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 1t8i_1_A DATA FIRST_RESID 201 DATA SEQUENCE QKWKWWEEER YPEGIKWKFL EHKGPVFAPP YEPLPENVKF YYDGKVMKLS DATA SEQUENCE PKAEEVATFF AKMLDHEYTT KEIFRKNFFK DWRKEMTNEE KNIITNLSKC DATA SEQUENCE DFTQMSQYFK AQTEARKQMS KEEKLKIKEE NEKLLKEYGF CIMDNHKERI DATA SEQUENCE ANFKIEPPGL FRGRGNHPKM GMLKRRIMPE DIIINCSKDA KVPSPPPGHK DATA SEQUENCE WKEVRHDNKV TWLVSWTENI QGSIKYIMLN PSSRIKGEKD WQKYETARRL DATA SEQUENCE KKCVDKIRNQ YREDWKSKEM KVRQRAVALY FIDKLALRAG NEKEEGETAD DATA SEQUENCE TVGCCSLRVE HINLHPELDG QEYVVEFDFL GKDSIRYYNK VPVEKRVFKN DATA SEQUENCE LQLFMENKQP EDDLFDRLNT GILNKHLQDL MEGLTAKVFR TYNASITLQQ DATA SEQUENCE QLKELTAPDE NIPAKILSYN RANRAVAILC NHQRAPPKTF EKSMMNLQTK DATA SEQUENCE IDAKKEQLAD ARRDLKSAKA DAKVMKDAKT KKVVESKKKA VQRLEEQLMK DATA SEQUENCE LEVQATDREE NKQIALGTSK LNXLDPRITV AWCKKWGVPI EKIYNKTQRE DATA SEQUENCE KFAWAIDMAD EDYEF 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 201 Q HA 0.000 nan 4.340 nan 0.000 0.214 201 Q C 0.000 176.064 176.000 0.106 0.000 1.003 201 Q CA 0.000 55.854 55.803 0.085 0.000 1.022 201 Q CB 0.000 28.793 28.738 0.091 0.000 1.108 202 K N -0.725 119.759 120.400 0.141 0.000 6.692 202 K HA 0.060 4.378 4.320 -0.003 0.000 0.775 202 K C -0.501 176.195 176.600 0.160 0.000 2.128 202 K CA 0.980 57.368 56.287 0.169 0.000 1.684 202 K CB -2.521 30.071 32.500 0.154 0.000 1.997 202 K HN 1.879 nan 8.250 nan 0.000 0.306 203 W N 4.858 126.132 121.300 -0.044 0.000 2.485 203 W HA 0.439 5.098 4.660 -0.003 0.000 0.315 203 W C 0.378 176.667 176.519 -0.383 0.000 1.304 203 W CA -0.873 56.368 57.345 -0.173 0.000 1.345 203 W CB 0.716 29.994 29.460 -0.304 0.000 1.368 203 W HN 0.585 nan 8.180 nan 0.000 0.497 204 K N 8.895 128.880 120.400 -0.692 0.000 2.111 204 K HA -0.032 4.286 4.320 -0.003 0.000 0.249 204 K C 1.284 176.857 176.600 -1.712 0.000 1.157 204 K CA -0.344 54.937 56.287 -1.678 0.000 1.048 204 K CB -0.320 31.479 32.500 -1.168 0.000 1.498 204 K HN 0.759 nan 8.250 nan 0.000 0.344 205 W N 1.586 121.807 121.300 -1.800 0.000 2.421 205 W HA -0.178 4.481 4.660 -0.002 0.000 0.270 205 W C 0.666 176.890 176.519 -0.491 0.000 1.233 205 W CA 0.234 56.746 57.345 -1.388 0.000 1.226 205 W CB -0.958 27.564 29.460 -1.564 0.000 1.121 205 W HN 0.546 nan 8.180 nan 0.000 0.579 206 W N 1.581 122.392 121.300 -0.815 0.000 2.825 206 W HA 0.185 4.843 4.660 -0.003 0.000 0.243 206 W C 1.400 177.840 176.519 -0.131 0.000 1.293 206 W CA 1.072 58.107 57.345 -0.516 0.000 1.403 206 W CB -1.157 27.700 29.460 -1.006 0.000 1.134 206 W HN -0.081 nan 8.180 nan 0.000 0.666 207 E N 0.429 120.449 120.200 -0.300 0.000 2.447 207 E HA -0.021 4.328 4.350 -0.003 0.000 0.195 207 E C 0.918 177.520 176.600 0.003 0.000 1.028 207 E CA 0.144 56.474 56.400 -0.116 0.000 0.876 207 E CB 0.134 29.693 29.700 -0.236 0.000 0.885 207 E HN 0.054 nan 8.360 nan 0.000 0.500 208 E N 1.027 121.247 120.200 0.033 0.000 2.345 208 E HA 0.065 4.413 4.350 -0.003 0.000 0.259 208 E C -0.096 176.597 176.600 0.156 0.000 1.117 208 E CA -0.027 56.451 56.400 0.131 0.000 0.913 208 E CB 0.568 30.401 29.700 0.222 0.000 1.057 208 E HN 0.077 nan 8.360 nan 0.000 0.432 209 E N 1.836 122.109 120.200 0.121 0.000 2.290 209 E HA 0.013 4.362 4.350 -0.003 0.000 0.277 209 E C -0.117 176.535 176.600 0.086 0.000 1.035 209 E CA -0.304 56.146 56.400 0.084 0.000 0.873 209 E CB 0.561 30.285 29.700 0.040 0.000 1.029 209 E HN 0.161 nan 8.360 nan 0.000 0.419 210 R N 2.965 123.514 120.500 0.082 0.000 2.500 210 R HA -0.169 4.169 4.340 -0.003 0.000 0.281 210 R C -0.294 176.047 176.300 0.069 0.000 0.953 210 R CA 0.540 56.689 56.100 0.083 0.000 1.108 210 R CB -0.082 30.227 30.300 0.015 0.000 0.901 210 R HN 0.434 nan 8.270 nan 0.000 0.410 211 Y N 5.129 125.461 120.300 0.053 0.000 2.713 211 Y HA 0.023 4.571 4.550 -0.002 0.000 0.341 211 Y C -1.371 174.532 175.900 0.006 0.000 1.167 211 Y CA -1.364 56.763 58.100 0.045 0.000 1.503 211 Y CB 0.120 38.611 38.460 0.051 0.000 1.199 211 Y HN 0.450 nan 8.280 nan 0.000 0.525 212 P HA -0.151 nan 4.420 nan 0.000 0.257 212 P C -0.262 177.088 177.300 0.082 0.000 1.162 212 P CA 0.248 63.369 63.100 0.034 0.000 0.762 212 P CB 0.363 32.050 31.700 -0.021 0.000 0.753 213 E N 2.851 123.072 120.200 0.036 0.000 2.829 213 E HA -0.096 4.253 4.350 -0.003 0.000 0.264 213 E C 1.277 177.877 176.600 0.000 0.000 0.922 213 E CA 1.806 58.214 56.400 0.013 0.000 0.960 213 E CB -0.152 29.542 29.700 -0.009 0.000 0.918 213 E HN 0.759 nan 8.360 nan 0.000 0.497 214 G N 4.794 113.582 108.800 -0.020 0.000 4.024 214 G HA2 -0.273 3.686 3.960 -0.003 0.000 0.206 214 G HA3 -0.273 3.686 3.960 -0.003 0.000 0.206 214 G C 0.469 175.317 174.900 -0.086 0.000 1.608 214 G CA -0.029 45.041 45.100 -0.051 0.000 1.221 214 G HN 0.596 nan 8.290 nan 0.000 0.623 215 I N 2.412 122.946 120.570 -0.059 0.000 2.648 215 I HA 0.167 4.336 4.170 -0.003 0.000 0.284 215 I C 1.419 177.438 176.117 -0.163 0.000 1.153 215 I CA 0.149 61.378 61.300 -0.118 0.000 1.426 215 I CB 1.132 39.128 38.000 -0.007 0.000 1.381 215 I HN 0.257 nan 8.210 nan 0.000 0.571 216 K N 6.010 126.160 120.400 -0.418 0.000 2.350 216 K HA 0.157 4.475 4.320 -0.003 0.000 0.196 216 K C -0.304 175.942 176.600 -0.590 0.000 1.084 216 K CA 0.673 56.673 56.287 -0.478 0.000 0.967 216 K CB 0.810 33.121 32.500 -0.316 0.000 0.950 216 K HN 0.700 nan 8.250 nan 0.000 0.512 217 W N -0.075 121.043 121.300 -0.304 0.000 3.146 217 W HA 0.413 5.071 4.660 -0.003 0.000 0.319 217 W C -0.049 176.515 176.519 0.075 0.000 1.258 217 W CA -0.686 56.568 57.345 -0.153 0.000 1.189 217 W CB 0.319 29.706 29.460 -0.122 0.000 1.412 217 W HN -0.326 nan 8.180 nan 0.000 0.567 218 K N 0.312 121.020 120.400 0.514 0.000 2.287 218 K HA 0.180 4.499 4.320 -0.003 0.000 0.199 218 K C -0.280 176.654 176.600 0.558 0.000 1.061 218 K CA 0.635 57.167 56.287 0.408 0.000 0.976 218 K CB 0.955 33.652 32.500 0.329 0.000 0.898 218 K HN 0.215 nan 8.250 nan 0.000 0.492 219 F N 1.085 121.269 119.950 0.389 0.000 2.581 219 F HA 0.486 5.012 4.527 -0.002 0.000 0.311 219 F C -2.015 173.796 175.800 0.017 0.000 1.113 219 F CA -1.414 56.715 58.000 0.216 0.000 0.935 219 F CB 1.678 40.738 39.000 0.100 0.000 1.232 219 F HN -0.274 nan 8.300 nan 0.000 0.445 220 L N 5.576 126.314 121.223 -0.809 0.000 2.482 220 L HA 0.531 4.870 4.340 -0.003 0.000 0.269 220 L C -1.610 174.728 176.870 -0.886 0.000 0.967 220 L CA -0.216 54.067 54.840 -0.929 0.000 0.851 220 L CB 1.748 42.940 42.059 -1.445 0.000 1.242 220 L HN 0.767 nan 8.230 nan 0.000 0.404 221 E N 3.283 123.081 120.200 -0.670 0.000 2.266 221 E HA 0.733 5.081 4.350 -0.003 0.000 0.268 221 E C -1.718 174.797 176.600 -0.141 0.000 0.879 221 E CA -0.526 55.608 56.400 -0.442 0.000 0.762 221 E CB 1.411 30.884 29.700 -0.379 0.000 1.199 221 E HN 0.812 nan 8.360 nan 0.000 0.422 222 H N 1.118 120.079 119.070 -0.182 0.000 3.094 222 H HA 0.348 4.902 4.556 -0.003 0.000 0.346 222 H C -0.412 174.885 175.328 -0.051 0.000 1.238 222 H CA -0.978 55.005 56.048 -0.107 0.000 1.209 222 H CB 0.872 30.566 29.762 -0.114 0.000 1.911 222 H HN 0.203 nan 8.280 nan 0.000 0.540 223 K N 1.647 122.102 120.400 0.092 0.000 2.574 223 K HA 0.144 4.462 4.320 -0.003 0.000 0.193 223 K C 0.807 177.575 176.600 0.280 0.000 1.035 223 K CA 1.127 57.454 56.287 0.067 0.000 0.982 223 K CB -0.561 31.836 32.500 -0.172 0.000 0.795 223 K HN 0.999 nan 8.250 nan 0.000 0.491 224 G N 1.835 110.893 108.800 0.428 0.000 2.698 224 G HA2 -0.199 3.760 3.960 -0.003 0.000 0.225 224 G HA3 -0.199 3.760 3.960 -0.003 0.000 0.225 224 G C -2.881 172.211 174.900 0.320 0.000 1.345 224 G CA -0.720 44.605 45.100 0.376 0.000 0.871 224 G HN 0.035 nan 8.290 nan 0.000 0.540 225 P HA 0.557 nan 4.420 nan 0.000 0.286 225 P C -0.299 176.864 177.300 -0.228 0.000 1.261 225 P CA -0.402 62.654 63.100 -0.072 0.000 0.821 225 P CB 1.703 33.215 31.700 -0.313 0.000 1.013 226 V N 3.478 123.225 119.914 -0.279 0.000 2.439 226 V HA 0.243 4.362 4.120 -0.003 0.000 0.282 226 V C 0.463 176.286 176.094 -0.453 0.000 1.039 226 V CA -0.275 61.814 62.300 -0.352 0.000 0.913 226 V CB -0.056 31.604 31.823 -0.272 0.000 0.983 226 V HN 0.374 nan 8.190 nan 0.000 0.460 227 F N 2.254 122.124 119.950 -0.133 0.000 2.380 227 F HA 0.591 5.116 4.527 -0.003 0.000 0.325 227 F C 0.965 176.690 175.800 -0.125 0.000 1.136 227 F CA -0.306 57.611 58.000 -0.139 0.000 1.171 227 F CB 0.708 39.633 39.000 -0.125 0.000 1.230 227 F HN 0.549 nan 8.300 nan 0.000 0.554 228 A N 3.306 126.157 122.820 0.051 0.000 2.488 228 A HA 0.314 4.633 4.320 -0.003 0.000 0.249 228 A C -2.118 175.499 177.584 0.056 0.000 1.083 228 A CA -1.356 50.686 52.037 0.008 0.000 0.768 228 A CB -0.898 18.094 19.000 -0.013 0.000 1.017 228 A HN 0.488 nan 8.150 nan 0.000 0.496 229 P HA 0.080 nan 4.420 nan 0.000 0.261 229 P C -2.281 175.075 177.300 0.093 0.000 1.173 229 P CA -0.467 62.670 63.100 0.061 0.000 0.760 229 P CB -0.356 31.375 31.700 0.051 0.000 0.783 230 P HA -0.055 nan 4.420 nan 0.000 0.269 230 P C -0.495 176.909 177.300 0.174 0.000 1.211 230 P CA 0.017 63.188 63.100 0.117 0.000 0.781 230 P CB 0.329 32.074 31.700 0.075 0.000 0.877 231 Y N 1.799 122.140 120.300 0.068 0.000 2.377 231 Y HA 0.085 4.634 4.550 -0.002 0.000 0.330 231 Y C 0.387 176.332 175.900 0.076 0.000 1.108 231 Y CA -0.367 57.783 58.100 0.084 0.000 1.308 231 Y CB 0.406 38.910 38.460 0.073 0.000 1.216 231 Y HN 0.252 nan 8.280 nan 0.000 0.518 232 E N 8.267 128.222 120.200 -0.409 0.000 2.055 232 E HA 0.285 4.633 4.350 -0.003 0.000 0.274 232 E C -2.402 173.751 176.600 -0.745 0.000 0.949 232 E CA -1.963 54.201 56.400 -0.393 0.000 0.775 232 E CB 0.589 30.220 29.700 -0.116 0.000 1.097 232 E HN 0.582 nan 8.360 nan 0.000 0.404 233 P HA 0.020 nan 4.420 nan 0.000 0.271 233 P C -0.071 177.112 177.300 -0.196 0.000 1.238 233 P CA -0.173 62.624 63.100 -0.504 0.000 0.794 233 P CB 0.566 32.133 31.700 -0.222 0.000 0.959 234 L N 2.020 123.202 121.223 -0.069 0.000 2.417 234 L HA 0.310 4.649 4.340 -0.003 0.000 0.268 234 L C -1.435 175.341 176.870 -0.157 0.000 1.158 234 L CA -1.661 53.117 54.840 -0.102 0.000 0.819 234 L CB -0.312 41.712 42.059 -0.057 0.000 1.112 234 L HN 0.370 nan 8.230 nan 0.000 0.458 235 P HA 0.074 nan 4.420 nan 0.000 0.275 235 P C -0.111 177.090 177.300 -0.164 0.000 1.270 235 P CA -0.419 62.561 63.100 -0.200 0.000 0.791 235 P CB 0.521 32.073 31.700 -0.247 0.000 1.089 236 E N 0.751 120.882 120.200 -0.116 0.000 2.077 236 E HA -0.219 4.129 4.350 -0.003 0.000 0.193 236 E C 1.409 177.956 176.600 -0.088 0.000 0.989 236 E CA 1.617 57.967 56.400 -0.083 0.000 0.800 236 E CB -1.397 28.270 29.700 -0.056 0.000 0.746 236 E HN 0.492 nan 8.360 nan 0.000 0.452 237 N N 1.393 120.029 118.700 -0.108 0.000 2.550 237 N HA -0.068 4.670 4.740 -0.003 0.000 0.186 237 N C -0.171 175.272 175.510 -0.111 0.000 1.110 237 N CA 0.451 53.447 53.050 -0.091 0.000 0.912 237 N CB 0.141 38.580 38.487 -0.080 0.000 0.968 237 N HN 0.088 nan 8.380 nan 0.000 0.448 238 V N 1.664 121.470 119.914 -0.180 0.000 2.240 238 V HA 0.229 4.348 4.120 -0.003 0.000 0.265 238 V C -0.293 175.748 176.094 -0.088 0.000 1.073 238 V CA -0.753 61.442 62.300 -0.176 0.000 0.857 238 V CB 0.106 31.684 31.823 -0.407 0.000 1.114 238 V HN 0.062 nan 8.190 nan 0.000 0.469 239 K N 3.619 123.978 120.400 -0.068 0.000 2.118 239 K HA 0.621 4.940 4.320 -0.003 0.000 0.267 239 K C -0.686 175.808 176.600 -0.178 0.000 0.991 239 K CA -0.353 55.835 56.287 -0.165 0.000 0.916 239 K CB 1.373 33.677 32.500 -0.326 0.000 1.041 239 K HN 0.417 nan 8.250 nan 0.000 0.455 240 F N 2.041 121.791 119.950 -0.334 0.000 2.450 240 F HA 0.481 5.007 4.527 -0.003 0.000 0.332 240 F C -1.240 174.325 175.800 -0.392 0.000 1.093 240 F CA -0.750 57.130 58.000 -0.200 0.000 1.003 240 F CB 0.784 39.791 39.000 0.011 0.000 1.151 240 F HN 0.445 nan 8.300 nan 0.000 0.474 241 Y N 5.309 125.177 120.300 -0.720 0.000 2.409 241 Y HA 0.450 4.998 4.550 -0.003 0.000 0.343 241 Y C -1.379 174.024 175.900 -0.828 0.000 0.973 241 Y CA -0.920 56.830 58.100 -0.583 0.000 1.064 241 Y CB 1.663 39.948 38.460 -0.290 0.000 1.207 241 Y HN 0.608 nan 8.280 nan 0.000 0.452 242 Y N 2.837 122.898 120.300 -0.397 0.000 2.391 242 Y HA 0.316 4.864 4.550 -0.003 0.000 0.341 242 Y C 0.376 176.221 175.900 -0.091 0.000 0.965 242 Y CA -1.284 56.661 58.100 -0.257 0.000 1.067 242 Y CB 1.293 39.686 38.460 -0.111 0.000 1.199 242 Y HN 0.824 nan 8.280 nan 0.000 0.450 243 D N 3.909 123.869 120.400 -0.735 0.000 3.039 243 D HA -0.240 4.398 4.640 -0.003 0.000 0.222 243 D C 1.090 177.261 176.300 -0.215 0.000 1.179 243 D CA 2.296 55.999 54.000 -0.496 0.000 0.880 243 D CB -1.016 39.528 40.800 -0.427 0.000 1.115 243 D HN 1.373 nan 8.370 nan 0.000 0.416 244 G N -0.425 108.275 108.800 -0.167 0.000 2.317 244 G HA2 -0.327 3.632 3.960 -0.003 0.000 0.227 244 G HA3 -0.327 3.632 3.960 -0.003 0.000 0.227 244 G C 0.143 175.035 174.900 -0.014 0.000 1.042 244 G CA 0.614 45.640 45.100 -0.124 0.000 0.623 244 G HN 0.621 nan 8.290 nan 0.000 0.509 245 K N 1.564 122.001 120.400 0.061 0.000 2.183 245 K HA 0.690 5.008 4.320 -0.003 0.000 0.274 245 K C 0.435 177.160 176.600 0.208 0.000 1.009 245 K CA -0.699 55.675 56.287 0.145 0.000 0.888 245 K CB 2.682 35.232 32.500 0.083 0.000 1.078 245 K HN 0.268 nan 8.250 nan 0.000 0.459 246 V N 3.289 123.341 119.914 0.231 0.000 2.681 246 V HA -0.093 4.026 4.120 -0.003 0.000 0.306 246 V C 0.373 176.485 176.094 0.031 0.000 1.077 246 V CA 0.563 62.866 62.300 0.005 0.000 1.224 246 V CB -0.488 31.311 31.823 -0.040 0.000 0.879 246 V HN 0.815 nan 8.190 nan 0.000 0.494 247 M N 4.599 124.220 119.600 0.036 0.000 2.259 247 M HA 0.360 4.838 4.480 -0.003 0.000 0.304 247 M C -0.277 176.140 176.300 0.196 0.000 1.019 247 M CA -0.609 54.792 55.300 0.170 0.000 0.922 247 M CB 2.066 34.858 32.600 0.320 0.000 1.600 247 M HN 0.757 nan 8.290 nan 0.000 0.433 248 K N 5.428 125.894 120.400 0.111 0.000 2.273 248 K HA 0.369 4.688 4.320 -0.003 0.000 0.287 248 K C -1.400 175.240 176.600 0.067 0.000 1.089 248 K CA -0.202 56.129 56.287 0.073 0.000 0.909 248 K CB 0.381 32.904 32.500 0.037 0.000 1.123 248 K HN 0.747 nan 8.250 nan 0.000 0.473 249 L N 4.602 125.862 121.223 0.061 0.000 2.260 249 L HA 0.111 4.449 4.340 -0.003 0.000 0.289 249 L C 0.421 177.311 176.870 0.034 0.000 1.057 249 L CA -0.493 54.360 54.840 0.022 0.000 0.811 249 L CB 1.370 43.402 42.059 -0.045 0.000 1.184 249 L HN 0.758 nan 8.230 nan 0.000 0.429 250 S N 3.334 119.046 115.700 0.020 0.000 2.549 250 S HA 0.105 4.573 4.470 -0.003 0.000 0.286 250 S C -1.676 172.957 174.600 0.054 0.000 1.314 250 S CA -1.034 57.181 58.200 0.025 0.000 1.062 250 S CB 0.824 64.024 63.200 -0.000 0.000 0.865 250 S HN 0.436 nan 8.310 nan 0.000 0.498 251 P HA -0.246 nan 4.420 nan 0.000 0.222 251 P C 1.417 178.782 177.300 0.109 0.000 1.155 251 P CA 1.852 65.044 63.100 0.153 0.000 0.890 251 P CB 0.050 31.824 31.700 0.123 0.000 0.790 252 K N -0.992 119.434 120.400 0.042 0.000 1.985 252 K HA -0.092 4.226 4.320 -0.003 0.000 0.210 252 K C 2.053 178.639 176.600 -0.024 0.000 1.047 252 K CA 1.719 58.003 56.287 -0.004 0.000 0.932 252 K CB -0.787 31.710 32.500 -0.005 0.000 0.716 252 K HN -0.019 nan 8.250 nan 0.000 0.439 253 A N 0.643 123.481 122.820 0.030 0.000 1.968 253 A HA -0.160 4.158 4.320 -0.003 0.000 0.217 253 A C 2.011 179.683 177.584 0.147 0.000 1.169 253 A CA 1.603 53.733 52.037 0.155 0.000 0.638 253 A CB -0.525 18.538 19.000 0.106 0.000 0.812 253 A HN 0.552 nan 8.150 nan 0.000 0.446 254 E N -0.261 119.966 120.200 0.044 0.000 2.118 254 E HA -0.255 4.094 4.350 -0.003 0.000 0.195 254 E C 1.967 178.474 176.600 -0.156 0.000 0.992 254 E CA 1.428 57.843 56.400 0.025 0.000 0.804 254 E CB -0.093 29.703 29.700 0.159 0.000 0.741 254 E HN 0.776 nan 8.360 nan 0.000 0.458 255 E N -0.367 119.556 120.200 -0.461 0.000 2.047 255 E HA -0.150 4.198 4.350 -0.003 0.000 0.191 255 E C 2.074 177.973 176.600 -1.169 0.000 0.987 255 E CA 1.295 57.029 56.400 -1.111 0.000 0.799 255 E CB 0.206 29.108 29.700 -1.331 0.000 0.752 255 E HN 0.149 nan 8.360 nan 0.000 0.449 256 V N 1.232 120.725 119.914 -0.703 0.000 2.469 256 V HA -0.247 3.871 4.120 -0.003 0.000 0.251 256 V C 2.352 178.121 176.094 -0.543 0.000 1.064 256 V CA 1.698 63.684 62.300 -0.523 0.000 1.066 256 V CB -0.781 30.919 31.823 -0.205 0.000 0.667 256 V HN 0.381 nan 8.190 nan 0.000 0.461 257 A N 0.947 123.430 122.820 -0.562 0.000 2.014 257 A HA -0.144 4.175 4.320 -0.003 0.000 0.218 257 A C 2.479 179.907 177.584 -0.260 0.000 1.163 257 A CA 1.958 53.707 52.037 -0.480 0.000 0.652 257 A CB -0.736 18.152 19.000 -0.187 0.000 0.808 257 A HN 0.641 nan 8.150 nan 0.000 0.449 258 T N -3.161 111.227 114.554 -0.278 0.000 2.857 258 T HA -0.075 4.273 4.350 -0.003 0.000 0.266 258 T C 1.546 176.166 174.700 -0.135 0.000 1.048 258 T CA 1.130 63.162 62.100 -0.113 0.000 1.139 258 T CB -0.573 68.257 68.868 -0.064 0.000 0.874 258 T HN 0.187 nan 8.240 nan 0.000 0.455 259 F N 0.795 120.633 119.950 -0.186 0.000 2.202 259 F HA 0.147 4.672 4.527 -0.003 0.000 0.301 259 F C 1.981 177.662 175.800 -0.198 0.000 1.082 259 F CA -0.401 57.493 58.000 -0.176 0.000 1.313 259 F CB -1.321 37.620 39.000 -0.099 0.000 1.024 259 F HN 0.194 nan 8.300 nan 0.000 0.495 260 F N 0.376 120.122 119.950 -0.341 0.000 2.179 260 F HA 0.145 4.670 4.527 -0.003 0.000 0.292 260 F C 2.353 177.878 175.800 -0.457 0.000 1.089 260 F CA 0.913 58.543 58.000 -0.616 0.000 1.295 260 F CB -0.714 37.512 39.000 -1.290 0.000 1.041 260 F HN -0.101 nan 8.300 nan 0.000 0.487 261 A N 0.292 122.927 122.820 -0.308 0.000 1.892 261 A HA -0.278 4.041 4.320 -0.003 0.000 0.218 261 A C 2.149 179.675 177.584 -0.096 0.000 1.188 261 A CA 2.138 54.113 52.037 -0.104 0.000 0.631 261 A CB -0.812 18.306 19.000 0.196 0.000 0.822 261 A HN 0.401 nan 8.150 nan 0.000 0.447 262 K N -1.304 119.006 120.400 -0.150 0.000 2.442 262 K HA 0.097 4.416 4.320 -0.003 0.000 0.198 262 K C 1.516 178.012 176.600 -0.172 0.000 1.042 262 K CA 1.060 57.243 56.287 -0.174 0.000 0.958 262 K CB -0.114 32.219 32.500 -0.278 0.000 0.766 262 K HN 0.572 nan 8.250 nan 0.000 0.474 263 M N -0.339 119.115 119.600 -0.243 0.000 2.337 263 M HA 0.053 4.531 4.480 -0.003 0.000 0.256 263 M C 1.026 177.079 176.300 -0.411 0.000 1.075 263 M CA -0.056 55.088 55.300 -0.260 0.000 1.024 263 M CB 0.374 32.848 32.600 -0.210 0.000 1.429 263 M HN 0.019 nan 8.290 nan 0.000 0.497 264 L N 1.197 122.157 121.223 -0.438 0.000 2.151 264 L HA -0.294 4.045 4.340 -0.003 0.000 0.215 264 L C 1.459 178.158 176.870 -0.285 0.000 1.084 264 L CA 2.061 56.671 54.840 -0.383 0.000 0.764 264 L CB -0.940 41.006 42.059 -0.188 0.000 0.891 264 L HN 0.318 nan 8.230 nan 0.000 0.435 265 D N -1.611 118.625 120.400 -0.273 0.000 2.219 265 D HA -0.084 4.555 4.640 -0.003 0.000 0.205 265 D C 0.774 176.863 176.300 -0.351 0.000 0.970 265 D CA 0.586 54.419 54.000 -0.278 0.000 0.851 265 D CB -0.078 40.546 40.800 -0.292 0.000 0.943 265 D HN 0.432 nan 8.370 nan 0.000 0.488 266 H N 0.094 118.878 119.070 -0.477 0.000 2.629 266 H HA 0.083 4.638 4.556 -0.002 0.000 0.357 266 H C 1.289 176.255 175.328 -0.604 0.000 1.121 266 H CA -0.222 55.424 56.048 -0.671 0.000 1.406 266 H CB 1.132 30.127 29.762 -1.279 0.000 1.456 266 H HN -0.126 nan 8.280 nan 0.000 0.579 267 E N 2.326 122.345 120.200 -0.301 0.000 2.268 267 E HA -0.155 4.193 4.350 -0.003 0.000 0.195 267 E C 1.360 177.851 176.600 -0.181 0.000 0.995 267 E CA 0.746 57.032 56.400 -0.190 0.000 0.836 267 E CB 0.048 29.696 29.700 -0.087 0.000 0.763 267 E HN 0.716 nan 8.360 nan 0.000 0.491 268 Y N -0.042 120.119 120.300 -0.233 0.000 2.509 268 Y HA -0.007 4.542 4.550 -0.002 0.000 0.293 268 Y C 2.112 177.674 175.900 -0.563 0.000 1.133 268 Y CA 1.182 59.068 58.100 -0.356 0.000 1.283 268 Y CB -1.413 36.793 38.460 -0.424 0.000 1.001 268 Y HN -0.116 nan 8.280 nan 0.000 0.555 269 T N -2.505 111.755 114.554 -0.490 0.000 3.155 269 T HA -0.095 4.253 4.350 -0.003 0.000 0.264 269 T C 1.223 175.940 174.700 0.028 0.000 1.160 269 T CA 1.104 62.954 62.100 -0.416 0.000 1.075 269 T CB -0.965 67.545 68.868 -0.597 0.000 0.921 269 T HN 0.608 nan 8.240 nan 0.000 0.533 270 T N -2.422 112.144 114.554 0.021 0.000 3.054 270 T HA 0.305 4.653 4.350 -0.003 0.000 0.255 270 T C 0.559 175.352 174.700 0.155 0.000 1.035 270 T CA -0.657 61.512 62.100 0.115 0.000 0.941 270 T CB 0.126 69.030 68.868 0.060 0.000 1.026 270 T HN 0.126 nan 8.240 nan 0.000 0.533 271 K N 2.055 122.564 120.400 0.181 0.000 2.270 271 K HA 0.233 4.551 4.320 -0.003 0.000 0.276 271 K C 0.976 177.738 176.600 0.270 0.000 1.023 271 K CA -0.378 56.034 56.287 0.208 0.000 0.955 271 K CB 1.109 33.741 32.500 0.219 0.000 0.975 271 K HN 0.080 nan 8.250 nan 0.000 0.471 272 E N 2.207 122.532 120.200 0.208 0.000 2.021 272 E HA -0.219 4.129 4.350 -0.003 0.000 0.200 272 E C 1.920 178.659 176.600 0.231 0.000 1.015 272 E CA 1.639 58.158 56.400 0.199 0.000 0.824 272 E CB -0.165 29.622 29.700 0.146 0.000 0.762 272 E HN 0.536 nan 8.360 nan 0.000 0.454 273 I N 0.297 120.996 120.570 0.215 0.000 2.194 273 I HA -0.292 3.876 4.170 -0.003 0.000 0.246 273 I C 2.456 178.722 176.117 0.249 0.000 1.093 273 I CA 1.188 62.610 61.300 0.204 0.000 1.355 273 I CB -0.389 37.719 38.000 0.180 0.000 1.046 273 I HN 0.020 nan 8.210 nan 0.000 0.413 274 F N 1.773 121.840 119.950 0.194 0.000 2.069 274 F HA -0.230 4.296 4.527 -0.003 0.000 0.298 274 F C 2.733 178.730 175.800 0.328 0.000 1.113 274 F CA 1.757 59.900 58.000 0.238 0.000 1.214 274 F CB -0.181 38.958 39.000 0.231 0.000 0.978 274 F HN -0.154 nan 8.300 nan 0.000 0.474 275 R N -0.063 120.765 120.500 0.548 0.000 2.115 275 R HA -0.120 4.218 4.340 -0.003 0.000 0.226 275 R C 2.250 178.777 176.300 0.377 0.000 1.100 275 R CA 1.309 57.714 56.100 0.508 0.000 0.980 275 R CB -0.324 30.253 30.300 0.462 0.000 0.875 275 R HN 0.286 nan 8.270 nan 0.000 0.445 276 K N 1.218 121.784 120.400 0.277 0.000 2.007 276 K HA -0.097 4.222 4.320 -0.003 0.000 0.206 276 K C 1.471 178.181 176.600 0.183 0.000 1.047 276 K CA 1.671 58.089 56.287 0.218 0.000 0.937 276 K CB -0.009 32.589 32.500 0.164 0.000 0.718 276 K HN 0.168 nan 8.250 nan 0.000 0.438 277 N N -0.337 118.443 118.700 0.133 0.000 2.188 277 N HA -0.146 4.592 4.740 -0.003 0.000 0.184 277 N C 1.657 177.200 175.510 0.054 0.000 1.018 277 N CA 1.001 54.090 53.050 0.067 0.000 0.858 277 N CB -0.177 38.330 38.487 0.032 0.000 0.989 277 N HN 0.118 nan 8.380 nan 0.000 0.426 278 F N 1.557 121.468 119.950 -0.064 0.000 2.026 278 F HA -0.192 4.333 4.527 -0.003 0.000 0.296 278 F C 2.005 177.841 175.800 0.060 0.000 1.133 278 F CA 1.267 59.221 58.000 -0.075 0.000 1.188 278 F CB -0.835 38.081 39.000 -0.140 0.000 0.968 278 F HN -0.055 nan 8.300 nan 0.000 0.476 279 F N 1.421 121.231 119.950 -0.233 0.000 2.154 279 F HA -0.243 4.281 4.527 -0.004 0.000 0.301 279 F C 2.534 178.240 175.800 -0.156 0.000 1.087 279 F CA 2.347 60.227 58.000 -0.200 0.000 1.274 279 F CB -0.663 38.368 39.000 0.052 0.000 1.009 279 F HN 0.086 nan 8.300 nan 0.000 0.485 280 K N 0.028 120.344 120.400 -0.139 0.000 2.057 280 K HA -0.178 4.140 4.320 -0.003 0.000 0.206 280 K C 1.838 178.302 176.600 -0.227 0.000 1.050 280 K CA 1.913 58.107 56.287 -0.156 0.000 0.935 280 K CB -0.338 32.145 32.500 -0.028 0.000 0.715 280 K HN 0.229 nan 8.250 nan 0.000 0.439 281 D N -0.734 119.544 120.400 -0.203 0.000 2.312 281 D HA -0.137 4.501 4.640 -0.003 0.000 0.211 281 D C 1.379 177.572 176.300 -0.178 0.000 0.964 281 D CA 0.568 54.473 54.000 -0.157 0.000 0.877 281 D CB 0.062 40.811 40.800 -0.085 0.000 0.924 281 D HN 0.391 nan 8.370 nan 0.000 0.515 282 W N 2.321 123.248 121.300 -0.622 0.000 2.494 282 W HA 0.017 4.675 4.660 -0.004 0.000 0.286 282 W C 2.038 178.240 176.519 -0.528 0.000 1.218 282 W CA 0.380 57.339 57.345 -0.644 0.000 1.313 282 W CB -0.202 28.658 29.460 -1.000 0.000 1.105 282 W HN -0.228 nan 8.180 nan 0.000 0.561 283 R N 0.838 120.984 120.500 -0.589 0.000 2.103 283 R HA -0.174 4.165 4.340 -0.003 0.000 0.242 283 R C 2.021 178.118 176.300 -0.339 0.000 1.142 283 R CA 1.787 57.542 56.100 -0.575 0.000 0.960 283 R CB -0.848 29.151 30.300 -0.502 0.000 0.858 283 R HN 0.302 nan 8.270 nan 0.000 0.439 284 K N 0.550 120.808 120.400 -0.236 0.000 2.032 284 K HA -0.152 4.166 4.320 -0.003 0.000 0.209 284 K C 1.430 177.954 176.600 -0.128 0.000 1.048 284 K CA 1.206 57.403 56.287 -0.151 0.000 0.927 284 K CB -0.091 32.344 32.500 -0.109 0.000 0.712 284 K HN 0.027 nan 8.250 nan 0.000 0.441 285 E N 0.250 120.384 120.200 -0.109 0.000 2.365 285 E HA 0.124 4.473 4.350 -0.003 0.000 0.188 285 E C -0.148 176.399 176.600 -0.088 0.000 1.102 285 E CA 0.281 56.644 56.400 -0.062 0.000 0.927 285 E CB -0.021 29.678 29.700 -0.003 0.000 1.073 285 E HN 0.202 nan 8.360 nan 0.000 0.467 286 M N -0.089 119.405 119.600 -0.177 0.000 2.578 286 M HA 0.279 4.757 4.480 -0.003 0.000 0.321 286 M C 0.326 176.528 176.300 -0.164 0.000 1.182 286 M CA -0.737 54.430 55.300 -0.222 0.000 0.965 286 M CB 1.888 34.246 32.600 -0.402 0.000 1.694 286 M HN -0.037 nan 8.290 nan 0.000 0.461 287 T N -1.607 112.865 114.554 -0.137 0.000 2.788 287 T HA 0.236 4.585 4.350 -0.003 0.000 0.287 287 T C 0.603 175.233 174.700 -0.116 0.000 1.007 287 T CA -0.504 61.535 62.100 -0.102 0.000 1.005 287 T CB 0.517 69.341 68.868 -0.074 0.000 1.012 287 T HN 0.648 nan 8.240 nan 0.000 0.530 288 N N 0.256 118.902 118.700 -0.089 0.000 2.309 288 N HA -0.019 4.719 4.740 -0.003 0.000 0.182 288 N C 1.465 176.925 175.510 -0.083 0.000 1.018 288 N CA 0.746 53.744 53.050 -0.086 0.000 0.876 288 N CB -0.188 38.261 38.487 -0.064 0.000 0.972 288 N HN 0.738 nan 8.380 nan 0.000 0.434 289 E N 0.093 120.249 120.200 -0.073 0.000 2.516 289 E HA -0.034 4.315 4.350 -0.003 0.000 0.199 289 E C 0.854 177.403 176.600 -0.086 0.000 1.069 289 E CA 0.556 56.918 56.400 -0.063 0.000 0.876 289 E CB 0.175 29.849 29.700 -0.043 0.000 0.843 289 E HN 0.470 nan 8.360 nan 0.000 0.530 290 E N -0.630 119.496 120.200 -0.124 0.000 2.414 290 E HA 0.115 4.464 4.350 -0.003 0.000 0.208 290 E C 1.345 177.798 176.600 -0.245 0.000 0.820 290 E CA -0.071 56.219 56.400 -0.184 0.000 1.143 290 E CB 0.346 29.928 29.700 -0.197 0.000 1.150 290 E HN -0.076 nan 8.360 nan 0.000 0.540 291 K N 0.912 121.186 120.400 -0.209 0.000 2.432 291 K HA 0.026 4.344 4.320 -0.003 0.000 0.196 291 K C 1.189 177.703 176.600 -0.144 0.000 1.038 291 K CA 0.439 56.601 56.287 -0.208 0.000 0.986 291 K CB 0.232 32.627 32.500 -0.176 0.000 0.782 291 K HN -0.006 nan 8.250 nan 0.000 0.485 292 N N 0.498 119.125 118.700 -0.122 0.000 2.336 292 N HA 0.026 4.765 4.740 -0.003 0.000 0.177 292 N C 1.732 177.192 175.510 -0.083 0.000 1.018 292 N CA 0.693 53.695 53.050 -0.080 0.000 0.878 292 N CB 0.177 38.628 38.487 -0.060 0.000 0.997 292 N HN 0.140 nan 8.380 nan 0.000 0.433 293 I N 0.871 121.358 120.570 -0.139 0.000 2.270 293 I HA -0.010 4.158 4.170 -0.003 0.000 0.239 293 I C 0.462 176.340 176.117 -0.397 0.000 1.080 293 I CA 0.595 61.782 61.300 -0.190 0.000 1.383 293 I CB -0.039 37.838 38.000 -0.205 0.000 1.097 293 I HN -0.114 nan 8.210 nan 0.000 0.420 294 I N 2.564 122.821 120.570 -0.523 0.000 2.357 294 I HA -0.034 4.135 4.170 -0.003 0.000 0.300 294 I C 1.444 177.544 176.117 -0.028 0.000 1.159 294 I CA 0.007 60.982 61.300 -0.541 0.000 1.339 294 I CB 0.127 37.824 38.000 -0.505 0.000 1.458 294 I HN 0.308 nan 8.210 nan 0.000 0.577 295 T N 1.474 116.074 114.554 0.077 0.000 3.009 295 T HA 0.037 4.386 4.350 -0.003 0.000 0.258 295 T C 0.537 175.237 174.700 -0.000 0.000 1.063 295 T CA 0.228 62.405 62.100 0.128 0.000 1.139 295 T CB -0.302 68.626 68.868 0.100 0.000 0.890 295 T HN 0.688 nan 8.240 nan 0.000 0.471 296 N N -0.554 118.075 118.700 -0.119 0.000 2.416 296 N HA 0.471 5.209 4.740 -0.003 0.000 0.276 296 N C 0.154 175.411 175.510 -0.422 0.000 1.261 296 N CA -0.992 51.705 53.050 -0.589 0.000 0.790 296 N CB 1.384 39.739 38.487 -0.219 0.000 1.554 296 N HN -0.067 nan 8.380 nan 0.000 0.481 297 L N 0.958 121.821 121.223 -0.601 0.000 2.156 297 L HA 0.162 4.500 4.340 -0.003 0.000 0.208 297 L C 1.423 178.452 176.870 0.265 0.000 1.095 297 L CA 1.692 56.627 54.840 0.158 0.000 0.770 297 L CB -0.825 41.404 42.059 0.283 0.000 0.914 297 L HN 0.766 nan 8.230 nan 0.000 0.439 298 S N -0.482 115.281 115.700 0.105 0.000 2.442 298 S HA -0.154 4.314 4.470 -0.003 0.000 0.236 298 S C 1.694 176.336 174.600 0.070 0.000 1.007 298 S CA 1.224 59.492 58.200 0.113 0.000 0.965 298 S CB -0.340 62.892 63.200 0.054 0.000 0.773 298 S HN 0.489 nan 8.310 nan 0.000 0.504 299 K N 0.283 120.703 120.400 0.034 0.000 2.374 299 K HA 0.188 4.507 4.320 -0.003 0.000 0.196 299 K C -0.490 176.010 176.600 -0.165 0.000 1.023 299 K CA -0.135 56.053 56.287 -0.165 0.000 1.103 299 K CB 0.154 32.392 32.500 -0.436 0.000 0.848 299 K HN 0.317 nan 8.250 nan 0.000 0.528 300 C N 1.509 120.875 119.300 0.110 0.000 2.330 300 C HA 0.268 4.726 4.460 -0.003 0.000 0.344 300 C C 0.064 174.929 174.990 -0.209 0.000 1.273 300 C CA -1.337 57.704 59.018 0.039 0.000 1.879 300 C CB 0.305 28.253 27.740 0.346 0.000 2.376 300 C HN 0.303 nan 8.230 nan 0.000 0.534 301 D N 0.791 120.954 120.400 -0.395 0.000 2.427 301 D HA 0.432 5.071 4.640 -0.003 0.000 0.226 301 D C -0.052 176.179 176.300 -0.114 0.000 1.076 301 D CA -0.482 53.412 54.000 -0.176 0.000 0.849 301 D CB 0.300 41.062 40.800 -0.064 0.000 1.052 301 D HN 0.459 nan 8.370 nan 0.000 0.515 302 F N 1.015 121.196 119.950 0.385 0.000 2.749 302 F HA 0.038 4.563 4.527 -0.003 0.000 0.300 302 F C 2.577 178.565 175.800 0.312 0.000 1.103 302 F CA 0.254 58.516 58.000 0.437 0.000 1.342 302 F CB -0.367 38.895 39.000 0.436 0.000 1.098 302 F HN 0.388 nan 8.300 nan 0.000 0.586 303 T N -1.753 113.024 114.554 0.372 0.000 2.714 303 T HA -0.353 3.995 4.350 -0.003 0.000 0.268 303 T C 1.861 176.707 174.700 0.245 0.000 1.036 303 T CA 1.869 64.125 62.100 0.260 0.000 1.148 303 T CB -0.422 68.549 68.868 0.171 0.000 0.856 303 T HN 0.385 nan 8.240 nan 0.000 0.462 304 Q N -0.075 119.886 119.800 0.269 0.000 2.096 304 Q HA 0.097 4.436 4.340 -0.003 0.000 0.197 304 Q C 2.546 178.687 176.000 0.235 0.000 0.964 304 Q CA 1.158 57.097 55.803 0.227 0.000 0.838 304 Q CB -0.180 28.695 28.738 0.228 0.000 0.906 304 Q HN 0.617 nan 8.270 nan 0.000 0.444 305 M N -0.495 119.296 119.600 0.318 0.000 2.065 305 M HA -0.193 4.286 4.480 -0.003 0.000 0.259 305 M C 2.444 179.009 176.300 0.440 0.000 1.069 305 M CA 1.396 56.918 55.300 0.369 0.000 1.110 305 M CB -0.367 32.543 32.600 0.517 0.000 1.328 305 M HN 0.090 nan 8.290 nan 0.000 0.405 306 S N -0.222 115.727 115.700 0.416 0.000 2.400 306 S HA -0.198 4.271 4.470 -0.003 0.000 0.232 306 S C 1.829 176.586 174.600 0.261 0.000 1.025 306 S CA 1.437 59.842 58.200 0.340 0.000 0.993 306 S CB -0.146 63.189 63.200 0.225 0.000 0.808 306 S HN 0.484 nan 8.310 nan 0.000 0.478 307 Q N -1.166 118.764 119.800 0.217 0.000 2.123 307 Q HA -0.092 4.246 4.340 -0.003 0.000 0.199 307 Q C 1.876 177.971 176.000 0.159 0.000 0.966 307 Q CA 1.512 57.409 55.803 0.157 0.000 0.845 307 Q CB -0.277 28.540 28.738 0.132 0.000 0.907 307 Q HN 0.876 nan 8.270 nan 0.000 0.439 308 Y N -0.070 120.222 120.300 -0.013 0.000 2.181 308 Y HA -0.257 4.291 4.550 -0.003 0.000 0.288 308 Y C 1.573 177.400 175.900 -0.122 0.000 1.146 308 Y CA 1.275 59.293 58.100 -0.136 0.000 1.164 308 Y CB -0.104 38.168 38.460 -0.313 0.000 0.982 308 Y HN -0.013 nan 8.280 nan 0.000 0.515 309 F N 0.923 120.837 119.950 -0.060 0.000 2.365 309 F HA -0.071 4.454 4.527 -0.002 0.000 0.300 309 F C 2.041 177.763 175.800 -0.130 0.000 1.090 309 F CA 1.363 59.244 58.000 -0.198 0.000 1.408 309 F CB -0.341 38.623 39.000 -0.059 0.000 1.060 309 F HN -0.007 nan 8.300 nan 0.000 0.534 310 K N -0.453 120.009 120.400 0.103 0.000 2.365 310 K HA 0.131 4.450 4.320 -0.003 0.000 0.197 310 K C 2.106 178.712 176.600 0.009 0.000 1.042 310 K CA 0.702 57.016 56.287 0.044 0.000 0.987 310 K CB -0.097 32.427 32.500 0.040 0.000 0.779 310 K HN 0.184 nan 8.250 nan 0.000 0.484 311 A N 0.802 123.618 122.820 -0.008 0.000 1.984 311 A HA -0.067 4.252 4.320 -0.003 0.000 0.214 311 A C 1.941 179.493 177.584 -0.053 0.000 1.173 311 A CA 0.633 52.662 52.037 -0.012 0.000 0.673 311 A CB -0.002 19.015 19.000 0.029 0.000 0.830 311 A HN 0.075 nan 8.150 nan 0.000 0.453 312 Q N 0.001 119.717 119.800 -0.141 0.000 2.124 312 Q HA -0.114 4.225 4.340 -0.003 0.000 0.202 312 Q C 2.072 178.038 176.000 -0.057 0.000 0.977 312 Q CA 2.086 57.800 55.803 -0.149 0.000 0.850 312 Q CB -0.977 27.613 28.738 -0.247 0.000 0.901 312 Q HN 0.657 nan 8.270 nan 0.000 0.429 313 T N 1.321 115.855 114.554 -0.033 0.000 2.867 313 T HA -0.090 4.258 4.350 -0.003 0.000 0.268 313 T C 1.589 176.281 174.700 -0.015 0.000 1.057 313 T CA 0.908 62.998 62.100 -0.017 0.000 1.136 313 T CB 0.078 68.938 68.868 -0.013 0.000 0.874 313 T HN 0.216 nan 8.240 nan 0.000 0.466 314 E N 1.390 121.581 120.200 -0.014 0.000 2.028 314 E HA 0.058 4.407 4.350 -0.003 0.000 0.190 314 E C 2.576 179.173 176.600 -0.005 0.000 0.984 314 E CA 1.017 57.412 56.400 -0.008 0.000 0.800 314 E CB -0.395 29.303 29.700 -0.003 0.000 0.758 314 E HN 0.476 nan 8.360 nan 0.000 0.448 315 A N 1.102 123.919 122.820 -0.006 0.000 2.172 315 A HA -0.135 4.184 4.320 -0.003 0.000 0.216 315 A C 2.080 179.665 177.584 0.000 0.000 1.154 315 A CA 0.971 53.008 52.037 0.000 0.000 0.701 315 A CB -0.307 18.695 19.000 0.004 0.000 0.789 315 A HN 0.032 nan 8.150 nan 0.000 0.465 316 R N 0.274 120.771 120.500 -0.004 0.000 2.066 316 R HA -0.041 4.298 4.340 -0.003 0.000 0.224 316 R C 1.684 177.984 176.300 0.001 0.000 1.122 316 R CA 1.349 57.449 56.100 -0.001 0.000 0.974 316 R CB -0.149 30.149 30.300 -0.003 0.000 0.871 316 R HN 0.603 nan 8.270 nan 0.000 0.435 317 K N 0.198 120.597 120.400 -0.001 0.000 2.632 317 K HA -0.012 4.307 4.320 -0.003 0.000 0.196 317 K C 0.041 176.642 176.600 0.002 0.000 1.023 317 K CA 0.649 56.936 56.287 -0.001 0.000 1.098 317 K CB 0.485 32.983 32.500 -0.004 0.000 0.862 317 K HN 0.009 nan 8.250 nan 0.000 0.504 318 Q N 0.929 120.731 119.800 0.004 0.000 2.333 318 Q HA 0.317 4.655 4.340 -0.003 0.000 0.365 318 Q C -0.644 175.360 176.000 0.008 0.000 0.882 318 Q CA 0.071 55.877 55.803 0.005 0.000 1.124 318 Q CB 0.650 29.392 28.738 0.006 0.000 1.345 318 Q HN 0.379 nan 8.270 nan 0.000 0.409 319 M N 0.489 120.094 119.600 0.008 0.000 2.527 319 M HA 0.375 4.854 4.480 -0.003 0.000 0.283 319 M C 0.568 176.874 176.300 0.011 0.000 1.188 319 M CA -0.464 54.842 55.300 0.011 0.000 0.941 319 M CB 1.366 33.974 32.600 0.012 0.000 1.498 319 M HN 0.103 nan 8.290 nan 0.000 0.510 320 S N -0.190 115.518 115.700 0.012 0.000 2.578 320 S HA 0.292 4.760 4.470 -0.003 0.000 0.283 320 S C 0.079 174.687 174.600 0.014 0.000 1.195 320 S CA -0.910 57.297 58.200 0.012 0.000 1.050 320 S CB 1.338 64.545 63.200 0.013 0.000 1.012 320 S HN 0.729 nan 8.310 nan 0.000 0.511 321 K N 0.289 120.696 120.400 0.013 0.000 2.743 321 K HA 0.046 4.364 4.320 -0.003 0.000 0.219 321 K C -0.057 176.552 176.600 0.016 0.000 1.003 321 K CA 0.386 56.681 56.287 0.014 0.000 1.156 321 K CB -0.074 32.434 32.500 0.013 0.000 0.932 321 K HN 0.640 nan 8.250 nan 0.000 0.490 322 E N -0.373 119.836 120.200 0.016 0.000 2.357 322 E HA 0.019 4.367 4.350 -0.003 0.000 0.202 322 E C 1.258 177.869 176.600 0.019 0.000 0.855 322 E CA 0.394 56.804 56.400 0.017 0.000 1.048 322 E CB 0.289 29.998 29.700 0.015 0.000 1.037 322 E HN 0.192 nan 8.360 nan 0.000 0.499 323 E N 0.885 121.096 120.200 0.018 0.000 2.051 323 E HA -0.057 4.291 4.350 -0.003 0.000 0.189 323 E C 1.787 178.400 176.600 0.022 0.000 0.979 323 E CA 0.617 57.029 56.400 0.020 0.000 0.803 323 E CB 0.046 29.757 29.700 0.019 0.000 0.761 323 E HN -0.019 nan 8.360 nan 0.000 0.451 324 K N 0.873 121.285 120.400 0.020 0.000 2.209 324 K HA -0.121 4.198 4.320 -0.003 0.000 0.204 324 K C 2.057 178.671 176.600 0.023 0.000 1.048 324 K CA 0.466 56.765 56.287 0.020 0.000 0.940 324 K CB -0.129 32.381 32.500 0.017 0.000 0.729 324 K HN 0.064 nan 8.250 nan 0.000 0.451 325 L N 1.090 122.327 121.223 0.023 0.000 2.307 325 L HA -0.005 4.333 4.340 -0.003 0.000 0.211 325 L C 2.153 179.040 176.870 0.029 0.000 1.099 325 L CA 1.495 56.350 54.840 0.025 0.000 0.816 325 L CB -0.259 41.813 42.059 0.022 0.000 0.952 325 L HN -0.036 nan 8.230 nan 0.000 0.455 326 K N -0.278 120.138 120.400 0.028 0.000 2.062 326 K HA -0.080 4.238 4.320 -0.003 0.000 0.205 326 K C 2.059 178.681 176.600 0.037 0.000 1.051 326 K CA 1.509 57.815 56.287 0.031 0.000 0.941 326 K CB -0.104 32.413 32.500 0.029 0.000 0.719 326 K HN 0.343 nan 8.250 nan 0.000 0.440 327 I N 1.254 121.845 120.570 0.035 0.000 2.226 327 I HA -0.243 3.925 4.170 -0.003 0.000 0.245 327 I C 2.384 178.527 176.117 0.044 0.000 1.100 327 I CA 1.204 62.527 61.300 0.038 0.000 1.374 327 I CB -0.180 37.839 38.000 0.033 0.000 1.057 327 I HN 0.110 nan 8.210 nan 0.000 0.413 328 K N 0.632 121.056 120.400 0.040 0.000 2.574 328 K HA -0.120 4.198 4.320 -0.003 0.000 0.193 328 K C 1.590 178.221 176.600 0.052 0.000 1.035 328 K CA 0.895 57.209 56.287 0.045 0.000 0.982 328 K CB 0.162 32.684 32.500 0.037 0.000 0.795 328 K HN 0.407 nan 8.250 nan 0.000 0.491 329 E N -0.570 119.661 120.200 0.051 0.000 2.290 329 E HA -0.034 4.315 4.350 -0.003 0.000 0.199 329 E C 1.264 177.903 176.600 0.065 0.000 0.912 329 E CA 0.042 56.475 56.400 0.055 0.000 0.924 329 E CB 0.482 30.209 29.700 0.045 0.000 0.901 329 E HN 0.192 nan 8.360 nan 0.000 0.487 330 E N 0.895 121.134 120.200 0.064 0.000 2.268 330 E HA -0.110 4.238 4.350 -0.003 0.000 0.195 330 E C 1.272 177.929 176.600 0.095 0.000 0.995 330 E CA 0.601 57.046 56.400 0.075 0.000 0.836 330 E CB -0.203 29.537 29.700 0.065 0.000 0.763 330 E HN 0.277 nan 8.360 nan 0.000 0.491 331 N N 0.448 119.202 118.700 0.091 0.000 2.446 331 N HA -0.065 4.673 4.740 -0.003 0.000 0.179 331 N C 1.343 176.935 175.510 0.137 0.000 1.054 331 N CA 0.226 53.342 53.050 0.109 0.000 0.905 331 N CB 0.272 38.809 38.487 0.084 0.000 0.973 331 N HN 0.211 nan 8.380 nan 0.000 0.448 332 E N 0.614 120.884 120.200 0.116 0.000 2.250 332 E HA -0.092 4.256 4.350 -0.003 0.000 0.192 332 E C 1.540 178.215 176.600 0.126 0.000 0.986 332 E CA 0.494 56.968 56.400 0.122 0.000 0.849 332 E CB 0.256 30.012 29.700 0.094 0.000 0.797 332 E HN 0.367 nan 8.360 nan 0.000 0.482 333 K N 0.361 120.832 120.400 0.117 0.000 2.432 333 K HA -0.034 4.285 4.320 -0.003 0.000 0.196 333 K C 1.707 178.404 176.600 0.161 0.000 1.038 333 K CA 0.506 56.861 56.287 0.112 0.000 0.986 333 K CB 0.221 32.778 32.500 0.094 0.000 0.782 333 K HN -0.018 nan 8.250 nan 0.000 0.485 334 L N 0.997 122.348 121.223 0.213 0.000 2.168 334 L HA 0.088 4.426 4.340 -0.003 0.000 0.203 334 L C 1.926 178.968 176.870 0.287 0.000 1.078 334 L CA 0.829 55.867 54.840 0.330 0.000 0.780 334 L CB -0.273 41.972 42.059 0.310 0.000 0.939 334 L HN 0.310 nan 8.230 nan 0.000 0.451 335 L N -0.678 120.683 121.223 0.231 0.000 2.201 335 L HA -0.152 4.187 4.340 -0.003 0.000 0.212 335 L C 2.067 179.018 176.870 0.135 0.000 1.105 335 L CA 1.450 56.364 54.840 0.122 0.000 0.775 335 L CB -0.536 41.669 42.059 0.244 0.000 0.913 335 L HN 0.283 nan 8.230 nan 0.000 0.440 336 K N 0.299 120.795 120.400 0.160 0.000 2.044 336 K HA -0.092 4.227 4.320 -0.003 0.000 0.204 336 K C 1.924 178.565 176.600 0.067 0.000 1.045 336 K CA 1.024 57.392 56.287 0.135 0.000 0.951 336 K CB -0.368 32.150 32.500 0.030 0.000 0.738 336 K HN 0.192 nan 8.250 nan 0.000 0.443 337 E N -0.282 119.910 120.200 -0.013 0.000 2.152 337 E HA -0.088 4.261 4.350 -0.003 0.000 0.192 337 E C 1.365 177.744 176.600 -0.369 0.000 0.983 337 E CA 1.120 57.403 56.400 -0.195 0.000 0.818 337 E CB 0.010 29.541 29.700 -0.282 0.000 0.758 337 E HN 0.317 nan 8.360 nan 0.000 0.467 338 Y N -2.369 117.856 120.300 -0.124 0.000 2.498 338 Y HA 0.306 4.854 4.550 -0.003 0.000 0.259 338 Y C 2.024 177.537 175.900 -0.645 0.000 1.086 338 Y CA 0.426 58.370 58.100 -0.261 0.000 1.287 338 Y CB 0.580 38.951 38.460 -0.149 0.000 1.146 338 Y HN 0.038 nan 8.280 nan 0.000 0.523 339 G N -1.028 107.300 108.800 -0.788 0.000 2.985 339 G HA2 0.097 4.055 3.960 -0.003 0.000 0.209 339 G HA3 0.097 4.055 3.960 -0.003 0.000 0.209 339 G C -0.353 174.146 174.900 -0.667 0.000 1.165 339 G CA 0.205 44.699 45.100 -1.010 0.000 0.776 339 G HN 0.084 nan 8.290 nan 0.000 0.541 340 F N 0.335 120.166 119.950 -0.198 0.000 2.518 340 F HA 0.474 5.000 4.527 -0.002 0.000 0.323 340 F C 0.424 176.184 175.800 -0.066 0.000 1.129 340 F CA -1.498 56.448 58.000 -0.091 0.000 0.920 340 F CB 1.429 40.390 39.000 -0.064 0.000 1.160 340 F HN 0.078 nan 8.300 nan 0.000 0.440 341 C N 3.989 123.348 119.300 0.098 0.000 2.595 341 C HA 0.823 5.281 4.460 -0.003 0.000 0.338 341 C C -0.766 174.269 174.990 0.073 0.000 1.219 341 C CA -0.834 58.219 59.018 0.058 0.000 1.811 341 C CB 1.247 28.970 27.740 -0.027 0.000 2.313 341 C HN 0.622 nan 8.230 nan 0.000 0.499 342 I N 3.196 123.790 120.570 0.040 0.000 2.330 342 I HA 0.420 4.588 4.170 -0.003 0.000 0.289 342 I C -0.054 176.079 176.117 0.026 0.000 1.001 342 I CA -0.308 61.039 61.300 0.078 0.000 1.193 342 I CB 0.859 38.959 38.000 0.167 0.000 1.345 342 I HN 0.874 nan 8.210 nan 0.000 0.461 343 M N 5.531 125.166 119.600 0.059 0.000 2.253 343 M HA 0.350 4.828 4.480 -0.003 0.000 0.314 343 M C -1.011 175.386 176.300 0.160 0.000 1.019 343 M CA -0.280 55.044 55.300 0.041 0.000 0.932 343 M CB 0.911 33.506 32.600 -0.008 0.000 1.606 343 M HN 0.425 nan 8.290 nan 0.000 0.430 344 D N 4.598 125.153 120.400 0.258 0.000 4.055 344 D HA -0.231 4.408 4.640 -0.003 0.000 0.198 344 D C 0.154 176.491 176.300 0.061 0.000 1.089 344 D CA 1.823 55.972 54.000 0.248 0.000 1.033 344 D CB -0.721 40.283 40.800 0.340 0.000 0.876 344 D HN 1.036 nan 8.370 nan 0.000 0.468 345 N N -0.295 118.359 118.700 -0.076 0.000 2.809 345 N HA -0.272 4.467 4.740 -0.003 0.000 0.244 345 N C -0.111 174.979 175.510 -0.700 0.000 1.018 345 N CA 1.720 54.554 53.050 -0.361 0.000 0.917 345 N CB -0.524 37.726 38.487 -0.395 0.000 1.130 345 N HN 0.646 nan 8.380 nan 0.000 0.591 346 H N -0.620 118.324 119.070 -0.210 0.000 2.980 346 H HA 0.341 4.895 4.556 -0.003 0.000 0.367 346 H C -0.607 174.693 175.328 -0.047 0.000 1.206 346 H CA -0.770 55.139 56.048 -0.231 0.000 1.126 346 H CB 1.536 30.982 29.762 -0.527 0.000 1.838 346 H HN -0.033 nan 8.280 nan 0.000 0.552 347 K N 2.460 122.953 120.400 0.155 0.000 2.292 347 K HA 0.220 4.538 4.320 -0.003 0.000 0.270 347 K C -0.824 175.938 176.600 0.270 0.000 1.062 347 K CA -0.164 56.229 56.287 0.176 0.000 0.916 347 K CB 0.464 33.031 32.500 0.110 0.000 1.166 347 K HN 0.599 nan 8.250 nan 0.000 0.458 348 E N 3.243 123.591 120.200 0.247 0.000 2.256 348 E HA 0.240 4.588 4.350 -0.003 0.000 0.267 348 E C -0.791 175.876 176.600 0.112 0.000 0.892 348 E CA -1.039 55.494 56.400 0.221 0.000 0.775 348 E CB 2.490 32.293 29.700 0.173 0.000 1.207 348 E HN 0.427 nan 8.360 nan 0.000 0.420 349 R N 2.014 122.507 120.500 -0.012 0.000 2.594 349 R HA 0.255 4.594 4.340 -0.003 0.000 0.272 349 R C -0.333 175.850 176.300 -0.195 0.000 1.074 349 R CA -0.106 55.797 56.100 -0.328 0.000 1.105 349 R CB 0.466 30.544 30.300 -0.369 0.000 1.008 349 R HN 0.457 nan 8.270 nan 0.000 0.472 350 I N 3.195 123.623 120.570 -0.237 0.000 2.428 350 I HA 0.152 4.321 4.170 -0.003 0.000 0.296 350 I C 1.090 177.212 176.117 0.008 0.000 0.985 350 I CA -0.297 60.955 61.300 -0.080 0.000 1.260 350 I CB 1.893 39.867 38.000 -0.045 0.000 1.389 350 I HN 0.810 nan 8.210 nan 0.000 0.484 351 A N 5.141 127.976 122.820 0.025 0.000 1.832 351 A HA -0.010 4.308 4.320 -0.003 0.000 0.214 351 A C 1.084 178.699 177.584 0.051 0.000 1.204 351 A CA 1.204 53.257 52.037 0.027 0.000 0.606 351 A CB -0.177 18.821 19.000 -0.003 0.000 0.849 351 A HN 0.835 nan 8.150 nan 0.000 0.445 352 N N -0.152 118.574 118.700 0.044 0.000 2.723 352 N HA 0.247 4.985 4.740 -0.003 0.000 0.290 352 N C 0.159 175.638 175.510 -0.051 0.000 1.882 352 N CA -0.066 52.952 53.050 -0.054 0.000 0.851 352 N CB 0.606 39.067 38.487 -0.044 0.000 1.234 352 N HN 0.477 nan 8.380 nan 0.000 0.491 353 F N 0.138 120.072 119.950 -0.028 0.000 2.449 353 F HA 0.076 4.601 4.527 -0.002 0.000 0.299 353 F C 0.495 176.251 175.800 -0.073 0.000 1.092 353 F CA 0.291 58.275 58.000 -0.028 0.000 1.446 353 F CB -0.139 38.862 39.000 0.000 0.000 1.084 353 F HN -0.220 nan 8.300 nan 0.000 0.567 354 K N 2.459 122.533 120.400 -0.544 0.000 2.262 354 K HA 0.345 4.663 4.320 -0.003 0.000 0.282 354 K C -0.078 176.368 176.600 -0.257 0.000 1.066 354 K CA -0.463 55.568 56.287 -0.428 0.000 0.901 354 K CB 1.504 33.692 32.500 -0.521 0.000 1.089 354 K HN 0.208 nan 8.250 nan 0.000 0.476 355 I N 2.714 123.109 120.570 -0.290 0.000 2.556 355 I HA -0.052 4.116 4.170 -0.003 0.000 0.284 355 I C 0.869 176.862 176.117 -0.206 0.000 1.114 355 I CA -0.112 60.998 61.300 -0.317 0.000 1.418 355 I CB 0.402 38.024 38.000 -0.630 0.000 1.394 355 I HN 0.456 nan 8.210 nan 0.000 0.552 356 E N 9.115 129.255 120.200 -0.100 0.000 2.480 356 E HA 0.078 4.427 4.350 -0.003 0.000 0.258 356 E C -2.034 174.508 176.600 -0.097 0.000 0.984 356 E CA -1.088 55.270 56.400 -0.070 0.000 0.930 356 E CB 0.291 29.997 29.700 0.011 0.000 0.936 356 E HN 0.238 nan 8.360 nan 0.000 0.466 357 P HA 0.127 nan 4.420 nan 0.000 0.271 357 P C -2.499 174.710 177.300 -0.150 0.000 1.233 357 P CA -1.111 61.925 63.100 -0.106 0.000 0.789 357 P CB -0.081 31.556 31.700 -0.106 0.000 0.951 358 P HA 0.366 nan 4.420 nan 0.000 0.282 358 P C -0.120 176.796 177.300 -0.641 0.000 1.249 358 P CA 0.130 63.112 63.100 -0.197 0.000 0.806 358 P CB 1.382 33.081 31.700 -0.001 0.000 0.984 359 G N 1.406 109.851 108.800 -0.591 0.000 2.694 359 G HA2 0.484 4.442 3.960 -0.003 0.000 0.246 359 G HA3 0.484 4.442 3.960 -0.003 0.000 0.246 359 G C -1.758 172.982 174.900 -0.266 0.000 1.205 359 G CA -0.680 43.864 45.100 -0.926 0.000 0.891 359 G HN 0.439 nan 8.290 nan 0.000 0.515 360 L N 0.616 121.756 121.223 -0.139 0.000 2.346 360 L HA 0.521 4.859 4.340 -0.003 0.000 0.276 360 L C -0.809 176.085 176.870 0.040 0.000 1.006 360 L CA -0.710 54.156 54.840 0.042 0.000 0.817 360 L CB 2.243 44.380 42.059 0.130 0.000 1.272 360 L HN 0.499 nan 8.230 nan 0.000 0.421 361 F N 3.205 123.102 119.950 -0.088 0.000 2.495 361 F HA 0.179 4.705 4.527 -0.002 0.000 0.365 361 F C 1.155 176.895 175.800 -0.100 0.000 1.090 361 F CA 0.437 58.366 58.000 -0.119 0.000 1.235 361 F CB 0.584 39.497 39.000 -0.145 0.000 1.119 361 F HN 0.485 nan 8.300 nan 0.000 0.562 362 R N 3.461 123.466 120.500 -0.825 0.000 2.306 362 R HA 0.289 4.628 4.340 -0.003 0.000 0.183 362 R C 0.813 176.597 176.300 -0.861 0.000 0.937 362 R CA 0.961 56.672 56.100 -0.648 0.000 1.118 362 R CB -0.150 29.763 30.300 -0.645 0.000 1.224 362 R HN 0.952 nan 8.270 nan 0.000 0.597 363 G N 2.128 110.152 108.800 -1.294 0.000 2.749 363 G HA2 -0.312 3.647 3.960 -0.003 0.000 0.242 363 G HA3 -0.312 3.647 3.960 -0.003 0.000 0.242 363 G C -0.978 173.703 174.900 -0.365 0.000 1.364 363 G CA 0.072 44.652 45.100 -0.866 0.000 0.888 363 G HN 0.444 nan 8.290 nan 0.000 0.566 364 R N 0.017 120.432 120.500 -0.142 0.000 2.732 364 R HA 0.703 5.041 4.340 -0.003 0.000 0.278 364 R C 0.742 177.062 176.300 0.032 0.000 0.976 364 R CA -0.168 55.896 56.100 -0.061 0.000 0.963 364 R CB 1.238 31.518 30.300 -0.032 0.000 1.150 364 R HN 2.534 nan 8.270 nan 0.000 0.478 365 G N 1.622 110.435 108.800 0.022 0.000 2.752 365 G HA2 -0.339 3.619 3.960 -0.003 0.000 0.234 365 G HA3 -0.339 3.619 3.960 -0.003 0.000 0.234 365 G C -0.654 174.293 174.900 0.078 0.000 1.367 365 G CA -0.173 44.960 45.100 0.056 0.000 0.879 365 G HN 0.847 nan 8.290 nan 0.000 0.563 366 N N 0.467 119.219 118.700 0.087 0.000 2.555 366 N HA 0.201 4.940 4.740 -0.003 0.000 0.244 366 N C -0.206 175.381 175.510 0.129 0.000 1.114 366 N CA -0.071 53.039 53.050 0.101 0.000 0.963 366 N CB 0.010 38.546 38.487 0.082 0.000 1.276 366 N HN 0.699 nan 8.380 nan 0.000 0.510 367 H N 3.715 122.835 119.070 0.083 0.000 2.517 367 H HA 0.291 4.847 4.556 0.000 0.000 0.317 367 H C -1.678 173.723 175.328 0.121 0.000 1.080 367 H CA -1.749 54.371 56.048 0.119 0.000 1.301 367 H CB 1.880 31.763 29.762 0.203 0.000 1.425 367 H HN 0.417 nan 8.280 nan 0.000 0.471 368 P HA -0.142 nan 4.420 nan 0.000 0.218 368 P C 0.293 177.694 177.300 0.170 0.000 1.148 368 P CA 1.548 64.692 63.100 0.073 0.000 0.822 368 P CB 0.266 31.935 31.700 -0.052 0.000 0.784 369 K N -0.821 119.797 120.400 0.362 0.000 2.417 369 K HA 0.154 4.472 4.320 -0.003 0.000 0.196 369 K C 0.724 177.457 176.600 0.222 0.000 1.023 369 K CA -0.189 56.222 56.287 0.206 0.000 1.122 369 K CB -0.356 32.163 32.500 0.031 0.000 0.850 369 K HN 0.288 nan 8.250 nan 0.000 0.521 370 M N -0.956 118.840 119.600 0.328 0.000 2.284 370 M HA 0.142 4.621 4.480 -0.003 0.000 0.351 370 M C 0.726 176.991 176.300 -0.059 0.000 1.443 370 M CA 1.204 56.664 55.300 0.266 0.000 1.031 370 M CB 0.327 33.108 32.600 0.301 0.000 1.893 370 M HN 0.252 nan 8.290 nan 0.000 0.456 371 G N 2.792 111.384 108.800 -0.347 0.000 2.195 371 G HA2 -0.177 3.782 3.960 -0.003 0.000 0.224 371 G HA3 -0.177 3.782 3.960 -0.003 0.000 0.224 371 G C 0.058 174.835 174.900 -0.204 0.000 0.990 371 G CA -0.068 44.500 45.100 -0.887 0.000 0.639 371 G HN 0.711 nan 8.290 nan 0.000 0.514 372 M N 0.468 120.044 119.600 -0.040 0.000 2.226 372 M HA 0.498 4.977 4.480 -0.003 0.000 0.324 372 M C 0.548 176.883 176.300 0.058 0.000 1.112 372 M CA -0.545 54.759 55.300 0.007 0.000 1.176 372 M CB 0.792 33.370 32.600 -0.036 0.000 1.430 372 M HN 0.181 nan 8.290 nan 0.000 0.462 373 L N 2.927 124.182 121.223 0.055 0.000 2.331 373 L HA 0.209 4.547 4.340 -0.003 0.000 0.278 373 L C -0.526 176.375 176.870 0.051 0.000 1.106 373 L CA 0.375 55.267 54.840 0.088 0.000 0.824 373 L CB 0.274 42.382 42.059 0.081 0.000 1.142 373 L HN 0.446 nan 8.230 nan 0.000 0.443 374 K N 5.957 126.388 120.400 0.051 0.000 2.264 374 K HA 0.278 4.596 4.320 -0.003 0.000 0.277 374 K C -0.163 176.454 176.600 0.028 0.000 1.067 374 K CA -0.750 55.554 56.287 0.028 0.000 0.900 374 K CB 0.953 33.463 32.500 0.017 0.000 1.124 374 K HN 0.558 nan 8.250 nan 0.000 0.469 375 R N 3.037 123.555 120.500 0.030 0.000 2.774 375 R HA 0.103 4.441 4.340 -0.003 0.000 0.269 375 R C -0.424 175.889 176.300 0.022 0.000 1.068 375 R CA -0.039 56.082 56.100 0.035 0.000 1.180 375 R CB 0.468 30.783 30.300 0.025 0.000 1.077 375 R HN 0.572 nan 8.270 nan 0.000 0.513 376 R N 2.423 122.940 120.500 0.028 0.000 2.267 376 R HA 0.158 4.496 4.340 -0.003 0.000 0.319 376 R C -0.119 176.174 176.300 -0.011 0.000 1.067 376 R CA -0.550 55.558 56.100 0.014 0.000 0.936 376 R CB 0.378 30.702 30.300 0.039 0.000 1.006 376 R HN 0.474 nan 8.270 nan 0.000 0.452 377 I N 6.375 126.909 120.570 -0.060 0.000 2.494 377 I HA 0.005 4.173 4.170 -0.003 0.000 0.289 377 I C 0.425 176.557 176.117 0.024 0.000 1.106 377 I CA 0.475 61.709 61.300 -0.109 0.000 1.369 377 I CB 0.108 37.858 38.000 -0.417 0.000 1.410 377 I HN 0.630 nan 8.210 nan 0.000 0.523 378 M N 9.326 128.933 119.600 0.013 0.000 2.368 378 M HA 0.328 4.806 4.480 -0.003 0.000 0.311 378 M C -1.253 175.066 176.300 0.031 0.000 1.168 378 M CA -2.477 52.790 55.300 -0.054 0.000 1.044 378 M CB 0.358 32.939 32.600 -0.031 0.000 1.506 378 M HN 0.081 nan 8.290 nan 0.000 0.475 379 P HA -0.136 nan 4.420 nan 0.000 0.219 379 P C 0.315 177.752 177.300 0.228 0.000 1.146 379 P CA 1.270 64.411 63.100 0.068 0.000 0.808 379 P CB 0.236 31.709 31.700 -0.379 0.000 0.779 380 E N -0.958 119.320 120.200 0.130 0.000 2.505 380 E HA -0.073 4.275 4.350 -0.003 0.000 0.197 380 E C 0.838 177.530 176.600 0.152 0.000 1.111 380 E CA 0.644 57.134 56.400 0.151 0.000 0.887 380 E CB -0.683 29.082 29.700 0.109 0.000 0.913 380 E HN 0.336 nan 8.360 nan 0.000 0.517 381 D N -0.817 119.687 120.400 0.174 0.000 2.473 381 D HA 0.043 4.682 4.640 -0.003 0.000 0.230 381 D C 0.275 176.705 176.300 0.218 0.000 1.097 381 D CA -0.102 53.994 54.000 0.162 0.000 0.861 381 D CB 0.799 41.670 40.800 0.118 0.000 1.114 381 D HN 0.093 nan 8.370 nan 0.000 0.500 382 I N 2.420 123.154 120.570 0.274 0.000 2.556 382 I HA 0.125 4.294 4.170 -0.003 0.000 0.284 382 I C 0.575 176.835 176.117 0.239 0.000 1.114 382 I CA -0.067 61.407 61.300 0.291 0.000 1.418 382 I CB 0.487 38.715 38.000 0.380 0.000 1.394 382 I HN -0.170 nan 8.210 nan 0.000 0.552 383 I N 6.893 127.570 120.570 0.179 0.000 2.371 383 I HA 0.276 4.444 4.170 -0.003 0.000 0.282 383 I C 0.369 176.590 176.117 0.175 0.000 1.031 383 I CA -0.548 60.856 61.300 0.173 0.000 1.180 383 I CB 0.941 39.062 38.000 0.201 0.000 1.336 383 I HN 0.267 nan 8.210 nan 0.000 0.467 384 I N 4.593 125.138 120.570 -0.040 0.000 2.882 384 I HA 0.136 4.304 4.170 -0.003 0.000 0.286 384 I C 0.130 176.264 176.117 0.027 0.000 1.139 384 I CA 0.232 61.459 61.300 -0.122 0.000 1.379 384 I CB 0.956 38.645 38.000 -0.518 0.000 1.410 384 I HN 0.616 nan 8.210 nan 0.000 0.594 385 N N 3.404 122.137 118.700 0.055 0.000 2.425 385 N HA 0.593 5.331 4.740 -0.003 0.000 0.289 385 N C -1.270 174.207 175.510 -0.056 0.000 1.074 385 N CA -0.353 52.647 53.050 -0.083 0.000 0.905 385 N CB 1.368 39.669 38.487 -0.309 0.000 1.586 385 N HN 0.889 nan 8.380 nan 0.000 0.490 386 C N 0.821 120.064 119.300 -0.096 0.000 3.231 386 C HA 0.756 5.215 4.460 -0.003 0.000 0.343 386 C C -0.402 174.653 174.990 0.108 0.000 1.349 386 C CA -0.977 57.925 59.018 -0.193 0.000 1.209 386 C CB 0.414 27.995 27.740 -0.264 0.000 1.475 386 C HN 0.767 nan 8.230 nan 0.000 0.460 387 S N 1.248 116.916 115.700 -0.054 0.000 2.576 387 S HA 0.297 4.765 4.470 -0.003 0.000 0.276 387 S C 0.881 175.522 174.600 0.068 0.000 1.339 387 S CA -0.300 58.013 58.200 0.189 0.000 1.039 387 S CB 0.812 64.100 63.200 0.146 0.000 0.902 387 S HN 0.877 nan 8.310 nan 0.000 0.516 388 K N 1.266 121.624 120.400 -0.071 0.000 2.113 388 K HA -0.168 4.150 4.320 -0.003 0.000 0.208 388 K C 0.823 177.390 176.600 -0.055 0.000 1.047 388 K CA 2.041 58.163 56.287 -0.275 0.000 0.928 388 K CB -0.576 31.761 32.500 -0.272 0.000 0.716 388 K HN 0.890 nan 8.250 nan 0.000 0.446 389 D N -0.606 119.832 120.400 0.064 0.000 2.328 389 D HA 0.098 4.736 4.640 -0.003 0.000 0.226 389 D C 0.112 176.544 176.300 0.220 0.000 1.066 389 D CA -0.105 53.982 54.000 0.146 0.000 0.861 389 D CB 0.108 41.026 40.800 0.196 0.000 0.912 389 D HN 0.024 nan 8.370 nan 0.000 0.521 390 A N 0.485 123.343 122.820 0.064 0.000 2.303 390 A HA 0.383 4.701 4.320 -0.003 0.000 0.317 390 A C 0.143 177.710 177.584 -0.029 0.000 1.149 390 A CA -0.888 51.111 52.037 -0.064 0.000 0.822 390 A CB 0.805 19.527 19.000 -0.463 0.000 1.131 390 A HN 0.074 nan 8.150 nan 0.000 0.493 391 K N 2.416 122.810 120.400 -0.011 0.000 2.402 391 K HA 0.280 4.599 4.320 -0.003 0.000 0.285 391 K C -0.547 176.023 176.600 -0.049 0.000 1.054 391 K CA -0.185 56.101 56.287 -0.002 0.000 1.001 391 K CB 0.015 32.523 32.500 0.015 0.000 0.946 391 K HN 0.457 nan 8.250 nan 0.000 0.473 392 V N 7.875 127.787 119.914 -0.003 0.000 2.585 392 V HA 0.064 4.182 4.120 -0.003 0.000 0.296 392 V C -1.577 174.551 176.094 0.056 0.000 1.035 392 V CA -1.208 61.095 62.300 0.005 0.000 1.084 392 V CB 0.439 32.317 31.823 0.092 0.000 0.953 392 V HN 0.854 nan 8.190 nan 0.000 0.483 393 P HA 0.125 nan 4.420 nan 0.000 0.271 393 P C -0.302 177.283 177.300 0.475 0.000 1.216 393 P CA -0.124 63.099 63.100 0.206 0.000 0.771 393 P CB 0.774 32.560 31.700 0.144 0.000 0.864 394 S N 4.213 120.104 115.700 0.318 0.000 2.481 394 S HA 0.268 4.736 4.470 -0.003 0.000 0.276 394 S C -1.691 172.957 174.600 0.080 0.000 1.247 394 S CA -0.904 57.411 58.200 0.193 0.000 1.053 394 S CB -0.218 63.039 63.200 0.096 0.000 0.925 394 S HN 0.413 nan 8.310 nan 0.000 0.491 395 P HA 0.271 nan 4.420 nan 0.000 0.272 395 P C -2.777 174.249 177.300 -0.458 0.000 1.230 395 P CA -1.581 60.915 63.100 -1.008 0.000 0.788 395 P CB -0.547 30.324 31.700 -1.382 0.000 0.949 396 P HA 0.130 nan 4.420 nan 0.000 0.264 396 P C -2.235 174.987 177.300 -0.129 0.000 1.193 396 P CA -0.427 62.502 63.100 -0.285 0.000 0.763 396 P CB -1.117 30.253 31.700 -0.549 0.000 0.810 397 P HA -0.099 nan 4.420 nan 0.000 0.260 397 P C 0.803 178.122 177.300 0.032 0.000 1.147 397 P CA 1.907 65.001 63.100 -0.009 0.000 0.758 397 P CB -0.106 31.589 31.700 -0.007 0.000 0.744 398 G N 1.218 109.990 108.800 -0.047 0.000 2.225 398 G HA2 -0.223 3.736 3.960 -0.003 0.000 0.264 398 G HA3 -0.223 3.736 3.960 -0.003 0.000 0.264 398 G C -0.193 174.537 174.900 -0.283 0.000 1.060 398 G CA -0.111 44.903 45.100 -0.143 0.000 0.833 398 G HN 0.700 nan 8.290 nan 0.000 0.498 399 H N -1.290 117.666 119.070 -0.190 0.000 2.960 399 H HA 0.804 5.358 4.556 -0.003 0.000 0.338 399 H C -0.118 175.065 175.328 -0.242 0.000 1.261 399 H CA -0.638 55.279 56.048 -0.218 0.000 1.136 399 H CB 1.787 31.367 29.762 -0.303 0.000 1.875 399 H HN 0.227 nan 8.280 nan 0.000 0.550 400 K N 0.852 121.236 120.400 -0.027 0.000 2.464 400 K HA 0.279 4.597 4.320 -0.003 0.000 0.253 400 K C -1.439 175.186 176.600 0.042 0.000 0.933 400 K CA -0.673 55.581 56.287 -0.055 0.000 0.801 400 K CB 1.571 34.086 32.500 0.025 0.000 1.271 400 K HN 0.445 nan 8.250 nan 0.000 0.430 401 W N 3.239 124.596 121.300 0.096 0.000 2.129 401 W HA 0.288 4.947 4.660 -0.003 0.000 0.349 401 W C 1.519 178.096 176.519 0.097 0.000 1.279 401 W CA -0.453 56.958 57.345 0.109 0.000 1.306 401 W CB 0.421 29.958 29.460 0.128 0.000 1.140 401 W HN 0.676 nan 8.180 nan 0.000 0.613 402 K N 0.092 120.707 120.400 0.357 0.000 2.026 402 K HA -0.167 4.151 4.320 -0.003 0.000 0.208 402 K C 0.156 176.876 176.600 0.200 0.000 1.048 402 K CA 1.596 58.017 56.287 0.223 0.000 0.929 402 K CB 0.080 32.690 32.500 0.183 0.000 0.713 402 K HN 0.561 nan 8.250 nan 0.000 0.439 403 E N -0.705 119.618 120.200 0.205 0.000 2.352 403 E HA 0.200 4.549 4.350 -0.003 0.000 0.280 403 E C -1.833 174.824 176.600 0.095 0.000 0.930 403 E CA -0.721 55.767 56.400 0.146 0.000 0.765 403 E CB 2.204 31.978 29.700 0.122 0.000 1.219 403 E HN -0.100 nan 8.360 nan 0.000 0.434 404 V N 4.099 124.042 119.914 0.048 0.000 2.294 404 V HA 0.389 4.507 4.120 -0.003 0.000 0.272 404 V C 0.245 176.199 176.094 -0.233 0.000 1.027 404 V CA -0.524 61.733 62.300 -0.072 0.000 0.823 404 V CB 0.736 32.562 31.823 0.005 0.000 1.030 404 V HN 0.585 nan 8.190 nan 0.000 0.457 405 R N 2.325 122.679 120.500 -0.242 0.000 2.546 405 R HA 0.458 4.797 4.340 -0.003 0.000 0.266 405 R C 0.392 176.337 176.300 -0.593 0.000 1.086 405 R CA -0.137 55.791 56.100 -0.286 0.000 1.160 405 R CB 0.549 30.800 30.300 -0.081 0.000 1.138 405 R HN 0.672 nan 8.270 nan 0.000 0.567 406 H N -0.579 118.509 119.070 0.030 0.000 3.182 406 H HA 0.108 4.663 4.556 -0.002 0.000 0.254 406 H C -0.802 174.549 175.328 0.038 0.000 1.197 406 H CA -0.431 55.666 56.048 0.081 0.000 1.061 406 H CB 0.382 30.182 29.762 0.064 0.000 1.722 406 H HN 0.552 nan 8.280 nan 0.000 0.662 407 D N 2.646 123.039 120.400 -0.010 0.000 2.368 407 D HA -0.075 4.564 4.640 -0.003 0.000 0.268 407 D C 1.171 177.310 176.300 -0.268 0.000 1.298 407 D CA 0.157 54.076 54.000 -0.136 0.000 0.938 407 D CB 0.380 41.081 40.800 -0.164 0.000 1.101 407 D HN 0.368 nan 8.370 nan 0.000 0.509 408 N N 3.299 121.672 118.700 -0.546 0.000 2.314 408 N HA -0.063 4.675 4.740 -0.003 0.000 0.200 408 N C 0.176 175.196 175.510 -0.817 0.000 1.135 408 N CA -0.121 52.182 53.050 -1.245 0.000 0.835 408 N CB 0.311 38.001 38.487 -1.327 0.000 0.989 408 N HN 0.200 nan 8.380 nan 0.000 0.478 409 K N 0.678 120.809 120.400 -0.448 0.000 2.358 409 K HA 0.152 4.471 4.320 -0.003 0.000 0.197 409 K C 0.793 177.253 176.600 -0.232 0.000 1.025 409 K CA -0.062 56.049 56.287 -0.293 0.000 1.104 409 K CB 0.725 33.119 32.500 -0.176 0.000 0.855 409 K HN 0.277 nan 8.250 nan 0.000 0.531 410 V N -2.031 117.723 119.914 -0.265 0.000 3.103 410 V HA 0.490 4.608 4.120 -0.003 0.000 0.318 410 V C 1.014 177.081 176.094 -0.045 0.000 1.114 410 V CA -0.550 61.633 62.300 -0.195 0.000 1.020 410 V CB 1.657 33.214 31.823 -0.444 0.000 1.085 410 V HN 0.116 nan 8.190 nan 0.000 0.446 411 T N -2.152 112.394 114.554 -0.013 0.000 3.023 411 T HA 0.198 4.547 4.350 -0.003 0.000 0.253 411 T C 0.492 175.226 174.700 0.057 0.000 1.038 411 T CA -0.040 62.103 62.100 0.072 0.000 0.962 411 T CB -0.075 68.799 68.868 0.010 0.000 1.018 411 T HN 0.942 nan 8.240 nan 0.000 0.521 412 W N 0.967 122.241 121.300 -0.044 0.000 2.237 412 W HA 0.545 5.204 4.660 -0.002 0.000 0.335 412 W C -0.457 176.014 176.519 -0.079 0.000 1.230 412 W CA -1.250 56.048 57.345 -0.078 0.000 1.253 412 W CB 0.498 29.922 29.460 -0.061 0.000 1.129 412 W HN -0.134 nan 8.180 nan 0.000 0.590 413 L N 2.594 123.952 121.223 0.224 0.000 2.408 413 L HA 0.197 4.535 4.340 -0.003 0.000 0.215 413 L C 0.440 177.411 176.870 0.167 0.000 1.081 413 L CA 0.565 55.351 54.840 -0.090 0.000 0.840 413 L CB -0.563 41.182 42.059 -0.524 0.000 1.002 413 L HN 0.324 nan 8.230 nan 0.000 0.468 414 V N -1.437 118.712 119.914 0.392 0.000 2.969 414 V HA 0.630 4.748 4.120 -0.003 0.000 0.304 414 V C -1.027 175.112 176.094 0.074 0.000 1.192 414 V CA -0.587 61.898 62.300 0.307 0.000 0.962 414 V CB 2.328 34.270 31.823 0.199 0.000 1.045 414 V HN 0.173 nan 8.190 nan 0.000 0.428 415 S N 2.273 117.894 115.700 -0.132 0.000 2.564 415 S HA 0.948 5.416 4.470 -0.003 0.000 0.274 415 S C -1.534 172.968 174.600 -0.163 0.000 1.124 415 S CA -0.787 57.054 58.200 -0.598 0.000 0.869 415 S CB 2.315 64.685 63.200 -1.383 0.000 1.105 415 S HN 1.501 nan 8.310 nan 0.000 0.472 416 W N -0.492 120.560 121.300 -0.414 0.000 3.137 416 W HA 0.714 5.373 4.660 -0.003 0.000 0.324 416 W C -1.778 174.576 176.519 -0.275 0.000 1.253 416 W CA -0.927 56.269 57.345 -0.247 0.000 1.183 416 W CB 0.571 29.950 29.460 -0.136 0.000 1.424 416 W HN 0.546 nan 8.180 nan 0.000 0.566 417 T N 2.632 117.203 114.554 0.028 0.000 2.743 417 T HA 0.361 4.710 4.350 -0.003 0.000 0.292 417 T C -0.309 174.440 174.700 0.083 0.000 0.972 417 T CA -0.531 61.528 62.100 -0.069 0.000 0.967 417 T CB 0.769 69.606 68.868 -0.051 0.000 0.926 417 T HN 0.473 nan 8.240 nan 0.000 0.459 418 E N 2.173 122.390 120.200 0.029 0.000 2.349 418 E HA 0.211 4.559 4.350 -0.003 0.000 0.265 418 E C 0.827 177.433 176.600 0.010 0.000 1.064 418 E CA -0.733 55.726 56.400 0.098 0.000 0.886 418 E CB 0.454 30.195 29.700 0.069 0.000 1.036 418 E HN 0.556 nan 8.360 nan 0.000 0.413 419 N N 2.417 121.122 118.700 0.009 0.000 2.446 419 N HA -0.096 4.643 4.740 -0.003 0.000 0.179 419 N C 0.870 176.331 175.510 -0.083 0.000 1.054 419 N CA 0.579 53.611 53.050 -0.029 0.000 0.905 419 N CB -0.052 38.427 38.487 -0.014 0.000 0.973 419 N HN 0.451 nan 8.380 nan 0.000 0.448 420 I N 0.624 121.114 120.570 -0.133 0.000 2.163 420 I HA -0.160 4.008 4.170 -0.003 0.000 0.240 420 I C 1.928 177.900 176.117 -0.242 0.000 1.081 420 I CA 1.439 62.577 61.300 -0.270 0.000 1.353 420 I CB -0.924 36.747 38.000 -0.550 0.000 1.054 420 I HN 0.372 nan 8.210 nan 0.000 0.407 421 Q N -0.408 119.280 119.800 -0.187 0.000 2.378 421 Q HA 0.221 4.560 4.340 -0.003 0.000 0.229 421 Q C 1.451 177.399 176.000 -0.087 0.000 0.882 421 Q CA 0.871 56.600 55.803 -0.123 0.000 0.936 421 Q CB 0.892 29.570 28.738 -0.100 0.000 1.092 421 Q HN 0.603 nan 8.270 nan 0.000 0.535 422 G N 2.556 111.304 108.800 -0.087 0.000 2.136 422 G HA2 -0.272 3.687 3.960 -0.003 0.000 0.242 422 G HA3 -0.272 3.687 3.960 -0.003 0.000 0.242 422 G C 0.273 175.119 174.900 -0.091 0.000 0.989 422 G CA 0.506 45.562 45.100 -0.073 0.000 0.682 422 G HN 0.448 nan 8.290 nan 0.000 0.522 423 S N -0.737 114.896 115.700 -0.112 0.000 2.652 423 S HA 0.770 5.238 4.470 -0.003 0.000 0.270 423 S C 0.353 174.809 174.600 -0.240 0.000 1.243 423 S CA -0.817 57.298 58.200 -0.142 0.000 0.999 423 S CB 1.762 64.891 63.200 -0.118 0.000 0.973 423 S HN 0.581 nan 8.310 nan 0.000 0.544 424 I N 1.837 122.207 120.570 -0.333 0.000 2.331 424 I HA 0.349 4.517 4.170 -0.003 0.000 0.292 424 I C 0.247 175.819 176.117 -0.910 0.000 0.998 424 I CA -0.801 60.126 61.300 -0.621 0.000 1.267 424 I CB 1.074 38.648 38.000 -0.711 0.000 1.386 424 I HN 0.463 nan 8.210 nan 0.000 0.476 425 K N 5.834 125.540 120.400 -1.157 0.000 2.087 425 K HA 0.562 4.881 4.320 -0.003 0.000 0.255 425 K C -1.104 174.494 176.600 -1.669 0.000 0.988 425 K CA -0.540 54.974 56.287 -1.289 0.000 0.915 425 K CB 1.659 33.290 32.500 -1.448 0.000 1.043 425 K HN 0.349 nan 8.250 nan 0.000 0.457 426 Y N -0.312 119.450 120.300 -0.898 0.000 2.581 426 Y HA 0.480 5.028 4.550 -0.003 0.000 0.345 426 Y C 0.036 175.705 175.900 -0.386 0.000 1.036 426 Y CA -0.936 56.760 58.100 -0.673 0.000 1.042 426 Y CB 1.827 40.005 38.460 -0.470 0.000 1.289 426 Y HN 0.264 nan 8.280 nan 0.000 0.471 427 I N 3.173 123.755 120.570 0.020 0.000 2.405 427 I HA 0.347 4.515 4.170 -0.003 0.000 0.280 427 I C -0.763 175.394 176.117 0.066 0.000 1.027 427 I CA -0.067 61.277 61.300 0.074 0.000 1.161 427 I CB 0.611 38.691 38.000 0.133 0.000 1.300 427 I HN 0.513 nan 8.210 nan 0.000 0.463 428 M N 4.988 124.609 119.600 0.034 0.000 2.706 428 M HA 0.518 4.997 4.480 -0.003 0.000 0.304 428 M C -0.194 176.096 176.300 -0.016 0.000 1.217 428 M CA -0.853 54.452 55.300 0.009 0.000 0.922 428 M CB 1.952 34.540 32.600 -0.020 0.000 1.637 428 M HN 0.307 nan 8.290 nan 0.000 0.492 429 L N 0.940 122.142 121.223 -0.035 0.000 2.476 429 L HA 0.099 4.437 4.340 -0.003 0.000 0.264 429 L C 0.262 177.112 176.870 -0.032 0.000 1.224 429 L CA -0.184 54.630 54.840 -0.042 0.000 0.821 429 L CB 0.092 42.121 42.059 -0.050 0.000 1.101 429 L HN 0.679 nan 8.230 nan 0.000 0.488 430 N N 1.114 119.795 118.700 -0.033 0.000 2.492 430 N HA 0.046 4.784 4.740 -0.003 0.000 0.260 430 N C -1.858 173.646 175.510 -0.010 0.000 1.215 430 N CA -0.878 52.157 53.050 -0.025 0.000 0.923 430 N CB 1.061 39.528 38.487 -0.034 0.000 1.092 430 N HN 0.240 nan 8.380 nan 0.000 0.448 431 P HA -0.177 nan 4.420 nan 0.000 0.220 431 P C 0.686 178.019 177.300 0.054 0.000 1.144 431 P CA 1.148 64.249 63.100 0.001 0.000 0.800 431 P CB 0.097 31.769 31.700 -0.046 0.000 0.772 432 S N -1.846 113.892 115.700 0.063 0.000 2.481 432 S HA -0.033 4.435 4.470 -0.003 0.000 0.231 432 S C 1.163 175.889 174.600 0.209 0.000 0.996 432 S CA 0.214 58.507 58.200 0.155 0.000 0.942 432 S CB -1.190 62.089 63.200 0.132 0.000 0.768 432 S HN 0.224 nan 8.310 nan 0.000 0.520 433 S N 1.319 117.073 115.700 0.089 0.000 2.606 433 S HA 0.257 4.726 4.470 -0.003 0.000 0.257 433 S C 1.111 175.548 174.600 -0.272 0.000 1.327 433 S CA -0.626 57.581 58.200 0.013 0.000 0.984 433 S CB 0.732 63.923 63.200 -0.015 0.000 0.941 433 S HN 0.476 nan 8.310 nan 0.000 0.576 434 R N -0.000 120.214 120.500 -0.477 0.000 2.055 434 R HA -0.002 4.337 4.340 -0.003 0.000 0.228 434 R C 2.391 178.226 176.300 -0.775 0.000 1.143 434 R CA 1.487 56.877 56.100 -1.183 0.000 0.945 434 R CB -0.771 29.179 30.300 -0.583 0.000 0.841 434 R HN 0.830 nan 8.270 nan 0.000 0.429 435 I N 1.372 121.736 120.570 -0.343 0.000 2.300 435 I HA -0.313 3.856 4.170 -0.003 0.000 0.252 435 I C 1.843 177.838 176.117 -0.202 0.000 1.119 435 I CA 1.589 62.755 61.300 -0.225 0.000 1.384 435 I CB 0.093 38.023 38.000 -0.117 0.000 1.062 435 I HN 0.200 nan 8.210 nan 0.000 0.426 436 K N -0.115 120.171 120.400 -0.190 0.000 2.128 436 K HA 0.091 4.410 4.320 -0.003 0.000 0.202 436 K C 1.987 178.538 176.600 -0.082 0.000 1.050 436 K CA 1.116 57.341 56.287 -0.103 0.000 0.966 436 K CB -0.425 32.047 32.500 -0.047 0.000 0.759 436 K HN 0.442 nan 8.250 nan 0.000 0.454 437 G N 1.212 109.918 108.800 -0.157 0.000 2.484 437 G HA2 -0.224 3.735 3.960 -0.003 0.000 0.218 437 G HA3 -0.224 3.735 3.960 -0.003 0.000 0.218 437 G C 1.348 176.180 174.900 -0.113 0.000 1.130 437 G CA 0.389 45.481 45.100 -0.013 0.000 0.784 437 G HN 0.358 nan 8.290 nan 0.000 0.543 438 E N -0.249 119.763 120.200 -0.314 0.000 2.230 438 E HA 0.026 4.374 4.350 -0.003 0.000 0.192 438 E C 2.272 178.837 176.600 -0.059 0.000 0.987 438 E CA 0.527 56.914 56.400 -0.023 0.000 0.841 438 E CB 0.084 29.733 29.700 -0.084 0.000 0.783 438 E HN 0.218 nan 8.360 nan 0.000 0.481 439 K N 1.024 121.373 120.400 -0.086 0.000 2.031 439 K HA -0.132 4.187 4.320 -0.003 0.000 0.205 439 K C 1.679 178.259 176.600 -0.033 0.000 1.049 439 K CA 1.611 57.857 56.287 -0.069 0.000 0.939 439 K CB -0.275 32.185 32.500 -0.067 0.000 0.717 439 K HN 0.055 nan 8.250 nan 0.000 0.438 440 D N -0.816 119.606 120.400 0.036 0.000 2.092 440 D HA -0.201 4.437 4.640 -0.003 0.000 0.193 440 D C 1.569 177.979 176.300 0.184 0.000 0.994 440 D CA 1.108 55.196 54.000 0.147 0.000 0.828 440 D CB -0.250 40.790 40.800 0.400 0.000 0.963 440 D HN 0.322 nan 8.370 nan 0.000 0.450 441 W N 1.726 122.906 121.300 -0.201 0.000 2.363 441 W HA -0.092 4.566 4.660 -0.003 0.000 0.296 441 W C 2.241 178.720 176.519 -0.067 0.000 1.212 441 W CA 1.445 58.571 57.345 -0.366 0.000 1.260 441 W CB -0.964 27.930 29.460 -0.943 0.000 1.131 441 W HN 0.134 nan 8.180 nan 0.000 0.530 442 Q N 0.590 120.318 119.800 -0.119 0.000 2.020 442 Q HA -0.254 4.085 4.340 -0.003 0.000 0.202 442 Q C 2.472 178.435 176.000 -0.062 0.000 0.982 442 Q CA 2.246 57.939 55.803 -0.183 0.000 0.838 442 Q CB -0.525 28.109 28.738 -0.173 0.000 0.899 442 Q HN 0.238 nan 8.270 nan 0.000 0.423 443 K N -0.603 119.750 120.400 -0.079 0.000 2.113 443 K HA -0.228 4.091 4.320 -0.003 0.000 0.208 443 K C 1.715 178.259 176.600 -0.093 0.000 1.047 443 K CA 1.645 57.853 56.287 -0.133 0.000 0.928 443 K CB -0.160 32.189 32.500 -0.253 0.000 0.716 443 K HN 0.270 nan 8.250 nan 0.000 0.446 444 Y N 1.261 121.711 120.300 0.249 0.000 2.184 444 Y HA -0.054 4.495 4.550 -0.002 0.000 0.290 444 Y C 2.344 178.452 175.900 0.346 0.000 1.129 444 Y CA 0.926 59.249 58.100 0.372 0.000 1.144 444 Y CB -0.248 38.504 38.460 0.487 0.000 0.995 444 Y HN 0.093 nan 8.280 nan 0.000 0.513 445 E N -0.483 119.937 120.200 0.367 0.000 2.267 445 E HA -0.145 4.204 4.350 -0.003 0.000 0.197 445 E C 1.914 178.567 176.600 0.088 0.000 0.998 445 E CA 1.546 58.067 56.400 0.202 0.000 0.830 445 E CB -0.298 29.438 29.700 0.059 0.000 0.751 445 E HN 0.452 nan 8.360 nan 0.000 0.491 446 T N 0.359 114.955 114.554 0.070 0.000 2.942 446 T HA 0.028 4.376 4.350 -0.003 0.000 0.265 446 T C 1.812 176.534 174.700 0.036 0.000 1.062 446 T CA 0.993 63.104 62.100 0.018 0.000 1.139 446 T CB 0.082 68.947 68.868 -0.005 0.000 0.883 446 T HN 0.214 nan 8.240 nan 0.000 0.468 447 A N 1.026 123.930 122.820 0.140 0.000 2.072 447 A HA 0.179 4.497 4.320 -0.003 0.000 0.216 447 A C 2.202 179.878 177.584 0.154 0.000 1.156 447 A CA 0.618 52.777 52.037 0.203 0.000 0.701 447 A CB -0.296 18.944 19.000 0.399 0.000 0.816 447 A HN 0.302 nan 8.150 nan 0.000 0.458 448 R N -0.457 120.060 120.500 0.029 0.000 2.119 448 R HA 0.054 4.393 4.340 -0.003 0.000 0.222 448 R C 2.178 178.342 176.300 -0.226 0.000 1.088 448 R CA 0.778 56.653 56.100 -0.376 0.000 0.984 448 R CB -0.119 30.020 30.300 -0.270 0.000 0.884 448 R HN 0.429 nan 8.270 nan 0.000 0.447 449 R N 0.005 120.437 120.500 -0.114 0.000 2.115 449 R HA -0.084 4.254 4.340 -0.003 0.000 0.226 449 R C 2.117 178.326 176.300 -0.151 0.000 1.100 449 R CA 0.724 56.757 56.100 -0.112 0.000 0.980 449 R CB -0.230 30.024 30.300 -0.076 0.000 0.875 449 R HN 0.151 nan 8.270 nan 0.000 0.445 450 L N 1.799 122.912 121.223 -0.184 0.000 2.131 450 L HA -0.160 4.179 4.340 -0.003 0.000 0.210 450 L C 2.191 178.816 176.870 -0.408 0.000 1.092 450 L CA 1.760 56.415 54.840 -0.309 0.000 0.759 450 L CB -0.329 41.480 42.059 -0.417 0.000 0.903 450 L HN -0.023 nan 8.230 nan 0.000 0.435 451 K N 0.421 120.627 120.400 -0.324 0.000 2.032 451 K HA -0.234 4.085 4.320 -0.003 0.000 0.209 451 K C 1.960 178.462 176.600 -0.163 0.000 1.048 451 K CA 1.931 58.078 56.287 -0.234 0.000 0.927 451 K CB -0.123 32.348 32.500 -0.047 0.000 0.712 451 K HN 0.552 nan 8.250 nan 0.000 0.441 452 K N -0.123 120.192 120.400 -0.142 0.000 2.515 452 K HA -0.090 4.228 4.320 -0.003 0.000 0.196 452 K C 1.115 177.658 176.600 -0.095 0.000 1.038 452 K CA 1.165 57.392 56.287 -0.100 0.000 0.967 452 K CB -0.286 32.164 32.500 -0.084 0.000 0.780 452 K HN 0.334 nan 8.250 nan 0.000 0.483 453 C N -1.776 117.448 119.300 -0.127 0.000 3.359 453 C HA 0.384 4.842 4.460 -0.003 0.000 0.279 453 C C 1.344 176.255 174.990 -0.131 0.000 2.476 453 C CA -0.889 58.065 59.018 -0.107 0.000 1.566 453 C CB -0.372 27.316 27.740 -0.085 0.000 3.185 453 C HN 0.234 nan 8.230 nan 0.000 0.435 454 V N 1.095 120.901 119.914 -0.180 0.000 2.346 454 V HA -0.019 4.100 4.120 -0.003 0.000 0.244 454 V C 2.309 178.362 176.094 -0.068 0.000 1.037 454 V CA 2.724 64.900 62.300 -0.207 0.000 1.029 454 V CB -0.156 31.399 31.823 -0.448 0.000 0.663 454 V HN 0.677 nan 8.190 nan 0.000 0.454 455 D N -0.076 120.294 120.400 -0.051 0.000 2.263 455 D HA -0.188 4.450 4.640 -0.003 0.000 0.208 455 D C 2.128 178.390 176.300 -0.063 0.000 0.971 455 D CA 1.357 55.337 54.000 -0.033 0.000 0.867 455 D CB -0.078 40.713 40.800 -0.014 0.000 0.929 455 D HN 0.571 nan 8.370 nan 0.000 0.492 456 K N 0.189 120.553 120.400 -0.060 0.000 2.001 456 K HA -0.090 4.228 4.320 -0.003 0.000 0.208 456 K C 2.238 178.798 176.600 -0.067 0.000 1.048 456 K CA 0.991 57.241 56.287 -0.061 0.000 0.932 456 K CB -0.118 32.350 32.500 -0.053 0.000 0.715 456 K HN 0.124 nan 8.250 nan 0.000 0.437 457 I N 0.777 121.328 120.570 -0.031 0.000 2.361 457 I HA -0.230 3.938 4.170 -0.003 0.000 0.251 457 I C 2.304 178.379 176.117 -0.071 0.000 1.133 457 I CA 1.076 62.396 61.300 0.034 0.000 1.413 457 I CB -0.233 37.869 38.000 0.169 0.000 1.073 457 I HN 0.150 nan 8.210 nan 0.000 0.424 458 R N 0.701 121.083 120.500 -0.197 0.000 2.189 458 R HA -0.062 4.276 4.340 -0.003 0.000 0.218 458 R C 1.899 177.840 176.300 -0.598 0.000 1.074 458 R CA 1.098 56.825 56.100 -0.621 0.000 0.991 458 R CB -0.407 29.726 30.300 -0.279 0.000 0.883 458 R HN 0.542 nan 8.270 nan 0.000 0.457 459 N N 0.434 118.943 118.700 -0.318 0.000 2.135 459 N HA -0.174 4.564 4.740 -0.003 0.000 0.186 459 N C 1.871 177.211 175.510 -0.283 0.000 1.027 459 N CA 0.667 53.566 53.050 -0.252 0.000 0.849 459 N CB 0.044 38.446 38.487 -0.142 0.000 1.002 459 N HN 0.239 nan 8.380 nan 0.000 0.425 460 Q N 0.712 120.384 119.800 -0.213 0.000 2.016 460 Q HA -0.195 4.143 4.340 -0.003 0.000 0.200 460 Q C 2.001 177.886 176.000 -0.192 0.000 0.978 460 Q CA 1.572 57.289 55.803 -0.143 0.000 0.833 460 Q CB -0.159 28.561 28.738 -0.030 0.000 0.895 460 Q HN 0.598 nan 8.270 nan 0.000 0.427 461 Y N -0.394 119.770 120.300 -0.226 0.000 2.569 461 Y HA -0.063 4.486 4.550 -0.002 0.000 0.293 461 Y C 1.768 177.066 175.900 -1.003 0.000 1.144 461 Y CA 0.744 58.614 58.100 -0.383 0.000 1.321 461 Y CB -0.426 37.929 38.460 -0.175 0.000 0.982 461 Y HN -0.013 nan 8.280 nan 0.000 0.558 462 R N 0.927 120.829 120.500 -0.996 0.000 2.055 462 R HA -0.118 4.220 4.340 -0.003 0.000 0.228 462 R C 2.120 177.963 176.300 -0.761 0.000 1.143 462 R CA 1.731 57.040 56.100 -1.319 0.000 0.945 462 R CB -0.235 29.633 30.300 -0.721 0.000 0.841 462 R HN 0.688 nan 8.270 nan 0.000 0.429 463 E N 0.278 120.248 120.200 -0.382 0.000 2.418 463 E HA -0.115 4.233 4.350 -0.003 0.000 0.197 463 E C 0.733 177.272 176.600 -0.102 0.000 1.026 463 E CA 1.137 57.441 56.400 -0.160 0.000 0.862 463 E CB -0.014 29.624 29.700 -0.103 0.000 0.799 463 E HN 0.222 nan 8.360 nan 0.000 0.518 464 D N 0.148 120.441 120.400 -0.178 0.000 2.269 464 D HA -0.095 4.544 4.640 -0.003 0.000 0.208 464 D C 0.555 176.911 176.300 0.093 0.000 0.963 464 D CA 0.649 54.616 54.000 -0.055 0.000 0.864 464 D CB -0.095 40.671 40.800 -0.058 0.000 0.936 464 D HN 0.361 nan 8.370 nan 0.000 0.505 465 W N 0.931 122.263 121.300 0.054 0.000 2.611 465 W HA 0.075 4.733 4.660 -0.003 0.000 0.251 465 W C 0.867 177.398 176.519 0.020 0.000 1.265 465 W CA 0.357 57.729 57.345 0.044 0.000 1.295 465 W CB -0.376 29.093 29.460 0.015 0.000 1.129 465 W HN 0.076 nan 8.180 nan 0.000 0.630 466 K N 0.161 120.682 120.400 0.201 0.000 2.514 466 K HA 0.094 4.413 4.320 -0.003 0.000 0.207 466 K C 0.877 177.521 176.600 0.074 0.000 1.035 466 K CA -0.046 56.310 56.287 0.115 0.000 1.113 466 K CB 0.618 33.170 32.500 0.086 0.000 0.846 466 K HN -0.166 nan 8.250 nan 0.000 0.491 467 S N -0.206 115.541 115.700 0.079 0.000 2.669 467 S HA 0.240 4.709 4.470 -0.003 0.000 0.270 467 S C 1.040 175.669 174.600 0.049 0.000 1.225 467 S CA -0.674 57.555 58.200 0.049 0.000 0.991 467 S CB 1.673 64.894 63.200 0.035 0.000 0.987 467 S HN 0.061 nan 8.310 nan 0.000 0.552 468 K N 0.480 120.899 120.400 0.031 0.000 2.057 468 K HA -0.029 4.290 4.320 -0.003 0.000 0.207 468 K C 0.349 176.969 176.600 0.034 0.000 1.049 468 K CA 1.236 57.539 56.287 0.027 0.000 0.931 468 K CB -0.152 32.357 32.500 0.015 0.000 0.714 468 K HN 0.683 nan 8.250 nan 0.000 0.440 469 E N 0.466 120.684 120.200 0.030 0.000 2.301 469 E HA 0.036 4.384 4.350 -0.003 0.000 0.275 469 E C 0.452 177.087 176.600 0.059 0.000 1.030 469 E CA -0.396 56.022 56.400 0.030 0.000 0.852 469 E CB 1.209 30.911 29.700 0.003 0.000 1.060 469 E HN -0.013 nan 8.360 nan 0.000 0.401 470 M N 2.304 121.943 119.600 0.065 0.000 2.254 470 M HA -0.095 4.383 4.480 -0.003 0.000 0.265 470 M C 1.470 177.775 176.300 0.008 0.000 1.066 470 M CA 1.708 57.074 55.300 0.111 0.000 1.123 470 M CB 0.004 32.666 32.600 0.102 0.000 1.388 470 M HN 0.355 nan 8.290 nan 0.000 0.425 471 K N -1.213 119.169 120.400 -0.030 0.000 2.147 471 K HA -0.095 4.224 4.320 -0.003 0.000 0.205 471 K C 1.660 178.205 176.600 -0.090 0.000 1.049 471 K CA 1.358 57.599 56.287 -0.077 0.000 0.936 471 K CB -0.241 32.220 32.500 -0.065 0.000 0.722 471 K HN 0.230 nan 8.250 nan 0.000 0.446 472 V N 0.725 120.609 119.914 -0.050 0.000 2.725 472 V HA -0.056 4.062 4.120 -0.003 0.000 0.247 472 V C 2.018 178.120 176.094 0.014 0.000 1.058 472 V CA 1.011 63.274 62.300 -0.062 0.000 1.080 472 V CB -0.311 31.480 31.823 -0.054 0.000 0.713 472 V HN 0.207 nan 8.190 nan 0.000 0.465 473 R N -0.145 120.418 120.500 0.105 0.000 2.090 473 R HA -0.109 4.229 4.340 -0.003 0.000 0.228 473 R C 2.401 178.866 176.300 0.275 0.000 1.110 473 R CA 1.271 57.545 56.100 0.290 0.000 0.973 473 R CB -0.201 30.351 30.300 0.420 0.000 0.869 473 R HN 0.573 nan 8.270 nan 0.000 0.440 474 Q N 0.122 119.890 119.800 -0.054 0.000 2.020 474 Q HA -0.159 4.180 4.340 -0.003 0.000 0.202 474 Q C 2.198 178.001 176.000 -0.328 0.000 0.982 474 Q CA 1.321 56.931 55.803 -0.322 0.000 0.838 474 Q CB -0.125 28.365 28.738 -0.413 0.000 0.899 474 Q HN 0.213 nan 8.270 nan 0.000 0.423 475 R N 0.163 120.509 120.500 -0.256 0.000 2.117 475 R HA -0.194 4.144 4.340 -0.003 0.000 0.243 475 R C 2.040 178.224 176.300 -0.194 0.000 1.143 475 R CA 1.413 57.352 56.100 -0.268 0.000 0.968 475 R CB -0.193 29.976 30.300 -0.220 0.000 0.863 475 R HN 0.258 nan 8.270 nan 0.000 0.444 476 A N -0.218 122.583 122.820 -0.031 0.000 1.930 476 A HA -0.032 4.286 4.320 -0.003 0.000 0.215 476 A C 2.204 179.943 177.584 0.257 0.000 1.176 476 A CA 1.078 53.181 52.037 0.111 0.000 0.632 476 A CB -0.261 18.859 19.000 0.199 0.000 0.819 476 A HN 0.212 nan 8.150 nan 0.000 0.445 477 V N -0.056 120.013 119.914 0.258 0.000 2.358 477 V HA -0.212 3.907 4.120 -0.003 0.000 0.246 477 V C 3.038 178.941 176.094 -0.319 0.000 1.047 477 V CA 1.815 64.175 62.300 0.100 0.000 1.035 477 V CB -1.049 30.895 31.823 0.202 0.000 0.658 477 V HN 0.592 nan 8.190 nan 0.000 0.452 478 A N -0.607 121.875 122.820 -0.562 0.000 1.902 478 A HA -0.175 4.144 4.320 -0.003 0.000 0.217 478 A C 2.228 179.590 177.584 -0.370 0.000 1.181 478 A CA 1.761 53.361 52.037 -0.727 0.000 0.623 478 A CB -0.544 17.762 19.000 -1.157 0.000 0.818 478 A HN 0.483 nan 8.150 nan 0.000 0.443 479 L N -1.826 119.177 121.223 -0.367 0.000 2.201 479 L HA -0.164 4.174 4.340 -0.003 0.000 0.212 479 L C 2.468 179.015 176.870 -0.539 0.000 1.105 479 L CA 1.391 55.947 54.840 -0.475 0.000 0.775 479 L CB -0.298 41.462 42.059 -0.499 0.000 0.913 479 L HN 0.641 nan 8.230 nan 0.000 0.440 480 Y N -0.561 119.468 120.300 -0.452 0.000 2.163 480 Y HA -0.263 4.285 4.550 -0.003 0.000 0.288 480 Y C 2.176 178.180 175.900 0.172 0.000 1.136 480 Y CA 1.335 59.355 58.100 -0.135 0.000 1.147 480 Y CB -0.336 38.299 38.460 0.290 0.000 0.987 480 Y HN 0.045 nan 8.280 nan 0.000 0.509 481 F N 0.258 120.171 119.950 -0.061 0.000 2.134 481 F HA -0.217 4.307 4.527 -0.004 0.000 0.299 481 F C 2.406 178.089 175.800 -0.195 0.000 1.097 481 F CA 1.098 59.028 58.000 -0.116 0.000 1.264 481 F CB -1.261 37.775 39.000 0.061 0.000 1.001 481 F HN 0.115 nan 8.300 nan 0.000 0.479 482 I N -0.689 119.862 120.570 -0.032 0.000 2.286 482 I HA -0.229 3.939 4.170 -0.003 0.000 0.245 482 I C 2.281 178.332 176.117 -0.109 0.000 1.104 482 I CA 1.290 62.512 61.300 -0.132 0.000 1.397 482 I CB -0.314 37.532 38.000 -0.256 0.000 1.072 482 I HN 0.038 nan 8.210 nan 0.000 0.417 483 D N 1.415 121.710 120.400 -0.174 0.000 2.096 483 D HA -0.201 4.438 4.640 -0.003 0.000 0.214 483 D C 2.046 178.446 176.300 0.166 0.000 0.974 483 D CA 1.486 55.549 54.000 0.105 0.000 0.890 483 D CB -0.066 40.837 40.800 0.172 0.000 1.016 483 D HN -0.043 nan 8.370 nan 0.000 0.447 484 K N -0.655 119.804 120.400 0.099 0.000 2.280 484 K HA 0.017 4.336 4.320 -0.003 0.000 0.202 484 K C 1.668 178.257 176.600 -0.018 0.000 1.047 484 K CA 0.546 56.870 56.287 0.061 0.000 0.942 484 K CB 0.001 32.539 32.500 0.063 0.000 0.739 484 K HN 0.195 nan 8.250 nan 0.000 0.457 485 L N 0.068 121.240 121.223 -0.085 0.000 2.818 485 L HA 0.265 4.603 4.340 -0.003 0.000 0.243 485 L C 0.216 177.054 176.870 -0.053 0.000 1.185 485 L CA -0.138 54.666 54.840 -0.060 0.000 0.988 485 L CB 0.497 42.470 42.059 -0.143 0.000 1.292 485 L HN 0.105 nan 8.230 nan 0.000 0.519 486 A N 0.558 123.370 122.820 -0.014 0.000 2.624 486 A HA -0.217 4.101 4.320 -0.003 0.000 0.302 486 A C 0.523 178.042 177.584 -0.108 0.000 1.504 486 A CA 0.723 52.752 52.037 -0.014 0.000 0.804 486 A CB -1.829 17.178 19.000 0.011 0.000 1.020 486 A HN 0.298 nan 8.150 nan 0.000 0.444 487 L N -0.922 120.207 121.223 -0.158 0.000 2.439 487 L HA 0.372 4.711 4.340 -0.003 0.000 0.261 487 L C 1.336 178.147 176.870 -0.098 0.000 1.153 487 L CA -0.086 54.625 54.840 -0.215 0.000 0.808 487 L CB 0.663 42.594 42.059 -0.212 0.000 1.126 487 L HN 0.562 nan 8.230 nan 0.000 0.460 488 R N 0.494 120.943 120.500 -0.084 0.000 2.528 488 R HA 0.456 4.795 4.340 -0.003 0.000 0.271 488 R C -0.197 176.079 176.300 -0.040 0.000 1.056 488 R CA -0.633 55.447 56.100 -0.034 0.000 1.117 488 R CB 0.899 31.191 30.300 -0.014 0.000 1.085 488 R HN 0.719 nan 8.270 nan 0.000 0.530 489 A N 1.452 124.256 122.820 -0.028 0.000 2.539 489 A HA 0.258 4.576 4.320 -0.003 0.000 0.306 489 A C 0.549 178.116 177.584 -0.030 0.000 1.392 489 A CA -0.337 51.674 52.037 -0.042 0.000 1.060 489 A CB -0.218 18.759 19.000 -0.039 0.000 1.134 489 A HN 0.813 nan 8.150 nan 0.000 0.542 490 G N 3.260 112.040 108.800 -0.032 0.000 2.469 490 G HA2 0.111 4.069 3.960 -0.003 0.000 0.293 490 G HA3 0.111 4.069 3.960 -0.003 0.000 0.293 490 G C 0.153 175.045 174.900 -0.013 0.000 0.982 490 G CA -0.438 44.649 45.100 -0.022 0.000 1.401 490 G HN 0.814 nan 8.290 nan 0.000 0.453 491 N N 1.606 120.301 118.700 -0.008 0.000 2.381 491 N HA 0.020 4.759 4.740 -0.003 0.000 0.241 491 N C 0.619 176.128 175.510 -0.001 0.000 1.279 491 N CA 0.058 53.105 53.050 -0.006 0.000 0.896 491 N CB 0.900 39.386 38.487 -0.003 0.000 1.118 491 N HN 0.623 nan 8.380 nan 0.000 0.438 492 E N 1.392 121.591 120.200 -0.001 0.000 2.366 492 E HA 0.164 4.512 4.350 -0.003 0.000 0.266 492 E C -0.495 176.105 176.600 0.001 0.000 1.051 492 E CA -0.059 56.342 56.400 0.001 0.000 0.884 492 E CB 0.944 30.643 29.700 -0.002 0.000 1.006 492 E HN 0.462 nan 8.360 nan 0.000 0.417 493 K N 1.518 121.919 120.400 0.002 0.000 2.477 493 K HA 0.386 4.705 4.320 -0.003 0.000 0.255 493 K C -0.628 175.968 176.600 -0.007 0.000 0.952 493 K CA -0.864 55.422 56.287 -0.001 0.000 0.826 493 K CB 1.623 34.125 32.500 0.003 0.000 1.331 493 K HN 0.377 nan 8.250 nan 0.000 0.437 494 E N 2.426 122.618 120.200 -0.013 0.000 2.383 494 E HA -0.051 4.297 4.350 -0.003 0.000 0.257 494 E C -0.605 175.978 176.600 -0.028 0.000 1.079 494 E CA 0.153 56.541 56.400 -0.019 0.000 0.934 494 E CB 0.476 30.163 29.700 -0.021 0.000 0.978 494 E HN 0.458 nan 8.360 nan 0.000 0.462 495 E N 2.311 122.498 120.200 -0.022 0.000 2.344 495 E HA 0.264 4.613 4.350 -0.003 0.000 0.270 495 E C 0.772 177.353 176.600 -0.033 0.000 1.021 495 E CA 0.069 56.453 56.400 -0.025 0.000 0.887 495 E CB 0.855 30.548 29.700 -0.011 0.000 0.997 495 E HN 0.587 nan 8.360 nan 0.000 0.429 496 G N 2.528 111.299 108.800 -0.049 0.000 2.141 496 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.242 496 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.242 496 G C 0.441 175.300 174.900 -0.068 0.000 0.982 496 G CA 0.220 45.291 45.100 -0.048 0.000 0.662 496 G HN 0.547 nan 8.290 nan 0.000 0.527 497 E N -0.585 119.555 120.200 -0.099 0.000 2.639 497 E HA 0.164 4.513 4.350 -0.003 0.000 0.225 497 E C 0.782 177.265 176.600 -0.194 0.000 0.921 497 E CA 1.293 57.634 56.400 -0.099 0.000 1.184 497 E CB 1.203 30.871 29.700 -0.053 0.000 1.160 497 E HN 0.817 nan 8.360 nan 0.000 0.547 498 T N -1.867 112.510 114.554 -0.295 0.000 2.792 498 T HA 0.709 5.057 4.350 -0.003 0.000 0.303 498 T C -0.338 174.149 174.700 -0.355 0.000 1.310 498 T CA -0.770 61.083 62.100 -0.411 0.000 1.007 498 T CB 1.833 70.640 68.868 -0.101 0.000 1.335 498 T HN 0.011 nan 8.240 nan 0.000 0.504 499 A N 0.496 123.178 122.820 -0.230 0.000 2.425 499 A HA 0.501 4.819 4.320 -0.003 0.000 0.249 499 A C 0.079 177.656 177.584 -0.011 0.000 1.084 499 A CA -0.327 51.671 52.037 -0.064 0.000 0.781 499 A CB -0.382 18.652 19.000 0.058 0.000 1.019 499 A HN 0.925 nan 8.150 nan 0.000 0.490 500 D N 1.703 122.111 120.400 0.014 0.000 2.348 500 D HA 0.376 5.014 4.640 -0.003 0.000 0.259 500 D C 0.373 176.713 176.300 0.068 0.000 1.296 500 D CA 1.011 55.037 54.000 0.044 0.000 0.931 500 D CB 0.133 40.971 40.800 0.063 0.000 1.067 500 D HN 0.621 nan 8.370 nan 0.000 0.503 501 T N 0.147 114.738 114.554 0.062 0.000 2.864 501 T HA 0.689 5.037 4.350 -0.003 0.000 0.299 501 T C -0.051 174.678 174.700 0.048 0.000 1.166 501 T CA -0.618 61.523 62.100 0.068 0.000 1.007 501 T CB 1.369 70.279 68.868 0.070 0.000 1.219 501 T HN 0.234 nan 8.240 nan 0.000 0.506 502 V N -2.548 117.383 119.914 0.030 0.000 3.069 502 V HA 1.088 5.206 4.120 -0.003 0.000 0.312 502 V C 0.063 176.121 176.094 -0.060 0.000 1.369 502 V CA -0.414 61.860 62.300 -0.043 0.000 1.047 502 V CB 1.160 32.899 31.823 -0.141 0.000 1.098 502 V HN 1.595 nan 8.190 nan 0.000 0.473 503 G N -2.481 106.236 108.800 -0.139 0.000 2.600 503 G HA2 0.447 4.406 3.960 -0.003 0.000 0.293 503 G HA3 0.447 4.406 3.960 -0.003 0.000 0.293 503 G C 0.253 175.062 174.900 -0.152 0.000 1.408 503 G CA 0.254 45.280 45.100 -0.124 0.000 0.782 503 G HN 1.256 nan 8.290 nan 0.000 0.482 504 C N -0.578 118.673 119.300 -0.081 0.000 2.367 504 C HA -0.152 4.307 4.460 -0.003 0.000 0.276 504 C C 2.946 178.032 174.990 0.160 0.000 1.195 504 C CA 2.073 61.134 59.018 0.071 0.000 1.756 504 C CB -1.106 26.696 27.740 0.104 0.000 2.046 504 C HN 0.673 nan 8.230 nan 0.000 0.453 505 C N 1.405 120.726 119.300 0.035 0.000 2.422 505 C HA -0.018 4.441 4.460 -0.003 0.000 0.286 505 C C 2.765 177.815 174.990 0.100 0.000 1.412 505 C CA 1.642 60.679 59.018 0.032 0.000 1.786 505 C CB -1.510 26.198 27.740 -0.053 0.000 1.835 505 C HN 0.904 nan 8.230 nan 0.000 0.533 506 S N -1.083 114.656 115.700 0.064 0.000 2.523 506 S HA 0.239 4.708 4.470 -0.003 0.000 0.217 506 S C 0.346 174.977 174.600 0.051 0.000 0.996 506 S CA -0.191 58.036 58.200 0.045 0.000 0.921 506 S CB -0.438 62.770 63.200 0.014 0.000 0.829 506 S HN 0.538 nan 8.310 nan 0.000 0.495 507 L N 3.130 124.387 121.223 0.058 0.000 2.700 507 L HA 0.046 4.384 4.340 -0.003 0.000 0.276 507 L C 0.951 177.848 176.870 0.045 0.000 1.200 507 L CA 0.170 55.041 54.840 0.052 0.000 0.951 507 L CB 0.184 42.281 42.059 0.064 0.000 1.226 507 L HN 0.281 nan 8.230 nan 0.000 0.489 508 R N 2.082 122.597 120.500 0.026 0.000 2.649 508 R HA 0.136 4.475 4.340 -0.003 0.000 0.270 508 R C 1.153 177.316 176.300 -0.229 0.000 1.105 508 R CA -0.676 55.312 56.100 -0.187 0.000 1.193 508 R CB 0.891 30.986 30.300 -0.342 0.000 1.120 508 R HN 0.448 nan 8.270 nan 0.000 0.561 509 V N 1.438 121.232 119.914 -0.201 0.000 2.407 509 V HA -0.240 3.878 4.120 -0.003 0.000 0.248 509 V C 1.951 177.948 176.094 -0.162 0.000 1.055 509 V CA 2.184 64.388 62.300 -0.160 0.000 1.049 509 V CB -0.801 30.946 31.823 -0.127 0.000 0.662 509 V HN 0.857 nan 8.190 nan 0.000 0.455 510 E N -0.093 119.966 120.200 -0.235 0.000 2.510 510 E HA -0.243 4.106 4.350 -0.003 0.000 0.202 510 E C 1.347 177.915 176.600 -0.053 0.000 1.072 510 E CA 1.427 57.725 56.400 -0.170 0.000 0.883 510 E CB -0.517 29.075 29.700 -0.179 0.000 0.818 510 E HN 0.814 nan 8.360 nan 0.000 0.548 511 H N 0.664 119.758 119.070 0.040 0.000 2.539 511 H HA 0.287 4.842 4.556 -0.002 0.000 0.269 511 H C 0.319 175.720 175.328 0.122 0.000 0.980 511 H CA -0.234 55.892 56.048 0.131 0.000 1.152 511 H CB 0.114 29.955 29.762 0.132 0.000 1.407 511 H HN 0.243 nan 8.280 nan 0.000 0.564 512 I N -1.975 118.642 120.570 0.079 0.000 2.827 512 I HA 0.426 4.595 4.170 -0.003 0.000 0.298 512 I C -1.221 174.812 176.117 -0.140 0.000 1.235 512 I CA -1.323 59.925 61.300 -0.086 0.000 1.021 512 I CB 2.429 40.308 38.000 -0.201 0.000 1.259 512 I HN -0.144 nan 8.210 nan 0.000 0.427 513 N N 4.917 123.484 118.700 -0.221 0.000 2.410 513 N HA 0.516 5.254 4.740 -0.003 0.000 0.287 513 N C -1.228 173.950 175.510 -0.553 0.000 1.044 513 N CA -0.451 52.419 53.050 -0.301 0.000 0.881 513 N CB 2.863 41.238 38.487 -0.186 0.000 1.405 513 N HN 0.595 nan 8.380 nan 0.000 0.490 514 L N 2.889 123.835 121.223 -0.462 0.000 2.361 514 L HA 0.288 4.627 4.340 -0.003 0.000 0.278 514 L C -0.085 176.616 176.870 -0.281 0.000 1.113 514 L CA -0.054 54.575 54.840 -0.352 0.000 0.849 514 L CB -0.002 41.822 42.059 -0.391 0.000 1.155 514 L HN 0.404 nan 8.230 nan 0.000 0.452 515 H N 3.462 122.734 119.070 0.336 0.000 2.658 515 H HA 0.229 4.783 4.556 -0.002 0.000 0.337 515 H C -1.922 173.501 175.328 0.159 0.000 1.009 515 H CA -1.650 54.531 56.048 0.222 0.000 1.231 515 H CB 1.919 31.737 29.762 0.094 0.000 1.508 515 H HN 0.335 nan 8.280 nan 0.000 0.517 516 P HA -0.115 nan 4.420 nan 0.000 0.215 516 P C -0.096 177.079 177.300 -0.208 0.000 1.157 516 P CA 1.061 64.080 63.100 -0.135 0.000 0.859 516 P CB 0.677 32.382 31.700 0.009 0.000 0.786 517 E N -0.792 119.358 120.200 -0.084 0.000 2.317 517 E HA 0.538 4.887 4.350 -0.003 0.000 0.270 517 E C -1.759 174.813 176.600 -0.047 0.000 0.885 517 E CA -0.706 55.633 56.400 -0.101 0.000 0.760 517 E CB 1.132 30.769 29.700 -0.105 0.000 1.227 517 E HN -0.235 nan 8.360 nan 0.000 0.434 518 L N 3.300 124.491 121.223 -0.052 0.000 2.643 518 L HA 0.191 4.529 4.340 -0.003 0.000 0.257 518 L C -0.939 175.910 176.870 -0.035 0.000 0.922 518 L CA -0.056 54.759 54.840 -0.043 0.000 0.909 518 L CB 1.759 43.800 42.059 -0.030 0.000 1.424 518 L HN 0.852 nan 8.230 nan 0.000 0.422 519 D N 3.120 123.501 120.400 -0.032 0.000 3.044 519 D HA -0.219 4.420 4.640 -0.003 0.000 0.223 519 D C 1.107 177.390 176.300 -0.027 0.000 1.191 519 D CA 1.977 55.963 54.000 -0.024 0.000 0.881 519 D CB -0.456 40.337 40.800 -0.011 0.000 1.115 519 D HN 1.200 nan 8.370 nan 0.000 0.408 520 G N -0.470 108.306 108.800 -0.040 0.000 2.134 520 G HA2 -0.284 3.675 3.960 -0.003 0.000 0.209 520 G HA3 -0.284 3.675 3.960 -0.003 0.000 0.209 520 G C 0.016 174.883 174.900 -0.056 0.000 0.993 520 G CA 0.294 45.366 45.100 -0.046 0.000 0.669 520 G HN 0.453 nan 8.290 nan 0.000 0.519 521 Q N 0.073 119.837 119.800 -0.061 0.000 2.235 521 Q HA 0.590 4.928 4.340 -0.003 0.000 0.256 521 Q C -0.665 175.251 176.000 -0.140 0.000 0.951 521 Q CA -0.682 55.080 55.803 -0.069 0.000 0.890 521 Q CB 1.109 29.831 28.738 -0.027 0.000 1.279 521 Q HN 0.456 nan 8.270 nan 0.000 0.444 522 E N 1.243 121.327 120.200 -0.193 0.000 2.151 522 E HA 0.292 4.641 4.350 -0.003 0.000 0.275 522 E C -1.310 175.054 176.600 -0.393 0.000 0.936 522 E CA -0.741 55.406 56.400 -0.422 0.000 0.777 522 E CB 0.403 29.805 29.700 -0.496 0.000 1.108 522 E HN 0.495 nan 8.360 nan 0.000 0.401 523 Y N 0.036 120.091 120.300 -0.408 0.000 2.994 523 Y HA -0.211 4.338 4.550 -0.002 0.000 0.168 523 Y C -0.489 175.219 175.900 -0.320 0.000 1.648 523 Y CA -0.535 57.107 58.100 -0.764 0.000 0.924 523 Y CB -1.404 36.687 38.460 -0.616 0.000 1.415 523 Y HN 0.368 nan 8.280 nan 0.000 0.391 524 V N 2.785 122.668 119.914 -0.052 0.000 2.407 524 V HA 0.431 4.549 4.120 -0.003 0.000 0.278 524 V C 0.171 176.415 176.094 0.251 0.000 1.037 524 V CA -0.779 61.598 62.300 0.129 0.000 0.900 524 V CB 1.766 33.648 31.823 0.099 0.000 0.983 524 V HN 0.202 nan 8.190 nan 0.000 0.459 525 V N 5.231 125.235 119.914 0.150 0.000 2.328 525 V HA 0.339 4.458 4.120 -0.003 0.000 0.278 525 V C 0.238 176.176 176.094 -0.259 0.000 1.021 525 V CA -0.602 61.652 62.300 -0.077 0.000 0.838 525 V CB 1.413 33.120 31.823 -0.195 0.000 0.999 525 V HN 0.916 nan 8.190 nan 0.000 0.447 526 E N 4.864 124.918 120.200 -0.243 0.000 1.996 526 E HA 0.312 4.661 4.350 -0.003 0.000 0.280 526 E C -1.053 175.359 176.600 -0.314 0.000 1.092 526 E CA -0.452 55.810 56.400 -0.230 0.000 0.862 526 E CB 0.370 30.034 29.700 -0.060 0.000 1.066 526 E HN 0.568 nan 8.360 nan 0.000 0.396 527 F N 3.143 122.988 119.950 -0.175 0.000 2.427 527 F HA 0.192 4.716 4.527 -0.004 0.000 0.352 527 F C 0.664 176.351 175.800 -0.188 0.000 1.100 527 F CA -0.078 57.903 58.000 -0.031 0.000 1.191 527 F CB 0.936 40.013 39.000 0.128 0.000 1.128 527 F HN 0.337 nan 8.300 nan 0.000 0.533 528 D N 5.515 126.066 120.400 0.252 0.000 2.319 528 D HA 0.261 4.899 4.640 -0.003 0.000 0.237 528 D C -1.346 175.125 176.300 0.285 0.000 1.353 528 D CA -0.091 53.975 54.000 0.109 0.000 0.992 528 D CB 0.771 41.599 40.800 0.046 0.000 1.368 528 D HN 0.296 nan 8.370 nan 0.000 0.564 529 F N 0.314 120.297 119.950 0.056 0.000 2.779 529 F HA 0.554 5.080 4.527 -0.001 0.000 0.316 529 F C -1.834 173.936 175.800 -0.051 0.000 1.164 529 F CA -1.258 56.659 58.000 -0.137 0.000 0.924 529 F CB 1.090 39.792 39.000 -0.497 0.000 1.348 529 F HN -0.060 nan 8.300 nan 0.000 0.467 530 L N 2.422 123.741 121.223 0.160 0.000 2.259 530 L HA 0.573 4.912 4.340 -0.003 0.000 0.288 530 L C 0.821 177.818 176.870 0.211 0.000 1.051 530 L CA -0.385 54.523 54.840 0.112 0.000 0.824 530 L CB 0.705 42.819 42.059 0.091 0.000 1.206 530 L HN 1.022 nan 8.230 nan 0.000 0.429 531 G N 3.049 111.944 108.800 0.159 0.000 2.608 531 G HA2 0.042 4.001 3.960 -0.003 0.000 0.212 531 G HA3 0.042 4.001 3.960 -0.003 0.000 0.212 531 G C -0.143 174.823 174.900 0.109 0.000 1.572 531 G CA -0.472 44.740 45.100 0.187 0.000 1.064 531 G HN 0.525 nan 8.290 nan 0.000 0.556 532 K N 0.404 120.853 120.400 0.082 0.000 2.326 532 K HA 0.124 4.443 4.320 -0.003 0.000 0.275 532 K C -0.399 176.238 176.600 0.063 0.000 1.018 532 K CA 0.265 56.593 56.287 0.067 0.000 0.962 532 K CB 0.232 32.769 32.500 0.061 0.000 0.953 532 K HN 0.465 nan 8.250 nan 0.000 0.475 533 D N 2.169 122.604 120.400 0.058 0.000 2.870 533 D HA -0.153 4.485 4.640 -0.003 0.000 0.228 533 D C -0.730 175.599 176.300 0.049 0.000 1.147 533 D CA 1.341 55.370 54.000 0.048 0.000 0.757 533 D CB -1.659 39.160 40.800 0.032 0.000 1.091 533 D HN 0.706 nan 8.370 nan 0.000 0.429 534 S N -1.314 114.423 115.700 0.061 0.000 3.549 534 S HA -0.257 4.211 4.470 -0.003 0.000 0.366 534 S C 0.575 175.203 174.600 0.047 0.000 1.012 534 S CA 0.654 58.890 58.200 0.059 0.000 1.141 534 S CB -1.187 62.048 63.200 0.059 0.000 0.910 534 S HN 0.571 nan 8.310 nan 0.000 0.471 535 I N 1.250 121.847 120.570 0.046 0.000 2.312 535 I HA 0.280 4.448 4.170 -0.003 0.000 0.290 535 I C 0.735 176.860 176.117 0.013 0.000 1.008 535 I CA -0.684 60.636 61.300 0.034 0.000 1.226 535 I CB 1.199 39.227 38.000 0.046 0.000 1.371 535 I HN 0.203 nan 8.210 nan 0.000 0.468 536 R N 5.348 125.847 120.500 -0.001 0.000 2.698 536 R HA 0.026 4.365 4.340 -0.003 0.000 0.266 536 R C -1.430 174.827 176.300 -0.071 0.000 1.026 536 R CA 0.405 56.480 56.100 -0.042 0.000 1.102 536 R CB 0.424 30.720 30.300 -0.007 0.000 0.978 536 R HN 0.525 nan 8.270 nan 0.000 0.436 537 Y N 4.512 124.557 120.300 -0.425 0.000 2.327 537 Y HA 0.279 4.827 4.550 -0.003 0.000 0.325 537 Y C -1.907 173.774 175.900 -0.364 0.000 0.999 537 Y CA -0.845 56.948 58.100 -0.511 0.000 1.195 537 Y CB 0.953 38.840 38.460 -0.954 0.000 1.132 537 Y HN 0.652 nan 8.280 nan 0.000 0.455 538 Y N 6.338 126.337 120.300 -0.501 0.000 2.331 538 Y HA 0.518 5.067 4.550 -0.002 0.000 0.334 538 Y C -1.299 174.357 175.900 -0.407 0.000 0.960 538 Y CA -0.633 57.285 58.100 -0.303 0.000 1.130 538 Y CB 1.029 39.390 38.460 -0.165 0.000 1.164 538 Y HN 0.738 nan 8.280 nan 0.000 0.458 539 N N 4.190 122.745 118.700 -0.242 0.000 2.478 539 N HA 0.276 5.015 4.740 -0.003 0.000 0.291 539 N C -2.061 173.476 175.510 0.045 0.000 1.090 539 N CA -0.813 52.174 53.050 -0.104 0.000 0.911 539 N CB 1.365 39.688 38.487 -0.272 0.000 1.546 539 N HN 0.495 nan 8.380 nan 0.000 0.500 540 K N 1.836 122.283 120.400 0.077 0.000 2.267 540 K HA 0.437 4.756 4.320 -0.003 0.000 0.282 540 K C -1.095 175.574 176.600 0.115 0.000 1.078 540 K CA -0.609 55.730 56.287 0.087 0.000 0.903 540 K CB 1.717 34.285 32.500 0.113 0.000 1.111 540 K HN 0.190 nan 8.250 nan 0.000 0.475 541 V N 5.746 125.747 119.914 0.145 0.000 2.407 541 V HA 0.332 4.450 4.120 -0.003 0.000 0.291 541 V C -2.616 173.599 176.094 0.202 0.000 1.018 541 V CA -2.641 59.775 62.300 0.192 0.000 0.842 541 V CB 1.934 33.929 31.823 0.287 0.000 0.996 541 V HN 0.528 nan 8.190 nan 0.000 0.426 542 P HA 0.250 nan 4.420 nan 0.000 0.279 542 P C -0.515 176.932 177.300 0.245 0.000 1.318 542 P CA 0.156 63.357 63.100 0.168 0.000 0.819 542 P CB 0.828 32.596 31.700 0.113 0.000 0.927 543 V N 1.117 121.196 119.914 0.276 0.000 3.211 543 V HA 0.506 4.624 4.120 -0.003 0.000 0.319 543 V C 0.424 176.619 176.094 0.168 0.000 1.096 543 V CA -0.883 61.585 62.300 0.279 0.000 1.029 543 V CB 1.115 33.121 31.823 0.305 0.000 1.137 543 V HN 0.243 nan 8.190 nan 0.000 0.453 544 E N 0.388 120.600 120.200 0.021 0.000 2.391 544 E HA 0.104 4.452 4.350 -0.003 0.000 0.255 544 E C 0.624 177.147 176.600 -0.128 0.000 1.187 544 E CA -0.285 56.114 56.400 -0.002 0.000 0.941 544 E CB 0.921 30.608 29.700 -0.023 0.000 1.010 544 E HN 0.734 nan 8.360 nan 0.000 0.458 545 K N 0.627 120.959 120.400 -0.113 0.000 2.009 545 K HA -0.178 4.140 4.320 -0.003 0.000 0.210 545 K C 1.925 178.317 176.600 -0.346 0.000 1.049 545 K CA 1.241 57.324 56.287 -0.340 0.000 0.929 545 K CB 0.134 32.571 32.500 -0.104 0.000 0.714 545 K HN 0.209 nan 8.250 nan 0.000 0.440 546 R N 0.393 120.764 120.500 -0.215 0.000 2.096 546 R HA -0.094 4.244 4.340 -0.003 0.000 0.235 546 R C 2.303 178.378 176.300 -0.376 0.000 1.127 546 R CA 1.161 57.135 56.100 -0.210 0.000 0.968 546 R CB -0.855 29.425 30.300 -0.032 0.000 0.861 546 R HN 0.167 nan 8.270 nan 0.000 0.440 547 V N 0.709 120.275 119.914 -0.580 0.000 2.287 547 V HA -0.242 3.877 4.120 -0.003 0.000 0.248 547 V C 2.134 178.013 176.094 -0.359 0.000 1.053 547 V CA 1.780 63.681 62.300 -0.664 0.000 1.027 547 V CB -0.724 30.600 31.823 -0.832 0.000 0.646 547 V HN 0.101 nan 8.190 nan 0.000 0.447 548 F N 1.016 120.717 119.950 -0.415 0.000 2.146 548 F HA -0.103 4.424 4.527 -0.001 0.000 0.298 548 F C 2.410 177.999 175.800 -0.352 0.000 1.096 548 F CA 1.555 59.355 58.000 -0.333 0.000 1.275 548 F CB -0.139 38.618 39.000 -0.405 0.000 1.008 548 F HN -0.049 nan 8.300 nan 0.000 0.480 549 K N 0.300 120.536 120.400 -0.274 0.000 2.148 549 K HA -0.105 4.213 4.320 -0.003 0.000 0.204 549 K C 1.793 178.140 176.600 -0.423 0.000 1.050 549 K CA 0.904 57.015 56.287 -0.293 0.000 0.942 549 K CB -0.783 31.592 32.500 -0.208 0.000 0.724 549 K HN 0.371 nan 8.250 nan 0.000 0.446 550 N N 1.009 119.394 118.700 -0.525 0.000 2.188 550 N HA -0.066 4.672 4.740 -0.003 0.000 0.184 550 N C 1.951 176.669 175.510 -1.321 0.000 1.018 550 N CA 0.715 53.251 53.050 -0.856 0.000 0.858 550 N CB -0.020 38.029 38.487 -0.730 0.000 0.989 550 N HN 0.128 nan 8.380 nan 0.000 0.426 551 L N 1.458 122.185 121.223 -0.826 0.000 2.141 551 L HA -0.138 4.200 4.340 -0.003 0.000 0.209 551 L C 2.443 179.017 176.870 -0.493 0.000 1.094 551 L CA 0.920 55.411 54.840 -0.583 0.000 0.763 551 L CB -0.235 41.595 42.059 -0.381 0.000 0.908 551 L HN 0.160 nan 8.230 nan 0.000 0.437 552 Q N -0.598 118.886 119.800 -0.525 0.000 2.119 552 Q HA -0.186 4.153 4.340 -0.003 0.000 0.201 552 Q C 2.210 178.044 176.000 -0.278 0.000 0.972 552 Q CA 1.076 56.651 55.803 -0.379 0.000 0.847 552 Q CB -0.073 28.457 28.738 -0.347 0.000 0.903 552 Q HN 0.364 nan 8.270 nan 0.000 0.433 553 L N -0.537 120.474 121.223 -0.353 0.000 2.093 553 L HA -0.116 4.222 4.340 -0.003 0.000 0.208 553 L C 1.933 178.778 176.870 -0.042 0.000 1.085 553 L CA 1.545 56.248 54.840 -0.228 0.000 0.755 553 L CB -0.692 41.179 42.059 -0.313 0.000 0.904 553 L HN 0.153 nan 8.230 nan 0.000 0.435 554 F N -1.386 118.480 119.950 -0.140 0.000 2.502 554 F HA -0.010 4.516 4.527 -0.002 0.000 0.298 554 F C 2.090 177.790 175.800 -0.166 0.000 1.111 554 F CA 0.531 58.441 58.000 -0.150 0.000 1.445 554 F CB -0.986 37.888 39.000 -0.210 0.000 1.081 554 F HN 0.103 nan 8.300 nan 0.000 0.558 555 M N -0.954 118.635 119.600 -0.018 0.000 2.337 555 M HA 0.094 4.573 4.480 -0.003 0.000 0.256 555 M C 0.401 176.661 176.300 -0.067 0.000 1.075 555 M CA -0.062 55.195 55.300 -0.071 0.000 1.024 555 M CB 0.226 32.749 32.600 -0.128 0.000 1.429 555 M HN -0.218 nan 8.290 nan 0.000 0.497 556 E N 2.830 122.997 120.200 -0.055 0.000 2.392 556 E HA -0.057 4.291 4.350 -0.003 0.000 0.264 556 E C 0.405 176.987 176.600 -0.031 0.000 1.024 556 E CA 0.528 56.900 56.400 -0.048 0.000 0.903 556 E CB 0.159 29.832 29.700 -0.045 0.000 0.963 556 E HN 0.439 nan 8.360 nan 0.000 0.432 557 N N 1.716 120.397 118.700 -0.031 0.000 2.678 557 N HA -0.322 4.417 4.740 -0.003 0.000 0.249 557 N C -0.916 174.578 175.510 -0.026 0.000 1.119 557 N CA 0.860 53.895 53.050 -0.025 0.000 0.718 557 N CB -1.098 37.379 38.487 -0.018 0.000 1.060 557 N HN 0.443 nan 8.380 nan 0.000 0.552 558 K N 0.002 120.381 120.400 -0.035 0.000 2.259 558 K HA 0.328 4.647 4.320 -0.003 0.000 0.249 558 K C -0.126 176.447 176.600 -0.044 0.000 0.942 558 K CA -0.676 55.587 56.287 -0.039 0.000 0.816 558 K CB 1.448 33.920 32.500 -0.047 0.000 1.155 558 K HN 0.062 nan 8.250 nan 0.000 0.428 559 Q N 1.509 121.283 119.800 -0.043 0.000 2.230 559 Q HA 0.182 4.520 4.340 -0.003 0.000 0.248 559 Q C -1.923 174.042 176.000 -0.059 0.000 0.915 559 Q CA -1.940 53.837 55.803 -0.043 0.000 0.900 559 Q CB 1.238 29.956 28.738 -0.034 0.000 1.229 559 Q HN 0.322 nan 8.270 nan 0.000 0.439 560 P HA -0.211 nan 4.420 nan 0.000 0.217 560 P C 0.124 177.358 177.300 -0.110 0.000 1.151 560 P CA 1.539 64.589 63.100 -0.084 0.000 0.849 560 P CB 0.401 32.064 31.700 -0.061 0.000 0.787 561 E N -1.220 118.932 120.200 -0.080 0.000 2.511 561 E HA -0.008 4.340 4.350 -0.003 0.000 0.196 561 E C 0.336 176.892 176.600 -0.074 0.000 1.066 561 E CA 0.516 56.871 56.400 -0.076 0.000 0.871 561 E CB -0.550 29.124 29.700 -0.043 0.000 0.863 561 E HN 0.378 nan 8.360 nan 0.000 0.520 562 D N 0.882 121.237 120.400 -0.076 0.000 2.340 562 D HA 0.110 4.749 4.640 -0.003 0.000 0.251 562 D C -0.112 176.140 176.300 -0.080 0.000 1.080 562 D CA -0.448 53.514 54.000 -0.065 0.000 0.971 562 D CB 0.868 41.636 40.800 -0.053 0.000 1.137 562 D HN -0.118 nan 8.370 nan 0.000 0.475 563 D N 0.379 120.743 120.400 -0.061 0.000 2.378 563 D HA -0.004 4.634 4.640 -0.003 0.000 0.238 563 D C 1.019 177.260 176.300 -0.099 0.000 1.180 563 D CA -0.332 53.632 54.000 -0.059 0.000 0.895 563 D CB 0.957 41.743 40.800 -0.022 0.000 1.192 563 D HN 0.128 nan 8.370 nan 0.000 0.438 564 L N 0.889 122.024 121.223 -0.147 0.000 2.062 564 L HA 0.179 4.517 4.340 -0.003 0.000 0.202 564 L C 0.407 177.060 176.870 -0.361 0.000 1.079 564 L CA 1.288 55.941 54.840 -0.312 0.000 0.755 564 L CB -0.264 41.490 42.059 -0.509 0.000 0.913 564 L HN 0.259 nan 8.230 nan 0.000 0.445 565 F N 2.413 122.301 119.950 -0.102 0.000 2.499 565 F HA 0.246 4.771 4.527 -0.004 0.000 0.353 565 F C 0.084 175.790 175.800 -0.156 0.000 1.196 565 F CA -1.623 56.253 58.000 -0.207 0.000 1.244 565 F CB -0.958 37.918 39.000 -0.207 0.000 1.577 565 F HN 0.192 nan 8.300 nan 0.000 0.614 566 D N 0.963 121.358 120.400 -0.008 0.000 2.313 566 D HA 0.318 4.956 4.640 -0.003 0.000 0.247 566 D C 0.624 176.903 176.300 -0.035 0.000 1.094 566 D CA -0.580 53.409 54.000 -0.018 0.000 0.925 566 D CB 0.917 41.698 40.800 -0.032 0.000 1.188 566 D HN 0.547 nan 8.370 nan 0.000 0.430 567 R N -2.221 118.259 120.500 -0.035 0.000 3.854 567 R HA -0.163 4.175 4.340 -0.003 0.000 0.430 567 R C -0.801 175.461 176.300 -0.063 0.000 1.068 567 R CA 0.404 56.475 56.100 -0.049 0.000 1.104 567 R CB -1.955 28.308 30.300 -0.060 0.000 1.729 567 R HN 0.473 nan 8.270 nan 0.000 0.533 568 L N 0.770 121.964 121.223 -0.049 0.000 2.506 568 L HA 0.597 4.935 4.340 -0.003 0.000 0.257 568 L C -1.111 175.730 176.870 -0.047 0.000 0.964 568 L CA -0.392 54.403 54.840 -0.074 0.000 0.836 568 L CB 1.922 43.897 42.059 -0.140 0.000 1.384 568 L HN 0.308 nan 8.230 nan 0.000 0.410 569 N N -0.155 118.506 118.700 -0.065 0.000 3.277 569 N HA 0.268 5.006 4.740 -0.003 0.000 0.278 569 N C -0.244 175.228 175.510 -0.064 0.000 1.544 569 N CA -0.228 52.794 53.050 -0.047 0.000 0.869 569 N CB 1.137 39.606 38.487 -0.030 0.000 1.584 569 N HN 0.513 nan 8.380 nan 0.000 0.564 570 T N -3.241 111.285 114.554 -0.048 0.000 2.962 570 T HA -0.003 4.346 4.350 -0.003 0.000 0.270 570 T C 1.886 176.564 174.700 -0.036 0.000 1.088 570 T CA 1.276 63.348 62.100 -0.046 0.000 1.127 570 T CB -0.889 67.961 68.868 -0.030 0.000 0.883 570 T HN 0.689 nan 8.240 nan 0.000 0.493 571 G N 1.475 110.257 108.800 -0.031 0.000 2.402 571 G HA2 0.006 3.964 3.960 -0.003 0.000 0.216 571 G HA3 0.006 3.964 3.960 -0.003 0.000 0.216 571 G C 1.469 176.355 174.900 -0.023 0.000 1.162 571 G CA 0.591 45.678 45.100 -0.023 0.000 0.777 571 G HN 0.552 nan 8.290 nan 0.000 0.539 572 I N 0.035 120.582 120.570 -0.037 0.000 2.162 572 I HA -0.063 4.105 4.170 -0.003 0.000 0.238 572 I C 2.553 178.653 176.117 -0.028 0.000 1.076 572 I CA 0.563 61.839 61.300 -0.040 0.000 1.353 572 I CB -0.343 37.617 38.000 -0.066 0.000 1.063 572 I HN 0.166 nan 8.210 nan 0.000 0.408 573 L N 1.334 122.524 121.223 -0.054 0.000 2.051 573 L HA -0.275 4.064 4.340 -0.003 0.000 0.214 573 L C 2.020 178.896 176.870 0.010 0.000 1.076 573 L CA 2.063 56.877 54.840 -0.043 0.000 0.758 573 L CB -0.870 41.124 42.059 -0.109 0.000 0.890 573 L HN 0.231 nan 8.230 nan 0.000 0.433 574 N N -0.574 118.125 118.700 -0.002 0.000 2.409 574 N HA -0.134 4.605 4.740 -0.003 0.000 0.179 574 N C 1.791 177.315 175.510 0.023 0.000 1.032 574 N CA 0.773 53.829 53.050 0.010 0.000 0.898 574 N CB -0.041 38.447 38.487 0.001 0.000 0.971 574 N HN 0.308 nan 8.380 nan 0.000 0.441 575 K N -0.050 120.369 120.400 0.031 0.000 2.103 575 K HA -0.030 4.288 4.320 -0.003 0.000 0.204 575 K C 1.965 178.611 176.600 0.077 0.000 1.052 575 K CA 0.914 57.223 56.287 0.037 0.000 0.945 575 K CB -0.193 32.322 32.500 0.025 0.000 0.722 575 K HN 0.367 nan 8.250 nan 0.000 0.443 576 H N -0.317 118.738 119.070 -0.024 0.000 2.299 576 H HA -0.058 4.496 4.556 -0.003 0.000 0.302 576 H C 1.844 177.172 175.328 -0.001 0.000 1.078 576 H CA 1.630 57.667 56.048 -0.018 0.000 1.323 576 H CB 0.063 29.805 29.762 -0.033 0.000 1.381 576 H HN 0.073 nan 8.280 nan 0.000 0.498 577 L N 0.808 121.993 121.223 -0.064 0.000 2.129 577 L HA -0.230 4.109 4.340 -0.003 0.000 0.212 577 L C 2.847 179.679 176.870 -0.064 0.000 1.087 577 L CA 1.497 56.278 54.840 -0.100 0.000 0.757 577 L CB -0.352 41.712 42.059 0.008 0.000 0.896 577 L HN 0.336 nan 8.230 nan 0.000 0.434 578 Q N 0.022 119.805 119.800 -0.028 0.000 2.119 578 Q HA -0.195 4.143 4.340 -0.003 0.000 0.201 578 Q C 1.727 177.709 176.000 -0.030 0.000 0.972 578 Q CA 1.724 57.514 55.803 -0.020 0.000 0.847 578 Q CB -0.091 28.644 28.738 -0.005 0.000 0.903 578 Q HN 0.413 nan 8.270 nan 0.000 0.433 579 D N -0.475 119.907 120.400 -0.029 0.000 2.183 579 D HA -0.073 4.565 4.640 -0.003 0.000 0.203 579 D C 1.780 178.048 176.300 -0.054 0.000 0.969 579 D CA 0.693 54.680 54.000 -0.021 0.000 0.842 579 D CB 0.012 40.827 40.800 0.025 0.000 0.957 579 D HN 0.308 nan 8.370 nan 0.000 0.484 580 L N -0.755 120.396 121.223 -0.121 0.000 2.141 580 L HA 0.025 4.363 4.340 -0.003 0.000 0.209 580 L C 1.223 178.044 176.870 -0.081 0.000 1.094 580 L CA 0.680 55.440 54.840 -0.135 0.000 0.763 580 L CB 0.028 41.945 42.059 -0.236 0.000 0.908 580 L HN 0.048 nan 8.230 nan 0.000 0.437 581 M N -0.606 118.953 119.600 -0.068 0.000 2.325 581 M HA 0.220 4.699 4.480 -0.003 0.000 0.285 581 M C -1.352 174.921 176.300 -0.045 0.000 1.119 581 M CA -0.620 54.646 55.300 -0.057 0.000 0.959 581 M CB 2.318 34.878 32.600 -0.066 0.000 1.737 581 M HN -0.204 nan 8.290 nan 0.000 0.486 582 E N 2.088 122.263 120.200 -0.042 0.000 2.491 582 E HA 0.331 4.680 4.350 -0.003 0.000 0.250 582 E C 0.901 177.480 176.600 -0.036 0.000 1.061 582 E CA 1.954 58.333 56.400 -0.035 0.000 0.942 582 E CB 0.056 29.735 29.700 -0.035 0.000 0.957 582 E HN 0.873 nan 8.360 nan 0.000 0.480 583 G N 2.892 111.675 108.800 -0.029 0.000 2.137 583 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.237 583 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.237 583 G C -0.301 174.587 174.900 -0.019 0.000 1.002 583 G CA 0.033 45.117 45.100 -0.026 0.000 0.702 583 G HN 0.425 nan 8.290 nan 0.000 0.515 584 L N 1.901 123.116 121.223 -0.014 0.000 2.309 584 L HA 0.894 5.232 4.340 -0.003 0.000 0.282 584 L C 0.660 177.550 176.870 0.032 0.000 1.036 584 L CA 0.566 55.410 54.840 0.007 0.000 0.806 584 L CB 1.675 43.734 42.059 0.001 0.000 1.220 584 L HN 0.579 nan 8.230 nan 0.000 0.429 585 T N 1.168 115.759 114.554 0.061 0.000 2.773 585 T HA 0.698 5.046 4.350 -0.003 0.000 0.278 585 T C 0.530 175.308 174.700 0.129 0.000 1.011 585 T CA -0.226 61.914 62.100 0.066 0.000 1.014 585 T CB 1.186 70.077 68.868 0.039 0.000 1.293 585 T HN 0.662 nan 8.240 nan 0.000 0.554 586 A N -0.180 122.694 122.820 0.090 0.000 2.278 586 A HA 0.224 4.543 4.320 -0.003 0.000 0.212 586 A C 1.910 179.578 177.584 0.141 0.000 1.213 586 A CA 0.634 52.730 52.037 0.099 0.000 0.840 586 A CB -0.763 18.223 19.000 -0.023 0.000 0.866 586 A HN 0.840 nan 8.150 nan 0.000 0.489 587 K N -0.345 120.140 120.400 0.141 0.000 2.335 587 K HA 0.060 4.379 4.320 -0.003 0.000 0.195 587 K C 1.078 177.782 176.600 0.174 0.000 1.058 587 K CA 1.089 57.453 56.287 0.129 0.000 0.988 587 K CB -0.185 32.361 32.500 0.076 0.000 0.880 587 K HN 0.111 nan 8.250 nan 0.000 0.513 588 V N 1.463 121.482 119.914 0.176 0.000 2.546 588 V HA -0.221 3.897 4.120 -0.003 0.000 0.254 588 V C 1.992 178.180 176.094 0.157 0.000 1.076 588 V CA 1.655 64.035 62.300 0.134 0.000 1.087 588 V CB -0.898 30.961 31.823 0.060 0.000 0.674 588 V HN 0.170 nan 8.190 nan 0.000 0.470 589 F N 0.660 120.687 119.950 0.128 0.000 2.146 589 F HA -0.086 4.440 4.527 -0.002 0.000 0.298 589 F C 2.599 178.525 175.800 0.211 0.000 1.096 589 F CA 1.536 59.647 58.000 0.184 0.000 1.275 589 F CB -0.403 38.670 39.000 0.121 0.000 1.008 589 F HN 0.017 nan 8.300 nan 0.000 0.480 590 R N -0.809 119.881 120.500 0.315 0.000 2.115 590 R HA -0.091 4.248 4.340 -0.003 0.000 0.230 590 R C 1.983 178.392 176.300 0.182 0.000 1.111 590 R CA 1.753 57.975 56.100 0.205 0.000 0.976 590 R CB -1.009 29.380 30.300 0.148 0.000 0.870 590 R HN 0.227 nan 8.270 nan 0.000 0.445 591 T N 0.600 115.276 114.554 0.204 0.000 2.812 591 T HA -0.167 4.181 4.350 -0.003 0.000 0.264 591 T C 1.413 176.269 174.700 0.261 0.000 1.042 591 T CA 1.251 63.484 62.100 0.221 0.000 1.140 591 T CB -0.377 68.611 68.868 0.200 0.000 0.870 591 T HN 0.290 nan 8.240 nan 0.000 0.445 592 Y N 2.626 123.033 120.300 0.178 0.000 2.062 592 Y HA -0.174 4.374 4.550 -0.003 0.000 0.272 592 Y C 2.081 178.080 175.900 0.164 0.000 1.117 592 Y CA 1.544 59.782 58.100 0.231 0.000 1.095 592 Y CB -0.996 37.506 38.460 0.070 0.000 0.985 592 Y HN 0.192 nan 8.280 nan 0.000 0.479 593 N N 0.162 118.852 118.700 -0.017 0.000 2.247 593 N HA -0.277 4.462 4.740 -0.003 0.000 0.189 593 N C 1.773 177.219 175.510 -0.107 0.000 1.009 593 N CA 0.882 53.875 53.050 -0.095 0.000 0.872 593 N CB -0.284 38.285 38.487 0.137 0.000 0.980 593 N HN 0.551 nan 8.380 nan 0.000 0.436 594 A N 0.159 122.947 122.820 -0.054 0.000 1.850 594 A HA 0.030 4.348 4.320 -0.003 0.000 0.212 594 A C 2.365 179.853 177.584 -0.160 0.000 1.208 594 A CA 0.911 52.907 52.037 -0.068 0.000 0.609 594 A CB -0.708 18.295 19.000 0.005 0.000 0.860 594 A HN 0.129 nan 8.150 nan 0.000 0.448 595 S N -0.328 115.242 115.700 -0.217 0.000 2.359 595 S HA -0.192 4.276 4.470 -0.003 0.000 0.222 595 S C 1.889 176.193 174.600 -0.494 0.000 1.038 595 S CA 1.775 59.695 58.200 -0.467 0.000 1.051 595 S CB -0.450 62.252 63.200 -0.831 0.000 0.944 595 S HN 0.464 nan 8.310 nan 0.000 0.433 596 I N 1.483 121.806 120.570 -0.411 0.000 2.335 596 I HA -0.159 4.010 4.170 -0.003 0.000 0.251 596 I C 2.168 178.183 176.117 -0.170 0.000 1.129 596 I CA 1.540 62.714 61.300 -0.209 0.000 1.402 596 I CB -0.781 37.052 38.000 -0.279 0.000 1.069 596 I HN 0.232 nan 8.210 nan 0.000 0.424 597 T N 0.351 114.790 114.554 -0.190 0.000 2.867 597 T HA -0.134 4.215 4.350 -0.003 0.000 0.268 597 T C 1.776 176.389 174.700 -0.145 0.000 1.057 597 T CA 1.462 63.483 62.100 -0.132 0.000 1.136 597 T CB -0.291 68.510 68.868 -0.111 0.000 0.874 597 T HN 0.274 nan 8.240 nan 0.000 0.466 598 L N 1.067 122.172 121.223 -0.197 0.000 2.027 598 L HA -0.011 4.328 4.340 -0.003 0.000 0.206 598 L C 2.606 179.365 176.870 -0.185 0.000 1.074 598 L CA 1.813 56.505 54.840 -0.245 0.000 0.745 598 L CB -0.653 41.222 42.059 -0.307 0.000 0.898 598 L HN 0.202 nan 8.230 nan 0.000 0.433 599 Q N -1.118 118.602 119.800 -0.133 0.000 2.096 599 Q HA -0.288 4.050 4.340 -0.003 0.000 0.204 599 Q C 2.314 178.323 176.000 0.015 0.000 0.982 599 Q CA 2.167 57.955 55.803 -0.025 0.000 0.850 599 Q CB -0.256 28.501 28.738 0.031 0.000 0.901 599 Q HN 0.654 nan 8.270 nan 0.000 0.422 600 Q N -0.501 119.294 119.800 -0.009 0.000 2.016 600 Q HA -0.208 4.130 4.340 -0.003 0.000 0.200 600 Q C 2.072 178.077 176.000 0.009 0.000 0.978 600 Q CA 1.360 57.170 55.803 0.012 0.000 0.833 600 Q CB 0.003 28.741 28.738 0.000 0.000 0.895 600 Q HN 0.477 nan 8.270 nan 0.000 0.427 601 Q N 0.204 119.983 119.800 -0.034 0.000 2.226 601 Q HA -0.088 4.251 4.340 -0.003 0.000 0.204 601 Q C 2.250 178.237 176.000 -0.022 0.000 0.975 601 Q CA 0.804 56.582 55.803 -0.042 0.000 0.866 601 Q CB -0.043 28.641 28.738 -0.089 0.000 0.915 601 Q HN 0.454 nan 8.270 nan 0.000 0.440 602 L N 0.163 121.373 121.223 -0.021 0.000 2.201 602 L HA -0.167 4.171 4.340 -0.003 0.000 0.212 602 L C 2.349 179.368 176.870 0.247 0.000 1.105 602 L CA 0.990 55.881 54.840 0.084 0.000 0.775 602 L CB -0.146 41.938 42.059 0.042 0.000 0.913 602 L HN 0.116 nan 8.230 nan 0.000 0.440 603 K N 0.092 120.599 120.400 0.179 0.000 2.031 603 K HA -0.103 4.216 4.320 -0.003 0.000 0.205 603 K C 1.540 178.216 176.600 0.127 0.000 1.049 603 K CA 1.008 57.406 56.287 0.185 0.000 0.939 603 K CB 0.123 32.704 32.500 0.135 0.000 0.717 603 K HN 0.243 nan 8.250 nan 0.000 0.438 604 E N 0.181 120.428 120.200 0.078 0.000 2.463 604 E HA -0.007 4.341 4.350 -0.003 0.000 0.191 604 E C 0.939 177.557 176.600 0.030 0.000 1.083 604 E CA 0.251 56.678 56.400 0.047 0.000 0.872 604 E CB 0.338 30.055 29.700 0.029 0.000 0.966 604 E HN 0.275 nan 8.360 nan 0.000 0.491 605 L N -0.962 120.285 121.223 0.041 0.000 2.746 605 L HA 0.090 4.429 4.340 -0.003 0.000 0.230 605 L C 0.608 177.474 176.870 -0.007 0.000 1.034 605 L CA 0.180 55.029 54.840 0.015 0.000 0.922 605 L CB 0.526 42.589 42.059 0.008 0.000 1.496 605 L HN -0.110 nan 8.230 nan 0.000 0.498 606 T N 2.314 116.878 114.554 0.017 0.000 2.769 606 T HA 0.462 4.810 4.350 -0.003 0.000 0.293 606 T C 0.081 174.566 174.700 -0.358 0.000 0.931 606 T CA -0.125 61.865 62.100 -0.183 0.000 1.139 606 T CB 1.108 69.834 68.868 -0.237 0.000 0.881 606 T HN 0.239 nan 8.240 nan 0.000 0.532 607 A N 5.409 127.997 122.820 -0.387 0.000 2.317 607 A HA 0.658 4.976 4.320 -0.003 0.000 0.327 607 A C -1.539 175.756 177.584 -0.481 0.000 1.178 607 A CA -1.969 49.878 52.037 -0.318 0.000 0.817 607 A CB 0.850 19.749 19.000 -0.168 0.000 1.189 607 A HN 0.456 nan 8.150 nan 0.000 0.489 608 P HA -0.185 nan 4.420 nan 0.000 0.216 608 P C 0.787 178.014 177.300 -0.121 0.000 1.150 608 P CA 1.693 64.688 63.100 -0.177 0.000 0.837 608 P CB 0.128 31.878 31.700 0.084 0.000 0.786 609 D N -0.502 119.837 120.400 -0.101 0.000 2.092 609 D HA -0.138 4.501 4.640 -0.003 0.000 0.193 609 D C 0.427 176.678 176.300 -0.082 0.000 0.994 609 D CA 0.894 54.853 54.000 -0.069 0.000 0.828 609 D CB -1.075 39.694 40.800 -0.052 0.000 0.963 609 D HN 0.169 nan 8.370 nan 0.000 0.450 610 E N 2.060 122.191 120.200 -0.115 0.000 2.760 610 E HA -0.070 4.278 4.350 -0.003 0.000 0.268 610 E C 0.194 176.743 176.600 -0.084 0.000 0.935 610 E CA 0.244 56.583 56.400 -0.101 0.000 0.960 610 E CB -0.133 29.491 29.700 -0.127 0.000 0.931 610 E HN 0.525 nan 8.360 nan 0.000 0.483 611 N N 1.234 119.902 118.700 -0.053 0.000 2.467 611 N HA 0.111 4.849 4.740 -0.003 0.000 0.262 611 N C 1.195 176.685 175.510 -0.034 0.000 1.234 611 N CA -0.590 52.438 53.050 -0.037 0.000 0.952 611 N CB 0.753 39.226 38.487 -0.023 0.000 1.158 611 N HN 0.404 nan 8.380 nan 0.000 0.463 612 I N -0.031 120.525 120.570 -0.023 0.000 2.182 612 I HA -0.270 3.898 4.170 -0.003 0.000 0.248 612 I C -0.791 175.334 176.117 0.014 0.000 1.073 612 I CA 1.623 62.918 61.300 -0.008 0.000 1.335 612 I CB -1.136 36.863 38.000 -0.002 0.000 1.031 612 I HN 0.603 nan 8.210 nan 0.000 0.420 613 P HA -0.097 nan 4.420 nan 0.000 0.221 613 P C 1.255 178.567 177.300 0.020 0.000 1.150 613 P CA 1.460 64.568 63.100 0.014 0.000 0.800 613 P CB 0.056 31.759 31.700 0.005 0.000 0.787 614 A N -0.695 122.130 122.820 0.009 0.000 2.072 614 A HA -0.054 4.264 4.320 -0.003 0.000 0.216 614 A C 2.051 179.652 177.584 0.029 0.000 1.156 614 A CA 1.031 53.072 52.037 0.007 0.000 0.701 614 A CB -0.640 18.350 19.000 -0.017 0.000 0.816 614 A HN 0.076 nan 8.150 nan 0.000 0.458 615 K N -0.342 120.087 120.400 0.047 0.000 2.103 615 K HA 0.074 4.393 4.320 -0.003 0.000 0.204 615 K C 1.593 178.383 176.600 0.317 0.000 1.052 615 K CA 1.051 57.426 56.287 0.147 0.000 0.945 615 K CB -0.223 32.302 32.500 0.042 0.000 0.722 615 K HN 0.501 nan 8.250 nan 0.000 0.443 616 I N 1.536 122.226 120.570 0.200 0.000 2.286 616 I HA -0.272 3.897 4.170 -0.003 0.000 0.248 616 I C 2.287 178.463 176.117 0.099 0.000 1.115 616 I CA 0.733 62.114 61.300 0.135 0.000 1.392 616 I CB -0.166 37.869 38.000 0.058 0.000 1.065 616 I HN 0.225 nan 8.210 nan 0.000 0.418 617 L N -0.213 121.054 121.223 0.073 0.000 2.083 617 L HA -0.180 4.158 4.340 -0.003 0.000 0.209 617 L C 2.435 179.327 176.870 0.036 0.000 1.083 617 L CA 1.874 56.739 54.840 0.041 0.000 0.752 617 L CB -0.553 41.520 42.059 0.022 0.000 0.899 617 L HN 0.174 nan 8.230 nan 0.000 0.433 618 S N -1.148 114.590 115.700 0.063 0.000 2.368 618 S HA -0.221 4.247 4.470 -0.003 0.000 0.224 618 S C 1.807 176.396 174.600 -0.019 0.000 1.029 618 S CA 1.231 59.456 58.200 0.042 0.000 0.988 618 S CB -0.383 62.872 63.200 0.091 0.000 0.838 618 S HN 0.656 nan 8.310 nan 0.000 0.462 619 Y N 2.518 122.711 120.300 -0.177 0.000 2.114 619 Y HA -0.167 4.381 4.550 -0.003 0.000 0.284 619 Y C 1.845 177.577 175.900 -0.280 0.000 1.143 619 Y CA 2.174 60.007 58.100 -0.445 0.000 1.135 619 Y CB -0.630 37.389 38.460 -0.735 0.000 0.980 619 Y HN 0.354 nan 8.280 nan 0.000 0.499 620 N N -0.395 118.324 118.700 0.030 0.000 2.289 620 N HA -0.148 4.591 4.740 -0.003 0.000 0.184 620 N C 1.725 177.180 175.510 -0.091 0.000 1.016 620 N CA 0.935 53.982 53.050 -0.005 0.000 0.872 620 N CB -0.132 38.382 38.487 0.045 0.000 0.973 620 N HN 0.306 nan 8.380 nan 0.000 0.433 621 R N 0.454 120.899 120.500 -0.092 0.000 2.148 621 R HA 0.061 4.399 4.340 -0.003 0.000 0.223 621 R C 2.109 178.328 176.300 -0.135 0.000 1.088 621 R CA 0.889 56.936 56.100 -0.087 0.000 0.985 621 R CB -0.153 30.112 30.300 -0.058 0.000 0.880 621 R HN 0.242 nan 8.270 nan 0.000 0.451 622 A N 1.316 124.001 122.820 -0.224 0.000 1.854 622 A HA -0.197 4.121 4.320 -0.003 0.000 0.214 622 A C 1.879 179.288 177.584 -0.291 0.000 1.192 622 A CA 1.576 53.444 52.037 -0.283 0.000 0.611 622 A CB -0.720 18.017 19.000 -0.439 0.000 0.832 622 A HN 0.363 nan 8.150 nan 0.000 0.442 623 N N -1.015 117.462 118.700 -0.371 0.000 2.104 623 N HA -0.196 4.542 4.740 -0.003 0.000 0.190 623 N C 2.002 177.434 175.510 -0.130 0.000 1.024 623 N CA 1.414 54.304 53.050 -0.266 0.000 0.853 623 N CB -0.127 38.224 38.487 -0.226 0.000 1.008 623 N HN 0.451 nan 8.380 nan 0.000 0.424 624 R N -0.182 120.254 120.500 -0.107 0.000 2.096 624 R HA -0.066 4.273 4.340 -0.003 0.000 0.235 624 R C 2.114 178.378 176.300 -0.060 0.000 1.127 624 R CA 1.318 57.381 56.100 -0.060 0.000 0.968 624 R CB -0.184 30.086 30.300 -0.050 0.000 0.861 624 R HN 0.267 nan 8.270 nan 0.000 0.440 625 A N -0.046 122.726 122.820 -0.081 0.000 1.898 625 A HA -0.095 4.223 4.320 -0.003 0.000 0.216 625 A C 2.215 179.758 177.584 -0.070 0.000 1.181 625 A CA 1.314 53.309 52.037 -0.069 0.000 0.620 625 A CB -0.393 18.562 19.000 -0.075 0.000 0.819 625 A HN 0.155 nan 8.150 nan 0.000 0.442 626 V N 0.001 119.862 119.914 -0.088 0.000 2.295 626 V HA -0.254 3.864 4.120 -0.003 0.000 0.246 626 V C 3.057 179.103 176.094 -0.080 0.000 1.049 626 V CA 1.925 64.176 62.300 -0.083 0.000 1.024 626 V CB -1.346 30.422 31.823 -0.092 0.000 0.648 626 V HN 0.604 nan 8.190 nan 0.000 0.447 627 A N 0.372 123.160 122.820 -0.052 0.000 1.908 627 A HA -0.190 4.129 4.320 -0.003 0.000 0.218 627 A C 2.124 179.658 177.584 -0.084 0.000 1.181 627 A CA 2.176 54.192 52.037 -0.035 0.000 0.627 627 A CB -0.603 18.419 19.000 0.036 0.000 0.818 627 A HN 0.588 nan 8.150 nan 0.000 0.445 628 I N -0.714 119.822 120.570 -0.056 0.000 2.546 628 I HA -0.131 4.038 4.170 -0.003 0.000 0.255 628 I C 2.320 178.406 176.117 -0.051 0.000 1.163 628 I CA 0.553 61.825 61.300 -0.047 0.000 1.457 628 I CB -0.303 37.676 38.000 -0.035 0.000 1.092 628 I HN 0.292 nan 8.210 nan 0.000 0.434 629 L N 0.258 121.445 121.223 -0.059 0.000 2.109 629 L HA -0.125 4.213 4.340 -0.003 0.000 0.207 629 L C 1.873 178.706 176.870 -0.063 0.000 1.086 629 L CA 1.581 56.400 54.840 -0.036 0.000 0.760 629 L CB -0.140 41.903 42.059 -0.028 0.000 0.910 629 L HN 0.371 nan 8.230 nan 0.000 0.437 630 C N 0.551 119.745 119.300 -0.176 0.000 2.613 630 C HA 0.101 4.559 4.460 -0.003 0.000 0.273 630 C C 1.343 176.087 174.990 -0.410 0.000 1.304 630 C CA -0.321 58.507 59.018 -0.316 0.000 1.702 630 C CB -2.223 25.244 27.740 -0.456 0.000 1.792 630 C HN 0.664 nan 8.230 nan 0.000 0.588 631 N N 1.159 119.743 118.700 -0.193 0.000 2.705 631 N HA -0.215 4.523 4.740 -0.003 0.000 0.255 631 N C -0.672 174.828 175.510 -0.017 0.000 1.008 631 N CA 0.246 53.264 53.050 -0.053 0.000 0.742 631 N CB -1.048 37.505 38.487 0.109 0.000 0.906 631 N HN 0.745 nan 8.380 nan 0.000 0.541 632 H N 1.023 120.110 119.070 0.028 0.000 2.820 632 H HA 0.157 4.711 4.556 -0.003 0.000 0.248 632 H C 0.368 175.702 175.328 0.011 0.000 1.714 632 H CA -0.550 55.510 56.048 0.019 0.000 1.334 632 H CB 0.527 30.300 29.762 0.019 0.000 1.693 632 H HN 0.307 nan 8.280 nan 0.000 0.548 633 Q N 1.737 121.608 119.800 0.118 0.000 2.631 633 Q HA 0.349 4.687 4.340 -0.003 0.000 0.210 633 Q C 0.206 176.235 176.000 0.048 0.000 1.094 633 Q CA -0.099 55.740 55.803 0.060 0.000 1.055 633 Q CB 1.028 29.788 28.738 0.035 0.000 1.261 633 Q HN 0.528 nan 8.270 nan 0.000 0.615 634 R N -1.133 119.382 120.500 0.025 0.000 2.629 634 R HA 0.453 4.791 4.340 -0.003 0.000 0.266 634 R C -1.796 174.508 176.300 0.006 0.000 1.051 634 R CA -0.440 55.669 56.100 0.015 0.000 0.895 634 R CB 1.954 32.263 30.300 0.014 0.000 1.246 634 R HN 0.706 nan 8.270 nan 0.000 0.459 635 A N 3.727 126.549 122.820 0.003 0.000 2.301 635 A HA 0.553 4.872 4.320 -0.003 0.000 0.298 635 A C -2.235 175.347 177.584 -0.003 0.000 1.185 635 A CA -1.430 50.607 52.037 -0.001 0.000 0.830 635 A CB 0.288 19.289 19.000 0.001 0.000 1.112 635 A HN 0.304 nan 8.150 nan 0.000 0.508 636 P HA 0.174 nan 4.420 nan 0.000 0.261 636 P C -2.359 174.937 177.300 -0.007 0.000 1.183 636 P CA -0.246 62.850 63.100 -0.007 0.000 0.761 636 P CB -0.305 31.389 31.700 -0.010 0.000 0.785 637 P HA -0.065 nan 4.420 nan 0.000 0.256 637 P C -0.014 177.280 177.300 -0.009 0.000 1.173 637 P CA 0.220 63.316 63.100 -0.007 0.000 0.768 637 P CB 0.151 31.847 31.700 -0.007 0.000 0.758 638 K N 4.410 124.804 120.400 -0.011 0.000 3.048 638 K HA -0.176 4.142 4.320 -0.003 0.000 0.228 638 K C 1.321 177.912 176.600 -0.015 0.000 1.047 638 K CA 1.731 58.009 56.287 -0.014 0.000 1.305 638 K CB -1.969 30.520 32.500 -0.017 0.000 1.359 638 K HN 0.824 nan 8.250 nan 0.000 0.392 639 T N -1.659 112.887 114.554 -0.014 0.000 8.413 639 T HA -0.303 4.045 4.350 -0.003 0.000 0.334 639 T C 1.219 175.911 174.700 -0.013 0.000 1.928 639 T CA 2.171 64.262 62.100 -0.014 0.000 2.815 639 T CB -2.540 66.319 68.868 -0.016 0.000 2.611 639 T HN 0.728 nan 8.240 nan 0.000 1.239 640 F N 1.170 121.113 119.950 -0.012 0.000 2.802 640 F HA 0.453 4.978 4.527 -0.003 0.000 0.302 640 F C 1.552 177.346 175.800 -0.010 0.000 1.211 640 F CA 0.941 58.934 58.000 -0.011 0.000 1.431 640 F CB -0.085 38.909 39.000 -0.011 0.000 1.114 640 F HN 0.637 nan 8.300 nan 0.000 0.567 641 E N 0.604 120.798 120.200 -0.010 0.000 2.301 641 E HA 0.027 4.376 4.350 -0.003 0.000 0.195 641 E C 0.708 177.302 176.600 -0.009 0.000 1.171 641 E CA 0.103 56.498 56.400 -0.009 0.000 1.142 641 E CB -0.268 29.426 29.700 -0.010 0.000 1.218 641 E HN 0.710 nan 8.360 nan 0.000 0.448 642 K N -0.490 119.905 120.400 -0.009 0.000 2.438 642 K HA 0.085 4.403 4.320 -0.003 0.000 0.205 642 K C 1.354 177.949 176.600 -0.008 0.000 1.033 642 K CA 0.101 56.383 56.287 -0.009 0.000 1.089 642 K CB 0.803 33.297 32.500 -0.009 0.000 0.857 642 K HN -0.015 nan 8.250 nan 0.000 0.522 643 S N -0.184 115.512 115.700 -0.008 0.000 2.528 643 S HA -0.006 4.463 4.470 -0.003 0.000 0.219 643 S C 1.777 176.373 174.600 -0.006 0.000 0.985 643 S CA 0.214 58.410 58.200 -0.007 0.000 0.914 643 S CB 0.046 63.242 63.200 -0.006 0.000 0.776 643 S HN 0.063 nan 8.310 nan 0.000 0.526 644 M N 1.482 121.078 119.600 -0.007 0.000 2.334 644 M HA 0.391 4.869 4.480 -0.003 0.000 0.266 644 M C 1.953 178.249 176.300 -0.006 0.000 1.082 644 M CA 1.282 56.578 55.300 -0.006 0.000 1.141 644 M CB -0.761 31.834 32.600 -0.007 0.000 1.380 644 M HN 0.294 nan 8.290 nan 0.000 0.440 645 M N -0.727 118.869 119.600 -0.007 0.000 2.254 645 M HA -0.096 4.382 4.480 -0.003 0.000 0.265 645 M C 0.739 177.036 176.300 -0.006 0.000 1.066 645 M CA 1.034 56.330 55.300 -0.006 0.000 1.123 645 M CB -0.381 32.215 32.600 -0.007 0.000 1.388 645 M HN 0.146 nan 8.290 nan 0.000 0.425 646 N N -0.005 118.692 118.700 -0.006 0.000 2.383 646 N HA 0.131 4.870 4.740 -0.003 0.000 0.192 646 N C 1.105 176.612 175.510 -0.004 0.000 1.141 646 N CA 0.553 53.599 53.050 -0.005 0.000 0.851 646 N CB 0.290 38.774 38.487 -0.005 0.000 0.976 646 N HN 0.326 nan 8.380 nan 0.000 0.465 647 L N -0.788 120.432 121.223 -0.005 0.000 2.685 647 L HA 0.191 4.530 4.340 -0.003 0.000 0.235 647 L C 1.693 178.560 176.870 -0.004 0.000 1.070 647 L CA 0.222 55.059 54.840 -0.004 0.000 0.888 647 L CB 0.336 42.392 42.059 -0.004 0.000 1.203 647 L HN 0.026 nan 8.230 nan 0.000 0.499 648 Q N -0.143 119.654 119.800 -0.005 0.000 2.187 648 Q HA -0.100 4.238 4.340 -0.003 0.000 0.199 648 Q C 1.998 177.995 176.000 -0.005 0.000 0.957 648 Q CA 1.915 57.715 55.803 -0.005 0.000 0.857 648 Q CB 0.098 28.832 28.738 -0.006 0.000 0.929 648 Q HN 0.544 nan 8.270 nan 0.000 0.453 649 T N -2.085 112.466 114.554 -0.005 0.000 3.035 649 T HA 0.013 4.362 4.350 -0.003 0.000 0.268 649 T C 1.542 176.240 174.700 -0.004 0.000 1.109 649 T CA 0.675 62.773 62.100 -0.004 0.000 1.119 649 T CB 0.083 68.949 68.868 -0.004 0.000 0.900 649 T HN 0.168 nan 8.240 nan 0.000 0.503 650 K N 0.391 120.789 120.400 -0.004 0.000 2.262 650 K HA 0.320 4.639 4.320 -0.003 0.000 0.200 650 K C 2.003 178.601 176.600 -0.003 0.000 1.049 650 K CA 0.456 56.742 56.287 -0.003 0.000 0.979 650 K CB -0.026 32.472 32.500 -0.003 0.000 0.773 650 K HN 0.341 nan 8.250 nan 0.000 0.474 651 I N 1.287 121.855 120.570 -0.004 0.000 2.333 651 I HA -0.186 3.982 4.170 -0.003 0.000 0.246 651 I C 1.299 177.413 176.117 -0.004 0.000 1.106 651 I CA 1.063 62.360 61.300 -0.004 0.000 1.411 651 I CB -0.015 37.982 38.000 -0.004 0.000 1.082 651 I HN 0.027 nan 8.210 nan 0.000 0.420 652 D N 0.971 121.368 120.400 -0.004 0.000 2.310 652 D HA -0.070 4.569 4.640 -0.003 0.000 0.212 652 D C 2.057 178.354 176.300 -0.004 0.000 0.965 652 D CA 0.998 54.995 54.000 -0.004 0.000 0.879 652 D CB 0.073 40.870 40.800 -0.004 0.000 0.921 652 D HN 0.320 nan 8.370 nan 0.000 0.510 653 A N 0.096 122.914 122.820 -0.003 0.000 2.021 653 A HA -0.040 4.278 4.320 -0.003 0.000 0.216 653 A C 2.037 179.619 177.584 -0.003 0.000 1.163 653 A CA 0.898 52.933 52.037 -0.003 0.000 0.676 653 A CB -0.044 18.954 19.000 -0.003 0.000 0.818 653 A HN -0.001 nan 8.150 nan 0.000 0.453 654 K N 0.569 120.967 120.400 -0.003 0.000 2.305 654 K HA 0.073 4.391 4.320 -0.003 0.000 0.199 654 K C 1.558 178.156 176.600 -0.003 0.000 1.047 654 K CA 1.176 57.461 56.287 -0.003 0.000 0.976 654 K CB -0.177 32.321 32.500 -0.003 0.000 0.765 654 K HN 0.403 nan 8.250 nan 0.000 0.474 655 K N 0.269 120.667 120.400 -0.004 0.000 2.365 655 K HA -0.053 4.265 4.320 -0.003 0.000 0.199 655 K C 1.326 177.924 176.600 -0.004 0.000 1.045 655 K CA 0.877 57.162 56.287 -0.004 0.000 0.962 655 K CB 0.202 32.699 32.500 -0.004 0.000 0.759 655 K HN 0.154 nan 8.250 nan 0.000 0.469 656 E N 0.849 121.047 120.200 -0.003 0.000 2.075 656 E HA -0.103 4.245 4.350 -0.003 0.000 0.190 656 E C 1.916 178.514 176.600 -0.003 0.000 0.969 656 E CA 0.845 57.243 56.400 -0.003 0.000 0.815 656 E CB -0.086 29.612 29.700 -0.003 0.000 0.776 656 E HN 0.342 nan 8.360 nan 0.000 0.457 657 Q N 0.407 120.205 119.800 -0.003 0.000 2.234 657 Q HA -0.138 4.201 4.340 -0.003 0.000 0.206 657 Q C 2.104 178.103 176.000 -0.003 0.000 0.980 657 Q CA 0.909 56.711 55.803 -0.003 0.000 0.869 657 Q CB -0.054 28.683 28.738 -0.002 0.000 0.912 657 Q HN 0.087 nan 8.270 nan 0.000 0.436 658 L N -0.367 120.854 121.223 -0.003 0.000 2.253 658 L HA 0.162 4.501 4.340 -0.003 0.000 0.205 658 L C 2.054 178.922 176.870 -0.003 0.000 1.078 658 L CA 1.325 56.163 54.840 -0.003 0.000 0.805 658 L CB -0.456 41.600 42.059 -0.004 0.000 0.963 658 L HN 0.029 nan 8.230 nan 0.000 0.459 659 A N -0.679 122.139 122.820 -0.003 0.000 2.070 659 A HA -0.190 4.129 4.320 -0.003 0.000 0.220 659 A C 1.737 179.320 177.584 -0.003 0.000 1.159 659 A CA 1.902 53.938 52.037 -0.003 0.000 0.656 659 A CB -0.658 18.340 19.000 -0.003 0.000 0.800 659 A HN 0.527 nan 8.150 nan 0.000 0.453 660 D N -0.488 119.910 120.400 -0.003 0.000 2.249 660 D HA 0.166 4.805 4.640 -0.003 0.000 0.205 660 D C 2.002 178.301 176.300 -0.002 0.000 0.962 660 D CA 1.103 55.102 54.000 -0.002 0.000 0.860 660 D CB -0.181 40.618 40.800 -0.002 0.000 0.955 660 D HN 0.411 nan 8.370 nan 0.000 0.505 661 A N 0.469 123.287 122.820 -0.002 0.000 2.067 661 A HA -0.040 4.279 4.320 -0.003 0.000 0.217 661 A C 2.059 179.641 177.584 -0.003 0.000 1.156 661 A CA 0.578 52.613 52.037 -0.002 0.000 0.683 661 A CB -0.030 18.968 19.000 -0.003 0.000 0.808 661 A HN -0.025 nan 8.150 nan 0.000 0.455 662 R N -0.033 120.465 120.500 -0.003 0.000 2.075 662 R HA 0.038 4.376 4.340 -0.003 0.000 0.226 662 R C 1.790 178.089 176.300 -0.003 0.000 1.114 662 R CA 1.096 57.195 56.100 -0.003 0.000 0.972 662 R CB -0.342 29.956 30.300 -0.003 0.000 0.869 662 R HN 0.501 nan 8.270 nan 0.000 0.437 663 R N 0.386 120.884 120.500 -0.002 0.000 2.299 663 R HA -0.011 4.328 4.340 -0.003 0.000 0.197 663 R C 1.393 177.692 176.300 -0.002 0.000 0.971 663 R CA 0.410 56.509 56.100 -0.002 0.000 1.030 663 R CB 0.061 30.360 30.300 -0.002 0.000 0.932 663 R HN 0.174 nan 8.270 nan 0.000 0.477 664 D N 0.513 120.912 120.400 -0.002 0.000 2.216 664 D HA -0.068 4.570 4.640 -0.003 0.000 0.208 664 D C 1.658 177.957 176.300 -0.002 0.000 0.960 664 D CA 0.548 54.546 54.000 -0.002 0.000 0.861 664 D CB 0.388 41.187 40.800 -0.002 0.000 0.985 664 D HN 0.071 nan 8.370 nan 0.000 0.493 665 L N 1.349 122.571 121.223 -0.002 0.000 2.156 665 L HA -0.004 4.334 4.340 -0.003 0.000 0.208 665 L C 2.188 179.057 176.870 -0.002 0.000 1.095 665 L CA 1.496 56.335 54.840 -0.002 0.000 0.770 665 L CB -0.406 41.651 42.059 -0.002 0.000 0.914 665 L HN -0.159 nan 8.230 nan 0.000 0.439 666 K N -1.042 119.357 120.400 -0.002 0.000 2.148 666 K HA -0.112 4.207 4.320 -0.003 0.000 0.204 666 K C 2.090 178.689 176.600 -0.002 0.000 1.050 666 K CA 1.294 57.580 56.287 -0.002 0.000 0.942 666 K CB -0.022 32.477 32.500 -0.002 0.000 0.724 666 K HN 0.547 nan 8.250 nan 0.000 0.446 667 S N -0.601 115.098 115.700 -0.002 0.000 2.478 667 S HA 0.093 4.562 4.470 -0.003 0.000 0.222 667 S C 2.041 176.640 174.600 -0.001 0.000 1.008 667 S CA 0.370 58.569 58.200 -0.002 0.000 0.928 667 S CB 0.296 63.495 63.200 -0.002 0.000 0.781 667 S HN 0.305 nan 8.310 nan 0.000 0.518 668 A N 2.083 124.902 122.820 -0.002 0.000 2.014 668 A HA 0.103 4.421 4.320 -0.003 0.000 0.218 668 A C 2.198 179.781 177.584 -0.001 0.000 1.163 668 A CA 1.112 53.148 52.037 -0.001 0.000 0.652 668 A CB -0.400 18.599 19.000 -0.002 0.000 0.808 668 A HN 0.553 nan 8.150 nan 0.000 0.449 669 K N -0.429 119.970 120.400 -0.002 0.000 2.167 669 K HA 0.129 4.448 4.320 -0.003 0.000 0.203 669 K C 1.926 178.525 176.600 -0.001 0.000 1.052 669 K CA 0.782 57.068 56.287 -0.002 0.000 0.956 669 K CB -0.131 32.368 32.500 -0.002 0.000 0.735 669 K HN 0.391 nan 8.250 nan 0.000 0.451 670 A N 0.830 123.649 122.820 -0.001 0.000 2.206 670 A HA -0.114 4.205 4.320 -0.003 0.000 0.211 670 A C 1.244 178.827 177.584 -0.001 0.000 1.158 670 A CA 1.381 53.417 52.037 -0.001 0.000 0.761 670 A CB -0.088 18.911 19.000 -0.001 0.000 0.801 670 A HN 0.200 nan 8.150 nan 0.000 0.473 671 D N -1.949 118.450 120.400 -0.001 0.000 2.454 671 D HA 0.326 4.964 4.640 -0.003 0.000 0.219 671 D C 1.820 178.119 176.300 -0.001 0.000 1.081 671 D CA 0.740 54.740 54.000 -0.001 0.000 0.867 671 D CB 0.180 40.979 40.800 -0.001 0.000 1.054 671 D HN 0.232 nan 8.370 nan 0.000 0.500 672 A N 0.288 123.107 122.820 -0.001 0.000 2.067 672 A HA -0.035 4.284 4.320 -0.003 0.000 0.217 672 A C 1.965 179.549 177.584 -0.001 0.000 1.156 672 A CA 0.790 52.826 52.037 -0.001 0.000 0.683 672 A CB -0.109 18.891 19.000 -0.001 0.000 0.808 672 A HN -0.040 nan 8.150 nan 0.000 0.455 673 K N 0.123 120.522 120.400 -0.001 0.000 2.005 673 K HA 0.012 4.330 4.320 -0.003 0.000 0.206 673 K C 0.890 177.489 176.600 -0.001 0.000 1.044 673 K CA 1.281 57.567 56.287 -0.001 0.000 0.942 673 K CB -0.950 31.549 32.500 -0.001 0.000 0.727 673 K HN 0.425 nan 8.250 nan 0.000 0.439 674 V N 0.495 120.408 119.914 -0.001 0.000 2.405 674 V HA 0.300 4.419 4.120 -0.003 0.000 0.264 674 V C 0.400 176.494 176.094 -0.001 0.000 1.048 674 V CA -0.372 61.928 62.300 -0.001 0.000 0.966 674 V CB 0.175 31.997 31.823 -0.001 0.000 1.015 674 V HN 0.479 nan 8.190 nan 0.000 0.477 675 M N 2.200 121.800 119.600 -0.001 0.000 3.165 675 M HA -0.104 4.374 4.480 -0.003 0.000 0.177 675 M C -0.002 176.298 176.300 -0.001 0.000 1.252 675 M CA 0.317 55.617 55.300 -0.001 0.000 0.804 675 M CB -0.414 32.185 32.600 -0.001 0.000 1.290 675 M HN 1.019 nan 8.290 nan 0.000 0.698 676 K N 3.066 123.465 120.400 -0.001 0.000 2.378 676 K HA 0.415 4.733 4.320 -0.003 0.000 0.288 676 K C -0.575 176.024 176.600 -0.001 0.000 1.057 676 K CA 0.705 56.991 56.287 -0.001 0.000 0.971 676 K CB 0.462 32.962 32.500 -0.001 0.000 0.975 676 K HN 0.530 nan 8.250 nan 0.000 0.475 677 D N 2.060 122.459 120.400 -0.001 0.000 2.615 677 D HA 0.329 4.968 4.640 -0.003 0.000 0.267 677 D C -0.465 175.835 176.300 -0.001 0.000 1.236 677 D CA -0.901 53.099 54.000 -0.001 0.000 0.839 677 D CB 0.848 41.647 40.800 -0.001 0.000 1.380 677 D HN 0.215 nan 8.370 nan 0.000 0.433 678 A N -0.314 122.505 122.820 -0.001 0.000 2.258 678 A HA -0.021 4.298 4.320 -0.003 0.000 0.206 678 A C 1.432 179.016 177.584 -0.001 0.000 1.222 678 A CA 0.567 52.604 52.037 -0.001 0.000 0.822 678 A CB -0.504 18.495 19.000 -0.001 0.000 0.804 678 A HN 0.350 nan 8.150 nan 0.000 0.483 679 K N -1.263 119.136 120.400 -0.001 0.000 2.399 679 K HA 0.048 4.367 4.320 -0.003 0.000 0.196 679 K C 1.296 177.895 176.600 -0.001 0.000 1.117 679 K CA 1.462 57.748 56.287 -0.001 0.000 0.965 679 K CB 0.296 32.796 32.500 -0.001 0.000 0.983 679 K HN 0.486 nan 8.250 nan 0.000 0.531 680 T N -0.014 114.540 114.554 -0.001 0.000 3.031 680 T HA 0.057 4.406 4.350 -0.003 0.000 0.254 680 T C 1.806 176.505 174.700 -0.001 0.000 1.060 680 T CA 0.506 62.605 62.100 -0.001 0.000 1.135 680 T CB 0.364 69.231 68.868 -0.001 0.000 0.896 680 T HN 0.118 nan 8.240 nan 0.000 0.472 681 K N 1.253 121.652 120.400 -0.001 0.000 2.062 681 K HA 0.019 4.338 4.320 -0.003 0.000 0.205 681 K C 1.837 178.437 176.600 -0.001 0.000 1.051 681 K CA 0.770 57.057 56.287 -0.001 0.000 0.941 681 K CB 0.114 32.613 32.500 -0.001 0.000 0.719 681 K HN -0.096 nan 8.250 nan 0.000 0.440 682 K N 0.818 121.217 120.400 -0.001 0.000 2.555 682 K HA 0.011 4.330 4.320 -0.003 0.000 0.193 682 K C 1.446 178.045 176.600 -0.001 0.000 1.032 682 K CA 0.349 56.636 56.287 -0.001 0.000 1.004 682 K CB 0.448 32.947 32.500 -0.001 0.000 0.804 682 K HN 0.074 nan 8.250 nan 0.000 0.496 683 V N -0.232 119.682 119.914 -0.001 0.000 3.085 683 V HA -0.062 4.056 4.120 -0.003 0.000 0.245 683 V C 1.841 177.934 176.094 -0.001 0.000 1.114 683 V CA 0.536 62.835 62.300 -0.001 0.000 1.108 683 V CB 0.482 32.305 31.823 -0.001 0.000 0.798 683 V HN -0.116 nan 8.190 nan 0.000 0.471 684 V N 0.458 120.371 119.914 -0.001 0.000 3.141 684 V HA -0.086 4.032 4.120 -0.003 0.000 0.265 684 V C 2.334 178.427 176.094 -0.002 0.000 1.126 684 V CA 1.583 63.882 62.300 -0.002 0.000 1.141 684 V CB -0.309 31.513 31.823 -0.002 0.000 0.743 684 V HN 0.569 nan 8.190 nan 0.000 0.492 685 E N 1.408 121.607 120.200 -0.002 0.000 2.075 685 E HA -0.124 4.225 4.350 -0.003 0.000 0.190 685 E C 2.376 178.975 176.600 -0.002 0.000 0.969 685 E CA 1.424 57.823 56.400 -0.002 0.000 0.815 685 E CB -0.028 29.671 29.700 -0.002 0.000 0.776 685 E HN 0.652 nan 8.360 nan 0.000 0.457 686 S N 0.090 115.789 115.700 -0.002 0.000 2.507 686 S HA 0.005 4.473 4.470 -0.003 0.000 0.235 686 S C 1.488 176.087 174.600 -0.002 0.000 0.988 686 S CA 0.494 58.693 58.200 -0.002 0.000 0.944 686 S CB 0.032 63.231 63.200 -0.001 0.000 0.762 686 S HN 0.028 nan 8.310 nan 0.000 0.526 687 K N 0.701 121.100 120.400 -0.002 0.000 2.353 687 K HA 0.338 4.657 4.320 -0.003 0.000 0.195 687 K C 1.541 178.139 176.600 -0.002 0.000 1.031 687 K CA 0.160 56.446 56.287 -0.002 0.000 1.079 687 K CB 0.112 32.611 32.500 -0.002 0.000 0.857 687 K HN 0.399 nan 8.250 nan 0.000 0.535 688 K N 0.587 120.986 120.400 -0.002 0.000 2.214 688 K HA 0.095 4.413 4.320 -0.003 0.000 0.201 688 K C 1.619 178.218 176.600 -0.003 0.000 1.049 688 K CA 0.313 56.598 56.287 -0.003 0.000 0.978 688 K CB 0.406 32.904 32.500 -0.003 0.000 0.842 688 K HN -0.199 nan 8.250 nan 0.000 0.474 689 K N 0.488 120.886 120.400 -0.003 0.000 2.365 689 K HA 0.015 4.333 4.320 -0.003 0.000 0.199 689 K C 1.595 178.194 176.600 -0.003 0.000 1.045 689 K CA 0.626 56.912 56.287 -0.003 0.000 0.962 689 K CB 0.307 32.806 32.500 -0.002 0.000 0.759 689 K HN 0.126 nan 8.250 nan 0.000 0.469 690 A N 0.227 123.045 122.820 -0.003 0.000 1.984 690 A HA -0.015 4.304 4.320 -0.003 0.000 0.214 690 A C 2.210 179.792 177.584 -0.003 0.000 1.173 690 A CA 0.523 52.559 52.037 -0.002 0.000 0.673 690 A CB -0.056 18.942 19.000 -0.002 0.000 0.830 690 A HN 0.036 nan 8.150 nan 0.000 0.453 691 V N 0.045 119.957 119.914 -0.003 0.000 2.548 691 V HA -0.244 3.874 4.120 -0.003 0.000 0.249 691 V C 2.531 178.623 176.094 -0.004 0.000 1.055 691 V CA 2.001 64.299 62.300 -0.003 0.000 1.065 691 V CB -0.712 31.109 31.823 -0.003 0.000 0.681 691 V HN 0.604 nan 8.190 nan 0.000 0.462 692 Q N -0.349 119.448 119.800 -0.004 0.000 2.083 692 Q HA -0.119 4.220 4.340 -0.003 0.000 0.198 692 Q C 2.477 178.474 176.000 -0.005 0.000 0.969 692 Q CA 1.205 57.005 55.803 -0.005 0.000 0.838 692 Q CB -0.144 28.591 28.738 -0.005 0.000 0.900 692 Q HN 0.548 nan 8.270 nan 0.000 0.436 693 R N 0.157 120.655 120.500 -0.004 0.000 2.152 693 R HA -0.071 4.268 4.340 -0.003 0.000 0.232 693 R C 2.014 178.312 176.300 -0.004 0.000 1.117 693 R CA 0.808 56.906 56.100 -0.004 0.000 0.981 693 R CB -0.048 30.251 30.300 -0.003 0.000 0.870 693 R HN 0.233 nan 8.270 nan 0.000 0.451 694 L N -0.530 120.691 121.223 -0.004 0.000 2.307 694 L HA -0.011 4.327 4.340 -0.003 0.000 0.211 694 L C 2.209 179.076 176.870 -0.004 0.000 1.099 694 L CA 0.666 55.504 54.840 -0.004 0.000 0.816 694 L CB -0.053 42.004 42.059 -0.003 0.000 0.952 694 L HN 0.110 nan 8.230 nan 0.000 0.455 695 E N 0.542 120.739 120.200 -0.005 0.000 2.047 695 E HA -0.212 4.136 4.350 -0.003 0.000 0.191 695 E C 1.981 178.577 176.600 -0.006 0.000 0.987 695 E CA 1.071 57.468 56.400 -0.006 0.000 0.799 695 E CB 0.179 29.875 29.700 -0.006 0.000 0.752 695 E HN 0.367 nan 8.360 nan 0.000 0.449 696 E N -0.056 120.140 120.200 -0.006 0.000 2.204 696 E HA -0.203 4.146 4.350 -0.003 0.000 0.194 696 E C 2.094 178.690 176.600 -0.006 0.000 0.989 696 E CA 0.756 57.152 56.400 -0.007 0.000 0.824 696 E CB 0.060 29.756 29.700 -0.007 0.000 0.756 696 E HN 0.357 nan 8.360 nan 0.000 0.477 697 Q N 0.055 119.852 119.800 -0.005 0.000 2.137 697 Q HA -0.097 4.241 4.340 -0.003 0.000 0.198 697 Q C 2.204 178.202 176.000 -0.004 0.000 0.960 697 Q CA 0.502 56.303 55.803 -0.004 0.000 0.847 697 Q CB 0.061 28.797 28.738 -0.003 0.000 0.915 697 Q HN 0.166 nan 8.270 nan 0.000 0.448 698 L N -0.008 121.212 121.223 -0.005 0.000 2.093 698 L HA -0.144 4.195 4.340 -0.003 0.000 0.208 698 L C 1.999 178.866 176.870 -0.005 0.000 1.085 698 L CA 1.527 56.365 54.840 -0.005 0.000 0.755 698 L CB -0.179 41.877 42.059 -0.005 0.000 0.904 698 L HN 0.188 nan 8.230 nan 0.000 0.435 699 M N -0.356 119.240 119.600 -0.006 0.000 2.086 699 M HA -0.218 4.260 4.480 -0.003 0.000 0.261 699 M C 2.283 178.580 176.300 -0.006 0.000 1.067 699 M CA 1.736 57.032 55.300 -0.007 0.000 1.116 699 M CB -0.587 32.008 32.600 -0.009 0.000 1.348 699 M HN 0.122 nan 8.290 nan 0.000 0.407 700 K N -0.164 120.233 120.400 -0.005 0.000 2.209 700 K HA -0.123 4.195 4.320 -0.003 0.000 0.204 700 K C 1.590 178.188 176.600 -0.002 0.000 1.048 700 K CA 1.010 57.296 56.287 -0.003 0.000 0.940 700 K CB -0.061 32.438 32.500 -0.002 0.000 0.729 700 K HN 0.342 nan 8.250 nan 0.000 0.451 701 L N -0.244 120.978 121.223 -0.003 0.000 2.253 701 L HA -0.021 4.317 4.340 -0.003 0.000 0.205 701 L C 2.015 178.883 176.870 -0.003 0.000 1.078 701 L CA 0.690 55.529 54.840 -0.003 0.000 0.805 701 L CB -0.191 41.866 42.059 -0.003 0.000 0.963 701 L HN 0.174 nan 8.230 nan 0.000 0.459 702 E N -0.150 120.047 120.200 -0.004 0.000 2.107 702 E HA -0.159 4.190 4.350 -0.003 0.000 0.191 702 E C 2.276 178.873 176.600 -0.004 0.000 0.982 702 E CA 0.803 57.200 56.400 -0.005 0.000 0.809 702 E CB 0.087 29.784 29.700 -0.006 0.000 0.756 702 E HN 0.157 nan 8.360 nan 0.000 0.459 703 V N 1.310 121.222 119.914 -0.004 0.000 2.427 703 V HA -0.250 3.868 4.120 -0.003 0.000 0.248 703 V C 2.050 178.144 176.094 0.000 0.000 1.051 703 V CA 1.731 64.029 62.300 -0.002 0.000 1.048 703 V CB -0.194 31.628 31.823 -0.002 0.000 0.666 703 V HN 0.254 nan 8.190 nan 0.000 0.456 704 Q N -1.169 118.631 119.800 0.000 0.000 2.378 704 Q HA 0.019 4.357 4.340 -0.003 0.000 0.205 704 Q C 2.096 178.096 176.000 -0.000 0.000 0.954 704 Q CA 1.086 56.890 55.803 0.001 0.000 0.901 704 Q CB -0.048 28.691 28.738 0.001 0.000 0.981 704 Q HN 0.696 nan 8.270 nan 0.000 0.483 705 A N -0.386 122.432 122.820 -0.002 0.000 2.095 705 A HA -0.013 4.306 4.320 -0.003 0.000 0.212 705 A C 1.988 179.570 177.584 -0.004 0.000 1.162 705 A CA 0.831 52.866 52.037 -0.003 0.000 0.753 705 A CB -0.024 18.973 19.000 -0.004 0.000 0.840 705 A HN 0.189 nan 8.150 nan 0.000 0.468 706 T N -0.193 114.359 114.554 -0.004 0.000 2.770 706 T HA -0.122 4.227 4.350 -0.003 0.000 0.258 706 T C 1.747 176.444 174.700 -0.005 0.000 1.039 706 T CA 1.171 63.268 62.100 -0.006 0.000 1.143 706 T CB -0.365 68.499 68.868 -0.006 0.000 0.866 706 T HN 0.543 nan 8.240 nan 0.000 0.428 707 D N 1.032 121.430 120.400 -0.002 0.000 2.133 707 D HA -0.172 4.466 4.640 -0.003 0.000 0.192 707 D C 2.318 178.618 176.300 0.000 0.000 1.001 707 D CA 1.195 55.196 54.000 0.001 0.000 0.844 707 D CB -0.040 40.763 40.800 0.006 0.000 0.944 707 D HN 0.232 nan 8.370 nan 0.000 0.447 708 R N 0.121 120.621 120.500 -0.000 0.000 2.092 708 R HA -0.053 4.286 4.340 -0.003 0.000 0.231 708 R C 2.253 178.551 176.300 -0.003 0.000 1.119 708 R CA 0.814 56.914 56.100 -0.000 0.000 0.970 708 R CB -0.032 30.267 30.300 -0.001 0.000 0.864 708 R HN 0.296 nan 8.270 nan 0.000 0.440 709 E N -0.074 120.123 120.200 -0.005 0.000 2.385 709 E HA -0.093 4.255 4.350 -0.003 0.000 0.194 709 E C 1.239 177.834 176.600 -0.009 0.000 1.013 709 E CA 0.382 56.777 56.400 -0.007 0.000 0.866 709 E CB 0.396 30.091 29.700 -0.008 0.000 0.832 709 E HN 0.356 nan 8.360 nan 0.000 0.500 710 E N 0.430 120.625 120.200 -0.009 0.000 2.086 710 E HA -0.094 4.254 4.350 -0.003 0.000 0.190 710 E C 0.952 177.546 176.600 -0.010 0.000 0.975 710 E CA 0.429 56.822 56.400 -0.011 0.000 0.813 710 E CB 0.015 29.708 29.700 -0.013 0.000 0.768 710 E HN -0.022 nan 8.360 nan 0.000 0.457 711 N N 1.242 119.939 118.700 -0.006 0.000 3.091 711 N HA -0.032 4.707 4.740 -0.003 0.000 0.301 711 N C 0.633 176.143 175.510 -0.001 0.000 1.325 711 N CA 0.127 53.176 53.050 -0.001 0.000 1.143 711 N CB 0.154 38.643 38.487 0.003 0.000 1.450 711 N HN 0.009 nan 8.380 nan 0.000 0.542 712 K N -0.256 120.142 120.400 -0.004 0.000 2.141 712 K HA 0.086 4.405 4.320 -0.003 0.000 0.202 712 K C 0.418 177.016 176.600 -0.004 0.000 1.045 712 K CA 0.837 57.120 56.287 -0.005 0.000 0.971 712 K CB 0.295 32.789 32.500 -0.009 0.000 0.795 712 K HN 0.316 nan 8.250 nan 0.000 0.459 713 Q N 0.898 120.695 119.800 -0.006 0.000 2.182 713 Q HA 0.264 4.603 4.340 -0.003 0.000 0.270 713 Q C -0.943 175.059 176.000 0.003 0.000 0.861 713 Q CA -0.350 55.450 55.803 -0.004 0.000 1.098 713 Q CB 1.061 29.791 28.738 -0.013 0.000 1.188 713 Q HN 0.162 nan 8.270 nan 0.000 0.464 714 I N -0.117 120.459 120.570 0.010 0.000 3.002 714 I HA 0.708 4.877 4.170 -0.003 0.000 0.310 714 I C -0.537 175.601 176.117 0.035 0.000 1.087 714 I CA -1.307 60.007 61.300 0.022 0.000 1.017 714 I CB 1.867 39.874 38.000 0.012 0.000 1.226 714 I HN -0.092 nan 8.210 nan 0.000 0.443 715 A N 3.789 126.647 122.820 0.063 0.000 2.411 715 A HA 0.622 4.940 4.320 -0.003 0.000 0.285 715 A C 0.187 177.822 177.584 0.085 0.000 1.129 715 A CA -0.424 51.650 52.037 0.062 0.000 0.736 715 A CB 0.842 19.875 19.000 0.056 0.000 1.186 715 A HN 0.705 nan 8.150 nan 0.000 0.445 716 L N 2.557 123.817 121.223 0.060 0.000 2.375 716 L HA 0.089 4.427 4.340 -0.003 0.000 0.215 716 L C 2.570 179.484 176.870 0.073 0.000 1.108 716 L CA 1.047 55.931 54.840 0.073 0.000 0.830 716 L CB -0.520 41.575 42.059 0.061 0.000 0.959 716 L HN 0.840 nan 8.230 nan 0.000 0.457 717 G N 0.877 109.699 108.800 0.038 0.000 2.631 717 G HA2 -0.325 3.633 3.960 -0.003 0.000 0.219 717 G HA3 -0.325 3.633 3.960 -0.003 0.000 0.219 717 G C 1.535 176.434 174.900 -0.002 0.000 1.214 717 G CA 1.767 46.879 45.100 0.019 0.000 0.785 717 G HN 0.270 nan 8.290 nan 0.000 0.596 718 T N 1.222 115.710 114.554 -0.111 0.000 2.803 718 T HA -0.140 4.209 4.350 -0.003 0.000 0.269 718 T C 2.848 177.538 174.700 -0.016 0.000 1.052 718 T CA 1.904 63.883 62.100 -0.201 0.000 1.136 718 T CB -0.286 68.209 68.868 -0.621 0.000 0.864 718 T HN 0.500 nan 8.240 nan 0.000 0.467 719 S N 1.091 116.858 115.700 0.111 0.000 2.406 719 S HA 0.110 4.579 4.470 -0.003 0.000 0.224 719 S C 1.891 176.591 174.600 0.165 0.000 1.030 719 S CA 0.274 58.592 58.200 0.196 0.000 0.958 719 S CB -0.169 63.154 63.200 0.205 0.000 0.811 719 S HN 0.348 nan 8.310 nan 0.000 0.489 720 K N 0.660 121.156 120.400 0.161 0.000 2.044 720 K HA -0.077 4.241 4.320 -0.003 0.000 0.210 720 K C 1.753 178.551 176.600 0.329 0.000 1.049 720 K CA 1.453 57.881 56.287 0.235 0.000 0.927 720 K CB -0.206 32.429 32.500 0.224 0.000 0.713 720 K HN 0.281 nan 8.250 nan 0.000 0.443 721 L N -0.130 121.241 121.223 0.246 0.000 2.262 721 L HA 0.034 4.372 4.340 -0.003 0.000 0.197 721 L C 0.837 177.912 176.870 0.341 0.000 1.073 721 L CA 0.777 55.777 54.840 0.267 0.000 0.800 721 L CB -0.467 41.620 42.059 0.047 0.000 0.987 721 L HN 0.068 nan 8.230 nan 0.000 0.470 725 D N 6.031 125.906 120.400 -0.875 0.000 2.402 725 D HA 0.032 4.670 4.640 -0.003 0.000 0.268 725 D C -1.226 174.585 176.300 -0.815 0.000 1.294 725 D CA -0.984 52.289 54.000 -1.212 0.000 0.945 725 D CB 1.316 41.734 40.800 -0.635 0.000 1.112 725 D HN 0.312 nan 8.370 nan 0.000 0.517 726 P HA -0.191 nan 4.420 nan 0.000 0.220 726 P C 1.061 177.965 177.300 -0.660 0.000 1.144 726 P CA 0.955 63.479 63.100 -0.960 0.000 0.800 726 P CB 0.299 30.905 31.700 -1.823 0.000 0.772 727 R N -0.431 119.634 120.500 -0.724 0.000 2.092 727 R HA -0.001 4.337 4.340 -0.003 0.000 0.231 727 R C 2.668 178.727 176.300 -0.402 0.000 1.119 727 R CA 0.971 56.631 56.100 -0.734 0.000 0.970 727 R CB -0.790 28.757 30.300 -1.255 0.000 0.864 727 R HN 0.237 nan 8.270 nan 0.000 0.440 728 I N 0.333 120.782 120.570 -0.202 0.000 2.194 728 I HA -0.317 3.851 4.170 -0.003 0.000 0.246 728 I C 1.957 178.085 176.117 0.018 0.000 1.093 728 I CA 1.495 62.810 61.300 0.025 0.000 1.355 728 I CB -0.401 37.542 38.000 -0.093 0.000 1.046 728 I HN 0.226 nan 8.210 nan 0.000 0.413 729 T N 0.270 114.773 114.554 -0.085 0.000 2.698 729 T HA -0.105 4.243 4.350 -0.003 0.000 0.260 729 T C 2.037 176.736 174.700 -0.001 0.000 1.044 729 T CA 1.198 63.280 62.100 -0.030 0.000 1.149 729 T CB -0.354 68.405 68.868 -0.181 0.000 0.864 729 T HN 0.067 nan 8.240 nan 0.000 0.419 730 V N 1.987 121.831 119.914 -0.117 0.000 2.317 730 V HA -0.278 3.840 4.120 -0.003 0.000 0.251 730 V C 2.840 178.918 176.094 -0.026 0.000 1.065 730 V CA 1.981 64.217 62.300 -0.107 0.000 1.049 730 V CB -1.243 30.447 31.823 -0.222 0.000 0.651 730 V HN 0.559 nan 8.190 nan 0.000 0.450 731 A N -1.170 121.659 122.820 0.014 0.000 1.858 731 A HA -0.288 4.031 4.320 -0.003 0.000 0.216 731 A C 1.968 179.606 177.584 0.091 0.000 1.190 731 A CA 1.929 54.003 52.037 0.063 0.000 0.617 731 A CB -1.031 18.068 19.000 0.165 0.000 0.827 731 A HN 0.734 nan 8.150 nan 0.000 0.443 732 W N 0.174 121.470 121.300 -0.006 0.000 2.325 732 W HA -0.277 4.382 4.660 -0.002 0.000 0.299 732 W C 2.196 178.756 176.519 0.069 0.000 1.215 732 W CA 2.023 59.413 57.345 0.074 0.000 1.244 732 W CB -0.434 29.145 29.460 0.197 0.000 1.140 732 W HN 0.374 nan 8.180 nan 0.000 0.523 733 C N 0.531 120.039 119.300 0.346 0.000 2.466 733 C HA -0.092 4.367 4.460 -0.003 0.000 0.278 733 C C 2.679 177.641 174.990 -0.047 0.000 1.288 733 C CA 0.988 60.102 59.018 0.159 0.000 1.722 733 C CB -1.036 26.779 27.740 0.124 0.000 2.017 733 C HN 0.237 nan 8.230 nan 0.000 0.488 734 K N 1.125 121.483 120.400 -0.071 0.000 2.148 734 K HA -0.146 4.173 4.320 -0.003 0.000 0.204 734 K C 1.948 178.425 176.600 -0.205 0.000 1.050 734 K CA 1.144 57.362 56.287 -0.114 0.000 0.942 734 K CB -0.241 32.202 32.500 -0.095 0.000 0.724 734 K HN 0.463 nan 8.250 nan 0.000 0.446 735 K N 0.309 120.505 120.400 -0.341 0.000 1.965 735 K HA -0.158 4.160 4.320 -0.003 0.000 0.214 735 K C 1.407 177.625 176.600 -0.636 0.000 1.046 735 K CA 1.679 57.595 56.287 -0.619 0.000 0.944 735 K CB -0.202 31.700 32.500 -0.996 0.000 0.726 735 K HN 0.140 nan 8.250 nan 0.000 0.441 736 W N 0.728 121.814 121.300 -0.356 0.000 3.377 736 W HA 0.275 4.933 4.660 -0.003 0.000 0.277 736 W C 0.762 177.118 176.519 -0.271 0.000 1.311 736 W CA 0.002 57.124 57.345 -0.371 0.000 1.703 736 W CB -0.200 28.886 29.460 -0.622 0.000 1.095 736 W HN 0.434 nan 8.180 nan 0.000 0.715 737 G N 0.969 109.723 108.800 -0.077 0.000 2.283 737 G HA2 -0.303 3.656 3.960 -0.003 0.000 0.280 737 G HA3 -0.303 3.656 3.960 -0.003 0.000 0.280 737 G C -0.122 174.759 174.900 -0.031 0.000 1.029 737 G CA 0.139 45.208 45.100 -0.052 0.000 0.840 737 G HN 0.129 nan 8.290 nan 0.000 0.505 738 V N 2.521 122.414 119.914 -0.034 0.000 2.372 738 V HA 0.279 4.397 4.120 -0.003 0.000 0.261 738 V C -1.081 175.017 176.094 0.008 0.000 1.055 738 V CA -1.373 60.928 62.300 0.003 0.000 0.930 738 V CB 1.030 32.891 31.823 0.063 0.000 1.031 738 V HN 0.323 nan 8.190 nan 0.000 0.479 739 P HA 0.016 nan 4.420 nan 0.000 0.259 739 P C 1.131 178.422 177.300 -0.016 0.000 1.211 739 P CA 0.026 63.121 63.100 -0.008 0.000 0.810 739 P CB 0.836 32.532 31.700 -0.005 0.000 0.815 740 I N 4.548 125.104 120.570 -0.024 0.000 2.244 740 I HA -0.351 3.817 4.170 -0.003 0.000 0.252 740 I C 2.126 178.222 176.117 -0.036 0.000 1.062 740 I CA 1.981 63.254 61.300 -0.046 0.000 1.342 740 I CB -0.432 37.563 38.000 -0.009 0.000 1.031 740 I HN 0.460 nan 8.210 nan 0.000 0.433 741 E N -0.359 119.839 120.200 -0.003 0.000 2.396 741 E HA -0.251 4.098 4.350 -0.003 0.000 0.200 741 E C 1.628 178.220 176.600 -0.012 0.000 1.023 741 E CA 0.925 57.331 56.400 0.011 0.000 0.857 741 E CB -0.462 29.247 29.700 0.015 0.000 0.775 741 E HN 0.498 nan 8.360 nan 0.000 0.525 742 K N 0.184 120.560 120.400 -0.041 0.000 2.305 742 K HA 0.087 4.405 4.320 -0.003 0.000 0.199 742 K C 1.882 178.410 176.600 -0.119 0.000 1.047 742 K CA 0.290 56.545 56.287 -0.054 0.000 0.976 742 K CB 0.239 32.719 32.500 -0.034 0.000 0.765 742 K HN 0.241 nan 8.250 nan 0.000 0.474 743 I N -0.764 119.682 120.570 -0.207 0.000 2.900 743 I HA -0.015 4.153 4.170 -0.003 0.000 0.251 743 I C 0.255 176.258 176.117 -0.189 0.000 1.102 743 I CA 0.398 61.458 61.300 -0.400 0.000 1.457 743 I CB -0.384 37.104 38.000 -0.853 0.000 1.285 743 I HN -0.134 nan 8.210 nan 0.000 0.459 744 Y N 2.661 122.906 120.300 -0.091 0.000 2.330 744 Y HA 0.273 4.821 4.550 -0.003 0.000 0.336 744 Y C 0.648 176.534 175.900 -0.022 0.000 1.036 744 Y CA -2.052 56.033 58.100 -0.026 0.000 1.125 744 Y CB 0.272 38.740 38.460 0.014 0.000 1.194 744 Y HN 0.264 nan 8.280 nan 0.000 0.469 745 N N 1.546 120.334 118.700 0.148 0.000 2.374 745 N HA 0.097 4.835 4.740 -0.003 0.000 0.284 745 N C 1.214 176.752 175.510 0.046 0.000 1.280 745 N CA -0.539 52.553 53.050 0.070 0.000 0.963 745 N CB 0.533 39.045 38.487 0.041 0.000 1.141 745 N HN 0.432 nan 8.380 nan 0.000 0.565 746 K N -0.765 119.652 120.400 0.027 0.000 2.063 746 K HA -0.187 4.132 4.320 -0.003 0.000 0.208 746 K C 1.439 178.036 176.600 -0.006 0.000 1.048 746 K CA 2.386 58.684 56.287 0.020 0.000 0.928 746 K CB -1.248 31.270 32.500 0.029 0.000 0.713 746 K HN 0.832 nan 8.250 nan 0.000 0.442 747 T N -1.283 113.255 114.554 -0.027 0.000 2.951 747 T HA -0.072 4.276 4.350 -0.003 0.000 0.268 747 T C 2.005 176.616 174.700 -0.148 0.000 1.073 747 T CA 0.948 63.011 62.100 -0.061 0.000 1.134 747 T CB -0.054 68.778 68.868 -0.061 0.000 0.884 747 T HN 0.396 nan 8.240 nan 0.000 0.479 748 Q N 0.413 120.111 119.800 -0.170 0.000 2.083 748 Q HA 0.093 4.431 4.340 -0.003 0.000 0.198 748 Q C 2.674 178.476 176.000 -0.330 0.000 0.969 748 Q CA 0.984 56.578 55.803 -0.348 0.000 0.838 748 Q CB -0.117 28.491 28.738 -0.217 0.000 0.900 748 Q HN 0.448 nan 8.270 nan 0.000 0.436 749 R N 0.928 121.363 120.500 -0.109 0.000 2.081 749 R HA -0.138 4.200 4.340 -0.003 0.000 0.235 749 R C 2.026 178.294 176.300 -0.054 0.000 1.131 749 R CA 1.462 57.544 56.100 -0.031 0.000 0.960 749 R CB 0.059 30.379 30.300 0.033 0.000 0.856 749 R HN 0.283 nan 8.270 nan 0.000 0.436 750 E N -0.034 120.142 120.200 -0.041 0.000 2.072 750 E HA -0.221 4.127 4.350 -0.003 0.000 0.191 750 E C 1.853 178.456 176.600 0.006 0.000 0.985 750 E CA 1.081 57.490 56.400 0.015 0.000 0.801 750 E CB 0.017 29.739 29.700 0.037 0.000 0.750 750 E HN 0.208 nan 8.360 nan 0.000 0.452 751 K N 0.284 120.598 120.400 -0.144 0.000 2.057 751 K HA -0.117 4.201 4.320 -0.003 0.000 0.207 751 K C 0.923 177.476 176.600 -0.078 0.000 1.049 751 K CA 1.059 57.233 56.287 -0.189 0.000 0.931 751 K CB 0.020 32.189 32.500 -0.552 0.000 0.714 751 K HN 0.030 nan 8.250 nan 0.000 0.440 752 F N 0.762 120.555 119.950 -0.263 0.000 2.663 752 F HA 0.305 4.830 4.527 -0.003 0.000 0.299 752 F C 1.620 177.034 175.800 -0.642 0.000 1.143 752 F CA -0.479 57.165 58.000 -0.593 0.000 1.387 752 F CB -0.421 38.126 39.000 -0.755 0.000 1.019 752 F HN 0.069 nan 8.300 nan 0.000 0.523 753 A N 1.313 124.023 122.820 -0.183 0.000 1.986 753 A HA -0.197 4.121 4.320 -0.003 0.000 0.220 753 A C 2.135 179.264 177.584 -0.759 0.000 1.171 753 A CA 1.784 53.679 52.037 -0.236 0.000 0.640 753 A CB -1.147 17.901 19.000 0.079 0.000 0.811 753 A HN 0.684 nan 8.150 nan 0.000 0.451 754 W N -0.972 119.730 121.300 -0.997 0.000 2.388 754 W HA 0.070 4.728 4.660 -0.003 0.000 0.294 754 W C 1.960 177.716 176.519 -1.271 0.000 1.212 754 W CA 1.062 57.306 57.345 -1.834 0.000 1.271 754 W CB -1.224 27.408 29.460 -1.380 0.000 1.126 754 W HN 0.373 nan 8.180 nan 0.000 0.535 755 A N 2.096 124.078 122.820 -1.396 0.000 1.841 755 A HA -0.099 4.219 4.320 -0.003 0.000 0.214 755 A C 2.181 179.341 177.584 -0.706 0.000 1.195 755 A CA 2.169 53.508 52.037 -1.163 0.000 0.611 755 A CB -1.105 17.084 19.000 -1.352 0.000 0.835 755 A HN 0.248 nan 8.150 nan 0.000 0.443 756 I N 0.024 120.259 120.570 -0.558 0.000 2.113 756 I HA -0.352 3.817 4.170 -0.003 0.000 0.242 756 I C 2.341 178.291 176.117 -0.278 0.000 1.064 756 I CA 2.311 63.417 61.300 -0.324 0.000 1.320 756 I CB -0.540 37.334 38.000 -0.211 0.000 1.028 756 I HN 0.473 nan 8.210 nan 0.000 0.406 757 D N 0.301 120.506 120.400 -0.324 0.000 2.123 757 D HA -0.166 4.472 4.640 -0.003 0.000 0.200 757 D C 1.747 177.946 176.300 -0.169 0.000 0.976 757 D CA 0.812 54.712 54.000 -0.168 0.000 0.831 757 D CB 0.060 40.869 40.800 0.014 0.000 0.974 757 D HN 0.074 nan 8.370 nan 0.000 0.469 758 M N 0.769 120.157 119.600 -0.354 0.000 3.029 758 M HA 0.448 4.926 4.480 -0.003 0.000 0.267 758 M C -1.283 174.875 176.300 -0.236 0.000 1.270 758 M CA -0.009 55.136 55.300 -0.258 0.000 1.101 758 M CB -0.239 32.130 32.600 -0.386 0.000 1.266 758 M HN 0.056 nan 8.290 nan 0.000 0.503 759 A N 1.197 123.893 122.820 -0.206 0.000 2.491 759 A HA 0.578 4.897 4.320 -0.003 0.000 0.293 759 A C -1.148 176.380 177.584 -0.092 0.000 1.047 759 A CA -0.883 51.051 52.037 -0.170 0.000 0.735 759 A CB 1.026 19.806 19.000 -0.367 0.000 1.281 759 A HN 0.571 nan 8.150 nan 0.000 0.398 760 D N 1.430 121.826 120.400 -0.006 0.000 2.506 760 D HA 0.334 4.972 4.640 -0.003 0.000 0.272 760 D C 1.052 177.357 176.300 0.009 0.000 1.214 760 D CA -0.075 53.922 54.000 -0.005 0.000 1.067 760 D CB 0.420 41.225 40.800 0.008 0.000 1.117 760 D HN 0.464 nan 8.370 nan 0.000 0.578 761 E N 0.114 120.296 120.200 -0.030 0.000 2.208 761 E HA -0.175 4.173 4.350 -0.003 0.000 0.193 761 E C 0.455 177.034 176.600 -0.035 0.000 0.988 761 E CA 1.021 57.382 56.400 -0.066 0.000 0.828 761 E CB -0.536 29.078 29.700 -0.143 0.000 0.763 761 E HN 0.449 nan 8.360 nan 0.000 0.478 762 D N 0.273 120.668 120.400 -0.010 0.000 2.347 762 D HA -0.085 4.553 4.640 -0.003 0.000 0.215 762 D C 0.310 176.626 176.300 0.026 0.000 0.976 762 D CA 0.090 54.085 54.000 -0.008 0.000 0.884 762 D CB -0.616 40.174 40.800 -0.017 0.000 0.915 762 D HN 0.225 nan 8.370 nan 0.000 0.526 763 Y N 2.185 122.475 120.300 -0.016 0.000 2.811 763 Y HA -0.060 4.488 4.550 -0.003 0.000 0.334 763 Y C 0.256 176.182 175.900 0.043 0.000 1.247 763 Y CA 0.455 58.563 58.100 0.014 0.000 1.526 763 Y CB 0.377 38.840 38.460 0.005 0.000 1.284 763 Y HN -0.211 nan 8.280 nan 0.000 0.586 764 E N 6.884 126.595 120.200 -0.815 0.000 2.260 764 E HA 0.201 4.550 4.350 -0.003 0.000 0.266 764 E C -1.486 174.757 176.600 -0.594 0.000 0.887 764 E CA -0.823 55.294 56.400 -0.473 0.000 0.777 764 E CB 0.942 30.514 29.700 -0.213 0.000 1.205 764 E HN 0.601 nan 8.360 nan 0.000 0.414 765 F N 0.000 119.755 119.950 -0.326 0.000 2.286 765 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 765 F CA 0.000 57.961 58.000 -0.065 0.000 1.383 765 F CB 0.000 39.078 39.000 0.130 0.000 1.145 765 F HN 0.000 nan 8.300 nan 0.000 0.574