 L HN 0.358 nan 8.230 nan 0.000 0.431 260 M N -0.895 118.525 119.600 -0.299 0.000 2.082 260 M HA -0.230 4.251 4.480 0.002 0.000 0.258 260 M C 2.325 178.536 176.300 -0.147 0.000 1.069 260 M CA 1.606 56.500 55.300 -0.677 0.000 1.102 260 M CB -0.562 31.546 32.600 -0.821 0.000 1.336 260 M HN 0.115 nan 8.290 nan 0.000 0.404 261 V N 0.358 120.277 119.914 0.008 0.000 2.295 261 V HA -0.270 3.851 4.120 0.002 0.000 0.246 261 V C 1.884 178.178 176.094 0.332 0.000 1.049 261 V CA 1.870 64.291 62.300 0.202 0.000 1.024 261 V CB -0.747 31.181 31.823 0.174 0.000 0.648 261 V HN 0.418 nan 8.190 nan 0.000 0.447 262 D N -0.272 120.276 120.400 0.248 0.000 2.123 262 D HA -0.196 4.445 4.640 0.002 0.000 0.196 262 D C 2.349 178.915 176.300 0.444 0.000 0.992 262 D CA 1.393 55.584 54.000 0.318 0.000 0.833 262 D CB -0.126 40.851 40.800 0.295 0.000 0.954 262 D HN 0.221 nan 8.370 nan 0.000 0.455 263 R N 0.610 121.334 120.500 0.372 0.000 2.066 263 R HA -0.020 4.321 4.340 0.002 0.000 0.232 263 R C 2.168 178.668 176.300 0.334 0.000 1.131 263 R CA 0.544 56.782 56.100 0.231 0.000 0.955 263 R CB -0.771 29.627 30.300 0.163 0.000 0.851 263 R HN 0.076 nan 8.270 nan 0.000 0.432 264 I N -0.282 120.503 120.570 0.358 0.000 2.756 264 I HA -0.084 4.088 4.170 0.002 0.000 0.262 264 I C 0.734 176.897 176.117 0.077 0.000 1.225 264 I CA 1.058 62.506 61.300 0.248 0.000 1.472 264 I CB 0.034 38.091 38.000 0.095 0.000 1.094 264 I HN 0.121 nan 8.210 nan 0.000 0.454 265 F N -0.816 119.235 119.950 0.167 0.000 2.727 265 F HA 0.085 4.613 4.527 0.002 0.000 0.302 265 F C 2.361 178.206 175.800 0.075 0.000 1.097 265 F CA 0.534 58.597 58.000 0.105 0.000 1.330 265 F CB -0.193 38.851 39.000 0.072 0.000 1.084 265 F HN 0.102 nan 8.300 nan 0.000 0.578 266 S N -1.668 114.135 115.700 0.172 0.000 2.575 266 S HA 0.031 4.502 4.470 0.002 0.000 0.215 266 S C 1.169 175.636 174.600 -0.222 0.000 0.966 266 S CA 0.140 58.321 58.200 -0.031 0.000 0.911 266 S CB -0.766 62.392 63.200 -0.070 0.000 0.780 266 S HN 0.229 nan 8.310 nan 0.000 0.514 267 F N 1.733 121.712 119.950 0.048 0.000 2.727 267 F HA 0.406 4.934 4.527 0.002 0.000 0.302 267 F C 0.851 176.647 175.800 -0.006 0.000 1.097 267 F CA -0.441 57.559 58.000 0.001 0.000 1.330 267 F CB -0.423 38.549 39.000 -0.046 0.000 1.084 267 F HN 0.152 nan 8.300 nan 0.000 0.578 268 E N 0.744 121.030 120.200 0.143 0.000 2.586 268 E HA -0.249 4.102 4.350 0.002 0.000 0.259 268 E C 0.007 176.646 176.600 0.065 0.000 1.107 268 E CA 0.494 56.955 56.400 0.100 0.000 0.754 268 E CB -1.806 27.941 29.700 0.078 0.000 1.335 268 E HN 0.614 nan 8.360 nan 0.000 0.411 269 I N -2.985 117.604 120.570 0.032 0.000 2.924 269 I HA 0.414 4.585 4.170 0.002 0.000 0.316 269 I C 0.288 176.333 176.117 -0.120 0.000 1.014 269 I CA -0.965 60.306 61.300 -0.049 0.000 1.106 269 I CB 0.983 38.926 38.000 -0.095 0.000 1.311 269 I HN -0.270 nan 8.210 nan 0.000 0.502 270 N N 2.869 121.473 118.700 -0.160 0.000 2.402 270 N HA 0.382 5.123 4.740 0.002 0.000 0.259 270 N C -0.887 174.185 175.510 -0.729 0.000 1.167 270 N CA -0.050 52.852 53.050 -0.247 0.000 0.949 270 N CB 0.994 39.461 38.487 -0.032 0.000 1.212 270 N HN 0.517 nan 8.380 nan 0.000 0.493 271 V N 1.304 120.861 119.914 -0.596 0.000 2.823 271 V HA 0.655 4.776 4.120 0.002 0.000 0.312 271 V C -0.722 175.202 176.094 -0.282 0.000 1.072 271 V CA -0.475 61.436 62.300 -0.647 0.000 0.937 271 V CB 2.106 33.541 31.823 -0.648 0.000 1.013 271 V HN 0.553 nan 8.190 nan 0.000 0.430 272 S N 3.802 119.438 115.700 -0.105 0.000 2.532 272 S HA 0.709 5.180 4.470 0.002 0.000 0.299 272 S C -0.996 173.575 174.600 -0.047 0.000 1.105 272 S CA -0.511 57.732 58.200 0.072 0.000 1.018 272 S CB 1.803 65.121 63.200 0.197 0.000 1.021 272 S HN 0.659 nan 8.310 nan 0.000 0.483 273 V N 2.517 122.462 119.914 0.052 0.000 2.384 273 V HA 0.717 4.838 4.120 0.002 0.000 0.287 273 V C 0.171 176.289 176.094 0.041 0.000 1.020 273 V CA -0.709 61.610 62.300 0.032 0.000 0.850 273 V CB 1.197 33.115 31.823 0.159 0.000 0.987 273 V HN 0.996 nan 8.190 nan 0.000 0.436 274 A N 6.607 129.423 122.820 -0.006 0.000 2.290 274 A HA 0.805 5.126 4.320 0.002 0.000 0.310 274 A C -0.523 177.149 177.584 0.147 0.000 1.202 274 A CA -0.439 51.661 52.037 0.105 0.000 0.837 274 A CB 0.392 19.524 19.000 0.220 0.000 1.139 274 A HN 0.621 nan 8.150 nan 0.000 0.509 275 I N 3.623 124.281 120.570 0.147 0.000 2.355 275 I HA 0.401 4.572 4.170 0.002 0.000 0.288 275 I C -0.430 175.792 176.117 0.175 0.000 0.999 275 I CA -0.204 61.188 61.300 0.154 0.000 1.163 275 I CB 0.673 38.752 38.000 0.131 0.000 1.316 275 I HN 0.483 nan 8.210 nan 0.000 0.454 276 I N 5.506 126.197 120.570 0.201 0.000 2.545 276 I HA 0.359 4.530 4.170 0.002 0.000 0.292 276 I C 0.201 176.486 176.117 0.281 0.000 1.040 276 I CA -0.514 60.920 61.300 0.223 0.000 1.068 276 I CB 2.557 40.677 38.000 0.201 0.000 1.251 276 I HN 0.543 nan 8.210 nan 0.000 0.424 277 T N 2.665 117.399 114.554 0.300 0.000 2.895 277 T HA 0.805 5.156 4.350 0.002 0.000 0.283 277 T C -0.686 174.168 174.700 0.256 0.000 1.014 277 T CA -0.635 61.642 62.100 0.295 0.000 1.037 277 T CB 1.584 70.664 68.868 0.353 0.000 1.006 277 T HN 0.436 nan 8.240 nan 0.000 0.468 278 F N -0.461 119.370 119.950 -0.198 0.000 2.619 278 F HA 0.902 5.430 4.527 0.002 0.000 0.308 278 F C -0.124 175.363 175.800 -0.521 0.000 1.097 278 F CA -1.016 56.803 58.000 -0.301 0.000 0.953 278 F CB 1.127 40.068 39.000 -0.098 0.000 1.287 278 F HN 0.879 nan 8.300 nan 0.000 0.446 279 A N 1.639 124.223 122.820 -0.395 0.000 1.663 279 A HA 0.362 4.683 4.320 0.002 0.000 0.152 279 A C 1.171 178.765 177.584 0.016 0.000 1.634 279 A CA 0.604 52.480 52.037 -0.270 0.000 1.780 279 A CB -0.351 18.430 19.000 -0.365 0.000 1.649 279 A HN 0.656 nan 8.150 nan 0.000 1.147 280 S N 0.419 116.143 115.700 0.042 0.000 2.406 280 S HA 0.061 4.532 4.470 0.002 0.000 0.224 280 S C 0.627 175.292 174.600 0.109 0.000 1.030 280 S CA 1.082 59.330 58.200 0.079 0.000 0.958 280 S CB -0.071 63.166 63.200 0.063 0.000 0.811 280 S HN 0.730 nan 8.310 nan 0.000 0.489 281 E N 1.178 121.463 120.200 0.142 0.000 2.369 281 E HA 0.399 4.750 4.350 0.002 0.000 0.270 281 E C -3.403 173.324 176.600 0.211 0.000 0.909 281 E CA -2.588 53.900 56.400 0.146 0.000 0.775 281 E CB 1.598 31.366 29.700 0.113 0.000 1.270 281 E HN -0.058 nan 8.360 nan 0.000 0.445 282 P HA 0.317 nan 4.420 nan 0.000 0.279 282 P C -1.004 176.422 177.300 0.210 0.000 1.239 282 P CA -0.534 62.690 63.100 0.208 0.000 0.789 282 P CB 0.822 32.584 31.700 0.103 0.000 0.933 283 K N 1.853 122.409 120.400 0.259 0.000 2.450 283 K HA 0.368 4.689 4.320 0.002 0.000 0.257 283 K C -1.069 175.627 176.600 0.161 0.000 0.953 283 K CA -0.698 55.696 56.287 0.178 0.000 0.844 283 K CB 1.020 33.608 32.500 0.147 0.000 1.103 283 K HN 0.126 nan 8.250 nan 0.000 0.429 284 V N 6.892 126.877 119.914 0.119 0.000 2.389 284 V HA 0.136 4.257 4.120 0.002 0.000 0.264 284 V C 0.931 177.087 176.094 0.103 0.000 1.049 284 V CA -0.180 62.190 62.300 0.117 0.000 0.932 284 V CB 0.613 32.496 31.823 0.099 0.000 1.011 284 V HN 0.766 nan 8.190 nan 0.000 0.475 285 L N 3.591 124.885 121.223 0.117 0.000 2.408 285 L HA 0.368 4.709 4.340 0.002 0.000 0.215 285 L C 0.567 177.492 176.870 0.091 0.000 1.081 285 L CA 0.596 55.496 54.840 0.100 0.000 0.840 285 L CB 0.112 42.239 42.059 0.114 0.000 1.002 285 L HN 0.574 nan 8.230 nan 0.000 0.468 286 M N -0.275 119.387 119.600 0.104 0.000 2.326 286 M HA 0.406 4.887 4.480 0.002 0.000 0.292 286 M C -0.853 175.515 176.300 0.112 0.000 1.081 286 M CA -0.438 54.921 55.300 0.097 0.000 0.919 286 M CB 2.070 34.727 32.600 0.095 0.000 1.634 286 M HN -0.153 nan 8.290 nan 0.000 0.451 287 S N 2.718 118.479 115.700 0.102 0.000 2.532 287 S HA 0.614 5.085 4.470 0.002 0.000 0.301 287 S C 0.812 175.477 174.600 0.108 0.000 1.083 287 S CA -0.358 57.913 58.200 0.117 0.000 1.025 287 S CB 1.189 64.450 63.200 0.102 0.000 1.056 287 S HN 1.107 nan 8.310 nan 0.000 0.494 288 V N 3.983 123.974 119.914 0.127 0.000 2.913 288 V HA 0.038 4.159 4.120 0.002 0.000 0.260 288 V C 1.663 177.816 176.094 0.098 0.000 1.098 288 V CA 1.335 63.697 62.300 0.104 0.000 1.121 288 V CB -1.171 30.715 31.823 0.106 0.000 0.714 288 V HN 0.794 nan 8.190 nan 0.000 0.487 289 L N 0.470 121.753 121.223 0.100 0.000 2.217 289 L HA 0.067 4.408 4.340 0.002 0.000 0.211 289 L C 1.544 178.449 176.870 0.059 0.000 1.107 289 L CA 0.880 55.764 54.840 0.074 0.000 0.783 289 L CB -0.624 41.473 42.059 0.064 0.000 0.919 289 L HN 0.382 nan 8.230 nan 0.000 0.442 290 N N 0.538 119.276 118.700 0.064 0.000 2.520 290 N HA -0.073 4.668 4.740 0.002 0.000 0.273 290 N C 0.320 175.866 175.510 0.060 0.000 1.155 290 N CA 0.167 53.251 53.050 0.056 0.000 0.967 290 N CB 1.098 39.620 38.487 0.058 0.000 1.092 290 N HN 0.052 nan 8.380 nan 0.000 0.457 291 D N 2.135 122.565 120.400 0.051 0.000 2.264 291 D HA -0.096 4.545 4.640 0.002 0.000 0.208 291 D C 0.614 176.954 176.300 0.066 0.000 0.966 291 D CA 0.838 54.871 54.000 0.056 0.000 0.864 291 D CB 0.230 41.056 40.800 0.044 0.000 0.933 291 D HN 0.521 nan 8.370 nan 0.000 0.499 292 N N 0.207 118.942 118.700 0.058 0.000 2.512 292 N HA -0.099 4.643 4.740 0.002 0.000 0.183 292 N C 1.633 177.190 175.510 0.078 0.000 1.073 292 N CA 0.406 53.488 53.050 0.054 0.000 0.911 292 N CB -0.169 38.341 38.487 0.038 0.000 0.964 292 N HN 0.115 nan 8.380 nan 0.000 0.447 293 S N -0.295 115.466 115.700 0.102 0.000 2.507 293 S HA 0.004 4.475 4.470 0.002 0.000 0.235 293 S C 1.513 176.251 174.600 0.231 0.000 0.988 293 S CA 0.510 58.794 58.200 0.140 0.000 0.944 293 S CB -0.032 63.236 63.200 0.114 0.000 0.762 293 S HN 0.200 nan 8.310 nan 0.000 0.526 294 R N 0.984 121.614 120.500 0.217 0.000 2.427 294 R HA 0.304 4.645 4.340 0.002 0.000 0.262 294 R C -0.354 176.110 176.300 0.273 0.000 0.943 294 R CA 0.069 56.354 56.100 0.308 0.000 1.081 294 R CB 0.266 30.702 30.300 0.227 0.000 1.166 294 R HN 0.357 nan 8.270 nan 0.000 0.534 295 D N 0.593 121.053 120.400 0.101 0.000 2.471 295 D HA 0.061 4.702 4.640 0.002 0.000 0.245 295 D C 0.619 176.727 176.300 -0.320 0.000 1.116 295 D CA -0.204 53.745 54.000 -0.086 0.000 0.853 295 D CB 1.205 41.986 40.800 -0.032 0.000 1.123 295 D HN -0.043 nan 8.370 nan 0.000 0.540 296 M N 2.651 121.825 119.600 -0.710 0.000 2.082 296 M HA -0.211 4.270 4.480 0.002 0.000 0.258 296 M C 1.405 177.481 176.300 -0.373 0.000 1.069 296 M CA 1.739 56.498 55.300 -0.903 0.000 1.102 296 M CB 0.040 32.084 32.600 -0.925 0.000 1.336 296 M HN 0.331 nan 8.290 nan 0.000 0.404 297 T N 0.681 115.087 114.554 -0.246 0.000 2.635 297 T HA -0.181 4.170 4.350 0.002 0.000 0.267 297 T C 1.622 176.265 174.700 -0.096 0.000 1.040 297 T CA 1.741 63.758 62.100 -0.138 0.000 1.156 297 T CB -0.396 68.411 68.868 -0.101 0.000 0.863 297 T HN 0.439 nan 8.240 nan 0.000 0.430 298 E N 0.589 120.738 120.200 -0.084 0.000 2.077 298 E HA -0.074 4.278 4.350 0.002 0.000 0.193 298 E C 2.515 179.104 176.600 -0.019 0.000 0.989 298 E CA 0.684 57.062 56.400 -0.037 0.000 0.800 298 E CB -0.679 29.010 29.700 -0.018 0.000 0.746 298 E HN 0.329 nan 8.360 nan 0.000 0.452 299 V N 1.472 121.367 119.914 -0.031 0.000 2.295 299 V HA -0.237 3.884 4.120 0.002 0.000 0.246 299 V C 2.462 178.565 176.094 0.014 0.000 1.049 299 V CA 1.521 63.831 62.300 0.016 0.000 1.024 299 V CB -0.415 31.439 31.823 0.053 0.000 0.648 299 V HN 0.178 nan 8.190 nan 0.000 0.447 300 I N 0.774 121.331 120.570 -0.022 0.000 2.394 300 I HA -0.202 3.969 4.170 0.002 0.000 0.251 300 I C 2.645 178.759 176.117 -0.004 0.000 1.136 300 I CA 1.587 62.879 61.300 -0.013 0.000 1.425 300 I CB -0.275 37.701 38.000 -0.040 0.000 1.079 300 I HN 0.485 nan 8.210 nan 0.000 0.425 301 S N -0.075 115.619 115.700 -0.009 0.000 2.383 301 S HA -0.172 4.299 4.470 0.002 0.000 0.227 301 S C 2.079 176.692 174.600 0.022 0.000 1.026 301 S CA 1.197 59.398 58.200 0.001 0.000 0.981 301 S CB -0.691 62.505 63.200 -0.006 0.000 0.818 301 S HN 0.512 nan 8.310 nan 0.000 0.472 302 S N 0.416 116.134 115.700 0.031 0.000 2.561 302 S HA 0.176 4.647 4.470 0.002 0.000 0.225 302 S C 1.495 176.137 174.600 0.069 0.000 0.977 302 S CA 0.368 58.599 58.200 0.051 0.000 0.926 302 S CB -0.224 63.010 63.200 0.056 0.000 0.769 302 S HN 0.412 nan 8.310 nan 0.000 0.533 303 L N 0.863 122.120 121.223 0.057 0.000 2.425 303 L HA 0.423 4.764 4.340 0.002 0.000 0.215 303 L C 2.338 179.240 176.870 0.052 0.000 1.065 303 L CA 1.097 55.974 54.840 0.063 0.000 0.842 303 L CB -0.386 41.699 42.059 0.044 0.000 1.033 303 L HN 0.193 nan 8.230 nan 0.000 0.474 304 E N -0.297 119.924 120.200 0.035 0.000 2.152 304 E HA -0.179 4.172 4.350 0.002 0.000 0.192 304 E C 1.076 177.709 176.600 0.055 0.000 0.983 304 E CA 0.696 57.114 56.400 0.030 0.000 0.818 304 E CB 0.188 29.895 29.700 0.012 0.000 0.758 304 E HN 0.487 nan 8.360 nan 0.000 0.467 305 N N -0.026 118.711 118.700 0.062 0.000 2.461 305 N HA 0.035 4.776 4.740 0.002 0.000 0.188 305 N C -0.437 175.137 175.510 0.106 0.000 1.134 305 N CA 0.192 53.285 53.050 0.070 0.000 0.878 305 N CB 0.273 38.791 38.487 0.052 0.000 0.972 305 N HN 0.045 nan 8.380 nan 0.000 0.456 306 A N 0.410 123.320 122.820 0.149 0.000 2.454 306 A HA 0.131 4.452 4.320 0.002 0.000 0.260 306 A C 0.007 177.781 177.584 0.317 0.000 1.106 306 A CA -0.116 52.064 52.037 0.239 0.000 0.780 306 A CB -0.005 19.189 19.000 0.323 0.000 1.044 306 A HN 0.378 nan 8.150 nan 0.000 0.498 307 N N 1.649 120.490 118.700 0.234 0.000 2.342 307 N HA 0.206 4.947 4.740 0.002 0.000 0.293 307 N C 0.136 175.683 175.510 0.063 0.000 1.026 307 N CA -0.417 52.750 53.050 0.194 0.000 0.857 307 N CB 1.050 39.592 38.487 0.092 0.000 1.256 307 N HN 0.691 nan 8.380 nan 0.000 0.484 308 Y N 4.066 124.320 120.300 -0.077 0.000 2.293 308 Y HA -0.011 4.540 4.550 0.002 0.000 0.291 308 Y C 1.641 177.428 175.900 -0.188 0.000 1.137 308 Y CA 1.683 59.557 58.100 -0.377 0.000 1.202 308 Y CB 0.271 38.611 38.460 -0.201 0.000 0.990 308 Y HN 0.531 nan 8.280 nan 0.000 0.537 309 K N -0.027 120.313 120.400 -0.101 0.000 2.504 309 K HA -0.110 4.211 4.320 0.002 0.000 0.195 309 K C 1.067 177.548 176.600 -0.199 0.000 1.036 309 K CA 0.838 57.038 56.287 -0.144 0.000 0.984 309 K CB -0.056 32.436 32.500 -0.013 0.000 0.788 309 K HN 0.379 nan 8.250 nan 0.000 0.488 310 D N 0.396 120.656 120.400 -0.234 0.000 2.310 310 D HA -0.107 4.534 4.640 0.002 0.000 0.212 310 D C 0.768 176.772 176.300 -0.494 0.000 0.965 310 D CA 1.063 54.874 54.000 -0.314 0.000 0.879 310 D CB 0.137 40.745 40.800 -0.319 0.000 0.921 310 D HN 0.322 nan 8.370 nan 0.000 0.510 311 H N 0.172 119.069 119.070 -0.289 0.000 2.467 311 H HA 0.086 4.643 4.556 0.002 0.000 0.275 311 H C 1.384 176.549 175.328 -0.271 0.000 1.131 311 H CA 0.029 55.916 56.048 -0.269 0.000 0.989 311 H CB 0.441 30.008 29.762 -0.326 0.000 1.696 311 H HN 0.432 nan 8.280 nan 0.000 0.574 312 E N 0.115 120.218 120.200 -0.163 0.000 2.216 312 E HA -0.092 4.259 4.350 0.002 0.000 0.192 312 E C 0.529 177.090 176.600 -0.066 0.000 0.988 312 E CA 0.493 56.820 56.400 -0.122 0.000 0.834 312 E CB 0.139 29.780 29.700 -0.098 0.000 0.772 312 E HN 0.046 nan 8.360 nan 0.000 0.479 313 N N 0.918 119.583 118.700 -0.059 0.000 2.383 313 N HA 0.113 4.854 4.740 0.002 0.000 0.192 313 N C -0.339 175.163 175.510 -0.014 0.000 1.141 313 N CA 0.862 53.892 53.050 -0.033 0.000 0.851 313 N CB 1.247 39.713 38.487 -0.036 0.000 0.976 313 N HN 0.277 nan 8.380 nan 0.000 0.465 314 G N -0.957 107.839 108.800 -0.006 0.000 2.354 314 G HA2 0.256 4.217 3.960 0.002 0.000 0.285 314 G HA3 0.256 4.217 3.960 0.002 0.000 0.285 314 G C 0.003 174.906 174.900 0.005 0.000 1.390 314 G CA -0.463 44.647 45.100 0.016 0.000 1.231 314 G HN 0.010 nan 8.290 nan 0.000 0.603 315 T N 0.656 115.205 114.554 -0.008 0.000 3.054 315 T HA 0.312 4.663 4.350 0.002 0.000 0.255 315 T C 1.527 176.217 174.700 -0.016 0.000 1.035 315 T CA 0.403 62.487 62.100 -0.026 0.000 0.941 315 T CB 0.923 69.781 68.868 -0.015 0.000 1.026 315 T HN 0.705 nan 8.240 nan 0.000 0.533 316 G N 1.232 110.033 108.800 0.001 0.000 2.653 316 G HA2 0.428 4.389 3.960 0.002 0.000 0.265 316 G HA3 0.428 4.389 3.960 0.002 0.000 0.265 316 G C -0.621 174.290 174.900 0.019 0.000 1.237 316 G CA -0.311 44.799 45.100 0.017 0.000 0.946 316 G HN 0.224 nan 8.290 nan 0.000 0.522 317 T N 1.173 115.758 114.554 0.053 0.000 2.893 317 T HA 0.253 4.604 4.350 0.002 0.000 0.324 317 T C -0.061 174.729 174.700 0.151 0.000 1.082 317 T CA -0.509 61.655 62.100 0.107 0.000 0.983 317 T CB 0.627 69.559 68.868 0.107 0.000 1.005 317 T HN 0.426 nan 8.240 nan 0.000 0.475 318 N N 2.634 121.455 118.700 0.203 0.000 3.044 318 N HA 0.094 4.835 4.740 0.002 0.000 0.254 318 N C 1.381 176.972 175.510 0.135 0.000 1.253 318 N CA -0.339 52.810 53.050 0.166 0.000 0.944 318 N CB 0.873 39.444 38.487 0.142 0.000 1.217 318 N HN 0.624 nan 8.380 nan 0.000 0.498 319 T N -0.786 113.824 114.554 0.093 0.000 2.995 319 T HA -0.145 4.206 4.350 0.002 0.000 0.269 319 T C 1.671 176.301 174.700 -0.116 0.000 1.091 319 T CA 0.690 62.722 62.100 -0.112 0.000 1.128 319 T CB -0.374 68.479 68.868 -0.026 0.000 0.891 319 T HN 0.465 nan 8.240 nan 0.000 0.492 320 Y N 2.642 122.888 120.300 -0.090 0.000 2.133 320 Y HA 0.133 4.684 4.550 0.002 0.000 0.287 320 Y C 2.730 178.577 175.900 -0.089 0.000 1.134 320 Y CA 0.999 59.050 58.100 -0.082 0.000 1.133 320 Y CB -0.937 37.494 38.460 -0.048 0.000 0.987 320 Y HN 0.235 nan 8.280 nan 0.000 0.502 321 A N 0.681 123.427 122.820 -0.124 0.000 1.978 321 A HA -0.135 4.186 4.320 0.002 0.000 0.220 321 A C 2.371 179.818 177.584 -0.227 0.000 1.170 321 A CA 1.969 53.894 52.037 -0.187 0.000 0.636 321 A CB -1.467 17.547 19.000 0.022 0.000 0.810 321 A HN 0.663 nan 8.150 nan 0.000 0.448 322 A N -0.511 122.155 122.820 -0.256 0.000 1.897 322 A HA 0.092 4.413 4.320 0.002 0.000 0.215 322 A C 2.114 179.508 177.584 -0.315 0.000 1.181 322 A CA 1.277 53.118 52.037 -0.326 0.000 0.620 322 A CB -0.475 18.052 19.000 -0.789 0.000 0.821 322 A HN 0.448 nan 8.150 nan 0.000 0.443 323 L N -0.199 120.816 121.223 -0.346 0.000 2.156 323 L HA -0.145 4.196 4.340 0.002 0.000 0.208 323 L C 2.497 179.207 176.870 -0.266 0.000 1.095 323 L CA 1.177 55.852 54.840 -0.275 0.000 0.770 323 L CB -0.496 41.425 42.059 -0.231 0.000 0.914 323 L HN 0.550 nan 8.230 nan 0.000 0.439 324 N N -0.514 117.948 118.700 -0.397 0.000 2.166 324 N HA -0.185 4.556 4.740 0.002 0.000 0.186 324 N C 1.975 177.401 175.510 -0.140 0.000 1.019 324 N CA 1.258 54.099 53.050 -0.349 0.000 0.856 324 N CB 0.197 38.331 38.487 -0.589 0.000 0.993 324 N HN 0.176 nan 8.380 nan 0.000 0.426 325 S N 0.169 115.785 115.700 -0.139 0.000 2.359 325 S HA -0.118 4.353 4.470 0.002 0.000 0.223 325 S C 2.061 176.628 174.600 -0.055 0.000 1.039 325 S CA 1.199 59.360 58.200 -0.064 0.000 1.042 325 S CB -0.282 62.895 63.200 -0.037 0.000 0.915 325 S HN 0.194 nan 8.310 nan 0.000 0.439 326 V N 0.394 120.242 119.914 -0.109 0.000 2.332 326 V HA -0.203 3.918 4.120 0.002 0.000 0.248 326 V C 1.904 177.903 176.094 -0.159 0.000 1.055 326 V CA 2.172 64.347 62.300 -0.208 0.000 1.038 326 V CB -0.801 30.785 31.823 -0.396 0.000 0.651 326 V HN 0.651 nan 8.190 nan 0.000 0.450 327 Y N 0.292 120.464 120.300 -0.213 0.000 2.200 327 Y HA -0.182 4.369 4.550 0.002 0.000 0.290 327 Y C 2.198 178.021 175.900 -0.128 0.000 1.137 327 Y CA 1.592 59.590 58.100 -0.170 0.000 1.163 327 Y CB -0.152 38.188 38.460 -0.199 0.000 0.988 327 Y HN 0.152 nan 8.280 nan 0.000 0.518 328 L N -0.285 120.893 121.223 -0.075 0.000 2.201 328 L HA -0.229 4.112 4.340 0.002 0.000 0.212 328 L C 2.604 179.404 176.870 -0.117 0.000 1.105 328 L CA 1.424 56.192 54.840 -0.120 0.000 0.775 328 L CB -0.372 41.669 42.059 -0.031 0.000 0.913 328 L HN 0.398 nan 8.230 nan 0.000 0.440 329 M N -1.034 118.529 119.600 -0.061 0.000 2.236 329 M HA -0.155 4.326 4.480 0.002 0.000 0.266 329 M C 2.276 178.605 176.300 0.048 0.000 1.070 329 M CA 1.508 56.824 55.300 0.028 0.000 1.137 329 M CB 0.141 32.815 32.600 0.124 0.000 1.378 329 M HN 0.194 nan 8.290 nan 0.000 0.426 330 M N -0.249 119.348 119.600 -0.005 0.000 2.132 330 M HA -0.205 4.276 4.480 0.002 0.000 0.263 330 M C 1.774 177.980 176.300 -0.157 0.000 1.065 330 M CA 1.837 57.198 55.300 0.100 0.000 1.122 330 M CB -0.703 31.921 32.600 0.040 0.000 1.365 330 M HN 0.360 nan 8.290 nan 0.000 0.411 331 N N 0.720 119.196 118.700 -0.373 0.000 2.120 331 N HA -0.177 4.564 4.740 0.002 0.000 0.188 331 N C 1.433 176.764 175.510 -0.298 0.000 1.024 331 N CA 1.458 54.252 53.050 -0.427 0.000 0.852 331 N CB -0.089 38.096 38.487 -0.504 0.000 1.003 331 N HN 0.247 nan 8.380 nan 0.000 0.424 332 N N 0.167 118.753 118.700 -0.190 0.000 2.188 332 N HA -0.163 4.578 4.740 0.002 0.000 0.184 332 N C 1.491 176.937 175.510 -0.107 0.000 1.018 332 N CA 0.790 53.769 53.050 -0.119 0.000 0.858 332 N CB -0.216 38.239 38.487 -0.053 0.000 0.989 332 N HN 0.547 nan 8.380 nan 0.000 0.426 333 Q N 0.161 119.921 119.800 -0.067 0.000 2.230 333 Q HA 0.040 4.381 4.340 0.002 0.000 0.202 333 Q C 2.094 177.985 176.000 -0.183 0.000 0.963 333 Q CA 0.548 56.364 55.803 0.021 0.000 0.866 333 Q CB 0.160 29.079 28.738 0.302 0.000 0.931 333 Q HN 0.322 nan 8.270 nan 0.000 0.452 334 M N -0.132 119.081 119.600 -0.645 0.000 2.082 334 M HA -0.224 4.257 4.480 0.002 0.000 0.258 334 M C 2.322 178.367 176.300 -0.425 0.000 1.069 334 M CA 1.392 56.131 55.300 -0.935 0.000 1.102 334 M CB -0.335 31.651 32.600 -1.024 0.000 1.336 334 M HN 0.122 nan 8.290 nan 0.000 0.404 335 R N 0.862 121.188 120.500 -0.289 0.000 2.081 335 R HA -0.082 4.259 4.340 0.002 0.000 0.235 335 R C 1.975 178.211 176.300 -0.108 0.000 1.131 335 R CA 1.337 57.334 56.100 -0.172 0.000 0.960 335 R CB -1.011 29.209 30.300 -0.133 0.000 0.856 335 R HN 0.442 nan 8.270 nan 0.000 0.436 336 L N 0.272 121.446 121.223 -0.082 0.000 2.017 336 L HA -0.170 4.171 4.340 0.002 0.000 0.208 336 L C 2.170 179.031 176.870 -0.016 0.000 1.073 336 L CA 1.415 56.236 54.840 -0.032 0.000 0.745 336 L CB -0.117 41.941 42.059 -0.002 0.000 0.894 336 L HN 0.203 nan 8.230 nan 0.000 0.432 337 L N -1.337 119.883 121.223 -0.005 0.000 2.253 337 L HA 0.274 4.615 4.340 0.002 0.000 0.205 337 L C 0.725 177.604 176.870 0.016 0.000 1.078 337 L CA 0.509 55.371 54.840 0.037 0.000 0.805 337 L CB -0.090 42.045 42.059 0.127 0.000 0.963 337 L HN 0.372 nan 8.230 nan 0.000 0.459 338 G N -0.775 107.999 108.800 -0.043 0.000 2.697 338 G HA2 -0.155 3.806 3.960 0.002 0.000 0.684 338 G HA3 -0.155 3.806 3.960 0.002 0.000 0.684 338 G C -0.206 174.641 174.900 -0.089 0.000 1.274 338 G CA -0.087 44.978 45.100 -0.057 0.000 0.806 338 G HN -0.022 nan 8.290 nan 0.000 0.644 339 M N 0.690 120.208 119.600 -0.136 0.000 2.123 339 M HA 0.036 4.517 4.480 0.002 0.000 0.263 339 M C 2.386 178.701 176.300 0.025 0.000 1.069 339 M CA 2.462 57.671 55.300 -0.151 0.000 1.133 339 M CB -0.156 32.358 32.600 -0.142 0.000 1.356 339 M HN 0.755 nan 8.290 nan 0.000 0.415 340 E N -0.170 120.044 120.200 0.023 0.000 2.511 340 E HA -0.003 4.348 4.350 0.002 0.000 0.196 340 E C 0.074 176.718 176.600 0.073 0.000 1.066 340 E CA 0.585 57.014 56.400 0.050 0.000 0.871 340 E CB -0.635 29.080 29.700 0.025 0.000 0.863 340 E HN 0.462 nan 8.360 nan 0.000 0.520 341 T N -1.949 112.662 114.554 0.096 0.000 2.889 341 T HA 0.194 4.545 4.350 0.002 0.000 0.291 341 T C 0.991 175.767 174.700 0.127 0.000 0.995 341 T CA -0.709 61.450 62.100 0.098 0.000 1.092 341 T CB 1.852 70.774 68.868 0.091 0.000 0.954 341 T HN 0.074 nan 8.240 nan 0.000 0.506 342 M N 1.996 121.648 119.600 0.086 0.000 2.144 342 M HA -0.126 4.356 4.480 0.002 0.000 0.260 342 M C 2.284 178.634 176.300 0.083 0.000 1.067 342 M CA 2.099 57.442 55.300 0.073 0.000 1.095 342 M CB -0.743 31.889 32.600 0.053 0.000 1.365 342 M HN 0.935 nan 8.290 nan 0.000 0.406 343 A N -0.198 122.681 122.820 0.097 0.000 2.070 343 A HA -0.232 4.089 4.320 0.002 0.000 0.220 343 A C 1.949 179.624 177.584 0.152 0.000 1.159 343 A CA 1.443 53.536 52.037 0.094 0.000 0.656 343 A CB -1.139 17.911 19.000 0.082 0.000 0.800 343 A HN 0.922 nan 8.150 nan 0.000 0.453 344 W N -0.137 121.169 121.300 0.010 0.000 2.601 344 W HA -0.017 4.644 4.660 0.002 0.000 0.292 344 W C 1.589 178.138 176.519 0.049 0.000 1.153 344 W CA 1.135 58.497 57.345 0.028 0.000 1.448 344 W CB -0.155 29.317 29.460 0.021 0.000 1.113 344 W HN 0.383 nan 8.180 nan 0.000 0.548 345 Q N 0.783 120.540 119.800 -0.072 0.000 2.436 345 Q HA -0.180 4.161 4.340 0.002 0.000 0.209 345 Q C 1.917 177.798 176.000 -0.198 0.000 0.965 345 Q CA 1.696 57.359 55.803 -0.233 0.000 0.910 345 Q CB -0.082 28.626 28.738 -0.050 0.000 0.980 345 Q HN 0.536 nan 8.270 nan 0.000 0.491 346 E N 0.053 120.213 120.200 -0.067 0.000 2.442 346 E HA -0.020 4.331 4.350 0.002 0.000 0.195 346 E C -0.019 176.618 176.600 0.061 0.000 1.030 346 E CA -0.039 56.401 56.400 0.066 0.000 0.869 346 E CB 0.138 29.873 29.700 0.057 0.000 0.857 346 E HN 0.276 nan 8.360 nan 0.000 0.505 347 I N 2.971 123.468 120.570 -0.122 0.000 2.505 347 I HA 0.096 4.267 4.170 0.002 0.000 0.287 347 I C 0.318 176.308 176.117 -0.212 0.000 1.104 347 I CA -0.085 61.077 61.300 -0.230 0.000 1.387 347 I CB 0.477 38.203 38.000 -0.457 0.000 1.404 347 I HN -0.008 nan 8.210 nan 0.000 0.528 348 R N 5.827 126.226 120.500 -0.169 0.000 2.404 348 R HA 0.459 4.800 4.340 0.002 0.000 0.291 348 R C -0.631 175.533 176.300 -0.226 0.000 1.025 348 R CA -0.673 55.371 56.100 -0.093 0.000 0.991 348 R CB 1.064 31.264 30.300 -0.168 0.000 1.053 348 R HN 0.538 nan 8.270 nan 0.000 0.479 349 H N 0.593 119.725 119.070 0.103 0.000 2.489 349 H HA 0.485 5.042 4.556 0.002 0.000 0.343 349 H C -0.809 174.636 175.328 0.195 0.000 1.086 349 H CA -0.721 55.450 56.048 0.206 0.000 1.198 349 H CB 2.148 32.065 29.762 0.258 0.000 1.490 349 H HN 0.646 nan 8.280 nan 0.000 0.504 350 A N 4.805 127.825 122.820 0.334 0.000 2.332 350 A HA 0.503 4.824 4.320 0.002 0.000 0.300 350 A C -0.471 177.346 177.584 0.387 0.000 1.153 350 A CA -0.625 51.585 52.037 0.287 0.000 0.764 350 A CB 0.485 19.588 19.000 0.172 0.000 1.174 350 A HN 0.634 nan 8.150 nan 0.000 0.467 351 I N 3.504 124.271 120.570 0.328 0.000 2.330 351 I HA 0.374 4.545 4.170 0.002 0.000 0.289 351 I C -0.654 175.616 176.117 0.254 0.000 1.001 351 I CA -0.177 61.294 61.300 0.285 0.000 1.193 351 I CB 1.380 39.459 38.000 0.131 0.000 1.345 351 I HN 0.503 nan 8.210 nan 0.000 0.461 352 I N 7.377 128.093 120.570 0.243 0.000 2.362 352 I HA 0.336 4.507 4.170 0.002 0.000 0.289 352 I C -0.725 175.494 176.117 0.170 0.000 0.994 352 I CA -0.603 60.835 61.300 0.229 0.000 1.158 352 I CB 1.576 39.697 38.000 0.202 0.000 1.315 352 I HN 0.351 nan 8.210 nan 0.000 0.451 353 L N 7.439 128.758 121.223 0.160 0.000 2.262 353 L HA 0.393 4.734 4.340 0.002 0.000 0.288 353 L C -0.314 176.606 176.870 0.084 0.000 1.035 353 L CA -0.233 54.686 54.840 0.132 0.000 0.820 353 L CB 0.945 43.071 42.059 0.112 0.000 1.204 353 L HN 0.459 nan 8.230 nan 0.000 0.424 354 L N 3.992 125.189 121.223 -0.044 0.000 2.375 354 L HA 0.375 4.716 4.340 0.002 0.000 0.276 354 L C 0.428 176.881 176.870 -0.694 0.000 1.162 354 L CA 0.260 54.868 54.840 -0.387 0.000 0.991 354 L CB 0.340 42.051 42.059 -0.580 0.000 1.315 354 L HN 0.676 nan 8.230 nan 0.000 0.431 355 T N -1.094 113.326 114.554 -0.224 0.000 2.654 355 T HA 0.344 4.695 4.350 0.002 0.000 0.289 355 T C -0.408 174.396 174.700 0.173 0.000 1.062 355 T CA -0.270 61.818 62.100 -0.020 0.000 1.041 355 T CB 1.640 70.608 68.868 0.167 0.000 1.417 355 T HN 0.565 nan 8.240 nan 0.000 0.510 356 D N -1.313 119.198 120.400 0.185 0.000 2.514 356 D HA 0.477 5.119 4.640 0.002 0.000 0.225 356 D C 1.187 177.569 176.300 0.137 0.000 1.159 356 D CA 0.768 54.880 54.000 0.186 0.000 0.823 356 D CB 0.378 41.290 40.800 0.188 0.000 1.097 356 D HN 1.082 nan 8.370 nan 0.000 0.519 357 G N 1.539 110.418 108.800 0.132 0.000 2.715 357 G HA2 -0.251 3.710 3.960 0.002 0.000 0.221 357 G HA3 -0.251 3.710 3.960 0.002 0.000 0.221 357 G C -0.550 174.404 174.900 0.090 0.000 1.204 357 G CA -0.229 44.933 45.100 0.104 0.000 1.063 357 G HN 0.302 nan 8.290 nan 0.000 0.586 358 K N -0.487 119.945 120.400 0.054 0.000 3.096 358 K HA -0.098 4.223 4.320 0.002 0.000 0.266 358 K C 0.426 177.059 176.600 0.054 0.000 1.043 358 K CA 0.869 57.180 56.287 0.040 0.000 0.758 358 K CB -1.518 31.006 32.500 0.040 0.000 1.260 358 K HN 1.103 nan 8.250 nan 0.000 0.481 359 S N 0.630 116.366 115.700 0.060 0.000 2.549 359 S HA 0.160 4.631 4.470 0.002 0.000 0.286 359 S C 0.958 175.585 174.600 0.044 0.000 1.314 359 S CA 0.360 58.601 58.200 0.068 0.000 1.062 359 S CB 0.341 63.579 63.200 0.064 0.000 0.865 359 S HN 0.515 nan 8.310 nan 0.000 0.498 360 N N 2.255 120.984 118.700 0.048 0.000 2.011 360 N HA 0.204 4.946 4.740 0.002 0.000 0.228 360 N C -0.365 175.162 175.510 0.028 0.000 1.378 360 N CA -0.154 52.914 53.050 0.031 0.000 0.852 360 N CB 0.055 38.559 38.487 0.028 0.000 1.111 360 N HN 0.624 nan 8.380 nan 0.000 0.497 361 M N -3.865 115.760 119.600 0.042 0.000 2.644 361 M HA 0.750 5.231 4.480 0.002 0.000 0.273 361 M C 0.071 176.403 176.300 0.053 0.000 1.253 361 M CA -0.309 55.013 55.300 0.037 0.000 0.852 361 M CB 2.174 34.799 32.600 0.042 0.000 1.708 361 M HN 0.042 nan 8.290 nan 0.000 0.471 362 G N -0.405 108.415 108.800 0.033 0.000 2.213 362 G HA2 0.270 4.231 3.960 0.002 0.000 0.236 362 G HA3 0.270 4.231 3.960 0.002 0.000 0.236 362 G C 0.822 175.636 174.900 -0.144 0.000 0.991 362 G CA 0.251 45.382 45.100 0.051 0.000 0.629 362 G HN 2.581 nan 8.290 nan 0.000 0.517 363 G N -0.982 107.741 108.800 -0.129 0.000 2.587 363 G HA2 0.279 4.240 3.960 0.002 0.000 0.212 363 G HA3 0.279 4.240 3.960 0.002 0.000 0.212 363 G C 0.093 174.896 174.900 -0.162 0.000 1.327 363 G CA 0.725 45.700 45.100 -0.209 0.000 0.898 363 G HN 1.885 nan 8.290 nan 0.000 0.551 364 S N 0.926 116.516 115.700 -0.183 0.000 2.528 364 S HA 0.557 5.029 4.470 0.002 0.000 0.277 364 S C -0.577 174.028 174.600 0.007 0.000 1.297 364 S CA -0.393 57.761 58.200 -0.076 0.000 1.052 364 S CB 1.167 64.326 63.200 -0.068 0.000 0.917 364 S HN 0.418 nan 8.310 nan 0.000 0.492 365 P HA -0.043 nan 4.420 nan 0.000 0.222 365 P C 1.184 178.551 177.300 0.112 0.000 1.147 365 P CA 0.666 63.856 63.100 0.150 0.000 0.790 365 P CB 0.160 31.899 31.700 0.065 0.000 0.780 366 K N -0.250 120.184 120.400 0.056 0.000 2.103 366 K HA -0.121 4.200 4.320 0.002 0.000 0.207 366 K C 1.543 178.169 176.600 0.043 0.000 1.048 366 K CA 1.736 58.041 56.287 0.029 0.000 0.930 366 K CB -0.500 32.000 32.500 0.001 0.000 0.716 366 K HN 0.078 nan 8.250 nan 0.000 0.444 367 T N 0.632 115.227 114.554 0.068 0.000 2.759 367 T HA -0.161 4.190 4.350 0.002 0.000 0.269 367 T C 1.850 176.652 174.700 0.170 0.000 1.042 367 T CA 1.430 63.584 62.100 0.092 0.000 1.140 367 T CB -0.232 68.665 68.868 0.048 0.000 0.864 367 T HN 0.388 nan 8.240 nan 0.000 0.455 368 A N 0.809 123.768 122.820 0.232 0.000 1.898 368 A HA 0.070 4.391 4.320 0.002 0.000 0.214 368 A C 2.577 180.152 177.584 -0.015 0.000 1.183 368 A CA 0.873 52.921 52.037 0.018 0.000 0.622 368 A CB -0.790 18.098 19.000 -0.186 0.000 0.824 368 A HN 0.348 nan 8.150 nan 0.000 0.444 369 V N 0.776 120.697 119.914 0.011 0.000 2.407 369 V HA -0.229 3.892 4.120 0.002 0.000 0.248 369 V C 2.081 178.181 176.094 0.011 0.000 1.055 369 V CA 2.253 64.556 62.300 0.006 0.000 1.049 369 V CB -0.809 31.018 31.823 0.007 0.000 0.662 369 V HN 0.467 nan 8.190 nan 0.000 0.455 370 D N -1.204 119.195 120.400 -0.002 0.000 2.144 370 D HA -0.162 4.479 4.640 0.002 0.000 0.199 370 D C 2.167 178.441 176.300 -0.044 0.000 0.984 370 D CA 1.184 55.165 54.000 -0.032 0.000 0.834 370 D CB -0.304 40.457 40.800 -0.065 0.000 0.955 370 D HN 0.435 nan 8.370 nan 0.000 0.465 371 H N 0.185 119.182 119.070 -0.123 0.000 2.357 371 H HA 0.031 4.588 4.556 0.002 0.000 0.301 371 H C 2.358 177.680 175.328 -0.011 0.000 1.082 371 H CA 0.724 56.633 56.048 -0.233 0.000 1.342 371 H CB -0.147 29.189 29.762 -0.710 0.000 1.389 371 H HN 0.175 nan 8.280 nan 0.000 0.511 372 I N 0.199 120.877 120.570 0.180 0.000 2.226 372 I HA -0.263 3.908 4.170 0.002 0.000 0.245 372 I C 2.744 178.945 176.117 0.140 0.000 1.100 372 I CA 1.009 62.444 61.300 0.226 0.000 1.374 372 I CB -0.193 37.863 38.000 0.094 0.000 1.057 372 I HN 0.091 nan 8.210 nan 0.000 0.413 373 R N 0.504 121.055 120.500 0.086 0.000 2.105 373 R HA -0.188 4.153 4.340 0.002 0.000 0.239 373 R C 2.148 178.493 176.300 0.075 0.000 1.135 373 R CA 1.485 57.624 56.100 0.064 0.000 0.967 373 R CB -0.158 30.163 30.300 0.035 0.000 0.861 373 R HN 0.464 nan 8.270 nan 0.000 0.442 374 E N -0.013 120.239 120.200 0.088 0.000 2.112 374 E HA -0.117 4.234 4.350 0.002 0.000 0.190 374 E C 1.798 178.483 176.600 0.140 0.000 0.979 374 E CA 0.679 57.130 56.400 0.084 0.000 0.814 374 E CB 0.069 29.788 29.700 0.032 0.000 0.762 374 E HN 0.309 nan 8.360 nan 0.000 0.460 375 I N 0.771 121.476 120.570 0.225 0.000 3.251 375 I HA -0.088 4.083 4.170 0.002 0.000 0.277 375 I C 1.260 177.509 176.117 0.220 0.000 1.268 375 I CA 0.473 61.901 61.300 0.215 0.000 1.449 375 I CB 0.383 38.521 38.000 0.230 0.000 1.083 375 I HN 0.054 nan 8.210 nan 0.000 0.464 376 L N -0.164 121.157 121.223 0.163 0.000 2.766 376 L HA 0.268 4.609 4.340 0.002 0.000 0.242 376 L C -0.217 176.692 176.870 0.065 0.000 1.136 376 L CA -0.135 54.778 54.840 0.121 0.000 0.933 376 L CB -0.298 41.783 42.059 0.037 0.000 1.241 376 L HN 0.210 nan 8.230 nan 0.000 0.522 377 N N 1.422 120.165 118.700 0.072 0.000 2.614 377 N HA -0.181 4.560 4.740 0.002 0.000 0.276 377 N C -0.650 174.878 175.510 0.029 0.000 1.119 377 N CA 0.291 53.365 53.050 0.040 0.000 0.742 377 N CB -0.865 37.637 38.487 0.025 0.000 0.900 377 N HN 0.081 nan 8.380 nan 0.000 0.549 378 I N 1.066 121.665 120.570 0.047 0.000 2.352 378 I HA 0.261 4.432 4.170 0.002 0.000 0.290 378 I C 0.770 176.917 176.117 0.050 0.000 1.036 378 I CA 0.002 61.339 61.300 0.063 0.000 1.336 378 I CB 0.735 38.778 38.000 0.071 0.000 1.407 378 I HN 0.383 nan 8.210 nan 0.000 0.497 379 N N 3.448 122.183 118.700 0.059 0.000 2.701 379 N HA 0.272 5.013 4.740 0.002 0.000 0.290 379 N C 0.605 176.145 175.510 0.051 0.000 1.338 379 N CA -0.727 52.350 53.050 0.046 0.000 0.799 379 N CB 1.185 39.694 38.487 0.038 0.000 1.491 379 N HN 0.456 nan 8.380 nan 0.000 0.540 380 Q N 0.142 119.963 119.800 0.036 0.000 2.226 380 Q HA -0.054 4.287 4.340 0.002 0.000 0.204 380 Q C 0.279 176.304 176.000 0.041 0.000 0.975 380 Q CA 1.442 57.264 55.803 0.032 0.000 0.866 380 Q CB 0.170 28.920 28.738 0.020 0.000 0.915 380 Q HN 0.370 nan 8.270 nan 0.000 0.440 381 K N -0.645 119.785 120.400 0.051 0.000 2.404 381 K HA 0.125 4.446 4.320 0.002 0.000 0.194 381 K C 0.738 177.405 176.600 0.112 0.000 1.023 381 K CA 0.051 56.376 56.287 0.064 0.000 1.094 381 K CB 0.587 33.119 32.500 0.053 0.000 0.841 381 K HN -0.004 nan 8.250 nan 0.000 0.523 382 R N -0.069 120.510 120.500 0.131 0.000 2.590 382 R HA 0.170 4.511 4.340 0.002 0.000 0.410 382 R C 0.486 176.930 176.300 0.240 0.000 1.010 382 R CA -0.107 56.141 56.100 0.247 0.000 1.155 382 R CB 0.419 30.817 30.300 0.163 0.000 1.455 382 R HN 0.070 nan 8.270 nan 0.000 0.567 383 N N 1.384 120.162 118.700 0.130 0.000 2.364 383 N HA -0.138 4.603 4.740 0.002 0.000 0.183 383 N C 0.732 176.286 175.510 0.074 0.000 1.022 383 N CA 1.186 54.293 53.050 0.095 0.000 0.883 383 N CB 0.127 38.647 38.487 0.056 0.000 0.965 383 N HN 0.225 nan 8.380 nan 0.000 0.438 384 D N -0.559 119.852 120.400 0.018 0.000 2.350 384 D HA -0.107 4.534 4.640 0.002 0.000 0.216 384 D C 0.803 176.962 176.300 -0.234 0.000 0.968 384 D CA 0.676 54.589 54.000 -0.146 0.000 0.894 384 D CB 0.008 40.638 40.800 -0.285 0.000 0.909 384 D HN 0.430 nan 8.370 nan 0.000 0.520 385 Y N -0.527 119.795 120.300 0.036 0.000 2.449 385 Y HA 0.225 4.776 4.550 0.002 0.000 0.254 385 Y C 0.402 176.369 175.900 0.111 0.000 1.140 385 Y CA -0.319 57.814 58.100 0.055 0.000 1.272 385 Y CB 0.805 39.292 38.460 0.046 0.000 1.114 385 Y HN -0.146 nan 8.280 nan 0.000 0.525 386 L N 0.377 121.719 121.223 0.197 0.000 2.470 386 L HA 0.489 4.830 4.340 0.002 0.000 0.268 386 L C -1.979 174.959 176.870 0.113 0.000 0.964 386 L CA -0.608 54.333 54.840 0.168 0.000 0.839 386 L CB 1.947 44.088 42.059 0.137 0.000 1.276 386 L HN -0.128 nan 8.230 nan 0.000 0.403 387 D N 4.811 125.275 120.400 0.107 0.000 2.855 387 D HA 0.600 5.241 4.640 0.002 0.000 0.241 387 D C -1.045 175.251 176.300 -0.006 0.000 1.277 387 D CA 0.088 54.093 54.000 0.008 0.000 0.918 387 D CB 1.992 42.838 40.800 0.077 0.000 1.462 387 D HN 0.389 nan 8.370 nan 0.000 0.559 388 I N 2.896 123.374 120.570 -0.153 0.000 2.389 388 I HA 0.370 4.541 4.170 0.002 0.000 0.288 388 I C -0.986 174.978 176.117 -0.256 0.000 0.999 388 I CA -0.722 60.536 61.300 -0.070 0.000 1.129 388 I CB 0.866 38.864 38.000 -0.005 0.000 1.288 388 I HN 0.270 nan 8.210 nan 0.000 0.444 389 Y N 4.330 124.640 120.300 0.018 0.000 2.429 389 Y HA 0.748 5.299 4.550 0.002 0.000 0.342 389 Y C 0.155 176.123 175.900 0.114 0.000 1.004 389 Y CA -0.933 57.210 58.100 0.072 0.000 1.075 389 Y CB 2.168 40.693 38.460 0.108 0.000 1.214 389 Y HN 0.540 nan 8.280 nan 0.000 0.455 390 A N 4.489 127.475 122.820 0.277 0.000 2.340 390 A HA 0.761 5.082 4.320 0.002 0.000 0.297 390 A C -1.158 176.588 177.584 0.271 0.000 1.195 390 A CA -0.526 51.642 52.037 0.219 0.000 0.769 390 A CB 0.051 19.137 19.000 0.143 0.000 1.163 390 A HN 0.729 nan 8.150 nan 0.000 0.472 391 I N 2.338 123.070 120.570 0.270 0.000 2.378 391 I HA 0.510 4.681 4.170 0.002 0.000 0.291 391 I C 0.811 177.099 176.117 0.285 0.000 0.992 391 I CA -0.601 60.887 61.300 0.314 0.000 1.154 391 I CB 2.220 40.405 38.000 0.309 0.000 1.315 391 I HN 0.663 nan 8.210 nan 0.000 0.448 392 G N 5.632 114.618 108.800 0.309 0.000 2.322 392 G HA2 0.576 4.538 3.960 0.002 0.000 0.309 392 G HA3 0.576 4.538 3.960 0.002 0.000 0.309 392 G C -0.727 174.375 174.900 0.336 0.000 1.121 392 G CA -0.290 45.013 45.100 0.337 0.000 0.886 392 G HN 0.378 nan 8.290 nan 0.000 0.447 393 V N 2.264 122.427 119.914 0.416 0.000 2.447 393 V HA 0.848 4.969 4.120 0.002 0.000 0.292 393 V C 0.735 176.792 176.094 -0.062 0.000 1.021 393 V CA 0.216 62.616 62.300 0.167 0.000 0.850 393 V CB 0.381 32.294 31.823 0.150 0.000 1.005 393 V HN 1.732 nan 8.190 nan 0.000 0.426 399 D N 4.170 124.578 120.400 0.013 0.000 2.343 399 D HA 0.178 4.819 4.640 0.002 0.000 0.255 399 D C 0.329 176.646 176.300 0.028 0.000 1.187 399 D CA -0.186 53.726 54.000 -0.147 0.000 0.875 399 D CB 1.479 42.212 40.800 -0.111 0.000 1.136 399 D HN 0.593 nan 8.370 nan 0.000 0.469 400 W N 2.652 123.973 121.300 0.035 0.000 2.413 400 W HA -0.016 4.646 4.660 0.002 0.000 0.315 400 W C 1.817 178.341 176.519 0.009 0.000 1.186 400 W CA 0.097 57.457 57.345 0.024 0.000 1.326 400 W CB -0.840 28.631 29.460 0.018 0.000 1.153 400 W HN 0.311 nan 8.180 nan 0.000 0.489 401 R N 0.523 121.144 120.500 0.201 0.000 2.275 401 R HA -0.022 4.320 4.340 0.002 0.000 0.199 401 R C 1.770 178.099 176.300 0.048 0.000 0.989 401 R CA 0.668 56.834 56.100 0.110 0.000 1.016 401 R CB -0.242 30.111 30.300 0.089 0.000 0.918 401 R HN 0.330 nan 8.270 nan 0.000 0.473 402 E N 0.951 121.168 120.200 0.028 0.000 2.371 402 E HA -0.000 4.351 4.350 0.002 0.000 0.194 402 E C 1.715 178.340 176.600 0.041 0.000 1.012 402 E CA 0.170 56.581 56.400 0.019 0.000 0.860 402 E CB 0.260 29.959 29.700 -0.002 0.000 0.811 402 E HN 0.241 nan 8.360 nan 0.000 0.502 403 L N 0.695 121.958 121.223 0.066 0.000 2.179 403 L HA -0.060 4.281 4.340 0.002 0.000 0.208 403 L C 2.002 178.898 176.870 0.044 0.000 1.096 403 L CA 0.415 55.300 54.840 0.074 0.000 0.779 403 L CB -0.246 41.879 42.059 0.110 0.000 0.922 403 L HN 0.150 nan 8.230 nan 0.000 0.443 404 N N -0.161 118.557 118.700 0.030 0.000 2.381 404 N HA -0.144 4.597 4.740 0.002 0.000 0.182 404 N C 1.668 177.176 175.510 -0.004 0.000 1.025 404 N CA 0.782 53.830 53.050 -0.004 0.000 0.888 404 N CB 0.097 38.578 38.487 -0.010 0.000 0.965 404 N HN 0.304 nan 8.380 nan 0.000 0.438 405 E N 1.072 121.278 120.200 0.009 0.000 2.051 405 E HA -0.082 4.269 4.350 0.002 0.000 0.192 405 E C 2.234 178.839 176.600 0.008 0.000 0.991 405 E CA 0.565 56.968 56.400 0.005 0.000 0.799 405 E CB -0.278 29.427 29.700 0.008 0.000 0.748 405 E HN 0.349 nan 8.360 nan 0.000 0.449 406 L N 0.333 121.567 121.223 0.019 0.000 2.056 406 L HA -0.064 4.277 4.340 0.002 0.000 0.207 406 L C 1.710 178.590 176.870 0.017 0.000 1.078 406 L CA 1.116 55.968 54.840 0.020 0.000 0.749 406 L CB -0.653 41.426 42.059 0.034 0.000 0.901 406 L HN 0.037 nan 8.230 nan 0.000 0.433 415 H N 2.192 121.089 119.070 -0.289 0.000 2.481 415 H HA 0.466 5.023 4.556 0.002 0.000 0.273 415 H C -0.642 174.529 175.328 -0.262 0.000 1.145 415 H CA -0.043 55.822 56.048 -0.306 0.000 0.964 415 H CB 1.462 30.956 29.762 -0.446 0.000 1.722 415 H HN 0.495 nan 8.280 nan 0.000 0.573 416 A N 1.071 123.640 122.820 -0.417 0.000 2.408 416 A HA 0.583 4.905 4.320 0.002 0.000 0.295 416 A C -1.515 175.757 177.584 -0.519 0.000 1.040 416 A CA -0.446 51.433 52.037 -0.264 0.000 0.707 416 A CB 0.960 19.905 19.000 -0.091 0.000 1.235 416 A HN 0.209 nan 8.150 nan 0.000 0.418 417 F N 2.605 122.661 119.950 0.177 0.000 2.565 417 F HA 0.597 5.125 4.527 0.002 0.000 0.313 417 F C -0.125 175.763 175.800 0.146 0.000 1.091 417 F CA -0.843 57.245 58.000 0.146 0.000 0.915 417 F CB 2.138 41.227 39.000 0.148 0.000 1.208 417 F HN 0.317 nan 8.300 nan 0.000 0.453 418 I N 4.947 125.697 120.570 0.300 0.000 2.355 418 I HA 0.515 4.686 4.170 0.002 0.000 0.288 418 I C -0.693 175.534 176.117 0.184 0.000 0.999 418 I CA -0.543 60.892 61.300 0.225 0.000 1.163 418 I CB 1.005 39.106 38.000 0.169 0.000 1.316 418 I HN 0.491 nan 8.210 nan 0.000 0.454 419 L N 4.759 126.085 121.223 0.173 0.000 2.393 419 L HA 0.427 4.768 4.340 0.002 0.000 0.260 419 L C 0.810 177.734 176.870 0.089 0.000 1.002 419 L CA -0.353 54.559 54.840 0.120 0.000 0.818 419 L CB 2.918 45.049 42.059 0.120 0.000 1.369 419 L HN 0.559 nan 8.230 nan 0.000 0.412 420 Q N 0.220 120.053 119.800 0.055 0.000 2.240 420 Q HA 0.053 4.394 4.340 0.002 0.000 0.194 420 Q C 0.143 176.150 176.000 0.011 0.000 0.982 420 Q CA 0.140 55.961 55.803 0.029 0.000 0.842 420 Q CB 0.462 29.213 28.738 0.022 0.000 0.941 420 Q HN 0.672 nan 8.270 nan 0.000 0.516 421 D N -0.409 120.001 120.400 0.016 0.000 2.358 421 D HA 0.016 4.657 4.640 0.002 0.000 0.244 421 D C 0.458 176.770 176.300 0.020 0.000 1.163 421 D CA 0.263 54.269 54.000 0.010 0.000 0.945 421 D CB 1.782 42.593 40.800 0.018 0.000 1.152 421 D HN 0.196 nan 8.370 nan 0.000 0.451 422 T N 1.589 116.149 114.554 0.009 0.000 2.857 422 T HA -0.115 4.236 4.350 0.002 0.000 0.266 422 T C 1.746 176.482 174.700 0.060 0.000 1.048 422 T CA 0.815 62.928 62.100 0.022 0.000 1.139 422 T CB 0.062 68.926 68.868 -0.007 0.000 0.874 422 T HN 0.405 nan 8.240 nan 0.000 0.455 423 K N 1.041 121.474 120.400 0.056 0.000 2.209 423 K HA 0.035 4.356 4.320 0.002 0.000 0.204 423 K C 2.342 179.015 176.600 0.123 0.000 1.048 423 K CA 0.914 57.262 56.287 0.103 0.000 0.940 423 K CB -0.191 32.352 32.500 0.071 0.000 0.729 423 K HN 0.296 nan 8.250 nan 0.000 0.451 424 A N 1.011 123.877 122.820 0.076 0.000 1.929 424 A HA -0.102 4.219 4.320 0.002 0.000 0.216 424 A C 1.998 179.616 177.584 0.056 0.000 1.176 424 A CA 0.967 53.038 52.037 0.056 0.000 0.628 424 A CB -0.398 18.626 19.000 0.040 0.000 0.816 424 A HN 0.410 nan 8.150 nan 0.000 0.444 425 L N -1.455 119.814 121.223 0.077 0.000 2.156 425 L HA -0.130 4.211 4.340 0.002 0.000 0.208 425 L C 2.469 179.412 176.870 0.121 0.000 1.095 425 L CA 1.759 56.645 54.840 0.077 0.000 0.770 425 L CB -0.454 41.655 42.059 0.084 0.000 0.914 425 L HN 0.648 nan 8.230 nan 0.000 0.439 426 H N -0.720 118.373 119.070 0.039 0.000 2.353 426 H HA -0.192 4.365 4.556 0.002 0.000 0.298 426 H C 1.947 177.313 175.328 0.064 0.000 1.103 426 H CA 1.854 57.934 56.048 0.054 0.000 1.293 426 H CB 0.356 30.153 29.762 0.060 0.000 1.372 426 H HN 0.478 nan 8.280 nan 0.000 0.501 427 Q N 0.230 120.031 119.800 0.001 0.000 2.020 427 Q HA -0.098 4.243 4.340 0.002 0.000 0.202 427 Q C 2.701 178.725 176.000 0.040 0.000 0.982 427 Q CA 1.248 57.036 55.803 -0.026 0.000 0.838 427 Q CB -0.500 28.252 28.738 0.023 0.000 0.899 427 Q HN 0.373 nan 8.270 nan 0.000 0.423 428 V N 0.745 120.646 119.914 -0.021 0.000 2.515 428 V HA -0.196 3.925 4.120 0.002 0.000 0.250 428 V C 2.053 178.078 176.094 -0.114 0.000 1.058 428 V CA 1.338 63.547 62.300 -0.150 0.000 1.064 428 V CB -0.692 30.907 31.823 -0.373 0.000 0.675 428 V HN 0.176 nan 8.190 nan 0.000 0.461 429 F N 1.150 120.988 119.950 -0.186 0.000 2.269 429 F HA -0.119 4.409 4.527 0.002 0.000 0.301 429 F C 2.382 178.068 175.800 -0.191 0.000 1.082 429 F CA 1.402 59.288 58.000 -0.191 0.000 1.360 429 F CB -0.085 38.837 39.000 -0.130 0.000 1.041 429 F HN 0.141 nan 8.300 nan 0.000 0.512 430 E N -0.453 119.640 120.200 -0.179 0.000 2.110 430 E HA -0.230 4.122 4.350 0.002 0.000 0.193 430 E C 1.928 178.306 176.600 -0.370 0.000 0.988 430 E CA 1.611 57.828 56.400 -0.305 0.000 0.804 430 E CB -0.625 28.885 29.700 -0.317 0.000 0.745 430 E HN 0.584 nan 8.360 nan 0.000 0.458 431 H N -0.702 118.216 119.070 -0.255 0.000 2.547 431 H HA 0.164 4.721 4.556 0.002 0.000 0.272 431 H C 1.664 176.869 175.328 -0.205 0.000 0.989 431 H CA 0.549 56.480 56.048 -0.196 0.000 1.214 431 H CB -0.010 29.661 29.762 -0.152 0.000 1.389 431 H HN 0.054 nan 8.280 nan 0.000 0.577 432 M N 0.263 119.709 119.600 -0.257 0.000 2.595 432 M HA 0.096 4.577 4.480 0.002 0.000 0.248 432 M C -0.383 175.680 176.300 -0.395 0.000 1.119 432 M CA 0.593 55.683 55.300 -0.349 0.000 1.079 432 M CB 0.476 32.672 32.600 -0.673 0.000 1.472 432 M HN 0.073 nan 8.290 nan 0.000 0.501 433 L N -0.013 120.958 121.223 -0.421 0.000 2.329 433 L HA 0.405 4.746 4.340 0.002 0.000 0.279 433 L C -0.709 175.978 176.870 -0.304 0.000 1.014 433 L CA -0.808 53.774 54.840 -0.431 0.000 0.814 433 L CB 1.455 43.179 42.059 -0.558 0.000 1.257 433 L HN -0.148 nan 8.230 nan 0.000 0.424 434 D N 1.775 122.009 120.400 -0.276 0.000 2.381 434 D HA 0.388 5.029 4.640 0.002 0.000 0.235 434 D C 0.080 176.231 176.300 -0.247 0.000 1.068 434 D CA -0.374 53.502 54.000 -0.207 0.000 0.832 434 D CB 1.950 42.665 40.800 -0.141 0.000 1.101 434 D HN 0.198 nan 8.370 nan 0.000 0.515 435 V N 2.599 122.386 119.914 -0.212 0.000 3.604 435 V HA -0.020 4.101 4.120 0.002 0.000 0.277 435 V C 2.183 178.209 176.094 -0.114 0.000 1.399 435 V CA 0.708 62.884 62.300 -0.206 0.000 1.034 435 V CB -0.063 31.647 31.823 -0.189 0.000 0.824 435 V HN 0.658 nan 8.190 nan 0.000 0.439 436 S N 1.098 116.745 115.700 -0.089 0.000 2.420 436 S HA -0.228 4.243 4.470 0.002 0.000 0.237 436 S C 1.508 176.080 174.600 -0.047 0.000 1.023 436 S CA 1.409 59.579 58.200 -0.049 0.000 0.991 436 S CB -0.447 62.729 63.200 -0.040 0.000 0.792 436 S HN 0.648 nan 8.310 nan 0.000 0.488 437 K N 0.427 120.786 120.400 -0.068 0.000 2.520 437 K HA 0.331 4.652 4.320 0.002 0.000 0.205 437 K C -0.402 176.163 176.600 -0.058 0.000 1.035 437 K CA -0.160 56.091 56.287 -0.060 0.000 1.188 437 K CB 0.082 32.538 32.500 -0.073 0.000 0.894 437 K HN 0.235 nan 8.250 nan 0.000 0.497 438 L N 1.674 122.866 121.223 -0.052 0.000 2.701 438 L HA 0.091 4.432 4.340 0.002 0.000 0.237 438 L C 0.885 177.752 176.870 -0.006 0.000 1.204 438 L CA 0.092 54.913 54.840 -0.033 0.000 1.109 438 L CB 0.175 42.212 42.059 -0.037 0.000 1.409 438 L HN 0.076 nan 8.230 nan 0.000 0.428 439 T N -2.841 111.711 114.554 -0.004 0.000 3.227 439 T HA -0.022 4.329 4.350 0.002 0.000 0.257 439 T C 0.760 175.469 174.700 0.015 0.000 1.162 439 T CA -0.132 61.973 62.100 0.008 0.000 1.051 439 T CB -0.500 68.372 68.868 0.007 0.000 0.953 439 T HN 0.462 nan 8.240 nan 0.000 0.535 440 D N 1.453 121.862 120.400 0.015 0.000 2.378 440 D HA -0.026 4.615 4.640 0.002 0.000 0.238 440 D C 0.675 176.990 176.300 0.025 0.000 1.180 440 D CA 0.438 54.450 54.000 0.020 0.000 0.895 440 D CB 1.264 42.077 40.800 0.021 0.000 1.192 440 D HN 0.170 nan 8.370 nan 0.000 0.438 441 T N 2.858 117.426 114.554 0.024 0.000 3.278 441 T HA 0.123 4.474 4.350 0.002 0.000 0.251 441 T C 0.984 175.695 174.700 0.018 0.000 1.039 441 T CA -0.522 61.592 62.100 0.023 0.000 0.935 441 T CB -0.800 68.081 68.868 0.022 0.000 1.034 441 T HN 0.340 nan 8.240 nan 0.000 0.575 442 I N 2.441 123.026 120.570 0.024 0.000 2.815 442 I HA 0.176 4.347 4.170 0.002 0.000 0.291 442 I C 0.720 176.842 176.117 0.008 0.000 1.209 442 I CA -0.511 60.801 61.300 0.019 0.000 1.431 442 I CB 0.200 38.225 38.000 0.041 0.000 1.351 442 I HN 0.458 nan 8.210 nan 0.000 0.585 443 c N 4.807 123.389 118.600 -0.030 0.000 2.365 443 c HA 0.829 5.401 4.570 0.002 0.000 0.349 443 c C 1.190 175.213 174.090 -0.111 0.000 1.191 443 c CA 0.030 56.318 56.329 -0.069 0.000 2.114 443 c CB 0.296 42.736 42.510 -0.117 0.000 2.367 443 c HN 1.288 nan 8.230 nan 0.000 0.530 444 G N 1.455 110.190 108.800 -0.107 0.000 2.198 444 G HA2 -0.116 3.845 3.960 0.002 0.000 0.260 444 G HA3 -0.116 3.845 3.960 0.002 0.000 0.260 444 G C -0.295 174.678 174.900 0.120 0.000 1.025 444 G CA 0.311 45.344 45.100 -0.112 0.000 0.769 444 G HN 1.388 nan 8.290 nan 0.000 0.507 445 V N 0.084 120.097 119.914 0.164 0.000 2.398 445 V HA 0.855 4.976 4.120 0.002 0.000 0.286 445 V C 0.874 177.120 176.094 0.252 0.000 1.026 445 V CA 0.298 62.698 62.300 0.167 0.000 0.868 445 V CB 1.463 33.350 31.823 0.107 0.000 0.982 445 V HN 0.871 nan 8.190 nan 0.000 0.443 446 G N 2.981 111.968 108.800 0.311 0.000 2.798 446 G HA2 0.369 4.330 3.960 0.002 0.000 0.286 446 G HA3 0.369 4.330 3.960 0.002 0.000 0.286 446 G C -1.244 173.722 174.900 0.110 0.000 1.389 446 G CA -0.680 44.523 45.100 0.170 0.000 0.894 446 G HN 0.482 nan 8.290 nan 0.000 0.488 447 N N 0.476 119.163 118.700 -0.022 0.000 2.426 447 N HA 0.213 4.955 4.740 0.002 0.000 0.275 447 N C 0.832 176.316 175.510 -0.042 0.000 1.019 447 N CA -0.523 52.485 53.050 -0.070 0.000 0.941 447 N CB 1.400 39.788 38.487 -0.166 0.000 1.123 447 N HN 0.175 nan 8.380 nan 0.000 0.486 448 M N 0.482 120.037 119.600 -0.075 0.000 2.495 448 M HA 0.040 4.521 4.480 0.002 0.000 0.237 448 M C 0.609 176.852 176.300 -0.095 0.000 1.131 448 M CA 0.187 55.463 55.300 -0.040 0.000 1.032 448 M CB -1.103 31.407 32.600 -0.150 0.000 1.513 448 M HN 0.422 nan 8.290 nan 0.000 0.488 449 S N 0.015 115.634 115.700 -0.135 0.000 2.537 449 S HA 0.807 5.278 4.470 0.002 0.000 0.301 449 S C 0.120 174.694 174.600 -0.043 0.000 1.092 449 S CA -0.779 57.369 58.200 -0.087 0.000 1.048 449 S CB 2.402 65.552 63.200 -0.084 0.000 1.053 449 S HN 0.258 nan 8.310 nan 0.000 0.501 450 A N 2.120 124.940 122.820 0.001 0.000 2.325 450 A HA 0.485 4.806 4.320 0.002 0.000 0.260 450 A C 1.078 178.684 177.584 0.037 0.000 1.133 450 A CA 0.172 52.211 52.037 0.004 0.000 0.801 450 A CB -0.851 18.156 19.000 0.011 0.000 1.092 450 A HN 1.264 nan 8.150 nan 0.000 0.504 451 N N -2.761 115.954 118.700 0.025 0.000 2.951 451 N HA -0.184 4.557 4.740 0.002 0.000 0.218 451 N C 0.165 175.693 175.510 0.031 0.000 0.858 451 N CA 1.755 54.835 53.050 0.050 0.000 1.050 451 N CB -1.796 36.760 38.487 0.114 0.000 1.012 451 N HN 1.288 nan 8.380 nan 0.000 0.611 452 A N 0.557 123.362 122.820 -0.025 0.000 2.316 452 A HA 0.613 4.934 4.320 0.002 0.000 0.284 452 A C 0.778 178.301 177.584 -0.102 0.000 1.115 452 A CA 0.319 52.300 52.037 -0.095 0.000 0.812 452 A CB 0.484 19.385 19.000 -0.166 0.000 1.064 452 A HN 0.496 nan 8.150 nan 0.000 0.489 453 S N 1.480 117.109 115.700 -0.119 0.000 2.576 453 S HA 0.040 4.511 4.470 0.002 0.000 0.272 453 S C 0.379 174.882 174.600 -0.162 0.000 1.352 453 S CA 0.074 58.206 58.200 -0.114 0.000 1.021 453 S CB 0.488 63.640 63.200 -0.079 0.000 0.887 453 S HN 0.646 nan 8.310 nan 0.000 0.542 454 D N 0.793 121.110 120.400 -0.139 0.000 2.149 454 D HA -0.161 4.481 4.640 0.002 0.000 0.198 454 D C 1.843 177.994 176.300 -0.249 0.000 0.990 454 D CA 1.629 55.522 54.000 -0.178 0.000 0.839 454 D CB -0.258 40.459 40.800 -0.137 0.000 0.948 454 D HN 0.720 nan 8.370 nan 0.000 0.460 455 Q N 1.149 120.826 119.800 -0.206 0.000 2.170 455 Q HA -0.135 4.206 4.340 0.002 0.000 0.203 455 Q C 1.689 177.466 176.000 -0.372 0.000 0.976 455 Q CA 1.300 56.965 55.803 -0.231 0.000 0.858 455 Q CB -0.091 28.611 28.738 -0.059 0.000 0.907 455 Q HN 0.334 nan 8.270 nan 0.000 0.433 456 E N -0.778 119.162 120.200 -0.433 0.000 2.152 456 E HA -0.095 4.256 4.350 0.002 0.000 0.192 456 E C 2.004 178.381 176.600 -0.372 0.000 0.983 456 E CA 0.549 56.667 56.400 -0.470 0.000 0.818 456 E CB 0.078 29.497 29.700 -0.468 0.000 0.758 456 E HN 0.303 nan 8.360 nan 0.000 0.467 457 R N -0.198 120.083 120.500 -0.366 0.000 2.093 457 R HA 0.022 4.363 4.340 0.002 0.000 0.224 457 R C 0.615 176.505 176.300 -0.683 0.000 1.101 457 R CA 0.904 56.780 56.100 -0.374 0.000 0.979 457 R CB 0.259 30.392 30.300 -0.278 0.000 0.877 457 R HN -0.107 nan 8.270 nan 0.000 0.441 458 T N 2.275 116.317 114.554 -0.854 0.000 3.466 458 T HA 0.178 4.529 4.350 0.002 0.000 0.297 458 T C -2.203 171.697 174.700 -1.333 0.000 1.640 458 T CA -1.152 59.992 62.100 -1.592 0.000 1.631 458 T CB 1.612 69.695 68.868 -1.308 0.000 0.928 458 T HN 0.070 nan 8.240 nan 0.000 0.688 459 P HA 0.035 nan 4.420 nan 0.000 0.241 459 P C 1.036 178.184 177.300 -0.253 0.000 1.191 459 P CA 0.282 63.124 63.100 -0.430 0.000 0.771 459 P CB -0.117 31.450 31.700 -0.221 0.000 0.929 460 W N -1.139 120.074 121.300 -0.145 0.000 2.863 460 W HA 0.180 4.841 4.660 0.002 0.000 0.258 460 W C 0.678 177.171 176.519 -0.045 0.000 1.298 460 W CA -0.298 56.984 57.345 -0.105 0.000 1.451 460 W CB -1.926 27.447 29.460 -0.145 0.000 1.107 460 W HN -0.098 nan 8.180 nan 0.000 0.641 461 H N 2.216 121.002 119.070 -0.473 0.000 2.929 461 H HA 0.325 4.882 4.556 0.002 0.000 0.317 461 H C -0.067 175.208 175.328 -0.089 0.000 1.031 461 H CA -0.157 55.751 56.048 -0.233 0.000 1.466 461 H CB 0.696 30.225 29.762 -0.389 0.000 1.482 461 H HN 0.004 nan 8.280 nan 0.000 0.561 462 V N 2.338 122.057 119.914 -0.326 0.000 3.001 462 V HA 0.604 4.725 4.120 0.002 0.000 0.314 462 V C -0.038 175.874 176.094 -0.304 0.000 1.099 462 V CA -0.901 61.265 62.300 -0.223 0.000 0.989 462 V CB 2.179 33.947 31.823 -0.091 0.000 1.040 462 V HN 0.740 nan 8.190 nan 0.000 0.434 463 T N 3.984 118.451 114.554 -0.144 0.000 2.794 463 T HA 0.728 5.079 4.350 0.002 0.000 0.280 463 T C -0.363 174.320 174.700 -0.027 0.000 0.987 463 T CA -0.008 62.037 62.100 -0.092 0.000 0.993 463 T CB 0.974 69.825 68.868 -0.029 0.000 0.939 463 T HN 0.620 nan 8.240 nan 0.000 0.449 464 I N 3.214 123.763 120.570 -0.034 0.000 2.441 464 I HA 0.414 4.585 4.170 0.002 0.000 0.295 464 I C 0.026 176.136 176.117 -0.012 0.000 0.994 464 I CA -0.727 60.573 61.300 0.001 0.000 1.144 464 I CB 1.526 39.516 38.000 -0.018 0.000 1.314 464 I HN 0.315 nan 8.210 nan 0.000 0.445 465 K N 7.492 127.917 120.400 0.042 0.000 2.450 465 K HA 0.487 4.808 4.320 0.002 0.000 0.257 465 K C -2.626 174.007 176.600 0.054 0.000 0.953 465 K CA -1.559 54.748 56.287 0.033 0.000 0.844 465 K CB 2.049 34.588 32.500 0.066 0.000 1.103 465 K HN 0.212 nan 8.250 nan 0.000 0.429 466 P HA 0.147 nan 4.420 nan 0.000 0.310 466 P C -0.937 176.439 177.300 0.126 0.000 1.309 466 P CA -0.760 62.238 63.100 -0.169 0.000 0.769 466 P CB 0.659 32.163 31.700 -0.328 0.000 1.327 467 K N 0.292 120.861 120.400 0.282 0.000 2.243 467 K HA 0.213 4.534 4.320 0.002 0.000 0.232 467 K C 0.324 177.009 176.600 0.141 0.000 1.237 467 K CA 0.230 56.668 56.287 0.253 0.000 1.161 467 K CB -0.814 31.878 32.500 0.321 0.000 1.505 467 K HN 0.272 nan 8.250 nan 0.000 0.271 468 S N 1.104 116.855 115.700 0.086 0.000 2.302 468 S HA -0.013 4.458 4.470 0.002 0.000 0.258 468 S C 0.169 174.790 174.600 0.034 0.000 0.957 468 S CA -0.019 58.211 58.200 0.050 0.000 1.330 468 S CB 0.145 63.353 63.200 0.014 0.000 0.982 468 S HN 0.693 nan 8.310 nan 0.000 0.459 469 Q N 0.175 119.994 119.800 0.031 0.000 2.608 469 Q HA -0.221 4.120 4.340 0.002 0.000 0.154 469 Q C -0.149 175.853 176.000 0.004 0.000 1.090 469 Q CA 1.619 57.435 55.803 0.021 0.000 1.183 469 Q CB -1.480 27.273 28.738 0.025 0.000 1.087 469 Q HN 0.781 nan 8.270 nan 0.000 1.015 470 E N 2.784 122.979 120.200 -0.008 0.000 2.491 470 E HA 0.068 4.419 4.350 0.002 0.000 0.250 470 E C -0.089 176.477 176.600 -0.057 0.000 1.061 470 E CA 0.609 56.992 56.400 -0.027 0.000 0.942 470 E CB 0.429 30.106 29.700 -0.037 0.000 0.957 470 E HN 0.228 nan 8.360 nan 0.000 0.480 471 T N 1.223 115.754 114.554 -0.038 0.000 2.898 471 T HA 0.329 4.680 4.350 0.002 0.000 0.301 471 T C 0.146 174.796 174.700 -0.083 0.000 1.049 471 T CA -0.968 61.105 62.100 -0.045 0.000 1.095 471 T CB 1.049 69.912 68.868 -0.008 0.000 0.976 471 T HN 0.391 nan 8.240 nan 0.000 0.539 472 c N 1.405 119.941 118.600 -0.106 0.000 3.236 472 c HA 0.805 5.376 4.570 0.002 0.000 0.312 472 c C -0.422 173.611 174.090 -0.094 0.000 1.374 472 c CA -0.900 55.345 56.329 -0.139 0.000 1.455 472 c CB 2.158 44.489 42.510 -0.299 0.000 1.834 472 c HN 0.931 nan 8.230 nan 0.000 0.460 473 R N 0.323 120.781 120.500 -0.071 0.000 2.923 473 R HA 0.878 5.219 4.340 0.002 0.000 0.252 473 R C 0.026 176.295 176.300 -0.052 0.000 1.130 473 R CA -0.315 55.736 56.100 -0.081 0.000 1.043 473 R CB 1.238 31.550 30.300 0.021 0.000 1.205 473 R HN 1.111 nan 8.270 nan 0.000 0.495 474 G N -1.234 107.525 108.800 -0.069 0.000 2.554 474 G HA2 0.614 4.575 3.960 0.002 0.000 0.306 474 G HA3 0.614 4.575 3.960 0.002 0.000 0.306 474 G C -1.930 173.024 174.900 0.090 0.000 1.320 474 G CA -0.043 45.079 45.100 0.036 0.000 0.800 474 G HN 0.590 nan 8.290 nan 0.000 0.481 475 A N -0.380 122.527 122.820 0.144 0.000 2.398 475 A HA 0.725 5.046 4.320 0.002 0.000 0.301 475 A C -0.504 177.171 177.584 0.150 0.000 1.041 475 A CA -0.553 51.613 52.037 0.216 0.000 0.711 475 A CB 1.175 20.306 19.000 0.218 0.000 1.240 475 A HN 0.810 nan 8.150 nan 0.000 0.420 476 L N 3.153 124.468 121.223 0.154 0.000 2.513 476 L HA 0.131 4.472 4.340 0.002 0.000 0.272 476 L C 1.169 178.094 176.870 0.092 0.000 1.187 476 L CA 0.236 55.138 54.840 0.104 0.000 0.895 476 L CB 0.488 42.594 42.059 0.078 0.000 1.147 476 L HN 0.848 nan 8.230 nan 0.000 0.483 477 I N -0.580 120.045 120.570 0.092 0.000 4.139 477 I HA 0.239 4.410 4.170 0.002 0.000 0.335 477 I C 0.759 176.905 176.117 0.049 0.000 1.327 477 I CA -0.050 61.279 61.300 0.048 0.000 1.112 477 I CB 0.543 38.572 38.000 0.048 0.000 1.058 477 I HN 0.608 nan 8.210 nan 0.000 0.396 478 S N 0.640 116.399 115.700 0.098 0.000 3.003 478 S HA 0.233 4.704 4.470 0.002 0.000 0.313 478 S C -0.034 174.611 174.600 0.074 0.000 1.230 478 S CA 0.156 58.409 58.200 0.089 0.000 0.977 478 S CB 0.665 63.945 63.200 0.134 0.000 1.340 478 S HN 0.236 nan 8.310 nan 0.000 0.608 479 D N 0.171 120.613 120.400 0.069 0.000 2.317 479 D HA 0.008 4.649 4.640 0.002 0.000 0.211 479 D C 1.057 177.339 176.300 -0.031 0.000 0.966 479 D CA 1.309 55.321 54.000 0.020 0.000 0.876 479 D CB -0.373 40.445 40.800 0.030 0.000 0.927 479 D HN 0.773 nan 8.370 nan 0.000 0.519 480 Q N -2.152 117.646 119.800 -0.002 0.000 2.013 480 Q HA 0.224 4.565 4.340 0.002 0.000 0.233 480 Q C -1.266 174.569 176.000 -0.275 0.000 0.834 480 Q CA -0.753 54.958 55.803 -0.154 0.000 1.040 480 Q CB -0.543 28.088 28.738 -0.179 0.000 1.248 480 Q HN 0.118 nan 8.270 nan 0.000 0.425 481 W N 1.622 122.894 121.300 -0.048 0.000 2.656 481 W HA 0.596 5.257 4.660 0.002 0.000 0.327 481 W C -0.586 175.924 176.519 -0.014 0.000 1.041 481 W CA -0.890 56.441 57.345 -0.024 0.000 1.229 481 W CB 2.231 31.686 29.460 -0.009 0.000 1.397 481 W HN 0.074 nan 8.180 nan 0.000 0.479 482 V N 3.200 123.254 119.914 0.234 0.000 2.604 482 V HA 0.686 4.807 4.120 0.002 0.000 0.305 482 V C -1.384 174.848 176.094 0.229 0.000 1.043 482 V CA -1.184 61.221 62.300 0.175 0.000 0.888 482 V CB 1.411 33.286 31.823 0.087 0.000 0.995 482 V HN 0.429 nan 8.190 nan 0.000 0.429 483 L N 4.896 126.237 121.223 0.196 0.000 2.275 483 L HA 0.870 5.211 4.340 0.002 0.000 0.288 483 L C 0.189 177.162 176.870 0.172 0.000 1.046 483 L CA 1.126 56.090 54.840 0.206 0.000 0.805 483 L CB 1.298 43.462 42.059 0.176 0.000 1.193 483 L HN 1.188 nan 8.230 nan 0.000 0.426 484 T N 3.156 117.818 114.554 0.180 0.000 2.681 484 T HA 0.824 5.175 4.350 0.002 0.000 0.296 484 T C -1.289 173.447 174.700 0.060 0.000 1.157 484 T CA -0.087 62.076 62.100 0.105 0.000 1.025 484 T CB 1.194 70.112 68.868 0.082 0.000 1.441 484 T HN 0.827 nan 8.240 nan 0.000 0.504 485 A N 0.561 123.340 122.820 -0.069 0.000 2.309 485 A HA 0.728 5.049 4.320 0.002 0.000 0.298 485 A C 1.370 178.758 177.584 -0.325 0.000 1.165 485 A CA 0.193 52.157 52.037 -0.121 0.000 0.821 485 A CB 0.415 19.386 19.000 -0.047 0.000 1.102 485 A HN 1.161 nan 8.150 nan 0.000 0.500 486 A N 1.373 123.990 122.820 -0.339 0.000 1.969 486 A HA -0.118 4.204 4.320 0.002 0.000 0.218 486 A C 1.710 178.859 177.584 -0.726 0.000 1.169 486 A CA 1.595 53.336 52.037 -0.494 0.000 0.635 486 A CB -0.880 17.673 19.000 -0.744 0.000 0.810 486 A HN 1.083 nan 8.150 nan 0.000 0.445 487 H N -1.714 116.901 119.070 -0.758 0.000 2.567 487 H HA -0.020 4.537 4.556 0.002 0.000 0.276 487 H C 1.427 176.586 175.328 -0.282 0.000 1.016 487 H CA 1.177 57.027 56.048 -0.330 0.000 1.186 487 H CB -0.798 29.054 29.762 0.150 0.000 1.351 487 H HN 0.407 nan 8.280 nan 0.000 0.605 488 c N 0.251 118.255 118.600 -0.994 0.000 2.481 488 c HA 0.091 4.662 4.570 0.002 0.000 0.275 488 c C 1.034 174.515 174.090 -1.016 0.000 1.419 488 c CA 0.057 55.715 56.329 -1.118 0.000 1.773 488 c CB -1.322 40.316 42.510 -1.455 0.000 1.862 488 c HN 0.449 nan 8.230 nan 0.000 0.530 489 F N 0.296 120.045 119.950 -0.336 0.000 2.893 489 F HA 0.309 4.837 4.527 0.002 0.000 0.340 489 F C 1.002 176.782 175.800 -0.034 0.000 1.300 489 F CA -0.319 57.500 58.000 -0.303 0.000 1.227 489 F CB -0.271 38.479 39.000 -0.417 0.000 1.044 489 F HN -0.068 nan 8.300 nan 0.000 0.512 490 R N 1.020 121.572 120.500 0.087 0.000 4.680 490 R HA 0.092 4.433 4.340 0.002 0.000 0.222 490 R C -0.210 176.190 176.300 0.167 0.000 1.803 490 R CA 0.185 56.380 56.100 0.158 0.000 1.560 490 R CB -0.228 30.157 30.300 0.142 0.000 1.412 490 R HN 0.262 nan 8.270 nan 0.000 0.815 491 D N -0.299 120.225 120.400 0.206 0.000 2.601 491 D HA 0.124 4.765 4.640 0.002 0.000 0.350 491 D C -0.072 176.362 176.300 0.223 0.000 1.386 491 D CA 0.441 54.558 54.000 0.194 0.000 0.929 491 D CB 1.173 42.077 40.800 0.173 0.000 1.456 491 D HN 0.480 nan 8.370 nan 0.000 0.430 492 G N 0.647 109.606 108.800 0.265 0.000 2.375 492 G HA2 -0.129 3.832 3.960 0.002 0.000 0.663 492 G HA3 -0.129 3.832 3.960 0.002 0.000 0.663 492 G C -0.073 175.043 174.900 0.360 0.000 1.391 492 G CA -0.695 44.554 45.100 0.248 0.000 0.949 492 G HN -0.023 nan 8.290 nan 0.000 0.646 493 N N -0.189 118.646 118.700 0.226 0.000 2.280 493 N HA 0.045 4.786 4.740 0.002 0.000 0.192 493 N C 0.060 175.470 175.510 -0.166 0.000 1.109 493 N CA 0.018 53.179 53.050 0.186 0.000 0.855 493 N CB 0.633 39.202 38.487 0.136 0.000 0.974 493 N HN 0.605 nan 8.380 nan 0.000 0.482 494 D N 1.308 121.592 120.400 -0.194 0.000 2.346 494 D HA -0.061 4.580 4.640 0.002 0.000 0.267 494 D C 1.190 176.938 176.300 -0.921 0.000 1.320 494 D CA -0.024 53.703 54.000 -0.455 0.000 0.951 494 D CB 0.291 40.941 40.800 -0.251 0.000 1.079 494 D HN 0.388 nan 8.370 nan 0.000 0.509 495 H N 0.381 118.782 119.070 -1.115 0.000 2.548 495 H HA 0.054 4.611 4.556 0.002 0.000 0.268 495 H C 1.548 176.351 175.328 -0.876 0.000 0.975 495 H CA 0.695 55.692 56.048 -1.753 0.000 1.195 495 H CB -0.298 28.706 29.762 -1.263 0.000 1.397 495 H HN 0.208 nan 8.280 nan 0.000 0.572 496 S N -0.165 115.170 115.700 -0.607 0.000 2.595 496 S HA -0.027 4.444 4.470 0.002 0.000 0.235 496 S C 1.304 175.825 174.600 -0.132 0.000 0.974 496 S CA 0.489 58.541 58.200 -0.247 0.000 0.942 496 S CB -0.278 62.766 63.200 -0.261 0.000 0.766 496 S HN 0.375 nan 8.310 nan 0.000 0.536 497 L N -0.102 121.033 121.223 -0.147 0.000 2.858 497 L HA 0.476 4.817 4.340 0.002 0.000 0.251 497 L C -0.461 176.594 176.870 0.307 0.000 1.149 497 L CA -0.204 54.678 54.840 0.070 0.000 0.955 497 L CB 0.306 42.427 42.059 0.104 0.000 1.289 497 L HN 0.326 nan 8.230 nan 0.000 0.542 498 W N 0.943 122.282 121.300 0.066 0.000 2.381 498 W HA 0.568 5.229 4.660 0.002 0.000 0.329 498 W C 0.216 176.781 176.519 0.075 0.000 1.157 498 W CA -0.937 56.461 57.345 0.088 0.000 1.240 498 W CB 0.352 29.866 29.460 0.091 0.000 1.199 498 W HN -0.192 nan 8.180 nan 0.000 0.579 499 R N 1.229 121.913 120.500 0.306 0.000 2.670 499 R HA 0.648 4.989 4.340 0.002 0.000 0.289 499 R C -1.195 175.216 176.300 0.186 0.000 0.965 499 R CA -1.264 54.958 56.100 0.202 0.000 0.899 499 R CB 1.943 32.326 30.300 0.138 0.000 1.173 499 R HN 0.225 nan 8.270 nan 0.000 0.456 500 V N 2.418 122.440 119.914 0.181 0.000 2.417 500 V HA 0.292 4.413 4.120 0.002 0.000 0.291 500 V C -0.227 175.968 176.094 0.168 0.000 1.024 500 V CA -0.865 61.522 62.300 0.145 0.000 0.861 500 V CB 1.860 33.748 31.823 0.109 0.000 0.985 500 V HN 0.621 nan 8.190 nan 0.000 0.436 501 N N 3.243 122.008 118.700 0.109 0.000 2.469 501 N HA 0.568 5.309 4.740 0.002 0.000 0.253 501 N C -0.866 174.697 175.510 0.088 0.000 0.970 501 N CA -0.155 52.969 53.050 0.123 0.000 0.940 501 N CB 1.480 40.021 38.487 0.091 0.000 1.128 501 N HN 0.448 nan 8.380 nan 0.000 0.503 502 V N 1.261 121.262 119.914 0.146 0.000 2.732 502 V HA 0.635 4.756 4.120 0.002 0.000 0.310 502 V C 1.113 177.269 176.094 0.103 0.000 1.053 502 V CA -0.935 61.409 62.300 0.073 0.000 0.957 502 V CB 1.716 33.539 31.823 -0.001 0.000 1.018 502 V HN 0.694 nan 8.190 nan 0.000 0.452 503 G N 1.183 110.021 108.800 0.062 0.000 2.491 503 G HA2 0.404 4.365 3.960 0.002 0.000 0.242 503 G HA3 0.404 4.365 3.960 0.002 0.000 0.242 503 G C -0.918 174.036 174.900 0.090 0.000 1.266 503 G CA 0.216 45.367 45.100 0.086 0.000 0.844 503 G HN 0.789 nan 8.290 nan 0.000 0.571 504 D N 0.785 121.193 120.400 0.014 0.000 2.879 504 D HA 0.464 5.105 4.640 0.002 0.000 0.236 504 D C -1.815 174.224 176.300 -0.435 0.000 1.171 504 D CA -1.685 52.263 54.000 -0.087 0.000 0.868 504 D CB 2.601 43.390 40.800 -0.018 0.000 1.598 504 D HN 0.059 nan 8.370 nan 0.000 0.497 505 P HA -0.044 nan 4.420 nan 0.000 0.222 505 P C 0.708 177.767 177.300 -0.402 0.000 1.153 505 P CA 0.876 63.561 63.100 -0.692 0.000 0.798 505 P CB 0.326 31.884 31.700 -0.237 0.000 0.796 506 K N -0.896 119.363 120.400 -0.235 0.000 2.141 506 K HA 0.162 4.483 4.320 0.002 0.000 0.202 506 K C 1.172 177.671 176.600 -0.168 0.000 1.045 506 K CA 0.482 56.676 56.287 -0.154 0.000 0.971 506 K CB -0.881 31.571 32.500 -0.080 0.000 0.795 506 K HN -0.001 nan 8.250 nan 0.000 0.459 507 S N 1.680 117.295 115.700 -0.141 0.000 2.576 507 S HA 0.011 4.482 4.470 0.002 0.000 0.276 507 S C 1.135 175.545 174.600 -0.315 0.000 1.339 507 S CA -0.183 57.933 58.200 -0.141 0.000 1.039 507 S CB 1.491 64.732 63.200 0.069 0.000 0.902 507 S HN 0.257 nan 8.310 nan 0.000 0.516 508 Q N 2.499 121.894 119.800 -0.674 0.000 2.163 508 Q HA -0.007 4.334 4.340 0.002 0.000 0.198 508 Q C 0.789 176.477 176.000 -0.520 0.000 0.954 508 Q CA 1.068 56.418 55.803 -0.754 0.000 0.851 508 Q CB 0.015 28.030 28.738 -1.205 0.000 0.928 508 Q HN 0.902 nan 8.270 nan 0.000 0.459 509 W N 0.666 121.961 121.300 -0.009 0.000 3.197 509 W HA 0.354 5.015 4.660 0.002 0.000 0.274 509 W C 0.722 177.248 176.519 0.011 0.000 1.297 509 W CA 0.491 57.837 57.345 0.003 0.000 1.662 509 W CB -0.018 29.443 29.460 0.002 0.000 1.106 509 W HN 0.265 nan 8.180 nan 0.000 0.663 510 G N 2.123 111.040 108.800 0.196 0.000 2.716 510 G HA2 -0.220 3.741 3.960 0.002 0.000 0.686 510 G HA3 -0.220 3.741 3.960 0.002 0.000 0.686 510 G C -0.349 174.661 174.900 0.183 0.000 1.337 510 G CA -0.929 44.260 45.100 0.148 0.000 0.829 510 G HN -0.100 nan 8.290 nan 0.000 0.599 511 K N 1.100 121.603 120.400 0.172 0.000 2.368 511 K HA 0.220 4.541 4.320 0.002 0.000 0.282 511 K C 0.995 177.727 176.600 0.220 0.000 1.035 511 K CA 0.248 56.628 56.287 0.156 0.000 0.973 511 K CB 1.033 33.646 32.500 0.189 0.000 0.957 511 K HN 0.815 nan 8.250 nan 0.000 0.474 512 E N 2.640 122.889 120.200 0.081 0.000 2.191 512 E HA 0.364 4.715 4.350 0.002 0.000 0.278 512 E C -1.120 175.487 176.600 0.012 0.000 0.972 512 E CA -0.598 55.879 56.400 0.128 0.000 0.804 512 E CB 0.727 30.467 29.700 0.067 0.000 1.110 512 E HN 0.151 nan 8.360 nan 0.000 0.394 513 F N 2.122 122.082 119.950 0.016 0.000 2.522 513 F HA 0.407 4.935 4.527 0.002 0.000 0.324 513 F C -0.129 175.677 175.800 0.009 0.000 1.077 513 F CA -0.940 57.061 58.000 0.002 0.000 0.944 513 F CB 1.384 40.378 39.000 -0.010 0.000 1.175 513 F HN 0.389 nan 8.300 nan 0.000 0.468 514 L N 2.672 123.975 121.223 0.133 0.000 2.431 514 L HA 0.549 4.890 4.340 0.002 0.000 0.260 514 L C -0.774 176.133 176.870 0.061 0.000 1.098 514 L CA -0.972 53.921 54.840 0.087 0.000 0.800 514 L CB 0.836 42.913 42.059 0.031 0.000 1.210 514 L HN 0.351 nan 8.230 nan 0.000 0.465 515 I N 0.183 120.756 120.570 0.004 0.000 2.377 515 I HA 0.109 4.280 4.170 0.002 0.000 0.293 515 I C 1.011 176.949 176.117 -0.298 0.000 0.987 515 I CA 0.174 61.380 61.300 -0.158 0.000 1.185 515 I CB 1.653 39.539 38.000 -0.190 0.000 1.341 515 I HN 0.695 nan 8.210 nan 0.000 0.455 516 E N 5.987 125.977 120.200 -0.349 0.000 2.086 516 E HA -0.023 4.328 4.350 0.002 0.000 0.190 516 E C -0.072 176.228 176.600 -0.500 0.000 0.975 516 E CA 0.867 57.085 56.400 -0.303 0.000 0.813 516 E CB 0.468 30.031 29.700 -0.229 0.000 0.768 516 E HN 0.646 nan 8.360 nan 0.000 0.457 517 K N -1.297 118.709 120.400 -0.657 0.000 2.575 517 K HA 0.664 4.986 4.320 0.002 0.000 0.279 517 K C -1.631 174.689 176.600 -0.467 0.000 0.969 517 K CA -0.828 55.102 56.287 -0.595 0.000 0.868 517 K CB 1.708 34.088 32.500 -0.199 0.000 1.457 517 K HN -0.004 nan 8.250 nan 0.000 0.426 518 A N 1.225 123.894 122.820 -0.253 0.000 2.355 518 A HA 0.702 5.023 4.320 0.002 0.000 0.324 518 A C -1.039 176.579 177.584 0.057 0.000 1.117 518 A CA -0.866 51.135 52.037 -0.061 0.000 0.785 518 A CB 1.687 20.680 19.000 -0.012 0.000 1.254 518 A HN 0.404 nan 8.150 nan 0.000 0.453 519 V N 3.625 123.616 119.914 0.127 0.000 2.327 519 V HA 0.268 4.389 4.120 0.002 0.000 0.272 519 V C -0.434 175.831 176.094 0.285 0.000 1.019 519 V CA 0.017 62.376 62.300 0.098 0.000 0.814 519 V CB 0.427 32.129 31.823 -0.203 0.000 1.040 519 V HN 0.729 nan 8.190 nan 0.000 0.440 520 I N 2.423 123.156 120.570 0.272 0.000 2.395 520 I HA 0.235 4.406 4.170 0.002 0.000 0.289 520 I C 1.095 177.394 176.117 0.303 0.000 1.023 520 I CA 0.060 61.530 61.300 0.284 0.000 1.350 520 I CB 1.581 39.723 38.000 0.237 0.000 1.409 520 I HN 0.523 nan 8.210 nan 0.000 0.507 521 S N 7.922 123.699 115.700 0.128 0.000 2.593 521 S HA 0.013 4.484 4.470 0.002 0.000 0.300 521 S C -0.988 173.683 174.600 0.118 0.000 1.267 521 S CA -0.896 57.255 58.200 -0.082 0.000 1.065 521 S CB 0.539 63.422 63.200 -0.530 0.000 0.807 521 S HN 0.483 nan 8.310 nan 0.000 0.499 522 P HA 0.047 nan 4.420 nan 0.000 0.226 522 P C 1.179 178.554 177.300 0.125 0.000 1.153 522 P CA 0.885 64.087 63.100 0.170 0.000 0.777 522 P CB -0.156 31.657 31.700 0.190 0.000 0.794 523 G N -1.093 107.757 108.800 0.082 0.000 2.777 523 G HA2 -0.047 3.914 3.960 0.002 0.000 0.211 523 G HA3 -0.047 3.914 3.960 0.002 0.000 0.211 523 G C 0.143 175.098 174.900 0.092 0.000 1.149 523 G CA -0.299 44.843 45.100 0.070 0.000 0.785 523 G HN 0.217 nan 8.290 nan 0.000 0.536 524 F N 1.796 121.729 119.950 -0.029 0.000 2.484 524 F HA 0.464 4.991 4.527 0.001 0.000 0.360 524 F C -0.550 175.245 175.800 -0.008 0.000 1.101 524 F CA -0.755 57.223 58.000 -0.036 0.000 1.251 524 F CB 1.104 40.081 39.000 -0.039 0.000 1.132 524 F HN -0.024 nan 8.300 nan 0.000 0.570 525 D N 5.297 125.168 120.400 -0.880 0.000 2.296 525 D HA 0.080 4.721 4.640 0.002 0.000 0.224 525 D C 0.348 176.194 176.300 -0.758 0.000 1.324 525 D CA -0.275 53.363 54.000 -0.603 0.000 0.940 525 D CB 0.805 41.495 40.800 -0.182 0.000 1.492 525 D HN 0.325 nan 8.370 nan 0.000 0.531 526 V N 2.597 121.866 119.914 -1.075 0.000 2.282 526 V HA -0.212 3.909 4.120 0.002 0.000 0.249 526 V C 1.696 177.336 176.094 -0.756 0.000 1.057 526 V CA 1.742 63.388 62.300 -1.089 0.000 1.032 526 V CB -0.544 30.501 31.823 -1.296 0.000 0.645 526 V HN 0.547 nan 8.190 nan 0.000 0.447 527 F N -0.211 119.623 119.950 -0.193 0.000 2.660 527 F HA 0.485 5.013 4.527 0.002 0.000 0.297 527 F C 1.847 177.589 175.800 -0.097 0.000 1.132 527 F CA 0.340 58.271 58.000 -0.116 0.000 1.372 527 F CB -0.567 38.385 39.000 -0.080 0.000 1.003 527 F HN 0.023 nan 8.300 nan 0.000 0.524 528 A N 0.191 123.000 122.820 -0.018 0.000 1.969 528 A HA -0.127 4.194 4.320 0.002 0.000 0.218 528 A C 1.891 179.421 177.584 -0.089 0.000 1.169 528 A CA 1.280 53.295 52.037 -0.037 0.000 0.635 528 A CB -0.234 18.743 19.000 -0.039 0.000 0.810 528 A HN 0.201 nan 8.150 nan 0.000 0.445 529 K N -0.437 119.891 120.400 -0.120 0.000 2.493 529 K HA 0.204 4.525 4.320 0.002 0.000 0.207 529 K C 1.377 177.945 176.600 -0.053 0.000 1.033 529 K CA -0.006 56.183 56.287 -0.163 0.000 1.161 529 K CB 0.286 32.597 32.500 -0.316 0.000 0.873 529 K HN 0.387 nan 8.250 nan 0.000 0.491 530 K N 0.627 121.032 120.400 0.008 0.000 2.057 530 K HA -0.127 4.194 4.320 0.002 0.000 0.207 530 K C 0.707 177.311 176.600 0.006 0.000 1.049 530 K CA 1.557 57.869 56.287 0.041 0.000 0.931 530 K CB 0.150 32.694 32.500 0.072 0.000 0.714 530 K HN 0.159 nan 8.250 nan 0.000 0.440 531 N N 0.719 119.411 118.700 -0.013 0.000 2.309 531 N HA -0.117 4.624 4.740 0.002 0.000 0.182 531 N C 1.270 176.766 175.510 -0.024 0.000 1.018 531 N CA 0.865 53.904 53.050 -0.020 0.000 0.876 531 N CB 0.031 38.502 38.487 -0.025 0.000 0.972 531 N HN 0.190 nan 8.380 nan 0.000 0.434 532 Q N -1.017 118.761 119.800 -0.036 0.000 2.472 532 Q HA 0.260 4.601 4.340 0.002 0.000 0.208 532 Q C 1.294 177.287 176.000 -0.013 0.000 0.958 532 Q CA 0.776 56.556 55.803 -0.039 0.000 0.932 532 Q CB 0.298 28.991 28.738 -0.075 0.000 1.007 532 Q HN 0.409 nan 8.270 nan 0.000 0.508 533 G N -0.153 108.650 108.800 0.005 0.000 2.307 533 G HA2 -0.237 3.724 3.960 0.002 0.000 0.210 533 G HA3 -0.237 3.724 3.960 0.002 0.000 0.210 533 G C 0.121 175.064 174.900 0.071 0.000 1.005 533 G CA -0.312 44.807 45.100 0.033 0.000 0.634 533 G HN 0.274 nan 8.290 nan 0.000 0.496 534 I N 2.541 123.158 120.570 0.078 0.000 2.494 534 I HA 0.202 4.373 4.170 0.002 0.000 0.289 534 I C 1.892 178.080 176.117 0.119 0.000 1.106 534 I CA -0.201 61.197 61.300 0.164 0.000 1.369 534 I CB 0.770 38.828 38.000 0.097 0.000 1.410 534 I HN 0.131 nan 8.210 nan 0.000 0.523 535 L N 5.588 126.876 121.223 0.109 0.000 2.131 535 L HA 0.031 4.372 4.340 0.002 0.000 0.206 535 L C 0.518 177.426 176.870 0.064 0.000 1.087 535 L CA 1.164 56.063 54.840 0.098 0.000 0.767 535 L CB -0.111 41.978 42.059 0.050 0.000 0.917 535 L HN 0.605 nan 8.230 nan 0.000 0.441 536 E N -0.528 119.656 120.200 -0.026 0.000 2.216 536 E HA 0.306 4.657 4.350 0.002 0.000 0.260 536 E C -1.495 174.956 176.600 -0.249 0.000 0.880 536 E CA -0.433 55.816 56.400 -0.252 0.000 0.765 536 E CB 2.102 31.672 29.700 -0.216 0.000 1.174 536 E HN -0.101 nan 8.360 nan 0.000 0.417 537 F N 2.547 122.126 119.950 -0.618 0.000 2.518 537 F HA 0.346 4.874 4.527 0.001 0.000 0.323 537 F C -1.079 174.341 175.800 -0.633 0.000 1.129 537 F CA -0.715 56.977 58.000 -0.514 0.000 0.920 537 F CB 0.755 39.562 39.000 -0.322 0.000 1.160 537 F HN 0.419 nan 8.300 nan 0.000 0.440 538 Y N 4.387 124.069 120.300 -1.029 0.000 2.708 538 Y HA 0.347 4.898 4.550 0.001 0.000 0.287 538 Y C 1.279 177.017 175.900 -0.271 0.000 1.145 538 Y CA -0.460 57.351 58.100 -0.481 0.000 1.249 538 Y CB 0.352 38.621 38.460 -0.318 0.000 1.152 538 Y HN 0.742 nan 8.280 nan 0.000 0.532 539 G N -0.119 108.075 108.800 -1.011 0.000 2.432 539 G HA2 0.069 4.031 3.960 0.002 0.000 0.239 539 G HA3 0.069 4.031 3.960 0.002 0.000 0.239 539 G C 0.105 174.950 174.900 -0.091 0.000 1.291 539 G CA -0.032 44.778 45.100 -0.485 0.000 0.863 539 G HN 0.521 nan 8.290 nan 0.000 0.560 540 D N -0.189 120.160 120.400 -0.085 0.000 2.751 540 D HA -0.159 4.482 4.640 0.002 0.000 0.233 540 D C 0.199 176.520 176.300 0.036 0.000 1.149 540 D CA 1.479 55.433 54.000 -0.078 0.000 0.682 540 D CB -0.549 40.212 40.800 -0.065 0.000 1.068 540 D HN 0.601 nan 8.370 nan 0.000 0.429 541 D N 0.831 121.308 120.400 0.129 0.000 2.551 541 D HA 0.395 5.036 4.640 0.002 0.000 0.223 541 D C -0.035 176.229 176.300 -0.059 0.000 1.144 541 D CA -0.019 54.046 54.000 0.108 0.000 1.025 541 D CB -0.229 40.805 40.800 0.389 0.000 1.085 541 D HN 0.449 nan 8.370 nan 0.000 0.506 542 I N 0.947 121.396 120.570 -0.202 0.000 2.841 542 I HA 0.660 4.831 4.170 0.002 0.000 0.298 542 I C -1.886 174.148 176.117 -0.138 0.000 1.304 542 I CA -0.627 60.567 61.300 -0.177 0.000 1.019 542 I CB 1.743 39.577 38.000 -0.278 0.000 1.282 542 I HN 0.261 nan 8.210 nan 0.000 0.432 543 A N 7.126 130.039 122.820 0.155 0.000 2.574 543 A HA 0.818 5.139 4.320 0.002 0.000 0.297 543 A C -2.178 175.676 177.584 0.451 0.000 1.062 543 A CA -0.482 51.774 52.037 0.366 0.000 0.686 543 A CB 1.773 20.988 19.000 0.357 0.000 1.285 543 A HN 0.601 nan 8.150 nan 0.000 0.403 544 L N 1.853 123.349 121.223 0.455 0.000 2.381 544 L HA 0.573 4.914 4.340 0.002 0.000 0.274 544 L C -1.040 176.055 176.870 0.375 0.000 0.988 544 L CA -0.385 54.706 54.840 0.417 0.000 0.824 544 L CB 1.799 44.054 42.059 0.327 0.000 1.263 544 L HN 0.616 nan 8.230 nan 0.000 0.410 545 L N 3.577 124.968 121.223 0.280 0.000 2.313 545 L HA 0.505 4.846 4.340 0.002 0.000 0.283 545 L C -0.182 176.481 176.870 -0.345 0.000 1.013 545 L CA -0.609 54.239 54.840 0.014 0.000 0.816 545 L CB 1.783 43.880 42.059 0.063 0.000 1.236 545 L HN 0.527 nan 8.230 nan 0.000 0.419 546 K N 4.291 124.218 120.400 -0.788 0.000 2.248 546 K HA 0.496 4.818 4.320 0.002 0.000 0.281 546 K C -0.535 175.707 176.600 -0.598 0.000 1.054 546 K CA -0.549 55.021 56.287 -1.194 0.000 0.903 546 K CB 0.809 32.446 32.500 -1.439 0.000 1.077 546 K HN 0.523 nan 8.250 nan 0.000 0.474 547 L N 3.179 124.129 121.223 -0.456 0.000 2.464 547 L HA 0.158 4.499 4.340 0.002 0.000 0.264 547 L C 1.427 178.213 176.870 -0.141 0.000 1.199 547 L CA -0.294 54.425 54.840 -0.202 0.000 0.818 547 L CB 0.921 42.892 42.059 -0.145 0.000 1.102 547 L HN 0.821 nan 8.230 nan 0.000 0.473 548 A N 0.875 123.686 122.820 -0.016 0.000 2.119 548 A HA 0.041 4.362 4.320 0.002 0.000 0.216 548 A C 0.727 178.324 177.584 0.022 0.000 1.152 548 A CA 0.831 52.855 52.037 -0.022 0.000 0.708 548 A CB 0.025 19.019 19.000 -0.009 0.000 0.805 548 A HN 0.734 nan 8.150 nan 0.000 0.460 549 Q N -0.822 119.052 119.800 0.123 0.000 2.421 549 Q HA 0.393 4.734 4.340 0.002 0.000 0.280 549 Q C -1.367 174.755 176.000 0.202 0.000 1.085 549 Q CA -0.783 55.109 55.803 0.148 0.000 0.807 549 Q CB 1.678 30.496 28.738 0.133 0.000 1.405 549 Q HN 0.197 nan 8.270 nan 0.000 0.419 550 K N 0.381 120.859 120.400 0.129 0.000 2.436 550 K HA 0.192 4.513 4.320 0.002 0.000 0.275 550 K C -0.497 176.199 176.600 0.159 0.000 0.999 550 K CA 0.020 56.361 56.287 0.089 0.000 0.980 550 K CB 0.538 33.076 32.500 0.063 0.000 0.919 550 K HN 0.250 nan 8.250 nan 0.000 0.484 551 V N 4.659 124.576 119.914 0.004 0.000 2.461 551 V HA 0.085 4.206 4.120 0.002 0.000 0.275 551 V C -0.061 176.066 176.094 0.055 0.000 1.047 551 V CA -0.519 61.773 62.300 -0.012 0.000 0.955 551 V CB 0.994 32.676 31.823 -0.235 0.000 0.988 551 V HN 0.629 nan 8.190 nan 0.000 0.471 552 K N 5.767 126.231 120.400 0.108 0.000 2.402 552 K HA 0.215 4.536 4.320 0.002 0.000 0.285 552 K C -0.049 176.582 176.600 0.052 0.000 1.054 552 K CA -0.143 56.188 56.287 0.073 0.000 1.001 552 K CB 0.178 32.724 32.500 0.077 0.000 0.946 552 K HN 0.462 nan 8.250 nan 0.000 0.473 553 M N 2.587 122.210 119.600 0.038 0.000 2.252 553 M HA 0.015 4.496 4.480 0.002 0.000 0.348 553 M C 0.507 176.829 176.300 0.037 0.000 1.334 553 M CA 0.623 55.944 55.300 0.034 0.000 1.071 553 M CB -0.082 32.536 32.600 0.030 0.000 1.763 553 M HN 0.835 nan 8.290 nan 0.000 0.452 554 S N 0.978 116.704 115.700 0.045 0.000 2.790 554 S HA 0.462 4.933 4.470 0.002 0.000 0.292 554 S C 0.756 175.389 174.600 0.055 0.000 1.197 554 S CA -0.074 58.158 58.200 0.053 0.000 0.851 554 S CB 0.836 64.078 63.200 0.070 0.000 1.217 554 S HN 0.680 nan 8.310 nan 0.000 0.526 555 T N -1.658 112.942 114.554 0.077 0.000 3.051 555 T HA 0.019 4.370 4.350 0.002 0.000 0.269 555 T C 0.925 175.569 174.700 -0.093 0.000 1.127 555 T CA 1.719 63.825 62.100 0.011 0.000 1.107 555 T CB -0.651 68.230 68.868 0.021 0.000 0.898 555 T HN 0.733 nan 8.240 nan 0.000 0.517 556 H N 0.747 119.783 119.070 -0.056 0.000 2.885 556 H HA 0.696 5.253 4.556 0.002 0.000 0.260 556 H C 0.650 175.934 175.328 -0.074 0.000 0.985 556 H CA 0.191 56.194 56.048 -0.075 0.000 1.210 556 H CB 0.809 30.536 29.762 -0.058 0.000 1.466 556 H HN 0.509 nan 8.280 nan 0.000 0.493 557 A N 1.364 124.221 122.820 0.060 0.000 2.651 557 A HA 0.612 4.933 4.320 0.002 0.000 0.290 557 A C -0.611 176.989 177.584 0.026 0.000 1.185 557 A CA -0.769 51.284 52.037 0.025 0.000 0.746 557 A CB 0.756 19.776 19.000 0.034 0.000 1.213 557 A HN 0.219 nan 8.150 nan 0.000 0.429 558 R N 2.499 123.021 120.500 0.037 0.000 2.837 558 R HA 0.659 5.001 4.340 0.002 0.000 0.271 558 R C -3.051 173.314 176.300 0.109 0.000 0.993 558 R CA -2.146 53.993 56.100 0.065 0.000 0.931 558 R CB 2.281 32.627 30.300 0.078 0.000 1.206 558 R HN 0.406 nan 8.270 nan 0.000 0.474 559 P HA 0.116 nan 4.420 nan 0.000 0.274 559 P C -0.413 176.912 177.300 0.042 0.000 1.231 559 P CA -0.197 62.944 63.100 0.068 0.000 0.790 559 P CB 0.984 32.698 31.700 0.023 0.000 0.951 560 I N 1.756 122.293 120.570 -0.054 0.000 2.532 560 I HA 0.148 4.319 4.170 0.002 0.000 0.292 560 I C -0.022 175.928 176.117 -0.280 0.000 1.014 560 I CA -0.698 60.400 61.300 -0.338 0.000 1.340 560 I CB 0.822 38.322 38.000 -0.832 0.000 1.422 560 I HN 0.320 nan 8.210 nan 0.000 0.528 561 c N 7.332 125.706 118.600 -0.377 0.000 2.648 561 c HA 0.194 4.765 4.570 0.002 0.000 0.415 561 c C 0.196 174.193 174.090 -0.156 0.000 1.366 561 c CA -0.456 55.686 56.329 -0.311 0.000 1.756 561 c CB -0.634 41.492 42.510 -0.641 0.000 2.549 561 c HN 0.481 nan 8.230 nan 0.000 0.597 562 L N 7.993 129.168 121.223 -0.081 0.000 2.275 562 L HA 0.509 4.850 4.340 0.002 0.000 0.288 562 L C -2.270 174.624 176.870 0.040 0.000 1.046 562 L CA -1.495 53.322 54.840 -0.038 0.000 0.805 562 L CB 0.860 42.873 42.059 -0.076 0.000 1.193 562 L HN 0.407 nan 8.230 nan 0.000 0.426 563 P HA 0.152 nan 4.420 nan 0.000 0.270 563 P C -0.062 177.348 177.300 0.183 0.000 1.223 563 P CA -0.145 63.074 63.100 0.199 0.000 0.785 563 P CB 0.413 32.104 31.700 -0.016 0.000 0.923 564 c N -0.880 117.923 118.600 0.339 0.000 4.552 564 c HA -0.110 4.461 4.570 0.002 0.000 0.268 564 c C 0.847 174.911 174.090 -0.043 0.000 1.288 564 c CA 1.022 57.352 56.329 0.001 0.000 1.776 564 c CB -3.263 39.341 42.510 0.156 0.000 1.415 564 c HN 0.824 nan 8.230 nan 0.000 0.729 565 T N -3.591 110.930 114.554 -0.055 0.000 2.950 565 T HA 0.692 5.043 4.350 0.002 0.000 0.288 565 T C 0.912 175.600 174.700 -0.021 0.000 1.035 565 T CA -0.760 61.227 62.100 -0.187 0.000 1.028 565 T CB 1.214 69.873 68.868 -0.349 0.000 1.109 565 T HN 0.010 nan 8.240 nan 0.000 0.514 566 M N 0.395 119.965 119.600 -0.051 0.000 2.213 566 M HA -0.024 4.457 4.480 0.002 0.000 0.263 566 M C 1.787 178.106 176.300 0.033 0.000 1.062 566 M CA 1.433 56.740 55.300 0.012 0.000 1.105 566 M CB -1.316 31.281 32.600 -0.004 0.000 1.385 566 M HN 0.778 nan 8.290 nan 0.000 0.417 567 E N 0.412 120.605 120.200 -0.011 0.000 2.038 567 E HA -0.116 4.235 4.350 0.002 0.000 0.195 567 E C 2.014 178.648 176.600 0.056 0.000 1.000 567 E CA 1.916 58.313 56.400 -0.004 0.000 0.803 567 E CB -0.431 29.233 29.700 -0.058 0.000 0.750 567 E HN 0.511 nan 8.360 nan 0.000 0.448 568 A N 0.503 123.394 122.820 0.118 0.000 2.015 568 A HA -0.175 4.146 4.320 0.002 0.000 0.219 568 A C 1.979 179.738 177.584 0.293 0.000 1.163 568 A CA 1.632 53.847 52.037 0.297 0.000 0.646 568 A CB -0.614 18.622 19.000 0.394 0.000 0.806 568 A HN 0.210 nan 8.150 nan 0.000 0.448 569 N N 0.070 118.934 118.700 0.274 0.000 2.106 569 N HA -0.073 4.668 4.740 0.002 0.000 0.188 569 N C 1.527 177.113 175.510 0.126 0.000 1.029 569 N CA 1.546 54.737 53.050 0.236 0.000 0.848 569 N CB -0.345 38.294 38.487 0.253 0.000 1.007 569 N HN 0.434 nan 8.380 nan 0.000 0.423 570 L N -0.120 121.168 121.223 0.108 0.000 2.083 570 L HA -0.074 4.268 4.340 0.002 0.000 0.209 570 L C 2.376 179.299 176.870 0.088 0.000 1.083 570 L CA 1.204 56.093 54.840 0.082 0.000 0.752 570 L CB -0.565 41.532 42.059 0.065 0.000 0.899 570 L HN 0.200 nan 8.230 nan 0.000 0.433 571 A N -0.136 122.753 122.820 0.116 0.000 1.972 571 A HA -0.135 4.186 4.320 0.002 0.000 0.219 571 A C 2.146 179.854 177.584 0.208 0.000 1.169 571 A CA 1.409 53.535 52.037 0.149 0.000 0.635 571 A CB -0.596 18.483 19.000 0.131 0.000 0.810 571 A HN 0.411 nan 8.150 nan 0.000 0.446 572 L N -2.233 119.079 121.223 0.149 0.000 2.591 572 L HA 0.118 4.459 4.340 0.002 0.000 0.228 572 L C 0.696 177.552 176.870 -0.023 0.000 1.133 572 L CA -0.074 54.759 54.840 -0.012 0.000 0.880 572 L CB 0.009 41.930 42.059 -0.231 0.000 1.033 572 L HN 0.333 nan 8.230 nan 0.000 0.450 573 R N -0.119 120.393 120.500 0.021 0.000 3.627 573 R HA -0.161 4.180 4.340 0.002 0.000 0.281 573 R C 0.001 176.301 176.300 0.000 0.000 1.140 573 R CA 0.402 56.509 56.100 0.013 0.000 0.761 573 R CB -1.571 28.725 30.300 -0.006 0.000 1.181 573 R HN 0.163 nan 8.270 nan 0.000 0.472 574 R N 0.423 120.928 120.500 0.010 0.000 2.649 574 R HA 0.303 4.644 4.340 0.002 0.000 0.270 574 R C -1.683 174.638 176.300 0.034 0.000 1.105 574 R CA -1.859 54.252 56.100 0.019 0.000 1.193 574 R CB -0.266 30.066 30.300 0.053 0.000 1.120 574 R HN -0.032 nan 8.270 nan 0.000 0.561 575 P HA 0.136 nan 4.420 nan 0.000 0.274 575 P C 0.303 177.629 177.300 0.042 0.000 1.256 575 P CA -0.451 62.667 63.100 0.030 0.000 0.795 575 P CB 0.617 32.329 31.700 0.020 0.000 1.038 576 Q N 0.302 120.122 119.800 0.033 0.000 2.172 576 Q HA -0.042 4.299 4.340 0.002 0.000 0.200 576 Q C 1.342 177.359 176.000 0.028 0.000 0.964 576 Q CA 1.357 57.180 55.803 0.033 0.000 0.855 576 Q CB -0.570 28.184 28.738 0.027 0.000 0.918 576 Q HN 0.690 nan 8.270 nan 0.000 0.444 577 G N 0.724 109.538 108.800 0.022 0.000 3.530 577 G HA2 0.118 4.079 3.960 0.002 0.000 0.269 577 G HA3 0.118 4.079 3.960 0.002 0.000 0.269 577 G C -0.389 174.520 174.900 0.015 0.000 1.314 577 G CA -0.166 44.943 45.100 0.015 0.000 1.441 577 G HN 0.005 nan 8.290 nan 0.000 0.595 578 S N 0.183 115.896 115.700 0.022 0.000 2.554 578 S HA 0.586 5.057 4.470 0.002 0.000 0.278 578 S C 0.669 175.245 174.600 -0.040 0.000 1.242 578 S CA -0.466 57.748 58.200 0.023 0.000 1.051 578 S CB 1.464 64.724 63.200 0.100 0.000 0.986 578 S HN 0.575 nan 8.310 nan 0.000 0.502 579 T N -1.536 112.992 114.554 -0.044 0.000 2.949 579 T HA 0.260 4.611 4.350 0.002 0.000 0.287 579 T C 1.281 175.910 174.700 -0.119 0.000 1.034 579 T CA -0.788 61.271 62.100 -0.069 0.000 1.018 579 T CB 0.789 69.642 68.868 -0.024 0.000 1.135 579 T HN 0.587 nan 8.240 nan 0.000 0.532 580 c N 0.523 119.079 118.600 -0.073 0.000 2.411 580 c HA -0.023 4.548 4.570 0.002 0.000 0.279 580 c C 2.836 176.978 174.090 0.086 0.000 1.288 580 c CA 0.908 57.248 56.329 0.019 0.000 1.764 580 c CB -1.548 41.026 42.510 0.107 0.000 1.974 580 c HN 1.045 nan 8.230 nan 0.000 0.498 581 R N 0.685 121.199 120.500 0.024 0.000 2.081 581 R HA -0.081 4.260 4.340 0.002 0.000 0.235 581 R C 1.962 178.251 176.300 -0.018 0.000 1.131 581 R CA 1.957 58.047 56.100 -0.016 0.000 0.960 581 R CB -0.405 29.882 30.300 -0.022 0.000 0.856 581 R HN 0.553 nan 8.270 nan 0.000 0.436 582 D N -0.394 120.019 120.400 0.022 0.000 2.123 582 D HA -0.170 4.471 4.640 0.002 0.000 0.196 582 D C 1.790 178.161 176.300 0.118 0.000 0.992 582 D CA 1.353 55.387 54.000 0.056 0.000 0.833 582 D CB -0.231 40.620 40.800 0.085 0.000 0.954 582 D HN 0.486 nan 8.370 nan 0.000 0.455 583 H N 0.258 119.329 119.070 0.001 0.000 2.353 583 H HA -0.074 4.483 4.556 0.002 0.000 0.300 583 H C 2.129 177.435 175.328 -0.036 0.000 1.090 583 H CA 0.931 57.002 56.048 0.038 0.000 1.327 583 H CB 0.271 30.142 29.762 0.183 0.000 1.383 583 H HN 0.231 nan 8.280 nan 0.000 0.508 584 E N 0.954 121.077 120.200 -0.130 0.000 2.085 584 E HA -0.176 4.175 4.350 0.002 0.000 0.194 584 E C 1.970 178.339 176.600 -0.384 0.000 0.994 584 E CA 0.800 56.729 56.400 -0.785 0.000 0.801 584 E CB 0.042 29.132 29.700 -1.016 0.000 0.743 584 E HN 0.426 nan 8.360 nan 0.000 0.453 585 N N 0.021 118.592 118.700 -0.214 0.000 2.244 585 N HA -0.194 4.547 4.740 0.002 0.000 0.183 585 N C 1.876 177.316 175.510 -0.117 0.000 1.016 585 N CA 1.190 54.154 53.050 -0.143 0.000 0.866 585 N CB 0.002 38.432 38.487 -0.096 0.000 0.980 585 N HN 0.289 nan 8.380 nan 0.000 0.430 586 E N 0.968 121.102 120.200 -0.110 0.000 2.028 586 E HA -0.084 4.267 4.350 0.002 0.000 0.190 586 E C 2.058 178.574 176.600 -0.140 0.000 0.984 586 E CA 0.757 57.082 56.400 -0.126 0.000 0.800 586 E CB -0.026 29.581 29.700 -0.156 0.000 0.758 586 E HN 0.225 nan 8.360 nan 0.000 0.448 587 L N 0.252 121.393 121.223 -0.136 0.000 2.049 587 L HA 0.044 4.385 4.340 0.002 0.000 0.203 587 L C 0.872 177.713 176.870 -0.048 0.000 1.074 587 L CA 0.495 55.273 54.840 -0.103 0.000 0.749 587 L CB -0.039 42.010 42.059 -0.018 0.000 0.907 587 L HN 0.152 nan 8.230 nan 0.000 0.439 588 L N 2.179 123.366 121.223 -0.060 0.000 2.328 588 L HA 0.151 4.492 4.340 0.002 0.000 0.280 588 L C 0.355 177.179 176.870 -0.077 0.000 1.111 588 L CA -0.375 54.434 54.840 -0.051 0.000 0.909 588 L CB 0.026 42.052 42.059 -0.055 0.000 1.277 588 L HN 0.335 nan 8.230 nan 0.000 0.433 589 N N 1.194 119.859 118.700 -0.057 0.000 2.460 589 N HA 0.026 4.767 4.740 0.002 0.000 0.193 589 N C 0.343 175.827 175.510 -0.042 0.000 1.080 589 N CA 0.018 53.032 53.050 -0.060 0.000 0.869 589 N CB 0.492 38.940 38.487 -0.065 0.000 1.201 589 N HN 0.352 nan 8.380 nan 0.000 0.457 590 K N 0.208 120.591 120.400 -0.029 0.000 2.177 590 K HA 0.295 4.616 4.320 0.002 0.000 0.238 590 K C 0.596 177.194 176.600 -0.002 0.000 1.015 590 K CA -0.506 55.770 56.287 -0.018 0.000 0.922 590 K CB 1.346 33.834 32.500 -0.018 0.000 1.127 590 K HN -0.150 nan 8.250 nan 0.000 0.469 591 Q N 0.074 119.878 119.800 0.006 0.000 2.331 591 Q HA -0.025 4.316 4.340 0.002 0.000 0.203 591 Q C -0.101 175.919 176.000 0.033 0.000 0.944 591 Q CA 0.570 56.388 55.803 0.026 0.000 0.892 591 Q CB 0.545 29.298 28.738 0.026 0.000 0.983 591 Q HN 0.510 nan 8.270 nan 0.000 0.482 592 S N -0.440 115.269 115.700 0.014 0.000 2.733 592 S HA 0.507 4.979 4.470 0.002 0.000 0.307 592 S C -0.763 173.835 174.600 -0.004 0.000 1.127 592 S CA -0.876 57.330 58.200 0.009 0.000 1.097 592 S CB 1.415 64.613 63.200 -0.003 0.000 1.003 592 S HN -0.068 nan 8.310 nan 0.000 0.477 593 V N 5.454 125.369 119.914 0.001 0.000 2.370 593 V HA 0.543 4.664 4.120 0.002 0.000 0.283 593 V C -2.251 173.820 176.094 -0.038 0.000 1.023 593 V CA -2.164 60.128 62.300 -0.012 0.000 0.857 593 V CB 1.321 33.148 31.823 0.006 0.000 0.985 593 V HN 0.775 nan 8.190 nan 0.000 0.443 594 P HA 0.329 nan 4.420 nan 0.000 0.269 594 P C -0.363 176.821 177.300 -0.193 0.000 1.252 594 P CA 0.408 63.428 63.100 -0.134 0.000 0.780 594 P CB 1.215 32.844 31.700 -0.119 0.000 0.829 595 A N 4.455 127.116 122.820 -0.265 0.000 2.616 595 A HA 0.809 5.130 4.320 0.002 0.000 0.253 595 A C -0.421 176.755 177.584 -0.680 0.000 1.239 595 A CA -0.505 51.342 52.037 -0.318 0.000 0.914 595 A CB 1.142 20.058 19.000 -0.139 0.000 1.454 595 A HN 0.620 nan 8.150 nan 0.000 0.460 596 H N -1.881 116.946 119.070 -0.405 0.000 2.977 596 H HA 0.648 5.205 4.556 0.002 0.000 0.350 596 H C -1.630 173.537 175.328 -0.269 0.000 1.238 596 H CA -0.053 55.694 56.048 -0.500 0.000 1.124 596 H CB 1.870 31.098 29.762 -0.890 0.000 1.866 596 H HN 0.755 nan 8.280 nan 0.000 0.550 597 F N -1.528 118.403 119.950 -0.031 0.000 2.686 597 F HA 0.585 5.113 4.527 0.002 0.000 0.311 597 F C -1.783 174.128 175.800 0.185 0.000 1.128 597 F CA -1.024 57.076 58.000 0.166 0.000 0.946 597 F CB 0.556 39.607 39.000 0.084 0.000 1.336 597 F HN 0.155 nan 8.300 nan 0.000 0.457 598 V N 2.503 122.565 119.914 0.247 0.000 2.481 598 V HA 0.762 4.883 4.120 0.002 0.000 0.286 598 V C 0.535 176.660 176.094 0.051 0.000 1.042 598 V CA -0.234 62.017 62.300 -0.082 0.000 0.928 598 V CB 1.008 32.508 31.823 -0.538 0.000 0.986 598 V HN 1.172 nan 8.190 nan 0.000 0.462 599 A N 3.991 126.785 122.820 -0.043 0.000 2.259 599 A HA 0.612 4.933 4.320 0.002 0.000 0.278 599 A C 1.129 178.775 177.584 0.104 0.000 1.107 599 A CA -0.456 51.628 52.037 0.079 0.000 0.828 599 A CB 0.310 19.313 19.000 0.005 0.000 1.111 599 A HN 0.854 nan 8.150 nan 0.000 0.498 600 L N 0.224 121.521 121.223 0.122 0.000 2.042 600 L HA -0.227 4.114 4.340 0.002 0.000 0.210 600 L C 2.386 179.296 176.870 0.067 0.000 1.076 600 L CA 1.514 56.416 54.840 0.104 0.000 0.749 600 L CB -0.596 41.514 42.059 0.084 0.000 0.893 600 L HN 0.840 nan 8.230 nan 0.000 0.432 601 N N 0.257 118.981 118.700 0.040 0.000 2.133 601 N HA -0.245 4.496 4.740 0.002 0.000 0.193 601 N C 1.544 177.051 175.510 -0.005 0.000 1.012 601 N CA 1.972 55.030 53.050 0.013 0.000 0.871 601 N CB -0.084 38.400 38.487 -0.004 0.000 1.011 601 N HN 0.552 nan 8.380 nan 0.000 0.435 602 G N -1.405 107.384 108.800 -0.018 0.000 2.234 602 G HA2 -0.278 3.683 3.960 0.002 0.000 0.235 602 G HA3 -0.278 3.683 3.960 0.002 0.000 0.235 602 G C 0.196 175.014 174.900 -0.136 0.000 0.997 602 G CA 0.706 45.765 45.100 -0.068 0.000 0.623 602 G HN 0.750 nan 8.290 nan 0.000 0.514 603 S N 0.241 115.878 115.700 -0.105 0.000 2.617 603 S HA 0.623 5.094 4.470 0.002 0.000 0.269 603 S C 0.122 174.637 174.600 -0.142 0.000 1.292 603 S CA -0.203 57.928 58.200 -0.115 0.000 1.010 603 S CB 2.056 65.209 63.200 -0.079 0.000 0.944 603 S HN 0.445 nan 8.310 nan 0.000 0.536 604 K N 1.206 121.533 120.400 -0.122 0.000 2.276 604 K HA 0.400 4.721 4.320 0.002 0.000 0.283 604 K C -0.946 175.573 176.600 -0.134 0.000 1.044 604 K CA -0.299 55.924 56.287 -0.107 0.000 0.944 604 K CB 0.278 32.738 32.500 -0.066 0.000 1.012 604 K HN 0.611 nan 8.250 nan 0.000 0.472 605 L N 3.043 124.101 121.223 -0.275 0.000 2.322 605 L HA 0.383 4.724 4.340 0.002 0.000 0.269 605 L C -0.323 176.402 176.870 -0.242 0.000 1.012 605 L CA -1.197 53.423 54.840 -0.367 0.000 0.815 605 L CB 1.762 43.347 42.059 -0.790 0.000 1.295 605 L HN 0.583 nan 8.230 nan 0.000 0.438 606 N N 2.345 120.949 118.700 -0.161 0.000 2.399 606 N HA 0.709 5.450 4.740 0.002 0.000 0.295 606 N C -0.929 174.517 175.510 -0.106 0.000 1.048 606 N CA -0.346 52.600 53.050 -0.173 0.000 0.886 606 N CB 1.969 40.388 38.487 -0.114 0.000 1.185 606 N HN 0.475 nan 8.380 nan 0.000 0.487 607 I N -1.636 118.850 120.570 -0.140 0.000 3.074 607 I HA 0.602 4.773 4.170 0.002 0.000 0.310 607 I C -1.029 175.038 176.117 -0.083 0.000 1.153 607 I CA -1.015 60.267 61.300 -0.031 0.000 0.993 607 I CB 2.290 40.347 38.000 0.096 0.000 1.237 607 I HN 0.031 nan 8.210 nan 0.000 0.443 608 N N 4.078 122.754 118.700 -0.040 0.000 2.564 608 N HA 0.479 5.220 4.740 0.002 0.000 0.248 608 N C -1.031 174.477 175.510 -0.003 0.000 0.986 608 N CA -0.362 52.665 53.050 -0.038 0.000 0.921 608 N CB 1.927 40.391 38.487 -0.040 0.000 1.136 608 N HN 0.581 nan 8.380 nan 0.000 0.509 609 L N 2.026 123.262 121.223 0.022 0.000 2.462 609 L HA 0.125 4.466 4.340 0.002 0.000 0.272 609 L C 0.747 177.666 176.870 0.081 0.000 1.166 609 L CA 0.130 55.018 54.840 0.081 0.000 0.880 609 L CB 0.283 42.408 42.059 0.110 0.000 1.142 609 L HN 0.050 nan 8.230 nan 0.000 0.473 610 K N 5.540 126.003 120.400 0.106 0.000 2.281 610 K HA 0.503 4.824 4.320 0.002 0.000 0.272 610 K C -0.344 176.409 176.600 0.255 0.000 1.048 610 K CA -0.383 55.973 56.287 0.116 0.000 0.898 610 K CB 1.657 34.179 32.500 0.036 0.000 1.128 610 K HN 0.455 nan 8.250 nan 0.000 0.460 611 M N 0.090 119.804 119.600 0.191 0.000 2.792 611 M HA 0.416 4.897 4.480 0.002 0.000 0.294 611 M C 1.288 177.686 176.300 0.163 0.000 1.215 611 M CA -0.417 54.996 55.300 0.187 0.000 0.883 611 M CB 0.126 32.778 32.600 0.086 0.000 1.620 611 M HN 0.769 nan 8.290 nan 0.000 0.511 612 G N 0.512 109.370 108.800 0.096 0.000 2.651 612 G HA2 -0.259 3.703 3.960 0.002 0.000 0.315 612 G HA3 -0.259 3.703 3.960 0.002 0.000 0.315 612 G C 0.647 175.622 174.900 0.125 0.000 1.258 612 G CA 0.861 46.002 45.100 0.068 0.000 1.002 612 G HN 0.615 nan 8.290 nan 0.000 0.551 613 V N 0.497 120.468 119.914 0.095 0.000 2.871 613 V HA 0.040 4.161 4.120 0.002 0.000 0.256 613 V C 2.407 178.574 176.094 0.123 0.000 1.082 613 V CA 2.592 64.953 62.300 0.102 0.000 1.105 613 V CB -0.483 31.376 31.823 0.060 0.000 0.713 613 V HN 0.651 nan 8.190 nan 0.000 0.473 614 E N -0.769 119.503 120.200 0.120 0.000 2.274 614 E HA -0.200 4.151 4.350 0.002 0.000 0.194 614 E C 1.824 178.503 176.600 0.131 0.000 0.996 614 E CA 1.022 57.479 56.400 0.095 0.000 0.840 614 E CB -0.107 29.632 29.700 0.065 0.000 0.772 614 E HN 0.807 nan 8.360 nan 0.000 0.491 615 W N 1.926 123.244 121.300 0.029 0.000 2.358 615 W HA -0.233 4.428 4.660 0.002 0.000 0.303 615 W C 2.547 179.103 176.519 0.062 0.000 1.208 615 W CA 2.666 60.042 57.345 0.052 0.000 1.274 615 W CB -0.222 29.275 29.460 0.062 0.000 1.138 615 W HN 0.032 nan 8.180 nan 0.000 0.515 616 T N -2.052 112.723 114.554 0.368 0.000 2.777 616 T HA -0.220 4.131 4.350 0.002 0.000 0.266 616 T C 1.923 176.620 174.700 -0.005 0.000 1.040 616 T CA 1.907 64.148 62.100 0.235 0.000 1.141 616 T CB -1.234 67.797 68.868 0.273 0.000 0.868 616 T HN 0.227 nan 8.240 nan 0.000 0.444 617 S N 0.173 115.876 115.700 0.006 0.000 2.453 617 S HA -0.054 4.417 4.470 0.002 0.000 0.231 617 S C 2.322 176.867 174.600 -0.091 0.000 1.005 617 S CA 0.540 58.722 58.200 -0.031 0.000 0.949 617 S CB -1.218 61.977 63.200 -0.007 0.000 0.774 617 S HN 0.662 nan 8.310 nan 0.000 0.510 618 c N 1.685 120.192 118.600 -0.154 0.000 2.476 618 c HA 0.359 4.930 4.570 0.002 0.000 0.278 618 c C 3.096 177.020 174.090 -0.276 0.000 1.274 618 c CA 0.745 56.935 56.329 -0.232 0.000 1.713 618 c CB -1.469 40.871 42.510 -0.284 0.000 2.039 618 c HN 0.696 nan 8.230 nan 0.000 0.484 619 A N -0.369 122.186 122.820 -0.442 0.000 1.970 619 A HA -0.081 4.240 4.320 0.002 0.000 0.216 619 A C 2.239 179.722 177.584 -0.168 0.000 1.170 619 A CA 1.355 53.153 52.037 -0.399 0.000 0.645 619 A CB -0.738 17.629 19.000 -1.055 0.000 0.816 619 A HN 0.680 nan 8.150 nan 0.000 0.447 620 E N 0.258 120.381 120.200 -0.128 0.000 2.209 620 E HA -0.137 4.214 4.350 0.002 0.000 0.196 620 E C 1.759 178.349 176.600 -0.017 0.000 0.993 620 E CA 1.137 57.508 56.400 -0.049 0.000 0.819 620 E CB -0.157 29.529 29.700 -0.024 0.000 0.745 620 E HN 0.295 nan 8.360 nan 0.000 0.477 621 V N 0.494 120.397 119.914 -0.018 0.000 2.913 621 V HA -0.157 3.964 4.120 0.002 0.000 0.260 621 V C 2.337 178.467 176.094 0.060 0.000 1.098 621 V CA 0.993 63.297 62.300 0.006 0.000 1.121 621 V CB -0.098 31.709 31.823 -0.027 0.000 0.714 621 V HN 0.140 nan 8.190 nan 0.000 0.487 622 V N -0.592 119.377 119.914 0.093 0.000 3.026 622 V HA -0.171 3.950 4.120 0.002 0.000 0.265 622 V C 2.389 178.588 176.094 0.175 0.000 1.121 622 V CA 2.120 64.526 62.300 0.177 0.000 1.142 622 V CB 0.007 31.904 31.823 0.124 0.000 0.730 622 V HN 0.644 nan 8.190 nan 0.000 0.503 623 S N -1.133 114.623 115.700 0.093 0.000 2.607 623 S HA -0.063 4.408 4.470 0.002 0.000 0.224 623 S C 1.703 176.363 174.600 0.100 0.000 0.969 623 S CA 0.952 59.202 58.200 0.084 0.000 0.927 623 S CB -0.076 63.148 63.200 0.041 0.000 0.772 623 S HN 0.792 nan 8.310 nan 0.000 0.533 624 Q N 0.128 119.992 119.800 0.106 0.000 2.391 624 Q HA 0.160 4.501 4.340 0.002 0.000 0.211 624 Q C 0.279 176.340 176.000 0.102 0.000 0.908 624 Q CA 0.091 55.944 55.803 0.083 0.000 0.920 624 Q CB 0.282 29.052 28.738 0.053 0.000 1.056 624 Q HN 0.378 nan 8.270 nan 0.000 0.523 625 E N 1.529 121.823 120.200 0.158 0.000 2.299 625 E HA -0.015 4.336 4.350 0.002 0.000 0.272 625 E C -0.142 176.531 176.600 0.123 0.000 1.043 625 E CA 0.564 57.046 56.400 0.137 0.000 0.895 625 E CB 0.491 30.297 29.700 0.178 0.000 1.011 625 E HN -0.069 nan 8.360 nan 0.000 0.432 626 K N 2.912 123.340 120.400 0.047 0.000 2.483 626 K HA 0.116 4.437 4.320 0.002 0.000 0.206 626 K C 0.590 177.177 176.600 -0.022 0.000 1.086 626 K CA 0.116 56.423 56.287 0.035 0.000 1.052 626 K CB 0.866 33.393 32.500 0.046 0.000 0.904 626 K HN 0.435 nan 8.250 nan 0.000 0.557 627 T N 1.158 115.676 114.554 -0.061 0.000 2.978 627 T HA 0.068 4.419 4.350 0.002 0.000 0.262 627 T C 1.705 176.304 174.700 -0.169 0.000 1.063 627 T CA 0.926 62.977 62.100 -0.081 0.000 1.140 627 T CB 0.096 68.931 68.868 -0.055 0.000 0.886 627 T HN 0.132 nan 8.240 nan 0.000 0.470 628 M N -0.287 119.093 119.600 -0.366 0.000 2.552 628 M HA 0.272 4.753 4.480 0.002 0.000 0.264 628 M C -0.516 175.381 176.300 -0.673 0.000 1.159 628 M CA 0.764 55.646 55.300 -0.696 0.000 1.176 628 M CB 0.583 32.428 32.600 -1.258 0.000 1.327 628 M HN 0.088 nan 8.290 nan 0.000 0.481 629 F N -0.201 119.770 119.950 0.035 0.000 2.552 629 F HA 0.389 4.917 4.527 0.003 0.000 0.369 629 F C -2.268 173.543 175.800 0.019 0.000 1.112 629 F CA -2.653 55.359 58.000 0.020 0.000 1.129 629 F CB -0.084 38.931 39.000 0.025 0.000 1.360 629 F HN -0.169 nan 8.300 nan 0.000 0.473 630 P HA -0.039 nan 4.420 nan 0.000 0.213 630 P C 0.440 177.787 177.300 0.079 0.000 1.169 630 P CA 1.148 64.296 63.100 0.080 0.000 0.885 630 P CB 0.423 32.151 31.700 0.047 0.000 0.779 631 N N 0.194 118.936 118.700 0.071 0.000 2.758 631 N HA 0.130 4.871 4.740 0.002 0.000 0.293 631 N C -0.400 175.137 175.510 0.044 0.000 1.273 631 N CA -0.195 52.882 53.050 0.046 0.000 1.022 631 N CB -0.157 38.346 38.487 0.027 0.000 1.334 631 N HN 0.081 nan 8.380 nan 0.000 0.519 632 L N 0.402 121.666 121.223 0.068 0.000 2.281 632 L HA 0.215 4.556 4.340 0.002 0.000 0.285 632 L C 1.102 177.983 176.870 0.019 0.000 1.074 632 L CA 0.510 55.372 54.840 0.036 0.000 0.817 632 L CB 1.138 43.234 42.059 0.060 0.000 1.168 632 L HN -0.032 nan 8.230 nan 0.000 0.434 633 T N 1.475 116.027 114.554 -0.003 0.000 3.019 633 T HA 0.170 4.522 4.350 0.002 0.000 0.247 633 T C -0.249 174.446 174.700 -0.010 0.000 0.992 633 T CA 0.055 62.155 62.100 -0.001 0.000 1.036 633 T CB 0.162 69.029 68.868 -0.001 0.000 1.063 633 T HN 0.458 nan 8.240 nan 0.000 0.476 634 D N 1.625 122.010 120.400 -0.025 0.000 2.373 634 D HA 0.329 4.970 4.640 0.002 0.000 0.227 634 D C 1.091 177.363 176.300 -0.047 0.000 1.091 634 D CA -0.271 53.713 54.000 -0.025 0.000 0.840 634 D CB 1.794 42.579 40.800 -0.025 0.000 1.060 634 D HN -0.130 nan 8.370 nan 0.000 0.502 635 V N 5.195 125.091 119.914 -0.030 0.000 2.515 635 V HA -0.229 3.892 4.120 0.002 0.000 0.250 635 V C 2.428 178.508 176.094 -0.024 0.000 1.058 635 V CA 1.955 64.225 62.300 -0.051 0.000 1.064 635 V CB -0.522 31.287 31.823 -0.022 0.000 0.675 635 V HN 0.621 nan 8.190 nan 0.000 0.461 636 R N 0.332 120.851 120.500 0.031 0.000 2.293 636 R HA -0.131 4.210 4.340 0.002 0.000 0.219 636 R C 1.737 178.070 176.300 0.055 0.000 1.091 636 R CA 1.406 57.557 56.100 0.084 0.000 1.004 636 R CB -0.360 29.988 30.300 0.080 0.000 0.865 636 R HN 0.424 nan 8.270 nan 0.000 0.469 637 E N 0.968 121.154 120.200 -0.024 0.000 2.107 637 E HA -0.105 4.246 4.350 0.002 0.000 0.191 637 E C 2.117 178.694 176.600 -0.039 0.000 0.982 637 E CA 1.771 58.124 56.400 -0.078 0.000 0.809 637 E CB 0.251 29.865 29.700 -0.144 0.000 0.756 637 E HN 0.479 nan 8.360 nan 0.000 0.459 638 V N -1.956 117.909 119.914 -0.082 0.000 2.795 638 V HA 0.121 4.242 4.120 0.002 0.000 0.243 638 V C 1.096 177.236 176.094 0.076 0.000 1.069 638 V CA 0.009 62.267 62.300 -0.070 0.000 1.089 638 V CB 0.330 31.770 31.823 -0.638 0.000 0.756 638 V HN -0.155 nan 8.190 nan 0.000 0.471 639 V N 3.118 123.052 119.914 0.034 0.000 2.350 639 V HA 0.608 4.729 4.120 0.002 0.000 0.285 639 V C 0.145 176.471 176.094 0.386 0.000 1.014 639 V CA 0.285 62.635 62.300 0.082 0.000 0.831 639 V CB 0.711 32.328 31.823 -0.345 0.000 1.000 639 V HN 0.649 nan 8.190 nan 0.000 0.433 640 T N 0.009 114.903 114.554 0.567 0.000 2.938 640 T HA 0.357 4.708 4.350 0.002 0.000 0.285 640 T C 0.816 175.716 174.700 0.333 0.000 1.028 640 T CA -0.148 62.189 62.100 0.395 0.000 1.005 640 T CB 1.495 70.524 68.868 0.268 0.000 1.157 640 T HN 0.720 nan 8.240 nan 0.000 0.550 641 D N -0.711 119.672 120.400 -0.029 0.000 2.389 641 D HA -0.186 4.455 4.640 0.002 0.000 0.221 641 D C 1.618 177.885 176.300 -0.055 0.000 0.974 641 D CA 0.737 54.586 54.000 -0.251 0.000 0.923 641 D CB -0.201 40.400 40.800 -0.331 0.000 0.892 641 D HN 0.621 nan 8.370 nan 0.000 0.518 642 Q N -1.140 118.656 119.800 -0.008 0.000 2.364 642 Q HA -0.016 4.325 4.340 0.002 0.000 0.207 642 Q C -0.419 175.457 176.000 -0.207 0.000 0.970 642 Q CA 0.446 56.163 55.803 -0.144 0.000 0.888 642 Q CB 0.101 28.672 28.738 -0.279 0.000 0.951 642 Q HN 0.307 nan 8.270 nan 0.000 0.469 643 F N 0.118 120.218 119.950 0.251 0.000 2.443 643 F HA 0.359 4.887 4.527 0.002 0.000 0.335 643 F C -0.067 176.012 175.800 0.465 0.000 1.104 643 F CA -0.852 57.352 58.000 0.341 0.000 1.013 643 F CB 1.008 40.225 39.000 0.362 0.000 1.136 643 F HN -0.158 nan 8.300 nan 0.000 0.470 644 L N 2.446 124.023 121.223 0.589 0.000 2.418 644 L HA 0.375 4.716 4.340 0.002 0.000 0.265 644 L C -0.287 176.856 176.870 0.455 0.000 1.143 644 L CA -0.505 54.668 54.840 0.555 0.000 0.809 644 L CB 1.107 43.442 42.059 0.460 0.000 1.124 644 L HN 0.637 nan 8.230 nan 0.000 0.456 645 c N 2.174 120.968 118.600 0.322 0.000 2.369 645 c HA 0.783 5.355 4.570 0.002 0.000 0.322 645 c C 0.170 174.189 174.090 -0.119 0.000 1.258 645 c CA -0.266 56.010 56.329 -0.088 0.000 1.487 645 c CB 0.446 42.770 42.510 -0.309 0.000 2.165 645 c HN 0.930 nan 8.230 nan 0.000 0.483 646 S N 3.165 118.695 115.700 -0.284 0.000 2.720 646 S HA 0.899 5.371 4.470 0.002 0.000 0.287 646 S C 0.202 174.631 174.600 -0.284 0.000 1.168 646 S CA 0.274 58.384 58.200 -0.151 0.000 0.832 646 S CB 1.254 64.507 63.200 0.089 0.000 1.166 646 S HN 2.403 nan 8.310 nan 0.000 0.493 647 G N 0.271 108.972 108.800 -0.164 0.000 2.192 647 G HA2 -0.069 3.892 3.960 0.002 0.000 0.193 647 G HA3 -0.069 3.892 3.960 0.002 0.000 0.193 647 G C 0.204 175.020 174.900 -0.140 0.000 0.999 647 G CA 0.305 45.305 45.100 -0.166 0.000 0.659 647 G HN 1.722 nan 8.290 nan 0.000 0.503 648 T N -1.519 112.958 114.554 -0.129 0.000 2.868 648 T HA 0.613 4.964 4.350 0.002 0.000 0.292 648 T C 0.946 175.602 174.700 -0.072 0.000 1.028 648 T CA 1.144 63.181 62.100 -0.104 0.000 1.059 648 T CB 1.844 70.654 68.868 -0.097 0.000 0.991 648 T HN 0.959 nan 8.240 nan 0.000 0.531 649 Q N 0.290 120.052 119.800 -0.065 0.000 2.015 649 Q HA -0.221 4.120 4.340 0.002 0.000 0.393 649 Q C 0.629 176.603 176.000 -0.044 0.000 0.701 649 Q CA 2.036 57.809 55.803 -0.050 0.000 0.921 649 Q CB -1.084 27.628 28.738 -0.042 0.000 2.909 649 Q HN 0.893 nan 8.270 nan 0.000 0.814 650 E N 1.396 121.575 120.200 -0.035 0.000 2.437 650 E HA 0.169 4.520 4.350 0.002 0.000 0.195 650 E C -0.861 175.730 176.600 -0.016 0.000 1.029 650 E CA 0.084 56.469 56.400 -0.025 0.000 0.948 650 E CB 0.120 29.807 29.700 -0.022 0.000 1.082 650 E HN 0.270 nan 8.360 nan 0.000 0.456 651 D N 2.252 122.642 120.400 -0.017 0.000 2.423 651 D HA 0.033 4.674 4.640 0.002 0.000 0.238 651 D C 0.417 176.745 176.300 0.047 0.000 1.142 651 D CA 0.399 54.404 54.000 0.008 0.000 0.884 651 D CB 0.822 41.620 40.800 -0.003 0.000 1.199 651 D HN -0.126 nan 8.370 nan 0.000 0.438 652 E N 0.433 120.696 120.200 0.105 0.000 2.313 652 E HA 0.247 4.598 4.350 0.002 0.000 0.276 652 E C -0.400 176.371 176.600 0.284 0.000 1.031 652 E CA -0.240 56.270 56.400 0.183 0.000 0.857 652 E CB 1.024 30.820 29.700 0.159 0.000 1.040 652 E HN 0.128 nan 8.360 nan 0.000 0.408 653 S N 3.541 119.365 115.700 0.207 0.000 2.480 653 S HA 0.405 4.876 4.470 0.002 0.000 0.286 653 S C -2.305 172.355 174.600 0.101 0.000 1.180 653 S CA -1.333 56.922 58.200 0.091 0.000 1.075 653 S CB 1.077 64.314 63.200 0.062 0.000 0.996 653 S HN 0.237 nan 8.310 nan 0.000 0.487 654 P HA 0.226 nan 4.420 nan 0.000 0.271 654 P C -0.641 176.621 177.300 -0.064 0.000 1.218 654 P CA -0.387 62.570 63.100 -0.237 0.000 0.780 654 P CB 0.267 31.602 31.700 -0.608 0.000 0.901 655 c N 2.509 121.124 118.600 0.025 0.000 2.403 655 c HA 0.220 4.791 4.570 0.002 0.000 0.361 655 c C 2.231 176.325 174.090 0.007 0.000 1.274 655 c CA -0.138 56.192 56.329 0.002 0.000 2.433 655 c CB 0.432 42.962 42.510 0.032 0.000 2.323 655 c HN 0.612 nan 8.230 nan 0.000 0.614 656 K N 1.461 121.863 120.400 0.004 0.000 2.063 656 K HA -0.063 4.258 4.320 0.002 0.000 0.208 656 K C 1.957 178.586 176.600 0.048 0.000 1.048 656 K CA 2.091 58.400 56.287 0.037 0.000 0.928 656 K CB -0.973 31.548 32.500 0.035 0.000 0.713 656 K HN 0.860 nan 8.250 nan 0.000 0.442 657 G N -0.001 108.821 108.800 0.036 0.000 2.470 657 G HA2 -0.208 3.753 3.960 0.002 0.000 0.220 657 G HA3 -0.208 3.753 3.960 0.002 0.000 0.220 657 G C 1.053 175.988 174.900 0.058 0.000 1.121 657 G CA 0.719 45.839 45.100 0.033 0.000 0.766 657 G HN 0.504 nan 8.290 nan 0.000 0.553 658 E N 0.364 120.617 120.200 0.088 0.000 2.474 658 E HA 0.090 4.441 4.350 0.002 0.000 0.194 658 E C 1.290 177.962 176.600 0.120 0.000 1.041 658 E CA -0.013 56.475 56.400 0.147 0.000 0.874 658 E CB 0.341 30.168 29.700 0.212 0.000 0.914 658 E HN 0.444 nan 8.360 nan 0.000 0.498 659 S N -0.771 114.976 115.700 0.079 0.000 2.579 659 S HA 0.360 4.831 4.470 0.002 0.000 0.275 659 S C 1.273 175.909 174.600 0.060 0.000 1.345 659 S CA 0.069 58.332 58.200 0.104 0.000 1.031 659 S CB 1.241 64.570 63.200 0.215 0.000 0.892 659 S HN 0.316 nan 8.310 nan 0.000 0.529 660 G N 1.802 110.657 108.800 0.091 0.000 2.299 660 G HA2 -0.152 3.809 3.960 0.002 0.000 0.237 660 G HA3 -0.152 3.809 3.960 0.002 0.000 0.237 660 G C 0.690 175.657 174.900 0.112 0.000 1.027 660 G CA 0.164 45.289 45.100 0.041 0.000 0.619 660 G HN 1.558 nan 8.290 nan 0.000 0.513 661 G N 0.674 109.574 108.800 0.168 0.000 2.690 661 G HA2 0.571 4.532 3.960 0.002 0.000 0.239 661 G HA3 0.571 4.532 3.960 0.002 0.000 0.239 661 G C 0.575 175.657 174.900 0.303 0.000 1.233 661 G CA 0.803 46.081 45.100 0.296 0.000 0.847 661 G HN 1.644 nan 8.290 nan 0.000 0.588 662 A N -0.297 122.765 122.820 0.405 0.000 2.354 662 A HA 0.540 4.861 4.320 0.002 0.000 0.269 662 A C -0.057 177.790 177.584 0.439 0.000 1.109 662 A CA -0.374 51.879 52.037 0.361 0.000 0.800 662 A CB 1.027 20.213 19.000 0.310 0.000 1.045 662 A HN 0.838 nan 8.150 nan 0.000 0.489 663 V N 3.607 123.683 119.914 0.271 0.000 2.333 663 V HA 0.500 4.622 4.120 0.002 0.000 0.274 663 V C -0.621 175.622 176.094 0.248 0.000 1.028 663 V CA -0.041 62.362 62.300 0.171 0.000 0.851 663 V CB -0.292 31.460 31.823 -0.118 0.000 1.000 663 V HN 0.734 nan 8.190 nan 0.000 0.456 664 F N 4.484 124.522 119.950 0.147 0.000 2.593 664 F HA 0.908 5.436 4.527 0.002 0.000 0.320 664 F C -1.052 174.906 175.800 0.263 0.000 1.060 664 F CA -1.529 56.561 58.000 0.149 0.000 0.940 664 F CB 1.345 40.372 39.000 0.044 0.000 1.268 664 F HN 0.205 nan 8.300 nan 0.000 0.475 665 L N 1.166 122.619 121.223 0.383 0.000 2.322 665 L HA 0.562 4.903 4.340 0.002 0.000 0.269 665 L C -0.561 176.579 176.870 0.449 0.000 1.012 665 L CA -0.921 54.110 54.840 0.318 0.000 0.815 665 L CB 1.974 44.153 42.059 0.198 0.000 1.295 665 L HN 0.772 nan 8.230 nan 0.000 0.438 666 E N 2.215 122.594 120.200 0.299 0.000 2.145 666 E HA 0.383 4.734 4.350 0.002 0.000 0.270 666 E C -1.270 175.331 176.600 0.002 0.000 0.906 666 E CA -0.780 55.660 56.400 0.066 0.000 0.761 666 E CB 1.042 30.750 29.700 0.013 0.000 1.116 666 E HN 0.370 nan 8.360 nan 0.000 0.408 667 R N 3.786 124.285 120.500 -0.001 0.000 2.532 667 R HA 0.252 4.594 4.340 0.002 0.000 0.297 667 R C -0.483 175.751 176.300 -0.110 0.000 0.984 667 R CA -0.785 55.276 56.100 -0.065 0.000 0.884 667 R CB 1.599 31.845 30.300 -0.091 0.000 1.182 667 R HN 0.679 nan 8.270 nan 0.000 0.442 668 R N 3.306 123.657 120.500 -0.248 0.000 3.034 668 R HA -0.238 4.103 4.340 0.002 0.000 0.237 668 R C -0.675 175.476 176.300 -0.247 0.000 0.861 668 R CA 0.785 56.674 56.100 -0.350 0.000 0.588 668 R CB -2.285 27.907 30.300 -0.180 0.000 1.035 668 R HN 0.788 nan 8.270 nan 0.000 0.488 669 F N -3.532 116.319 119.950 -0.165 0.000 2.914 669 F HA -0.288 4.240 4.527 0.002 0.000 0.304 669 F C 0.807 176.350 175.800 -0.430 0.000 0.712 669 F CA 1.412 59.260 58.000 -0.254 0.000 1.211 669 F CB -0.986 37.925 39.000 -0.148 0.000 1.515 669 F HN 0.431 nan 8.300 nan 0.000 0.350 670 R N -0.285 120.045 120.500 -0.283 0.000 2.778 670 R HA 0.711 5.052 4.340 0.002 0.000 0.277 670 R C -0.733 175.240 176.300 -0.545 0.000 0.977 670 R CA -0.708 55.174 56.100 -0.364 0.000 0.950 670 R CB 1.136 31.335 30.300 -0.168 0.000 1.165 670 R HN -0.054 nan 8.270 nan 0.000 0.474 671 F N 1.484 121.227 119.950 -0.345 0.000 2.458 671 F HA 0.504 5.032 4.527 0.002 0.000 0.336 671 F C -0.290 175.092 175.800 -0.696 0.000 1.114 671 F CA -0.585 57.225 58.000 -0.317 0.000 0.987 671 F CB 1.150 39.924 39.000 -0.377 0.000 1.130 671 F HN 0.256 nan 8.300 nan 0.000 0.458 672 F N 1.282 121.266 119.950 0.056 0.000 2.536 672 F HA 0.322 4.850 4.527 0.002 0.000 0.322 672 F C -0.141 175.668 175.800 0.015 0.000 1.144 672 F CA -0.895 57.093 58.000 -0.020 0.000 0.924 672 F CB 1.926 40.928 39.000 0.003 0.000 1.181 672 F HN 0.360 nan 8.300 nan 0.000 0.438 673 Q N 2.829 122.661 119.800 0.054 0.000 2.344 673 Q HA 0.310 4.651 4.340 0.002 0.000 0.253 673 Q C 0.545 176.580 176.000 0.058 0.000 1.050 673 Q CA -0.328 55.507 55.803 0.053 0.000 0.912 673 Q CB 1.297 30.001 28.738 -0.058 0.000 1.258 673 Q HN 0.813 nan 8.270 nan 0.000 0.443 674 V N 1.091 121.072 119.914 0.111 0.000 3.174 674 V HA 0.472 4.593 4.120 0.002 0.000 0.254 674 V C 0.589 176.731 176.094 0.080 0.000 1.120 674 V CA 0.908 63.256 62.300 0.080 0.000 1.114 674 V CB 0.237 32.197 31.823 0.229 0.000 0.756 674 V HN 0.609 nan 8.190 nan 0.000 0.467 675 G N -0.479 108.384 108.800 0.104 0.000 2.827 675 G HA2 0.690 4.651 3.960 0.002 0.000 0.296 675 G HA3 0.690 4.651 3.960 0.002 0.000 0.296 675 G C -1.858 173.125 174.900 0.138 0.000 1.362 675 G CA -0.493 44.688 45.100 0.134 0.000 0.809 675 G HN 0.539 nan 8.290 nan 0.000 0.522 676 L N 0.562 121.895 121.223 0.184 0.000 2.661 676 L HA 0.479 4.820 4.340 0.002 0.000 0.263 676 L C -0.710 176.309 176.870 0.248 0.000 0.956 676 L CA -0.816 54.137 54.840 0.188 0.000 0.918 676 L CB 1.647 43.805 42.059 0.165 0.000 1.280 676 L HN 0.416 nan 8.230 nan 0.000 0.416 677 V N 3.873 123.916 119.914 0.215 0.000 2.539 677 V HA 0.013 4.134 4.120 0.002 0.000 0.300 677 V C 0.902 177.128 176.094 0.220 0.000 1.019 677 V CA 1.271 63.712 62.300 0.236 0.000 1.160 677 V CB 0.630 32.510 31.823 0.094 0.000 0.901 677 V HN 0.954 nan 8.190 nan 0.000 0.481 678 S N 5.273 121.085 115.700 0.186 0.000 3.226 678 S HA 0.333 4.804 4.470 0.002 0.000 0.195 678 S C 0.105 174.609 174.600 -0.160 0.000 0.793 678 S CA -0.022 58.271 58.200 0.155 0.000 0.816 678 S CB 0.518 63.972 63.200 0.423 0.000 0.847 678 S HN 0.868 nan 8.310 nan 0.000 0.630 679 W N 0.772 121.773 121.300 -0.498 0.000 3.165 679 W HA 0.760 5.421 4.660 0.001 0.000 0.351 679 W C -0.271 176.054 176.519 -0.324 0.000 1.164 679 W CA -0.547 56.418 57.345 -0.633 0.000 1.074 679 W CB 0.340 29.103 29.460 -1.161 0.000 1.499 679 W HN 0.634 nan 8.180 nan 0.000 0.600 680 G N -0.626 108.047 108.800 -0.212 0.000 2.559 680 G HA2 0.410 4.371 3.960 0.002 0.000 0.291 680 G HA3 0.410 4.371 3.960 0.002 0.000 0.291 680 G C -0.861 174.010 174.900 -0.047 0.000 1.424 680 G CA -0.841 44.053 45.100 -0.342 0.000 0.786 680 G HN 0.510 nan 8.290 nan 0.000 0.485 681 L N -0.928 120.256 121.223 -0.065 0.000 2.463 681 L HA 0.335 4.676 4.340 0.002 0.000 0.219 681 L C 0.195 177.142 176.870 0.128 0.000 1.088 681 L CA 0.470 55.359 54.840 0.083 0.000 0.849 681 L CB 0.226 42.329 42.059 0.073 0.000 1.012 681 L HN 0.493 nan 8.230 nan 0.000 0.468 682 Y N 0.196 120.460 120.300 -0.061 0.000 2.433 682 Y HA 0.341 4.892 4.550 0.001 0.000 0.337 682 Y C -0.820 175.054 175.900 -0.043 0.000 1.026 682 Y CA -1.268 56.808 58.100 -0.041 0.000 1.037 682 Y CB 1.452 39.886 38.460 -0.044 0.000 1.245 682 Y HN -0.103 nan 8.280 nan 0.000 0.443 683 N N 7.162 125.424 118.700 -0.730 0.000 2.444 683 N HA 0.359 5.100 4.740 0.002 0.000 0.262 683 N C -2.249 172.796 175.510 -0.775 0.000 0.974 683 N CA -2.162 50.564 53.050 -0.539 0.000 0.933 683 N CB 1.780 40.089 38.487 -0.297 0.000 1.137 683 N HN 0.370 nan 8.380 nan 0.000 0.498 684 P HA -0.046 nan 4.420 nan 0.000 0.218 684 P C 0.386 177.640 177.300 -0.076 0.000 1.149 684 P CA 0.794 63.838 63.100 -0.093 0.000 0.817 684 P CB 0.241 31.992 31.700 0.084 0.000 0.785 685 c N -2.027 116.521 118.600 -0.086 0.000 2.618 685 c HA 0.190 4.761 4.570 0.002 0.000 0.264 685 c C 1.825 175.878 174.090 -0.061 0.000 1.334 685 c CA -0.178 56.126 56.329 -0.041 0.000 1.731 685 c CB -1.782 40.721 42.510 -0.013 0.000 1.852 685 c HN 0.142 nan 8.230 nan 0.000 0.566 686 L N 1.813 122.959 121.223 -0.128 0.000 2.718 686 L HA 0.231 4.572 4.340 0.002 0.000 0.242 686 L C 1.908 178.741 176.870 -0.063 0.000 1.203 686 L CA 0.389 55.165 54.840 -0.107 0.000 1.011 686 L CB -0.972 40.988 42.059 -0.164 0.000 1.250 686 L HN 0.346 nan 8.230 nan 0.000 0.437 687 G N -1.209 107.574 108.800 -0.030 0.000 2.480 687 G HA2 -0.299 3.662 3.960 0.002 0.000 0.216 687 G HA3 -0.299 3.662 3.960 0.002 0.000 0.216 687 G C 1.522 176.429 174.900 0.012 0.000 1.200 687 G CA 1.083 46.190 45.100 0.010 0.000 0.782 687 G HN 0.468 nan 8.290 nan 0.000 0.554 688 S N -2.008 113.696 115.700 0.007 0.000 3.056 688 S HA 0.444 4.915 4.470 0.002 0.000 0.255 688 S C 1.973 176.578 174.600 0.009 0.000 1.079 688 S CA 1.295 59.496 58.200 0.002 0.000 0.810 688 S CB -0.302 62.894 63.200 -0.006 0.000 0.810 688 S HN 1.473 nan 8.310 nan 0.000 0.477 689 A N 1.586 124.412 122.820 0.011 0.000 5.138 689 A HA -0.281 4.040 4.320 0.002 0.000 0.356 689 A C 0.285 177.878 177.584 0.014 0.000 1.635 689 A CA 2.304 54.349 52.037 0.013 0.000 0.691 689 A CB -2.323 16.686 19.000 0.015 0.000 1.508 689 A HN 0.615 nan 8.150 nan 0.000 0.410 696 R N 0.368 120.896 120.500 0.048 0.000 2.521 696 R HA 0.683 5.024 4.340 0.002 0.000 0.295 696 R C -0.686 175.669 176.300 0.091 0.000 1.183 696 R CA -0.617 55.522 56.100 0.066 0.000 0.957 696 R CB 1.724 32.065 30.300 0.068 0.000 1.171 696 R HN 0.935 nan 8.270 nan 0.000 0.494 697 A N 3.865 126.763 122.820 0.130 0.000 2.312 697 A HA 0.665 4.986 4.320 0.002 0.000 0.326 697 A C -2.019 175.711 177.584 0.244 0.000 1.172 697 A CA -1.451 50.678 52.037 0.152 0.000 0.821 697 A CB 0.990 20.077 19.000 0.144 0.000 1.166 697 A HN 0.378 nan 8.150 nan 0.000 0.493 698 P HA 0.185 nan 4.420 nan 0.000 0.207 698 P C -0.116 177.019 177.300 -0.275 0.000 1.169 698 P CA -0.188 62.889 63.100 -0.039 0.000 0.900 698 P CB 0.056 31.735 31.700 -0.035 0.000 0.747 699 R N -0.707 119.698 120.500 -0.158 0.000 1.046 699 R HA -0.073 4.269 4.340 0.002 0.000 0.427 699 R C -0.173 176.006 176.300 -0.202 0.000 1.360 699 R CA 0.677 56.675 56.100 -0.170 0.000 1.198 699 R CB -1.447 28.743 30.300 -0.184 0.000 3.457 699 R HN 0.372 nan 8.270 nan 0.000 0.507 700 S N 2.586 118.208 115.700 -0.130 0.000 2.846 700 S HA 0.168 4.639 4.470 0.002 0.000 0.249 700 S C 0.605 175.153 174.600 -0.087 0.000 1.028 700 S CA -0.078 58.054 58.200 -0.112 0.000 1.043 700 S CB 0.446 63.597 63.200 -0.081 0.000 0.990 700 S HN 0.703 nan 8.310 nan 0.000 0.564 701 K N 0.982 121.331 120.400 -0.085 0.000 2.373 701 K HA 0.267 4.588 4.320 0.002 0.000 0.200 701 K C 0.524 177.087 176.600 -0.063 0.000 1.054 701 K CA 0.165 56.416 56.287 -0.061 0.000 1.065 701 K CB 0.030 32.505 32.500 -0.042 0.000 0.886 701 K HN 0.362 nan 8.250 nan 0.000 0.546 702 V N 1.654 121.511 119.914 -0.094 0.000 2.740 702 V HA 0.253 4.374 4.120 0.002 0.000 0.303 702 V C -2.672 173.376 176.094 -0.076 0.000 1.054 702 V CA -1.575 60.673 62.300 -0.087 0.000 1.106 702 V CB 0.128 31.863 31.823 -0.146 0.000 0.957 702 V HN 0.053 nan 8.190 nan 0.000 0.486 703 P HA 0.607 nan 4.420 nan 0.000 0.298 703 P C -2.853 174.442 177.300 -0.008 0.000 1.365 703 P CA -1.525 61.560 63.100 -0.025 0.000 0.835 703 P CB 1.295 32.992 31.700 -0.005 0.000 0.948 704 P HA 0.562 nan 4.420 nan 0.000 0.293 704 P C -2.975 174.284 177.300 -0.069 0.000 1.303 704 P CA -2.754 60.305 63.100 -0.069 0.000 0.972 704 P CB 0.331 31.987 31.700 -0.072 0.000 1.377 705 P HA 0.397 nan 4.420 nan 0.000 0.276 705 P C -0.557 176.659 177.300 -0.141 0.000 1.230 705 P CA 0.137 63.191 63.100 -0.076 0.000 0.776 705 P CB 0.792 32.430 31.700 -0.103 0.000 0.888 706 R N 1.551 121.923 120.500 -0.213 0.000 2.664 706 R HA 0.379 4.720 4.340 0.002 0.000 0.260 706 R C -1.789 174.071 176.300 -0.733 0.000 1.062 706 R CA -0.454 55.376 56.100 -0.450 0.000 0.902 706 R CB 1.480 31.503 30.300 -0.460 0.000 1.258 706 R HN 0.387 nan 8.270 nan 0.000 0.465 707 D N 3.099 122.884 120.400 -1.026 0.000 2.780 707 D HA 0.370 5.011 4.640 0.002 0.000 0.242 707 D C -1.085 174.277 176.300 -1.564 0.000 1.135 707 D CA -0.198 53.152 54.000 -1.082 0.000 0.859 707 D CB 1.853 42.283 40.800 -0.616 0.000 1.530 707 D HN 0.191 nan 8.370 nan 0.000 0.493 708 F N 1.501 120.799 119.950 -1.087 0.000 2.507 708 F HA 0.271 4.798 4.527 0.001 0.000 0.328 708 F C 0.508 175.928 175.800 -0.634 0.000 1.136 708 F CA -0.753 56.680 58.000 -0.946 0.000 0.930 708 F CB 1.533 39.830 39.000 -1.171 0.000 1.166 708 F HN 0.131 nan 8.300 nan 0.000 0.436 709 H N 3.312 122.537 119.070 0.258 0.000 2.529 709 H HA 0.410 4.967 4.556 0.002 0.000 0.348 709 H C -0.130 175.457 175.328 0.433 0.000 1.152 709 H CA -0.943 55.277 56.048 0.286 0.000 1.202 709 H CB 2.236 32.086 29.762 0.146 0.000 1.562 709 H HN 0.354 nan 8.280 nan 0.000 0.515 710 I N 2.622 123.444 120.570 0.420 0.000 2.598 710 I HA -0.136 4.035 4.170 0.002 0.000 0.284 710 I C 0.962 177.170 176.117 0.151 0.000 1.140 710 I CA 0.054 61.442 61.300 0.147 0.000 1.420 710 I CB -0.217 37.824 38.000 0.068 0.000 1.387 710 I HN 0.498 nan 8.210 nan 0.000 0.553 711 N N 7.308 126.065 118.700 0.096 0.000 2.415 711 N HA 0.112 4.853 4.740 0.002 0.000 0.246 711 N C 0.901 176.471 175.510 0.100 0.000 1.078 711 N CA -0.114 53.029 53.050 0.154 0.000 0.942 711 N CB 0.767 39.363 38.487 0.183 0.000 1.140 711 N HN 0.514 nan 8.380 nan 0.000 0.501 712 L N 2.738 123.989 121.223 0.047 0.000 2.187 712 L HA -0.164 4.177 4.340 0.002 0.000 0.213 712 L C 1.307 178.138 176.870 -0.065 0.000 1.100 712 L CA 1.015 55.832 54.840 -0.038 0.000 0.765 712 L CB -0.347 41.639 42.059 -0.122 0.000 0.904 712 L HN 0.461 nan 8.230 nan 0.000 0.437 713 F N -0.084 119.919 119.950 0.088 0.000 2.171 713 F HA -0.131 4.397 4.527 0.002 0.000 0.300 713 F C 2.392 178.219 175.800 0.045 0.000 1.090 713 F CA 0.966 59.008 58.000 0.071 0.000 1.293 713 F CB -0.342 38.691 39.000 0.055 0.000 1.013 713 F HN -0.055 nan 8.300 nan 0.000 0.486 714 R N -0.499 120.119 120.500 0.196 0.000 2.328 714 R HA 0.031 4.372 4.340 0.002 0.000 0.200 714 R C 0.856 177.192 176.300 0.060 0.000 0.983 714 R CA 0.445 56.600 56.100 0.093 0.000 1.062 714 R CB -0.415 29.906 30.300 0.036 0.000 0.956 714 R HN 0.291 nan 8.270 nan 0.000 0.479 715 M N -0.292 119.357 119.600 0.082 0.000 2.504 715 M HA 0.153 4.634 4.480 0.002 0.000 0.370 715 M C 1.120 177.508 176.300 0.146 0.000 1.110 715 M CA 0.138 55.494 55.300 0.094 0.000 0.938 715 M CB 0.702 33.350 32.600 0.080 0.000 1.460 715 M HN -0.197 nan 8.290 nan 0.000 0.535 716 Q N 0.167 120.027 119.800 0.099 0.000 2.049 716 Q HA 0.053 4.394 4.340 0.002 0.000 0.198 716 Q C -0.881 175.094 176.000 -0.041 0.000 0.971 716 Q CA 1.502 57.334 55.803 0.048 0.000 0.833 716 Q CB -1.325 27.449 28.738 0.060 0.000 0.896 716 Q HN 0.321 nan 8.270 nan 0.000 0.434 717 P HA -0.174 nan 4.420 nan 0.000 0.218 717 P C 0.909 178.202 177.300 -0.011 0.000 1.148 717 P CA 1.079 64.157 63.100 -0.037 0.000 0.822 717 P CB -0.301 31.409 31.700 0.017 0.000 0.784 718 W N 0.166 121.417 121.300 -0.082 0.000 2.413 718 W HA -0.061 4.600 4.660 0.002 0.000 0.315 718 W C 2.070 178.574 176.519 -0.026 0.000 1.186 718 W CA 1.159 58.493 57.345 -0.018 0.000 1.326 718 W CB -0.993 28.501 29.460 0.056 0.000 1.153 718 W HN -0.259 nan 8.180 nan 0.000 0.489 719 L N 0.525 121.813 121.223 0.108 0.000 2.021 719 L HA -0.310 4.031 4.340 0.002 0.000 0.215 719 L C 2.629 179.263 176.870 -0.394 0.000 1.074 719 L CA 1.984 56.775 54.840 -0.082 0.000 0.760 719 L CB -0.978 41.157 42.059 0.126 0.000 0.889 719 L HN -0.027 nan 8.230 nan 0.000 0.433 720 R N -0.464 119.624 120.500 -0.686 0.000 2.094 720 R HA -0.250 4.091 4.340 0.002 0.000 0.239 720 R C 2.337 178.308 176.300 -0.548 0.000 1.137 720 R CA 1.805 57.349 56.100 -0.927 0.000 0.943 720 R CB -0.480 29.341 30.300 -0.798 0.000 0.850 720 R HN 0.378 nan 8.270 nan 0.000 0.433 721 Q N -0.423 119.074 119.800 -0.505 0.000 2.217 721 Q HA -0.244 4.097 4.340 0.002 0.000 0.209 721 Q C 0.781 176.331 176.000 -0.749 0.000 0.988 721 Q CA 1.973 57.412 55.803 -0.607 0.000 0.878 721 Q CB 0.061 28.372 28.738 -0.712 0.000 0.909 721 Q HN 0.610 nan 8.270 nan 0.000 0.424 722 H N -2.458 116.312 119.070 -0.499 0.000 3.046 722 H HA 0.233 4.790 4.556 0.002 0.000 0.262 722 H C 0.510 175.495 175.328 -0.572 0.000 1.044 722 H CA 0.009 55.735 56.048 -0.536 0.000 1.209 722 H CB 0.870 30.189 29.762 -0.738 0.000 1.507 722 H HN 0.085 nan 8.280 nan 0.000 0.507 723 L N -0.256 120.758 121.223 -0.349 0.000 3.069 723 L HA 0.316 4.657 4.340 0.002 0.000 0.271 723 L C 2.071 178.929 176.870 -0.021 0.000 1.201 723 L CA 0.030 54.702 54.840 -0.280 0.000 1.015 723 L CB 0.826 42.800 42.059 -0.140 0.000 1.371 723 L HN 0.276 nan 8.230 nan 0.000 0.574 724 G N -0.404 108.357 108.800 -0.066 0.000 2.470 724 G HA2 -0.192 3.769 3.960 0.002 0.000 0.220 724 G HA3 -0.192 3.769 3.960 0.002 0.000 0.220 724 G C 1.032 175.943 174.900 0.020 0.000 1.121 724 G CA 0.664 45.776 45.100 0.020 0.000 0.766 724 G HN 0.312 nan 8.290 nan 0.000 0.553 725 D N -0.205 120.180 120.400 -0.024 0.000 2.305 725 D HA 0.023 4.664 4.640 0.002 0.000 0.206 725 D C 2.454 178.756 176.300 0.004 0.000 0.974 725 D CA 0.284 54.284 54.000 -0.001 0.000 0.871 725 D CB 0.535 41.342 40.800 0.012 0.000 0.947 725 D HN 0.250 nan 8.370 nan 0.000 0.516 726 V N 0.786 120.679 119.914 -0.035 0.000 2.426 726 V HA 0.052 4.173 4.120 0.002 0.000 0.242 726 V C 1.058 177.123 176.094 -0.048 0.000 1.036 726 V CA 0.818 63.096 62.300 -0.037 0.000 1.044 726 V CB 0.371 32.101 31.823 -0.155 0.000 0.688 726 V HN 0.008 nan 8.190 nan 0.000 0.462 727 L N 0.082 121.260 121.223 -0.075 0.000 2.354 727 L HA 0.449 4.790 4.340 0.002 0.000 0.269 727 L C -0.565 176.220 176.870 -0.143 0.000 1.005 727 L CA -0.393 54.335 54.840 -0.188 0.000 0.819 727 L CB 1.761 43.556 42.059 -0.439 0.000 1.311 727 L HN 0.095 nan 8.230 nan 0.000 0.423 728 N N 1.823 120.431 118.700 -0.153 0.000 2.439 728 N HA 0.341 5.082 4.740 0.002 0.000 0.243 728 N C -1.027 174.409 175.510 -0.123 0.000 1.088 728 N CA -0.299 52.713 53.050 -0.063 0.000 0.940 728 N CB 0.424 38.893 38.487 -0.031 0.000 1.180 728 N HN 0.259 nan 8.380 nan 0.000 0.505 729 F N 1.563 121.490 119.950 -0.037 0.000 2.410 729 F HA 0.291 4.819 4.527 0.002 0.000 0.334 729 F C 0.820 176.594 175.800 -0.043 0.000 1.134 729 F CA -0.595 57.380 58.000 -0.041 0.000 1.227 729 F CB 0.654 39.623 39.000 -0.051 0.000 1.194 729 F HN 0.115 nan 8.300 nan 0.000 0.571 730 L N 2.852 124.147 121.223 0.120 0.000 2.375 730 L HA 0.409 4.751 4.340 0.002 0.000 0.268 730 L C -2.100 174.795 176.870 0.042 0.000 1.058 730 L CA -2.091 52.766 54.840 0.028 0.000 0.803 730 L CB 0.589 42.596 42.059 -0.088 0.000 1.212 730 L HN 0.345 nan 8.230 nan 0.000 0.451 731 P HA -0.053 nan 4.420 nan 0.000 0.263 731 P C -0.153 177.150 177.300 0.005 0.000 1.168 731 P CA 0.352 63.456 63.100 0.006 0.000 0.759 731 P CB 0.332 32.030 31.700 -0.004 0.000 0.782 732 L N 0.000 121.227 121.223 0.007 0.000 2.949 732 L HA 0.000 4.341 4.340 0.002 0.000 0.249 732 L CA 0.000 54.849 54.840 0.014 0.000 0.813 732 L CB 0.000 42.062 42.059 0.004 0.000 0.961 732 L HN 0.000 nan 8.230 nan 0.000 0.502