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 1zo1_1_I DATA FIRST_RESID 224 DATA SEQUENCE EPRAPVVTIM GHVDHGKTSL LEYIRSTKVA SGEAGGITQH IGAYHVETEN DATA SEQUENCE GMITFLDTPG HAAFTSMRAR GAQATDIVVL VVAADDGVMP QTIEAIQHAK DATA SEQUENCE AAQVPVVVAV NKIDKPEADP DRVKNELSQY GILPEEWGGE SQFVHVSAKA DATA SEQUENCE GTGIDELLDA ILLQAEVLEL KAVRKGMASG AVIESFLDKG RGPVATVLVR DATA SEQUENCE EGTLHKGDIV LCGFEYGRVR AMRNELGQEV LEAGPSIPVE ILGLSGVPAA DATA SEQUENCE GDEVTVVRDE KKAREVALYR QGKFREVKLA RQQKSKLENM FANMTEGEVH DATA SEQUENCE EVNIVLKADV QGSVEAISDS LLKLSTDEVK VKIIGSGVGG ITETDATLAA DATA SEQUENCE ASNAILVGFN VRADASARKV IEAESLDLRY YSVIYNLIDE VKAAMSGMLS DATA SEQUENCE PELKQQIIGL AEVRDVFKSP KFGAIAGCMV TEGVVKRHNP IRVLRDNVVI DATA SEQUENCE YEGELESLRR FKDDVNEVRN GMECGIGVKN YNDVRTGDVI EVFEIIEIQR DATA SEQUENCE T 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 224 E HA 0.000 nan 4.350 nan 0.000 0.291 224 E C 0.000 176.610 176.600 0.017 0.000 1.382 224 E CA 0.000 56.410 56.400 0.016 0.000 0.976 224 E CB 0.000 29.708 29.700 0.014 0.000 0.812 225 P HA 0.166 nan 4.420 nan 0.000 0.282 225 P C -0.576 176.737 177.300 0.022 0.000 1.274 225 P CA 0.092 63.201 63.100 0.016 0.000 0.770 225 P CB 0.785 32.492 31.700 0.012 0.000 0.867 226 R N 2.345 122.857 120.500 0.021 0.000 2.517 226 R HA 0.661 4.998 4.340 -0.005 0.000 0.250 226 R C -0.201 176.112 176.300 0.022 0.000 1.213 226 R CA -0.770 55.345 56.100 0.025 0.000 1.146 226 R CB 0.777 31.087 30.300 0.018 0.000 1.279 226 R HN 0.466 nan 8.270 nan 0.000 0.597 227 A N 2.151 124.982 122.820 0.018 0.000 2.404 227 A HA 0.321 4.638 4.320 -0.005 0.000 0.273 227 A C -2.152 175.421 177.584 -0.019 0.000 1.144 227 A CA -1.379 50.660 52.037 0.003 0.000 0.806 227 A CB 0.220 19.212 19.000 -0.012 0.000 1.080 227 A HN 0.330 nan 8.150 nan 0.000 0.509 228 P HA 0.175 nan 4.420 nan 0.000 0.263 228 P C -0.420 176.842 177.300 -0.063 0.000 1.601 228 P CA -0.110 62.964 63.100 -0.043 0.000 1.161 228 P CB 0.193 31.860 31.700 -0.055 0.000 1.730 229 V N 4.546 124.435 119.914 -0.041 0.000 2.506 229 V HA -0.032 4.085 4.120 -0.005 0.000 0.296 229 V C 0.748 176.824 176.094 -0.030 0.000 1.004 229 V CA 0.453 62.733 62.300 -0.034 0.000 1.150 229 V CB -0.233 31.582 31.823 -0.013 0.000 0.911 229 V HN 0.193 nan 8.190 nan 0.000 0.476 230 V N 4.065 123.954 119.914 -0.042 0.000 2.604 230 V HA 0.622 4.739 4.120 -0.005 0.000 0.305 230 V C 0.100 176.250 176.094 0.094 0.000 1.043 230 V CA -0.364 61.924 62.300 -0.020 0.000 0.888 230 V CB 2.194 33.912 31.823 -0.176 0.000 0.995 230 V HN 0.915 nan 8.190 nan 0.000 0.429 231 T N 4.333 118.957 114.554 0.117 0.000 2.887 231 T HA 0.654 5.001 4.350 -0.005 0.000 0.288 231 T C -0.463 174.330 174.700 0.156 0.000 1.021 231 T CA -0.560 61.630 62.100 0.149 0.000 1.000 231 T CB 1.025 69.960 68.868 0.112 0.000 1.034 231 T HN 0.573 nan 8.240 nan 0.000 0.467 232 I N 3.322 123.987 120.570 0.158 0.000 2.256 232 I HA 0.460 4.627 4.170 -0.005 0.000 0.294 232 I C 0.053 176.205 176.117 0.058 0.000 1.127 232 I CA -0.561 60.805 61.300 0.109 0.000 1.247 232 I CB 0.135 38.184 38.000 0.080 0.000 1.460 232 I HN 0.459 nan 8.210 nan 0.000 0.511 233 M N 5.029 124.626 119.600 -0.004 0.000 2.342 233 M HA 0.807 5.284 4.480 -0.005 0.000 0.332 233 M C 0.346 176.593 176.300 -0.088 0.000 1.166 233 M CA 0.418 55.646 55.300 -0.120 0.000 1.086 233 M CB 1.621 34.044 32.600 -0.295 0.000 1.541 233 M HN 0.880 nan 8.290 nan 0.000 0.462 234 G N 0.818 109.552 108.800 -0.109 0.000 2.356 234 G HA2 0.047 4.004 3.960 -0.005 0.000 0.288 234 G HA3 0.047 4.004 3.960 -0.005 0.000 0.288 234 G C -1.910 172.964 174.900 -0.044 0.000 1.302 234 G CA -0.900 44.170 45.100 -0.050 0.000 0.887 234 G HN 0.814 nan 8.290 nan 0.000 0.521 235 H N -0.427 118.473 119.070 -0.284 0.000 2.603 235 H HA 0.506 5.059 4.556 -0.005 0.000 0.370 235 H C 0.342 175.489 175.328 -0.302 0.000 1.225 235 H CA 0.346 56.157 56.048 -0.395 0.000 1.410 235 H CB 1.627 30.915 29.762 -0.790 0.000 1.495 235 H HN 0.483 nan 8.280 nan 0.000 0.602 236 V N 3.565 123.215 119.914 -0.440 0.000 2.637 236 V HA -0.036 4.081 4.120 -0.005 0.000 0.296 236 V C 0.042 176.181 176.094 0.074 0.000 1.046 236 V CA 0.494 62.681 62.300 -0.187 0.000 1.066 236 V CB 0.214 31.860 31.823 -0.296 0.000 0.968 236 V HN 1.069 nan 8.190 nan 0.000 0.483 237 D N 3.300 123.744 120.400 0.074 0.000 3.041 237 D HA -0.194 4.442 4.640 -0.005 0.000 0.220 237 D C 0.814 177.248 176.300 0.224 0.000 1.157 237 D CA 1.448 55.519 54.000 0.118 0.000 0.876 237 D CB -1.248 39.601 40.800 0.083 0.000 1.107 237 D HN 0.939 nan 8.370 nan 0.000 0.422 238 H N -0.432 118.672 119.070 0.057 0.000 2.553 238 H HA 0.272 4.825 4.556 -0.005 0.000 0.265 238 H C 1.624 176.959 175.328 0.011 0.000 0.964 238 H CA 0.718 56.790 56.048 0.039 0.000 1.156 238 H CB 0.721 30.518 29.762 0.058 0.000 1.411 238 H HN 0.349 nan 8.280 nan 0.000 0.558 239 G N 1.462 110.331 108.800 0.114 0.000 2.455 239 G HA2 -0.180 3.777 3.960 -0.005 0.000 0.169 239 G HA3 -0.180 3.777 3.960 -0.005 0.000 0.169 239 G C 0.658 175.579 174.900 0.037 0.000 1.074 239 G CA -0.114 45.015 45.100 0.048 0.000 0.796 239 G HN 0.283 nan 8.290 nan 0.000 0.489 240 K N -0.428 120.003 120.400 0.052 0.000 2.044 240 K HA -0.004 4.313 4.320 -0.005 0.000 0.204 240 K C 2.806 179.416 176.600 0.018 0.000 1.045 240 K CA 1.693 58.002 56.287 0.037 0.000 0.951 240 K CB -0.277 32.258 32.500 0.059 0.000 0.738 240 K HN 0.496 nan 8.250 nan 0.000 0.443 241 T N -0.913 113.667 114.554 0.045 0.000 2.904 241 T HA -0.074 4.273 4.350 -0.005 0.000 0.267 241 T C 2.196 176.914 174.700 0.030 0.000 1.059 241 T CA 1.424 63.554 62.100 0.050 0.000 1.137 241 T CB -0.128 68.793 68.868 0.089 0.000 0.879 241 T HN 0.029 nan 8.240 nan 0.000 0.467 242 S N 0.362 116.078 115.700 0.026 0.000 2.461 242 S HA 0.112 4.578 4.470 -0.005 0.000 0.228 242 S C 1.776 176.381 174.600 0.008 0.000 1.005 242 S CA 0.288 58.503 58.200 0.026 0.000 0.942 242 S CB -0.491 62.725 63.200 0.026 0.000 0.776 242 S HN 0.398 nan 8.310 nan 0.000 0.514 243 L N 1.115 122.313 121.223 -0.041 0.000 2.179 243 L HA 0.227 4.564 4.340 -0.005 0.000 0.208 243 L C 1.893 178.667 176.870 -0.161 0.000 1.096 243 L CA 1.330 56.111 54.840 -0.098 0.000 0.779 243 L CB -0.389 41.586 42.059 -0.141 0.000 0.922 243 L HN 0.294 nan 8.230 nan 0.000 0.443 244 L N -0.678 120.444 121.223 -0.168 0.000 2.313 244 L HA -0.088 4.249 4.340 -0.005 0.000 0.214 244 L C 2.199 179.037 176.870 -0.053 0.000 1.119 244 L CA 1.258 55.986 54.840 -0.186 0.000 0.809 244 L CB -0.715 41.290 42.059 -0.090 0.000 0.933 244 L HN 0.433 nan 8.230 nan 0.000 0.449 245 E N -1.812 118.390 120.200 0.004 0.000 2.285 245 E HA -0.198 4.149 4.350 -0.005 0.000 0.194 245 E C 1.641 178.260 176.600 0.030 0.000 0.997 245 E CA 0.547 56.967 56.400 0.034 0.000 0.845 245 E CB 0.152 29.882 29.700 0.050 0.000 0.782 245 E HN 0.372 nan 8.360 nan 0.000 0.491 246 Y N 0.096 120.354 120.300 -0.070 0.000 2.448 246 Y HA -0.019 4.528 4.550 -0.005 0.000 0.289 246 Y C 1.688 177.540 175.900 -0.080 0.000 1.114 246 Y CA 0.499 58.561 58.100 -0.063 0.000 1.235 246 Y CB 0.489 38.911 38.460 -0.063 0.000 1.045 246 Y HN 0.012 nan 8.280 nan 0.000 0.554 247 I N -0.032 120.527 120.570 -0.018 0.000 2.928 247 I HA -0.136 4.031 4.170 -0.005 0.000 0.266 247 I C 2.225 178.252 176.117 -0.151 0.000 1.234 247 I CA 1.149 62.384 61.300 -0.108 0.000 1.483 247 I CB -0.860 36.992 38.000 -0.246 0.000 1.097 247 I HN 0.238 nan 8.210 nan 0.000 0.455 248 R N 0.933 121.379 120.500 -0.091 0.000 2.140 248 R HA -0.050 4.287 4.340 -0.005 0.000 0.213 248 R C 2.429 178.707 176.300 -0.037 0.000 1.059 248 R CA 1.180 57.289 56.100 0.015 0.000 1.000 248 R CB 0.217 30.584 30.300 0.110 0.000 0.910 248 R HN 0.371 nan 8.270 nan 0.000 0.455 249 S N -1.221 114.397 115.700 -0.137 0.000 2.428 249 S HA -0.086 4.381 4.470 -0.005 0.000 0.230 249 S C 1.784 176.252 174.600 -0.221 0.000 1.014 249 S CA 1.445 59.521 58.200 -0.207 0.000 0.957 249 S CB 0.017 63.004 63.200 -0.354 0.000 0.784 249 S HN 0.223 nan 8.310 nan 0.000 0.499 250 T N 0.478 114.898 114.554 -0.223 0.000 3.081 250 T HA 0.219 4.566 4.350 -0.005 0.000 0.250 250 T C 1.584 176.251 174.700 -0.056 0.000 1.100 250 T CA 0.332 62.345 62.100 -0.145 0.000 1.038 250 T CB -0.276 68.523 68.868 -0.114 0.000 0.962 250 T HN 0.312 nan 8.240 nan 0.000 0.516 251 K N 0.702 121.082 120.400 -0.034 0.000 2.166 251 K HA 0.093 4.410 4.320 -0.005 0.000 0.201 251 K C 1.915 178.530 176.600 0.025 0.000 1.052 251 K CA 0.753 57.056 56.287 0.026 0.000 0.969 251 K CB -0.195 32.356 32.500 0.084 0.000 0.761 251 K HN 0.270 nan 8.250 nan 0.000 0.459 252 V N 1.833 121.748 119.914 0.003 0.000 2.548 252 V HA -0.030 4.086 4.120 -0.005 0.000 0.249 252 V C 1.269 177.354 176.094 -0.014 0.000 1.055 252 V CA 1.016 63.315 62.300 -0.002 0.000 1.065 252 V CB -0.561 31.254 31.823 -0.014 0.000 0.681 252 V HN 0.282 nan 8.190 nan 0.000 0.462 253 A N 0.218 123.019 122.820 -0.032 0.000 2.363 253 A HA 0.497 4.813 4.320 -0.005 0.000 0.270 253 A C 0.540 178.115 177.584 -0.015 0.000 1.121 253 A CA -0.025 51.993 52.037 -0.031 0.000 0.800 253 A CB 0.245 19.213 19.000 -0.054 0.000 1.052 253 A HN 0.336 nan 8.150 nan 0.000 0.493 254 S N 0.444 116.138 115.700 -0.010 0.000 2.601 254 S HA 0.618 5.085 4.470 -0.005 0.000 0.271 254 S C 1.344 175.943 174.600 -0.002 0.000 1.305 254 S CA 0.433 58.631 58.200 -0.003 0.000 1.022 254 S CB 1.252 64.450 63.200 -0.002 0.000 0.940 254 S HN 2.039 nan 8.310 nan 0.000 0.525 255 G N 1.867 110.669 108.800 0.002 0.000 3.047 255 G HA2 -0.235 3.722 3.960 -0.005 0.000 0.203 255 G HA3 -0.235 3.722 3.960 -0.005 0.000 0.203 255 G C 0.757 175.661 174.900 0.007 0.000 1.444 255 G CA 0.319 45.421 45.100 0.004 0.000 1.020 255 G HN 0.620 nan 8.290 nan 0.000 0.563 256 E N 1.327 121.531 120.200 0.007 0.000 2.299 256 E HA 0.502 4.849 4.350 -0.005 0.000 0.193 256 E C 1.119 177.729 176.600 0.016 0.000 0.998 256 E CA 1.247 57.654 56.400 0.012 0.000 0.851 256 E CB 0.055 29.762 29.700 0.012 0.000 0.795 256 E HN 1.069 nan 8.360 nan 0.000 0.492 257 A N -1.441 121.389 122.820 0.015 0.000 2.588 257 A HA 0.738 5.055 4.320 -0.005 0.000 0.309 257 A C -0.018 177.579 177.584 0.021 0.000 1.173 257 A CA -0.319 51.733 52.037 0.025 0.000 0.631 257 A CB 0.921 19.942 19.000 0.036 0.000 1.364 257 A HN 0.221 nan 8.150 nan 0.000 0.526 258 G N -1.527 107.292 108.800 0.031 0.000 2.795 258 G HA2 0.542 4.499 3.960 -0.005 0.000 0.127 258 G HA3 0.542 4.499 3.960 -0.005 0.000 0.127 258 G C 0.221 175.141 174.900 0.033 0.000 1.203 258 G CA 0.499 45.614 45.100 0.024 0.000 1.145 258 G HN 1.756 nan 8.290 nan 0.000 0.580 259 G N 0.998 109.813 108.800 0.026 0.000 2.716 259 G HA2 0.463 4.420 3.960 -0.005 0.000 0.296 259 G HA3 0.463 4.420 3.960 -0.005 0.000 0.296 259 G C -0.150 174.774 174.900 0.039 0.000 0.811 259 G CA 0.064 45.179 45.100 0.026 0.000 1.758 259 G HN 0.329 nan 8.290 nan 0.000 0.512 260 I N 1.607 122.217 120.570 0.067 0.000 2.577 260 I HA 0.285 4.452 4.170 -0.005 0.000 0.305 260 I C 1.174 177.344 176.117 0.087 0.000 0.986 260 I CA -0.593 60.776 61.300 0.115 0.000 1.189 260 I CB 1.694 39.813 38.000 0.200 0.000 1.355 260 I HN 0.409 nan 8.210 nan 0.000 0.476 261 T N 2.855 117.476 114.554 0.113 0.000 2.901 261 T HA 0.204 4.551 4.350 -0.005 0.000 0.301 261 T C 0.058 174.625 174.700 -0.221 0.000 1.012 261 T CA -0.774 61.302 62.100 -0.039 0.000 1.135 261 T CB 0.633 69.483 68.868 -0.030 0.000 0.936 261 T HN 0.354 nan 8.240 nan 0.000 0.539 262 Q N 3.203 122.846 119.800 -0.262 0.000 2.314 262 Q HA 0.258 4.595 4.340 -0.005 0.000 0.257 262 Q C 0.052 175.810 176.000 -0.404 0.000 0.975 262 Q CA -0.104 55.540 55.803 -0.265 0.000 0.933 262 Q CB 0.631 29.285 28.738 -0.139 0.000 1.195 262 Q HN 0.748 nan 8.270 nan 0.000 0.426 263 H N 1.750 120.722 119.070 -0.164 0.000 2.573 263 H HA 0.344 4.897 4.556 -0.005 0.000 0.351 263 H C 0.047 175.273 175.328 -0.170 0.000 1.163 263 H CA -0.905 55.045 56.048 -0.164 0.000 1.205 263 H CB 1.492 31.127 29.762 -0.212 0.000 1.605 263 H HN 0.361 nan 8.280 nan 0.000 0.525 264 I N 1.585 122.152 120.570 -0.005 0.000 2.330 264 I HA 0.133 4.299 4.170 -0.005 0.000 0.280 264 I C 1.202 177.283 176.117 -0.061 0.000 1.069 264 I CA 0.649 61.916 61.300 -0.053 0.000 1.873 264 I CB -0.348 37.617 38.000 -0.059 0.000 1.476 264 I HN 0.976 nan 8.210 nan 0.000 0.813 265 G N 2.027 110.772 108.800 -0.092 0.000 2.145 265 G HA2 0.185 4.142 3.960 -0.005 0.000 0.145 265 G HA3 0.185 4.142 3.960 -0.005 0.000 0.145 265 G C -0.032 174.797 174.900 -0.119 0.000 1.017 265 G CA -0.284 44.761 45.100 -0.091 0.000 0.682 265 G HN 0.852 nan 8.290 nan 0.000 0.504 266 A N -1.314 121.363 122.820 -0.239 0.000 2.594 266 A HA 0.963 5.280 4.320 -0.005 0.000 0.291 266 A C -0.620 176.666 177.584 -0.497 0.000 1.105 266 A CA -0.604 51.262 52.037 -0.286 0.000 0.694 266 A CB 1.188 19.985 19.000 -0.337 0.000 1.291 266 A HN 0.628 nan 8.150 nan 0.000 0.410 267 Y N -0.903 119.306 120.300 -0.152 0.000 3.171 267 Y HA 0.545 5.092 4.550 -0.005 0.000 0.271 267 Y C 1.229 176.883 175.900 -0.410 0.000 1.865 267 Y CA -0.158 57.868 58.100 -0.122 0.000 0.855 267 Y CB 0.405 38.907 38.460 0.069 0.000 1.298 267 Y HN 0.724 nan 8.280 nan 0.000 0.635 268 H N -1.334 117.862 119.070 0.211 0.000 4.071 268 H HA 0.603 5.156 4.556 -0.005 0.000 0.384 268 H C -1.290 174.049 175.328 0.019 0.000 1.441 268 H CA -0.185 55.916 56.048 0.089 0.000 1.200 268 H CB 1.023 30.856 29.762 0.119 0.000 0.860 268 H HN 0.203 nan 8.280 nan 0.000 0.765 269 V N 0.230 120.265 119.914 0.202 0.000 3.078 269 V HA 0.262 4.379 4.120 -0.005 0.000 0.311 269 V C 0.312 176.428 176.094 0.037 0.000 1.138 269 V CA -0.576 61.771 62.300 0.077 0.000 1.007 269 V CB 2.120 33.987 31.823 0.073 0.000 1.045 269 V HN 0.749 nan 8.190 nan 0.000 0.432 270 E N 1.017 121.222 120.200 0.008 0.000 3.565 270 E HA -0.205 4.142 4.350 -0.005 0.000 0.467 270 E C 1.341 177.943 176.600 0.004 0.000 1.502 270 E CA 1.733 58.133 56.400 -0.001 0.000 2.648 270 E CB 0.061 29.758 29.700 -0.005 0.000 0.834 270 E HN 1.039 nan 8.360 nan 0.000 0.452 271 T N -1.843 112.711 114.554 0.001 0.000 3.035 271 T HA -0.092 4.255 4.350 -0.005 0.000 0.268 271 T C 1.288 175.989 174.700 0.001 0.000 1.109 271 T CA 1.190 63.291 62.100 0.002 0.000 1.119 271 T CB -0.208 68.661 68.868 0.002 0.000 0.900 271 T HN 0.504 nan 8.240 nan 0.000 0.503 272 E N 0.469 120.670 120.200 0.002 0.000 2.481 272 E HA 0.120 4.467 4.350 -0.005 0.000 0.195 272 E C 1.103 177.702 176.600 -0.002 0.000 1.047 272 E CA 0.217 56.618 56.400 0.001 0.000 0.867 272 E CB 0.019 29.721 29.700 0.003 0.000 0.858 272 E HN 0.438 nan 8.360 nan 0.000 0.513 273 N N -0.274 118.424 118.700 -0.003 0.000 2.885 273 N HA 0.121 4.858 4.740 -0.005 0.000 0.219 273 N C 0.580 176.075 175.510 -0.024 0.000 1.652 273 N CA 0.462 53.502 53.050 -0.016 0.000 1.229 273 N CB 0.016 38.496 38.487 -0.012 0.000 2.488 273 N HN 0.032 nan 8.380 nan 0.000 0.659 274 G N 1.000 109.780 108.800 -0.034 0.000 2.830 274 G HA2 0.121 4.078 3.960 -0.005 0.000 0.172 274 G HA3 0.121 4.078 3.960 -0.005 0.000 0.172 274 G C 0.726 175.658 174.900 0.054 0.000 1.782 274 G CA 1.192 46.278 45.100 -0.023 0.000 0.900 274 G HN 0.316 nan 8.290 nan 0.000 0.389 275 M N -1.548 118.132 119.600 0.133 0.000 3.119 275 M HA 0.516 4.993 4.480 -0.005 0.000 0.160 275 M C -0.209 176.115 176.300 0.040 0.000 1.675 275 M CA 0.115 55.472 55.300 0.096 0.000 1.577 275 M CB 0.262 32.940 32.600 0.130 0.000 0.826 275 M HN 0.275 nan 8.290 nan 0.000 0.549 276 I N 0.695 121.279 120.570 0.023 0.000 2.750 276 I HA 0.113 4.280 4.170 -0.005 0.000 0.284 276 I C -1.392 174.638 176.117 -0.144 0.000 1.498 276 I CA 0.108 61.329 61.300 -0.132 0.000 1.078 276 I CB 1.466 39.283 38.000 -0.304 0.000 1.423 276 I HN 0.329 nan 8.210 nan 0.000 0.423 277 T N 8.016 122.499 114.554 -0.117 0.000 2.738 277 T HA 0.452 4.799 4.350 -0.005 0.000 0.294 277 T C -0.767 173.912 174.700 -0.034 0.000 0.914 277 T CA 0.087 62.178 62.100 -0.014 0.000 1.052 277 T CB -0.642 68.193 68.868 -0.055 0.000 0.897 277 T HN 0.273 nan 8.240 nan 0.000 0.522 278 F N 5.327 125.415 119.950 0.229 0.000 2.391 278 F HA 0.423 4.947 4.527 -0.005 0.000 0.359 278 F C 0.456 176.368 175.800 0.187 0.000 1.122 278 F CA -0.999 57.113 58.000 0.186 0.000 1.120 278 F CB 0.911 40.017 39.000 0.177 0.000 1.142 278 F HN 0.334 nan 8.300 nan 0.000 0.483 279 L N 4.677 126.069 121.223 0.281 0.000 2.325 279 L HA 0.176 4.513 4.340 -0.005 0.000 0.284 279 L C -0.040 176.932 176.870 0.169 0.000 1.089 279 L CA -0.480 54.457 54.840 0.161 0.000 0.836 279 L CB 0.229 42.349 42.059 0.101 0.000 1.184 279 L HN 0.441 nan 8.230 nan 0.000 0.444 280 D N 3.429 123.909 120.400 0.133 0.000 2.482 280 D HA 0.001 4.638 4.640 -0.005 0.000 0.244 280 D C 0.661 177.016 176.300 0.091 0.000 1.242 280 D CA 0.102 54.168 54.000 0.110 0.000 1.097 280 D CB -0.052 40.792 40.800 0.072 0.000 1.109 280 D HN 0.556 nan 8.370 nan 0.000 0.510 281 T N 0.526 115.146 114.554 0.109 0.000 2.704 281 T HA -0.088 4.259 4.350 -0.005 0.000 0.251 281 T C -2.191 172.570 174.700 0.101 0.000 1.019 281 T CA -1.113 61.054 62.100 0.112 0.000 1.146 281 T CB -0.322 68.625 68.868 0.131 0.000 1.043 281 T HN 0.092 nan 8.240 nan 0.000 0.466 282 P HA 0.127 nan 4.420 nan 0.000 0.258 282 P C 1.501 178.878 177.300 0.128 0.000 1.172 282 P CA 0.784 63.935 63.100 0.086 0.000 0.762 282 P CB -0.073 31.655 31.700 0.047 0.000 0.764 283 G N 3.002 111.926 108.800 0.206 0.000 3.740 283 G HA2 -0.319 3.638 3.960 -0.005 0.000 0.234 283 G HA3 -0.319 3.638 3.960 -0.005 0.000 0.234 283 G C 0.836 175.824 174.900 0.147 0.000 1.047 283 G CA 0.978 46.277 45.100 0.331 0.000 0.686 283 G HN 0.731 nan 8.290 nan 0.000 0.745 284 H N -0.692 118.372 119.070 -0.010 0.000 2.624 284 H HA 0.452 5.005 4.556 -0.005 0.000 0.233 284 H C 0.925 176.242 175.328 -0.020 0.000 1.376 284 H CA 0.149 56.172 56.048 -0.041 0.000 1.137 284 H CB -0.259 29.427 29.762 -0.128 0.000 1.867 284 H HN 0.642 nan 8.280 nan 0.000 0.547 285 A N 0.817 123.647 122.820 0.016 0.000 2.466 285 A HA -0.233 4.084 4.320 -0.005 0.000 0.295 285 A C 1.605 179.169 177.584 -0.033 0.000 1.465 285 A CA 0.952 53.022 52.037 0.055 0.000 0.744 285 A CB -2.073 16.946 19.000 0.032 0.000 1.098 285 A HN 0.710 nan 8.150 nan 0.000 0.402 286 A N 0.675 123.435 122.820 -0.100 0.000 1.903 286 A HA 0.305 4.622 4.320 -0.005 0.000 0.213 286 A C 1.568 178.711 177.584 -0.736 0.000 1.185 286 A CA 1.542 53.363 52.037 -0.361 0.000 0.628 286 A CB -0.763 18.130 19.000 -0.177 0.000 0.830 286 A HN 2.232 nan 8.150 nan 0.000 0.446 287 F N -1.738 118.184 119.950 -0.045 0.000 2.764 287 F HA -0.361 4.163 4.527 -0.005 0.000 0.493 287 F C 1.287 177.033 175.800 -0.090 0.000 0.538 287 F CA 1.991 59.952 58.000 -0.065 0.000 0.726 287 F CB -2.310 36.646 39.000 -0.074 0.000 1.553 287 F HN 0.189 nan 8.300 nan 0.000 0.258 288 T N -0.776 113.631 114.554 -0.245 0.000 3.072 288 T HA -0.035 4.312 4.350 -0.005 0.000 0.266 288 T C 1.858 176.543 174.700 -0.026 0.000 1.127 288 T CA 1.324 63.349 62.100 -0.125 0.000 1.107 288 T CB -0.411 68.320 68.868 -0.229 0.000 0.910 288 T HN 0.616 nan 8.240 nan 0.000 0.513 289 S N 0.344 116.020 115.700 -0.039 0.000 2.425 289 S HA 0.154 4.621 4.470 -0.005 0.000 0.225 289 S C 1.447 176.059 174.600 0.020 0.000 1.024 289 S CA 0.267 58.458 58.200 -0.014 0.000 0.951 289 S CB -0.206 62.970 63.200 -0.039 0.000 0.796 289 S HN 0.394 nan 8.310 nan 0.000 0.498 290 M N 3.811 123.436 119.600 0.041 0.000 3.201 290 M HA 0.101 4.578 4.480 -0.005 0.000 0.194 290 M C 0.496 176.837 176.300 0.068 0.000 1.313 290 M CA 0.238 55.572 55.300 0.057 0.000 1.332 290 M CB -1.622 31.025 32.600 0.078 0.000 1.542 290 M HN 0.394 nan 8.290 nan 0.000 0.428 291 R N -0.501 120.039 120.500 0.066 0.000 2.541 291 R HA 0.870 5.206 4.340 -0.005 0.000 0.254 291 R C -0.226 176.113 176.300 0.066 0.000 1.130 291 R CA -0.619 55.527 56.100 0.077 0.000 1.152 291 R CB 0.834 31.187 30.300 0.088 0.000 1.222 291 R HN 0.090 nan 8.270 nan 0.000 0.579 292 A N 0.015 122.874 122.820 0.066 0.000 2.583 292 A HA 0.423 4.739 4.320 -0.005 0.000 0.299 292 A C -1.122 176.494 177.584 0.053 0.000 1.258 292 A CA -1.004 51.065 52.037 0.054 0.000 0.682 292 A CB 0.878 19.904 19.000 0.043 0.000 1.332 292 A HN 0.706 nan 8.150 nan 0.000 0.485 293 R N -0.009 120.516 120.500 0.042 0.000 2.612 293 R HA 0.428 4.765 4.340 -0.005 0.000 0.273 293 R C 0.950 177.271 176.300 0.035 0.000 1.376 293 R CA 1.331 57.453 56.100 0.037 0.000 1.171 293 R CB -0.782 29.536 30.300 0.029 0.000 1.151 293 R HN 1.829 nan 8.270 nan 0.000 0.560 294 G N 1.817 110.640 108.800 0.040 0.000 2.493 294 G HA2 -0.256 3.701 3.960 -0.005 0.000 0.206 294 G HA3 -0.256 3.701 3.960 -0.005 0.000 0.206 294 G C -0.010 174.917 174.900 0.045 0.000 1.109 294 G CA -0.023 45.100 45.100 0.038 0.000 0.689 294 G HN 0.797 nan 8.290 nan 0.000 0.516 295 A N -0.691 122.159 122.820 0.049 0.000 3.955 295 A HA 0.867 5.184 4.320 -0.005 0.000 0.175 295 A C -0.162 177.463 177.584 0.069 0.000 0.682 295 A CA 0.939 53.011 52.037 0.059 0.000 0.834 295 A CB 0.153 19.183 19.000 0.049 0.000 1.657 295 A HN 0.925 nan 8.150 nan 0.000 0.820 296 Q N -0.967 118.875 119.800 0.070 0.000 2.227 296 Q HA 0.643 4.980 4.340 -0.005 0.000 0.245 296 Q C 0.470 176.504 176.000 0.056 0.000 0.926 296 Q CA 0.388 56.236 55.803 0.075 0.000 0.895 296 Q CB 1.602 30.390 28.738 0.083 0.000 1.230 296 Q HN 0.856 nan 8.270 nan 0.000 0.450 297 A N 1.944 124.796 122.820 0.053 0.000 2.167 297 A HA 0.074 4.391 4.320 -0.005 0.000 0.214 297 A C 0.550 178.153 177.584 0.030 0.000 1.151 297 A CA 0.972 53.031 52.037 0.038 0.000 0.735 297 A CB -0.496 18.524 19.000 0.035 0.000 0.802 297 A HN 0.722 nan 8.150 nan 0.000 0.467 298 T N -2.858 111.719 114.554 0.038 0.000 2.837 298 T HA 0.402 4.749 4.350 -0.005 0.000 0.285 298 T C 0.014 174.727 174.700 0.023 0.000 0.984 298 T CA -0.478 61.639 62.100 0.029 0.000 1.049 298 T CB 1.539 70.430 68.868 0.040 0.000 0.947 298 T HN 0.185 nan 8.240 nan 0.000 0.472 299 D N 1.826 122.232 120.400 0.009 0.000 2.154 299 D HA 0.114 4.751 4.640 -0.005 0.000 0.211 299 D C 0.541 176.845 176.300 0.006 0.000 0.977 299 D CA 0.923 54.927 54.000 0.006 0.000 0.869 299 D CB 0.160 40.958 40.800 -0.004 0.000 1.022 299 D HN 0.458 nan 8.370 nan 0.000 0.461 300 I N 0.404 120.970 120.570 -0.006 0.000 2.607 300 I HA 0.259 4.426 4.170 -0.005 0.000 0.305 300 I C -0.074 176.044 176.117 0.002 0.000 0.995 300 I CA -0.827 60.470 61.300 -0.005 0.000 1.148 300 I CB 2.233 40.218 38.000 -0.025 0.000 1.323 300 I HN -0.287 nan 8.210 nan 0.000 0.461 301 V N 4.075 123.998 119.914 0.016 0.000 3.007 301 V HA 0.576 4.693 4.120 -0.005 0.000 0.311 301 V C -1.048 175.073 176.094 0.045 0.000 1.120 301 V CA -0.910 61.408 62.300 0.031 0.000 0.980 301 V CB 2.477 34.312 31.823 0.020 0.000 1.033 301 V HN 0.470 nan 8.190 nan 0.000 0.429 302 V N 5.246 125.206 119.914 0.076 0.000 2.409 302 V HA 0.554 4.671 4.120 -0.005 0.000 0.290 302 V C -0.715 175.415 176.094 0.061 0.000 1.017 302 V CA -0.361 61.994 62.300 0.092 0.000 0.841 302 V CB 1.355 33.286 31.823 0.179 0.000 1.003 302 V HN 0.766 nan 8.190 nan 0.000 0.426 303 L N 6.733 127.977 121.223 0.034 0.000 2.278 303 L HA 0.478 4.814 4.340 -0.005 0.000 0.287 303 L C -0.109 176.780 176.870 0.031 0.000 1.072 303 L CA -0.209 54.639 54.840 0.013 0.000 0.819 303 L CB 1.658 43.717 42.059 0.000 0.000 1.176 303 L HN 0.566 nan 8.230 nan 0.000 0.435 304 V N 6.975 126.914 119.914 0.041 0.000 2.368 304 V HA 0.353 4.470 4.120 -0.005 0.000 0.266 304 V C -0.118 176.065 176.094 0.149 0.000 1.045 304 V CA -0.195 62.144 62.300 0.065 0.000 0.899 304 V CB 1.408 33.267 31.823 0.060 0.000 1.006 304 V HN 0.467 nan 8.190 nan 0.000 0.470 305 V N 6.016 125.998 119.914 0.113 0.000 2.919 305 V HA 0.822 4.939 4.120 -0.005 0.000 0.316 305 V C 0.415 176.462 176.094 -0.077 0.000 1.077 305 V CA -0.506 61.895 62.300 0.169 0.000 0.977 305 V CB 1.830 33.694 31.823 0.068 0.000 1.039 305 V HN 0.948 nan 8.190 nan 0.000 0.441 306 A N 1.337 123.938 122.820 -0.366 0.000 2.306 306 A HA 0.767 5.084 4.320 -0.005 0.000 0.314 306 A C 1.109 178.571 177.584 -0.205 0.000 1.164 306 A CA 0.170 51.939 52.037 -0.447 0.000 0.822 306 A CB 1.198 19.718 19.000 -0.798 0.000 1.130 306 A HN 1.320 nan 8.150 nan 0.000 0.496 307 A N 0.819 123.561 122.820 -0.131 0.000 1.968 307 A HA -0.061 4.256 4.320 -0.005 0.000 0.217 307 A C 1.362 178.937 177.584 -0.016 0.000 1.169 307 A CA 1.798 53.818 52.037 -0.029 0.000 0.638 307 A CB -0.266 18.761 19.000 0.045 0.000 0.812 307 A HN 0.807 nan 8.150 nan 0.000 0.446 308 D N -0.523 119.844 120.400 -0.055 0.000 2.271 308 D HA -0.050 4.587 4.640 -0.005 0.000 0.206 308 D C 0.734 177.005 176.300 -0.048 0.000 0.967 308 D CA 0.707 54.683 54.000 -0.041 0.000 0.867 308 D CB -0.077 40.698 40.800 -0.043 0.000 0.960 308 D HN 0.390 nan 8.370 nan 0.000 0.509 309 D N 0.378 120.729 120.400 -0.081 0.000 2.197 309 D HA 0.089 4.726 4.640 -0.005 0.000 0.212 309 D C 1.567 177.845 176.300 -0.038 0.000 0.963 309 D CA 1.076 55.039 54.000 -0.063 0.000 0.864 309 D CB 0.740 41.494 40.800 -0.076 0.000 1.009 309 D HN 0.217 nan 8.370 nan 0.000 0.479 310 G N 0.510 109.288 108.800 -0.037 0.000 2.527 310 G HA2 -0.244 3.713 3.960 -0.005 0.000 0.227 310 G HA3 -0.244 3.713 3.960 -0.005 0.000 0.227 310 G C -0.003 174.904 174.900 0.011 0.000 1.291 310 G CA -0.125 44.965 45.100 -0.015 0.000 0.904 310 G HN 0.479 nan 8.290 nan 0.000 0.577 311 V N -1.386 118.529 119.914 0.002 0.000 2.439 311 V HA 0.675 4.792 4.120 -0.005 0.000 0.271 311 V C 0.817 176.911 176.094 -0.000 0.000 1.040 311 V CA -0.397 61.908 62.300 0.009 0.000 1.002 311 V CB 0.770 32.591 31.823 -0.002 0.000 1.000 311 V HN 0.761 nan 8.190 nan 0.000 0.477 312 M N 5.320 124.917 119.600 -0.005 0.000 2.649 312 M HA 0.483 4.959 4.480 -0.005 0.000 0.294 312 M C -1.597 174.719 176.300 0.027 0.000 1.206 312 M CA -2.642 52.636 55.300 -0.038 0.000 0.928 312 M CB 0.834 33.306 32.600 -0.212 0.000 1.571 312 M HN 0.243 nan 8.290 nan 0.000 0.501 313 P HA -0.054 nan 4.420 nan 0.000 0.222 313 P C 0.897 178.265 177.300 0.113 0.000 1.147 313 P CA 1.250 64.400 63.100 0.083 0.000 0.790 313 P CB 0.258 32.008 31.700 0.083 0.000 0.780 314 Q N -2.194 117.704 119.800 0.163 0.000 2.408 314 Q HA 0.047 4.384 4.340 -0.005 0.000 0.205 314 Q C 1.412 177.466 176.000 0.090 0.000 0.919 314 Q CA 0.881 56.770 55.803 0.143 0.000 0.932 314 Q CB -0.086 28.713 28.738 0.102 0.000 1.058 314 Q HN 0.217 nan 8.270 nan 0.000 0.517 315 T N 0.584 115.176 114.554 0.063 0.000 2.978 315 T HA -0.020 4.327 4.350 -0.005 0.000 0.262 315 T C 1.579 176.290 174.700 0.018 0.000 1.063 315 T CA 0.471 62.582 62.100 0.020 0.000 1.140 315 T CB 0.118 69.002 68.868 0.027 0.000 0.886 315 T HN 0.106 nan 8.240 nan 0.000 0.470 316 I N 1.220 121.814 120.570 0.040 0.000 2.876 316 I HA 0.095 4.262 4.170 -0.005 0.000 0.264 316 I C 2.111 178.264 176.117 0.060 0.000 1.204 316 I CA 0.896 62.219 61.300 0.038 0.000 1.485 316 I CB 0.027 38.048 38.000 0.035 0.000 1.103 316 I HN 0.021 nan 8.210 nan 0.000 0.446 317 E N 0.452 120.714 120.200 0.102 0.000 2.285 317 E HA 0.009 4.356 4.350 -0.005 0.000 0.194 317 E C 2.098 178.840 176.600 0.237 0.000 0.997 317 E CA 1.061 57.581 56.400 0.200 0.000 0.845 317 E CB -0.065 29.800 29.700 0.276 0.000 0.782 317 E HN 0.471 nan 8.360 nan 0.000 0.491 318 A N 0.401 123.238 122.820 0.028 0.000 1.975 318 A HA 0.012 4.329 4.320 -0.005 0.000 0.215 318 A C 1.902 179.449 177.584 -0.062 0.000 1.170 318 A CA 0.653 52.578 52.037 -0.186 0.000 0.656 318 A CB -0.196 18.637 19.000 -0.279 0.000 0.821 318 A HN 0.285 nan 8.150 nan 0.000 0.449 319 I N -0.312 120.255 120.570 -0.006 0.000 2.617 319 I HA -0.129 4.038 4.170 -0.005 0.000 0.256 319 I C 2.431 178.560 176.117 0.020 0.000 1.167 319 I CA 1.092 62.397 61.300 0.007 0.000 1.469 319 I CB -1.062 36.944 38.000 0.010 0.000 1.098 319 I HN 0.514 nan 8.210 nan 0.000 0.436 320 Q N 0.354 120.170 119.800 0.026 0.000 2.123 320 Q HA -0.194 4.142 4.340 -0.005 0.000 0.199 320 Q C 1.839 177.797 176.000 -0.071 0.000 0.966 320 Q CA 1.414 57.199 55.803 -0.030 0.000 0.845 320 Q CB 0.075 28.776 28.738 -0.062 0.000 0.907 320 Q HN 0.554 nan 8.270 nan 0.000 0.439 321 H N -1.473 117.629 119.070 0.054 0.000 2.548 321 H HA 0.150 4.703 4.556 -0.005 0.000 0.268 321 H C 1.401 176.752 175.328 0.039 0.000 0.975 321 H CA 0.761 56.858 56.048 0.080 0.000 1.195 321 H CB 0.450 30.312 29.762 0.167 0.000 1.397 321 H HN 0.306 nan 8.280 nan 0.000 0.572 322 A N 0.900 123.779 122.820 0.099 0.000 1.984 322 A HA -0.050 4.267 4.320 -0.005 0.000 0.214 322 A C 2.001 179.611 177.584 0.043 0.000 1.173 322 A CA 0.847 52.917 52.037 0.055 0.000 0.673 322 A CB -0.002 19.011 19.000 0.022 0.000 0.830 322 A HN 0.466 nan 8.150 nan 0.000 0.453 323 K N -0.769 119.650 120.400 0.032 0.000 2.314 323 K HA 0.388 4.705 4.320 -0.005 0.000 0.198 323 K C 1.717 178.330 176.600 0.020 0.000 1.045 323 K CA 0.958 57.259 56.287 0.023 0.000 0.988 323 K CB -0.137 32.372 32.500 0.015 0.000 0.783 323 K HN 0.173 nan 8.250 nan 0.000 0.484 324 A N 1.425 124.256 122.820 0.020 0.000 1.975 324 A HA 0.236 4.553 4.320 -0.005 0.000 0.215 324 A C 2.230 179.837 177.584 0.038 0.000 1.170 324 A CA 0.979 53.027 52.037 0.017 0.000 0.656 324 A CB -0.319 18.677 19.000 -0.007 0.000 0.821 324 A HN 0.415 nan 8.150 nan 0.000 0.449 325 A N -1.775 121.080 122.820 0.057 0.000 2.275 325 A HA 0.314 4.631 4.320 -0.005 0.000 0.212 325 A C 0.939 178.551 177.584 0.047 0.000 1.201 325 A CA 0.722 52.796 52.037 0.063 0.000 0.843 325 A CB -0.328 18.725 19.000 0.088 0.000 0.873 325 A HN 0.502 nan 8.150 nan 0.000 0.492 326 Q N -1.176 118.647 119.800 0.039 0.000 2.468 326 Q HA -0.162 4.175 4.340 -0.005 0.000 0.256 326 Q C 0.053 176.072 176.000 0.031 0.000 0.984 326 Q CA 0.582 56.404 55.803 0.031 0.000 1.110 326 Q CB -2.337 26.416 28.738 0.026 0.000 1.527 326 Q HN 0.934 nan 8.270 nan 0.000 0.535 327 V N -1.879 118.056 119.914 0.036 0.000 2.455 327 V HA 0.436 4.553 4.120 -0.005 0.000 0.273 327 V C -2.020 174.091 176.094 0.029 0.000 1.045 327 V CA -1.828 60.491 62.300 0.032 0.000 0.976 327 V CB 0.731 32.575 31.823 0.037 0.000 0.993 327 V HN -0.082 nan 8.190 nan 0.000 0.475 328 P HA 0.245 nan 4.420 nan 0.000 0.264 328 P C -0.109 177.209 177.300 0.029 0.000 1.229 328 P CA 0.129 63.246 63.100 0.028 0.000 0.780 328 P CB 0.661 32.376 31.700 0.025 0.000 0.808 329 V N 2.499 122.433 119.914 0.034 0.000 2.716 329 V HA 0.632 4.748 4.120 -0.005 0.000 0.304 329 V C -0.172 175.950 176.094 0.046 0.000 1.053 329 V CA -0.714 61.607 62.300 0.035 0.000 0.984 329 V CB 1.987 33.827 31.823 0.028 0.000 1.021 329 V HN 0.128 nan 8.190 nan 0.000 0.467 330 V N 3.236 123.178 119.914 0.047 0.000 2.680 330 V HA 0.534 4.651 4.120 -0.005 0.000 0.309 330 V C -0.227 175.902 176.094 0.057 0.000 1.052 330 V CA -0.595 61.739 62.300 0.056 0.000 0.908 330 V CB 1.943 33.796 31.823 0.050 0.000 1.001 330 V HN 0.811 nan 8.190 nan 0.000 0.431 331 V N 3.298 123.255 119.914 0.071 0.000 2.370 331 V HA 0.686 4.802 4.120 -0.005 0.000 0.283 331 V C 0.429 176.547 176.094 0.040 0.000 1.023 331 V CA -0.426 61.913 62.300 0.064 0.000 0.857 331 V CB 1.551 33.426 31.823 0.087 0.000 0.985 331 V HN 0.998 nan 8.190 nan 0.000 0.443 332 A N 5.164 127.993 122.820 0.014 0.000 2.412 332 A HA 0.607 4.924 4.320 -0.005 0.000 0.334 332 A C -0.158 177.389 177.584 -0.062 0.000 1.419 332 A CA -0.454 51.568 52.037 -0.024 0.000 0.930 332 A CB 0.391 19.388 19.000 -0.004 0.000 1.149 332 A HN 0.757 nan 8.150 nan 0.000 0.515 333 V N 4.044 123.871 119.914 -0.145 0.000 2.302 333 V HA 0.024 4.140 4.120 -0.005 0.000 0.244 333 V C 0.956 176.939 176.094 -0.185 0.000 1.160 333 V CA -0.455 61.707 62.300 -0.230 0.000 1.127 333 V CB -1.192 30.308 31.823 -0.540 0.000 1.253 333 V HN 0.888 nan 8.190 nan 0.000 0.496 334 N N 3.223 121.852 118.700 -0.119 0.000 2.326 334 N HA 0.093 4.830 4.740 -0.005 0.000 0.239 334 N C 0.242 175.695 175.510 -0.096 0.000 1.301 334 N CA -0.286 52.706 53.050 -0.096 0.000 0.909 334 N CB 0.279 38.721 38.487 -0.074 0.000 1.156 334 N HN 0.615 nan 8.380 nan 0.000 0.462 335 K N 1.071 121.426 120.400 -0.075 0.000 3.619 335 K HA -0.143 4.174 4.320 -0.005 0.000 0.275 335 K C 0.305 176.885 176.600 -0.033 0.000 0.993 335 K CA -0.024 56.226 56.287 -0.061 0.000 0.787 335 K CB -0.798 31.655 32.500 -0.078 0.000 1.431 335 K HN 0.481 nan 8.250 nan 0.000 0.451 336 I N 1.409 121.969 120.570 -0.017 0.000 3.793 336 I HA -0.077 4.090 4.170 -0.005 0.000 0.315 336 I C 1.450 177.558 176.117 -0.015 0.000 1.275 336 I CA 1.263 62.572 61.300 0.014 0.000 1.214 336 I CB -0.099 37.928 38.000 0.045 0.000 1.018 336 I HN 0.453 nan 8.210 nan 0.000 0.439 337 D N -0.072 120.311 120.400 -0.029 0.000 2.354 337 D HA -0.155 4.482 4.640 -0.005 0.000 0.209 337 D C 1.732 178.017 176.300 -0.024 0.000 1.015 337 D CA 0.190 54.171 54.000 -0.030 0.000 0.867 337 D CB 0.028 40.805 40.800 -0.038 0.000 0.933 337 D HN 0.246 nan 8.370 nan 0.000 0.520 338 K N 0.585 120.970 120.400 -0.024 0.000 2.116 338 K HA 0.093 4.410 4.320 -0.005 0.000 0.203 338 K C -1.412 175.177 176.600 -0.017 0.000 1.052 338 K CA -0.014 56.260 56.287 -0.022 0.000 0.952 338 K CB -0.444 32.038 32.500 -0.029 0.000 0.729 338 K HN 0.119 nan 8.250 nan 0.000 0.446 339 P HA -0.054 nan 4.420 nan 0.000 0.269 339 P C -0.866 176.427 177.300 -0.012 0.000 1.209 339 P CA -0.016 63.078 63.100 -0.011 0.000 0.776 339 P CB 0.570 32.267 31.700 -0.006 0.000 0.876 340 E N 2.605 122.799 120.200 -0.011 0.000 2.529 340 E HA 0.044 4.391 4.350 -0.005 0.000 0.259 340 E C 0.175 176.769 176.600 -0.011 0.000 0.966 340 E CA 0.724 57.118 56.400 -0.010 0.000 0.937 340 E CB -0.019 29.676 29.700 -0.009 0.000 0.923 340 E HN 0.643 nan 8.360 nan 0.000 0.468 341 A N 4.411 127.224 122.820 -0.011 0.000 2.687 341 A HA -0.252 4.065 4.320 -0.005 0.000 0.299 341 A C -0.113 177.462 177.584 -0.015 0.000 1.497 341 A CA 1.317 53.346 52.037 -0.012 0.000 0.751 341 A CB -1.579 17.415 19.000 -0.010 0.000 1.048 341 A HN 0.608 nan 8.150 nan 0.000 0.464 342 D N 0.763 121.153 120.400 -0.017 0.000 2.414 342 D HA 0.543 5.180 4.640 -0.005 0.000 0.232 342 D C -1.612 174.674 176.300 -0.022 0.000 1.070 342 D CA -1.185 52.802 54.000 -0.022 0.000 0.839 342 D CB 1.038 41.823 40.800 -0.024 0.000 1.079 342 D HN 0.309 nan 8.370 nan 0.000 0.521 343 P HA 0.171 nan 4.420 nan 0.000 0.270 343 P C -0.904 176.381 177.300 -0.026 0.000 1.242 343 P CA -0.271 62.816 63.100 -0.022 0.000 0.768 343 P CB 0.925 32.613 31.700 -0.020 0.000 0.820 344 D N 2.972 123.357 120.400 -0.025 0.000 2.359 344 D HA 0.154 4.791 4.640 -0.005 0.000 0.230 344 D C -0.210 176.074 176.300 -0.026 0.000 1.118 344 D CA -0.515 53.467 54.000 -0.030 0.000 0.844 344 D CB 0.528 41.310 40.800 -0.030 0.000 1.059 344 D HN 0.143 nan 8.370 nan 0.000 0.493 345 R N 3.029 123.511 120.500 -0.030 0.000 2.207 345 R HA 0.338 4.675 4.340 -0.005 0.000 0.334 345 R C -0.554 175.730 176.300 -0.027 0.000 1.013 345 R CA -0.891 55.194 56.100 -0.024 0.000 0.858 345 R CB 1.411 31.696 30.300 -0.025 0.000 1.094 345 R HN 0.266 nan 8.270 nan 0.000 0.457 346 V N 4.144 124.049 119.914 -0.014 0.000 2.572 346 V HA -0.010 4.107 4.120 -0.005 0.000 0.291 346 V C 1.134 177.232 176.094 0.005 0.000 1.039 346 V CA -0.014 62.282 62.300 -0.007 0.000 1.055 346 V CB 0.691 32.527 31.823 0.021 0.000 0.969 346 V HN 0.874 nan 8.190 nan 0.000 0.482 347 K N 2.072 122.467 120.400 -0.008 0.000 3.129 347 K HA -0.193 4.124 4.320 -0.005 0.000 0.273 347 K C 0.446 177.048 176.600 0.003 0.000 1.123 347 K CA 0.913 57.212 56.287 0.020 0.000 0.800 347 K CB -0.625 31.939 32.500 0.107 0.000 1.238 347 K HN 1.056 nan 8.250 nan 0.000 0.492 348 N N 0.502 119.186 118.700 -0.026 0.000 2.671 348 N HA 0.193 4.930 4.740 -0.005 0.000 0.303 348 N C -0.647 174.839 175.510 -0.040 0.000 1.277 348 N CA -0.698 52.337 53.050 -0.026 0.000 0.933 348 N CB 0.747 39.218 38.487 -0.027 0.000 1.190 348 N HN 0.269 nan 8.380 nan 0.000 0.600 349 E N -0.057 120.120 120.200 -0.039 0.000 2.249 349 E HA 0.487 4.834 4.350 -0.005 0.000 0.280 349 E C -0.803 175.756 176.600 -0.067 0.000 1.016 349 E CA -0.866 55.503 56.400 -0.051 0.000 0.830 349 E CB 1.402 31.076 29.700 -0.043 0.000 1.081 349 E HN 0.379 nan 8.360 nan 0.000 0.395 350 L N 2.327 123.497 121.223 -0.087 0.000 2.358 350 L HA 0.501 4.838 4.340 -0.005 0.000 0.268 350 L C -0.585 176.193 176.870 -0.153 0.000 1.032 350 L CA -0.255 54.519 54.840 -0.110 0.000 0.805 350 L CB 2.034 44.028 42.059 -0.108 0.000 1.253 350 L HN 0.836 nan 8.230 nan 0.000 0.452 351 S N 1.345 116.935 115.700 -0.184 0.000 2.356 351 S HA 0.580 5.047 4.470 -0.005 0.000 0.171 351 S C -0.708 173.694 174.600 -0.330 0.000 1.399 351 S CA -0.788 57.260 58.200 -0.254 0.000 1.225 351 S CB 0.414 63.519 63.200 -0.158 0.000 1.271 351 S HN 0.639 nan 8.310 nan 0.000 0.427 352 Q N 0.946 120.448 119.800 -0.498 0.000 2.456 352 Q HA 0.625 4.962 4.340 -0.005 0.000 0.283 352 Q C -1.770 173.738 176.000 -0.820 0.000 1.084 352 Q CA -0.826 54.641 55.803 -0.559 0.000 0.801 352 Q CB 2.182 30.623 28.738 -0.493 0.000 1.434 352 Q HN 0.698 nan 8.270 nan 0.000 0.419 353 Y N -1.197 118.944 120.300 -0.265 0.000 2.587 353 Y HA 0.772 5.319 4.550 -0.005 0.000 0.337 353 Y C 0.751 176.695 175.900 0.073 0.000 1.065 353 Y CA 0.004 58.142 58.100 0.064 0.000 1.126 353 Y CB 2.320 40.861 38.460 0.134 0.000 1.279 353 Y HN 0.790 nan 8.280 nan 0.000 0.489 354 G N 0.176 109.340 108.800 0.606 0.000 3.394 354 G HA2 0.032 3.989 3.960 -0.005 0.000 0.132 354 G HA3 0.032 3.989 3.960 -0.005 0.000 0.132 354 G C -0.952 174.047 174.900 0.165 0.000 1.220 354 G CA -0.506 44.825 45.100 0.386 0.000 1.421 354 G HN 0.545 nan 8.290 nan 0.000 0.711 355 I N 3.149 123.766 120.570 0.079 0.000 2.270 355 I HA 0.282 4.449 4.170 -0.005 0.000 0.300 355 I C 1.096 176.947 176.117 -0.443 0.000 1.186 355 I CA -0.428 60.788 61.300 -0.140 0.000 1.431 355 I CB 0.196 38.141 38.000 -0.091 0.000 1.485 355 I HN 0.216 nan 8.210 nan 0.000 0.650 356 L N 7.825 128.825 121.223 -0.371 0.000 2.209 356 L HA 0.163 4.500 4.340 -0.005 0.000 0.207 356 L C -0.590 176.062 176.870 -0.363 0.000 1.094 356 L CA 1.286 55.850 54.840 -0.460 0.000 0.790 356 L CB -1.683 40.206 42.059 -0.284 0.000 0.932 356 L HN 0.413 nan 8.230 nan 0.000 0.447 357 P HA -0.091 nan 4.420 nan 0.000 0.231 357 P C 0.206 177.413 177.300 -0.155 0.000 1.158 357 P CA 0.960 63.953 63.100 -0.178 0.000 0.763 357 P CB 0.102 31.736 31.700 -0.109 0.000 0.805 358 E N -0.003 120.084 120.200 -0.187 0.000 2.939 358 E HA 0.128 4.475 4.350 -0.005 0.000 0.215 358 E C -0.266 176.252 176.600 -0.138 0.000 1.025 358 E CA -0.115 56.212 56.400 -0.122 0.000 1.259 358 E CB 0.265 29.915 29.700 -0.084 0.000 1.228 358 E HN 0.357 nan 8.360 nan 0.000 0.443 359 E N -1.216 118.859 120.200 -0.208 0.000 2.366 359 E HA 0.626 4.973 4.350 -0.005 0.000 0.278 359 E C -1.082 175.424 176.600 -0.156 0.000 0.923 359 E CA -0.705 55.603 56.400 -0.153 0.000 0.761 359 E CB 1.283 30.826 29.700 -0.261 0.000 1.231 359 E HN 0.071 nan 8.360 nan 0.000 0.443 360 W N -0.239 121.080 121.300 0.030 0.000 2.743 360 W HA 0.466 5.123 4.660 -0.005 0.000 0.434 360 W C 0.836 177.387 176.519 0.054 0.000 1.048 360 W CA -0.496 56.874 57.345 0.041 0.000 1.170 360 W CB 1.038 30.510 29.460 0.020 0.000 1.466 360 W HN 0.704 nan 8.180 nan 0.000 0.596 361 G N -0.261 108.803 108.800 0.440 0.000 2.603 361 G HA2 0.200 4.157 3.960 -0.005 0.000 0.214 361 G HA3 0.200 4.157 3.960 -0.005 0.000 0.214 361 G C 1.114 176.095 174.900 0.135 0.000 1.140 361 G CA 0.897 46.129 45.100 0.221 0.000 0.800 361 G HN 0.649 nan 8.290 nan 0.000 0.533 362 G N -0.042 108.832 108.800 0.123 0.000 2.662 362 G HA2 0.201 4.158 3.960 -0.005 0.000 0.212 362 G HA3 0.201 4.158 3.960 -0.005 0.000 0.212 362 G C 1.161 176.119 174.900 0.096 0.000 1.141 362 G CA 0.305 45.439 45.100 0.057 0.000 0.797 362 G HN 0.448 nan 8.290 nan 0.000 0.531 363 E N -0.272 120.029 120.200 0.169 0.000 3.286 363 E HA 0.395 4.742 4.350 -0.005 0.000 0.370 363 E C -0.120 176.553 176.600 0.122 0.000 0.516 363 E CA -0.029 56.458 56.400 0.144 0.000 1.885 363 E CB 0.556 30.364 29.700 0.180 0.000 2.150 363 E HN 0.161 nan 8.360 nan 0.000 0.509 364 S N -0.448 115.329 115.700 0.129 0.000 2.618 364 S HA 0.221 4.688 4.470 -0.005 0.000 0.277 364 S C -1.350 173.343 174.600 0.156 0.000 1.138 364 S CA -0.761 57.509 58.200 0.118 0.000 0.844 364 S CB 2.093 65.346 63.200 0.089 0.000 1.127 364 S HN 0.265 nan 8.310 nan 0.000 0.474 365 Q N 1.755 121.648 119.800 0.155 0.000 2.314 365 Q HA 0.498 4.835 4.340 -0.005 0.000 0.259 365 Q C -1.387 174.744 176.000 0.218 0.000 0.951 365 Q CA -0.633 55.285 55.803 0.192 0.000 0.909 365 Q CB 0.461 29.268 28.738 0.116 0.000 1.236 365 Q HN 0.681 nan 8.270 nan 0.000 0.444 366 F N 2.947 122.902 119.950 0.008 0.000 2.404 366 F HA 0.662 5.186 4.527 -0.005 0.000 0.339 366 F C -0.891 174.897 175.800 -0.021 0.000 1.105 366 F CA -1.123 56.865 58.000 -0.019 0.000 1.087 366 F CB 1.045 40.028 39.000 -0.027 0.000 1.143 366 F HN 0.159 nan 8.300 nan 0.000 0.491 367 V N 1.476 121.284 119.914 -0.177 0.000 2.525 367 V HA 0.354 4.471 4.120 -0.005 0.000 0.299 367 V C -0.717 175.263 176.094 -0.191 0.000 1.034 367 V CA -0.754 61.403 62.300 -0.238 0.000 0.863 367 V CB 1.099 32.841 31.823 -0.134 0.000 0.999 367 V HN 0.903 nan 8.190 nan 0.000 0.423 368 H N 3.485 122.417 119.070 -0.231 0.000 3.015 368 H HA 0.487 5.040 4.556 -0.005 0.000 0.268 368 H C -0.292 174.961 175.328 -0.125 0.000 1.113 368 H CA 0.239 56.203 56.048 -0.140 0.000 1.479 368 H CB 1.573 31.244 29.762 -0.151 0.000 1.493 368 H HN 0.638 nan 8.280 nan 0.000 0.486 369 V N 2.296 122.176 119.914 -0.057 0.000 2.994 369 V HA 0.310 4.426 4.120 -0.005 0.000 0.318 369 V C 0.344 176.390 176.094 -0.080 0.000 1.085 369 V CA -0.839 61.416 62.300 -0.076 0.000 0.998 369 V CB 2.128 33.901 31.823 -0.084 0.000 1.063 369 V HN 0.602 nan 8.190 nan 0.000 0.447 370 S N 0.134 115.765 115.700 -0.115 0.000 2.779 370 S HA 0.596 5.063 4.470 -0.005 0.000 0.293 370 S C 0.722 175.216 174.600 -0.177 0.000 1.150 370 S CA 0.143 58.269 58.200 -0.122 0.000 1.057 370 S CB 1.379 64.508 63.200 -0.118 0.000 1.021 370 S HN 1.050 nan 8.310 nan 0.000 0.485 371 A N 5.179 127.921 122.820 -0.130 0.000 1.972 371 A HA -0.019 4.298 4.320 -0.005 0.000 0.219 371 A C 1.922 179.436 177.584 -0.116 0.000 1.169 371 A CA 1.306 53.271 52.037 -0.120 0.000 0.635 371 A CB -0.217 18.748 19.000 -0.058 0.000 0.810 371 A HN 0.805 nan 8.150 nan 0.000 0.446 372 K N -0.906 119.440 120.400 -0.092 0.000 2.128 372 K HA 0.217 4.533 4.320 -0.005 0.000 0.202 372 K C 2.279 178.835 176.600 -0.074 0.000 1.050 372 K CA 0.788 57.058 56.287 -0.028 0.000 0.966 372 K CB -0.115 32.382 32.500 -0.004 0.000 0.759 372 K HN 0.375 nan 8.250 nan 0.000 0.454 373 A N 0.475 123.197 122.820 -0.162 0.000 1.898 373 A HA 0.136 4.453 4.320 -0.005 0.000 0.214 373 A C 1.650 178.996 177.584 -0.397 0.000 1.183 373 A CA 1.491 53.427 52.037 -0.169 0.000 0.622 373 A CB -0.386 18.543 19.000 -0.119 0.000 0.824 373 A HN 0.416 nan 8.150 nan 0.000 0.444 374 G N -1.995 106.412 108.800 -0.654 0.000 2.179 374 G HA2 -0.167 3.790 3.960 -0.005 0.000 0.220 374 G HA3 -0.167 3.790 3.960 -0.005 0.000 0.220 374 G C 0.469 175.127 174.900 -0.404 0.000 0.990 374 G CA 0.611 45.132 45.100 -0.965 0.000 0.646 374 G HN 1.101 nan 8.290 nan 0.000 0.517 375 T N -0.425 113.978 114.554 -0.251 0.000 2.832 375 T HA 0.571 4.918 4.350 -0.005 0.000 0.296 375 T C 1.528 176.152 174.700 -0.127 0.000 0.968 375 T CA 1.794 63.806 62.100 -0.145 0.000 1.107 375 T CB 0.620 69.426 68.868 -0.104 0.000 0.916 375 T HN 2.076 nan 8.240 nan 0.000 0.517 376 G N 4.093 112.835 108.800 -0.097 0.000 2.157 376 G HA2 -0.192 3.765 3.960 -0.005 0.000 0.239 376 G HA3 -0.192 3.765 3.960 -0.005 0.000 0.239 376 G C 0.796 175.654 174.900 -0.071 0.000 0.982 376 G CA 0.271 45.320 45.100 -0.084 0.000 0.650 376 G HN 0.724 nan 8.290 nan 0.000 0.527 377 I N 0.301 120.829 120.570 -0.070 0.000 2.716 377 I HA 0.025 4.191 4.170 -0.005 0.000 0.259 377 I C 2.268 178.387 176.117 0.003 0.000 1.172 377 I CA 1.105 62.386 61.300 -0.032 0.000 1.478 377 I CB -0.013 37.965 38.000 -0.036 0.000 1.104 377 I HN 0.233 nan 8.210 nan 0.000 0.439 378 D N 1.085 121.480 120.400 -0.008 0.000 2.178 378 D HA -0.193 4.444 4.640 -0.005 0.000 0.202 378 D C 1.780 178.076 176.300 -0.007 0.000 0.974 378 D CA 1.164 55.164 54.000 0.001 0.000 0.841 378 D CB 0.282 41.078 40.800 -0.006 0.000 0.953 378 D HN 0.523 nan 8.370 nan 0.000 0.478 379 E N 0.190 120.375 120.200 -0.024 0.000 2.447 379 E HA -0.080 4.267 4.350 -0.005 0.000 0.195 379 E C 2.260 178.847 176.600 -0.022 0.000 1.028 379 E CA -0.059 56.322 56.400 -0.032 0.000 0.876 379 E CB -0.217 29.446 29.700 -0.062 0.000 0.885 379 E HN 0.215 nan 8.360 nan 0.000 0.500 380 L N 1.073 122.292 121.223 -0.008 0.000 2.068 380 L HA 0.046 4.383 4.340 -0.005 0.000 0.204 380 L C 2.152 179.047 176.870 0.042 0.000 1.076 380 L CA 1.339 56.189 54.840 0.017 0.000 0.753 380 L CB -0.318 41.757 42.059 0.027 0.000 0.910 380 L HN 0.077 nan 8.230 nan 0.000 0.439 381 L N -0.409 120.844 121.223 0.050 0.000 2.376 381 L HA -0.091 4.246 4.340 -0.005 0.000 0.219 381 L C 1.782 178.661 176.870 0.016 0.000 1.133 381 L CA 0.953 55.821 54.840 0.047 0.000 0.816 381 L CB -0.494 41.601 42.059 0.060 0.000 0.933 381 L HN 0.348 nan 8.230 nan 0.000 0.449 382 D N -0.107 120.299 120.400 0.011 0.000 2.301 382 D HA -0.012 4.625 4.640 -0.005 0.000 0.206 382 D C 2.115 178.417 176.300 0.003 0.000 0.979 382 D CA 0.907 54.909 54.000 0.003 0.000 0.874 382 D CB 0.365 41.164 40.800 -0.001 0.000 0.968 382 D HN 0.150 nan 8.370 nan 0.000 0.510 383 A N -0.059 122.763 122.820 0.004 0.000 2.067 383 A HA 0.060 4.377 4.320 -0.005 0.000 0.217 383 A C 2.133 179.724 177.584 0.011 0.000 1.156 383 A CA 0.534 52.577 52.037 0.009 0.000 0.683 383 A CB -0.448 18.557 19.000 0.008 0.000 0.808 383 A HN 0.318 nan 8.150 nan 0.000 0.455 384 I N -1.227 119.346 120.570 0.004 0.000 2.852 384 I HA -0.063 4.104 4.170 -0.005 0.000 0.264 384 I C 2.178 178.282 176.117 -0.021 0.000 1.179 384 I CA 0.376 61.668 61.300 -0.013 0.000 1.480 384 I CB 0.030 38.005 38.000 -0.040 0.000 1.111 384 I HN 0.309 nan 8.210 nan 0.000 0.441 385 L N 0.504 121.718 121.223 -0.014 0.000 2.131 385 L HA -0.042 4.295 4.340 -0.005 0.000 0.206 385 L C 2.127 178.995 176.870 -0.003 0.000 1.087 385 L CA 1.637 56.469 54.840 -0.012 0.000 0.767 385 L CB -0.158 41.897 42.059 -0.007 0.000 0.917 385 L HN 0.127 nan 8.230 nan 0.000 0.441 386 L N -1.025 120.200 121.223 0.003 0.000 2.551 386 L HA -0.097 4.240 4.340 -0.005 0.000 0.228 386 L C 2.058 178.935 176.870 0.012 0.000 1.153 386 L CA 0.588 55.434 54.840 0.010 0.000 0.851 386 L CB -0.165 41.903 42.059 0.015 0.000 0.959 386 L HN 0.398 nan 8.230 nan 0.000 0.451 387 Q N -1.037 118.768 119.800 0.008 0.000 2.316 387 Q HA 0.184 4.521 4.340 -0.005 0.000 0.235 387 Q C 1.817 177.818 176.000 0.002 0.000 0.863 387 Q CA 0.539 56.348 55.803 0.009 0.000 0.939 387 Q CB 0.522 29.267 28.738 0.012 0.000 1.108 387 Q HN 0.342 nan 8.270 nan 0.000 0.522 388 A N 0.097 122.913 122.820 -0.007 0.000 2.275 388 A HA 0.090 4.407 4.320 -0.005 0.000 0.212 388 A C 0.450 178.030 177.584 -0.006 0.000 1.201 388 A CA -0.016 52.013 52.037 -0.012 0.000 0.843 388 A CB 0.040 19.024 19.000 -0.028 0.000 0.873 388 A HN 0.173 nan 8.150 nan 0.000 0.492 389 E N 1.065 121.265 120.200 -0.001 0.000 1.775 389 E HA 0.343 4.690 4.350 -0.005 0.000 0.266 389 E C -0.177 176.426 176.600 0.004 0.000 1.191 389 E CA 0.047 56.448 56.400 0.002 0.000 1.048 389 E CB -0.348 29.354 29.700 0.004 0.000 1.081 389 E HN 0.399 nan 8.360 nan 0.000 0.434 390 V N 1.115 121.031 119.914 0.003 0.000 3.158 390 V HA 0.449 4.566 4.120 -0.005 0.000 0.311 390 V C 0.418 176.515 176.094 0.006 0.000 1.181 390 V CA -1.027 61.276 62.300 0.005 0.000 1.054 390 V CB 1.450 33.276 31.823 0.005 0.000 1.085 390 V HN 0.391 nan 8.190 nan 0.000 0.446 391 L N 0.136 121.364 121.223 0.007 0.000 2.554 391 L HA 0.376 4.713 4.340 -0.005 0.000 0.225 391 L C 1.999 178.875 176.870 0.009 0.000 1.104 391 L CA 1.102 55.947 54.840 0.008 0.000 0.866 391 L CB -0.434 41.631 42.059 0.009 0.000 1.047 391 L HN 0.793 nan 8.230 nan 0.000 0.468 392 E N 0.159 120.364 120.200 0.009 0.000 2.510 392 E HA -0.092 4.255 4.350 -0.005 0.000 0.202 392 E C 1.550 178.156 176.600 0.009 0.000 1.072 392 E CA 0.655 57.061 56.400 0.009 0.000 0.883 392 E CB -0.172 29.533 29.700 0.009 0.000 0.818 392 E HN 0.565 nan 8.360 nan 0.000 0.548 393 L N -0.315 120.913 121.223 0.008 0.000 2.607 393 L HA 0.149 4.485 4.340 -0.005 0.000 0.228 393 L C 1.948 178.825 176.870 0.012 0.000 1.123 393 L CA 0.247 55.092 54.840 0.009 0.000 0.890 393 L CB 0.024 42.087 42.059 0.007 0.000 1.103 393 L HN -0.030 nan 8.230 nan 0.000 0.468 394 K N 0.498 120.905 120.400 0.013 0.000 2.537 394 K HA 0.323 4.640 4.320 -0.005 0.000 0.216 394 K C 1.943 178.553 176.600 0.016 0.000 1.349 394 K CA 0.929 57.225 56.287 0.015 0.000 0.841 394 K CB -0.514 31.994 32.500 0.013 0.000 1.659 394 K HN -0.131 nan 8.250 nan 0.000 0.435 395 A N 1.833 124.663 122.820 0.015 0.000 1.870 395 A HA -0.135 4.182 4.320 -0.005 0.000 0.219 395 A C 1.898 179.493 177.584 0.019 0.000 1.224 395 A CA 2.162 54.209 52.037 0.017 0.000 0.650 395 A CB -1.354 17.655 19.000 0.015 0.000 0.836 395 A HN 0.198 nan 8.150 nan 0.000 0.454 396 V N -1.110 118.815 119.914 0.018 0.000 3.947 396 V HA -0.090 4.027 4.120 -0.005 0.000 0.232 396 V C 1.760 177.867 176.094 0.021 0.000 0.792 396 V CA 1.954 64.266 62.300 0.019 0.000 0.959 396 V CB -0.314 31.519 31.823 0.017 0.000 1.043 396 V HN 0.868 nan 8.190 nan 0.000 0.360 397 R N -1.971 118.540 120.500 0.018 0.000 3.943 397 R HA -0.267 4.069 4.340 -0.005 0.000 0.459 397 R C 1.488 177.799 176.300 0.018 0.000 0.939 397 R CA 1.533 57.641 56.100 0.013 0.000 1.515 397 R CB -1.789 28.519 30.300 0.014 0.000 2.164 397 R HN 0.706 nan 8.270 nan 0.000 0.516 398 K N 0.716 121.134 120.400 0.030 0.000 2.074 398 K HA -0.087 4.229 4.320 -0.005 0.000 0.209 398 K C 1.478 178.103 176.600 0.042 0.000 1.048 398 K CA 1.451 57.765 56.287 0.044 0.000 0.926 398 K CB -0.211 32.313 32.500 0.040 0.000 0.713 398 K HN 0.384 nan 8.250 nan 0.000 0.444 399 G N 1.078 109.893 108.800 0.027 0.000 2.664 399 G HA2 0.076 4.033 3.960 -0.005 0.000 0.242 399 G HA3 0.076 4.033 3.960 -0.005 0.000 0.242 399 G C -0.013 174.892 174.900 0.010 0.000 1.225 399 G CA -0.593 44.520 45.100 0.023 0.000 0.849 399 G HN -0.032 nan 8.290 nan 0.000 0.581 400 M N 1.017 120.625 119.600 0.013 0.000 2.252 400 M HA 0.165 4.642 4.480 -0.005 0.000 0.348 400 M C 1.047 177.342 176.300 -0.007 0.000 1.334 400 M CA -0.535 54.766 55.300 0.001 0.000 1.071 400 M CB 0.385 32.994 32.600 0.016 0.000 1.763 400 M HN 0.621 nan 8.290 nan 0.000 0.452 401 A N 4.125 126.927 122.820 -0.029 0.000 2.550 401 A HA 0.199 4.516 4.320 -0.005 0.000 0.263 401 A C 0.425 178.013 177.584 0.007 0.000 1.065 401 A CA 0.126 52.150 52.037 -0.023 0.000 0.786 401 A CB -0.717 18.256 19.000 -0.044 0.000 0.985 401 A HN 0.791 nan 8.150 nan 0.000 0.518 402 S N 2.489 118.200 115.700 0.018 0.000 2.530 402 S HA 0.842 5.309 4.470 -0.005 0.000 0.322 402 S C 0.292 174.919 174.600 0.045 0.000 1.085 402 S CA -0.000 58.227 58.200 0.045 0.000 1.096 402 S CB 1.559 64.790 63.200 0.052 0.000 0.988 402 S HN 1.740 nan 8.310 nan 0.000 0.466 403 G N 1.553 110.387 108.800 0.057 0.000 2.696 403 G HA2 0.835 4.792 3.960 -0.005 0.000 0.151 403 G HA3 0.835 4.792 3.960 -0.005 0.000 0.151 403 G C -1.174 173.739 174.900 0.022 0.000 1.197 403 G CA -0.165 44.954 45.100 0.031 0.000 1.053 403 G HN 1.621 nan 8.290 nan 0.000 0.546 404 A N -1.654 121.153 122.820 -0.022 0.000 2.608 404 A HA 0.748 5.065 4.320 -0.005 0.000 0.292 404 A C -0.501 177.043 177.584 -0.066 0.000 1.066 404 A CA -0.092 51.903 52.037 -0.071 0.000 0.676 404 A CB 0.786 19.701 19.000 -0.141 0.000 1.277 404 A HN 1.425 nan 8.150 nan 0.000 0.413 405 V N 0.164 120.025 119.914 -0.088 0.000 3.751 405 V HA 0.305 4.422 4.120 -0.005 0.000 0.274 405 V C 0.765 176.815 176.094 -0.073 0.000 0.960 405 V CA 0.473 62.730 62.300 -0.071 0.000 0.960 405 V CB 0.629 32.400 31.823 -0.086 0.000 1.244 405 V HN 0.841 nan 8.190 nan 0.000 0.417 406 I N -1.111 119.426 120.570 -0.054 0.000 3.685 406 I HA 0.316 4.483 4.170 -0.005 0.000 0.258 406 I C 0.336 176.412 176.117 -0.068 0.000 1.135 406 I CA 0.396 61.657 61.300 -0.066 0.000 1.436 406 I CB 0.171 38.135 38.000 -0.061 0.000 1.670 406 I HN 0.631 nan 8.210 nan 0.000 0.424 407 E N -0.487 119.704 120.200 -0.015 0.000 2.366 407 E HA 0.468 4.815 4.350 -0.005 0.000 0.278 407 E C -0.983 175.717 176.600 0.166 0.000 0.923 407 E CA -0.406 56.005 56.400 0.020 0.000 0.761 407 E CB 2.094 31.737 29.700 -0.094 0.000 1.231 407 E HN 0.054 nan 8.360 nan 0.000 0.443 408 S N 1.834 117.606 115.700 0.121 0.000 2.790 408 S HA 0.460 4.927 4.470 -0.005 0.000 0.202 408 S C -0.393 174.309 174.600 0.171 0.000 1.383 408 S CA -0.869 57.388 58.200 0.095 0.000 1.026 408 S CB -0.824 62.361 63.200 -0.026 0.000 1.253 408 S HN 0.461 nan 8.310 nan 0.000 0.489 409 F N 0.143 120.060 119.950 -0.054 0.000 2.585 409 F HA 0.900 5.424 4.527 -0.005 0.000 0.350 409 F C -1.103 174.677 175.800 -0.033 0.000 1.074 409 F CA -1.900 56.075 58.000 -0.041 0.000 1.032 409 F CB 0.622 39.598 39.000 -0.040 0.000 1.330 409 F HN 0.085 nan 8.300 nan 0.000 0.495 410 L N 1.886 123.044 121.223 -0.109 0.000 2.296 410 L HA 0.381 4.718 4.340 -0.005 0.000 0.286 410 L C -0.445 176.300 176.870 -0.208 0.000 1.023 410 L CA -0.272 54.448 54.840 -0.200 0.000 0.812 410 L CB 1.015 43.039 42.059 -0.058 0.000 1.223 410 L HN 0.586 nan 8.230 nan 0.000 0.421 411 D N 1.121 121.348 120.400 -0.289 0.000 2.388 411 D HA 0.250 4.887 4.640 -0.005 0.000 0.254 411 D C 0.749 177.009 176.300 -0.067 0.000 1.111 411 D CA -0.345 53.557 54.000 -0.164 0.000 0.993 411 D CB 1.528 42.203 40.800 -0.209 0.000 1.118 411 D HN 0.379 nan 8.370 nan 0.000 0.502 412 K N 0.098 120.484 120.400 -0.023 0.000 2.076 412 K HA 0.067 4.384 4.320 -0.005 0.000 0.204 412 K C 1.638 178.226 176.600 -0.021 0.000 1.051 412 K CA 0.866 57.146 56.287 -0.012 0.000 0.949 412 K CB 0.127 32.630 32.500 0.005 0.000 0.726 412 K HN 0.435 nan 8.250 nan 0.000 0.443 413 G N 0.419 109.203 108.800 -0.026 0.000 2.939 413 G HA2 -0.008 3.949 3.960 -0.005 0.000 0.210 413 G HA3 -0.008 3.949 3.960 -0.005 0.000 0.210 413 G C 0.535 175.413 174.900 -0.036 0.000 1.160 413 G CA -0.029 45.056 45.100 -0.025 0.000 0.770 413 G HN 0.016 nan 8.290 nan 0.000 0.543 414 R N -2.018 118.449 120.500 -0.056 0.000 2.947 414 R HA 0.645 4.982 4.340 -0.005 0.000 0.253 414 R C 0.941 177.192 176.300 -0.082 0.000 1.208 414 R CA 0.128 56.188 56.100 -0.067 0.000 1.012 414 R CB 0.523 30.773 30.300 -0.083 0.000 1.267 414 R HN 0.011 nan 8.270 nan 0.000 0.473 415 G N 0.222 108.972 108.800 -0.083 0.000 3.372 415 G HA2 0.292 4.249 3.960 -0.005 0.000 0.178 415 G HA3 0.292 4.249 3.960 -0.005 0.000 0.178 415 G C -2.078 172.742 174.900 -0.133 0.000 1.817 415 G CA -0.403 44.646 45.100 -0.084 0.000 0.996 415 G HN 0.526 nan 8.290 nan 0.000 0.559 416 P HA 0.353 nan 4.420 nan 0.000 0.276 416 P C -0.775 176.404 177.300 -0.202 0.000 1.264 416 P CA 0.042 63.049 63.100 -0.154 0.000 0.769 416 P CB 1.494 33.144 31.700 -0.084 0.000 0.840 417 V N 3.477 123.173 119.914 -0.363 0.000 2.769 417 V HA 0.732 4.849 4.120 -0.005 0.000 0.312 417 V C 0.245 176.159 176.094 -0.301 0.000 1.058 417 V CA -0.764 61.303 62.300 -0.388 0.000 0.952 417 V CB 1.932 33.404 31.823 -0.584 0.000 1.019 417 V HN 0.672 nan 8.190 nan 0.000 0.445 418 A N 1.776 124.531 122.820 -0.109 0.000 2.457 418 A HA 0.613 4.929 4.320 -0.005 0.000 0.283 418 A C -0.150 177.481 177.584 0.078 0.000 1.166 418 A CA -0.353 51.698 52.037 0.025 0.000 0.740 418 A CB 1.234 20.220 19.000 -0.023 0.000 1.181 418 A HN 0.820 nan 8.150 nan 0.000 0.446 419 T N 1.683 116.350 114.554 0.189 0.000 2.916 419 T HA 0.473 4.819 4.350 -0.005 0.000 0.303 419 T C 0.174 174.898 174.700 0.039 0.000 1.025 419 T CA 0.572 62.743 62.100 0.120 0.000 1.142 419 T CB -0.112 68.835 68.868 0.131 0.000 0.947 419 T HN 1.760 nan 8.240 nan 0.000 0.544 420 V N 3.730 123.654 119.914 0.017 0.000 2.914 420 V HA 0.787 4.904 4.120 -0.005 0.000 0.314 420 V C -0.867 175.219 176.094 -0.014 0.000 1.084 420 V CA -1.268 61.028 62.300 -0.007 0.000 0.963 420 V CB 1.796 33.614 31.823 -0.008 0.000 1.025 420 V HN 0.963 nan 8.190 nan 0.000 0.432 421 L N 4.620 125.828 121.223 -0.025 0.000 2.319 421 L HA 0.790 5.127 4.340 -0.005 0.000 0.281 421 L C -0.614 176.243 176.870 -0.021 0.000 1.005 421 L CA -0.740 54.085 54.840 -0.026 0.000 0.828 421 L CB 1.664 43.703 42.059 -0.035 0.000 1.227 421 L HN 0.862 nan 8.230 nan 0.000 0.415 422 V N 2.053 121.957 119.914 -0.017 0.000 2.347 422 V HA 0.508 4.625 4.120 -0.005 0.000 0.280 422 V C 0.906 176.994 176.094 -0.010 0.000 1.021 422 V CA -0.576 61.716 62.300 -0.012 0.000 0.847 422 V CB 1.081 32.895 31.823 -0.015 0.000 0.990 422 V HN 0.854 nan 8.190 nan 0.000 0.444 423 R N 2.437 122.936 120.500 -0.000 0.000 2.062 423 R HA 0.185 4.522 4.340 -0.005 0.000 0.231 423 R C 0.766 177.070 176.300 0.007 0.000 1.136 423 R CA 1.423 57.527 56.100 0.007 0.000 0.948 423 R CB 0.298 30.610 30.300 0.020 0.000 0.845 423 R HN 0.881 nan 8.270 nan 0.000 0.430 424 E N -1.347 118.858 120.200 0.009 0.000 2.392 424 E HA 0.404 4.751 4.350 -0.005 0.000 0.279 424 E C -1.146 175.453 176.600 -0.001 0.000 0.964 424 E CA -0.151 56.253 56.400 0.006 0.000 0.777 424 E CB 2.020 31.729 29.700 0.016 0.000 1.249 424 E HN 0.261 nan 8.360 nan 0.000 0.449 425 G N 0.781 109.576 108.800 -0.007 0.000 2.655 425 G HA2 -0.074 3.883 3.960 -0.005 0.000 0.680 425 G HA3 -0.074 3.883 3.960 -0.005 0.000 0.680 425 G C -0.704 174.166 174.900 -0.050 0.000 1.302 425 G CA -0.402 44.685 45.100 -0.022 0.000 0.872 425 G HN 0.717 nan 8.290 nan 0.000 0.540 426 T N -1.547 112.949 114.554 -0.097 0.000 2.841 426 T HA 0.709 5.056 4.350 -0.005 0.000 0.283 426 T C -0.329 174.173 174.700 -0.330 0.000 1.000 426 T CA -0.828 61.163 62.100 -0.180 0.000 0.977 426 T CB 1.824 70.584 68.868 -0.181 0.000 0.979 426 T HN 0.990 nan 8.240 nan 0.000 0.446 427 L N 3.443 124.504 121.223 -0.269 0.000 2.309 427 L HA 0.557 4.894 4.340 -0.005 0.000 0.282 427 L C 0.525 177.219 176.870 -0.294 0.000 1.036 427 L CA -0.682 54.015 54.840 -0.238 0.000 0.806 427 L CB 0.582 42.587 42.059 -0.090 0.000 1.220 427 L HN 0.659 nan 8.230 nan 0.000 0.429 428 H N 1.171 120.251 119.070 0.016 0.000 2.615 428 H HA 0.320 4.873 4.556 -0.005 0.000 0.346 428 H C 0.353 175.689 175.328 0.014 0.000 1.200 428 H CA -0.781 55.276 56.048 0.015 0.000 1.264 428 H CB 1.482 31.252 29.762 0.014 0.000 1.699 428 H HN 0.568 nan 8.280 nan 0.000 0.567 429 K N -0.203 120.291 120.400 0.157 0.000 2.362 429 K HA 0.040 4.357 4.320 -0.005 0.000 0.200 429 K C 1.114 177.754 176.600 0.066 0.000 1.046 429 K CA 1.199 57.535 56.287 0.082 0.000 0.952 429 K CB 0.295 32.830 32.500 0.058 0.000 0.753 429 K HN 0.497 nan 8.250 nan 0.000 0.466 430 G N 1.132 109.981 108.800 0.083 0.000 3.993 430 G HA2 0.038 3.995 3.960 -0.005 0.000 0.294 430 G HA3 0.038 3.995 3.960 -0.005 0.000 0.294 430 G C -1.173 173.770 174.900 0.072 0.000 1.043 430 G CA -0.443 44.692 45.100 0.059 0.000 0.839 430 G HN 0.039 nan 8.290 nan 0.000 0.516 431 D N 1.057 121.513 120.400 0.092 0.000 2.350 431 D HA 0.290 4.927 4.640 -0.005 0.000 0.249 431 D C 0.233 176.566 176.300 0.055 0.000 1.119 431 D CA -0.099 53.952 54.000 0.085 0.000 0.886 431 D CB 1.316 42.160 40.800 0.073 0.000 1.195 431 D HN -0.091 nan 8.370 nan 0.000 0.437 432 I N 3.169 123.770 120.570 0.051 0.000 2.304 432 I HA 0.227 4.394 4.170 -0.005 0.000 0.291 432 I C 0.056 176.199 176.117 0.043 0.000 1.018 432 I CA -0.772 60.554 61.300 0.044 0.000 1.260 432 I CB 0.740 38.763 38.000 0.039 0.000 1.390 432 I HN 0.000 nan 8.210 nan 0.000 0.475 433 V N 8.021 127.963 119.914 0.047 0.000 2.448 433 V HA 0.428 4.545 4.120 -0.005 0.000 0.295 433 V C -0.605 175.531 176.094 0.069 0.000 1.025 433 V CA -0.867 61.463 62.300 0.050 0.000 0.859 433 V CB 2.167 34.015 31.823 0.042 0.000 0.988 433 V HN 0.571 nan 8.190 nan 0.000 0.431 434 L N 7.918 129.182 121.223 0.068 0.000 2.313 434 L HA 0.502 4.838 4.340 -0.005 0.000 0.282 434 L C -0.200 176.741 176.870 0.117 0.000 1.092 434 L CA 0.708 55.601 54.840 0.087 0.000 0.831 434 L CB 0.293 42.390 42.059 0.063 0.000 1.159 434 L HN 0.819 nan 8.230 nan 0.000 0.442 435 C N 3.160 122.572 119.300 0.186 0.000 2.529 435 C HA 0.790 5.247 4.460 -0.005 0.000 0.329 435 C C 0.633 175.816 174.990 0.321 0.000 1.194 435 C CA -0.762 58.381 59.018 0.207 0.000 1.779 435 C CB 1.460 29.301 27.740 0.169 0.000 2.322 435 C HN 0.971 nan 8.230 nan 0.000 0.500 436 G N 1.678 110.600 108.800 0.204 0.000 2.329 436 G HA2 0.596 4.553 3.960 -0.005 0.000 0.309 436 G HA3 0.596 4.553 3.960 -0.005 0.000 0.309 436 G C -0.798 174.241 174.900 0.231 0.000 1.110 436 G CA 0.116 45.383 45.100 0.279 0.000 0.923 436 G HN 0.446 nan 8.290 nan 0.000 0.430 437 F N 0.189 120.221 119.950 0.136 0.000 2.450 437 F HA 0.410 4.934 4.527 -0.005 0.000 0.361 437 F C 1.722 177.629 175.800 0.179 0.000 1.092 437 F CA -1.045 57.035 58.000 0.134 0.000 1.105 437 F CB 1.128 40.205 39.000 0.128 0.000 1.458 437 F HN 0.518 nan 8.300 nan 0.000 0.496 438 E N -0.907 119.526 120.200 0.389 0.000 2.107 438 E HA -0.189 4.158 4.350 -0.005 0.000 0.191 438 E C 1.429 178.204 176.600 0.293 0.000 0.982 438 E CA 1.042 57.611 56.400 0.282 0.000 0.809 438 E CB -0.074 29.759 29.700 0.220 0.000 0.756 438 E HN 0.593 nan 8.360 nan 0.000 0.459 439 Y N -0.511 119.895 120.300 0.177 0.000 2.163 439 Y HA 0.175 4.722 4.550 -0.005 0.000 0.288 439 Y C 1.028 176.986 175.900 0.096 0.000 1.112 439 Y CA 1.524 59.684 58.100 0.100 0.000 1.104 439 Y CB 0.160 38.653 38.460 0.054 0.000 1.016 439 Y HN 0.008 nan 8.280 nan 0.000 0.497 440 G N -0.910 107.980 108.800 0.149 0.000 2.635 440 G HA2 0.318 4.275 3.960 -0.005 0.000 0.194 440 G HA3 0.318 4.275 3.960 -0.005 0.000 0.194 440 G C -1.435 173.537 174.900 0.120 0.000 1.198 440 G CA -1.184 43.934 45.100 0.031 0.000 0.972 440 G HN -0.065 nan 8.290 nan 0.000 0.520 441 R N 0.025 120.554 120.500 0.049 0.000 2.235 441 R HA 0.594 4.930 4.340 -0.005 0.000 0.338 441 R C -0.766 175.531 176.300 -0.005 0.000 1.087 441 R CA -0.019 56.118 56.100 0.061 0.000 0.948 441 R CB 1.124 31.446 30.300 0.038 0.000 1.099 441 R HN 0.253 nan 8.270 nan 0.000 0.483 442 V N 4.485 124.374 119.914 -0.043 0.000 2.531 442 V HA 0.489 4.606 4.120 -0.005 0.000 0.301 442 V C -0.150 175.945 176.094 0.003 0.000 1.034 442 V CA -1.073 61.130 62.300 -0.163 0.000 0.865 442 V CB 1.660 33.114 31.823 -0.615 0.000 0.995 442 V HN 0.686 nan 8.190 nan 0.000 0.424 443 R N 3.595 124.102 120.500 0.013 0.000 2.536 443 R HA 0.909 5.245 4.340 -0.005 0.000 0.279 443 R C -0.693 175.646 176.300 0.064 0.000 1.001 443 R CA -0.544 55.593 56.100 0.061 0.000 1.027 443 R CB 1.684 32.009 30.300 0.041 0.000 1.096 443 R HN 0.771 nan 8.270 nan 0.000 0.502 444 A N 3.995 126.867 122.820 0.085 0.000 2.427 444 A HA 0.489 4.806 4.320 -0.005 0.000 0.298 444 A C -0.405 177.213 177.584 0.056 0.000 1.036 444 A CA -0.945 51.137 52.037 0.076 0.000 0.701 444 A CB 1.406 20.474 19.000 0.113 0.000 1.250 444 A HN 0.768 nan 8.150 nan 0.000 0.412 445 M N 2.069 121.695 119.600 0.042 0.000 2.217 445 M HA 0.280 4.757 4.480 -0.005 0.000 0.354 445 M C 0.374 176.693 176.300 0.032 0.000 1.225 445 M CA 0.197 55.518 55.300 0.035 0.000 1.137 445 M CB 0.696 33.312 32.600 0.028 0.000 1.576 445 M HN 0.638 nan 8.290 nan 0.000 0.461 446 R N 2.516 123.035 120.500 0.032 0.000 2.345 446 R HA 0.096 4.433 4.340 -0.005 0.000 0.331 446 R C -0.504 175.809 176.300 0.022 0.000 1.067 446 R CA -0.478 55.638 56.100 0.027 0.000 0.962 446 R CB -0.317 30.001 30.300 0.030 0.000 0.987 446 R HN 0.523 nan 8.270 nan 0.000 0.451 447 N N 3.785 122.494 118.700 0.015 0.000 2.182 447 N HA -0.132 4.605 4.740 -0.005 0.000 0.283 447 N C 0.747 176.263 175.510 0.010 0.000 1.380 447 N CA 0.573 53.629 53.050 0.010 0.000 0.874 447 N CB 0.373 38.862 38.487 0.003 0.000 1.190 447 N HN 0.524 nan 8.380 nan 0.000 0.494 448 E N 0.675 120.882 120.200 0.011 0.000 2.107 448 E HA -0.117 4.230 4.350 -0.005 0.000 0.191 448 E C 0.466 177.069 176.600 0.006 0.000 0.982 448 E CA 0.437 56.843 56.400 0.010 0.000 0.809 448 E CB 0.159 29.865 29.700 0.010 0.000 0.756 448 E HN 0.387 nan 8.360 nan 0.000 0.459 449 L N 0.642 121.867 121.223 0.004 0.000 2.278 449 L HA 0.370 4.707 4.340 -0.005 0.000 0.287 449 L C 0.518 177.387 176.870 -0.001 0.000 1.072 449 L CA 1.023 55.863 54.840 0.001 0.000 0.819 449 L CB 0.474 42.533 42.059 0.000 0.000 1.176 449 L HN 0.280 nan 8.230 nan 0.000 0.435 450 G N 4.494 113.293 108.800 -0.002 0.000 2.512 450 G HA2 -0.151 3.806 3.960 -0.005 0.000 0.210 450 G HA3 -0.151 3.806 3.960 -0.005 0.000 0.210 450 G C -0.931 173.968 174.900 -0.002 0.000 1.295 450 G CA -0.370 44.727 45.100 -0.005 0.000 0.934 450 G HN 0.677 nan 8.290 nan 0.000 0.554 451 Q N 0.923 120.720 119.800 -0.005 0.000 2.363 451 Q HA 0.440 4.777 4.340 -0.005 0.000 0.265 451 Q C 1.132 177.130 176.000 -0.003 0.000 1.032 451 Q CA -0.146 55.657 55.803 -0.002 0.000 0.746 451 Q CB 1.757 30.494 28.738 -0.001 0.000 1.237 451 Q HN 0.704 nan 8.270 nan 0.000 0.475 452 E N 1.399 121.601 120.200 0.003 0.000 2.016 452 E HA -0.048 4.299 4.350 -0.005 0.000 0.190 452 E C 0.086 176.690 176.600 0.007 0.000 0.985 452 E CA 0.800 57.203 56.400 0.005 0.000 0.802 452 E CB -0.036 29.672 29.700 0.013 0.000 0.762 452 E HN 0.307 nan 8.360 nan 0.000 0.448 453 V N 2.599 122.521 119.914 0.013 0.000 2.353 453 V HA 0.211 4.328 4.120 -0.005 0.000 0.264 453 V C 0.065 176.168 176.094 0.015 0.000 1.049 453 V CA -0.140 62.169 62.300 0.016 0.000 0.896 453 V CB 0.449 32.285 31.823 0.023 0.000 1.025 453 V HN 0.167 nan 8.190 nan 0.000 0.475 454 L N 5.569 126.801 121.223 0.014 0.000 2.324 454 L HA 0.518 4.854 4.340 -0.005 0.000 0.274 454 L C 0.294 177.177 176.870 0.022 0.000 1.012 454 L CA -0.160 54.689 54.840 0.015 0.000 0.859 454 L CB 1.596 43.661 42.059 0.010 0.000 1.224 454 L HN 0.602 nan 8.230 nan 0.000 0.429 455 E N 1.496 121.708 120.200 0.021 0.000 2.280 455 E HA 0.578 4.925 4.350 -0.005 0.000 0.261 455 E C -0.197 176.411 176.600 0.014 0.000 1.088 455 E CA -0.800 55.613 56.400 0.021 0.000 0.915 455 E CB 1.560 31.275 29.700 0.024 0.000 1.141 455 E HN 0.607 nan 8.360 nan 0.000 0.433 456 A N 1.155 123.979 122.820 0.005 0.000 2.396 456 A HA 0.367 4.684 4.320 -0.005 0.000 0.279 456 A C 0.500 178.078 177.584 -0.009 0.000 1.165 456 A CA 0.092 52.125 52.037 -0.006 0.000 0.824 456 A CB -0.236 18.749 19.000 -0.025 0.000 1.100 456 A HN 0.595 nan 8.150 nan 0.000 0.516 457 G N 3.922 112.719 108.800 -0.004 0.000 2.265 457 G HA2 0.386 4.343 3.960 -0.005 0.000 0.240 457 G HA3 0.386 4.343 3.960 -0.005 0.000 0.240 457 G C -1.985 172.908 174.900 -0.011 0.000 1.270 457 G CA -0.411 44.687 45.100 -0.004 0.000 0.901 457 G HN 0.632 nan 8.290 nan 0.000 0.507 458 P HA 0.105 nan 4.420 nan 0.000 0.269 458 P C 0.550 177.844 177.300 -0.011 0.000 1.217 458 P CA -0.219 62.875 63.100 -0.010 0.000 0.783 458 P CB 0.503 32.201 31.700 -0.002 0.000 0.898 459 S N 1.035 116.727 115.700 -0.013 0.000 3.527 459 S HA 0.043 4.510 4.470 -0.005 0.000 0.190 459 S C 0.336 174.932 174.600 -0.007 0.000 0.886 459 S CA 0.590 58.783 58.200 -0.011 0.000 1.270 459 S CB -1.570 61.624 63.200 -0.010 0.000 1.507 459 S HN 0.309 nan 8.310 nan 0.000 0.517 460 I N 2.060 122.626 120.570 -0.007 0.000 2.685 460 I HA 0.375 4.542 4.170 -0.005 0.000 0.289 460 I C -2.844 173.270 176.117 -0.004 0.000 1.292 460 I CA -2.098 59.200 61.300 -0.005 0.000 1.050 460 I CB 1.778 39.776 38.000 -0.003 0.000 1.301 460 I HN -0.083 nan 8.210 nan 0.000 0.425 461 P HA 0.476 nan 4.420 nan 0.000 0.280 461 P C -0.329 176.969 177.300 -0.003 0.000 1.300 461 P CA -0.191 62.907 63.100 -0.004 0.000 0.785 461 P CB 0.731 32.429 31.700 -0.004 0.000 0.874 462 V N 1.304 121.216 119.914 -0.002 0.000 5.999 462 V HA 0.402 4.519 4.120 -0.005 0.000 0.092 462 V C 0.166 176.260 176.094 -0.001 0.000 1.004 462 V CA -0.616 61.683 62.300 -0.001 0.000 1.274 462 V CB -0.444 31.379 31.823 -0.000 0.000 2.420 462 V HN 0.366 nan 8.190 nan 0.000 0.342 463 E N 0.358 120.558 120.200 -0.000 0.000 2.312 463 E HA 0.402 4.748 4.350 -0.005 0.000 0.259 463 E C 0.891 177.492 176.600 0.001 0.000 1.122 463 E CA -0.292 56.108 56.400 0.000 0.000 0.922 463 E CB 1.708 31.409 29.700 0.000 0.000 1.109 463 E HN 0.436 nan 8.360 nan 0.000 0.442 464 I N 0.129 120.701 120.570 0.003 0.000 2.127 464 I HA -0.176 3.991 4.170 -0.005 0.000 0.241 464 I C 0.258 176.380 176.117 0.008 0.000 1.075 464 I CA 1.691 62.994 61.300 0.006 0.000 1.334 464 I CB 0.049 38.056 38.000 0.010 0.000 1.040 464 I HN 0.421 nan 8.210 nan 0.000 0.405 465 L N -1.166 120.062 121.223 0.008 0.000 2.230 465 L HA 0.706 5.043 4.340 -0.005 0.000 0.255 465 L C 0.152 177.026 176.870 0.007 0.000 1.039 465 L CA -0.215 54.631 54.840 0.009 0.000 0.846 465 L CB 0.423 42.491 42.059 0.015 0.000 1.419 465 L HN 0.103 nan 8.230 nan 0.000 0.435 466 G N -0.165 108.640 108.800 0.008 0.000 2.620 466 G HA2 0.562 4.519 3.960 -0.005 0.000 0.301 466 G HA3 0.562 4.519 3.960 -0.005 0.000 0.301 466 G C -1.686 173.221 174.900 0.011 0.000 1.347 466 G CA -0.524 44.581 45.100 0.008 0.000 0.971 466 G HN 0.453 nan 8.290 nan 0.000 0.488 467 L N 1.608 122.837 121.223 0.010 0.000 2.410 467 L HA 0.584 4.921 4.340 -0.005 0.000 0.273 467 L C 0.518 177.398 176.870 0.017 0.000 1.152 467 L CA -0.083 54.765 54.840 0.013 0.000 0.855 467 L CB 1.261 43.327 42.059 0.011 0.000 1.129 467 L HN 0.527 nan 8.230 nan 0.000 0.463 468 S N 2.136 117.849 115.700 0.021 0.000 2.634 468 S HA 0.696 5.163 4.470 -0.005 0.000 0.296 468 S C 0.516 175.135 174.600 0.031 0.000 1.104 468 S CA -0.064 58.152 58.200 0.026 0.000 0.920 468 S CB 1.746 64.963 63.200 0.029 0.000 1.111 468 S HN 0.780 nan 8.310 nan 0.000 0.493 469 G N 0.848 109.671 108.800 0.038 0.000 2.615 469 G HA2 0.287 4.243 3.960 -0.005 0.000 0.213 469 G HA3 0.287 4.243 3.960 -0.005 0.000 0.213 469 G C -0.492 174.451 174.900 0.071 0.000 1.215 469 G CA 0.337 45.467 45.100 0.050 0.000 0.843 469 G HN 0.701 nan 8.290 nan 0.000 0.571 470 V N 2.381 122.339 119.914 0.074 0.000 2.447 470 V HA 0.391 4.508 4.120 -0.005 0.000 0.292 470 V C -2.417 173.700 176.094 0.038 0.000 1.021 470 V CA -1.195 61.153 62.300 0.080 0.000 0.850 470 V CB 1.877 33.791 31.823 0.152 0.000 1.005 470 V HN 0.161 nan 8.190 nan 0.000 0.426 471 P HA 0.656 nan 4.420 nan 0.000 0.282 471 P C -0.277 177.019 177.300 -0.007 0.000 1.249 471 P CA -0.105 63.000 63.100 0.008 0.000 0.806 471 P CB 1.436 33.138 31.700 0.003 0.000 0.984 472 A N 1.764 124.586 122.820 0.003 0.000 2.517 472 A HA 0.740 5.057 4.320 -0.005 0.000 0.280 472 A C -0.208 177.368 177.584 -0.013 0.000 1.353 472 A CA -0.444 51.590 52.037 -0.004 0.000 0.907 472 A CB -0.217 18.788 19.000 0.009 0.000 1.495 472 A HN 0.520 nan 8.150 nan 0.000 0.506 473 A N -0.986 121.827 122.820 -0.012 0.000 2.438 473 A HA 0.503 4.820 4.320 -0.005 0.000 0.280 473 A C 1.002 178.569 177.584 -0.029 0.000 1.160 473 A CA 0.536 52.564 52.037 -0.016 0.000 0.821 473 A CB -1.392 17.603 19.000 -0.009 0.000 1.101 473 A HN 2.663 nan 8.150 nan 0.000 0.515 474 G N 2.025 110.804 108.800 -0.036 0.000 2.467 474 G HA2 -0.110 3.847 3.960 -0.005 0.000 0.242 474 G HA3 -0.110 3.847 3.960 -0.005 0.000 0.242 474 G C -0.567 174.284 174.900 -0.082 0.000 1.127 474 G CA 0.113 45.174 45.100 -0.065 0.000 0.924 474 G HN 1.001 nan 8.290 nan 0.000 0.499 475 D N -0.135 120.240 120.400 -0.041 0.000 2.671 475 D HA 0.469 5.106 4.640 -0.005 0.000 0.232 475 D C -0.740 175.561 176.300 0.001 0.000 1.114 475 D CA -0.531 53.462 54.000 -0.011 0.000 0.858 475 D CB 1.420 42.224 40.800 0.007 0.000 1.544 475 D HN 0.102 nan 8.370 nan 0.000 0.471 476 E N 1.855 122.072 120.200 0.028 0.000 2.114 476 E HA 0.360 4.707 4.350 -0.005 0.000 0.266 476 E C -0.864 175.751 176.600 0.025 0.000 0.896 476 E CA -0.802 55.609 56.400 0.019 0.000 0.750 476 E CB 2.463 32.174 29.700 0.019 0.000 1.121 476 E HN 0.169 nan 8.360 nan 0.000 0.413 477 V N 2.595 122.521 119.914 0.020 0.000 2.760 477 V HA 0.377 4.494 4.120 -0.005 0.000 0.309 477 V C -0.530 175.584 176.094 0.033 0.000 1.077 477 V CA -0.633 61.682 62.300 0.026 0.000 0.910 477 V CB 2.246 34.081 31.823 0.021 0.000 1.008 477 V HN 0.753 nan 8.190 nan 0.000 0.424 478 T N 4.206 118.787 114.554 0.045 0.000 2.727 478 T HA 0.592 4.939 4.350 -0.005 0.000 0.295 478 T C -0.282 174.430 174.700 0.020 0.000 0.915 478 T CA -0.418 61.717 62.100 0.058 0.000 1.066 478 T CB 0.547 69.472 68.868 0.095 0.000 0.891 478 T HN 0.605 nan 8.240 nan 0.000 0.516 479 V N 4.079 123.998 119.914 0.009 0.000 2.567 479 V HA 0.477 4.594 4.120 -0.005 0.000 0.289 479 V C 0.202 176.276 176.094 -0.033 0.000 1.049 479 V CA -0.840 61.455 62.300 -0.008 0.000 0.969 479 V CB 1.598 33.420 31.823 -0.002 0.000 0.995 479 V HN 0.812 nan 8.190 nan 0.000 0.471 480 V N 5.817 125.715 119.914 -0.027 0.000 2.407 480 V HA 0.579 4.696 4.120 -0.005 0.000 0.291 480 V C 0.094 176.178 176.094 -0.016 0.000 1.018 480 V CA -0.483 61.795 62.300 -0.037 0.000 0.842 480 V CB 1.381 33.180 31.823 -0.039 0.000 0.996 480 V HN 0.914 nan 8.190 nan 0.000 0.426 481 R N 1.937 122.429 120.500 -0.012 0.000 3.045 481 R HA 0.525 4.862 4.340 -0.005 0.000 0.245 481 R C -0.330 175.978 176.300 0.014 0.000 1.333 481 R CA -0.945 55.162 56.100 0.011 0.000 1.036 481 R CB 1.066 31.384 30.300 0.030 0.000 1.340 481 R HN 0.560 nan 8.270 nan 0.000 0.488 482 D N 1.536 121.956 120.400 0.035 0.000 1.971 482 D HA -0.058 4.579 4.640 -0.005 0.000 0.300 482 D C -0.216 176.120 176.300 0.060 0.000 1.091 482 D CA 0.596 54.618 54.000 0.037 0.000 0.835 482 D CB -0.281 40.541 40.800 0.036 0.000 1.002 482 D HN 0.489 nan 8.370 nan 0.000 0.343 483 E N 0.940 121.196 120.200 0.093 0.000 2.081 483 E HA 0.158 4.505 4.350 -0.005 0.000 0.270 483 E C -0.222 176.553 176.600 0.293 0.000 1.180 483 E CA -0.094 56.395 56.400 0.148 0.000 0.926 483 E CB -0.085 29.685 29.700 0.117 0.000 1.035 483 E HN 0.294 nan 8.360 nan 0.000 0.418 484 K N 2.981 123.484 120.400 0.171 0.000 2.860 484 K HA 0.081 4.398 4.320 -0.005 0.000 0.204 484 K C 0.838 177.398 176.600 -0.067 0.000 1.127 484 K CA -0.721 55.583 56.287 0.028 0.000 1.050 484 K CB 0.477 32.952 32.500 -0.042 0.000 0.745 484 K HN 0.189 nan 8.250 nan 0.000 0.459 485 K N 0.719 121.149 120.400 0.051 0.000 2.062 485 K HA 0.012 4.329 4.320 -0.005 0.000 0.205 485 K C 1.153 177.756 176.600 0.005 0.000 1.051 485 K CA 1.611 57.913 56.287 0.026 0.000 0.941 485 K CB -0.329 32.209 32.500 0.063 0.000 0.719 485 K HN 0.195 nan 8.250 nan 0.000 0.440 486 A N 1.650 124.508 122.820 0.063 0.000 2.577 486 A HA 0.208 4.525 4.320 -0.005 0.000 0.280 486 A C 0.192 177.714 177.584 -0.103 0.000 1.331 486 A CA -0.515 51.565 52.037 0.071 0.000 0.935 486 A CB -0.303 18.832 19.000 0.225 0.000 1.082 486 A HN 0.213 nan 8.150 nan 0.000 0.525 487 R N 1.634 121.883 120.500 -0.418 0.000 2.248 487 R HA 0.158 4.495 4.340 -0.005 0.000 0.328 487 R C -0.314 175.818 176.300 -0.280 0.000 1.067 487 R CA -0.257 55.459 56.100 -0.642 0.000 0.924 487 R CB 0.395 30.217 30.300 -0.798 0.000 1.013 487 R HN 0.406 nan 8.270 nan 0.000 0.454 488 E N 1.672 121.757 120.200 -0.191 0.000 2.435 488 E HA 0.027 4.374 4.350 -0.005 0.000 0.256 488 E C -0.427 176.069 176.600 -0.174 0.000 1.245 488 E CA -0.010 56.328 56.400 -0.104 0.000 0.989 488 E CB 0.847 30.573 29.700 0.043 0.000 0.983 488 E HN 0.227 nan 8.360 nan 0.000 0.480 489 V N 0.881 120.728 119.914 -0.112 0.000 2.347 489 V HA 0.464 4.581 4.120 -0.005 0.000 0.280 489 V C 0.439 176.436 176.094 -0.162 0.000 1.021 489 V CA 0.683 62.907 62.300 -0.126 0.000 0.847 489 V CB 0.560 32.351 31.823 -0.054 0.000 0.990 489 V HN 0.801 nan 8.190 nan 0.000 0.444 490 A N 4.415 127.064 122.820 -0.284 0.000 4.541 490 A HA -0.077 4.239 4.320 -0.005 0.000 0.157 490 A C -0.076 177.092 177.584 -0.693 0.000 1.247 490 A CA 0.377 52.218 52.037 -0.327 0.000 1.377 490 A CB -2.118 16.848 19.000 -0.056 0.000 0.817 490 A HN 1.420 nan 8.150 nan 0.000 0.691 491 L N -2.080 118.678 121.223 -0.774 0.000 2.453 491 L HA 0.814 5.151 4.340 -0.005 0.000 0.261 491 L C 0.214 176.892 176.870 -0.320 0.000 1.179 491 L CA -0.503 53.906 54.840 -0.719 0.000 0.813 491 L CB 0.015 41.759 42.059 -0.526 0.000 1.110 491 L HN 0.205 nan 8.230 nan 0.000 0.466 492 Y N -0.043 120.153 120.300 -0.173 0.000 2.335 492 Y HA 0.466 5.013 4.550 -0.005 0.000 0.323 492 Y C 0.745 176.617 175.900 -0.047 0.000 1.224 492 Y CA -0.633 57.430 58.100 -0.062 0.000 1.241 492 Y CB 0.911 39.376 38.460 0.007 0.000 1.235 492 Y HN 0.547 nan 8.280 nan 0.000 0.492 493 R N 1.771 122.352 120.500 0.134 0.000 3.732 493 R HA 0.031 4.368 4.340 -0.005 0.000 0.258 493 R C 0.002 176.350 176.300 0.079 0.000 1.661 493 R CA 0.232 56.375 56.100 0.072 0.000 1.424 493 R CB -0.625 29.695 30.300 0.034 0.000 1.308 493 R HN 0.857 nan 8.270 nan 0.000 0.634 494 Q N -2.653 117.208 119.800 0.101 0.000 1.784 494 Q HA 0.184 4.521 4.340 -0.005 0.000 0.191 494 Q C 0.449 176.479 176.000 0.050 0.000 0.694 494 Q CA 0.192 56.031 55.803 0.058 0.000 0.794 494 Q CB -0.137 28.622 28.738 0.034 0.000 1.209 494 Q HN 0.104 nan 8.270 nan 0.000 0.406 495 G N 2.108 110.967 108.800 0.097 0.000 3.688 495 G HA2 -0.110 3.847 3.960 -0.005 0.000 0.378 495 G HA3 -0.110 3.847 3.960 -0.005 0.000 0.378 495 G C -0.573 174.383 174.900 0.093 0.000 0.923 495 G CA 0.470 45.642 45.100 0.121 0.000 1.281 495 G HN 0.830 nan 8.290 nan 0.000 0.567 496 K N 0.301 120.811 120.400 0.182 0.000 2.335 496 K HA 0.542 4.859 4.320 -0.005 0.000 0.365 496 K C -1.391 175.450 176.600 0.401 0.000 1.490 496 K CA -0.939 55.457 56.287 0.182 0.000 1.129 496 K CB 0.017 32.540 32.500 0.038 0.000 1.406 496 K HN 0.564 nan 8.250 nan 0.000 0.487 497 F N 1.923 121.931 119.950 0.096 0.000 2.613 497 F HA 0.670 5.194 4.527 -0.005 0.000 0.310 497 F C -1.014 174.830 175.800 0.073 0.000 1.085 497 F CA -0.320 57.739 58.000 0.099 0.000 0.945 497 F CB 2.223 41.294 39.000 0.119 0.000 1.298 497 F HN 0.605 nan 8.300 nan 0.000 0.455 498 R N 1.180 121.693 120.500 0.023 0.000 2.664 498 R HA 0.437 4.773 4.340 -0.005 0.000 0.266 498 R C -1.074 175.192 176.300 -0.058 0.000 1.046 498 R CA -0.899 55.206 56.100 0.007 0.000 0.885 498 R CB 1.742 32.006 30.300 -0.060 0.000 1.254 498 R HN 0.665 nan 8.270 nan 0.000 0.465 499 E N 0.274 120.478 120.200 0.007 0.000 2.511 499 E HA 0.096 4.443 4.350 -0.005 0.000 0.209 499 E C 0.679 177.273 176.600 -0.010 0.000 0.986 499 E CA -0.145 56.256 56.400 0.001 0.000 0.974 499 E CB 0.592 30.325 29.700 0.056 0.000 1.030 499 E HN 0.302 nan 8.360 nan 0.000 0.490 500 V N 1.322 121.224 119.914 -0.019 0.000 2.488 500 V HA -0.142 3.975 4.120 -0.005 0.000 0.246 500 V C 2.381 178.446 176.094 -0.048 0.000 1.046 500 V CA 1.878 64.160 62.300 -0.029 0.000 1.053 500 V CB -0.372 31.410 31.823 -0.068 0.000 0.679 500 V HN 0.214 nan 8.190 nan 0.000 0.458 501 K N 0.097 120.455 120.400 -0.070 0.000 2.044 501 K HA 0.034 4.351 4.320 -0.005 0.000 0.204 501 K C 2.090 178.652 176.600 -0.064 0.000 1.049 501 K CA 0.960 57.205 56.287 -0.071 0.000 0.945 501 K CB -0.104 32.342 32.500 -0.089 0.000 0.724 501 K HN 0.338 nan 8.250 nan 0.000 0.440 502 L N 0.474 121.650 121.223 -0.077 0.000 2.362 502 L HA -0.103 4.234 4.340 -0.005 0.000 0.219 502 L C 2.219 179.065 176.870 -0.040 0.000 1.134 502 L CA 0.800 55.600 54.840 -0.066 0.000 0.807 502 L CB -0.229 41.779 42.059 -0.085 0.000 0.927 502 L HN 0.277 nan 8.230 nan 0.000 0.447 503 A N -0.583 122.217 122.820 -0.033 0.000 2.044 503 A HA -0.068 4.249 4.320 -0.005 0.000 0.213 503 A C 2.411 179.982 177.584 -0.021 0.000 1.169 503 A CA 0.407 52.431 52.037 -0.022 0.000 0.724 503 A CB -0.178 18.814 19.000 -0.013 0.000 0.840 503 A HN 0.253 nan 8.150 nan 0.000 0.463 504 R N -0.791 119.695 120.500 -0.024 0.000 2.140 504 R HA -0.019 4.317 4.340 -0.005 0.000 0.213 504 R C 1.773 178.063 176.300 -0.018 0.000 1.059 504 R CA 0.762 56.850 56.100 -0.021 0.000 1.000 504 R CB -0.055 30.231 30.300 -0.024 0.000 0.910 504 R HN 0.393 nan 8.270 nan 0.000 0.455 505 Q N 0.104 119.891 119.800 -0.023 0.000 2.230 505 Q HA -0.160 4.177 4.340 -0.005 0.000 0.202 505 Q C 1.700 177.694 176.000 -0.008 0.000 0.963 505 Q CA 1.182 56.974 55.803 -0.018 0.000 0.866 505 Q CB 0.118 28.840 28.738 -0.026 0.000 0.931 505 Q HN 0.267 nan 8.270 nan 0.000 0.452 506 Q N 0.809 120.603 119.800 -0.011 0.000 2.212 506 Q HA -0.004 4.333 4.340 -0.005 0.000 0.199 506 Q C 1.762 177.763 176.000 0.002 0.000 0.950 506 Q CA 1.157 56.958 55.803 -0.002 0.000 0.863 506 Q CB 0.158 28.891 28.738 -0.010 0.000 0.944 506 Q HN 0.156 nan 8.270 nan 0.000 0.465 507 K N -0.589 119.807 120.400 -0.008 0.000 2.228 507 K HA -0.039 4.278 4.320 -0.005 0.000 0.202 507 K C 1.883 178.486 176.600 0.005 0.000 1.051 507 K CA 1.140 57.421 56.287 -0.010 0.000 0.960 507 K CB 0.049 32.537 32.500 -0.020 0.000 0.743 507 K HN 0.334 nan 8.250 nan 0.000 0.458 508 S N 0.364 116.069 115.700 0.007 0.000 2.406 508 S HA -0.005 4.462 4.470 -0.005 0.000 0.228 508 S C 1.588 176.204 174.600 0.027 0.000 1.020 508 S CA 0.555 58.763 58.200 0.014 0.000 0.965 508 S CB 0.039 63.242 63.200 0.006 0.000 0.798 508 S HN 0.130 nan 8.310 nan 0.000 0.488 509 K N 0.670 121.089 120.400 0.032 0.000 2.400 509 K HA 0.322 4.639 4.320 -0.005 0.000 0.194 509 K C 1.584 178.232 176.600 0.080 0.000 1.033 509 K CA 0.053 56.367 56.287 0.046 0.000 1.021 509 K CB -0.202 32.320 32.500 0.037 0.000 0.808 509 K HN 0.336 nan 8.250 nan 0.000 0.505 510 L N 0.701 121.976 121.223 0.086 0.000 2.513 510 L HA 0.052 4.389 4.340 -0.005 0.000 0.222 510 L C 1.457 178.433 176.870 0.177 0.000 1.096 510 L CA 1.044 55.973 54.840 0.148 0.000 0.857 510 L CB 0.166 42.269 42.059 0.074 0.000 1.026 510 L HN 0.008 nan 8.230 nan 0.000 0.469 511 E N 0.228 120.490 120.200 0.103 0.000 2.230 511 E HA -0.098 4.248 4.350 -0.005 0.000 0.192 511 E C 1.638 178.307 176.600 0.114 0.000 0.987 511 E CA 0.948 57.406 56.400 0.096 0.000 0.841 511 E CB 0.182 29.910 29.700 0.047 0.000 0.783 511 E HN 0.500 nan 8.360 nan 0.000 0.481 512 N N -0.995 117.763 118.700 0.096 0.000 2.376 512 N HA 0.052 4.789 4.740 -0.005 0.000 0.177 512 N C 1.345 176.901 175.510 0.077 0.000 1.024 512 N CA 0.607 53.699 53.050 0.071 0.000 0.893 512 N CB 0.080 38.596 38.487 0.047 0.000 0.980 512 N HN 0.109 nan 8.380 nan 0.000 0.439 513 M N -0.821 118.851 119.600 0.120 0.000 2.558 513 M HA 0.081 4.558 4.480 -0.005 0.000 0.255 513 M C 0.217 176.547 176.300 0.050 0.000 1.113 513 M CA 0.930 56.284 55.300 0.091 0.000 1.097 513 M CB 0.340 33.023 32.600 0.140 0.000 1.426 513 M HN 0.127 nan 8.290 nan 0.000 0.488 514 F N -1.456 118.516 119.950 0.037 0.000 2.682 514 F HA 0.326 4.850 4.527 -0.005 0.000 0.308 514 F C 1.826 177.640 175.800 0.023 0.000 1.093 514 F CA -0.071 57.950 58.000 0.037 0.000 1.244 514 F CB 0.150 39.171 39.000 0.035 0.000 1.052 514 F HN -0.005 nan 8.300 nan 0.000 0.573 515 A N 0.427 123.325 122.820 0.130 0.000 1.984 515 A HA -0.066 4.251 4.320 -0.005 0.000 0.214 515 A C 1.802 179.404 177.584 0.029 0.000 1.173 515 A CA 1.492 53.575 52.037 0.077 0.000 0.673 515 A CB -0.508 18.529 19.000 0.061 0.000 0.830 515 A HN 0.436 nan 8.150 nan 0.000 0.453 516 N N -1.743 116.956 118.700 -0.002 0.000 2.409 516 N HA 0.122 4.859 4.740 -0.005 0.000 0.174 516 N C 0.496 175.964 175.510 -0.068 0.000 1.037 516 N CA 0.455 53.487 53.050 -0.030 0.000 0.898 516 N CB -0.384 38.082 38.487 -0.035 0.000 1.010 516 N HN 0.216 nan 8.380 nan 0.000 0.445 517 M N 1.956 121.481 119.600 -0.126 0.000 3.422 517 M HA 0.201 4.678 4.480 -0.005 0.000 0.248 517 M C 0.017 176.221 176.300 -0.161 0.000 1.433 517 M CA -0.003 55.159 55.300 -0.231 0.000 1.592 517 M CB -0.017 32.286 32.600 -0.494 0.000 1.078 517 M HN 0.325 nan 8.290 nan 0.000 0.578 518 T N -2.641 111.874 114.554 -0.065 0.000 3.145 518 T HA 0.266 4.613 4.350 -0.005 0.000 0.255 518 T C 0.809 175.495 174.700 -0.023 0.000 1.039 518 T CA -0.112 61.982 62.100 -0.009 0.000 0.928 518 T CB 0.250 69.123 68.868 0.008 0.000 1.029 518 T HN 0.400 nan 8.240 nan 0.000 0.554 519 E N 1.443 121.607 120.200 -0.061 0.000 3.275 519 E HA 0.323 4.670 4.350 -0.005 0.000 0.182 519 E C 1.189 177.750 176.600 -0.064 0.000 1.217 519 E CA -0.000 56.369 56.400 -0.052 0.000 1.276 519 E CB -0.647 29.023 29.700 -0.050 0.000 1.980 519 E HN 0.383 nan 8.360 nan 0.000 0.516 520 G N 0.521 109.261 108.800 -0.100 0.000 2.537 520 G HA2 0.448 4.405 3.960 -0.005 0.000 0.297 520 G HA3 0.448 4.405 3.960 -0.005 0.000 0.297 520 G C -0.198 174.632 174.900 -0.117 0.000 1.310 520 G CA -0.191 44.848 45.100 -0.101 0.000 1.027 520 G HN -0.022 nan 8.290 nan 0.000 0.505 521 E N -2.378 117.766 120.200 -0.094 0.000 2.445 521 E HA 0.638 4.985 4.350 -0.005 0.000 0.273 521 E C -0.672 175.836 176.600 -0.155 0.000 0.961 521 E CA -0.611 55.745 56.400 -0.073 0.000 0.807 521 E CB 2.662 32.397 29.700 0.057 0.000 1.362 521 E HN 0.388 nan 8.360 nan 0.000 0.453 522 V N -0.065 119.764 119.914 -0.142 0.000 4.355 522 V HA 0.095 4.212 4.120 -0.005 0.000 0.346 522 V C -2.041 174.046 176.094 -0.011 0.000 2.010 522 V CA 0.465 62.695 62.300 -0.117 0.000 0.964 522 V CB -0.229 31.483 31.823 -0.185 0.000 0.753 522 V HN 1.041 nan 8.190 nan 0.000 0.454 523 H N -0.475 118.599 119.070 0.008 0.000 3.024 523 H HA 0.074 4.627 4.556 -0.005 0.000 0.209 523 H C -0.196 175.145 175.328 0.022 0.000 1.083 523 H CA -0.058 56.004 56.048 0.024 0.000 1.692 523 H CB -0.830 28.960 29.762 0.047 0.000 1.674 523 H HN 0.816 nan 8.280 nan 0.000 0.373 524 E N -0.012 120.307 120.200 0.198 0.000 4.116 524 E HA 0.092 4.439 4.350 -0.005 0.000 0.539 524 E C 0.801 177.436 176.600 0.058 0.000 1.515 524 E CA 1.043 57.505 56.400 0.103 0.000 3.389 524 E CB 0.085 29.843 29.700 0.096 0.000 0.871 524 E HN 0.509 nan 8.360 nan 0.000 0.411 525 V N -2.489 117.449 119.914 0.040 0.000 3.420 525 V HA 0.596 4.713 4.120 -0.005 0.000 0.295 525 V C 0.446 176.543 176.094 0.004 0.000 1.201 525 V CA -0.387 61.925 62.300 0.020 0.000 0.995 525 V CB 1.473 33.305 31.823 0.015 0.000 1.244 525 V HN 0.670 nan 8.190 nan 0.000 0.466 526 N N -1.004 117.691 118.700 -0.007 0.000 2.512 526 N HA 0.232 4.969 4.740 -0.005 0.000 0.184 526 N C -0.266 175.226 175.510 -0.029 0.000 1.823 526 N CA 0.599 53.636 53.050 -0.021 0.000 1.376 526 N CB 0.245 38.714 38.487 -0.030 0.000 1.534 526 N HN 1.945 nan 8.380 nan 0.000 0.698 527 I N 0.348 120.892 120.570 -0.044 0.000 8.816 527 I HA -0.146 4.021 4.170 -0.005 0.000 0.126 527 I C -1.863 174.225 176.117 -0.049 0.000 1.837 527 I CA 0.093 61.359 61.300 -0.057 0.000 2.079 527 I CB -1.161 36.799 38.000 -0.067 0.000 3.855 527 I HN 0.039 nan 8.210 nan 0.000 0.182 528 V N 7.884 127.764 119.914 -0.056 0.000 2.407 528 V HA 0.589 4.706 4.120 -0.005 0.000 0.291 528 V C 0.103 176.182 176.094 -0.025 0.000 1.018 528 V CA -0.510 61.768 62.300 -0.037 0.000 0.842 528 V CB 1.399 33.198 31.823 -0.039 0.000 0.996 528 V HN 0.815 nan 8.190 nan 0.000 0.426 529 L N 5.222 126.447 121.223 0.003 0.000 2.322 529 L HA 0.688 5.025 4.340 -0.005 0.000 0.279 529 L C -0.422 176.500 176.870 0.087 0.000 1.036 529 L CA -0.427 54.445 54.840 0.054 0.000 0.807 529 L CB 1.598 43.679 42.059 0.036 0.000 1.226 529 L HN 0.617 nan 8.230 nan 0.000 0.433 530 K N 3.488 123.986 120.400 0.162 0.000 2.571 530 K HA 0.699 5.016 4.320 -0.005 0.000 0.252 530 K C -1.551 175.058 176.600 0.015 0.000 0.956 530 K CA -0.393 55.937 56.287 0.072 0.000 0.822 530 K CB 2.155 34.682 32.500 0.046 0.000 1.286 530 K HN 0.611 nan 8.250 nan 0.000 0.439 531 A N 1.061 123.826 122.820 -0.092 0.000 2.485 531 A HA 0.397 4.714 4.320 -0.005 0.000 0.292 531 A C 0.156 177.578 177.584 -0.268 0.000 1.147 531 A CA -0.618 51.238 52.037 -0.302 0.000 0.750 531 A CB 0.838 19.743 19.000 -0.159 0.000 1.331 531 A HN 0.855 nan 8.150 nan 0.000 0.419 532 D N -0.373 119.824 120.400 -0.338 0.000 2.269 532 D HA -0.002 4.634 4.640 -0.005 0.000 0.208 532 D C 0.308 176.501 176.300 -0.179 0.000 0.963 532 D CA 1.150 55.001 54.000 -0.249 0.000 0.864 532 D CB -0.093 40.555 40.800 -0.254 0.000 0.936 532 D HN 0.181 nan 8.370 nan 0.000 0.505 533 V N 0.238 120.061 119.914 -0.150 0.000 2.925 533 V HA 0.138 4.255 4.120 -0.005 0.000 0.311 533 V C 0.678 176.718 176.094 -0.091 0.000 1.104 533 V CA -0.728 61.508 62.300 -0.107 0.000 0.954 533 V CB 2.196 33.970 31.823 -0.082 0.000 1.022 533 V HN -0.154 nan 8.190 nan 0.000 0.427 534 Q N 1.882 121.626 119.800 -0.093 0.000 2.354 534 Q HA 0.074 4.411 4.340 -0.005 0.000 0.203 534 Q C 1.946 177.880 176.000 -0.110 0.000 0.933 534 Q CA 0.908 56.647 55.803 -0.106 0.000 0.901 534 Q CB 0.221 28.877 28.738 -0.137 0.000 1.007 534 Q HN 1.067 nan 8.270 nan 0.000 0.495 535 G N -0.367 108.380 108.800 -0.089 0.000 2.598 535 G HA2 -0.138 3.819 3.960 -0.005 0.000 0.215 535 G HA3 -0.138 3.819 3.960 -0.005 0.000 0.215 535 G C 1.263 176.133 174.900 -0.051 0.000 1.131 535 G CA 0.564 45.617 45.100 -0.078 0.000 0.785 535 G HN 0.168 nan 8.290 nan 0.000 0.539 536 S N -0.668 115.011 115.700 -0.034 0.000 2.506 536 S HA 0.046 4.512 4.470 -0.005 0.000 0.230 536 S C 2.443 177.063 174.600 0.033 0.000 1.066 536 S CA 0.387 58.596 58.200 0.015 0.000 0.940 536 S CB 0.197 63.417 63.200 0.033 0.000 0.818 536 S HN 0.156 nan 8.310 nan 0.000 0.518 537 V N 2.376 122.292 119.914 0.003 0.000 2.307 537 V HA -0.156 3.961 4.120 -0.005 0.000 0.245 537 V C 2.425 178.510 176.094 -0.015 0.000 1.045 537 V CA 1.947 64.257 62.300 0.016 0.000 1.024 537 V CB -0.612 31.204 31.823 -0.012 0.000 0.651 537 V HN 0.511 nan 8.190 nan 0.000 0.449 538 E N 0.310 120.467 120.200 -0.072 0.000 2.153 538 E HA -0.221 4.126 4.350 -0.005 0.000 0.194 538 E C 2.187 178.739 176.600 -0.080 0.000 0.988 538 E CA 1.303 57.638 56.400 -0.108 0.000 0.811 538 E CB -0.171 29.376 29.700 -0.255 0.000 0.746 538 E HN 0.581 nan 8.360 nan 0.000 0.466 539 A N 0.870 123.650 122.820 -0.068 0.000 1.873 539 A HA -0.119 4.198 4.320 -0.005 0.000 0.215 539 A C 2.103 179.653 177.584 -0.056 0.000 1.186 539 A CA 1.228 53.228 52.037 -0.062 0.000 0.616 539 A CB -0.489 18.485 19.000 -0.044 0.000 0.823 539 A HN 0.303 nan 8.150 nan 0.000 0.442 540 I N 0.811 121.366 120.570 -0.025 0.000 2.546 540 I HA -0.188 3.979 4.170 -0.005 0.000 0.255 540 I C 2.753 178.834 176.117 -0.060 0.000 1.163 540 I CA 1.274 62.552 61.300 -0.037 0.000 1.457 540 I CB -0.181 37.811 38.000 -0.014 0.000 1.092 540 I HN 0.488 nan 8.210 nan 0.000 0.434 541 S N 0.236 115.917 115.700 -0.033 0.000 2.368 541 S HA -0.167 4.300 4.470 -0.005 0.000 0.224 541 S C 1.674 176.260 174.600 -0.023 0.000 1.029 541 S CA 1.118 59.306 58.200 -0.020 0.000 0.988 541 S CB -0.371 62.841 63.200 0.021 0.000 0.838 541 S HN 0.347 nan 8.310 nan 0.000 0.462 542 D N 1.423 121.809 120.400 -0.024 0.000 2.224 542 D HA 0.076 4.713 4.640 -0.005 0.000 0.205 542 D C 1.925 178.196 176.300 -0.047 0.000 0.965 542 D CA 0.988 54.975 54.000 -0.021 0.000 0.852 542 D CB -0.263 40.528 40.800 -0.016 0.000 0.947 542 D HN 0.448 nan 8.370 nan 0.000 0.494 543 S N -0.032 115.623 115.700 -0.075 0.000 2.446 543 S HA 0.094 4.561 4.470 -0.005 0.000 0.225 543 S C 2.013 176.572 174.600 -0.068 0.000 1.016 543 S CA 0.104 58.248 58.200 -0.093 0.000 0.943 543 S CB 0.318 63.448 63.200 -0.118 0.000 0.786 543 S HN 0.204 nan 8.310 nan 0.000 0.508 544 L N 0.615 121.792 121.223 -0.077 0.000 2.446 544 L HA 0.220 4.557 4.340 -0.005 0.000 0.219 544 L C 1.583 178.424 176.870 -0.049 0.000 1.116 544 L CA 0.468 55.258 54.840 -0.083 0.000 0.844 544 L CB -0.122 41.863 42.059 -0.124 0.000 0.970 544 L HN 0.255 nan 8.230 nan 0.000 0.457 545 L N -0.791 120.411 121.223 -0.036 0.000 2.509 545 L HA -0.049 4.288 4.340 -0.005 0.000 0.222 545 L C 2.179 179.042 176.870 -0.012 0.000 1.123 545 L CA 0.622 55.450 54.840 -0.019 0.000 0.856 545 L CB -0.048 42.004 42.059 -0.011 0.000 0.985 545 L HN 0.160 nan 8.230 nan 0.000 0.456 546 K N -0.033 120.357 120.400 -0.016 0.000 2.186 546 K HA 0.050 4.367 4.320 -0.005 0.000 0.202 546 K C 1.704 178.303 176.600 -0.002 0.000 1.052 546 K CA 0.737 57.021 56.287 -0.006 0.000 0.965 546 K CB 0.227 32.719 32.500 -0.012 0.000 0.746 546 K HN 0.226 nan 8.250 nan 0.000 0.457 547 L N 0.456 121.673 121.223 -0.009 0.000 2.591 547 L HA 0.078 4.415 4.340 -0.005 0.000 0.228 547 L C 0.222 177.090 176.870 -0.004 0.000 1.133 547 L CA 0.011 54.849 54.840 -0.004 0.000 0.880 547 L CB 0.096 42.151 42.059 -0.008 0.000 1.033 547 L HN 0.042 nan 8.230 nan 0.000 0.450 548 S N -0.159 115.538 115.700 -0.006 0.000 3.586 548 S HA -0.145 4.322 4.470 -0.005 0.000 0.309 548 S C 0.605 175.202 174.600 -0.005 0.000 1.195 548 S CA 1.016 59.214 58.200 -0.003 0.000 0.895 548 S CB -1.736 61.465 63.200 0.003 0.000 0.983 548 S HN 0.685 nan 8.310 nan 0.000 0.563 549 T N 0.555 115.100 114.554 -0.014 0.000 2.781 549 T HA 0.510 4.857 4.350 -0.005 0.000 0.305 549 T C -0.388 174.298 174.700 -0.023 0.000 1.001 549 T CA -0.928 61.163 62.100 -0.016 0.000 0.950 549 T CB 0.717 69.570 68.868 -0.024 0.000 0.955 549 T HN 0.076 nan 8.240 nan 0.000 0.471 550 D N 3.274 123.666 120.400 -0.014 0.000 2.382 550 D HA 0.151 4.788 4.640 -0.005 0.000 0.240 550 D C 0.659 176.947 176.300 -0.020 0.000 1.146 550 D CA -0.103 53.888 54.000 -0.014 0.000 0.897 550 D CB 0.893 41.691 40.800 -0.005 0.000 1.197 550 D HN 0.830 nan 8.370 nan 0.000 0.432 551 E N -0.407 119.782 120.200 -0.019 0.000 2.195 551 E HA 0.397 4.744 4.350 -0.005 0.000 0.271 551 E C -0.299 176.293 176.600 -0.013 0.000 0.923 551 E CA -0.892 55.496 56.400 -0.019 0.000 0.790 551 E CB 1.937 31.626 29.700 -0.017 0.000 1.155 551 E HN 0.078 nan 8.360 nan 0.000 0.402 552 V N 1.960 121.866 119.914 -0.014 0.000 2.484 552 V HA 0.076 4.193 4.120 -0.005 0.000 0.236 552 V C 0.276 176.369 176.094 -0.002 0.000 1.062 552 V CA 1.024 63.318 62.300 -0.010 0.000 1.081 552 V CB 0.050 31.863 31.823 -0.016 0.000 0.751 552 V HN 0.600 nan 8.190 nan 0.000 0.484 553 K N -0.307 120.092 120.400 -0.001 0.000 2.378 553 K HA 0.557 4.874 4.320 -0.005 0.000 0.252 553 K C -0.832 175.778 176.600 0.017 0.000 0.931 553 K CA -0.264 56.029 56.287 0.009 0.000 0.794 553 K CB 2.467 34.970 32.500 0.004 0.000 1.181 553 K HN 0.051 nan 8.250 nan 0.000 0.425 554 V N -0.420 119.513 119.914 0.032 0.000 3.017 554 V HA 0.302 4.419 4.120 -0.005 0.000 0.354 554 V C 0.050 176.165 176.094 0.034 0.000 1.389 554 V CA -0.743 61.581 62.300 0.040 0.000 1.163 554 V CB -0.036 31.826 31.823 0.066 0.000 1.178 554 V HN 0.553 nan 8.190 nan 0.000 0.547 555 K N 1.507 121.922 120.400 0.025 0.000 2.148 555 K HA 0.761 5.078 4.320 -0.005 0.000 0.239 555 K C -0.628 175.977 176.600 0.008 0.000 1.018 555 K CA -0.791 55.507 56.287 0.018 0.000 0.923 555 K CB 1.319 33.832 32.500 0.021 0.000 1.117 555 K HN 0.406 nan 8.250 nan 0.000 0.477 556 I N 1.055 121.627 120.570 0.003 0.000 2.354 556 I HA 0.559 4.726 4.170 -0.005 0.000 0.286 556 I C -0.688 175.431 176.117 0.003 0.000 1.007 556 I CA -0.504 60.794 61.300 -0.004 0.000 1.167 556 I CB 0.982 38.973 38.000 -0.014 0.000 1.320 556 I HN 0.487 nan 8.210 nan 0.000 0.458 557 I N 2.759 123.331 120.570 0.004 0.000 2.404 557 I HA 0.526 4.693 4.170 -0.005 0.000 0.313 557 I C 0.485 176.613 176.117 0.018 0.000 2.238 557 I CA -0.045 61.261 61.300 0.009 0.000 0.922 557 I CB 1.211 39.218 38.000 0.012 0.000 1.638 557 I HN 0.616 nan 8.210 nan 0.000 0.676 558 G N 1.113 109.927 108.800 0.022 0.000 3.287 558 G HA2 0.694 4.651 3.960 -0.005 0.000 0.172 558 G HA3 0.694 4.651 3.960 -0.005 0.000 0.172 558 G C -0.255 174.671 174.900 0.043 0.000 1.922 558 G CA 0.748 45.873 45.100 0.041 0.000 0.952 558 G HN 1.150 nan 8.290 nan 0.000 0.520 559 S N -3.744 111.981 115.700 0.041 0.000 2.880 559 S HA 0.737 5.204 4.470 -0.005 0.000 0.308 559 S C 0.534 175.148 174.600 0.025 0.000 1.195 559 S CA 0.367 58.587 58.200 0.035 0.000 0.866 559 S CB 1.393 64.622 63.200 0.048 0.000 1.254 559 S HN 2.100 nan 8.310 nan 0.000 0.571 560 G N -0.506 108.307 108.800 0.021 0.000 3.047 560 G HA2 -0.185 3.772 3.960 -0.005 0.000 0.203 560 G HA3 -0.185 3.772 3.960 -0.005 0.000 0.203 560 G C -0.286 174.621 174.900 0.012 0.000 1.444 560 G CA -0.051 45.058 45.100 0.016 0.000 1.020 560 G HN 1.531 nan 8.290 nan 0.000 0.563 561 V N 2.079 122.000 119.914 0.011 0.000 2.240 561 V HA 0.673 4.790 4.120 -0.005 0.000 0.265 561 V C 1.092 177.192 176.094 0.008 0.000 1.073 561 V CA 1.018 63.323 62.300 0.008 0.000 0.857 561 V CB 0.052 31.880 31.823 0.008 0.000 1.114 561 V HN 1.876 nan 8.190 nan 0.000 0.469 562 G N 3.230 112.034 108.800 0.007 0.000 3.724 562 G HA2 -0.058 3.899 3.960 -0.005 0.000 0.212 562 G HA3 -0.058 3.899 3.960 -0.005 0.000 0.212 562 G C 0.998 175.899 174.900 0.002 0.000 0.928 562 G CA 0.294 45.396 45.100 0.004 0.000 0.879 562 G HN 0.731 nan 8.290 nan 0.000 0.424 563 G N 1.290 110.093 108.800 0.006 0.000 2.623 563 G HA2 0.270 4.227 3.960 -0.005 0.000 0.214 563 G HA3 0.270 4.227 3.960 -0.005 0.000 0.214 563 G C 1.704 176.606 174.900 0.002 0.000 1.138 563 G CA 1.244 46.347 45.100 0.005 0.000 0.794 563 G HN 0.909 nan 8.290 nan 0.000 0.535 564 I N -1.251 119.320 120.570 0.002 0.000 2.867 564 I HA 0.105 4.272 4.170 -0.005 0.000 0.265 564 I C 2.494 178.610 176.117 -0.001 0.000 1.162 564 I CA 1.353 62.653 61.300 0.001 0.000 1.471 564 I CB -0.470 37.532 38.000 0.002 0.000 1.123 564 I HN 0.027 nan 8.210 nan 0.000 0.440 565 T N -1.840 112.712 114.554 -0.002 0.000 3.055 565 T HA -0.061 4.285 4.350 -0.005 0.000 0.265 565 T C 1.673 176.368 174.700 -0.008 0.000 1.111 565 T CA 1.145 63.242 62.100 -0.005 0.000 1.118 565 T CB -0.286 68.579 68.868 -0.004 0.000 0.909 565 T HN 0.612 nan 8.240 nan 0.000 0.501 566 E N 1.027 121.222 120.200 -0.009 0.000 2.122 566 E HA -0.071 4.276 4.350 -0.005 0.000 0.190 566 E C 1.547 178.140 176.600 -0.011 0.000 0.977 566 E CA 1.016 57.408 56.400 -0.013 0.000 0.820 566 E CB -0.029 29.662 29.700 -0.015 0.000 0.770 566 E HN 0.531 nan 8.360 nan 0.000 0.462 567 T N 1.033 115.582 114.554 -0.007 0.000 3.067 567 T HA -0.023 4.324 4.350 -0.005 0.000 0.261 567 T C 0.936 175.633 174.700 -0.004 0.000 1.110 567 T CA 0.607 62.704 62.100 -0.005 0.000 1.113 567 T CB 0.024 68.891 68.868 -0.002 0.000 0.917 567 T HN 0.127 nan 8.240 nan 0.000 0.499 568 D N 1.640 122.037 120.400 -0.005 0.000 2.213 568 D HA 0.125 4.762 4.640 -0.005 0.000 0.205 568 D C 1.990 178.287 176.300 -0.006 0.000 0.961 568 D CA 0.543 54.540 54.000 -0.005 0.000 0.853 568 D CB 0.022 40.819 40.800 -0.005 0.000 0.967 568 D HN 0.421 nan 8.370 nan 0.000 0.496 569 A N -0.037 122.779 122.820 -0.008 0.000 2.275 569 A HA 0.044 4.360 4.320 -0.005 0.000 0.212 569 A C 1.946 179.526 177.584 -0.007 0.000 1.201 569 A CA 0.502 52.534 52.037 -0.009 0.000 0.843 569 A CB 0.013 19.005 19.000 -0.013 0.000 0.873 569 A HN 0.085 nan 8.150 nan 0.000 0.492 570 T N -0.802 113.748 114.554 -0.006 0.000 3.067 570 T HA 0.068 4.415 4.350 -0.005 0.000 0.257 570 T C 1.565 176.265 174.700 -0.001 0.000 1.105 570 T CA 0.718 62.815 62.100 -0.005 0.000 1.104 570 T CB -0.355 68.509 68.868 -0.007 0.000 0.925 570 T HN 0.228 nan 8.240 nan 0.000 0.498 571 L N 1.090 122.313 121.223 0.000 0.000 2.093 571 L HA 0.190 4.527 4.340 -0.005 0.000 0.208 571 L C 2.555 179.428 176.870 0.006 0.000 1.085 571 L CA 1.593 56.435 54.840 0.003 0.000 0.755 571 L CB -0.802 41.258 42.059 0.002 0.000 0.904 571 L HN 0.266 nan 8.230 nan 0.000 0.435 572 A N -0.736 122.087 122.820 0.006 0.000 1.903 572 A HA 0.523 4.839 4.320 -0.005 0.000 0.217 572 A C 1.094 178.687 177.584 0.015 0.000 1.387 572 A CA 0.728 52.772 52.037 0.010 0.000 0.604 572 A CB -0.786 18.218 19.000 0.006 0.000 1.043 572 A HN 0.243 nan 8.150 nan 0.000 0.481 573 A N -1.365 121.463 122.820 0.013 0.000 2.291 573 A HA 0.625 4.942 4.320 -0.005 0.000 0.311 573 A C 0.530 178.120 177.584 0.010 0.000 1.224 573 A CA 0.156 52.205 52.037 0.019 0.000 0.821 573 A CB 0.889 19.906 19.000 0.028 0.000 1.172 573 A HN 1.398 nan 8.150 nan 0.000 0.494 574 A N 1.822 124.647 122.820 0.008 0.000 2.263 574 A HA 0.138 4.455 4.320 -0.005 0.000 0.205 574 A C 1.476 179.057 177.584 -0.005 0.000 1.226 574 A CA 1.260 53.297 52.037 -0.000 0.000 0.810 574 A CB -0.437 18.564 19.000 0.000 0.000 0.784 574 A HN 0.731 nan 8.150 nan 0.000 0.486 575 S N 0.807 116.509 115.700 0.002 0.000 2.607 575 S HA 0.004 4.471 4.470 -0.005 0.000 0.224 575 S C 0.866 175.460 174.600 -0.010 0.000 0.969 575 S CA 0.314 58.515 58.200 0.001 0.000 0.927 575 S CB -0.181 63.029 63.200 0.018 0.000 0.772 575 S HN 0.801 nan 8.310 nan 0.000 0.533 576 N N 0.406 119.097 118.700 -0.014 0.000 2.299 576 N HA 0.231 4.968 4.740 -0.005 0.000 0.246 576 N C 0.685 176.180 175.510 -0.026 0.000 1.254 576 N CA 0.142 53.180 53.050 -0.020 0.000 0.879 576 N CB 0.670 39.147 38.487 -0.016 0.000 1.214 576 N HN 0.256 nan 8.380 nan 0.000 0.510 577 A N 1.121 123.924 122.820 -0.028 0.000 2.209 577 A HA 0.089 4.406 4.320 -0.005 0.000 0.212 577 A C 1.056 178.616 177.584 -0.040 0.000 1.158 577 A CA 0.350 52.369 52.037 -0.030 0.000 0.742 577 A CB -0.466 18.517 19.000 -0.027 0.000 0.790 577 A HN 0.446 nan 8.150 nan 0.000 0.472 578 I N -3.964 116.574 120.570 -0.053 0.000 2.441 578 I HA 0.559 4.726 4.170 -0.005 0.000 0.295 578 I C -0.537 175.540 176.117 -0.067 0.000 0.994 578 I CA -0.872 60.387 61.300 -0.067 0.000 1.144 578 I CB 1.720 39.662 38.000 -0.096 0.000 1.314 578 I HN -0.105 nan 8.210 nan 0.000 0.445 579 L N 7.109 128.290 121.223 -0.070 0.000 2.314 579 L HA 0.366 4.703 4.340 -0.005 0.000 0.275 579 L C -0.176 176.614 176.870 -0.134 0.000 1.068 579 L CA -0.707 54.088 54.840 -0.075 0.000 0.894 579 L CB 1.314 43.344 42.059 -0.048 0.000 1.275 579 L HN 0.694 nan 8.230 nan 0.000 0.432 580 V N 5.258 125.088 119.914 -0.140 0.000 2.299 580 V HA 0.531 4.647 4.120 -0.005 0.000 0.255 580 V C 0.642 176.606 176.094 -0.217 0.000 1.100 580 V CA -0.162 62.029 62.300 -0.182 0.000 0.938 580 V CB 0.474 32.218 31.823 -0.132 0.000 1.139 580 V HN 0.655 nan 8.190 nan 0.000 0.490 581 G N 5.051 113.590 108.800 -0.434 0.000 2.528 581 G HA2 0.648 4.605 3.960 -0.005 0.000 0.289 581 G HA3 0.648 4.605 3.960 -0.005 0.000 0.289 581 G C -1.318 173.436 174.900 -0.244 0.000 1.192 581 G CA -0.539 44.272 45.100 -0.481 0.000 0.921 581 G HN 0.917 nan 8.290 nan 0.000 0.512 582 F N -0.784 119.108 119.950 -0.097 0.000 2.654 582 F HA 0.291 4.815 4.527 -0.005 0.000 0.314 582 F C 0.498 176.363 175.800 0.109 0.000 1.116 582 F CA -1.315 56.713 58.000 0.047 0.000 1.017 582 F CB 0.624 39.595 39.000 -0.049 0.000 1.285 582 F HN 0.742 nan 8.300 nan 0.000 0.448 583 N N 0.886 119.426 118.700 -0.267 0.000 2.629 583 N HA -0.214 4.523 4.740 -0.005 0.000 0.246 583 N C -0.667 174.732 175.510 -0.184 0.000 1.176 583 N CA 1.081 53.886 53.050 -0.408 0.000 0.809 583 N CB -0.485 37.536 38.487 -0.777 0.000 1.175 583 N HN 0.226 nan 8.380 nan 0.000 0.577 584 V N 0.517 120.435 119.914 0.006 0.000 2.732 584 V HA 0.352 4.469 4.120 -0.005 0.000 0.310 584 V C 0.534 176.619 176.094 -0.015 0.000 1.053 584 V CA -0.593 61.721 62.300 0.023 0.000 0.957 584 V CB 1.916 33.796 31.823 0.096 0.000 1.018 584 V HN 0.080 nan 8.190 nan 0.000 0.452 585 R N 2.292 122.755 120.500 -0.062 0.000 2.297 585 R HA 0.653 4.990 4.340 -0.005 0.000 0.308 585 R C -0.230 176.041 176.300 -0.049 0.000 1.029 585 R CA -0.343 55.687 56.100 -0.117 0.000 0.929 585 R CB 1.310 31.550 30.300 -0.099 0.000 1.046 585 R HN 0.800 nan 8.270 nan 0.000 0.461 586 A N 3.623 126.389 122.820 -0.090 0.000 2.362 586 A HA 0.146 4.463 4.320 -0.005 0.000 0.276 586 A C -0.242 177.337 177.584 -0.008 0.000 1.153 586 A CA -0.664 51.381 52.037 0.013 0.000 0.813 586 A CB 0.281 19.304 19.000 0.039 0.000 1.081 586 A HN 0.630 nan 8.150 nan 0.000 0.507 587 D N 1.773 122.181 120.400 0.013 0.000 2.361 587 D HA 0.276 4.913 4.640 -0.005 0.000 0.239 587 D C 1.422 177.724 176.300 0.003 0.000 1.200 587 D CA 0.724 54.726 54.000 0.003 0.000 0.915 587 D CB 1.077 41.883 40.800 0.009 0.000 1.170 587 D HN 0.539 nan 8.370 nan 0.000 0.444 588 A N 0.986 123.805 122.820 -0.002 0.000 1.968 588 A HA -0.132 4.184 4.320 -0.005 0.000 0.217 588 A C 2.096 179.682 177.584 0.004 0.000 1.169 588 A CA 1.414 53.450 52.037 -0.001 0.000 0.638 588 A CB -0.227 18.771 19.000 -0.004 0.000 0.812 588 A HN 0.441 nan 8.150 nan 0.000 0.446 589 S N -0.901 114.802 115.700 0.006 0.000 2.461 589 S HA 0.185 4.652 4.470 -0.005 0.000 0.228 589 S C 1.948 176.555 174.600 0.012 0.000 1.005 589 S CA 1.096 59.301 58.200 0.008 0.000 0.942 589 S CB -0.284 62.920 63.200 0.007 0.000 0.776 589 S HN 0.698 nan 8.310 nan 0.000 0.514 590 A N 1.650 124.480 122.820 0.017 0.000 1.903 590 A HA 0.142 4.459 4.320 -0.005 0.000 0.213 590 A C 2.115 179.716 177.584 0.028 0.000 1.185 590 A CA 0.806 52.858 52.037 0.026 0.000 0.628 590 A CB -0.607 18.416 19.000 0.037 0.000 0.830 590 A HN 0.514 nan 8.150 nan 0.000 0.446 591 R N -0.165 120.350 120.500 0.026 0.000 2.159 591 R HA -0.144 4.193 4.340 -0.005 0.000 0.237 591 R C 1.346 177.658 176.300 0.020 0.000 1.131 591 R CA 1.399 57.514 56.100 0.025 0.000 0.982 591 R CB -0.062 30.248 30.300 0.016 0.000 0.868 591 R HN 0.243 nan 8.270 nan 0.000 0.453 592 K N 0.105 120.515 120.400 0.015 0.000 2.296 592 K HA -0.041 4.276 4.320 -0.005 0.000 0.200 592 K C 1.863 178.471 176.600 0.013 0.000 1.048 592 K CA 1.110 57.404 56.287 0.012 0.000 0.966 592 K CB 0.200 32.706 32.500 0.009 0.000 0.754 592 K HN 0.283 nan 8.250 nan 0.000 0.466 593 V N -1.885 118.038 119.914 0.015 0.000 3.590 593 V HA 0.085 4.202 4.120 -0.005 0.000 0.265 593 V C 1.495 177.598 176.094 0.015 0.000 1.239 593 V CA 0.371 62.679 62.300 0.013 0.000 1.117 593 V CB -0.288 31.543 31.823 0.012 0.000 0.818 593 V HN -0.049 nan 8.190 nan 0.000 0.451 594 I N 0.847 121.430 120.570 0.021 0.000 3.728 594 I HA 0.134 4.301 4.170 -0.005 0.000 0.307 594 I C 2.244 178.373 176.117 0.021 0.000 1.276 594 I CA 0.765 62.080 61.300 0.024 0.000 1.285 594 I CB -0.619 37.405 38.000 0.040 0.000 1.038 594 I HN 0.390 nan 8.210 nan 0.000 0.445 595 E N 2.380 122.591 120.200 0.017 0.000 2.267 595 E HA -0.052 4.295 4.350 -0.005 0.000 0.197 595 E C 1.011 177.618 176.600 0.012 0.000 0.998 595 E CA 0.470 56.879 56.400 0.015 0.000 0.830 595 E CB 0.034 29.742 29.700 0.012 0.000 0.751 595 E HN 0.430 nan 8.360 nan 0.000 0.491 596 A N 0.593 123.419 122.820 0.010 0.000 2.388 596 A HA 0.114 4.431 4.320 -0.005 0.000 0.257 596 A C 1.004 178.592 177.584 0.007 0.000 1.095 596 A CA -0.046 51.995 52.037 0.008 0.000 0.791 596 A CB 0.563 19.566 19.000 0.006 0.000 1.029 596 A HN 0.284 nan 8.150 nan 0.000 0.489 597 E N 1.440 121.643 120.200 0.006 0.000 2.158 597 E HA -0.138 4.209 4.350 -0.005 0.000 0.191 597 E C 1.989 178.590 176.600 0.001 0.000 0.982 597 E CA 1.133 57.536 56.400 0.005 0.000 0.823 597 E CB 0.018 29.721 29.700 0.006 0.000 0.766 597 E HN 0.937 nan 8.360 nan 0.000 0.468 598 S N 1.093 116.792 115.700 -0.000 0.000 2.428 598 S HA -0.183 4.283 4.470 -0.005 0.000 0.240 598 S C 1.107 175.702 174.600 -0.009 0.000 1.036 598 S CA 0.966 59.164 58.200 -0.004 0.000 1.009 598 S CB -0.577 62.621 63.200 -0.002 0.000 0.803 598 S HN 0.265 nan 8.310 nan 0.000 0.486 599 L N 0.462 121.679 121.223 -0.009 0.000 2.322 599 L HA 0.707 5.044 4.340 -0.005 0.000 0.281 599 L C -1.087 175.772 176.870 -0.018 0.000 1.014 599 L CA -0.863 53.967 54.840 -0.016 0.000 0.815 599 L CB 0.845 42.896 42.059 -0.013 0.000 1.247 599 L HN -0.035 nan 8.230 nan 0.000 0.421 600 D N 3.079 123.459 120.400 -0.034 0.000 2.229 600 D HA 0.532 5.168 4.640 -0.005 0.000 0.249 600 D C -0.771 175.503 176.300 -0.044 0.000 1.027 600 D CA -0.303 53.675 54.000 -0.037 0.000 0.923 600 D CB 3.233 43.996 40.800 -0.061 0.000 1.174 600 D HN 0.404 nan 8.370 nan 0.000 0.443 601 L N 1.821 123.030 121.223 -0.025 0.000 2.343 601 L HA 0.355 4.692 4.340 -0.005 0.000 0.278 601 L C -1.018 175.829 176.870 -0.038 0.000 0.996 601 L CA -0.414 54.405 54.840 -0.034 0.000 0.831 601 L CB 1.263 43.348 42.059 0.044 0.000 1.232 601 L HN 0.216 nan 8.230 nan 0.000 0.413 602 R N 3.763 124.176 120.500 -0.145 0.000 2.514 602 R HA 0.463 4.800 4.340 -0.005 0.000 0.301 602 R C -1.272 174.871 176.300 -0.261 0.000 0.962 602 R CA -0.192 55.844 56.100 -0.107 0.000 0.882 602 R CB 1.199 31.443 30.300 -0.094 0.000 1.143 602 R HN 0.452 nan 8.270 nan 0.000 0.452 603 Y N 2.313 122.688 120.300 0.124 0.000 2.617 603 Y HA 0.249 4.796 4.550 -0.005 0.000 0.328 603 Y C -0.279 175.755 175.900 0.223 0.000 0.946 603 Y CA -0.077 58.118 58.100 0.158 0.000 1.241 603 Y CB 0.351 38.884 38.460 0.122 0.000 1.226 603 Y HN 0.761 nan 8.280 nan 0.000 0.582 604 Y N -1.813 118.556 120.300 0.116 0.000 2.510 604 Y HA 0.140 4.687 4.550 -0.005 0.000 0.285 604 Y C 0.394 176.171 175.900 -0.204 0.000 1.089 604 Y CA 0.383 58.480 58.100 -0.005 0.000 1.007 604 Y CB 0.510 38.992 38.460 0.037 0.000 1.372 604 Y HN -0.062 nan 8.280 nan 0.000 0.563 605 S N 0.080 115.797 115.700 0.029 0.000 2.966 605 S HA 0.118 4.585 4.470 -0.005 0.000 0.857 605 S C -0.635 173.930 174.600 -0.059 0.000 0.947 605 S CA 0.367 58.522 58.200 -0.074 0.000 1.385 605 S CB -1.171 61.929 63.200 -0.167 0.000 0.990 605 S HN 1.002 nan 8.310 nan 0.000 0.243 606 V N 0.345 120.224 119.914 -0.058 0.000 3.164 606 V HA 0.873 4.990 4.120 -0.005 0.000 0.312 606 V C 0.067 176.107 176.094 -0.090 0.000 1.612 606 V CA -0.248 62.038 62.300 -0.024 0.000 0.978 606 V CB 0.678 32.589 31.823 0.147 0.000 1.015 606 V HN 1.113 nan 8.190 nan 0.000 0.484 607 I N -3.016 117.509 120.570 -0.076 0.000 2.872 607 I HA 0.687 4.853 4.170 -0.005 0.000 0.284 607 I C 1.519 177.404 176.117 -0.387 0.000 0.511 607 I CA 0.501 61.703 61.300 -0.163 0.000 3.156 607 I CB -0.887 37.094 38.000 -0.031 0.000 1.529 607 I HN 1.547 nan 8.210 nan 0.000 0.540 608 Y N 0.644 120.936 120.300 -0.013 0.000 2.703 608 Y HA -0.536 4.011 4.550 -0.005 0.000 0.485 608 Y C 1.712 177.610 175.900 -0.003 0.000 1.040 608 Y CA 1.992 60.088 58.100 -0.007 0.000 3.075 608 Y CB -2.467 35.990 38.460 -0.005 0.000 0.957 608 Y HN 0.573 nan 8.280 nan 0.000 0.576 609 N N 1.642 120.257 118.700 -0.142 0.000 2.396 609 N HA -0.160 4.576 4.740 -0.005 0.000 0.191 609 N C 1.344 176.829 175.510 -0.042 0.000 1.015 609 N CA 2.023 55.034 53.050 -0.065 0.000 0.893 609 N CB -0.344 38.012 38.487 -0.219 0.000 0.956 609 N HN 0.729 nan 8.380 nan 0.000 0.445 610 L N -0.790 120.399 121.223 -0.058 0.000 2.023 610 L HA -0.071 4.266 4.340 -0.005 0.000 0.205 610 L C 1.935 178.806 176.870 0.002 0.000 1.073 610 L CA 0.766 55.587 54.840 -0.032 0.000 0.745 610 L CB -0.337 41.698 42.059 -0.040 0.000 0.900 610 L HN 0.192 nan 8.230 nan 0.000 0.435 611 I N -0.261 120.322 120.570 0.021 0.000 3.291 611 I HA -0.169 3.998 4.170 -0.005 0.000 0.279 611 I C 1.436 177.573 176.117 0.033 0.000 1.294 611 I CA 1.065 62.383 61.300 0.031 0.000 1.428 611 I CB -0.345 37.679 38.000 0.040 0.000 1.070 611 I HN 0.189 nan 8.210 nan 0.000 0.478 612 D N -0.125 120.297 120.400 0.037 0.000 2.327 612 D HA -0.042 4.595 4.640 -0.005 0.000 0.205 612 D C 1.817 178.133 176.300 0.026 0.000 0.989 612 D CA 0.537 54.560 54.000 0.038 0.000 0.873 612 D CB 0.148 40.983 40.800 0.058 0.000 0.955 612 D HN 0.426 nan 8.370 nan 0.000 0.515 613 E N 0.445 120.655 120.200 0.017 0.000 2.076 613 E HA -0.074 4.273 4.350 -0.005 0.000 0.190 613 E C 2.068 178.675 176.600 0.012 0.000 0.979 613 E CA 0.342 56.748 56.400 0.011 0.000 0.807 613 E CB 0.333 30.033 29.700 0.001 0.000 0.761 613 E HN 0.006 nan 8.360 nan 0.000 0.454 614 V N 0.909 120.832 119.914 0.015 0.000 2.871 614 V HA -0.132 3.985 4.120 -0.005 0.000 0.256 614 V C 1.804 177.909 176.094 0.018 0.000 1.082 614 V CA 1.516 63.826 62.300 0.017 0.000 1.105 614 V CB -0.132 31.704 31.823 0.022 0.000 0.713 614 V HN 0.105 nan 8.190 nan 0.000 0.473 615 K N 0.243 120.655 120.400 0.019 0.000 2.097 615 K HA 0.059 4.376 4.320 -0.005 0.000 0.205 615 K C 2.071 178.680 176.600 0.015 0.000 1.050 615 K CA 1.354 57.651 56.287 0.017 0.000 0.938 615 K CB -0.282 32.230 32.500 0.019 0.000 0.718 615 K HN 0.574 nan 8.250 nan 0.000 0.442 616 A N 0.392 123.221 122.820 0.015 0.000 2.208 616 A HA 0.137 4.454 4.320 -0.005 0.000 0.209 616 A C 1.956 179.547 177.584 0.012 0.000 1.161 616 A CA 1.071 53.116 52.037 0.013 0.000 0.782 616 A CB -0.148 18.860 19.000 0.014 0.000 0.816 616 A HN 0.304 nan 8.150 nan 0.000 0.477 617 A N 0.183 123.010 122.820 0.012 0.000 1.878 617 A HA 0.055 4.372 4.320 -0.005 0.000 0.213 617 A C 2.115 179.705 177.584 0.011 0.000 1.192 617 A CA 1.453 53.497 52.037 0.011 0.000 0.619 617 A CB -0.375 18.632 19.000 0.012 0.000 0.837 617 A HN 0.485 nan 8.150 nan 0.000 0.446 618 M N -0.727 118.880 119.600 0.012 0.000 2.447 618 M HA 0.093 4.570 4.480 -0.005 0.000 0.264 618 M C 1.890 178.195 176.300 0.010 0.000 1.095 618 M CA 1.700 57.007 55.300 0.011 0.000 1.125 618 M CB -1.438 31.170 32.600 0.013 0.000 1.389 618 M HN 0.332 nan 8.290 nan 0.000 0.459 619 S N 0.858 116.564 115.700 0.009 0.000 2.527 619 S HA 0.141 4.607 4.470 -0.005 0.000 0.222 619 S C 1.748 176.353 174.600 0.008 0.000 0.985 619 S CA 0.810 59.015 58.200 0.008 0.000 0.921 619 S CB -0.363 62.842 63.200 0.008 0.000 0.772 619 S HN 0.650 nan 8.310 nan 0.000 0.529 620 G N 1.178 109.983 108.800 0.009 0.000 3.042 620 G HA2 0.188 4.145 3.960 -0.005 0.000 0.212 620 G HA3 0.188 4.145 3.960 -0.005 0.000 0.212 620 G C 1.062 175.967 174.900 0.008 0.000 1.166 620 G CA 0.313 45.418 45.100 0.008 0.000 0.767 620 G HN 0.648 nan 8.290 nan 0.000 0.546 621 M N -1.882 117.723 119.600 0.008 0.000 2.260 621 M HA 0.479 4.956 4.480 -0.005 0.000 0.326 621 M C 1.206 177.511 176.300 0.008 0.000 0.930 621 M CA 0.291 55.595 55.300 0.008 0.000 1.051 621 M CB 0.164 32.769 32.600 0.008 0.000 1.748 621 M HN 0.011 nan 8.290 nan 0.000 0.606 622 L N 0.433 121.661 121.223 0.007 0.000 2.354 622 L HA 0.171 4.508 4.340 -0.005 0.000 0.212 622 L C 2.121 178.994 176.870 0.006 0.000 1.091 622 L CA 0.563 55.407 54.840 0.006 0.000 0.828 622 L CB 0.167 42.229 42.059 0.005 0.000 0.973 622 L HN 0.329 nan 8.230 nan 0.000 0.461 623 S N 0.126 115.830 115.700 0.006 0.000 2.395 623 S HA 0.003 4.470 4.470 -0.005 0.000 0.225 623 S C -0.635 173.969 174.600 0.006 0.000 1.027 623 S CA 0.694 58.898 58.200 0.006 0.000 0.965 623 S CB -0.652 62.551 63.200 0.006 0.000 0.812 623 S HN 0.336 nan 8.310 nan 0.000 0.482 624 P HA 0.171 nan 4.420 nan 0.000 0.249 624 P C 0.314 177.619 177.300 0.008 0.000 1.229 624 P CA 0.474 63.578 63.100 0.008 0.000 0.788 624 P CB 0.077 31.781 31.700 0.008 0.000 1.072 625 E N -0.229 119.976 120.200 0.008 0.000 2.359 625 E HA 0.127 4.473 4.350 -0.005 0.000 0.187 625 E C -0.120 176.485 176.600 0.009 0.000 1.081 625 E CA -0.049 56.357 56.400 0.009 0.000 0.929 625 E CB -0.135 29.570 29.700 0.008 0.000 1.086 625 E HN 0.310 nan 8.360 nan 0.000 0.462 626 L N 0.637 121.866 121.223 0.009 0.000 2.305 626 L HA 0.301 4.637 4.340 -0.005 0.000 0.284 626 L C 0.483 177.359 176.870 0.010 0.000 1.013 626 L CA -0.108 54.737 54.840 0.009 0.000 0.819 626 L CB 1.418 43.482 42.059 0.008 0.000 1.227 626 L HN -0.088 nan 8.230 nan 0.000 0.417 627 K N 0.812 121.220 120.400 0.012 0.000 2.765 627 K HA 0.053 4.370 4.320 -0.005 0.000 0.168 627 K C -0.032 176.577 176.600 0.016 0.000 1.849 627 K CA -0.089 56.206 56.287 0.013 0.000 1.350 627 K CB 0.385 32.893 32.500 0.014 0.000 2.021 627 K HN 0.539 nan 8.250 nan 0.000 0.603 628 Q N 1.854 121.665 119.800 0.018 0.000 2.318 628 Q HA 0.302 4.639 4.340 -0.005 0.000 0.222 628 Q C -0.634 175.381 176.000 0.025 0.000 1.003 628 Q CA 0.053 55.869 55.803 0.023 0.000 0.936 628 Q CB 0.915 29.668 28.738 0.025 0.000 1.204 628 Q HN 0.234 nan 8.270 nan 0.000 0.524 629 Q N -1.097 118.723 119.800 0.033 0.000 0.987 629 Q HA -0.202 4.135 4.340 -0.005 0.000 0.105 629 Q C -0.982 175.035 176.000 0.028 0.000 1.161 629 Q CA 0.676 56.502 55.803 0.039 0.000 0.193 629 Q CB -0.437 28.325 28.738 0.041 0.000 5.423 629 Q HN 0.863 nan 8.270 nan 0.000 0.292 630 I N 0.286 120.873 120.570 0.029 0.000 7.371 630 I HA -0.211 3.956 4.170 -0.005 0.000 0.126 630 I C -0.085 176.038 176.117 0.009 0.000 1.839 630 I CA 0.293 61.602 61.300 0.015 0.000 2.037 630 I CB 0.001 38.005 38.000 0.007 0.000 3.641 630 I HN 0.448 nan 8.210 nan 0.000 0.169 631 I N 7.582 128.153 120.570 0.001 0.000 2.624 631 I HA 0.207 4.374 4.170 -0.005 0.000 0.307 631 I C 1.451 177.554 176.117 -0.024 0.000 1.191 631 I CA 0.994 62.288 61.300 -0.010 0.000 1.708 631 I CB -1.641 36.346 38.000 -0.021 0.000 1.521 631 I HN 0.620 nan 8.210 nan 0.000 0.805 632 G N 5.542 114.334 108.800 -0.013 0.000 2.557 632 G HA2 0.629 4.586 3.960 -0.005 0.000 0.302 632 G HA3 0.629 4.586 3.960 -0.005 0.000 0.302 632 G C -0.170 174.721 174.900 -0.014 0.000 1.311 632 G CA -0.868 44.222 45.100 -0.017 0.000 1.030 632 G HN 0.526 nan 8.290 nan 0.000 0.509 633 L N -1.453 119.762 121.223 -0.013 0.000 2.416 633 L HA 0.709 5.045 4.340 -0.005 0.000 0.272 633 L C 0.160 177.030 176.870 0.000 0.000 1.161 633 L CA -0.284 54.551 54.840 -0.008 0.000 0.845 633 L CB 0.703 42.756 42.059 -0.009 0.000 1.119 633 L HN 0.740 nan 8.230 nan 0.000 0.464 634 A N 2.559 125.382 122.820 0.005 0.000 2.547 634 A HA 0.651 4.968 4.320 -0.005 0.000 0.298 634 A C -0.948 176.641 177.584 0.008 0.000 1.062 634 A CA -0.684 51.357 52.037 0.007 0.000 0.748 634 A CB 1.004 20.009 19.000 0.008 0.000 1.288 634 A HN 0.787 nan 8.150 nan 0.000 0.396 635 E N 0.567 120.769 120.200 0.005 0.000 2.199 635 E HA 0.601 4.948 4.350 -0.005 0.000 0.269 635 E C -1.474 175.123 176.600 -0.005 0.000 0.899 635 E CA -0.876 55.525 56.400 0.001 0.000 0.772 635 E CB 2.836 32.538 29.700 0.002 0.000 1.155 635 E HN 0.462 nan 8.360 nan 0.000 0.408 636 V N 3.097 123.003 119.914 -0.013 0.000 2.760 636 V HA 0.429 4.546 4.120 -0.005 0.000 0.309 636 V C -1.184 174.888 176.094 -0.037 0.000 1.077 636 V CA -0.623 61.664 62.300 -0.023 0.000 0.910 636 V CB 1.965 33.774 31.823 -0.024 0.000 1.008 636 V HN 0.587 nan 8.190 nan 0.000 0.424 637 R N 3.677 124.151 120.500 -0.045 0.000 2.387 637 R HA 0.462 4.799 4.340 -0.005 0.000 0.314 637 R C -1.274 174.967 176.300 -0.098 0.000 0.958 637 R CA -0.666 55.393 56.100 -0.069 0.000 0.846 637 R CB 1.291 31.558 30.300 -0.055 0.000 1.147 637 R HN 0.726 nan 8.270 nan 0.000 0.447 638 D N 2.637 122.954 120.400 -0.139 0.000 2.348 638 D HA 0.066 4.703 4.640 -0.005 0.000 0.253 638 D C 0.102 176.242 176.300 -0.266 0.000 1.161 638 D CA -0.075 53.823 54.000 -0.171 0.000 0.876 638 D CB 1.601 42.299 40.800 -0.170 0.000 1.160 638 D HN 0.104 nan 8.370 nan 0.000 0.459 639 V N 2.976 122.771 119.914 -0.198 0.000 3.133 639 V HA 0.183 4.300 4.120 -0.005 0.000 0.305 639 V C -0.135 175.811 176.094 -0.245 0.000 1.084 639 V CA -0.355 61.832 62.300 -0.187 0.000 1.089 639 V CB 0.472 32.264 31.823 -0.051 0.000 1.073 639 V HN 0.378 nan 8.190 nan 0.000 0.477 640 F N 5.068 125.008 119.950 -0.017 0.000 2.495 640 F HA 0.375 4.897 4.527 -0.009 0.000 0.365 640 F C 0.888 176.678 175.800 -0.016 0.000 1.090 640 F CA -0.243 57.748 58.000 -0.015 0.000 1.235 640 F CB 0.383 39.376 39.000 -0.013 0.000 1.119 640 F HN 0.384 nan 8.300 nan 0.000 0.562 641 K N 1.454 121.953 120.400 0.166 0.000 3.851 641 K HA -0.161 4.156 4.320 -0.005 0.000 0.284 641 K C -0.829 175.791 176.600 0.034 0.000 1.048 641 K CA 0.564 56.903 56.287 0.087 0.000 0.862 641 K CB -1.649 30.901 32.500 0.084 0.000 1.439 641 K HN 0.722 nan 8.250 nan 0.000 0.446 642 S N 0.398 116.101 115.700 0.006 0.000 2.707 642 S HA 0.625 5.092 4.470 -0.005 0.000 0.303 642 S C -1.689 172.904 174.600 -0.011 0.000 1.132 642 S CA -1.287 56.906 58.200 -0.013 0.000 1.046 642 S CB 2.274 65.453 63.200 -0.035 0.000 1.004 642 S HN 0.138 nan 8.310 nan 0.000 0.483 643 P HA 0.083 nan 4.420 nan 0.000 0.271 643 P C -0.771 176.542 177.300 0.021 0.000 1.212 643 P CA -0.016 63.089 63.100 0.008 0.000 0.788 643 P CB 0.433 32.137 31.700 0.006 0.000 0.865 644 K N 0.331 120.760 120.400 0.047 0.000 2.527 644 K HA 0.461 4.778 4.320 -0.005 0.000 0.260 644 K C -1.141 175.572 176.600 0.189 0.000 0.937 644 K CA -0.501 55.832 56.287 0.076 0.000 0.826 644 K CB 1.926 34.442 32.500 0.025 0.000 1.359 644 K HN 0.490 nan 8.250 nan 0.000 0.434 645 F N 0.458 120.404 119.950 -0.007 0.000 1.850 645 F HA 0.139 4.669 4.527 0.005 0.000 0.242 645 F C -0.134 175.677 175.800 0.019 0.000 1.282 645 F CA 0.656 58.660 58.000 0.007 0.000 1.185 645 F CB 0.079 39.081 39.000 0.005 0.000 2.115 645 F HN 0.569 nan 8.300 nan 0.000 0.102 646 G N 0.994 109.930 108.800 0.227 0.000 4.098 646 G HA2 0.497 4.454 3.960 -0.005 0.000 0.300 646 G HA3 0.497 4.454 3.960 -0.005 0.000 0.300 646 G C 0.240 175.194 174.900 0.089 0.000 1.187 646 G CA 0.249 45.396 45.100 0.077 0.000 0.964 646 G HN 1.285 nan 8.290 nan 0.000 0.559 647 A N 0.354 123.221 122.820 0.078 0.000 1.991 647 A HA -0.209 4.107 4.320 -0.005 0.000 0.257 647 A C 0.613 178.214 177.584 0.029 0.000 1.283 647 A CA 0.598 52.661 52.037 0.043 0.000 0.762 647 A CB -1.521 17.483 19.000 0.006 0.000 1.135 647 A HN 0.609 nan 8.150 nan 0.000 0.321 648 I N 1.169 121.764 120.570 0.041 0.000 2.227 648 I HA 0.361 4.528 4.170 -0.005 0.000 0.297 648 I C 0.878 176.994 176.117 -0.000 0.000 1.173 648 I CA 0.536 61.848 61.300 0.020 0.000 1.356 648 I CB 0.271 38.287 38.000 0.027 0.000 1.485 648 I HN 0.633 nan 8.210 nan 0.000 0.604 649 A N 4.057 126.868 122.820 -0.015 0.000 2.337 649 A HA 0.772 5.089 4.320 -0.005 0.000 0.329 649 A C 0.344 177.901 177.584 -0.045 0.000 1.146 649 A CA -0.588 51.430 52.037 -0.032 0.000 0.800 649 A CB 1.077 20.052 19.000 -0.042 0.000 1.220 649 A HN 0.607 nan 8.150 nan 0.000 0.472 650 G N 0.163 108.930 108.800 -0.054 0.000 2.358 650 G HA2 0.461 4.418 3.960 -0.005 0.000 0.273 650 G HA3 0.461 4.418 3.960 -0.005 0.000 0.273 650 G C -0.311 174.547 174.900 -0.070 0.000 1.215 650 G CA 0.012 45.073 45.100 -0.065 0.000 0.910 650 G HN 0.855 nan 8.290 nan 0.000 0.467 651 C N 3.430 122.690 119.300 -0.066 0.000 2.547 651 C HA 0.575 5.032 4.460 -0.005 0.000 0.313 651 C C 0.225 175.185 174.990 -0.050 0.000 1.191 651 C CA -0.880 58.100 59.018 -0.063 0.000 1.474 651 C CB 1.223 28.928 27.740 -0.058 0.000 2.081 651 C HN 0.697 nan 8.230 nan 0.000 0.476 652 M N 2.432 122.005 119.600 -0.045 0.000 2.157 652 M HA 0.392 4.869 4.480 -0.005 0.000 0.354 652 M C -0.450 175.838 176.300 -0.021 0.000 1.170 652 M CA -0.357 54.927 55.300 -0.028 0.000 1.060 652 M CB 1.189 33.778 32.600 -0.018 0.000 1.615 652 M HN 0.385 nan 8.290 nan 0.000 0.460 653 V N 3.559 123.466 119.914 -0.011 0.000 2.530 653 V HA 0.108 4.225 4.120 -0.005 0.000 0.282 653 V C 0.891 176.984 176.094 -0.001 0.000 1.048 653 V CA 0.238 62.535 62.300 -0.006 0.000 0.997 653 V CB 1.162 32.986 31.823 0.001 0.000 0.987 653 V HN 0.979 nan 8.190 nan 0.000 0.477 654 T N 3.384 117.937 114.554 -0.001 0.000 2.898 654 T HA 0.155 4.502 4.350 -0.005 0.000 0.241 654 T C 0.436 175.139 174.700 0.005 0.000 1.024 654 T CA 0.423 62.525 62.100 0.002 0.000 1.174 654 T CB 0.217 69.085 68.868 0.001 0.000 0.873 654 T HN 0.692 nan 8.240 nan 0.000 0.422 655 E N -0.901 119.302 120.200 0.005 0.000 2.392 655 E HA 0.518 4.865 4.350 -0.005 0.000 0.269 655 E C -0.131 176.472 176.600 0.006 0.000 0.924 655 E CA -0.446 55.958 56.400 0.006 0.000 0.784 655 E CB 2.345 32.048 29.700 0.005 0.000 1.292 655 E HN 0.494 nan 8.360 nan 0.000 0.447 656 G N -0.329 108.475 108.800 0.006 0.000 2.750 656 G HA2 -0.217 3.740 3.960 -0.005 0.000 0.228 656 G HA3 -0.217 3.740 3.960 -0.005 0.000 0.228 656 G C -0.783 174.122 174.900 0.008 0.000 1.367 656 G CA -0.405 44.699 45.100 0.006 0.000 0.871 656 G HN 0.463 nan 8.290 nan 0.000 0.560 657 V N 0.072 119.992 119.914 0.009 0.000 2.313 657 V HA 0.494 4.611 4.120 -0.005 0.000 0.278 657 V C 0.597 176.699 176.094 0.013 0.000 1.017 657 V CA -0.668 61.639 62.300 0.012 0.000 0.823 657 V CB 1.296 33.127 31.823 0.013 0.000 1.010 657 V HN 0.937 nan 8.190 nan 0.000 0.443 658 V N 5.904 125.826 119.914 0.013 0.000 2.372 658 V HA 0.327 4.444 4.120 -0.005 0.000 0.261 658 V C 0.456 176.561 176.094 0.019 0.000 1.055 658 V CA -0.463 61.845 62.300 0.013 0.000 0.930 658 V CB 0.164 31.991 31.823 0.007 0.000 1.031 658 V HN 0.843 nan 8.190 nan 0.000 0.479 659 K N 4.063 124.478 120.400 0.026 0.000 2.210 659 K HA 0.644 4.961 4.320 -0.005 0.000 0.236 659 K C -0.034 176.594 176.600 0.047 0.000 1.016 659 K CA -1.018 55.291 56.287 0.036 0.000 0.913 659 K CB 1.497 34.022 32.500 0.042 0.000 1.141 659 K HN 0.470 nan 8.250 nan 0.000 0.462 660 R N 0.574 121.111 120.500 0.062 0.000 2.531 660 R HA 0.055 4.392 4.340 -0.005 0.000 0.273 660 R C 0.116 176.509 176.300 0.156 0.000 1.070 660 R CA -0.057 56.094 56.100 0.086 0.000 1.112 660 R CB 0.197 30.542 30.300 0.075 0.000 1.049 660 R HN 0.865 nan 8.270 nan 0.000 0.508 661 H N -0.614 118.476 119.070 0.033 0.000 3.641 661 H HA -0.173 4.379 4.556 -0.006 0.000 0.193 661 H C -0.850 174.515 175.328 0.061 0.000 1.013 661 H CA 0.955 57.030 56.048 0.045 0.000 1.212 661 H CB -1.364 28.422 29.762 0.039 0.000 1.089 661 H HN 0.570 nan 8.280 nan 0.000 0.339 662 N N 2.260 120.960 118.700 0.001 0.000 2.497 662 N HA 0.240 4.977 4.740 -0.005 0.000 0.271 662 N C -2.587 172.920 175.510 -0.006 0.000 1.142 662 N CA -1.188 51.851 53.050 -0.019 0.000 0.965 662 N CB 0.848 39.345 38.487 0.018 0.000 1.077 662 N HN 0.278 nan 8.380 nan 0.000 0.462 663 P HA 0.196 nan 4.420 nan 0.000 0.271 663 P C -0.296 177.037 177.300 0.056 0.000 1.216 663 P CA 0.089 63.262 63.100 0.121 0.000 0.776 663 P CB 0.740 32.615 31.700 0.293 0.000 0.881 664 I N 3.720 124.234 120.570 -0.094 0.000 2.441 664 I HA 0.397 4.564 4.170 -0.005 0.000 0.295 664 I C 0.677 176.695 176.117 -0.166 0.000 0.994 664 I CA -0.616 60.611 61.300 -0.122 0.000 1.144 664 I CB 1.212 39.118 38.000 -0.156 0.000 1.314 664 I HN 0.191 nan 8.210 nan 0.000 0.445 665 R N 4.108 124.568 120.500 -0.067 0.000 2.930 665 R HA 0.698 5.035 4.340 -0.005 0.000 0.257 665 R C -0.862 175.412 176.300 -0.044 0.000 1.107 665 R CA -0.851 55.214 56.100 -0.058 0.000 0.999 665 R CB 1.807 32.114 30.300 0.011 0.000 1.209 665 R HN 0.262 nan 8.270 nan 0.000 0.486 666 V N 1.141 121.034 119.914 -0.035 0.000 3.369 666 V HA 0.360 4.477 4.120 -0.005 0.000 0.309 666 V C 1.086 177.178 176.094 -0.002 0.000 1.069 666 V CA -0.887 61.399 62.300 -0.023 0.000 1.042 666 V CB 0.617 32.427 31.823 -0.021 0.000 1.192 666 V HN 0.452 nan 8.190 nan 0.000 0.447 667 L N 1.403 122.626 121.223 -0.001 0.000 2.482 667 L HA 0.153 4.489 4.340 -0.005 0.000 0.273 667 L C 1.886 178.766 176.870 0.016 0.000 1.228 667 L CA 0.171 55.016 54.840 0.008 0.000 0.827 667 L CB 0.096 42.157 42.059 0.004 0.000 1.099 667 L HN 0.743 nan 8.230 nan 0.000 0.494 668 R N -0.346 120.167 120.500 0.022 0.000 2.275 668 R HA -0.074 4.263 4.340 -0.005 0.000 0.199 668 R C 0.904 177.216 176.300 0.020 0.000 0.989 668 R CA 0.825 56.941 56.100 0.026 0.000 1.016 668 R CB -0.236 30.082 30.300 0.030 0.000 0.918 668 R HN 0.643 nan 8.270 nan 0.000 0.473 669 D N 0.621 121.029 120.400 0.015 0.000 2.149 669 D HA -0.051 4.586 4.640 -0.005 0.000 0.201 669 D C 0.248 176.555 176.300 0.011 0.000 0.972 669 D CA 0.915 54.923 54.000 0.012 0.000 0.835 669 D CB 0.204 41.010 40.800 0.010 0.000 0.966 669 D HN 0.182 nan 8.370 nan 0.000 0.476 670 N N -0.777 117.929 118.700 0.010 0.000 2.752 670 N HA 0.243 4.980 4.740 -0.005 0.000 0.316 670 N C -0.734 174.782 175.510 0.010 0.000 1.343 670 N CA -0.524 52.531 53.050 0.008 0.000 0.875 670 N CB 0.218 38.709 38.487 0.005 0.000 1.120 670 N HN -0.210 nan 8.380 nan 0.000 0.562 671 V N 0.964 120.882 119.914 0.007 0.000 2.607 671 V HA 0.160 4.277 4.120 -0.005 0.000 0.289 671 V C 0.493 176.588 176.094 0.001 0.000 1.053 671 V CA -0.706 61.598 62.300 0.006 0.000 0.996 671 V CB 1.433 33.257 31.823 0.001 0.000 0.995 671 V HN 0.294 nan 8.190 nan 0.000 0.476 672 V N 5.979 125.896 119.914 0.006 0.000 1.956 672 V HA 0.153 4.269 4.120 -0.005 0.000 0.248 672 V C 0.318 176.371 176.094 -0.067 0.000 1.615 672 V CA 0.314 62.611 62.300 -0.005 0.000 1.558 672 V CB -1.703 30.152 31.823 0.053 0.000 1.529 672 V HN 0.540 nan 8.190 nan 0.000 0.505 673 I N 1.259 121.800 120.570 -0.050 0.000 2.612 673 I HA 0.251 4.418 4.170 -0.005 0.000 0.295 673 I C 0.187 176.283 176.117 -0.034 0.000 1.011 673 I CA -0.775 60.497 61.300 -0.046 0.000 1.326 673 I CB 0.650 38.639 38.000 -0.018 0.000 1.427 673 I HN 0.309 nan 8.210 nan 0.000 0.537 674 Y N 4.425 124.622 120.300 -0.172 0.000 2.537 674 Y HA -0.007 4.541 4.550 -0.004 0.000 0.339 674 Y C 1.138 176.981 175.900 -0.095 0.000 1.066 674 Y CA 0.311 58.314 58.100 -0.162 0.000 1.357 674 Y CB 0.504 38.862 38.460 -0.170 0.000 1.175 674 Y HN 0.625 nan 8.280 nan 0.000 0.525 675 E N 3.305 123.290 120.200 -0.359 0.000 2.201 675 E HA 0.281 4.628 4.350 -0.005 0.000 0.193 675 E C 0.651 176.994 176.600 -0.429 0.000 0.957 675 E CA 0.749 56.980 56.400 -0.283 0.000 0.858 675 E CB 0.300 29.888 29.700 -0.187 0.000 0.816 675 E HN 0.944 nan 8.360 nan 0.000 0.475 676 G N 0.020 108.342 108.800 -0.797 0.000 2.356 676 G HA2 0.199 4.156 3.960 -0.005 0.000 0.281 676 G HA3 0.199 4.156 3.960 -0.005 0.000 0.281 676 G C -1.607 172.933 174.900 -0.600 0.000 1.246 676 G CA -0.535 44.169 45.100 -0.659 0.000 0.889 676 G HN 0.094 nan 8.290 nan 0.000 0.486 677 E N -0.947 119.115 120.200 -0.230 0.000 2.354 677 E HA 0.458 4.805 4.350 -0.005 0.000 0.283 677 E C -1.211 175.374 176.600 -0.026 0.000 0.938 677 E CA -0.758 55.595 56.400 -0.078 0.000 0.777 677 E CB 1.860 31.588 29.700 0.047 0.000 1.222 677 E HN 0.424 nan 8.360 nan 0.000 0.423 678 L N 4.164 125.385 121.223 -0.004 0.000 2.500 678 L HA 0.121 4.458 4.340 -0.005 0.000 0.272 678 L C 1.173 178.070 176.870 0.044 0.000 1.149 678 L CA 0.514 55.363 54.840 0.014 0.000 0.897 678 L CB 0.275 42.343 42.059 0.015 0.000 1.178 678 L HN 0.667 nan 8.230 nan 0.000 0.473 679 E N 1.197 121.418 120.200 0.034 0.000 2.012 679 E HA 0.065 4.412 4.350 -0.005 0.000 0.192 679 E C -0.070 176.553 176.600 0.040 0.000 0.977 679 E CA 0.750 57.176 56.400 0.043 0.000 0.832 679 E CB 0.149 29.870 29.700 0.035 0.000 0.790 679 E HN 0.595 nan 8.360 nan 0.000 0.466 680 S N 0.155 115.873 115.700 0.030 0.000 2.548 680 S HA 0.432 4.899 4.470 -0.005 0.000 0.276 680 S C -0.858 173.753 174.600 0.019 0.000 1.129 680 S CA -0.714 57.502 58.200 0.027 0.000 0.931 680 S CB 1.321 64.536 63.200 0.026 0.000 1.068 680 S HN 0.111 nan 8.310 nan 0.000 0.480 681 L N 2.575 123.809 121.223 0.019 0.000 2.309 681 L HA 0.694 5.031 4.340 -0.005 0.000 0.282 681 L C 0.183 177.062 176.870 0.014 0.000 1.036 681 L CA -0.712 54.135 54.840 0.012 0.000 0.806 681 L CB 1.100 43.168 42.059 0.014 0.000 1.220 681 L HN 0.488 nan 8.230 nan 0.000 0.429 682 R N 2.775 123.277 120.500 0.004 0.000 2.500 682 R HA 0.298 4.635 4.340 -0.005 0.000 0.299 682 R C -0.985 175.314 176.300 -0.002 0.000 1.038 682 R CA -0.679 55.427 56.100 0.011 0.000 0.903 682 R CB 1.381 31.686 30.300 0.009 0.000 1.177 682 R HN 0.628 nan 8.270 nan 0.000 0.455 683 R N 5.200 125.725 120.500 0.042 0.000 2.205 683 R HA 0.148 4.485 4.340 -0.005 0.000 0.342 683 R C -0.106 176.326 176.300 0.221 0.000 1.058 683 R CA 0.329 56.477 56.100 0.080 0.000 0.904 683 R CB -0.018 30.374 30.300 0.153 0.000 1.089 683 R HN 0.738 nan 8.270 nan 0.000 0.471 684 F N 2.310 122.264 119.950 0.008 0.000 2.557 684 F HA -0.528 3.994 4.527 -0.007 0.000 0.706 684 F C 1.405 177.209 175.800 0.007 0.000 0.487 684 F CA 2.513 60.518 58.000 0.007 0.000 0.710 684 F CB -0.882 38.123 39.000 0.007 0.000 1.594 684 F HN 0.540 nan 8.300 nan 0.000 0.267 685 K N -1.383 119.160 120.400 0.239 0.000 2.443 685 K HA 0.120 4.437 4.320 -0.005 0.000 0.200 685 K C -0.396 176.257 176.600 0.088 0.000 1.278 685 K CA 0.289 56.650 56.287 0.124 0.000 0.925 685 K CB 0.278 32.836 32.500 0.096 0.000 1.225 685 K HN 0.123 nan 8.250 nan 0.000 0.514 686 D N 2.649 123.107 120.400 0.097 0.000 2.424 686 D HA -0.035 4.602 4.640 -0.005 0.000 0.244 686 D C -0.576 175.759 176.300 0.058 0.000 1.134 686 D CA 0.517 54.558 54.000 0.068 0.000 0.881 686 D CB 0.822 41.662 40.800 0.067 0.000 1.191 686 D HN 0.102 nan 8.370 nan 0.000 0.445 687 D N 2.450 122.875 120.400 0.043 0.000 2.411 687 D HA 0.146 4.783 4.640 -0.005 0.000 0.225 687 D C -0.581 175.739 176.300 0.034 0.000 1.156 687 D CA -0.412 53.609 54.000 0.035 0.000 0.874 687 D CB 0.690 41.507 40.800 0.028 0.000 1.034 687 D HN -0.032 nan 8.370 nan 0.000 0.502 688 V N 3.863 123.798 119.914 0.035 0.000 2.617 688 V HA 0.222 4.339 4.120 -0.005 0.000 0.298 688 V C 1.304 177.415 176.094 0.029 0.000 1.048 688 V CA -0.679 61.641 62.300 0.033 0.000 0.964 688 V CB 1.524 33.370 31.823 0.038 0.000 1.004 688 V HN 0.617 nan 8.190 nan 0.000 0.466 689 N N 1.372 120.089 118.700 0.029 0.000 2.432 689 N HA 0.081 4.818 4.740 -0.005 0.000 0.174 689 N C 0.160 175.688 175.510 0.030 0.000 1.037 689 N CA -0.046 53.022 53.050 0.030 0.000 0.892 689 N CB 0.516 39.019 38.487 0.028 0.000 1.049 689 N HN 0.773 nan 8.380 nan 0.000 0.442 690 E N 0.514 120.730 120.200 0.028 0.000 2.241 690 E HA 0.411 4.758 4.350 -0.005 0.000 0.263 690 E C -1.581 175.034 176.600 0.025 0.000 0.882 690 E CA -0.816 55.600 56.400 0.026 0.000 0.769 690 E CB 2.950 32.664 29.700 0.024 0.000 1.185 690 E HN -0.106 nan 8.360 nan 0.000 0.415 691 V N 3.730 123.657 119.914 0.022 0.000 2.409 691 V HA 0.493 4.609 4.120 -0.005 0.000 0.291 691 V C -0.013 176.091 176.094 0.018 0.000 1.020 691 V CA -0.610 61.702 62.300 0.021 0.000 0.848 691 V CB 1.633 33.465 31.823 0.015 0.000 0.990 691 V HN 0.576 nan 8.190 nan 0.000 0.430 692 R N 3.433 123.945 120.500 0.020 0.000 2.930 692 R HA 0.454 4.791 4.340 -0.005 0.000 0.257 692 R C 1.050 177.361 176.300 0.018 0.000 1.107 692 R CA -0.123 55.988 56.100 0.017 0.000 0.999 692 R CB 1.465 31.776 30.300 0.018 0.000 1.209 692 R HN 0.839 nan 8.270 nan 0.000 0.486 693 N N -0.560 118.149 118.700 0.016 0.000 3.600 693 N HA -0.260 4.477 4.740 -0.005 0.000 0.201 693 N C -0.151 175.369 175.510 0.016 0.000 0.245 693 N CA 2.476 55.536 53.050 0.016 0.000 2.387 693 N CB -1.387 37.111 38.487 0.019 0.000 1.323 693 N HN 0.741 nan 8.380 nan 0.000 0.383 694 G N -0.464 108.348 108.800 0.020 0.000 4.809 694 G HA2 0.432 4.389 3.960 -0.005 0.000 0.225 694 G HA3 0.432 4.389 3.960 -0.005 0.000 0.225 694 G C 0.452 175.368 174.900 0.027 0.000 1.929 694 G CA 0.508 45.620 45.100 0.019 0.000 0.616 694 G HN 0.347 nan 8.290 nan 0.000 0.286 695 M N 0.614 120.231 119.600 0.029 0.000 2.319 695 M HA 0.243 4.720 4.480 -0.005 0.000 0.265 695 M C 1.060 177.377 176.300 0.028 0.000 1.068 695 M CA 1.034 56.361 55.300 0.046 0.000 1.118 695 M CB -0.120 32.508 32.600 0.048 0.000 1.395 695 M HN 0.539 nan 8.290 nan 0.000 0.435 696 E N 0.019 120.213 120.200 -0.009 0.000 3.439 696 E HA -0.191 4.156 4.350 -0.005 0.000 0.149 696 E C -1.425 175.107 176.600 -0.113 0.000 1.846 696 E CA 0.027 56.395 56.400 -0.053 0.000 0.770 696 E CB -0.884 28.786 29.700 -0.050 0.000 1.082 696 E HN 0.567 nan 8.360 nan 0.000 0.357 697 C N 1.658 120.903 119.300 -0.091 0.000 2.871 697 C HA 0.817 5.274 4.460 -0.005 0.000 0.351 697 C C 1.110 176.043 174.990 -0.096 0.000 1.338 697 C CA -0.202 58.751 59.018 -0.108 0.000 1.686 697 C CB 1.643 29.353 27.740 -0.049 0.000 2.135 697 C HN 0.804 nan 8.230 nan 0.000 0.476 698 G N 1.098 109.847 108.800 -0.086 0.000 2.857 698 G HA2 0.517 4.474 3.960 -0.005 0.000 0.326 698 G HA3 0.517 4.474 3.960 -0.005 0.000 0.326 698 G C -0.522 174.357 174.900 -0.034 0.000 0.950 698 G CA 0.036 45.099 45.100 -0.062 0.000 1.400 698 G HN 0.502 nan 8.290 nan 0.000 0.473 699 I N 2.123 122.673 120.570 -0.033 0.000 2.517 699 I HA 0.262 4.429 4.170 -0.005 0.000 0.285 699 I C 1.152 177.262 176.117 -0.012 0.000 1.106 699 I CA 0.140 61.428 61.300 -0.020 0.000 1.402 699 I CB 1.381 39.365 38.000 -0.027 0.000 1.399 699 I HN 0.311 nan 8.210 nan 0.000 0.535 700 G N 5.733 114.532 108.800 -0.001 0.000 2.319 700 G HA2 0.567 4.523 3.960 -0.005 0.000 0.308 700 G HA3 0.567 4.523 3.960 -0.005 0.000 0.308 700 G C -1.183 173.720 174.900 0.006 0.000 1.117 700 G CA -0.368 44.738 45.100 0.010 0.000 0.903 700 G HN 0.499 nan 8.290 nan 0.000 0.436 701 V N 2.506 122.420 119.914 -0.000 0.000 3.012 701 V HA 0.554 4.671 4.120 -0.005 0.000 0.307 701 V C -0.846 175.235 176.094 -0.020 0.000 1.166 701 V CA -1.251 61.038 62.300 -0.017 0.000 0.974 701 V CB 2.222 34.022 31.823 -0.040 0.000 1.040 701 V HN 0.707 nan 8.190 nan 0.000 0.428 702 K N 4.882 125.262 120.400 -0.033 0.000 2.171 702 K HA 0.424 4.741 4.320 -0.005 0.000 0.274 702 K C -0.405 176.160 176.600 -0.058 0.000 1.110 702 K CA -0.031 56.234 56.287 -0.038 0.000 0.952 702 K CB -0.060 32.425 32.500 -0.025 0.000 1.309 702 K HN 0.578 nan 8.250 nan 0.000 0.414 703 N N 0.917 119.599 118.700 -0.030 0.000 2.890 703 N HA 0.412 5.149 4.740 -0.005 0.000 0.317 703 N C -1.114 174.452 175.510 0.094 0.000 1.355 703 N CA -0.528 52.519 53.050 -0.005 0.000 0.803 703 N CB 0.754 39.225 38.487 -0.025 0.000 1.465 703 N HN 0.225 nan 8.380 nan 0.000 0.591 704 Y N -0.365 119.891 120.300 -0.073 0.000 3.286 704 Y HA 0.342 4.889 4.550 -0.005 0.000 0.270 704 Y C 0.791 176.664 175.900 -0.044 0.000 2.084 704 Y CA -0.488 57.577 58.100 -0.058 0.000 1.003 704 Y CB 0.255 38.683 38.460 -0.055 0.000 1.695 704 Y HN 0.446 nan 8.280 nan 0.000 0.495 705 N N 0.456 118.914 118.700 -0.403 0.000 2.461 705 N HA -0.086 4.651 4.740 -0.005 0.000 0.188 705 N C 0.029 175.495 175.510 -0.074 0.000 1.134 705 N CA 0.786 53.660 53.050 -0.292 0.000 0.878 705 N CB 0.077 38.311 38.487 -0.420 0.000 0.972 705 N HN 0.524 nan 8.380 nan 0.000 0.456 706 D N 0.096 120.516 120.400 0.033 0.000 2.264 706 D HA -0.051 4.586 4.640 -0.005 0.000 0.208 706 D C 0.617 176.909 176.300 -0.013 0.000 0.966 706 D CA 0.364 54.383 54.000 0.031 0.000 0.864 706 D CB 0.411 41.244 40.800 0.056 0.000 0.933 706 D HN 0.006 nan 8.370 nan 0.000 0.499 707 V N 0.179 120.076 119.914 -0.029 0.000 2.617 707 V HA 0.452 4.569 4.120 -0.005 0.000 0.298 707 V C -0.184 175.875 176.094 -0.058 0.000 1.048 707 V CA -0.397 61.873 62.300 -0.049 0.000 0.964 707 V CB 1.584 33.375 31.823 -0.054 0.000 1.004 707 V HN -0.093 nan 8.190 nan 0.000 0.466 708 R N 1.979 122.439 120.500 -0.067 0.000 2.869 708 R HA 0.509 4.845 4.340 -0.005 0.000 0.263 708 R C -0.932 175.298 176.300 -0.117 0.000 1.066 708 R CA -0.598 55.459 56.100 -0.072 0.000 0.960 708 R CB 1.706 31.976 30.300 -0.049 0.000 1.221 708 R HN 0.657 nan 8.270 nan 0.000 0.474 709 T N -0.521 113.949 114.554 -0.140 0.000 2.743 709 T HA 0.456 4.803 4.350 -0.005 0.000 0.293 709 T C 0.768 175.165 174.700 -0.505 0.000 0.945 709 T CA 0.873 62.792 62.100 -0.302 0.000 1.030 709 T CB 0.485 69.203 68.868 -0.249 0.000 0.912 709 T HN 0.771 nan 8.240 nan 0.000 0.483 710 G N 4.132 112.564 108.800 -0.612 0.000 2.144 710 G HA2 -0.155 3.802 3.960 -0.005 0.000 0.218 710 G HA3 -0.155 3.802 3.960 -0.005 0.000 0.218 710 G C -0.312 174.464 174.900 -0.207 0.000 0.988 710 G CA -0.228 44.538 45.100 -0.557 0.000 0.659 710 G HN 0.725 nan 8.290 nan 0.000 0.522 711 D N 0.112 120.412 120.400 -0.167 0.000 2.255 711 D HA 0.501 5.138 4.640 -0.005 0.000 0.249 711 D C 0.560 176.814 176.300 -0.076 0.000 1.078 711 D CA -0.100 53.846 54.000 -0.090 0.000 0.896 711 D CB 1.776 42.530 40.800 -0.076 0.000 1.194 711 D HN 0.124 nan 8.370 nan 0.000 0.429 712 V N 4.020 123.907 119.914 -0.045 0.000 2.368 712 V HA 0.273 4.390 4.120 -0.005 0.000 0.266 712 V C 0.500 176.579 176.094 -0.026 0.000 1.045 712 V CA -0.451 61.830 62.300 -0.032 0.000 0.899 712 V CB 0.363 32.177 31.823 -0.015 0.000 1.006 712 V HN 0.395 nan 8.190 nan 0.000 0.470 713 I N 4.263 124.815 120.570 -0.030 0.000 2.437 713 I HA 0.463 4.630 4.170 -0.005 0.000 0.298 713 I C 0.201 176.314 176.117 -0.007 0.000 0.984 713 I CA -0.190 61.095 61.300 -0.024 0.000 1.214 713 I CB 1.698 39.674 38.000 -0.040 0.000 1.365 713 I HN 0.633 nan 8.210 nan 0.000 0.469 714 E N 4.771 124.977 120.200 0.011 0.000 2.238 714 E HA 0.455 4.801 4.350 -0.005 0.000 0.267 714 E C -1.429 175.204 176.600 0.055 0.000 0.887 714 E CA -0.783 55.635 56.400 0.031 0.000 0.769 714 E CB 2.278 32.004 29.700 0.044 0.000 1.187 714 E HN 0.275 nan 8.360 nan 0.000 0.416 715 V N 4.340 124.287 119.914 0.056 0.000 2.530 715 V HA 0.074 4.191 4.120 -0.005 0.000 0.282 715 V C 0.108 176.288 176.094 0.143 0.000 1.048 715 V CA -0.217 62.132 62.300 0.081 0.000 0.997 715 V CB 0.395 32.244 31.823 0.044 0.000 0.987 715 V HN 0.575 nan 8.190 nan 0.000 0.477 716 F N 4.746 124.702 119.950 0.011 0.000 2.494 716 F HA 0.210 4.733 4.527 -0.005 0.000 0.369 716 F C 0.839 176.645 175.800 0.010 0.000 1.098 716 F CA -0.423 57.590 58.000 0.021 0.000 1.154 716 F CB 0.084 39.115 39.000 0.052 0.000 1.103 716 F HN 0.562 nan 8.300 nan 0.000 0.549 717 E N 6.602 126.532 120.200 -0.449 0.000 2.152 717 E HA 0.200 4.547 4.350 -0.005 0.000 0.285 717 E C -0.459 175.664 176.600 -0.795 0.000 1.043 717 E CA -0.691 55.453 56.400 -0.425 0.000 0.839 717 E CB 0.932 30.478 29.700 -0.256 0.000 1.069 717 E HN 0.396 nan 8.360 nan 0.000 0.399 718 I N 3.570 123.804 120.570 -0.559 0.000 2.618 718 I HA -0.053 4.114 4.170 -0.005 0.000 0.284 718 I C 0.638 176.582 176.117 -0.289 0.000 1.146 718 I CA 0.209 61.237 61.300 -0.452 0.000 1.425 718 I CB 0.206 38.120 38.000 -0.144 0.000 1.383 718 I HN 0.481 nan 8.210 nan 0.000 0.562 719 I N 7.058 127.490 120.570 -0.231 0.000 2.624 719 I HA -0.016 4.151 4.170 -0.005 0.000 0.307 719 I C 0.839 176.911 176.117 -0.075 0.000 1.191 719 I CA 0.925 62.148 61.300 -0.128 0.000 1.708 719 I CB -0.666 37.291 38.000 -0.073 0.000 1.521 719 I HN 0.783 nan 8.210 nan 0.000 0.805 720 E N 1.932 122.085 120.200 -0.078 0.000 1.292 720 E HA -0.008 4.339 4.350 -0.005 0.000 0.214 720 E C 1.223 177.790 176.600 -0.054 0.000 1.047 720 E CA -0.034 56.336 56.400 -0.051 0.000 1.073 720 E CB 0.069 29.747 29.700 -0.037 0.000 4.695 720 E HN 0.356 nan 8.360 nan 0.000 0.688 721 I N 1.897 122.422 120.570 -0.074 0.000 3.603 721 I HA 0.019 4.186 4.170 -0.005 0.000 0.297 721 I C 2.205 178.275 176.117 -0.078 0.000 1.269 721 I CA 1.007 62.266 61.300 -0.068 0.000 1.361 721 I CB -0.588 37.369 38.000 -0.072 0.000 1.063 721 I HN 0.235 nan 8.210 nan 0.000 0.448 722 Q N 2.442 122.182 119.800 -0.099 0.000 2.079 722 Q HA -0.118 4.219 4.340 -0.005 0.000 0.200 722 Q C 0.977 176.941 176.000 -0.060 0.000 0.974 722 Q CA 0.933 56.679 55.803 -0.095 0.000 0.840 722 Q CB 0.177 28.846 28.738 -0.115 0.000 0.898 722 Q HN 0.469 nan 8.270 nan 0.000 0.430 723 R N 1.468 121.938 120.500 -0.051 0.000 2.593 723 R HA 0.215 4.552 4.340 -0.005 0.000 0.282 723 R C -0.299 175.984 176.300 -0.029 0.000 1.300 723 R CA -0.064 56.015 56.100 -0.035 0.000 1.221 723 R CB 0.433 30.715 30.300 -0.030 0.000 1.157 723 R HN -0.078 nan 8.270 nan 0.000 0.555 724 T N 0.000 114.538 114.554 -0.027 0.000 3.816 724 T HA 0.000 4.347 4.350 -0.005 0.000 0.228 724 T CA 0.000 62.087 62.100 -0.021 0.000 1.349 724 T CB 0.000 68.856 68.868 -0.020 0.000 0.612 724 T HN 0.000 nan 8.240 nan 0.000 0.658