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 1cr0_1_A DATA FIRST_RESID 271 DATA SEQUENCE MRERIREHLS SEESVGLLFS GCTGINDKTL GARGGEVIMV TSGSGMGKST DATA SEQUENCE FVRQQALQWG TAMGKKVGLA MLEESVEETA EDLIGLHNRV RLRQSDSLKR DATA SEQUENCE EIIENGKFDQ WFDELFGNDT FHLYDSFAEA ETDRLLAKLA YMRSGLGCDV DATA SEQUENCE IILDHISIXX XXXXXXXXRK MIDNLMTKLK GFAKSTGVVL VVICHLKXXX DATA SEQUENCE XXXXXXXXXX XXXXDLRXXG ALRQLSDTII ALERNQXXXX XXLVLVRILK DATA SEQUENCE CRFTGDTGIA GYMEYNKETG WLEPSSY 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 271 M HA 0.000 nan 4.480 nan 0.000 0.227 271 M C 0.000 176.296 176.300 -0.006 0.000 1.140 271 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 271 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 272 R N 1.230 121.729 120.500 -0.002 0.000 2.154 272 R HA -0.263 4.078 4.340 0.001 0.000 0.236 272 R C 1.357 177.663 176.300 0.011 0.000 1.121 272 R CA 2.832 58.934 56.100 0.004 0.000 0.915 272 R CB -0.352 29.950 30.300 0.003 0.000 0.856 272 R HN 0.340 nan 8.270 nan 0.000 0.431 273 E N -0.049 120.157 120.200 0.010 0.000 2.118 273 E HA -0.172 4.179 4.350 0.001 0.000 0.195 273 E C 2.112 178.725 176.600 0.022 0.000 0.992 273 E CA 1.367 57.775 56.400 0.014 0.000 0.804 273 E CB -0.099 29.607 29.700 0.010 0.000 0.741 273 E HN 0.270 nan 8.360 nan 0.000 0.458 274 R N -0.168 120.341 120.500 0.016 0.000 2.091 274 R HA -0.130 4.211 4.340 0.001 0.000 0.238 274 R C 1.937 178.262 176.300 0.041 0.000 1.136 274 R CA 1.387 57.498 56.100 0.019 0.000 0.959 274 R CB -0.134 30.163 30.300 -0.004 0.000 0.856 274 R HN 0.198 nan 8.270 nan 0.000 0.437 275 I N 0.472 121.060 120.570 0.031 0.000 2.193 275 I HA -0.205 3.966 4.170 0.001 0.000 0.240 275 I C 3.018 179.202 176.117 0.113 0.000 1.084 275 I CA 1.682 63.016 61.300 0.057 0.000 1.365 275 I CB -1.774 36.240 38.000 0.023 0.000 1.064 275 I HN 0.242 nan 8.210 nan 0.000 0.410 276 R N 1.245 121.784 120.500 0.065 0.000 2.154 276 R HA -0.271 4.070 4.340 0.001 0.000 0.236 276 R C 2.202 178.535 176.300 0.054 0.000 1.121 276 R CA 2.359 58.489 56.100 0.051 0.000 0.915 276 R CB -1.761 28.557 30.300 0.030 0.000 0.856 276 R HN 0.409 nan 8.270 nan 0.000 0.431 277 E N -0.722 119.509 120.200 0.051 0.000 2.130 277 E HA -0.205 4.146 4.350 0.001 0.000 0.196 277 E C 1.932 178.561 176.600 0.048 0.000 0.998 277 E CA 1.947 58.370 56.400 0.039 0.000 0.806 277 E CB -0.454 29.267 29.700 0.034 0.000 0.738 277 E HN 0.876 nan 8.360 nan 0.000 0.459 278 H N -0.441 118.629 119.070 0.001 0.000 2.352 278 H HA -0.063 4.494 4.556 0.001 0.000 0.299 278 H C 1.904 177.236 175.328 0.007 0.000 1.097 278 H CA 1.981 58.030 56.048 0.003 0.000 1.311 278 H CB -0.212 29.551 29.762 0.002 0.000 1.377 278 H HN 0.188 nan 8.280 nan 0.000 0.504 279 L N -0.072 121.152 121.223 0.001 0.000 2.017 279 L HA -0.145 4.196 4.340 0.001 0.000 0.208 279 L C 2.428 179.252 176.870 -0.077 0.000 1.073 279 L CA 1.588 56.403 54.840 -0.043 0.000 0.745 279 L CB -0.496 41.587 42.059 0.041 0.000 0.894 279 L HN 0.436 nan 8.230 nan 0.000 0.432 280 S N -2.771 112.904 115.700 -0.042 0.000 2.607 280 S HA -0.026 4.445 4.470 0.001 0.000 0.224 280 S C 1.658 176.225 174.600 -0.055 0.000 0.969 280 S CA 0.581 58.758 58.200 -0.038 0.000 0.927 280 S CB 0.399 63.589 63.200 -0.017 0.000 0.772 280 S HN 0.234 nan 8.310 nan 0.000 0.533 281 S N 0.670 116.316 115.700 -0.090 0.000 2.578 281 S HA 0.220 4.691 4.470 0.001 0.000 0.228 281 S C 0.264 174.794 174.600 -0.117 0.000 1.022 281 S CA -0.505 57.642 58.200 -0.087 0.000 0.967 281 S CB 0.101 63.261 63.200 -0.068 0.000 0.914 281 S HN 0.700 nan 8.310 nan 0.000 0.515 282 E N 2.493 122.591 120.200 -0.169 0.000 2.259 282 E HA 0.077 4.428 4.350 0.001 0.000 0.281 282 E C -0.385 176.176 176.600 -0.065 0.000 1.037 282 E CA -0.294 56.016 56.400 -0.150 0.000 0.854 282 E CB 0.510 30.065 29.700 -0.243 0.000 1.051 282 E HN 0.440 nan 8.360 nan 0.000 0.409 283 E N 3.419 123.589 120.200 -0.051 0.000 1.993 283 E HA 0.091 4.442 4.350 0.001 0.000 0.271 283 E C 0.233 176.794 176.600 -0.065 0.000 1.008 283 E CA -0.333 56.029 56.400 -0.064 0.000 0.814 283 E CB 1.199 30.840 29.700 -0.097 0.000 1.098 283 E HN 0.490 nan 8.360 nan 0.000 0.407 284 S N 3.284 118.979 115.700 -0.009 0.000 2.388 284 S HA -0.018 4.453 4.470 0.001 0.000 0.223 284 S C 0.827 175.281 174.600 -0.243 0.000 1.034 284 S CA 0.222 58.442 58.200 0.032 0.000 0.963 284 S CB -0.039 63.340 63.200 0.299 0.000 0.827 284 S HN 0.325 nan 8.310 nan 0.000 0.481 285 V N 2.738 122.575 119.914 -0.129 0.000 2.408 285 V HA 0.624 4.744 4.120 0.001 0.000 0.267 285 V C 1.205 177.190 176.094 -0.182 0.000 1.047 285 V CA -0.192 62.026 62.300 -0.136 0.000 0.937 285 V CB 0.330 32.118 31.823 -0.057 0.000 0.999 285 V HN 0.539 nan 8.190 nan 0.000 0.472 286 G N 4.337 112.998 108.800 -0.232 0.000 2.714 286 G HA2 0.462 4.423 3.960 0.001 0.000 0.197 286 G HA3 0.462 4.423 3.960 0.001 0.000 0.197 286 G C -0.087 174.649 174.900 -0.273 0.000 1.449 286 G CA -0.978 43.962 45.100 -0.266 0.000 1.065 286 G HN 0.552 nan 8.290 nan 0.000 0.575 287 L N 1.090 122.067 121.223 -0.410 0.000 2.369 287 L HA 0.218 4.559 4.340 0.001 0.000 0.279 287 L C -0.094 176.584 176.870 -0.319 0.000 1.108 287 L CA -0.195 54.360 54.840 -0.475 0.000 0.852 287 L CB 0.564 41.985 42.059 -1.062 0.000 1.169 287 L HN 0.204 nan 8.230 nan 0.000 0.452 288 L N 4.000 125.175 121.223 -0.079 0.000 2.453 288 L HA 0.168 4.509 4.340 0.001 0.000 0.272 288 L C 0.178 177.120 176.870 0.120 0.000 1.182 288 L CA 0.103 54.956 54.840 0.021 0.000 0.858 288 L CB 0.083 42.188 42.059 0.076 0.000 1.120 288 L HN 0.323 nan 8.230 nan 0.000 0.474 289 F N 0.405 120.510 119.950 0.259 0.000 2.399 289 F HA 0.333 4.861 4.527 0.001 0.000 0.313 289 F C 0.831 176.654 175.800 0.040 0.000 1.202 289 F CA 0.091 58.182 58.000 0.152 0.000 1.192 289 F CB 0.954 40.056 39.000 0.169 0.000 1.256 289 F HN 0.409 nan 8.300 nan 0.000 0.558 290 S N -0.959 114.820 115.700 0.132 0.000 2.569 290 S HA 0.585 5.056 4.470 0.001 0.000 0.280 290 S C 0.359 175.024 174.600 0.108 0.000 1.111 290 S CA -0.320 57.927 58.200 0.080 0.000 0.887 290 S CB 1.622 64.825 63.200 0.004 0.000 1.095 290 S HN 1.114 nan 8.310 nan 0.000 0.476 291 G N 0.006 108.886 108.800 0.133 0.000 2.241 291 G HA2 -0.242 3.719 3.960 0.001 0.000 0.244 291 G HA3 -0.242 3.719 3.960 0.001 0.000 0.244 291 G C 0.236 175.239 174.900 0.172 0.000 0.998 291 G CA 0.114 45.310 45.100 0.161 0.000 0.621 291 G HN 1.099 nan 8.290 nan 0.000 0.519 292 C N 3.643 123.054 119.300 0.185 0.000 2.294 292 C HA 0.704 5.165 4.460 0.001 0.000 0.319 292 C C 1.086 176.160 174.990 0.139 0.000 1.164 292 C CA 0.231 59.348 59.018 0.166 0.000 1.497 292 C CB -0.718 27.124 27.740 0.170 0.000 2.061 292 C HN 1.010 nan 8.230 nan 0.000 0.438 293 T N 2.404 117.031 114.554 0.122 0.000 2.765 293 T HA 0.470 4.820 4.350 0.001 0.000 0.284 293 T C 1.252 176.011 174.700 0.099 0.000 0.946 293 T CA 0.711 62.874 62.100 0.105 0.000 1.185 293 T CB 0.616 69.539 68.868 0.092 0.000 0.887 293 T HN 1.914 nan 8.240 nan 0.000 0.532 294 G N 2.755 111.611 108.800 0.094 0.000 2.428 294 G HA2 -0.245 3.716 3.960 0.001 0.000 0.199 294 G HA3 -0.245 3.716 3.960 0.001 0.000 0.199 294 G C 0.602 175.549 174.900 0.077 0.000 1.005 294 G CA 0.088 45.236 45.100 0.079 0.000 0.671 294 G HN 0.760 nan 8.290 nan 0.000 0.485 295 I N 2.263 122.885 120.570 0.086 0.000 2.208 295 I HA -0.021 4.150 4.170 0.001 0.000 0.245 295 I C 1.930 178.132 176.117 0.142 0.000 1.097 295 I CA 2.688 64.030 61.300 0.069 0.000 1.363 295 I CB -0.666 37.370 38.000 0.060 0.000 1.051 295 I HN 0.419 nan 8.210 nan 0.000 0.413 296 N N 0.087 118.907 118.700 0.199 0.000 2.331 296 N HA -0.153 4.588 4.740 0.001 0.000 0.180 296 N C 1.423 177.021 175.510 0.147 0.000 1.019 296 N CA 0.934 54.114 53.050 0.216 0.000 0.881 296 N CB -0.087 38.514 38.487 0.190 0.000 0.972 296 N HN 0.392 nan 8.380 nan 0.000 0.435 297 D N 0.832 121.301 120.400 0.114 0.000 2.097 297 D HA -0.123 4.518 4.640 0.001 0.000 0.195 297 D C 2.145 178.502 176.300 0.094 0.000 0.989 297 D CA 1.325 55.380 54.000 0.092 0.000 0.827 297 D CB -0.089 40.755 40.800 0.073 0.000 0.966 297 D HN 0.370 nan 8.370 nan 0.000 0.456 298 K N 0.314 120.765 120.400 0.087 0.000 2.487 298 K HA 0.061 4.381 4.320 0.001 0.000 0.192 298 K C 1.700 178.363 176.600 0.105 0.000 1.027 298 K CA 1.345 57.680 56.287 0.079 0.000 1.054 298 K CB -0.386 32.142 32.500 0.046 0.000 0.824 298 K HN 0.413 nan 8.250 nan 0.000 0.510 299 T N -4.474 110.163 114.554 0.138 0.000 2.992 299 T HA 0.224 4.575 4.350 0.001 0.000 0.255 299 T C 0.816 175.617 174.700 0.168 0.000 0.938 299 T CA 0.498 62.701 62.100 0.172 0.000 0.895 299 T CB -0.255 68.736 68.868 0.205 0.000 1.221 299 T HN 0.509 nan 8.240 nan 0.000 0.512 300 L N 1.407 122.723 121.223 0.156 0.000 3.865 300 L HA -0.116 4.225 4.340 0.001 0.000 0.408 300 L C 1.013 177.905 176.870 0.036 0.000 1.209 300 L CA 0.284 55.178 54.840 0.092 0.000 0.940 300 L CB -2.262 39.841 42.059 0.073 0.000 1.971 300 L HN 1.075 nan 8.230 nan 0.000 0.899 301 G N -0.923 107.973 108.800 0.159 0.000 2.741 301 G HA2 0.085 4.046 3.960 0.001 0.000 0.222 301 G HA3 0.085 4.046 3.960 0.001 0.000 0.222 301 G C -0.129 174.751 174.900 -0.033 0.000 1.364 301 G CA -0.123 44.998 45.100 0.035 0.000 0.866 301 G HN 1.384 nan 8.290 nan 0.000 0.555 302 A N 0.252 122.882 122.820 -0.317 0.000 2.249 302 A HA 0.784 5.105 4.320 0.001 0.000 0.314 302 A C 0.629 178.023 177.584 -0.317 0.000 1.290 302 A CA -0.070 51.805 52.037 -0.270 0.000 0.893 302 A CB 0.551 19.306 19.000 -0.408 0.000 1.165 302 A HN 0.782 nan 8.150 nan 0.000 0.530 303 R N 1.419 121.766 120.500 -0.256 0.000 2.500 303 R HA 0.511 4.852 4.340 0.001 0.000 0.277 303 R C 0.776 176.947 176.300 -0.214 0.000 1.026 303 R CA -0.043 55.900 56.100 -0.262 0.000 1.058 303 R CB 1.224 31.345 30.300 -0.298 0.000 1.078 303 R HN 0.781 nan 8.270 nan 0.000 0.509 304 G N -0.567 108.111 108.800 -0.204 0.000 2.442 304 G HA2 0.372 4.333 3.960 0.001 0.000 0.249 304 G HA3 0.372 4.333 3.960 0.001 0.000 0.249 304 G C 0.777 175.591 174.900 -0.144 0.000 1.263 304 G CA 0.294 45.284 45.100 -0.184 0.000 0.846 304 G HN 0.740 nan 8.290 nan 0.000 0.555 305 G N 1.049 109.760 108.800 -0.149 0.000 2.175 305 G HA2 -0.221 3.740 3.960 0.001 0.000 0.244 305 G HA3 -0.221 3.740 3.960 0.001 0.000 0.244 305 G C 0.240 175.092 174.900 -0.079 0.000 0.982 305 G CA 0.467 45.495 45.100 -0.120 0.000 0.641 305 G HN 0.753 nan 8.290 nan 0.000 0.527 306 E N -0.503 119.652 120.200 -0.075 0.000 2.222 306 E HA 0.577 4.928 4.350 0.001 0.000 0.272 306 E C -0.464 176.129 176.600 -0.012 0.000 0.982 306 E CA -0.792 55.591 56.400 -0.028 0.000 0.842 306 E CB 2.423 32.111 29.700 -0.021 0.000 1.144 306 E HN 0.064 nan 8.360 nan 0.000 0.397 307 V N 4.275 124.204 119.914 0.026 0.000 2.334 307 V HA 0.212 4.333 4.120 0.001 0.000 0.281 307 V C -0.301 175.840 176.094 0.078 0.000 1.016 307 V CA -0.642 61.688 62.300 0.050 0.000 0.832 307 V CB 0.769 32.624 31.823 0.054 0.000 0.999 307 V HN 0.503 nan 8.190 nan 0.000 0.439 308 I N 5.829 126.465 120.570 0.110 0.000 2.331 308 I HA 0.425 4.595 4.170 0.001 0.000 0.292 308 I C -0.031 176.166 176.117 0.133 0.000 0.998 308 I CA -0.345 61.047 61.300 0.153 0.000 1.267 308 I CB 1.356 39.514 38.000 0.264 0.000 1.386 308 I HN 0.674 nan 8.210 nan 0.000 0.476 309 M N 7.854 127.514 119.600 0.099 0.000 2.114 309 M HA 0.481 4.962 4.480 0.001 0.000 0.332 309 M C -1.584 174.749 176.300 0.055 0.000 1.014 309 M CA -0.286 55.057 55.300 0.072 0.000 0.956 309 M CB 1.274 33.903 32.600 0.048 0.000 1.551 309 M HN 0.277 nan 8.290 nan 0.000 0.427 310 V N 4.595 124.548 119.914 0.065 0.000 2.347 310 V HA 0.612 4.733 4.120 0.001 0.000 0.280 310 V C -0.048 176.049 176.094 0.004 0.000 1.021 310 V CA -0.347 61.972 62.300 0.032 0.000 0.847 310 V CB 1.204 33.096 31.823 0.116 0.000 0.990 310 V HN 0.943 nan 8.190 nan 0.000 0.444 311 T N 3.125 117.662 114.554 -0.029 0.000 2.883 311 T HA 0.868 5.219 4.350 0.001 0.000 0.296 311 T C -0.561 174.118 174.700 -0.034 0.000 1.117 311 T CA 0.420 62.512 62.100 -0.012 0.000 1.006 311 T CB 1.900 70.766 68.868 -0.004 0.000 1.191 311 T HN 1.233 nan 8.240 nan 0.000 0.508 312 S N 0.450 116.149 115.700 -0.003 0.000 2.625 312 S HA 0.502 4.973 4.470 0.001 0.000 0.268 312 S C -0.124 174.459 174.600 -0.028 0.000 1.075 312 S CA -0.395 57.786 58.200 -0.033 0.000 0.936 312 S CB -0.147 63.013 63.200 -0.068 0.000 1.190 312 S HN 1.260 nan 8.310 nan 0.000 0.474 313 G N 0.718 109.476 108.800 -0.071 0.000 2.527 313 G HA2 0.474 4.434 3.960 0.001 0.000 0.248 313 G HA3 0.474 4.434 3.960 0.001 0.000 0.248 313 G C 0.146 174.932 174.900 -0.190 0.000 1.231 313 G CA 0.254 45.284 45.100 -0.116 0.000 0.838 313 G HN 1.384 nan 8.290 nan 0.000 0.570 314 S N -0.161 115.347 115.700 -0.321 0.000 2.552 314 S HA 0.373 4.844 4.470 0.001 0.000 0.289 314 S C 1.685 176.149 174.600 -0.227 0.000 1.304 314 S CA 1.151 59.084 58.200 -0.445 0.000 1.063 314 S CB -0.012 62.922 63.200 -0.444 0.000 0.848 314 S HN 2.248 nan 8.310 nan 0.000 0.499 315 G N 4.210 112.906 108.800 -0.174 0.000 2.155 315 G HA2 -0.257 3.704 3.960 0.001 0.000 0.257 315 G HA3 -0.257 3.704 3.960 0.001 0.000 0.257 315 G C 0.452 175.279 174.900 -0.122 0.000 0.983 315 G CA 0.661 45.690 45.100 -0.119 0.000 0.676 315 G HN 0.678 nan 8.290 nan 0.000 0.528 316 M N 0.114 119.647 119.600 -0.111 0.000 2.618 316 M HA 0.406 4.887 4.480 0.001 0.000 0.240 316 M C 1.912 178.150 176.300 -0.104 0.000 1.123 316 M CA 1.358 56.594 55.300 -0.107 0.000 1.060 316 M CB 0.138 32.681 32.600 -0.095 0.000 1.535 316 M HN 1.373 nan 8.290 nan 0.000 0.507 317 G N -0.697 108.050 108.800 -0.088 0.000 2.138 317 G HA2 -0.252 3.709 3.960 0.001 0.000 0.193 317 G HA3 -0.252 3.709 3.960 0.001 0.000 0.193 317 G C 0.979 175.894 174.900 0.025 0.000 0.998 317 G CA 0.465 45.529 45.100 -0.059 0.000 0.668 317 G HN 0.389 nan 8.290 nan 0.000 0.516 318 K N 0.623 121.042 120.400 0.032 0.000 1.991 318 K HA -0.020 4.301 4.320 0.001 0.000 0.212 318 K C 2.789 179.467 176.600 0.129 0.000 1.049 318 K CA 2.139 58.472 56.287 0.076 0.000 0.932 318 K CB -0.320 32.223 32.500 0.073 0.000 0.717 318 K HN 0.304 nan 8.250 nan 0.000 0.441 319 S N -0.118 115.636 115.700 0.089 0.000 2.365 319 S HA -0.180 4.291 4.470 0.001 0.000 0.225 319 S C 1.967 176.590 174.600 0.038 0.000 1.039 319 S CA 1.899 60.140 58.200 0.069 0.000 1.033 319 S CB -0.544 62.694 63.200 0.063 0.000 0.887 319 S HN 0.412 nan 8.310 nan 0.000 0.447 320 T N 1.781 116.358 114.554 0.039 0.000 2.607 320 T HA -0.154 4.196 4.350 0.001 0.000 0.267 320 T C 1.408 176.088 174.700 -0.035 0.000 1.049 320 T CA 1.697 63.796 62.100 -0.002 0.000 1.162 320 T CB -0.593 68.327 68.868 0.087 0.000 0.863 320 T HN 0.450 nan 8.240 nan 0.000 0.424 321 F N 1.480 121.385 119.950 -0.074 0.000 2.065 321 F HA -0.192 4.336 4.527 0.001 0.000 0.298 321 F C 2.299 178.034 175.800 -0.108 0.000 1.112 321 F CA 1.208 59.160 58.000 -0.079 0.000 1.212 321 F CB -0.550 38.423 39.000 -0.044 0.000 0.975 321 F HN -0.084 nan 8.300 nan 0.000 0.476 322 V N 0.703 120.596 119.914 -0.036 0.000 2.295 322 V HA -0.312 3.808 4.120 0.001 0.000 0.246 322 V C 2.466 178.413 176.094 -0.245 0.000 1.049 322 V CA 2.368 64.593 62.300 -0.126 0.000 1.024 322 V CB -0.673 31.202 31.823 0.086 0.000 0.648 322 V HN 0.276 nan 8.190 nan 0.000 0.447 323 R N -0.409 119.978 120.500 -0.188 0.000 2.103 323 R HA -0.231 4.109 4.340 0.001 0.000 0.242 323 R C 2.417 178.488 176.300 -0.382 0.000 1.142 323 R CA 1.887 57.847 56.100 -0.233 0.000 0.960 323 R CB -0.387 29.786 30.300 -0.211 0.000 0.858 323 R HN 0.603 nan 8.270 nan 0.000 0.439 324 Q N -0.248 119.251 119.800 -0.503 0.000 2.084 324 Q HA -0.192 4.149 4.340 0.001 0.000 0.202 324 Q C 2.170 177.833 176.000 -0.563 0.000 0.978 324 Q CA 1.244 56.665 55.803 -0.637 0.000 0.844 324 Q CB 0.063 28.426 28.738 -0.626 0.000 0.898 324 Q HN 0.339 nan 8.270 nan 0.000 0.426 325 Q N -0.066 119.292 119.800 -0.738 0.000 2.084 325 Q HA -0.130 4.211 4.340 0.001 0.000 0.202 325 Q C 2.098 177.432 176.000 -1.111 0.000 0.978 325 Q CA 1.475 56.572 55.803 -1.176 0.000 0.844 325 Q CB -0.511 27.359 28.738 -1.446 0.000 0.898 325 Q HN 0.380 nan 8.270 nan 0.000 0.426 326 A N 1.153 123.671 122.820 -0.504 0.000 1.883 326 A HA -0.181 4.140 4.320 0.001 0.000 0.217 326 A C 2.181 179.826 177.584 0.103 0.000 1.186 326 A CA 1.384 53.413 52.037 -0.014 0.000 0.624 326 A CB -0.752 18.291 19.000 0.071 0.000 0.822 326 A HN 0.291 nan 8.150 nan 0.000 0.444 327 L N -0.358 120.817 121.223 -0.079 0.000 1.990 327 L HA -0.226 4.115 4.340 0.001 0.000 0.213 327 L C 2.636 179.530 176.870 0.040 0.000 1.072 327 L CA 2.214 57.040 54.840 -0.024 0.000 0.755 327 L CB -0.825 41.123 42.059 -0.186 0.000 0.889 327 L HN 0.402 nan 8.230 nan 0.000 0.432 328 Q N -1.576 118.177 119.800 -0.079 0.000 2.079 328 Q HA -0.212 4.129 4.340 0.001 0.000 0.200 328 Q C 2.187 178.214 176.000 0.046 0.000 0.974 328 Q CA 1.551 57.325 55.803 -0.049 0.000 0.840 328 Q CB -0.636 28.024 28.738 -0.131 0.000 0.898 328 Q HN 0.540 nan 8.270 nan 0.000 0.430 329 W N 0.530 121.813 121.300 -0.028 0.000 2.332 329 W HA -0.081 4.580 4.660 0.001 0.000 0.321 329 W C 2.374 178.827 176.519 -0.110 0.000 1.219 329 W CA 1.507 58.807 57.345 -0.075 0.000 1.277 329 W CB -1.412 27.999 29.460 -0.082 0.000 1.161 329 W HN 0.272 nan 8.180 nan 0.000 0.476 330 G N -1.726 107.141 108.800 0.113 0.000 2.464 330 G HA2 -0.132 3.829 3.960 0.001 0.000 0.217 330 G HA3 -0.132 3.829 3.960 0.001 0.000 0.217 330 G C 1.581 176.351 174.900 -0.217 0.000 1.138 330 G CA 1.470 46.420 45.100 -0.250 0.000 0.793 330 G HN 0.231 nan 8.290 nan 0.000 0.539 331 T N 0.325 114.858 114.554 -0.036 0.000 2.866 331 T HA 0.303 4.654 4.350 0.001 0.000 0.250 331 T C 2.646 177.336 174.700 -0.017 0.000 1.033 331 T CA 1.290 63.370 62.100 -0.034 0.000 1.145 331 T CB -0.049 68.787 68.868 -0.053 0.000 0.866 331 T HN 0.277 nan 8.240 nan 0.000 0.434 332 A N 0.115 122.941 122.820 0.010 0.000 1.973 332 A HA 0.331 4.652 4.320 0.001 0.000 0.210 332 A C 1.839 179.434 177.584 0.017 0.000 1.200 332 A CA 0.496 52.541 52.037 0.014 0.000 0.707 332 A CB -0.284 18.729 19.000 0.022 0.000 0.862 332 A HN 0.363 nan 8.150 nan 0.000 0.461 333 M N -0.339 119.288 119.600 0.044 0.000 2.618 333 M HA 0.215 4.696 4.480 0.001 0.000 0.240 333 M C 1.223 177.510 176.300 -0.021 0.000 1.123 333 M CA 0.774 56.092 55.300 0.030 0.000 1.060 333 M CB -0.071 32.582 32.600 0.088 0.000 1.535 333 M HN 0.633 nan 8.290 nan 0.000 0.507 334 G N 0.911 109.689 108.800 -0.037 0.000 2.305 334 G HA2 -0.245 3.716 3.960 0.001 0.000 0.287 334 G HA3 -0.245 3.716 3.960 0.001 0.000 0.287 334 G C 0.078 174.924 174.900 -0.091 0.000 1.036 334 G CA 0.140 45.199 45.100 -0.068 0.000 0.887 334 G HN 0.357 nan 8.290 nan 0.000 0.505 335 K N -0.365 119.975 120.400 -0.101 0.000 2.139 335 K HA 0.487 4.808 4.320 0.001 0.000 0.243 335 K C 0.319 176.821 176.600 -0.163 0.000 0.983 335 K CA -0.708 55.507 56.287 -0.119 0.000 0.890 335 K CB 1.388 33.817 32.500 -0.119 0.000 1.090 335 K HN 0.191 nan 8.250 nan 0.000 0.445 336 K N 1.354 121.679 120.400 -0.126 0.000 2.240 336 K HA 0.326 4.647 4.320 0.001 0.000 0.271 336 K C -0.774 175.799 176.600 -0.045 0.000 1.018 336 K CA -0.560 55.667 56.287 -0.100 0.000 0.874 336 K CB 1.375 33.868 32.500 -0.012 0.000 1.098 336 K HN 0.187 nan 8.250 nan 0.000 0.458 337 V N 2.405 122.290 119.914 -0.048 0.000 2.384 337 V HA 0.361 4.482 4.120 0.001 0.000 0.287 337 V C 0.419 176.642 176.094 0.215 0.000 1.020 337 V CA -0.922 61.446 62.300 0.112 0.000 0.850 337 V CB 1.590 33.550 31.823 0.229 0.000 0.987 337 V HN 0.904 nan 8.190 nan 0.000 0.436 338 G N 4.463 113.371 108.800 0.181 0.000 2.348 338 G HA2 0.660 4.621 3.960 0.001 0.000 0.312 338 G HA3 0.660 4.621 3.960 0.001 0.000 0.312 338 G C -1.165 173.828 174.900 0.156 0.000 1.126 338 G CA -0.416 44.784 45.100 0.167 0.000 0.865 338 G HN 0.533 nan 8.290 nan 0.000 0.474 339 L N 1.737 123.037 121.223 0.129 0.000 2.372 339 L HA 0.600 4.940 4.340 0.001 0.000 0.273 339 L C 0.305 177.257 176.870 0.136 0.000 0.989 339 L CA -0.475 54.439 54.840 0.122 0.000 0.841 339 L CB 2.126 44.252 42.059 0.110 0.000 1.225 339 L HN 0.638 nan 8.230 nan 0.000 0.414 340 A N 5.615 128.502 122.820 0.111 0.000 2.256 340 A HA 0.816 5.137 4.320 0.001 0.000 0.317 340 A C -0.339 177.291 177.584 0.076 0.000 1.318 340 A CA -0.567 51.539 52.037 0.115 0.000 0.894 340 A CB 0.431 19.314 19.000 -0.194 0.000 1.165 340 A HN 0.527 nan 8.150 nan 0.000 0.525 341 M N 4.576 124.310 119.600 0.222 0.000 2.088 341 M HA 0.274 4.755 4.480 0.001 0.000 0.346 341 M C 0.000 176.417 176.300 0.195 0.000 1.111 341 M CA -0.524 54.866 55.300 0.149 0.000 1.017 341 M CB 0.666 33.343 32.600 0.128 0.000 1.568 341 M HN 0.439 nan 8.290 nan 0.000 0.445 342 L N 2.366 123.609 121.223 0.034 0.000 2.202 342 L HA -0.001 4.340 4.340 0.001 0.000 0.205 342 L C 2.598 179.443 176.870 -0.041 0.000 1.083 342 L CA 1.988 56.837 54.840 0.015 0.000 0.790 342 L CB -1.524 40.455 42.059 -0.133 0.000 0.942 342 L HN 0.887 nan 8.230 nan 0.000 0.452 343 E N 1.057 121.178 120.200 -0.131 0.000 2.057 343 E HA -0.055 4.296 4.350 0.001 0.000 0.191 343 E C 0.953 177.563 176.600 0.016 0.000 0.959 343 E CA 0.498 56.848 56.400 -0.083 0.000 0.828 343 E CB -0.419 29.209 29.700 -0.120 0.000 0.800 343 E HN 0.649 nan 8.360 nan 0.000 0.460 344 E N 0.381 120.607 120.200 0.043 0.000 2.292 344 E HA 0.468 4.818 4.350 0.001 0.000 0.258 344 E C 0.091 176.729 176.600 0.063 0.000 1.115 344 E CA -0.201 56.235 56.400 0.059 0.000 0.929 344 E CB 1.225 30.968 29.700 0.072 0.000 1.161 344 E HN 0.345 nan 8.360 nan 0.000 0.453 345 S N -0.221 115.514 115.700 0.057 0.000 2.652 345 S HA 0.133 4.604 4.470 0.001 0.000 0.270 345 S C 1.018 175.657 174.600 0.064 0.000 1.243 345 S CA -0.822 57.410 58.200 0.055 0.000 0.999 345 S CB 1.507 64.732 63.200 0.042 0.000 0.973 345 S HN 0.411 nan 8.310 nan 0.000 0.544 346 V N 1.818 121.770 119.914 0.063 0.000 2.295 346 V HA -0.172 3.949 4.120 0.001 0.000 0.246 346 V C 2.531 178.658 176.094 0.054 0.000 1.049 346 V CA 2.486 64.820 62.300 0.058 0.000 1.024 346 V CB -1.281 30.576 31.823 0.056 0.000 0.648 346 V HN 0.952 nan 8.190 nan 0.000 0.447 347 E N 0.016 120.255 120.200 0.064 0.000 2.070 347 E HA -0.269 4.082 4.350 0.001 0.000 0.197 347 E C 2.105 178.763 176.600 0.097 0.000 1.004 347 E CA 1.845 58.298 56.400 0.089 0.000 0.805 347 E CB -0.302 29.442 29.700 0.075 0.000 0.744 347 E HN 0.676 nan 8.360 nan 0.000 0.451 348 E N 0.042 120.287 120.200 0.076 0.000 2.058 348 E HA -0.195 4.156 4.350 0.001 0.000 0.194 348 E C 2.175 178.822 176.600 0.078 0.000 0.997 348 E CA 1.728 58.173 56.400 0.075 0.000 0.801 348 E CB -0.221 29.517 29.700 0.064 0.000 0.746 348 E HN 0.237 nan 8.360 nan 0.000 0.450 349 T N 0.884 115.480 114.554 0.070 0.000 2.708 349 T HA -0.181 4.169 4.350 0.001 0.000 0.266 349 T C 2.006 176.753 174.700 0.077 0.000 1.037 349 T CA 1.316 63.451 62.100 0.058 0.000 1.146 349 T CB -0.313 68.585 68.868 0.049 0.000 0.865 349 T HN 0.276 nan 8.240 nan 0.000 0.435 350 A N 1.349 124.232 122.820 0.105 0.000 1.908 350 A HA -0.178 4.143 4.320 0.001 0.000 0.218 350 A C 2.223 179.966 177.584 0.265 0.000 1.181 350 A CA 2.023 54.190 52.037 0.217 0.000 0.627 350 A CB -0.708 18.394 19.000 0.170 0.000 0.818 350 A HN 0.624 nan 8.150 nan 0.000 0.445 351 E N -0.557 119.772 120.200 0.215 0.000 2.085 351 E HA -0.279 4.072 4.350 0.001 0.000 0.194 351 E C 1.679 178.368 176.600 0.148 0.000 0.994 351 E CA 1.420 57.947 56.400 0.212 0.000 0.801 351 E CB -0.163 29.631 29.700 0.157 0.000 0.743 351 E HN 0.553 nan 8.360 nan 0.000 0.453 352 D N 0.214 120.670 120.400 0.092 0.000 2.117 352 D HA -0.133 4.508 4.640 0.001 0.000 0.197 352 D C 2.175 178.462 176.300 -0.022 0.000 0.987 352 D CA 0.848 54.867 54.000 0.033 0.000 0.829 352 D CB -0.133 40.674 40.800 0.012 0.000 0.961 352 D HN 0.231 nan 8.370 nan 0.000 0.460 353 L N 0.120 121.324 121.223 -0.032 0.000 2.056 353 L HA -0.112 4.229 4.340 0.001 0.000 0.207 353 L C 2.715 179.514 176.870 -0.119 0.000 1.078 353 L CA 0.593 55.346 54.840 -0.144 0.000 0.749 353 L CB -0.281 41.650 42.059 -0.213 0.000 0.901 353 L HN 0.058 nan 8.230 nan 0.000 0.433 354 I N -0.186 120.374 120.570 -0.017 0.000 2.163 354 I HA -0.249 3.922 4.170 0.001 0.000 0.243 354 I C 2.631 178.731 176.117 -0.028 0.000 1.085 354 I CA 1.592 62.894 61.300 0.003 0.000 1.347 354 I CB -0.876 37.259 38.000 0.225 0.000 1.044 354 I HN 0.291 nan 8.210 nan 0.000 0.408 355 G N 0.854 109.682 108.800 0.047 0.000 2.459 355 G HA2 -0.256 3.705 3.960 0.001 0.000 0.217 355 G HA3 -0.256 3.705 3.960 0.001 0.000 0.217 355 G C 1.573 176.475 174.900 0.003 0.000 1.183 355 G CA 0.537 45.658 45.100 0.036 0.000 0.776 355 G HN 0.151 nan 8.290 nan 0.000 0.552 356 L N 0.324 121.541 121.223 -0.011 0.000 1.978 356 L HA -0.159 4.182 4.340 0.001 0.000 0.218 356 L C 2.481 179.529 176.870 0.296 0.000 1.075 356 L CA 2.440 57.281 54.840 0.002 0.000 0.767 356 L CB -1.266 40.627 42.059 -0.277 0.000 0.890 356 L HN 0.512 nan 8.230 nan 0.000 0.434 357 H N -1.325 117.724 119.070 -0.035 0.000 2.422 357 H HA -0.127 4.430 4.556 0.002 0.000 0.298 357 H C 0.890 176.098 175.328 -0.199 0.000 1.098 357 H CA 1.340 57.343 56.048 -0.075 0.000 1.315 357 H CB 0.309 29.930 29.762 -0.234 0.000 1.382 357 H HN 0.444 nan 8.280 nan 0.000 0.523 358 N N 0.137 118.658 118.700 -0.297 0.000 2.251 358 N HA 0.101 4.842 4.740 0.001 0.000 0.217 358 N C -0.388 174.971 175.510 -0.251 0.000 1.124 358 N CA -0.140 52.561 53.050 -0.582 0.000 0.843 358 N CB 0.443 38.085 38.487 -1.408 0.000 1.024 358 N HN 0.155 nan 8.380 nan 0.000 0.501 359 R N -0.301 120.187 120.500 -0.020 0.000 3.502 359 R HA -0.152 4.189 4.340 0.001 0.000 0.266 359 R C -0.942 175.388 176.300 0.051 0.000 1.077 359 R CA 0.647 56.789 56.100 0.070 0.000 0.718 359 R CB -2.072 28.181 30.300 -0.078 0.000 1.120 359 R HN 0.171 nan 8.270 nan 0.000 0.457 360 V N -3.649 116.296 119.914 0.051 0.000 3.007 360 V HA 0.539 4.659 4.120 0.001 0.000 0.311 360 V C 0.123 176.277 176.094 0.099 0.000 1.120 360 V CA -1.280 61.071 62.300 0.086 0.000 0.980 360 V CB 2.338 34.244 31.823 0.139 0.000 1.033 360 V HN 0.112 nan 8.190 nan 0.000 0.429 361 R N 2.624 123.185 120.500 0.101 0.000 2.565 361 R HA 0.480 4.821 4.340 0.001 0.000 0.286 361 R C 0.808 177.175 176.300 0.111 0.000 1.256 361 R CA -0.443 55.717 56.100 0.099 0.000 1.238 361 R CB 0.813 31.168 30.300 0.093 0.000 1.153 361 R HN 0.767 nan 8.270 nan 0.000 0.553 362 L N 1.097 122.400 121.223 0.132 0.000 2.013 362 L HA -0.260 4.081 4.340 0.001 0.000 0.212 362 L C 2.523 179.453 176.870 0.100 0.000 1.073 362 L CA 1.684 56.608 54.840 0.140 0.000 0.753 362 L CB -0.316 41.849 42.059 0.177 0.000 0.890 362 L HN 0.535 nan 8.230 nan 0.000 0.432 363 R N -0.341 120.213 120.500 0.089 0.000 2.193 363 R HA -0.154 4.187 4.340 0.001 0.000 0.229 363 R C 1.967 178.304 176.300 0.062 0.000 1.110 363 R CA 1.006 57.148 56.100 0.070 0.000 0.988 363 R CB 0.139 30.480 30.300 0.068 0.000 0.871 363 R HN 0.434 nan 8.270 nan 0.000 0.458 364 Q N -1.220 118.621 119.800 0.069 0.000 2.319 364 Q HA 0.120 4.461 4.340 0.001 0.000 0.202 364 Q C 0.004 176.037 176.000 0.055 0.000 0.896 364 Q CA 0.251 56.090 55.803 0.061 0.000 0.942 364 Q CB 1.282 30.062 28.738 0.069 0.000 1.083 364 Q HN -0.052 nan 8.270 nan 0.000 0.510 365 S N 1.282 117.018 115.700 0.059 0.000 2.718 365 S HA 0.199 4.670 4.470 0.001 0.000 0.294 365 S C 0.103 174.728 174.600 0.042 0.000 1.157 365 S CA -0.492 57.740 58.200 0.052 0.000 1.121 365 S CB 0.656 63.894 63.200 0.064 0.000 1.015 365 S HN -0.046 nan 8.310 nan 0.000 0.479 366 D N 2.142 122.560 120.400 0.029 0.000 2.178 366 D HA -0.074 4.567 4.640 0.001 0.000 0.201 366 D C 1.853 178.161 176.300 0.013 0.000 0.980 366 D CA 1.030 55.040 54.000 0.018 0.000 0.842 366 D CB 0.194 41.001 40.800 0.012 0.000 0.948 366 D HN 0.522 nan 8.370 nan 0.000 0.472 367 S N -0.237 115.474 115.700 0.018 0.000 2.338 367 S HA -0.114 4.357 4.470 0.001 0.000 0.218 367 S C 1.907 176.517 174.600 0.016 0.000 1.032 367 S CA 0.475 58.683 58.200 0.014 0.000 0.999 367 S CB -0.333 62.878 63.200 0.018 0.000 0.905 367 S HN 0.128 nan 8.310 nan 0.000 0.439 368 L N 2.102 123.345 121.223 0.034 0.000 2.013 368 L HA -0.099 4.242 4.340 0.001 0.000 0.212 368 L C 2.306 179.195 176.870 0.033 0.000 1.073 368 L CA 1.933 56.801 54.840 0.048 0.000 0.753 368 L CB -0.647 41.468 42.059 0.094 0.000 0.890 368 L HN 0.244 nan 8.230 nan 0.000 0.432 369 K N -0.994 119.426 120.400 0.033 0.000 2.044 369 K HA -0.254 4.067 4.320 0.001 0.000 0.210 369 K C 2.309 178.886 176.600 -0.038 0.000 1.049 369 K CA 2.062 58.352 56.287 0.006 0.000 0.927 369 K CB -0.360 32.139 32.500 -0.002 0.000 0.713 369 K HN 0.465 nan 8.250 nan 0.000 0.443 370 R N 1.787 122.269 120.500 -0.030 0.000 2.066 370 R HA -0.147 4.194 4.340 0.001 0.000 0.232 370 R C 1.946 178.220 176.300 -0.044 0.000 1.131 370 R CA 1.926 58.001 56.100 -0.041 0.000 0.955 370 R CB -1.249 29.036 30.300 -0.026 0.000 0.851 370 R HN 0.536 nan 8.270 nan 0.000 0.432 371 E N 0.168 120.348 120.200 -0.034 0.000 2.058 371 E HA -0.163 4.188 4.350 0.001 0.000 0.194 371 E C 2.068 178.624 176.600 -0.074 0.000 0.997 371 E CA 1.502 57.877 56.400 -0.042 0.000 0.801 371 E CB -0.215 29.469 29.700 -0.026 0.000 0.746 371 E HN 0.569 nan 8.360 nan 0.000 0.450 372 I N 0.701 121.216 120.570 -0.093 0.000 2.361 372 I HA -0.244 3.927 4.170 0.001 0.000 0.251 372 I C 2.092 178.150 176.117 -0.099 0.000 1.133 372 I CA 1.014 62.214 61.300 -0.167 0.000 1.413 372 I CB -0.018 37.871 38.000 -0.186 0.000 1.073 372 I HN 0.274 nan 8.210 nan 0.000 0.424 373 I N 1.253 121.779 120.570 -0.073 0.000 2.233 373 I HA -0.275 3.895 4.170 0.001 0.000 0.243 373 I C 2.587 178.683 176.117 -0.035 0.000 1.093 373 I CA 1.609 62.875 61.300 -0.057 0.000 1.380 373 I CB -0.445 37.475 38.000 -0.133 0.000 1.067 373 I HN 0.343 nan 8.210 nan 0.000 0.413 374 E N 0.902 121.074 120.200 -0.047 0.000 2.208 374 E HA -0.230 4.120 4.350 0.001 0.000 0.193 374 E C 1.666 178.241 176.600 -0.041 0.000 0.988 374 E CA 1.240 57.617 56.400 -0.037 0.000 0.828 374 E CB -0.627 29.052 29.700 -0.035 0.000 0.763 374 E HN 0.533 nan 8.360 nan 0.000 0.478 375 N N 0.412 119.075 118.700 -0.062 0.000 2.149 375 N HA -0.128 4.613 4.740 0.001 0.000 0.188 375 N C 1.158 176.619 175.510 -0.082 0.000 1.019 375 N CA 1.594 54.596 53.050 -0.080 0.000 0.857 375 N CB -0.039 38.371 38.487 -0.128 0.000 0.997 375 N HN 0.409 nan 8.380 nan 0.000 0.426 376 G N 0.040 108.796 108.800 -0.074 0.000 2.176 376 G HA2 -0.280 3.681 3.960 0.001 0.000 0.232 376 G HA3 -0.280 3.681 3.960 0.001 0.000 0.232 376 G C 0.871 175.699 174.900 -0.119 0.000 0.986 376 G CA 0.482 45.549 45.100 -0.055 0.000 0.643 376 G HN 0.315 nan 8.290 nan 0.000 0.522 377 K N -0.779 119.466 120.400 -0.258 0.000 2.217 377 K HA 0.201 4.522 4.320 0.001 0.000 0.202 377 K C 1.984 178.196 176.600 -0.647 0.000 1.051 377 K CA 1.173 57.102 56.287 -0.597 0.000 0.952 377 K CB -0.214 31.731 32.500 -0.926 0.000 0.736 377 K HN 0.381 nan 8.250 nan 0.000 0.453 378 F N 2.540 122.256 119.950 -0.391 0.000 2.026 378 F HA -0.279 4.249 4.527 0.001 0.000 0.296 378 F C 1.738 177.586 175.800 0.079 0.000 1.133 378 F CA 1.766 59.701 58.000 -0.109 0.000 1.188 378 F CB -0.425 38.553 39.000 -0.038 0.000 0.968 378 F HN 0.034 nan 8.300 nan 0.000 0.476 379 D N -0.138 120.179 120.400 -0.138 0.000 2.116 379 D HA -0.259 4.382 4.640 0.001 0.000 0.193 379 D C 2.321 178.597 176.300 -0.039 0.000 0.998 379 D CA 1.854 55.758 54.000 -0.160 0.000 0.836 379 D CB -0.786 40.004 40.800 -0.017 0.000 0.951 379 D HN 0.389 nan 8.370 nan 0.000 0.449 380 Q N -0.431 119.357 119.800 -0.020 0.000 2.135 380 Q HA -0.162 4.178 4.340 0.001 0.000 0.204 380 Q C 2.040 178.169 176.000 0.214 0.000 0.981 380 Q CA 1.363 57.208 55.803 0.070 0.000 0.856 380 Q CB -0.643 28.116 28.738 0.035 0.000 0.902 380 Q HN 0.505 nan 8.270 nan 0.000 0.425 381 W N -0.293 120.963 121.300 -0.073 0.000 2.379 381 W HA 0.081 4.742 4.660 0.001 0.000 0.307 381 W C 2.142 178.576 176.519 -0.141 0.000 1.200 381 W CA 0.167 57.450 57.345 -0.103 0.000 1.297 381 W CB -1.622 27.803 29.460 -0.060 0.000 1.140 381 W HN 0.513 nan 8.180 nan 0.000 0.507 382 F N 1.798 121.675 119.950 -0.121 0.000 2.091 382 F HA -0.297 4.231 4.527 0.001 0.000 0.299 382 F C 2.037 177.829 175.800 -0.013 0.000 1.103 382 F CA 2.387 60.304 58.000 -0.138 0.000 1.228 382 F CB -0.305 38.467 39.000 -0.380 0.000 0.984 382 F HN -0.238 nan 8.300 nan 0.000 0.477 383 D N -0.079 120.469 120.400 0.247 0.000 2.123 383 D HA -0.163 4.477 4.640 0.001 0.000 0.200 383 D C 1.953 178.274 176.300 0.035 0.000 0.976 383 D CA 1.215 55.317 54.000 0.171 0.000 0.831 383 D CB -0.478 40.428 40.800 0.177 0.000 0.974 383 D HN 0.313 nan 8.370 nan 0.000 0.469 384 E N -0.130 120.088 120.200 0.029 0.000 2.463 384 E HA -0.094 4.257 4.350 0.001 0.000 0.201 384 E C 1.441 178.021 176.600 -0.032 0.000 1.045 384 E CA 0.249 56.652 56.400 0.006 0.000 0.872 384 E CB 0.086 29.793 29.700 0.011 0.000 0.797 384 E HN 0.172 nan 8.360 nan 0.000 0.538 385 L N -2.130 118.985 121.223 -0.180 0.000 2.638 385 L HA 0.256 4.597 4.340 0.001 0.000 0.195 385 L C 0.734 177.352 176.870 -0.419 0.000 1.065 385 L CA 0.799 55.425 54.840 -0.355 0.000 0.859 385 L CB -0.011 41.605 42.059 -0.738 0.000 1.269 385 L HN -0.007 nan 8.230 nan 0.000 0.484 386 F N -0.160 119.640 119.950 -0.250 0.000 2.695 386 F HA 0.423 4.951 4.527 0.001 0.000 0.303 386 F C 2.166 177.861 175.800 -0.174 0.000 1.091 386 F CA 0.180 58.001 58.000 -0.299 0.000 1.300 386 F CB -0.946 37.617 39.000 -0.728 0.000 1.071 386 F HN 0.091 nan 8.300 nan 0.000 0.578 387 G N 0.712 109.533 108.800 0.034 0.000 2.440 387 G HA2 -0.258 3.703 3.960 0.001 0.000 0.218 387 G HA3 -0.258 3.703 3.960 0.001 0.000 0.218 387 G C 0.758 175.704 174.900 0.076 0.000 1.154 387 G CA 0.638 45.796 45.100 0.097 0.000 0.767 387 G HN 0.363 nan 8.290 nan 0.000 0.552 388 N N 0.054 118.779 118.700 0.041 0.000 2.327 388 N HA 0.336 5.077 4.740 0.001 0.000 0.257 388 N C -0.487 175.027 175.510 0.007 0.000 1.281 388 N CA -0.076 52.985 53.050 0.018 0.000 0.942 388 N CB 0.309 38.786 38.487 -0.015 0.000 1.199 388 N HN -0.091 nan 8.380 nan 0.000 0.532 389 D N -2.229 118.165 120.400 -0.009 0.000 2.587 389 D HA 0.067 4.708 4.640 0.001 0.000 0.233 389 D C 1.168 177.418 176.300 -0.083 0.000 1.213 389 D CA 0.122 54.118 54.000 -0.007 0.000 0.827 389 D CB -0.009 40.842 40.800 0.085 0.000 1.006 389 D HN 0.696 nan 8.370 nan 0.000 0.490 390 T N -1.019 113.418 114.554 -0.195 0.000 2.894 390 T HA 0.106 4.457 4.350 0.001 0.000 0.258 390 T C 0.398 174.764 174.700 -0.557 0.000 1.043 390 T CA 0.472 62.352 62.100 -0.367 0.000 1.141 390 T CB -0.209 68.363 68.868 -0.492 0.000 0.873 390 T HN 0.248 nan 8.240 nan 0.000 0.449 391 F N 1.972 121.783 119.950 -0.231 0.000 2.421 391 F HA 0.477 5.005 4.527 0.001 0.000 0.337 391 F C 0.351 175.830 175.800 -0.534 0.000 1.105 391 F CA -1.026 56.858 58.000 -0.193 0.000 1.049 391 F CB 1.192 40.224 39.000 0.052 0.000 1.139 391 F HN 0.189 nan 8.300 nan 0.000 0.479 392 H N 5.432 124.574 119.070 0.119 0.000 2.866 392 H HA 0.327 4.883 4.556 0.001 0.000 0.287 392 H C -0.814 174.378 175.328 -0.226 0.000 1.106 392 H CA -0.462 55.513 56.048 -0.123 0.000 1.396 392 H CB 1.117 30.764 29.762 -0.193 0.000 1.469 392 H HN 0.420 nan 8.280 nan 0.000 0.500 393 L N 3.673 124.799 121.223 -0.162 0.000 2.276 393 L HA 0.282 4.623 4.340 0.001 0.000 0.286 393 L C -0.759 176.080 176.870 -0.051 0.000 1.061 393 L CA -0.541 54.250 54.840 -0.082 0.000 0.807 393 L CB 0.390 42.415 42.059 -0.057 0.000 1.177 393 L HN 0.366 nan 8.230 nan 0.000 0.429 394 Y N 1.770 122.190 120.300 0.199 0.000 2.373 394 Y HA 0.363 4.914 4.550 0.001 0.000 0.336 394 Y C -0.046 176.043 175.900 0.316 0.000 0.979 394 Y CA -1.908 56.330 58.100 0.231 0.000 1.080 394 Y CB 1.751 40.429 38.460 0.363 0.000 1.190 394 Y HN 0.644 nan 8.280 nan 0.000 0.446 395 D N -1.265 119.291 120.400 0.259 0.000 2.723 395 D HA 0.447 5.088 4.640 0.001 0.000 0.247 395 D C -0.520 175.602 176.300 -0.298 0.000 1.134 395 D CA -1.147 52.930 54.000 0.128 0.000 1.099 395 D CB 1.001 41.857 40.800 0.093 0.000 1.287 395 D HN 0.232 nan 8.370 nan 0.000 0.634 396 S N -1.387 114.210 115.700 -0.173 0.000 3.625 396 S HA -0.167 4.304 4.470 0.001 0.000 0.426 396 S C -0.587 173.693 174.600 -0.533 0.000 0.884 396 S CA 0.152 58.183 58.200 -0.281 0.000 1.322 396 S CB -1.646 61.385 63.200 -0.283 0.000 0.905 396 S HN 0.428 nan 8.310 nan 0.000 0.586 397 F N -0.759 119.175 119.950 -0.027 0.000 2.817 397 F HA 0.443 4.971 4.527 0.001 0.000 0.319 397 F C 1.642 177.420 175.800 -0.037 0.000 1.136 397 F CA -0.006 57.973 58.000 -0.034 0.000 1.177 397 F CB -0.231 38.753 39.000 -0.027 0.000 1.088 397 F HN 0.452 nan 8.300 nan 0.000 0.520 398 A N -0.076 122.793 122.820 0.080 0.000 2.042 398 A HA -0.232 4.089 4.320 0.001 0.000 0.222 398 A C 1.400 179.005 177.584 0.036 0.000 1.167 398 A CA 1.259 53.321 52.037 0.042 0.000 0.649 398 A CB -0.598 18.406 19.000 0.007 0.000 0.809 398 A HN 0.462 nan 8.150 nan 0.000 0.457 399 E N 0.008 120.230 120.200 0.037 0.000 2.392 399 E HA 0.336 4.687 4.350 0.001 0.000 0.264 399 E C 0.372 176.996 176.600 0.041 0.000 1.024 399 E CA 0.179 56.596 56.400 0.028 0.000 0.903 399 E CB 0.705 30.415 29.700 0.016 0.000 0.963 399 E HN 0.206 nan 8.360 nan 0.000 0.432 400 A N 4.879 127.714 122.820 0.025 0.000 2.412 400 A HA 0.030 4.351 4.320 0.001 0.000 0.253 400 A C 0.451 178.045 177.584 0.017 0.000 1.334 400 A CA -0.100 51.949 52.037 0.021 0.000 0.929 400 A CB -0.165 18.844 19.000 0.016 0.000 0.983 400 A HN 0.655 nan 8.150 nan 0.000 0.508 401 E N -0.056 120.158 120.200 0.023 0.000 2.115 401 E HA 0.245 4.596 4.350 0.001 0.000 0.282 401 E C 0.368 176.976 176.600 0.014 0.000 0.987 401 E CA -0.232 56.177 56.400 0.016 0.000 0.797 401 E CB 0.841 30.549 29.700 0.013 0.000 1.086 401 E HN 0.338 nan 8.360 nan 0.000 0.397 402 T N 3.882 118.436 114.554 -0.001 0.000 2.643 402 T HA -0.158 4.192 4.350 0.001 0.000 0.264 402 T C 0.909 175.594 174.700 -0.026 0.000 1.045 402 T CA 1.311 63.400 62.100 -0.018 0.000 1.155 402 T CB -0.079 68.779 68.868 -0.016 0.000 0.863 402 T HN 0.491 nan 8.240 nan 0.000 0.420 403 D N 0.549 120.939 120.400 -0.017 0.000 2.133 403 D HA -0.086 4.554 4.640 0.001 0.000 0.195 403 D C 2.368 178.659 176.300 -0.014 0.000 0.997 403 D CA 0.995 54.983 54.000 -0.020 0.000 0.840 403 D CB -0.288 40.505 40.800 -0.011 0.000 0.947 403 D HN 0.109 nan 8.370 nan 0.000 0.452 404 R N 0.225 120.729 120.500 0.006 0.000 2.105 404 R HA -0.114 4.227 4.340 0.001 0.000 0.239 404 R C 2.164 178.506 176.300 0.069 0.000 1.135 404 R CA 0.621 56.738 56.100 0.029 0.000 0.967 404 R CB -0.645 29.680 30.300 0.041 0.000 0.861 404 R HN 0.184 nan 8.270 nan 0.000 0.442 405 L N -0.421 120.831 121.223 0.048 0.000 2.023 405 L HA -0.076 4.265 4.340 0.001 0.000 0.205 405 L C 1.726 178.524 176.870 -0.120 0.000 1.073 405 L CA 1.705 56.537 54.840 -0.013 0.000 0.745 405 L CB -0.640 41.359 42.059 -0.100 0.000 0.900 405 L HN 0.175 nan 8.230 nan 0.000 0.435 406 L N 0.100 121.234 121.223 -0.149 0.000 2.079 406 L HA -0.183 4.158 4.340 0.001 0.000 0.210 406 L C 2.726 179.465 176.870 -0.219 0.000 1.081 406 L CA 1.968 56.652 54.840 -0.260 0.000 0.752 406 L CB -1.812 40.136 42.059 -0.186 0.000 0.896 406 L HN 0.492 nan 8.230 nan 0.000 0.433 407 A N -0.561 122.208 122.820 -0.085 0.000 1.933 407 A HA -0.197 4.124 4.320 0.001 0.000 0.218 407 A C 2.301 179.900 177.584 0.026 0.000 1.175 407 A CA 1.320 53.343 52.037 -0.024 0.000 0.628 407 A CB -0.252 18.746 19.000 -0.005 0.000 0.814 407 A HN 0.312 nan 8.150 nan 0.000 0.444 408 K N -0.255 120.176 120.400 0.053 0.000 2.057 408 K HA 0.012 4.333 4.320 0.001 0.000 0.206 408 K C 1.967 178.668 176.600 0.169 0.000 1.050 408 K CA 0.995 57.377 56.287 0.160 0.000 0.935 408 K CB -0.510 32.202 32.500 0.353 0.000 0.715 408 K HN 0.505 nan 8.250 nan 0.000 0.439 409 L N 0.755 121.951 121.223 -0.044 0.000 2.012 409 L HA -0.188 4.153 4.340 0.001 0.000 0.210 409 L C 2.679 179.524 176.870 -0.042 0.000 1.073 409 L CA 1.359 56.110 54.840 -0.148 0.000 0.748 409 L CB -0.806 40.874 42.059 -0.632 0.000 0.891 409 L HN 0.155 nan 8.230 nan 0.000 0.431 410 A N -0.743 121.977 122.820 -0.168 0.000 1.940 410 A HA -0.302 4.018 4.320 0.001 0.000 0.219 410 A C 2.180 179.882 177.584 0.196 0.000 1.176 410 A CA 1.786 53.907 52.037 0.140 0.000 0.631 410 A CB -0.906 18.140 19.000 0.077 0.000 0.814 410 A HN 0.519 nan 8.150 nan 0.000 0.446 411 Y N -0.284 120.060 120.300 0.072 0.000 2.263 411 Y HA -0.105 4.445 4.550 0.001 0.000 0.292 411 Y C 2.299 178.256 175.900 0.095 0.000 1.130 411 Y CA 1.921 60.068 58.100 0.079 0.000 1.179 411 Y CB -0.254 38.250 38.460 0.074 0.000 0.998 411 Y HN 0.265 nan 8.280 nan 0.000 0.532 412 M N -0.696 119.051 119.600 0.246 0.000 2.213 412 M HA -0.217 4.264 4.480 0.001 0.000 0.263 412 M C 2.272 178.561 176.300 -0.017 0.000 1.062 412 M CA 1.302 56.680 55.300 0.129 0.000 1.105 412 M CB -0.201 32.530 32.600 0.219 0.000 1.385 412 M HN 0.122 nan 8.290 nan 0.000 0.417 413 R N -0.094 120.447 120.500 0.069 0.000 2.056 413 R HA -0.006 4.335 4.340 0.001 0.000 0.227 413 R C 2.226 178.482 176.300 -0.074 0.000 1.149 413 R CA 1.699 57.819 56.100 0.034 0.000 0.937 413 R CB -0.675 29.719 30.300 0.156 0.000 0.835 413 R HN 0.251 nan 8.270 nan 0.000 0.430 414 S N -0.388 115.265 115.700 -0.079 0.000 2.335 414 S HA -0.053 4.418 4.470 0.001 0.000 0.217 414 S C 1.934 176.380 174.600 -0.257 0.000 1.032 414 S CA 1.289 59.412 58.200 -0.128 0.000 0.985 414 S CB -0.632 62.529 63.200 -0.066 0.000 0.896 414 S HN 0.603 nan 8.310 nan 0.000 0.445 415 G N 1.475 109.959 108.800 -0.527 0.000 2.414 415 G HA2 -0.086 3.875 3.960 0.001 0.000 0.215 415 G HA3 -0.086 3.875 3.960 0.001 0.000 0.215 415 G C 1.166 175.762 174.900 -0.508 0.000 1.188 415 G CA 0.601 45.242 45.100 -0.764 0.000 0.783 415 G HN 0.443 nan 8.290 nan 0.000 0.537 416 L N 0.621 121.540 121.223 -0.506 0.000 2.592 416 L HA 0.307 4.648 4.340 0.001 0.000 0.227 416 L C 1.866 178.556 176.870 -0.300 0.000 1.127 416 L CA 0.274 54.862 54.840 -0.420 0.000 0.884 416 L CB -0.049 41.612 42.059 -0.663 0.000 1.065 416 L HN 0.333 nan 8.230 nan 0.000 0.457 417 G N 0.303 108.973 108.800 -0.216 0.000 2.305 417 G HA2 -0.293 3.668 3.960 0.001 0.000 0.287 417 G HA3 -0.293 3.668 3.960 0.001 0.000 0.287 417 G C 0.286 175.121 174.900 -0.108 0.000 1.036 417 G CA 0.033 45.051 45.100 -0.136 0.000 0.887 417 G HN 0.362 nan 8.290 nan 0.000 0.505 418 C N 0.421 119.660 119.300 -0.102 0.000 2.634 418 C HA 0.204 4.664 4.460 0.001 0.000 0.418 418 C C 1.753 176.705 174.990 -0.064 0.000 1.373 418 C CA 0.061 59.052 59.018 -0.046 0.000 1.756 418 C CB 0.413 28.155 27.740 0.003 0.000 2.589 418 C HN 0.601 nan 8.230 nan 0.000 0.602 419 D N 0.918 121.270 120.400 -0.079 0.000 2.240 419 D HA 0.042 4.682 4.640 0.001 0.000 0.206 419 D C 0.206 176.415 176.300 -0.152 0.000 0.963 419 D CA 1.244 55.166 54.000 -0.131 0.000 0.863 419 D CB 0.405 41.108 40.800 -0.162 0.000 0.973 419 D HN 0.353 nan 8.370 nan 0.000 0.501 420 V N 1.638 121.494 119.914 -0.097 0.000 2.709 420 V HA 0.391 4.511 4.120 0.001 0.000 0.308 420 V C -0.287 175.833 176.094 0.045 0.000 1.062 420 V CA -0.671 61.585 62.300 -0.073 0.000 0.901 420 V CB 2.854 34.625 31.823 -0.086 0.000 1.003 420 V HN -0.092 nan 8.190 nan 0.000 0.425 421 I N 5.222 125.833 120.570 0.067 0.000 2.418 421 I HA 0.509 4.680 4.170 0.001 0.000 0.287 421 I C -0.892 175.305 176.117 0.134 0.000 1.008 421 I CA -0.433 60.941 61.300 0.125 0.000 1.104 421 I CB 2.059 40.166 38.000 0.177 0.000 1.264 421 I HN 0.453 nan 8.210 nan 0.000 0.438 422 I N 6.964 127.617 120.570 0.138 0.000 2.330 422 I HA 0.236 4.407 4.170 0.001 0.000 0.289 422 I C -0.656 175.510 176.117 0.082 0.000 1.001 422 I CA -0.646 60.733 61.300 0.131 0.000 1.193 422 I CB 1.641 39.731 38.000 0.150 0.000 1.345 422 I HN 0.324 nan 8.210 nan 0.000 0.461 423 L N 7.295 128.554 121.223 0.061 0.000 2.255 423 L HA 0.451 4.792 4.340 0.001 0.000 0.289 423 L C -0.787 176.094 176.870 0.019 0.000 1.046 423 L CA 0.301 55.143 54.840 0.003 0.000 0.816 423 L CB 0.537 42.588 42.059 -0.013 0.000 1.197 423 L HN 0.423 nan 8.230 nan 0.000 0.427 424 D N 4.835 125.239 120.400 0.007 0.000 2.469 424 D HA 0.348 4.988 4.640 0.001 0.000 0.251 424 D C -0.838 175.423 176.300 -0.064 0.000 1.173 424 D CA -0.044 53.980 54.000 0.040 0.000 0.882 424 D CB 0.676 41.518 40.800 0.070 0.000 1.129 424 D HN 0.743 nan 8.370 nan 0.000 0.549 425 H N 1.493 120.533 119.070 -0.048 0.000 3.038 425 H HA 0.666 5.223 4.556 0.001 0.000 0.289 425 H C -0.950 174.318 175.328 -0.100 0.000 1.510 425 H CA -0.990 54.991 56.048 -0.112 0.000 1.227 425 H CB 1.463 31.077 29.762 -0.247 0.000 1.880 425 H HN 0.199 nan 8.280 nan 0.000 0.594 426 I N 0.680 121.372 120.570 0.203 0.000 2.686 426 I HA 0.247 4.418 4.170 0.001 0.000 0.295 426 I C -0.666 175.533 176.117 0.137 0.000 1.114 426 I CA -0.526 60.858 61.300 0.139 0.000 1.038 426 I CB 2.396 40.424 38.000 0.046 0.000 1.238 426 I HN 0.562 nan 8.210 nan 0.000 0.420 427 S N 5.675 121.464 115.700 0.148 0.000 2.532 427 S HA 0.910 5.381 4.470 0.001 0.000 0.301 427 S C -0.733 173.916 174.600 0.082 0.000 1.083 427 S CA -0.318 57.959 58.200 0.127 0.000 1.025 427 S CB 1.028 64.331 63.200 0.172 0.000 1.056 427 S HN 0.461 nan 8.310 nan 0.000 0.494 440 K N -0.009 120.399 120.400 0.012 0.000 2.308 440 K HA 0.239 4.560 4.320 0.001 0.000 0.197 440 K C 2.184 178.791 176.600 0.011 0.000 1.049 440 K CA 1.149 57.443 56.287 0.012 0.000 0.991 440 K CB 0.236 32.742 32.500 0.010 0.000 0.836 440 K HN 0.515 nan 8.250 nan 0.000 0.500 441 M N 1.602 121.209 119.600 0.011 0.000 2.110 441 M HA -0.253 4.228 4.480 0.001 0.000 0.257 441 M C 2.483 178.789 176.300 0.011 0.000 1.071 441 M CA 2.925 58.231 55.300 0.010 0.000 1.096 441 M CB -0.387 32.220 32.600 0.012 0.000 1.300 441 M HN 0.323 nan 8.290 nan 0.000 0.411 442 I N -0.910 119.669 120.570 0.015 0.000 2.233 442 I HA -0.259 3.912 4.170 0.001 0.000 0.243 442 I C 1.919 178.046 176.117 0.017 0.000 1.093 442 I CA 2.609 63.919 61.300 0.017 0.000 1.380 442 I CB -1.714 36.299 38.000 0.022 0.000 1.067 442 I HN 0.431 nan 8.210 nan 0.000 0.413 443 D N 0.248 120.658 120.400 0.017 0.000 2.103 443 D HA -0.269 4.372 4.640 0.001 0.000 0.190 443 D C 2.103 178.414 176.300 0.017 0.000 0.997 443 D CA 2.049 56.059 54.000 0.017 0.000 0.833 443 D CB -0.464 40.345 40.800 0.015 0.000 0.961 443 D HN 0.697 nan 8.370 nan 0.000 0.447 444 N N -0.628 118.081 118.700 0.015 0.000 2.120 444 N HA -0.163 4.578 4.740 0.001 0.000 0.188 444 N C 2.043 177.561 175.510 0.014 0.000 1.024 444 N CA 0.626 53.684 53.050 0.014 0.000 0.852 444 N CB -0.099 38.394 38.487 0.010 0.000 1.003 444 N HN 0.133 nan 8.380 nan 0.000 0.424 445 L N 1.180 122.409 121.223 0.010 0.000 2.027 445 L HA -0.088 4.253 4.340 0.001 0.000 0.206 445 L C 2.349 179.229 176.870 0.017 0.000 1.074 445 L CA 1.417 56.260 54.840 0.005 0.000 0.745 445 L CB -0.579 41.480 42.059 -0.001 0.000 0.898 445 L HN 0.184 nan 8.230 nan 0.000 0.433 446 M N -0.376 119.238 119.600 0.023 0.000 2.149 446 M HA -0.174 4.307 4.480 0.001 0.000 0.261 446 M C 2.321 178.645 176.300 0.040 0.000 1.064 446 M CA 2.242 57.561 55.300 0.033 0.000 1.102 446 M CB -1.696 30.922 32.600 0.030 0.000 1.369 446 M HN 0.632 nan 8.290 nan 0.000 0.408 447 T N -2.514 112.060 114.554 0.033 0.000 2.904 447 T HA -0.105 4.246 4.350 0.001 0.000 0.267 447 T C 1.954 176.682 174.700 0.046 0.000 1.059 447 T CA 1.051 63.173 62.100 0.036 0.000 1.137 447 T CB -0.141 68.744 68.868 0.028 0.000 0.879 447 T HN 0.316 nan 8.240 nan 0.000 0.467 448 K N 0.556 120.981 120.400 0.042 0.000 2.062 448 K HA 0.220 4.541 4.320 0.001 0.000 0.205 448 K C 2.325 178.982 176.600 0.094 0.000 1.051 448 K CA 0.793 57.110 56.287 0.050 0.000 0.941 448 K CB -0.325 32.185 32.500 0.017 0.000 0.719 448 K HN 0.288 nan 8.250 nan 0.000 0.440 449 L N 0.938 122.214 121.223 0.088 0.000 1.989 449 L HA -0.251 4.090 4.340 0.001 0.000 0.211 449 L C 2.477 179.457 176.870 0.183 0.000 1.071 449 L CA 1.356 56.287 54.840 0.153 0.000 0.749 449 L CB -0.439 41.680 42.059 0.101 0.000 0.890 449 L HN 0.110 nan 8.230 nan 0.000 0.431 450 K N 0.566 121.029 120.400 0.106 0.000 2.097 450 K HA -0.125 4.196 4.320 0.001 0.000 0.206 450 K C 1.857 178.498 176.600 0.069 0.000 1.049 450 K CA 1.610 57.941 56.287 0.073 0.000 0.933 450 K CB -0.716 31.815 32.500 0.052 0.000 0.717 450 K HN 0.254 nan 8.250 nan 0.000 0.442 451 G N -0.244 108.610 108.800 0.090 0.000 2.408 451 G HA2 -0.233 3.727 3.960 0.001 0.000 0.217 451 G HA3 -0.233 3.727 3.960 0.001 0.000 0.217 451 G C 1.452 176.421 174.900 0.115 0.000 1.150 451 G CA 0.727 45.877 45.100 0.084 0.000 0.776 451 G HN 0.415 nan 8.290 nan 0.000 0.542 452 F N 2.512 122.463 119.950 0.002 0.000 2.113 452 F HA 0.166 4.694 4.527 0.001 0.000 0.297 452 F C 2.662 178.458 175.800 -0.006 0.000 1.103 452 F CA 1.202 59.201 58.000 -0.001 0.000 1.248 452 F CB -0.467 38.533 39.000 0.001 0.000 0.999 452 F HN 0.213 nan 8.300 nan 0.000 0.475 453 A N 0.555 123.233 122.820 -0.237 0.000 1.877 453 A HA -0.209 4.112 4.320 0.001 0.000 0.216 453 A C 2.361 179.811 177.584 -0.224 0.000 1.186 453 A CA 1.865 53.694 52.037 -0.347 0.000 0.620 453 A CB -0.921 17.996 19.000 -0.139 0.000 0.822 453 A HN 0.494 nan 8.150 nan 0.000 0.443 454 K N 0.212 120.548 120.400 -0.106 0.000 2.057 454 K HA -0.146 4.175 4.320 0.001 0.000 0.207 454 K C 2.281 178.836 176.600 -0.074 0.000 1.049 454 K CA 1.844 58.091 56.287 -0.068 0.000 0.931 454 K CB -0.183 32.305 32.500 -0.021 0.000 0.714 454 K HN 0.605 nan 8.250 nan 0.000 0.440 455 S N -0.510 115.149 115.700 -0.069 0.000 2.414 455 S HA -0.105 4.366 4.470 0.001 0.000 0.227 455 S C 2.045 176.593 174.600 -0.086 0.000 1.022 455 S CA 1.344 59.514 58.200 -0.050 0.000 0.958 455 S CB -0.413 62.784 63.200 -0.004 0.000 0.797 455 S HN 0.529 nan 8.310 nan 0.000 0.493 456 T N -2.650 111.803 114.554 -0.169 0.000 2.939 456 T HA 0.458 4.809 4.350 0.001 0.000 0.254 456 T C 1.804 176.388 174.700 -0.192 0.000 1.041 456 T CA 1.062 63.045 62.100 -0.195 0.000 1.142 456 T CB -0.653 68.020 68.868 -0.324 0.000 0.874 456 T HN 1.320 nan 8.240 nan 0.000 0.452 457 G N 0.666 109.331 108.800 -0.224 0.000 2.176 457 G HA2 -0.188 3.773 3.960 0.001 0.000 0.232 457 G HA3 -0.188 3.773 3.960 0.001 0.000 0.232 457 G C 0.194 174.964 174.900 -0.216 0.000 0.986 457 G CA 0.057 45.046 45.100 -0.184 0.000 0.643 457 G HN 0.879 nan 8.290 nan 0.000 0.522 458 V N 0.321 120.063 119.914 -0.287 0.000 3.376 458 V HA 0.553 4.674 4.120 0.001 0.000 0.303 458 V C 0.881 176.834 176.094 -0.235 0.000 1.100 458 V CA 0.060 62.201 62.300 -0.265 0.000 1.126 458 V CB 1.646 33.276 31.823 -0.321 0.000 1.085 458 V HN 0.525 nan 8.190 nan 0.000 0.480 459 V N 5.915 125.706 119.914 -0.205 0.000 2.350 459 V HA 0.353 4.474 4.120 0.001 0.000 0.276 459 V C -0.179 175.860 176.094 -0.092 0.000 1.028 459 V CA -0.376 61.814 62.300 -0.184 0.000 0.860 459 V CB 1.047 32.694 31.823 -0.293 0.000 0.990 459 V HN 0.657 nan 8.190 nan 0.000 0.453 460 L N 7.340 128.539 121.223 -0.039 0.000 2.276 460 L HA 0.588 4.929 4.340 0.001 0.000 0.286 460 L C -0.379 176.544 176.870 0.088 0.000 1.024 460 L CA 0.152 55.020 54.840 0.048 0.000 0.826 460 L CB 1.503 43.609 42.059 0.078 0.000 1.211 460 L HN 0.434 nan 8.230 nan 0.000 0.422 461 V N 6.026 126.017 119.914 0.129 0.000 2.370 461 V HA 0.509 4.630 4.120 0.001 0.000 0.279 461 V C -0.232 175.945 176.094 0.138 0.000 1.029 461 V CA -0.601 61.803 62.300 0.175 0.000 0.870 461 V CB 1.590 33.573 31.823 0.268 0.000 0.984 461 V HN 0.488 nan 8.190 nan 0.000 0.451 462 V N 6.370 126.355 119.914 0.118 0.000 2.495 462 V HA 0.520 4.640 4.120 0.001 0.000 0.298 462 V C -0.219 175.921 176.094 0.076 0.000 1.031 462 V CA -0.576 61.774 62.300 0.084 0.000 0.871 462 V CB 1.994 33.856 31.823 0.064 0.000 0.988 462 V HN 0.679 nan 8.190 nan 0.000 0.432 463 I N 4.246 124.850 120.570 0.057 0.000 2.321 463 I HA 0.422 4.593 4.170 0.001 0.000 0.291 463 I C -0.140 175.954 176.117 -0.039 0.000 0.998 463 I CA 0.026 61.339 61.300 0.022 0.000 1.227 463 I CB 1.158 39.174 38.000 0.026 0.000 1.368 463 I HN 0.691 nan 8.210 nan 0.000 0.466 464 C N 6.971 126.238 119.300 -0.056 0.000 2.455 464 C HA 0.510 4.970 4.460 0.001 0.000 0.320 464 C C -0.231 174.726 174.990 -0.056 0.000 1.226 464 C CA -0.557 58.423 59.018 -0.064 0.000 1.569 464 C CB 0.619 28.361 27.740 0.004 0.000 2.200 464 C HN 0.636 nan 8.230 nan 0.000 0.491 465 H N 4.822 123.857 119.070 -0.059 0.000 2.668 465 H HA 0.414 4.971 4.556 0.001 0.000 0.303 465 H C -0.316 174.981 175.328 -0.053 0.000 1.074 465 H CA 0.106 56.094 56.048 -0.099 0.000 1.406 465 H CB 0.835 30.499 29.762 -0.163 0.000 1.442 465 H HN 0.612 nan 8.280 nan 0.000 0.482 466 L N 4.232 125.507 121.223 0.087 0.000 2.277 466 L HA 0.328 4.669 4.340 0.001 0.000 0.284 466 L C 0.589 177.450 176.870 -0.015 0.000 1.028 466 L CA -0.268 54.586 54.840 0.024 0.000 0.835 466 L CB 0.751 42.813 42.059 0.006 0.000 1.215 466 L HN 0.398 nan 8.230 nan 0.000 0.425 486 L N 0.523 121.745 121.223 -0.002 0.000 2.275 486 L HA 0.616 4.956 4.340 0.001 0.000 0.215 486 L C 2.505 179.376 176.870 0.001 0.000 1.119 486 L CA 2.515 57.355 54.840 0.001 0.000 0.790 486 L CB -2.563 39.496 42.059 0.000 0.000 0.919 486 L HN 1.147 nan 8.230 nan 0.000 0.443 491 A N -0.563 122.268 122.820 0.019 0.000 1.927 491 A HA -0.057 4.263 4.320 0.001 0.000 0.220 491 A C 2.518 180.117 177.584 0.024 0.000 1.185 491 A CA 2.232 54.282 52.037 0.022 0.000 0.639 491 A CB -0.733 18.280 19.000 0.022 0.000 0.820 491 A HN 0.762 nan 8.150 nan 0.000 0.451 492 L N -0.921 120.316 121.223 0.023 0.000 2.013 492 L HA -0.278 4.063 4.340 0.001 0.000 0.212 492 L C 3.092 179.977 176.870 0.025 0.000 1.073 492 L CA 2.178 57.033 54.840 0.025 0.000 0.753 492 L CB -0.517 41.555 42.059 0.023 0.000 0.890 492 L HN 0.598 nan 8.230 nan 0.000 0.432 493 R N -0.357 120.156 120.500 0.021 0.000 2.080 493 R HA -0.056 4.284 4.340 0.001 0.000 0.222 493 R C 2.366 178.680 176.300 0.023 0.000 1.107 493 R CA 1.611 57.722 56.100 0.020 0.000 0.980 493 R CB -1.075 29.234 30.300 0.015 0.000 0.879 493 R HN 0.548 nan 8.270 nan 0.000 0.439 494 Q N 0.888 120.702 119.800 0.022 0.000 1.967 494 Q HA 0.084 4.425 4.340 0.001 0.000 0.202 494 Q C 2.478 178.495 176.000 0.028 0.000 0.985 494 Q CA 2.050 57.867 55.803 0.023 0.000 0.839 494 Q CB -0.890 27.860 28.738 0.021 0.000 0.906 494 Q HN 0.548 nan 8.270 nan 0.000 0.423 495 L N 1.043 122.285 121.223 0.030 0.000 2.156 495 L HA 0.056 4.397 4.340 0.001 0.000 0.208 495 L C 1.330 178.224 176.870 0.040 0.000 1.095 495 L CA 0.677 55.538 54.840 0.035 0.000 0.770 495 L CB -0.356 41.725 42.059 0.036 0.000 0.914 495 L HN 0.187 nan 8.230 nan 0.000 0.439 496 S N 0.202 115.927 115.700 0.041 0.000 2.537 496 S HA -0.053 4.417 4.470 0.001 0.000 0.286 496 S C 0.767 175.397 174.600 0.051 0.000 1.299 496 S CA -0.166 58.062 58.200 0.047 0.000 1.067 496 S CB 0.655 63.881 63.200 0.044 0.000 0.864 496 S HN 0.269 nan 8.310 nan 0.000 0.494 497 D N 1.468 121.903 120.400 0.059 0.000 2.162 497 D HA 0.049 4.690 4.640 0.001 0.000 0.205 497 D C 0.264 176.612 176.300 0.080 0.000 0.964 497 D CA 0.999 55.041 54.000 0.070 0.000 0.847 497 D CB 0.310 41.152 40.800 0.070 0.000 0.988 497 D HN 0.392 nan 8.370 nan 0.000 0.480 498 T N 0.100 114.704 114.554 0.082 0.000 2.881 498 T HA 0.563 4.914 4.350 0.001 0.000 0.290 498 T C -0.737 173.998 174.700 0.059 0.000 1.000 498 T CA -0.561 61.587 62.100 0.080 0.000 0.978 498 T CB 1.677 70.615 68.868 0.116 0.000 0.997 498 T HN -0.108 nan 8.240 nan 0.000 0.443 499 I N 4.011 124.598 120.570 0.028 0.000 2.418 499 I HA 0.504 4.675 4.170 0.001 0.000 0.287 499 I C -0.689 175.406 176.117 -0.037 0.000 1.008 499 I CA -0.767 60.536 61.300 0.005 0.000 1.104 499 I CB 1.625 39.627 38.000 0.004 0.000 1.264 499 I HN 0.438 nan 8.210 nan 0.000 0.438 500 I N 5.323 125.855 120.570 -0.063 0.000 2.441 500 I HA 0.688 4.859 4.170 0.001 0.000 0.295 500 I C 0.014 176.038 176.117 -0.155 0.000 0.994 500 I CA -0.438 60.775 61.300 -0.144 0.000 1.144 500 I CB 1.990 39.859 38.000 -0.218 0.000 1.314 500 I HN 0.621 nan 8.210 nan 0.000 0.445 501 A N 7.349 130.061 122.820 -0.179 0.000 2.356 501 A HA 0.828 5.149 4.320 0.001 0.000 0.310 501 A C -0.978 176.478 177.584 -0.213 0.000 1.075 501 A CA -0.530 51.410 52.037 -0.162 0.000 0.746 501 A CB 1.074 20.009 19.000 -0.108 0.000 1.221 501 A HN 0.650 nan 8.150 nan 0.000 0.443 502 L N 1.886 122.984 121.223 -0.208 0.000 2.309 502 L HA 0.567 4.908 4.340 0.001 0.000 0.282 502 L C -0.127 176.657 176.870 -0.143 0.000 1.036 502 L CA -0.392 54.319 54.840 -0.214 0.000 0.806 502 L CB 1.575 43.493 42.059 -0.234 0.000 1.220 502 L HN 0.753 nan 8.230 nan 0.000 0.429 503 E N 2.947 123.068 120.200 -0.131 0.000 2.266 503 E HA 0.641 4.992 4.350 0.001 0.000 0.268 503 E C -1.097 175.464 176.600 -0.064 0.000 0.879 503 E CA -1.005 55.341 56.400 -0.089 0.000 0.762 503 E CB 3.235 32.888 29.700 -0.078 0.000 1.199 503 E HN 0.382 nan 8.360 nan 0.000 0.422 504 R N 2.017 122.486 120.500 -0.052 0.000 2.515 504 R HA 0.213 4.554 4.340 0.001 0.000 0.291 504 R C -0.095 176.184 176.300 -0.035 0.000 1.046 504 R CA -0.096 55.980 56.100 -0.040 0.000 0.914 504 R CB 0.485 30.752 30.300 -0.055 0.000 1.191 504 R HN 0.866 nan 8.270 nan 0.000 0.435 505 N N 1.473 120.157 118.700 -0.026 0.000 2.696 505 N HA -0.356 4.384 4.740 0.001 0.000 0.241 505 N C -0.906 174.591 175.510 -0.022 0.000 1.107 505 N CA 2.167 55.200 53.050 -0.028 0.000 0.932 505 N CB -0.146 38.322 38.487 -0.032 0.000 1.163 505 N HN 0.760 nan 8.380 nan 0.000 0.595 514 V N 5.606 125.574 119.914 0.090 0.000 2.448 514 V HA 0.686 4.807 4.120 0.001 0.000 0.295 514 V C -1.070 175.025 176.094 0.002 0.000 1.025 514 V CA -0.656 61.663 62.300 0.032 0.000 0.859 514 V CB 1.810 33.636 31.823 0.004 0.000 0.988 514 V HN 0.758 nan 8.190 nan 0.000 0.431 515 L N 8.113 129.276 121.223 -0.100 0.000 2.281 515 L HA 0.596 4.937 4.340 0.001 0.000 0.285 515 L C -0.507 176.168 176.870 -0.324 0.000 1.074 515 L CA 0.367 54.984 54.840 -0.371 0.000 0.817 515 L CB 1.447 43.318 42.059 -0.314 0.000 1.168 515 L HN 0.490 nan 8.230 nan 0.000 0.434 516 V N 6.622 126.311 119.914 -0.375 0.000 2.334 516 V HA 0.458 4.579 4.120 0.001 0.000 0.267 516 V C 0.298 176.234 176.094 -0.263 0.000 1.040 516 V CA -0.469 61.650 62.300 -0.301 0.000 0.866 516 V CB 0.654 32.322 31.823 -0.257 0.000 1.019 516 V HN 0.800 nan 8.190 nan 0.000 0.468 517 R N 5.127 125.493 120.500 -0.223 0.000 2.338 517 R HA 0.508 4.849 4.340 0.001 0.000 0.317 517 R C -0.789 175.430 176.300 -0.136 0.000 0.968 517 R CA -0.785 55.218 56.100 -0.161 0.000 0.849 517 R CB 1.087 31.307 30.300 -0.132 0.000 1.128 517 R HN 0.516 nan 8.270 nan 0.000 0.448 518 I N 7.734 128.244 120.570 -0.100 0.000 2.256 518 I HA 0.018 4.188 4.170 0.001 0.000 0.294 518 I C 1.187 177.277 176.117 -0.045 0.000 1.127 518 I CA 0.149 61.405 61.300 -0.073 0.000 1.247 518 I CB 0.695 38.666 38.000 -0.047 0.000 1.460 518 I HN 0.806 nan 8.210 nan 0.000 0.511 519 L N 4.444 125.639 121.223 -0.046 0.000 2.275 519 L HA -0.090 4.251 4.340 0.001 0.000 0.215 519 L C 0.789 177.654 176.870 -0.008 0.000 1.119 519 L CA 1.024 55.848 54.840 -0.027 0.000 0.790 519 L CB -0.228 41.814 42.059 -0.028 0.000 0.919 519 L HN 0.543 nan 8.230 nan 0.000 0.443 520 K N -0.996 119.404 120.400 -0.000 0.000 2.600 520 K HA 0.278 4.599 4.320 0.001 0.000 0.262 520 K C -1.851 174.772 176.600 0.038 0.000 0.935 520 K CA -0.618 55.681 56.287 0.019 0.000 0.866 520 K CB 1.543 34.055 32.500 0.020 0.000 1.354 520 K HN -0.179 nan 8.250 nan 0.000 0.419 521 C N 4.320 123.654 119.300 0.056 0.000 3.171 521 C HA 0.680 5.141 4.460 0.001 0.000 0.336 521 C C 1.308 176.364 174.990 0.109 0.000 1.035 521 C CA 0.292 59.366 59.018 0.094 0.000 1.361 521 C CB -0.187 27.616 27.740 0.105 0.000 1.804 521 C HN 1.110 nan 8.230 nan 0.000 0.535 522 R N 2.225 122.791 120.500 0.111 0.000 2.122 522 R HA -0.199 4.142 4.340 0.001 0.000 0.236 522 R C 1.677 178.050 176.300 0.123 0.000 1.129 522 R CA 2.567 58.727 56.100 0.101 0.000 0.925 522 R CB -1.559 28.801 30.300 0.100 0.000 0.850 522 R HN 0.940 nan 8.270 nan 0.000 0.431 523 F N 0.851 120.818 119.950 0.027 0.000 2.091 523 F HA -0.218 4.310 4.527 0.001 0.000 0.299 523 F C 2.579 178.395 175.800 0.027 0.000 1.103 523 F CA 2.807 60.823 58.000 0.027 0.000 1.228 523 F CB -0.329 38.689 39.000 0.029 0.000 0.984 523 F HN 0.299 nan 8.300 nan 0.000 0.477 524 T N -1.530 113.174 114.554 0.250 0.000 3.039 524 T HA 0.235 4.586 4.350 0.001 0.000 0.250 524 T C 1.527 176.256 174.700 0.049 0.000 1.052 524 T CA 1.087 63.273 62.100 0.143 0.000 1.125 524 T CB -0.426 68.589 68.868 0.244 0.000 0.908 524 T HN 0.597 nan 8.240 nan 0.000 0.473 525 G N 1.549 110.384 108.800 0.058 0.000 2.284 525 G HA2 -0.242 3.719 3.960 0.001 0.000 0.261 525 G HA3 -0.242 3.719 3.960 0.001 0.000 0.261 525 G C 0.104 175.024 174.900 0.033 0.000 0.997 525 G CA 0.444 45.563 45.100 0.030 0.000 0.621 525 G HN 0.582 nan 8.290 nan 0.000 0.534 526 D N 1.517 121.945 120.400 0.046 0.000 2.349 526 D HA 0.483 5.124 4.640 0.001 0.000 0.266 526 D C 0.677 176.997 176.300 0.034 0.000 1.293 526 D CA 1.050 55.074 54.000 0.041 0.000 0.926 526 D CB 0.508 41.341 40.800 0.055 0.000 1.090 526 D HN 0.183 nan 8.370 nan 0.000 0.502 527 T N 1.287 115.853 114.554 0.020 0.000 2.919 527 T HA 0.762 5.113 4.350 0.001 0.000 0.282 527 T C 0.048 174.748 174.700 0.000 0.000 1.020 527 T CA 0.533 62.638 62.100 0.008 0.000 0.994 527 T CB 0.967 69.839 68.868 0.006 0.000 1.180 527 T HN 0.662 nan 8.240 nan 0.000 0.566 528 G N 0.435 109.227 108.800 -0.012 0.000 2.409 528 G HA2 -0.008 3.952 3.960 0.001 0.000 0.421 528 G HA3 -0.008 3.952 3.960 0.001 0.000 0.421 528 G C -0.647 174.228 174.900 -0.041 0.000 1.259 528 G CA -0.409 44.680 45.100 -0.019 0.000 1.011 528 G HN 1.135 nan 8.290 nan 0.000 0.497 529 I N -1.349 119.194 120.570 -0.046 0.000 2.337 529 I HA 0.640 4.811 4.170 0.001 0.000 0.291 529 I C 1.195 177.270 176.117 -0.071 0.000 1.046 529 I CA -0.057 61.188 61.300 -0.092 0.000 1.324 529 I CB 1.045 38.973 38.000 -0.120 0.000 1.409 529 I HN 1.022 nan 8.210 nan 0.000 0.494 530 A N 5.139 127.905 122.820 -0.089 0.000 1.968 530 A HA 0.505 4.826 4.320 0.001 0.000 0.217 530 A C 1.196 178.770 177.584 -0.016 0.000 1.169 530 A CA 1.092 53.104 52.037 -0.041 0.000 0.638 530 A CB -0.397 18.577 19.000 -0.044 0.000 0.812 530 A HN 1.169 nan 8.150 nan 0.000 0.446 531 G N -3.125 105.625 108.800 -0.083 0.000 2.333 531 G HA2 0.418 4.379 3.960 0.001 0.000 0.288 531 G HA3 0.418 4.379 3.960 0.001 0.000 0.288 531 G C -1.591 173.220 174.900 -0.149 0.000 1.286 531 G CA -0.676 44.439 45.100 0.025 0.000 0.865 531 G HN 0.161 nan 8.290 nan 0.000 0.506 532 Y N -0.554 119.802 120.300 0.094 0.000 2.536 532 Y HA 0.845 5.396 4.550 0.002 0.000 0.347 532 Y C 0.656 176.608 175.900 0.087 0.000 1.000 532 Y CA -0.765 57.392 58.100 0.096 0.000 1.051 532 Y CB 2.367 40.925 38.460 0.163 0.000 1.259 532 Y HN 0.516 nan 8.280 nan 0.000 0.468 533 M N 1.309 121.045 119.600 0.226 0.000 2.572 533 M HA 0.397 4.877 4.480 0.001 0.000 0.299 533 M C -1.343 175.061 176.300 0.174 0.000 1.205 533 M CA -0.743 54.667 55.300 0.184 0.000 0.876 533 M CB 2.825 35.526 32.600 0.168 0.000 1.728 533 M HN 0.631 nan 8.290 nan 0.000 0.458 534 E N 1.355 121.650 120.200 0.159 0.000 2.145 534 E HA 0.257 4.608 4.350 0.001 0.000 0.262 534 E C -1.863 174.839 176.600 0.170 0.000 0.883 534 E CA -0.494 55.991 56.400 0.143 0.000 0.748 534 E CB 1.265 31.023 29.700 0.097 0.000 1.140 534 E HN 0.556 nan 8.360 nan 0.000 0.417 535 Y N 4.294 124.635 120.300 0.068 0.000 2.496 535 Y HA 0.071 4.622 4.550 0.002 0.000 0.334 535 Y C -0.077 175.865 175.900 0.071 0.000 1.080 535 Y CA 0.251 58.395 58.100 0.072 0.000 1.355 535 Y CB 0.460 38.949 38.460 0.048 0.000 1.193 535 Y HN 0.539 nan 8.280 nan 0.000 0.523 536 N N 5.795 124.221 118.700 -0.456 0.000 2.439 536 N HA 0.056 4.797 4.740 0.001 0.000 0.243 536 N C 0.717 175.971 175.510 -0.427 0.000 1.088 536 N CA -0.423 52.450 53.050 -0.295 0.000 0.940 536 N CB 0.470 38.857 38.487 -0.167 0.000 1.180 536 N HN 0.740 nan 8.380 nan 0.000 0.505 537 K N 1.272 121.609 120.400 -0.105 0.000 2.442 537 K HA -0.145 4.175 4.320 0.001 0.000 0.198 537 K C 1.341 177.955 176.600 0.022 0.000 1.044 537 K CA 1.491 57.818 56.287 0.066 0.000 0.948 537 K CB 0.005 32.605 32.500 0.166 0.000 0.762 537 K HN 0.478 nan 8.250 nan 0.000 0.472 538 E N 1.700 121.887 120.200 -0.021 0.000 2.216 538 E HA -0.060 4.291 4.350 0.001 0.000 0.192 538 E C 1.903 178.508 176.600 0.007 0.000 0.973 538 E CA 1.058 57.463 56.400 0.007 0.000 0.851 538 E CB -0.464 29.241 29.700 0.009 0.000 0.804 538 E HN 0.621 nan 8.360 nan 0.000 0.477 539 T N -4.934 109.608 114.554 -0.020 0.000 3.015 539 T HA 0.405 4.756 4.350 0.001 0.000 0.250 539 T C 2.002 176.750 174.700 0.080 0.000 1.057 539 T CA 1.253 63.386 62.100 0.056 0.000 1.066 539 T CB 0.531 69.443 68.868 0.072 0.000 0.959 539 T HN 1.413 nan 8.240 nan 0.000 0.488 540 G N 0.506 109.221 108.800 -0.143 0.000 2.162 540 G HA2 -0.227 3.734 3.960 0.001 0.000 0.260 540 G HA3 -0.227 3.734 3.960 0.001 0.000 0.260 540 G C -0.199 174.518 174.900 -0.304 0.000 0.976 540 G CA -0.051 44.898 45.100 -0.251 0.000 0.655 540 G HN 0.575 nan 8.290 nan 0.000 0.533 541 W N -0.060 121.032 121.300 -0.347 0.000 2.376 541 W HA 0.704 5.365 4.660 0.002 0.000 0.322 541 W C 0.701 177.101 176.519 -0.197 0.000 1.160 541 W CA -0.809 56.420 57.345 -0.193 0.000 1.218 541 W CB 0.777 30.155 29.460 -0.138 0.000 1.205 541 W HN 0.039 nan 8.180 nan 0.000 0.559 542 L N 4.042 125.385 121.223 0.201 0.000 2.281 542 L HA 0.232 4.573 4.340 0.001 0.000 0.285 542 L C 0.203 177.218 176.870 0.241 0.000 1.074 542 L CA -0.184 54.799 54.840 0.239 0.000 0.817 542 L CB 0.310 42.542 42.059 0.288 0.000 1.168 542 L HN 0.411 nan 8.230 nan 0.000 0.434 543 E N 5.403 125.708 120.200 0.175 0.000 2.222 543 E HA 0.427 4.778 4.350 0.001 0.000 0.267 543 E C -2.429 174.252 176.600 0.135 0.000 0.963 543 E CA -2.145 54.338 56.400 0.138 0.000 0.837 543 E CB 1.091 30.836 29.700 0.076 0.000 1.183 543 E HN 0.307 nan 8.360 nan 0.000 0.403 544 P HA -0.005 nan 4.420 nan 0.000 0.275 544 P C -0.684 176.684 177.300 0.112 0.000 1.227 544 P CA -0.070 63.103 63.100 0.122 0.000 0.781 544 P CB 1.257 33.017 31.700 0.100 0.000 0.906 545 S N 0.903 116.688 115.700 0.142 0.000 2.704 545 S HA 0.433 4.904 4.470 0.001 0.000 0.305 545 S C 0.536 175.207 174.600 0.119 0.000 1.107 545 S CA -0.559 57.721 58.200 0.133 0.000 0.993 545 S CB 0.594 63.896 63.200 0.170 0.000 1.110 545 S HN 0.319 nan 8.310 nan 0.000 0.534 546 S N 1.833 117.588 115.700 0.092 0.000 2.588 546 S HA 0.210 4.681 4.470 0.001 0.000 0.245 546 S C -0.145 174.497 174.600 0.069 0.000 1.021 546 S CA -0.440 57.800 58.200 0.067 0.000 1.006 546 S CB -0.427 62.799 63.200 0.044 0.000 0.830 546 S HN 0.662 nan 8.310 nan 0.000 0.468 547 Y N 0.000 120.233 120.300 -0.112 0.000 2.660 547 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 547 Y CA 0.000 57.944 58.100 -0.259 0.000 1.940 547 Y CB 0.000 38.080 38.460 -0.634 0.000 1.050 547 Y HN 0.000 nan 8.280 nan 0.000 0.758