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 1cr1_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 XXXTDLRGSG 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 0.000 176.298 176.300 -0.004 0.000 1.140 271 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 271 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 272 R N 1.455 121.955 120.500 -0.000 0.000 2.154 272 R HA -0.218 4.123 4.340 0.001 0.000 0.236 272 R C 1.274 177.581 176.300 0.013 0.000 1.121 272 R CA 2.742 58.845 56.100 0.006 0.000 0.915 272 R CB -0.353 29.950 30.300 0.004 0.000 0.856 272 R HN 0.402 nan 8.270 nan 0.000 0.431 273 E N -0.389 119.818 120.200 0.012 0.000 2.118 273 E HA -0.224 4.127 4.350 0.001 0.000 0.195 273 E C 2.385 179.000 176.600 0.025 0.000 0.992 273 E CA 1.833 58.243 56.400 0.016 0.000 0.804 273 E CB -0.423 29.284 29.700 0.011 0.000 0.741 273 E HN 0.543 nan 8.360 nan 0.000 0.458 274 R N 1.381 121.892 120.500 0.020 0.000 2.081 274 R HA -0.115 4.226 4.340 0.001 0.000 0.235 274 R C 2.292 178.621 176.300 0.049 0.000 1.131 274 R CA 1.579 57.694 56.100 0.024 0.000 0.960 274 R CB -1.208 29.093 30.300 0.001 0.000 0.856 274 R HN 0.096 nan 8.270 nan 0.000 0.436 275 I N 0.428 121.021 120.570 0.039 0.000 2.233 275 I HA -0.090 4.081 4.170 0.001 0.000 0.243 275 I C 2.649 178.839 176.117 0.123 0.000 1.093 275 I CA 1.347 62.688 61.300 0.068 0.000 1.380 275 I CB -1.234 36.784 38.000 0.030 0.000 1.067 275 I HN 0.412 nan 8.210 nan 0.000 0.413 276 R N 1.267 121.809 120.500 0.069 0.000 2.132 276 R HA -0.285 4.056 4.340 0.001 0.000 0.233 276 R C 2.267 178.599 176.300 0.052 0.000 1.125 276 R CA 2.519 58.650 56.100 0.052 0.000 0.914 276 R CB -0.325 29.993 30.300 0.031 0.000 0.845 276 R HN 0.168 nan 8.270 nan 0.000 0.431 277 E N -0.565 119.666 120.200 0.050 0.000 2.118 277 E HA -0.240 4.111 4.350 0.001 0.000 0.195 277 E C 1.801 178.425 176.600 0.039 0.000 0.992 277 E CA 1.975 58.396 56.400 0.035 0.000 0.804 277 E CB -0.276 29.443 29.700 0.032 0.000 0.741 277 E HN 0.558 nan 8.360 nan 0.000 0.458 278 H N -0.402 118.668 119.070 0.001 0.000 2.321 278 H HA -0.059 4.497 4.556 0.001 0.000 0.300 278 H C 1.900 177.232 175.328 0.007 0.000 1.087 278 H CA 2.005 58.055 56.048 0.003 0.000 1.319 278 H CB -0.225 29.538 29.762 0.002 0.000 1.379 278 H HN 0.187 nan 8.280 nan 0.000 0.501 279 L N -0.043 121.168 121.223 -0.021 0.000 2.017 279 L HA -0.148 4.193 4.340 0.001 0.000 0.208 279 L C 2.440 179.259 176.870 -0.084 0.000 1.073 279 L CA 1.606 56.415 54.840 -0.052 0.000 0.745 279 L CB -0.520 41.562 42.059 0.039 0.000 0.894 279 L HN 0.441 nan 8.230 nan 0.000 0.432 280 S N -2.754 112.918 115.700 -0.048 0.000 2.607 280 S HA -0.027 4.444 4.470 0.001 0.000 0.224 280 S C 1.681 176.246 174.600 -0.058 0.000 0.969 280 S CA 0.600 58.775 58.200 -0.041 0.000 0.927 280 S CB 0.393 63.581 63.200 -0.019 0.000 0.772 280 S HN 0.229 nan 8.310 nan 0.000 0.533 281 S N 0.667 116.309 115.700 -0.096 0.000 2.526 281 S HA 0.213 4.684 4.470 0.001 0.000 0.220 281 S C 0.305 174.835 174.600 -0.116 0.000 1.017 281 S CA -0.495 57.651 58.200 -0.091 0.000 0.930 281 S CB 0.100 63.256 63.200 -0.073 0.000 0.856 281 S HN 0.709 nan 8.310 nan 0.000 0.497 282 E N 1.945 122.043 120.200 -0.170 0.000 2.290 282 E HA 0.357 4.708 4.350 0.001 0.000 0.277 282 E C -0.390 176.176 176.600 -0.058 0.000 1.035 282 E CA 0.076 56.389 56.400 -0.144 0.000 0.873 282 E CB 0.604 30.162 29.700 -0.237 0.000 1.029 282 E HN 0.342 nan 8.360 nan 0.000 0.419 283 E N 3.191 123.368 120.200 -0.039 0.000 1.986 283 E HA 0.113 4.464 4.350 0.001 0.000 0.264 283 E C 0.611 177.187 176.600 -0.039 0.000 1.023 283 E CA 0.082 56.453 56.400 -0.048 0.000 0.834 283 E CB 0.661 30.311 29.700 -0.084 0.000 1.111 283 E HN 0.648 nan 8.360 nan 0.000 0.417 284 S N 0.834 116.549 115.700 0.025 0.000 2.362 284 S HA -0.024 4.447 4.470 0.001 0.000 0.221 284 S C 1.055 175.548 174.600 -0.178 0.000 1.032 284 S CA 0.996 59.258 58.200 0.103 0.000 0.973 284 S CB -0.120 63.273 63.200 0.321 0.000 0.849 284 S HN 0.494 nan 8.310 nan 0.000 0.465 285 V N 2.726 122.583 119.914 -0.095 0.000 2.408 285 V HA 0.623 4.744 4.120 0.001 0.000 0.267 285 V C 1.199 177.195 176.094 -0.162 0.000 1.047 285 V CA -0.203 62.030 62.300 -0.112 0.000 0.937 285 V CB 0.296 32.096 31.823 -0.038 0.000 0.999 285 V HN 0.543 nan 8.190 nan 0.000 0.472 286 G N 4.228 112.900 108.800 -0.213 0.000 2.714 286 G HA2 0.461 4.422 3.960 0.001 0.000 0.197 286 G HA3 0.461 4.422 3.960 0.001 0.000 0.197 286 G C -0.069 174.685 174.900 -0.243 0.000 1.449 286 G CA -1.012 43.940 45.100 -0.247 0.000 1.065 286 G HN 0.555 nan 8.290 nan 0.000 0.575 287 L N 1.096 122.097 121.223 -0.370 0.000 2.433 287 L HA 0.171 4.512 4.340 0.001 0.000 0.275 287 L C -0.006 176.720 176.870 -0.239 0.000 1.128 287 L CA -0.117 54.471 54.840 -0.420 0.000 0.875 287 L CB 0.352 41.811 42.059 -1.001 0.000 1.171 287 L HN 0.208 nan 8.230 nan 0.000 0.463 288 L N 4.078 125.288 121.223 -0.021 0.000 2.456 288 L HA 0.163 4.504 4.340 0.001 0.000 0.272 288 L C 0.197 177.154 176.870 0.145 0.000 1.189 288 L CA 0.095 54.972 54.840 0.062 0.000 0.846 288 L CB 0.128 42.246 42.059 0.099 0.000 1.111 288 L HN 0.319 nan 8.230 nan 0.000 0.475 289 F N 0.271 120.368 119.950 0.245 0.000 2.368 289 F HA 0.360 4.888 4.527 0.001 0.000 0.308 289 F C 0.815 176.624 175.800 0.015 0.000 1.198 289 F CA 0.062 58.133 58.000 0.118 0.000 1.130 289 F CB 1.047 40.135 39.000 0.146 0.000 1.300 289 F HN 0.403 nan 8.300 nan 0.000 0.537 290 S N -1.059 114.710 115.700 0.115 0.000 2.569 290 S HA 0.582 5.053 4.470 0.001 0.000 0.280 290 S C 0.356 175.015 174.600 0.099 0.000 1.111 290 S CA -0.298 57.944 58.200 0.070 0.000 0.887 290 S CB 1.614 64.813 63.200 -0.002 0.000 1.095 290 S HN 1.106 nan 8.310 nan 0.000 0.476 291 G N -0.007 108.867 108.800 0.124 0.000 2.268 291 G HA2 -0.243 3.718 3.960 0.001 0.000 0.240 291 G HA3 -0.243 3.718 3.960 0.001 0.000 0.240 291 G C 0.258 175.258 174.900 0.166 0.000 1.010 291 G CA 0.153 45.345 45.100 0.154 0.000 0.618 291 G HN 1.090 nan 8.290 nan 0.000 0.516 292 C N 3.707 123.113 119.300 0.177 0.000 2.335 292 C HA 0.696 5.157 4.460 0.001 0.000 0.318 292 C C 1.088 176.158 174.990 0.132 0.000 1.150 292 C CA 0.216 59.331 59.018 0.160 0.000 1.466 292 C CB -0.795 27.045 27.740 0.166 0.000 2.024 292 C HN 1.004 nan 8.230 nan 0.000 0.429 293 T N 2.309 116.934 114.554 0.118 0.000 2.765 293 T HA 0.457 4.808 4.350 0.001 0.000 0.284 293 T C 1.275 176.032 174.700 0.094 0.000 0.946 293 T CA 0.734 62.895 62.100 0.101 0.000 1.185 293 T CB 0.602 69.523 68.868 0.088 0.000 0.887 293 T HN 1.911 nan 8.240 nan 0.000 0.532 294 G N 2.679 111.533 108.800 0.090 0.000 2.380 294 G HA2 -0.248 3.713 3.960 0.001 0.000 0.197 294 G HA3 -0.248 3.713 3.960 0.001 0.000 0.197 294 G C 0.600 175.542 174.900 0.071 0.000 1.001 294 G CA 0.096 45.241 45.100 0.075 0.000 0.668 294 G HN 0.766 nan 8.290 nan 0.000 0.483 295 I N 2.238 122.855 120.570 0.078 0.000 2.208 295 I HA -0.020 4.151 4.170 0.001 0.000 0.245 295 I C 1.952 178.144 176.117 0.126 0.000 1.097 295 I CA 2.706 64.038 61.300 0.053 0.000 1.363 295 I CB -0.675 37.344 38.000 0.031 0.000 1.051 295 I HN 0.416 nan 8.210 nan 0.000 0.413 296 N N 0.150 118.966 118.700 0.194 0.000 2.309 296 N HA -0.158 4.583 4.740 0.001 0.000 0.182 296 N C 1.409 177.009 175.510 0.149 0.000 1.018 296 N CA 0.966 54.148 53.050 0.219 0.000 0.876 296 N CB -0.101 38.505 38.487 0.197 0.000 0.972 296 N HN 0.407 nan 8.380 nan 0.000 0.434 297 D N 1.073 121.541 120.400 0.114 0.000 2.084 297 D HA -0.094 4.547 4.640 0.001 0.000 0.196 297 D C 1.406 177.762 176.300 0.094 0.000 0.985 297 D CA 1.159 55.215 54.000 0.092 0.000 0.826 297 D CB 0.049 40.892 40.800 0.072 0.000 0.978 297 D HN 0.240 nan 8.370 nan 0.000 0.456 298 K N -0.228 120.222 120.400 0.085 0.000 2.459 298 K HA 0.013 4.334 4.320 0.001 0.000 0.193 298 K C 1.588 178.251 176.600 0.106 0.000 1.030 298 K CA 0.824 57.157 56.287 0.077 0.000 1.026 298 K CB 0.516 33.042 32.500 0.043 0.000 0.809 298 K HN 0.234 nan 8.250 nan 0.000 0.504 299 T N -3.178 111.459 114.554 0.137 0.000 2.980 299 T HA 0.181 4.532 4.350 0.001 0.000 0.252 299 T C 0.823 175.629 174.700 0.176 0.000 0.962 299 T CA -0.368 61.837 62.100 0.175 0.000 0.932 299 T CB 0.178 69.169 68.868 0.205 0.000 1.188 299 T HN 0.125 nan 8.240 nan 0.000 0.500 300 L N 1.218 122.540 121.223 0.165 0.000 4.089 300 L HA -0.116 4.224 4.340 0.001 0.000 0.408 300 L C 0.972 177.871 176.870 0.048 0.000 1.184 300 L CA 0.265 55.166 54.840 0.102 0.000 0.947 300 L CB -2.264 39.848 42.059 0.088 0.000 2.066 300 L HN 1.074 nan 8.230 nan 0.000 0.851 301 G N -0.942 107.963 108.800 0.176 0.000 2.725 301 G HA2 0.132 4.093 3.960 0.001 0.000 0.220 301 G HA3 0.132 4.093 3.960 0.001 0.000 0.220 301 G C -0.193 174.695 174.900 -0.021 0.000 1.357 301 G CA -0.172 44.962 45.100 0.057 0.000 0.866 301 G HN 1.343 nan 8.290 nan 0.000 0.548 302 A N 0.264 122.902 122.820 -0.302 0.000 2.249 302 A HA 0.793 5.114 4.320 0.001 0.000 0.314 302 A C 0.623 178.021 177.584 -0.310 0.000 1.290 302 A CA -0.070 51.810 52.037 -0.261 0.000 0.893 302 A CB 0.554 19.311 19.000 -0.404 0.000 1.165 302 A HN 0.785 nan 8.150 nan 0.000 0.530 303 R N 1.418 121.767 120.500 -0.252 0.000 2.500 303 R HA 0.511 4.851 4.340 0.001 0.000 0.277 303 R C 0.775 176.945 176.300 -0.216 0.000 1.026 303 R CA -0.047 55.897 56.100 -0.260 0.000 1.058 303 R CB 1.274 31.396 30.300 -0.298 0.000 1.078 303 R HN 0.790 nan 8.270 nan 0.000 0.509 304 G N -0.536 108.141 108.800 -0.206 0.000 2.441 304 G HA2 0.370 4.331 3.960 0.001 0.000 0.243 304 G HA3 0.370 4.331 3.960 0.001 0.000 0.243 304 G C 0.782 175.593 174.900 -0.147 0.000 1.281 304 G CA 0.329 45.317 45.100 -0.188 0.000 0.854 304 G HN 0.738 nan 8.290 nan 0.000 0.560 305 G N 1.084 109.792 108.800 -0.153 0.000 2.194 305 G HA2 -0.218 3.743 3.960 0.001 0.000 0.236 305 G HA3 -0.218 3.743 3.960 0.001 0.000 0.236 305 G C 0.250 175.100 174.900 -0.083 0.000 0.987 305 G CA 0.438 45.464 45.100 -0.124 0.000 0.635 305 G HN 0.751 nan 8.290 nan 0.000 0.520 306 E N -0.472 119.681 120.200 -0.078 0.000 2.222 306 E HA 0.583 4.934 4.350 0.001 0.000 0.272 306 E C -0.487 176.104 176.600 -0.015 0.000 0.982 306 E CA -0.777 55.605 56.400 -0.030 0.000 0.842 306 E CB 2.428 32.116 29.700 -0.021 0.000 1.144 306 E HN 0.067 nan 8.360 nan 0.000 0.397 307 V N 4.110 124.038 119.914 0.024 0.000 2.357 307 V HA 0.221 4.342 4.120 0.001 0.000 0.284 307 V C -0.325 175.817 176.094 0.079 0.000 1.018 307 V CA -0.656 61.673 62.300 0.049 0.000 0.841 307 V CB 0.845 32.700 31.823 0.053 0.000 0.991 307 V HN 0.496 nan 8.190 nan 0.000 0.437 308 I N 5.800 126.436 120.570 0.111 0.000 2.331 308 I HA 0.438 4.608 4.170 0.001 0.000 0.292 308 I C -0.040 176.159 176.117 0.137 0.000 0.998 308 I CA -0.373 61.021 61.300 0.157 0.000 1.267 308 I CB 1.383 39.546 38.000 0.271 0.000 1.386 308 I HN 0.678 nan 8.210 nan 0.000 0.476 309 M N 7.737 127.400 119.600 0.104 0.000 2.149 309 M HA 0.512 4.993 4.480 0.001 0.000 0.342 309 M C -1.594 174.744 176.300 0.063 0.000 1.068 309 M CA -0.263 55.084 55.300 0.077 0.000 0.991 309 M CB 1.387 34.018 32.600 0.051 0.000 1.596 309 M HN 0.283 nan 8.290 nan 0.000 0.439 310 V N 4.606 124.563 119.914 0.070 0.000 2.357 310 V HA 0.618 4.739 4.120 0.001 0.000 0.284 310 V C -0.128 175.972 176.094 0.009 0.000 1.018 310 V CA -0.364 61.959 62.300 0.039 0.000 0.841 310 V CB 1.329 33.228 31.823 0.126 0.000 0.991 310 V HN 0.961 nan 8.190 nan 0.000 0.437 311 T N 3.066 117.605 114.554 -0.025 0.000 2.887 311 T HA 0.885 5.236 4.350 0.001 0.000 0.292 311 T C -0.592 174.091 174.700 -0.029 0.000 1.087 311 T CA 0.416 62.512 62.100 -0.007 0.000 1.009 311 T CB 1.897 70.766 68.868 0.001 0.000 1.203 311 T HN 1.273 nan 8.240 nan 0.000 0.518 312 S N 0.173 115.876 115.700 0.004 0.000 2.636 312 S HA 0.484 4.955 4.470 0.001 0.000 0.268 312 S C -0.090 174.495 174.600 -0.026 0.000 1.021 312 S CA -0.411 57.772 58.200 -0.030 0.000 0.952 312 S CB -0.239 62.922 63.200 -0.064 0.000 1.216 312 S HN 1.272 nan 8.310 nan 0.000 0.472 313 G N 0.691 109.448 108.800 -0.072 0.000 2.569 313 G HA2 0.468 4.429 3.960 0.001 0.000 0.249 313 G HA3 0.468 4.429 3.960 0.001 0.000 0.249 313 G C 0.175 174.953 174.900 -0.203 0.000 1.216 313 G CA 0.244 45.272 45.100 -0.120 0.000 0.845 313 G HN 1.462 nan 8.290 nan 0.000 0.568 314 S N -0.377 115.122 115.700 -0.335 0.000 2.552 314 S HA 0.384 4.854 4.470 0.001 0.000 0.289 314 S C 1.671 176.132 174.600 -0.232 0.000 1.304 314 S CA 1.098 59.022 58.200 -0.460 0.000 1.063 314 S CB 0.013 62.949 63.200 -0.440 0.000 0.848 314 S HN 2.256 nan 8.310 nan 0.000 0.499 315 G N 4.240 112.934 108.800 -0.177 0.000 2.155 315 G HA2 -0.261 3.700 3.960 0.001 0.000 0.257 315 G HA3 -0.261 3.700 3.960 0.001 0.000 0.257 315 G C 0.484 175.311 174.900 -0.122 0.000 0.983 315 G CA 0.671 45.699 45.100 -0.120 0.000 0.676 315 G HN 0.680 nan 8.290 nan 0.000 0.528 316 M N 0.111 119.644 119.600 -0.113 0.000 2.618 316 M HA 0.396 4.877 4.480 0.001 0.000 0.240 316 M C 1.933 178.172 176.300 -0.101 0.000 1.123 316 M CA 1.402 56.638 55.300 -0.106 0.000 1.060 316 M CB 0.089 32.632 32.600 -0.094 0.000 1.535 316 M HN 1.386 nan 8.290 nan 0.000 0.507 317 G N -0.788 107.962 108.800 -0.083 0.000 2.143 317 G HA2 -0.242 3.719 3.960 0.001 0.000 0.175 317 G HA3 -0.242 3.719 3.960 0.001 0.000 0.175 317 G C 0.964 175.883 174.900 0.032 0.000 1.004 317 G CA 0.439 45.507 45.100 -0.052 0.000 0.671 317 G HN 0.384 nan 8.290 nan 0.000 0.512 318 K N 0.656 121.079 120.400 0.038 0.000 1.991 318 K HA -0.019 4.302 4.320 0.001 0.000 0.212 318 K C 2.771 179.452 176.600 0.136 0.000 1.049 318 K CA 2.186 58.523 56.287 0.083 0.000 0.932 318 K CB -0.279 32.270 32.500 0.082 0.000 0.717 318 K HN 0.318 nan 8.250 nan 0.000 0.441 319 S N -0.148 115.608 115.700 0.092 0.000 2.370 319 S HA -0.153 4.318 4.470 0.001 0.000 0.226 319 S C 1.957 176.582 174.600 0.042 0.000 1.033 319 S CA 1.804 60.048 58.200 0.073 0.000 1.011 319 S CB -0.505 62.733 63.200 0.063 0.000 0.852 319 S HN 0.401 nan 8.310 nan 0.000 0.457 320 T N 1.965 116.546 114.554 0.044 0.000 2.607 320 T HA -0.140 4.211 4.350 0.001 0.000 0.267 320 T C 1.417 176.104 174.700 -0.023 0.000 1.049 320 T CA 1.627 63.731 62.100 0.006 0.000 1.162 320 T CB -0.607 68.315 68.868 0.089 0.000 0.863 320 T HN 0.439 nan 8.240 nan 0.000 0.424 321 F N 1.571 121.485 119.950 -0.061 0.000 2.065 321 F HA -0.203 4.325 4.527 0.002 0.000 0.298 321 F C 2.285 178.032 175.800 -0.088 0.000 1.112 321 F CA 1.236 59.198 58.000 -0.064 0.000 1.212 321 F CB -0.531 38.449 39.000 -0.034 0.000 0.975 321 F HN -0.082 nan 8.300 nan 0.000 0.476 322 V N 0.581 120.484 119.914 -0.018 0.000 2.358 322 V HA -0.287 3.834 4.120 0.001 0.000 0.246 322 V C 2.439 178.408 176.094 -0.209 0.000 1.047 322 V CA 2.288 64.527 62.300 -0.102 0.000 1.035 322 V CB -0.651 31.232 31.823 0.100 0.000 0.658 322 V HN 0.270 nan 8.190 nan 0.000 0.452 323 R N -0.432 119.967 120.500 -0.168 0.000 2.105 323 R HA -0.201 4.140 4.340 0.001 0.000 0.239 323 R C 2.409 178.501 176.300 -0.347 0.000 1.135 323 R CA 1.638 57.612 56.100 -0.210 0.000 0.967 323 R CB -0.330 29.854 30.300 -0.194 0.000 0.861 323 R HN 0.596 nan 8.270 nan 0.000 0.442 324 Q N -0.234 119.286 119.800 -0.465 0.000 2.084 324 Q HA -0.173 4.168 4.340 0.001 0.000 0.202 324 Q C 2.115 177.811 176.000 -0.506 0.000 0.978 324 Q CA 1.154 56.598 55.803 -0.598 0.000 0.844 324 Q CB 0.113 28.495 28.738 -0.595 0.000 0.898 324 Q HN 0.326 nan 8.270 nan 0.000 0.426 325 Q N -0.097 119.299 119.800 -0.673 0.000 2.084 325 Q HA -0.117 4.223 4.340 0.001 0.000 0.202 325 Q C 2.061 177.486 176.000 -0.959 0.000 0.978 325 Q CA 1.412 56.568 55.803 -1.078 0.000 0.844 325 Q CB -0.457 27.452 28.738 -1.382 0.000 0.898 325 Q HN 0.365 nan 8.270 nan 0.000 0.426 326 A N 1.178 123.763 122.820 -0.392 0.000 1.883 326 A HA -0.177 4.144 4.320 0.001 0.000 0.217 326 A C 2.175 179.866 177.584 0.178 0.000 1.186 326 A CA 1.354 53.429 52.037 0.063 0.000 0.624 326 A CB -0.748 18.312 19.000 0.100 0.000 0.822 326 A HN 0.291 nan 8.150 nan 0.000 0.444 327 L N -0.363 120.851 121.223 -0.015 0.000 1.990 327 L HA -0.225 4.116 4.340 0.001 0.000 0.213 327 L C 2.629 179.589 176.870 0.149 0.000 1.072 327 L CA 2.214 57.085 54.840 0.051 0.000 0.755 327 L CB -0.835 41.170 42.059 -0.090 0.000 0.889 327 L HN 0.398 nan 8.230 nan 0.000 0.432 328 Q N -1.526 118.283 119.800 0.015 0.000 2.050 328 Q HA -0.215 4.126 4.340 0.001 0.000 0.202 328 Q C 2.192 178.255 176.000 0.104 0.000 0.980 328 Q CA 1.624 57.442 55.803 0.025 0.000 0.840 328 Q CB -0.666 28.018 28.738 -0.089 0.000 0.898 328 Q HN 0.544 nan 8.270 nan 0.000 0.424 329 W N 0.487 121.794 121.300 0.012 0.000 2.333 329 W HA -0.072 4.588 4.660 0.001 0.000 0.316 329 W C 2.365 178.834 176.519 -0.083 0.000 1.215 329 W CA 1.484 58.801 57.345 -0.047 0.000 1.278 329 W CB -1.390 28.033 29.460 -0.062 0.000 1.154 329 W HN 0.275 nan 8.180 nan 0.000 0.486 330 G N -1.671 107.219 108.800 0.150 0.000 2.448 330 G HA2 -0.133 3.827 3.960 0.001 0.000 0.218 330 G HA3 -0.133 3.827 3.960 0.001 0.000 0.218 330 G C 1.583 176.374 174.900 -0.183 0.000 1.135 330 G CA 1.483 46.432 45.100 -0.250 0.000 0.784 330 G HN 0.226 nan 8.290 nan 0.000 0.543 331 T N 0.353 114.934 114.554 0.046 0.000 2.866 331 T HA 0.304 4.655 4.350 0.001 0.000 0.250 331 T C 2.685 177.409 174.700 0.040 0.000 1.033 331 T CA 1.267 63.400 62.100 0.055 0.000 1.145 331 T CB -0.067 68.874 68.868 0.123 0.000 0.866 331 T HN 0.273 nan 8.240 nan 0.000 0.434 332 A N 0.284 123.142 122.820 0.063 0.000 1.973 332 A HA 0.300 4.621 4.320 0.001 0.000 0.210 332 A C 1.885 179.494 177.584 0.041 0.000 1.200 332 A CA 0.620 52.685 52.037 0.048 0.000 0.707 332 A CB -0.344 18.688 19.000 0.052 0.000 0.862 332 A HN 0.364 nan 8.150 nan 0.000 0.461 333 M N -0.305 119.337 119.600 0.071 0.000 2.618 333 M HA 0.206 4.687 4.480 0.001 0.000 0.240 333 M C 1.202 177.498 176.300 -0.008 0.000 1.123 333 M CA 0.787 56.117 55.300 0.049 0.000 1.060 333 M CB -0.131 32.535 32.600 0.110 0.000 1.535 333 M HN 0.637 nan 8.290 nan 0.000 0.507 334 G N 0.990 109.777 108.800 -0.022 0.000 2.323 334 G HA2 -0.239 3.722 3.960 0.001 0.000 0.292 334 G HA3 -0.239 3.722 3.960 0.001 0.000 0.292 334 G C 0.018 174.865 174.900 -0.088 0.000 1.040 334 G CA 0.087 45.151 45.100 -0.060 0.000 0.942 334 G HN 0.347 nan 8.290 nan 0.000 0.506 335 K N -0.359 119.981 120.400 -0.099 0.000 2.185 335 K HA 0.479 4.800 4.320 0.001 0.000 0.240 335 K C 0.327 176.823 176.600 -0.174 0.000 0.983 335 K CA -0.744 55.468 56.287 -0.124 0.000 0.873 335 K CB 1.466 33.889 32.500 -0.128 0.000 1.118 335 K HN 0.210 nan 8.250 nan 0.000 0.441 336 K N 1.355 121.673 120.400 -0.137 0.000 2.234 336 K HA 0.322 4.643 4.320 0.001 0.000 0.277 336 K C -0.716 175.849 176.600 -0.059 0.000 1.038 336 K CA -0.540 55.680 56.287 -0.112 0.000 0.888 336 K CB 1.288 33.779 32.500 -0.015 0.000 1.091 336 K HN 0.184 nan 8.250 nan 0.000 0.467 337 V N 2.369 122.238 119.914 -0.075 0.000 2.384 337 V HA 0.377 4.498 4.120 0.001 0.000 0.287 337 V C 0.406 176.619 176.094 0.198 0.000 1.020 337 V CA -0.923 61.432 62.300 0.092 0.000 0.850 337 V CB 1.632 33.581 31.823 0.211 0.000 0.987 337 V HN 0.905 nan 8.190 nan 0.000 0.436 338 G N 4.410 113.315 108.800 0.175 0.000 2.348 338 G HA2 0.670 4.631 3.960 0.001 0.000 0.312 338 G HA3 0.670 4.631 3.960 0.001 0.000 0.312 338 G C -1.194 173.798 174.900 0.153 0.000 1.126 338 G CA -0.436 44.763 45.100 0.164 0.000 0.865 338 G HN 0.535 nan 8.290 nan 0.000 0.474 339 L N 1.817 123.117 121.223 0.128 0.000 2.372 339 L HA 0.593 4.934 4.340 0.001 0.000 0.273 339 L C 0.338 177.293 176.870 0.141 0.000 0.989 339 L CA -0.479 54.436 54.840 0.125 0.000 0.841 339 L CB 2.101 44.228 42.059 0.113 0.000 1.225 339 L HN 0.635 nan 8.230 nan 0.000 0.414 340 A N 5.582 128.469 122.820 0.113 0.000 2.253 340 A HA 0.806 5.127 4.320 0.001 0.000 0.316 340 A C -0.324 177.303 177.584 0.072 0.000 1.327 340 A CA -0.552 51.551 52.037 0.110 0.000 0.917 340 A CB 0.368 19.244 19.000 -0.207 0.000 1.162 340 A HN 0.518 nan 8.150 nan 0.000 0.535 341 M N 4.536 124.265 119.600 0.215 0.000 2.088 341 M HA 0.268 4.749 4.480 0.001 0.000 0.346 341 M C 0.103 176.515 176.300 0.187 0.000 1.111 341 M CA -0.541 54.848 55.300 0.148 0.000 1.017 341 M CB 0.701 33.383 32.600 0.137 0.000 1.568 341 M HN 0.454 nan 8.290 nan 0.000 0.445 342 L N 1.603 122.844 121.223 0.030 0.000 2.202 342 L HA 0.030 4.371 4.340 0.001 0.000 0.205 342 L C 1.998 178.846 176.870 -0.036 0.000 1.083 342 L CA 1.467 56.313 54.840 0.010 0.000 0.790 342 L CB -0.794 41.181 42.059 -0.140 0.000 0.942 342 L HN 0.747 nan 8.230 nan 0.000 0.452 343 E N 0.323 120.454 120.200 -0.115 0.000 2.038 343 E HA -0.048 4.303 4.350 0.001 0.000 0.190 343 E C 0.686 177.303 176.600 0.028 0.000 0.967 343 E CA 0.203 56.564 56.400 -0.065 0.000 0.816 343 E CB 0.294 29.945 29.700 -0.082 0.000 0.784 343 E HN 0.518 nan 8.360 nan 0.000 0.456 344 E N 0.238 120.471 120.200 0.056 0.000 2.267 344 E HA 0.339 4.690 4.350 0.001 0.000 0.258 344 E C -0.436 176.205 176.600 0.069 0.000 1.074 344 E CA -0.637 55.803 56.400 0.067 0.000 0.915 344 E CB 1.259 31.006 29.700 0.077 0.000 1.186 344 E HN 0.155 nan 8.360 nan 0.000 0.439 345 S N -0.150 115.587 115.700 0.062 0.000 2.669 345 S HA 0.109 4.580 4.470 0.001 0.000 0.270 345 S C 1.007 175.648 174.600 0.068 0.000 1.225 345 S CA -0.783 57.452 58.200 0.059 0.000 0.991 345 S CB 1.437 64.664 63.200 0.045 0.000 0.987 345 S HN 0.412 nan 8.310 nan 0.000 0.552 346 V N 1.697 121.650 119.914 0.066 0.000 2.358 346 V HA -0.131 3.990 4.120 0.001 0.000 0.246 346 V C 2.473 178.601 176.094 0.055 0.000 1.047 346 V CA 2.325 64.661 62.300 0.059 0.000 1.035 346 V CB -1.239 30.618 31.823 0.057 0.000 0.658 346 V HN 0.925 nan 8.190 nan 0.000 0.452 347 E N 0.027 120.267 120.200 0.067 0.000 2.058 347 E HA -0.237 4.114 4.350 0.001 0.000 0.194 347 E C 2.106 178.766 176.600 0.099 0.000 0.997 347 E CA 1.637 58.092 56.400 0.092 0.000 0.801 347 E CB -0.261 29.485 29.700 0.077 0.000 0.746 347 E HN 0.668 nan 8.360 nan 0.000 0.450 348 E N 0.168 120.415 120.200 0.078 0.000 2.038 348 E HA -0.188 4.162 4.350 0.001 0.000 0.195 348 E C 2.178 178.826 176.600 0.080 0.000 1.000 348 E CA 1.741 58.187 56.400 0.076 0.000 0.803 348 E CB -0.259 29.481 29.700 0.066 0.000 0.750 348 E HN 0.217 nan 8.360 nan 0.000 0.448 349 T N 1.010 115.607 114.554 0.072 0.000 2.684 349 T HA -0.209 4.142 4.350 0.001 0.000 0.267 349 T C 1.998 176.745 174.700 0.078 0.000 1.036 349 T CA 1.384 63.520 62.100 0.060 0.000 1.148 349 T CB -0.320 68.579 68.868 0.052 0.000 0.863 349 T HN 0.282 nan 8.240 nan 0.000 0.436 350 A N 1.264 124.149 122.820 0.109 0.000 1.902 350 A HA -0.156 4.165 4.320 0.001 0.000 0.217 350 A C 2.230 179.972 177.584 0.264 0.000 1.181 350 A CA 1.960 54.131 52.037 0.224 0.000 0.623 350 A CB -0.676 18.431 19.000 0.178 0.000 0.818 350 A HN 0.625 nan 8.150 nan 0.000 0.443 351 E N -0.466 119.863 120.200 0.215 0.000 2.085 351 E HA -0.282 4.069 4.350 0.001 0.000 0.194 351 E C 1.688 178.375 176.600 0.145 0.000 0.994 351 E CA 1.442 57.968 56.400 0.210 0.000 0.801 351 E CB -0.173 29.622 29.700 0.158 0.000 0.743 351 E HN 0.542 nan 8.360 nan 0.000 0.453 352 D N 0.279 120.733 120.400 0.089 0.000 2.097 352 D HA -0.147 4.494 4.640 0.001 0.000 0.195 352 D C 2.191 178.476 176.300 -0.026 0.000 0.989 352 D CA 0.941 54.959 54.000 0.030 0.000 0.827 352 D CB -0.196 40.611 40.800 0.011 0.000 0.966 352 D HN 0.230 nan 8.370 nan 0.000 0.456 353 L N 0.153 121.351 121.223 -0.042 0.000 2.046 353 L HA -0.133 4.208 4.340 0.001 0.000 0.208 353 L C 2.730 179.514 176.870 -0.142 0.000 1.077 353 L CA 0.646 55.389 54.840 -0.161 0.000 0.747 353 L CB -0.295 41.619 42.059 -0.243 0.000 0.896 353 L HN 0.082 nan 8.230 nan 0.000 0.432 354 I N -0.282 120.264 120.570 -0.041 0.000 2.163 354 I HA -0.238 3.933 4.170 0.001 0.000 0.243 354 I C 2.610 178.712 176.117 -0.025 0.000 1.085 354 I CA 1.547 62.844 61.300 -0.006 0.000 1.347 354 I CB -0.824 37.307 38.000 0.219 0.000 1.044 354 I HN 0.290 nan 8.210 nan 0.000 0.408 355 G N 0.798 109.622 108.800 0.040 0.000 2.433 355 G HA2 -0.241 3.720 3.960 0.001 0.000 0.216 355 G HA3 -0.241 3.720 3.960 0.001 0.000 0.216 355 G C 1.579 176.473 174.900 -0.010 0.000 1.186 355 G CA 0.427 45.543 45.100 0.027 0.000 0.779 355 G HN 0.152 nan 8.290 nan 0.000 0.543 356 L N 0.373 121.583 121.223 -0.022 0.000 1.990 356 L HA -0.150 4.191 4.340 0.001 0.000 0.213 356 L C 2.473 179.501 176.870 0.264 0.000 1.072 356 L CA 2.309 57.138 54.840 -0.018 0.000 0.755 356 L CB -1.174 40.721 42.059 -0.273 0.000 0.889 356 L HN 0.482 nan 8.230 nan 0.000 0.432 357 H N -1.066 117.973 119.070 -0.051 0.000 2.422 357 H HA -0.127 4.430 4.556 0.002 0.000 0.298 357 H C 0.822 176.025 175.328 -0.209 0.000 1.098 357 H CA 1.561 57.553 56.048 -0.094 0.000 1.315 357 H CB 0.323 29.930 29.762 -0.259 0.000 1.382 357 H HN 0.441 nan 8.280 nan 0.000 0.523 358 N N 0.107 118.594 118.700 -0.355 0.000 2.251 358 N HA 0.102 4.842 4.740 0.001 0.000 0.217 358 N C -0.274 175.061 175.510 -0.292 0.000 1.124 358 N CA -0.151 52.525 53.050 -0.624 0.000 0.843 358 N CB 0.411 38.043 38.487 -1.424 0.000 1.024 358 N HN 0.155 nan 8.380 nan 0.000 0.501 359 R N -0.374 120.089 120.500 -0.061 0.000 3.502 359 R HA -0.153 4.188 4.340 0.001 0.000 0.266 359 R C -0.895 175.427 176.300 0.037 0.000 1.077 359 R CA 0.690 56.820 56.100 0.051 0.000 0.718 359 R CB -2.059 28.180 30.300 -0.102 0.000 1.120 359 R HN 0.180 nan 8.270 nan 0.000 0.457 360 V N -3.635 116.300 119.914 0.035 0.000 2.962 360 V HA 0.562 4.683 4.120 0.001 0.000 0.313 360 V C 0.126 176.273 176.094 0.088 0.000 1.099 360 V CA -1.265 61.079 62.300 0.073 0.000 0.971 360 V CB 2.346 34.245 31.823 0.126 0.000 1.028 360 V HN 0.100 nan 8.190 nan 0.000 0.430 361 R N 2.337 122.894 120.500 0.095 0.000 2.522 361 R HA 0.490 4.831 4.340 0.001 0.000 0.290 361 R C 0.776 177.141 176.300 0.109 0.000 1.216 361 R CA -0.458 55.699 56.100 0.095 0.000 1.250 361 R CB 0.891 31.245 30.300 0.091 0.000 1.143 361 R HN 0.762 nan 8.270 nan 0.000 0.553 362 L N 1.095 122.396 121.223 0.130 0.000 2.043 362 L HA -0.253 4.088 4.340 0.001 0.000 0.212 362 L C 2.487 179.417 176.870 0.100 0.000 1.075 362 L CA 1.671 56.595 54.840 0.141 0.000 0.752 362 L CB -0.283 41.883 42.059 0.178 0.000 0.891 362 L HN 0.510 nan 8.230 nan 0.000 0.432 363 R N -0.439 120.114 120.500 0.089 0.000 2.193 363 R HA -0.141 4.200 4.340 0.001 0.000 0.229 363 R C 2.137 178.474 176.300 0.061 0.000 1.110 363 R CA 0.946 57.088 56.100 0.070 0.000 0.988 363 R CB 0.152 30.492 30.300 0.067 0.000 0.871 363 R HN 0.402 nan 8.270 nan 0.000 0.458 364 Q N -1.158 118.682 119.800 0.068 0.000 2.408 364 Q HA 0.109 4.450 4.340 0.001 0.000 0.205 364 Q C 0.108 176.141 176.000 0.054 0.000 0.919 364 Q CA 0.319 56.158 55.803 0.060 0.000 0.932 364 Q CB 1.050 29.829 28.738 0.069 0.000 1.058 364 Q HN -0.025 nan 8.270 nan 0.000 0.517 365 S N 1.408 117.144 115.700 0.060 0.000 2.667 365 S HA 0.190 4.661 4.470 0.001 0.000 0.304 365 S C 0.151 174.778 174.600 0.044 0.000 1.135 365 S CA -0.514 57.718 58.200 0.053 0.000 1.125 365 S CB 0.602 63.842 63.200 0.067 0.000 0.996 365 S HN -0.041 nan 8.310 nan 0.000 0.474 366 D N 2.336 122.755 120.400 0.031 0.000 2.218 366 D HA -0.071 4.570 4.640 0.001 0.000 0.204 366 D C 1.847 178.156 176.300 0.015 0.000 0.976 366 D CA 0.965 54.977 54.000 0.020 0.000 0.853 366 D CB 0.174 40.982 40.800 0.014 0.000 0.939 366 D HN 0.535 nan 8.370 nan 0.000 0.481 367 S N -0.157 115.556 115.700 0.021 0.000 2.345 367 S HA -0.112 4.359 4.470 0.001 0.000 0.220 367 S C 1.900 176.511 174.600 0.020 0.000 1.031 367 S CA 0.456 58.667 58.200 0.017 0.000 0.996 367 S CB -0.295 62.917 63.200 0.021 0.000 0.882 367 S HN 0.126 nan 8.310 nan 0.000 0.445 368 L N 2.100 123.346 121.223 0.039 0.000 2.012 368 L HA -0.076 4.265 4.340 0.001 0.000 0.210 368 L C 2.302 179.196 176.870 0.040 0.000 1.073 368 L CA 1.926 56.799 54.840 0.055 0.000 0.748 368 L CB -0.663 41.456 42.059 0.101 0.000 0.891 368 L HN 0.238 nan 8.230 nan 0.000 0.431 369 K N -0.907 119.517 120.400 0.040 0.000 2.044 369 K HA -0.258 4.063 4.320 0.001 0.000 0.210 369 K C 2.310 178.890 176.600 -0.033 0.000 1.049 369 K CA 2.117 58.411 56.287 0.012 0.000 0.927 369 K CB -0.375 32.128 32.500 0.004 0.000 0.713 369 K HN 0.467 nan 8.250 nan 0.000 0.443 370 R N 1.810 122.295 120.500 -0.026 0.000 2.066 370 R HA -0.147 4.194 4.340 0.001 0.000 0.232 370 R C 1.953 178.229 176.300 -0.040 0.000 1.131 370 R CA 1.926 58.004 56.100 -0.037 0.000 0.955 370 R CB -1.259 29.027 30.300 -0.024 0.000 0.851 370 R HN 0.551 nan 8.270 nan 0.000 0.432 371 E N 0.206 120.388 120.200 -0.030 0.000 2.058 371 E HA -0.166 4.185 4.350 0.001 0.000 0.194 371 E C 2.069 178.627 176.600 -0.069 0.000 0.997 371 E CA 1.508 57.885 56.400 -0.038 0.000 0.801 371 E CB -0.222 29.465 29.700 -0.022 0.000 0.746 371 E HN 0.570 nan 8.360 nan 0.000 0.450 372 I N 0.718 121.235 120.570 -0.088 0.000 2.361 372 I HA -0.246 3.925 4.170 0.001 0.000 0.251 372 I C 2.108 178.167 176.117 -0.096 0.000 1.133 372 I CA 1.032 62.234 61.300 -0.164 0.000 1.413 372 I CB -0.032 37.858 38.000 -0.184 0.000 1.073 372 I HN 0.277 nan 8.210 nan 0.000 0.424 373 I N 1.314 121.844 120.570 -0.067 0.000 2.233 373 I HA -0.283 3.888 4.170 0.001 0.000 0.243 373 I C 2.601 178.700 176.117 -0.030 0.000 1.093 373 I CA 1.684 62.953 61.300 -0.051 0.000 1.380 373 I CB -0.485 37.438 38.000 -0.130 0.000 1.067 373 I HN 0.349 nan 8.210 nan 0.000 0.413 374 E N 0.967 121.141 120.200 -0.043 0.000 2.152 374 E HA -0.241 4.110 4.350 0.001 0.000 0.192 374 E C 1.695 178.272 176.600 -0.038 0.000 0.983 374 E CA 1.342 57.721 56.400 -0.034 0.000 0.818 374 E CB -0.651 29.030 29.700 -0.032 0.000 0.758 374 E HN 0.534 nan 8.360 nan 0.000 0.467 375 N N 0.403 119.069 118.700 -0.058 0.000 2.149 375 N HA -0.136 4.604 4.740 0.001 0.000 0.188 375 N C 1.183 176.646 175.510 -0.078 0.000 1.019 375 N CA 1.711 54.715 53.050 -0.077 0.000 0.857 375 N CB -0.045 38.367 38.487 -0.126 0.000 0.997 375 N HN 0.412 nan 8.380 nan 0.000 0.426 376 G N -0.061 108.697 108.800 -0.071 0.000 2.194 376 G HA2 -0.271 3.690 3.960 0.001 0.000 0.236 376 G HA3 -0.271 3.690 3.960 0.001 0.000 0.236 376 G C 0.869 175.700 174.900 -0.114 0.000 0.987 376 G CA 0.441 45.511 45.100 -0.050 0.000 0.635 376 G HN 0.309 nan 8.290 nan 0.000 0.520 377 K N -0.736 119.511 120.400 -0.256 0.000 2.211 377 K HA 0.146 4.467 4.320 0.001 0.000 0.203 377 K C 1.994 178.217 176.600 -0.628 0.000 1.050 377 K CA 1.228 57.156 56.287 -0.599 0.000 0.945 377 K CB -0.211 31.719 32.500 -0.950 0.000 0.732 377 K HN 0.395 nan 8.250 nan 0.000 0.451 378 F N 2.702 122.427 119.950 -0.375 0.000 2.026 378 F HA -0.278 4.249 4.527 0.001 0.000 0.296 378 F C 1.771 177.629 175.800 0.097 0.000 1.133 378 F CA 1.749 59.694 58.000 -0.091 0.000 1.188 378 F CB -0.439 38.547 39.000 -0.025 0.000 0.968 378 F HN 0.021 nan 8.300 nan 0.000 0.476 379 D N 0.020 120.344 120.400 -0.128 0.000 2.133 379 D HA -0.279 4.362 4.640 0.001 0.000 0.195 379 D C 2.231 178.516 176.300 -0.026 0.000 0.997 379 D CA 1.783 55.690 54.000 -0.154 0.000 0.840 379 D CB -0.605 40.188 40.800 -0.013 0.000 0.947 379 D HN 0.542 nan 8.370 nan 0.000 0.452 380 Q N -0.628 119.168 119.800 -0.007 0.000 2.124 380 Q HA -0.171 4.170 4.340 0.001 0.000 0.202 380 Q C 2.036 178.183 176.000 0.244 0.000 0.977 380 Q CA 1.163 57.018 55.803 0.086 0.000 0.850 380 Q CB -0.042 28.724 28.738 0.047 0.000 0.901 380 Q HN 0.283 nan 8.270 nan 0.000 0.429 381 W N -0.132 121.149 121.300 -0.031 0.000 2.409 381 W HA -0.101 4.560 4.660 0.001 0.000 0.299 381 W C 2.034 178.491 176.519 -0.103 0.000 1.203 381 W CA 0.358 57.679 57.345 -0.041 0.000 1.298 381 W CB -1.282 28.178 29.460 -0.000 0.000 1.127 381 W HN 0.224 nan 8.180 nan 0.000 0.528 382 F N 1.907 121.796 119.950 -0.103 0.000 2.065 382 F HA -0.298 4.230 4.527 0.001 0.000 0.298 382 F C 2.058 177.845 175.800 -0.021 0.000 1.112 382 F CA 2.434 60.346 58.000 -0.147 0.000 1.212 382 F CB -0.358 38.398 39.000 -0.406 0.000 0.975 382 F HN -0.247 nan 8.300 nan 0.000 0.476 383 D N -0.095 120.453 120.400 0.247 0.000 2.117 383 D HA -0.172 4.469 4.640 0.001 0.000 0.198 383 D C 1.957 178.274 176.300 0.029 0.000 0.982 383 D CA 1.271 55.370 54.000 0.165 0.000 0.828 383 D CB -0.512 40.399 40.800 0.185 0.000 0.967 383 D HN 0.326 nan 8.370 nan 0.000 0.464 384 E N -0.117 120.110 120.200 0.046 0.000 2.463 384 E HA -0.095 4.255 4.350 0.001 0.000 0.201 384 E C 1.458 178.036 176.600 -0.036 0.000 1.045 384 E CA 0.242 56.667 56.400 0.041 0.000 0.872 384 E CB 0.078 29.838 29.700 0.100 0.000 0.797 384 E HN 0.174 nan 8.360 nan 0.000 0.538 385 L N -2.077 119.003 121.223 -0.240 0.000 2.638 385 L HA 0.252 4.593 4.340 0.001 0.000 0.195 385 L C 0.750 177.306 176.870 -0.522 0.000 1.065 385 L CA 0.828 55.343 54.840 -0.542 0.000 0.859 385 L CB -0.023 41.453 42.059 -0.971 0.000 1.269 385 L HN -0.003 nan 8.230 nan 0.000 0.484 386 F N -0.174 119.585 119.950 -0.318 0.000 2.695 386 F HA 0.420 4.948 4.527 0.001 0.000 0.303 386 F C 2.156 177.835 175.800 -0.202 0.000 1.091 386 F CA 0.172 57.972 58.000 -0.334 0.000 1.300 386 F CB -0.972 37.601 39.000 -0.712 0.000 1.071 386 F HN 0.091 nan 8.300 nan 0.000 0.578 387 G N 0.724 109.529 108.800 0.009 0.000 2.440 387 G HA2 -0.257 3.704 3.960 0.001 0.000 0.218 387 G HA3 -0.257 3.704 3.960 0.001 0.000 0.218 387 G C 0.745 175.683 174.900 0.064 0.000 1.154 387 G CA 0.633 45.781 45.100 0.080 0.000 0.767 387 G HN 0.366 nan 8.290 nan 0.000 0.552 388 N N 0.052 118.768 118.700 0.026 0.000 2.364 388 N HA 0.335 5.076 4.740 0.001 0.000 0.264 388 N C -0.516 174.992 175.510 -0.004 0.000 1.263 388 N CA -0.155 52.899 53.050 0.007 0.000 0.959 388 N CB 0.350 38.821 38.487 -0.026 0.000 1.204 388 N HN -0.096 nan 8.380 nan 0.000 0.550 389 D N -2.134 118.257 120.400 -0.015 0.000 2.561 389 D HA 0.050 4.691 4.640 0.001 0.000 0.232 389 D C 1.190 177.430 176.300 -0.100 0.000 1.198 389 D CA 0.183 54.176 54.000 -0.010 0.000 0.826 389 D CB -0.095 40.752 40.800 0.079 0.000 0.992 389 D HN 0.701 nan 8.370 nan 0.000 0.490 390 T N -0.974 113.450 114.554 -0.217 0.000 2.852 390 T HA 0.093 4.444 4.350 0.001 0.000 0.256 390 T C 0.395 174.715 174.700 -0.633 0.000 1.038 390 T CA 0.476 62.330 62.100 -0.410 0.000 1.141 390 T CB -0.210 68.347 68.868 -0.518 0.000 0.869 390 T HN 0.248 nan 8.240 nan 0.000 0.439 391 F N 1.975 121.759 119.950 -0.277 0.000 2.421 391 F HA 0.480 5.007 4.527 0.001 0.000 0.337 391 F C 0.334 175.775 175.800 -0.598 0.000 1.105 391 F CA -1.025 56.828 58.000 -0.246 0.000 1.049 391 F CB 1.187 40.198 39.000 0.018 0.000 1.139 391 F HN 0.185 nan 8.300 nan 0.000 0.479 392 H N 5.367 124.496 119.070 0.097 0.000 2.866 392 H HA 0.335 4.892 4.556 0.001 0.000 0.287 392 H C -0.796 174.385 175.328 -0.244 0.000 1.106 392 H CA -0.448 55.514 56.048 -0.144 0.000 1.396 392 H CB 1.105 30.742 29.762 -0.209 0.000 1.469 392 H HN 0.424 nan 8.280 nan 0.000 0.500 393 L N 3.629 124.743 121.223 -0.181 0.000 2.276 393 L HA 0.294 4.635 4.340 0.001 0.000 0.286 393 L C -0.756 176.082 176.870 -0.053 0.000 1.061 393 L CA -0.570 54.215 54.840 -0.090 0.000 0.807 393 L CB 0.467 42.489 42.059 -0.062 0.000 1.177 393 L HN 0.361 nan 8.230 nan 0.000 0.429 394 Y N 1.646 122.065 120.300 0.198 0.000 2.406 394 Y HA 0.371 4.921 4.550 0.001 0.000 0.340 394 Y C -0.073 176.013 175.900 0.309 0.000 0.975 394 Y CA -1.893 56.343 58.100 0.227 0.000 1.056 394 Y CB 1.794 40.470 38.460 0.359 0.000 1.210 394 Y HN 0.644 nan 8.280 nan 0.000 0.448 395 D N -1.326 119.230 120.400 0.260 0.000 2.723 395 D HA 0.465 5.106 4.640 0.001 0.000 0.247 395 D C -0.617 175.526 176.300 -0.262 0.000 1.134 395 D CA -1.152 52.934 54.000 0.143 0.000 1.099 395 D CB 1.008 41.869 40.800 0.102 0.000 1.287 395 D HN 0.243 nan 8.370 nan 0.000 0.634 396 S N -1.370 114.242 115.700 -0.147 0.000 3.625 396 S HA -0.160 4.311 4.470 0.001 0.000 0.426 396 S C -0.645 173.643 174.600 -0.520 0.000 0.884 396 S CA 0.184 58.226 58.200 -0.263 0.000 1.322 396 S CB -1.639 61.396 63.200 -0.275 0.000 0.905 396 S HN 0.433 nan 8.310 nan 0.000 0.586 397 F N -0.992 118.941 119.950 -0.028 0.000 2.859 397 F HA 0.438 4.966 4.527 0.001 0.000 0.324 397 F C 1.570 177.348 175.800 -0.037 0.000 1.158 397 F CA -0.054 57.925 58.000 -0.035 0.000 1.147 397 F CB -0.249 38.734 39.000 -0.027 0.000 1.137 397 F HN 0.461 nan 8.300 nan 0.000 0.516 398 A N -0.104 122.767 122.820 0.085 0.000 2.042 398 A HA -0.220 4.101 4.320 0.001 0.000 0.222 398 A C 1.364 178.969 177.584 0.036 0.000 1.167 398 A CA 1.198 53.261 52.037 0.043 0.000 0.649 398 A CB -0.539 18.466 19.000 0.009 0.000 0.809 398 A HN 0.464 nan 8.150 nan 0.000 0.457 399 E N -0.009 120.215 120.200 0.038 0.000 2.373 399 E HA 0.354 4.705 4.350 0.001 0.000 0.267 399 E C 0.366 176.990 176.600 0.040 0.000 1.032 399 E CA 0.167 56.584 56.400 0.028 0.000 0.889 399 E CB 0.742 30.453 29.700 0.017 0.000 0.984 399 E HN 0.198 nan 8.360 nan 0.000 0.425 400 A N 4.884 127.718 122.820 0.023 0.000 2.412 400 A HA 0.030 4.351 4.320 0.001 0.000 0.253 400 A C 0.442 178.035 177.584 0.016 0.000 1.334 400 A CA -0.082 51.966 52.037 0.019 0.000 0.929 400 A CB -0.173 18.836 19.000 0.014 0.000 0.983 400 A HN 0.653 nan 8.150 nan 0.000 0.508 401 E N -0.133 120.080 120.200 0.023 0.000 2.109 401 E HA 0.255 4.606 4.350 0.001 0.000 0.278 401 E C 0.366 176.974 176.600 0.014 0.000 0.954 401 E CA -0.243 56.166 56.400 0.016 0.000 0.779 401 E CB 0.869 30.577 29.700 0.013 0.000 1.093 401 E HN 0.325 nan 8.360 nan 0.000 0.401 402 T N 3.873 118.427 114.554 -0.001 0.000 2.643 402 T HA -0.154 4.197 4.350 0.001 0.000 0.264 402 T C 0.880 175.565 174.700 -0.025 0.000 1.045 402 T CA 1.330 63.419 62.100 -0.017 0.000 1.155 402 T CB -0.086 68.773 68.868 -0.015 0.000 0.863 402 T HN 0.492 nan 8.240 nan 0.000 0.420 403 D N 0.561 120.951 120.400 -0.016 0.000 2.133 403 D HA -0.087 4.554 4.640 0.001 0.000 0.195 403 D C 2.355 178.647 176.300 -0.013 0.000 0.997 403 D CA 1.006 54.993 54.000 -0.020 0.000 0.840 403 D CB -0.290 40.503 40.800 -0.011 0.000 0.947 403 D HN 0.111 nan 8.370 nan 0.000 0.452 404 R N 0.187 120.691 120.500 0.006 0.000 2.096 404 R HA -0.098 4.242 4.340 0.001 0.000 0.235 404 R C 2.154 178.497 176.300 0.072 0.000 1.127 404 R CA 0.573 56.691 56.100 0.029 0.000 0.968 404 R CB -0.620 29.703 30.300 0.039 0.000 0.861 404 R HN 0.182 nan 8.270 nan 0.000 0.440 405 L N -0.403 120.851 121.223 0.053 0.000 2.044 405 L HA -0.073 4.268 4.340 0.001 0.000 0.205 405 L C 1.689 178.493 176.870 -0.110 0.000 1.075 405 L CA 1.717 56.555 54.840 -0.003 0.000 0.747 405 L CB -0.590 41.416 42.059 -0.089 0.000 0.903 405 L HN 0.177 nan 8.230 nan 0.000 0.435 406 L N 0.027 121.166 121.223 -0.138 0.000 2.083 406 L HA -0.143 4.197 4.340 0.001 0.000 0.209 406 L C 2.714 179.458 176.870 -0.211 0.000 1.083 406 L CA 1.868 56.559 54.840 -0.248 0.000 0.752 406 L CB -1.806 40.146 42.059 -0.179 0.000 0.899 406 L HN 0.483 nan 8.230 nan 0.000 0.433 407 A N -0.526 122.245 122.820 -0.081 0.000 1.902 407 A HA -0.186 4.135 4.320 0.001 0.000 0.217 407 A C 2.297 179.898 177.584 0.028 0.000 1.181 407 A CA 1.236 53.258 52.037 -0.024 0.000 0.623 407 A CB -0.234 18.763 19.000 -0.005 0.000 0.818 407 A HN 0.288 nan 8.150 nan 0.000 0.443 408 K N -0.201 120.235 120.400 0.060 0.000 2.057 408 K HA 0.006 4.326 4.320 0.001 0.000 0.206 408 K C 1.962 178.667 176.600 0.176 0.000 1.050 408 K CA 0.981 57.370 56.287 0.171 0.000 0.935 408 K CB -0.529 32.201 32.500 0.384 0.000 0.715 408 K HN 0.504 nan 8.250 nan 0.000 0.439 409 L N 0.716 121.917 121.223 -0.037 0.000 2.017 409 L HA -0.184 4.157 4.340 0.001 0.000 0.208 409 L C 2.657 179.483 176.870 -0.073 0.000 1.073 409 L CA 1.354 56.102 54.840 -0.154 0.000 0.745 409 L CB -0.778 40.915 42.059 -0.611 0.000 0.894 409 L HN 0.151 nan 8.230 nan 0.000 0.432 410 A N -0.848 121.856 122.820 -0.193 0.000 1.978 410 A HA -0.294 4.027 4.320 0.001 0.000 0.220 410 A C 2.165 179.845 177.584 0.161 0.000 1.170 410 A CA 1.670 53.758 52.037 0.085 0.000 0.636 410 A CB -0.846 18.176 19.000 0.037 0.000 0.810 410 A HN 0.512 nan 8.150 nan 0.000 0.448 411 Y N -0.226 120.109 120.300 0.058 0.000 2.220 411 Y HA -0.108 4.443 4.550 0.001 0.000 0.291 411 Y C 2.304 178.258 175.900 0.089 0.000 1.129 411 Y CA 1.932 60.074 58.100 0.070 0.000 1.161 411 Y CB -0.272 38.228 38.460 0.065 0.000 0.997 411 Y HN 0.264 nan 8.280 nan 0.000 0.522 412 M N -0.650 119.076 119.600 0.211 0.000 2.149 412 M HA -0.233 4.248 4.480 0.001 0.000 0.261 412 M C 2.303 178.582 176.300 -0.035 0.000 1.064 412 M CA 1.395 56.759 55.300 0.108 0.000 1.102 412 M CB -0.255 32.472 32.600 0.212 0.000 1.369 412 M HN 0.110 nan 8.290 nan 0.000 0.408 413 R N 0.049 120.585 120.500 0.059 0.000 2.056 413 R HA -0.028 4.313 4.340 0.001 0.000 0.227 413 R C 2.233 178.488 176.300 -0.075 0.000 1.149 413 R CA 1.833 57.954 56.100 0.034 0.000 0.937 413 R CB -0.731 29.674 30.300 0.175 0.000 0.835 413 R HN 0.268 nan 8.270 nan 0.000 0.430 414 S N -0.440 115.209 115.700 -0.085 0.000 2.329 414 S HA -0.048 4.423 4.470 0.001 0.000 0.215 414 S C 1.944 176.389 174.600 -0.259 0.000 1.031 414 S CA 1.256 59.377 58.200 -0.131 0.000 0.985 414 S CB -0.689 62.467 63.200 -0.074 0.000 0.917 414 S HN 0.605 nan 8.310 nan 0.000 0.441 415 G N 1.603 110.088 108.800 -0.525 0.000 2.433 415 G HA2 -0.104 3.857 3.960 0.001 0.000 0.216 415 G HA3 -0.104 3.857 3.960 0.001 0.000 0.216 415 G C 1.154 175.758 174.900 -0.492 0.000 1.186 415 G CA 0.667 45.324 45.100 -0.739 0.000 0.779 415 G HN 0.445 nan 8.290 nan 0.000 0.543 416 L N 0.712 121.630 121.223 -0.509 0.000 2.592 416 L HA 0.307 4.648 4.340 0.001 0.000 0.227 416 L C 1.876 178.564 176.870 -0.304 0.000 1.127 416 L CA 0.267 54.853 54.840 -0.424 0.000 0.884 416 L CB -0.104 41.554 42.059 -0.668 0.000 1.065 416 L HN 0.343 nan 8.230 nan 0.000 0.457 417 G N 0.264 108.934 108.800 -0.217 0.000 2.305 417 G HA2 -0.294 3.667 3.960 0.001 0.000 0.287 417 G HA3 -0.294 3.667 3.960 0.001 0.000 0.287 417 G C 0.292 175.128 174.900 -0.108 0.000 1.036 417 G CA 0.041 45.059 45.100 -0.137 0.000 0.887 417 G HN 0.373 nan 8.290 nan 0.000 0.505 418 C N 0.522 119.761 119.300 -0.103 0.000 2.634 418 C HA 0.199 4.660 4.460 0.001 0.000 0.418 418 C C 1.764 176.714 174.990 -0.066 0.000 1.373 418 C CA 0.036 59.026 59.018 -0.045 0.000 1.756 418 C CB 0.367 28.109 27.740 0.003 0.000 2.589 418 C HN 0.594 nan 8.230 nan 0.000 0.602 419 D N 1.013 121.363 120.400 -0.084 0.000 2.183 419 D HA 0.027 4.668 4.640 0.001 0.000 0.205 419 D C 0.278 176.481 176.300 -0.162 0.000 0.962 419 D CA 1.295 55.212 54.000 -0.139 0.000 0.849 419 D CB 0.370 41.067 40.800 -0.172 0.000 0.978 419 D HN 0.363 nan 8.370 nan 0.000 0.488 420 V N 1.514 121.362 119.914 -0.111 0.000 2.709 420 V HA 0.400 4.521 4.120 0.001 0.000 0.308 420 V C -0.290 175.823 176.094 0.032 0.000 1.062 420 V CA -0.683 61.562 62.300 -0.091 0.000 0.901 420 V CB 2.843 34.593 31.823 -0.121 0.000 1.003 420 V HN -0.091 nan 8.190 nan 0.000 0.425 421 I N 5.070 125.675 120.570 0.059 0.000 2.466 421 I HA 0.511 4.682 4.170 0.001 0.000 0.289 421 I C -0.910 175.285 176.117 0.130 0.000 1.026 421 I CA -0.408 60.964 61.300 0.120 0.000 1.078 421 I CB 2.074 40.178 38.000 0.174 0.000 1.249 421 I HN 0.445 nan 8.210 nan 0.000 0.429 422 I N 6.836 127.487 120.570 0.135 0.000 2.339 422 I HA 0.259 4.429 4.170 0.001 0.000 0.290 422 I C -0.719 175.447 176.117 0.082 0.000 0.994 422 I CA -0.670 60.708 61.300 0.130 0.000 1.191 422 I CB 1.730 39.820 38.000 0.150 0.000 1.343 422 I HN 0.323 nan 8.210 nan 0.000 0.458 423 L N 7.271 128.531 121.223 0.062 0.000 2.264 423 L HA 0.472 4.813 4.340 0.001 0.000 0.287 423 L C -0.877 176.005 176.870 0.020 0.000 1.039 423 L CA 0.223 55.065 54.840 0.003 0.000 0.829 423 L CB 0.647 42.697 42.059 -0.014 0.000 1.211 423 L HN 0.421 nan 8.230 nan 0.000 0.427 424 D N 4.811 125.218 120.400 0.012 0.000 2.469 424 D HA 0.361 5.002 4.640 0.001 0.000 0.251 424 D C -0.816 175.462 176.300 -0.038 0.000 1.173 424 D CA -0.015 54.015 54.000 0.051 0.000 0.882 424 D CB 0.681 41.529 40.800 0.079 0.000 1.129 424 D HN 0.747 nan 8.370 nan 0.000 0.549 425 H N 1.484 120.525 119.070 -0.048 0.000 3.038 425 H HA 0.671 5.228 4.556 0.001 0.000 0.289 425 H C -0.956 174.313 175.328 -0.099 0.000 1.510 425 H CA -0.984 54.999 56.048 -0.110 0.000 1.227 425 H CB 1.430 31.048 29.762 -0.240 0.000 1.880 425 H HN 0.207 nan 8.280 nan 0.000 0.594 426 I N 0.592 121.281 120.570 0.199 0.000 2.722 426 I HA 0.251 4.422 4.170 0.001 0.000 0.295 426 I C -0.718 175.488 176.117 0.150 0.000 1.161 426 I CA -0.515 60.867 61.300 0.137 0.000 1.032 426 I CB 2.449 40.475 38.000 0.044 0.000 1.244 426 I HN 0.580 nan 8.210 nan 0.000 0.421 427 S N 4.809 120.602 115.700 0.156 0.000 2.566 427 S HA 0.693 5.164 4.470 0.001 0.000 0.298 427 S C -0.246 174.405 174.600 0.086 0.000 1.083 427 S CA -0.558 57.723 58.200 0.136 0.000 0.978 427 S CB 1.058 64.368 63.200 0.184 0.000 1.073 427 S HN 0.373 nan 8.310 nan 0.000 0.491 440 K N -0.035 120.372 120.400 0.012 0.000 2.276 440 K HA 0.232 4.553 4.320 0.001 0.000 0.198 440 K C 2.213 178.820 176.600 0.012 0.000 1.052 440 K CA 1.120 57.414 56.287 0.012 0.000 0.984 440 K CB 0.211 32.718 32.500 0.010 0.000 0.836 440 K HN 0.518 nan 8.250 nan 0.000 0.490 441 M N 2.081 121.688 119.600 0.011 0.000 2.151 441 M HA -0.233 4.248 4.480 0.001 0.000 0.256 441 M C 2.131 178.437 176.300 0.011 0.000 1.072 441 M CA 2.542 57.847 55.300 0.010 0.000 1.090 441 M CB -0.311 32.296 32.600 0.011 0.000 1.294 441 M HN 0.422 nan 8.290 nan 0.000 0.415 442 I N -2.836 117.742 120.570 0.015 0.000 2.233 442 I HA -0.186 3.985 4.170 0.001 0.000 0.243 442 I C 1.942 178.070 176.117 0.018 0.000 1.093 442 I CA 1.709 63.020 61.300 0.017 0.000 1.380 442 I CB -1.148 36.865 38.000 0.022 0.000 1.067 442 I HN 0.226 nan 8.210 nan 0.000 0.413 443 D N 1.715 122.125 120.400 0.017 0.000 2.103 443 D HA -0.289 4.352 4.640 0.001 0.000 0.190 443 D C 2.090 178.401 176.300 0.018 0.000 0.997 443 D CA 2.038 56.049 54.000 0.018 0.000 0.833 443 D CB -0.405 40.405 40.800 0.016 0.000 0.961 443 D HN 0.459 nan 8.370 nan 0.000 0.447 444 N N -0.567 118.142 118.700 0.015 0.000 2.166 444 N HA -0.162 4.579 4.740 0.001 0.000 0.186 444 N C 2.054 177.573 175.510 0.014 0.000 1.019 444 N CA 0.613 53.672 53.050 0.014 0.000 0.856 444 N CB -0.097 38.397 38.487 0.011 0.000 0.993 444 N HN 0.145 nan 8.380 nan 0.000 0.426 445 L N 1.131 122.360 121.223 0.011 0.000 2.027 445 L HA -0.074 4.267 4.340 0.001 0.000 0.206 445 L C 2.353 179.235 176.870 0.019 0.000 1.074 445 L CA 1.379 56.223 54.840 0.007 0.000 0.745 445 L CB -0.567 41.492 42.059 -0.000 0.000 0.898 445 L HN 0.172 nan 8.230 nan 0.000 0.433 446 M N -0.866 118.749 119.600 0.024 0.000 2.149 446 M HA -0.204 4.277 4.480 0.001 0.000 0.261 446 M C 2.412 178.736 176.300 0.041 0.000 1.064 446 M CA 2.205 57.525 55.300 0.034 0.000 1.102 446 M CB -1.607 31.011 32.600 0.031 0.000 1.369 446 M HN 0.509 nan 8.290 nan 0.000 0.408 447 T N -0.456 114.118 114.554 0.034 0.000 2.904 447 T HA -0.097 4.254 4.350 0.001 0.000 0.267 447 T C 1.910 176.639 174.700 0.047 0.000 1.059 447 T CA 1.250 63.372 62.100 0.037 0.000 1.137 447 T CB 0.200 69.085 68.868 0.029 0.000 0.879 447 T HN 0.336 nan 8.240 nan 0.000 0.467 448 K N 0.139 120.565 120.400 0.044 0.000 2.031 448 K HA 0.141 4.462 4.320 0.001 0.000 0.205 448 K C 2.297 178.956 176.600 0.098 0.000 1.049 448 K CA 0.986 57.304 56.287 0.052 0.000 0.939 448 K CB -0.217 32.295 32.500 0.019 0.000 0.717 448 K HN 0.316 nan 8.250 nan 0.000 0.438 449 L N 0.997 122.275 121.223 0.092 0.000 1.989 449 L HA -0.255 4.086 4.340 0.001 0.000 0.211 449 L C 2.499 179.478 176.870 0.182 0.000 1.071 449 L CA 1.353 56.288 54.840 0.159 0.000 0.749 449 L CB -0.465 41.657 42.059 0.105 0.000 0.890 449 L HN 0.112 nan 8.230 nan 0.000 0.431 450 K N 0.604 121.067 120.400 0.105 0.000 2.103 450 K HA -0.130 4.190 4.320 0.001 0.000 0.207 450 K C 1.866 178.506 176.600 0.066 0.000 1.048 450 K CA 1.638 57.967 56.287 0.071 0.000 0.930 450 K CB -0.772 31.759 32.500 0.051 0.000 0.716 450 K HN 0.258 nan 8.250 nan 0.000 0.444 451 G N -0.134 108.720 108.800 0.089 0.000 2.418 451 G HA2 -0.250 3.711 3.960 0.001 0.000 0.217 451 G HA3 -0.250 3.711 3.960 0.001 0.000 0.217 451 G C 1.470 176.438 174.900 0.114 0.000 1.158 451 G CA 0.788 45.939 45.100 0.084 0.000 0.771 451 G HN 0.423 nan 8.290 nan 0.000 0.545 452 F N 2.548 122.499 119.950 0.001 0.000 2.102 452 F HA 0.139 4.667 4.527 0.001 0.000 0.298 452 F C 2.666 178.462 175.800 -0.007 0.000 1.105 452 F CA 1.236 59.235 58.000 -0.001 0.000 1.239 452 F CB -0.490 38.510 39.000 -0.000 0.000 0.991 452 F HN 0.221 nan 8.300 nan 0.000 0.474 453 A N 0.585 123.237 122.820 -0.279 0.000 1.877 453 A HA -0.207 4.114 4.320 0.001 0.000 0.216 453 A C 2.364 179.806 177.584 -0.238 0.000 1.186 453 A CA 1.859 53.668 52.037 -0.381 0.000 0.620 453 A CB -0.939 17.961 19.000 -0.167 0.000 0.822 453 A HN 0.496 nan 8.150 nan 0.000 0.443 454 K N 0.254 120.585 120.400 -0.114 0.000 2.057 454 K HA -0.155 4.166 4.320 0.001 0.000 0.207 454 K C 2.276 178.830 176.600 -0.076 0.000 1.049 454 K CA 1.904 58.148 56.287 -0.072 0.000 0.931 454 K CB -0.190 32.296 32.500 -0.023 0.000 0.714 454 K HN 0.611 nan 8.250 nan 0.000 0.440 455 S N -0.473 115.186 115.700 -0.069 0.000 2.414 455 S HA -0.110 4.361 4.470 0.001 0.000 0.227 455 S C 2.061 176.612 174.600 -0.083 0.000 1.022 455 S CA 1.355 59.526 58.200 -0.048 0.000 0.958 455 S CB -0.485 62.715 63.200 -0.001 0.000 0.797 455 S HN 0.536 nan 8.310 nan 0.000 0.493 456 T N -2.499 111.957 114.554 -0.164 0.000 2.976 456 T HA 0.444 4.795 4.350 0.001 0.000 0.257 456 T C 1.805 176.391 174.700 -0.190 0.000 1.051 456 T CA 1.009 62.996 62.100 -0.189 0.000 1.141 456 T CB -0.722 67.957 68.868 -0.315 0.000 0.881 456 T HN 1.320 nan 8.240 nan 0.000 0.461 457 G N 0.700 109.367 108.800 -0.222 0.000 2.157 457 G HA2 -0.193 3.768 3.960 0.001 0.000 0.239 457 G HA3 -0.193 3.768 3.960 0.001 0.000 0.239 457 G C 0.178 174.947 174.900 -0.219 0.000 0.982 457 G CA 0.071 45.061 45.100 -0.185 0.000 0.650 457 G HN 0.874 nan 8.290 nan 0.000 0.527 458 V N 0.204 119.943 119.914 -0.293 0.000 3.185 458 V HA 0.581 4.702 4.120 0.001 0.000 0.305 458 V C 0.884 176.831 176.094 -0.245 0.000 1.090 458 V CA -0.052 62.086 62.300 -0.271 0.000 1.107 458 V CB 1.677 33.304 31.823 -0.326 0.000 1.061 458 V HN 0.516 nan 8.190 nan 0.000 0.480 459 V N 6.021 125.805 119.914 -0.216 0.000 2.364 459 V HA 0.358 4.478 4.120 0.001 0.000 0.272 459 V C -0.170 175.861 176.094 -0.105 0.000 1.036 459 V CA -0.375 61.809 62.300 -0.194 0.000 0.880 459 V CB 1.057 32.698 31.823 -0.304 0.000 0.991 459 V HN 0.662 nan 8.190 nan 0.000 0.460 460 L N 7.251 128.444 121.223 -0.049 0.000 2.298 460 L HA 0.619 4.960 4.340 0.001 0.000 0.284 460 L C -0.439 176.481 176.870 0.084 0.000 1.013 460 L CA 0.138 55.002 54.840 0.040 0.000 0.824 460 L CB 1.555 43.656 42.059 0.070 0.000 1.221 460 L HN 0.432 nan 8.230 nan 0.000 0.418 461 V N 6.010 126.000 119.914 0.126 0.000 2.398 461 V HA 0.532 4.653 4.120 0.001 0.000 0.286 461 V C -0.294 175.882 176.094 0.137 0.000 1.026 461 V CA -0.609 61.793 62.300 0.171 0.000 0.868 461 V CB 1.683 33.664 31.823 0.264 0.000 0.982 461 V HN 0.503 nan 8.190 nan 0.000 0.443 462 V N 6.329 126.314 119.914 0.118 0.000 2.495 462 V HA 0.521 4.642 4.120 0.001 0.000 0.298 462 V C -0.221 175.919 176.094 0.076 0.000 1.031 462 V CA -0.577 61.773 62.300 0.084 0.000 0.871 462 V CB 2.004 33.865 31.823 0.065 0.000 0.988 462 V HN 0.679 nan 8.190 nan 0.000 0.432 463 I N 4.228 124.833 120.570 0.058 0.000 2.321 463 I HA 0.422 4.593 4.170 0.001 0.000 0.291 463 I C -0.140 175.951 176.117 -0.042 0.000 0.998 463 I CA 0.027 61.340 61.300 0.021 0.000 1.227 463 I CB 1.159 39.174 38.000 0.024 0.000 1.368 463 I HN 0.693 nan 8.210 nan 0.000 0.466 464 C N 6.999 126.262 119.300 -0.061 0.000 2.455 464 C HA 0.517 4.978 4.460 0.001 0.000 0.320 464 C C -0.226 174.724 174.990 -0.067 0.000 1.226 464 C CA -0.547 58.430 59.018 -0.068 0.000 1.569 464 C CB 0.669 28.412 27.740 0.005 0.000 2.200 464 C HN 0.639 nan 8.230 nan 0.000 0.491 465 H N 4.582 123.624 119.070 -0.047 0.000 2.620 465 H HA 0.430 4.987 4.556 0.001 0.000 0.313 465 H C -0.365 174.936 175.328 -0.045 0.000 1.075 465 H CA 0.063 56.057 56.048 -0.089 0.000 1.397 465 H CB 0.930 30.604 29.762 -0.148 0.000 1.446 465 H HN 0.617 nan 8.280 nan 0.000 0.493 466 L N 4.191 125.474 121.223 0.100 0.000 2.283 466 L HA 0.327 4.668 4.340 0.001 0.000 0.281 466 L C 0.548 177.413 176.870 -0.009 0.000 1.033 466 L CA -0.287 54.572 54.840 0.031 0.000 0.848 466 L CB 0.737 42.803 42.059 0.012 0.000 1.226 466 L HN 0.395 nan 8.230 nan 0.000 0.429 485 D N 0.563 120.957 120.400 -0.010 0.000 2.104 485 D HA -0.072 4.569 4.640 0.001 0.000 0.194 485 D C 1.945 178.245 176.300 -0.001 0.000 0.994 485 D CA 1.044 55.042 54.000 -0.005 0.000 0.830 485 D CB -0.175 40.624 40.800 -0.002 0.000 0.959 485 D HN 0.168 nan 8.370 nan 0.000 0.452 486 L N 0.156 121.379 121.223 -0.000 0.000 2.275 486 L HA -0.006 4.335 4.340 0.001 0.000 0.215 486 L C 2.016 178.888 176.870 0.003 0.000 1.119 486 L CA 0.987 55.828 54.840 0.002 0.000 0.790 486 L CB -0.661 41.400 42.059 0.002 0.000 0.919 486 L HN -0.131 nan 8.230 nan 0.000 0.443 487 R N -0.062 120.438 120.500 -0.000 0.000 2.332 487 R HA -0.116 4.225 4.340 0.001 0.000 0.239 487 R C 1.595 177.898 176.300 0.006 0.000 1.160 487 R CA 1.019 57.119 56.100 0.000 0.000 1.020 487 R CB -0.723 29.573 30.300 -0.006 0.000 0.859 487 R HN 0.501 nan 8.270 nan 0.000 0.478 488 G N -2.216 106.589 108.800 0.008 0.000 3.329 488 G HA2 0.379 4.340 3.960 0.001 0.000 0.180 488 G HA3 0.379 4.340 3.960 0.001 0.000 0.180 488 G C -0.532 174.377 174.900 0.015 0.000 1.640 488 G CA 0.053 45.161 45.100 0.014 0.000 1.018 488 G HN 0.214 nan 8.290 nan 0.000 0.581 489 S N -3.266 112.443 115.700 0.016 0.000 2.611 489 S HA 0.513 4.984 4.470 0.001 0.000 0.268 489 S C 1.062 175.672 174.600 0.016 0.000 1.156 489 S CA 0.553 58.763 58.200 0.016 0.000 0.817 489 S CB 0.815 64.026 63.200 0.018 0.000 1.122 489 S HN 1.123 nan 8.310 nan 0.000 0.466 490 G N 2.213 111.023 108.800 0.015 0.000 2.940 490 G HA2 -0.213 3.748 3.960 0.001 0.000 0.215 490 G HA3 -0.213 3.748 3.960 0.001 0.000 0.215 490 G C 1.668 176.579 174.900 0.018 0.000 1.322 490 G CA 1.806 46.916 45.100 0.016 0.000 0.781 490 G HN 1.409 nan 8.290 nan 0.000 0.728 491 A N -0.043 122.789 122.820 0.020 0.000 1.927 491 A HA -0.074 4.247 4.320 0.001 0.000 0.220 491 A C 2.582 180.182 177.584 0.025 0.000 1.185 491 A CA 1.955 54.006 52.037 0.023 0.000 0.639 491 A CB -0.541 18.473 19.000 0.023 0.000 0.820 491 A HN 0.457 nan 8.150 nan 0.000 0.451 492 L N -1.312 119.926 121.223 0.024 0.000 1.990 492 L HA -0.282 4.059 4.340 0.001 0.000 0.213 492 L C 2.866 179.752 176.870 0.026 0.000 1.072 492 L CA 2.246 57.102 54.840 0.026 0.000 0.755 492 L CB -0.406 41.667 42.059 0.024 0.000 0.889 492 L HN 0.581 nan 8.230 nan 0.000 0.432 493 R N -0.265 120.249 120.500 0.022 0.000 2.075 493 R HA -0.148 4.193 4.340 0.001 0.000 0.226 493 R C 2.262 178.577 176.300 0.024 0.000 1.114 493 R CA 1.410 57.523 56.100 0.021 0.000 0.972 493 R CB -0.420 29.890 30.300 0.016 0.000 0.869 493 R HN 0.330 nan 8.270 nan 0.000 0.437 494 Q N 0.037 119.851 119.800 0.023 0.000 1.993 494 Q HA -0.151 4.190 4.340 0.001 0.000 0.202 494 Q C 1.746 177.764 176.000 0.029 0.000 0.984 494 Q CA 1.972 57.790 55.803 0.024 0.000 0.837 494 Q CB -0.061 28.689 28.738 0.021 0.000 0.902 494 Q HN 0.382 nan 8.270 nan 0.000 0.423 495 L N 0.545 121.787 121.223 0.031 0.000 2.156 495 L HA 0.009 4.350 4.340 0.001 0.000 0.208 495 L C 1.186 178.081 176.870 0.041 0.000 1.095 495 L CA 0.688 55.549 54.840 0.035 0.000 0.770 495 L CB -0.414 41.667 42.059 0.037 0.000 0.914 495 L HN -0.070 nan 8.230 nan 0.000 0.439 496 S N 0.497 116.222 115.700 0.042 0.000 2.537 496 S HA -0.055 4.416 4.470 0.001 0.000 0.286 496 S C 0.955 175.586 174.600 0.052 0.000 1.299 496 S CA -0.261 57.968 58.200 0.048 0.000 1.067 496 S CB 0.429 63.657 63.200 0.046 0.000 0.864 496 S HN 0.275 nan 8.310 nan 0.000 0.494 497 D N 1.801 122.237 120.400 0.061 0.000 2.162 497 D HA 0.003 4.644 4.640 0.001 0.000 0.205 497 D C 0.148 176.498 176.300 0.082 0.000 0.964 497 D CA 1.095 55.138 54.000 0.071 0.000 0.847 497 D CB 0.347 41.190 40.800 0.071 0.000 0.988 497 D HN 0.399 nan 8.370 nan 0.000 0.480 498 T N 0.875 115.481 114.554 0.086 0.000 2.881 498 T HA 0.512 4.863 4.350 0.001 0.000 0.290 498 T C -0.274 174.464 174.700 0.065 0.000 1.000 498 T CA -0.480 61.671 62.100 0.085 0.000 0.978 498 T CB 2.177 71.120 68.868 0.124 0.000 0.997 498 T HN -0.123 nan 8.240 nan 0.000 0.443 499 I N 3.983 124.572 120.570 0.032 0.000 2.418 499 I HA 0.510 4.681 4.170 0.001 0.000 0.287 499 I C -0.678 175.419 176.117 -0.034 0.000 1.008 499 I CA -0.798 60.507 61.300 0.009 0.000 1.104 499 I CB 1.640 39.644 38.000 0.007 0.000 1.264 499 I HN 0.443 nan 8.210 nan 0.000 0.438 500 I N 5.380 125.914 120.570 -0.060 0.000 2.404 500 I HA 0.651 4.822 4.170 0.001 0.000 0.293 500 I C 0.010 176.033 176.117 -0.157 0.000 0.992 500 I CA -0.435 60.780 61.300 -0.143 0.000 1.149 500 I CB 1.969 39.840 38.000 -0.215 0.000 1.315 500 I HN 0.622 nan 8.210 nan 0.000 0.446 501 A N 7.547 130.261 122.820 -0.177 0.000 2.343 501 A HA 0.825 5.146 4.320 0.001 0.000 0.316 501 A C -0.900 176.556 177.584 -0.214 0.000 1.104 501 A CA -0.538 51.403 52.037 -0.161 0.000 0.768 501 A CB 1.015 19.951 19.000 -0.107 0.000 1.213 501 A HN 0.662 nan 8.150 nan 0.000 0.456 502 L N 1.968 123.065 121.223 -0.210 0.000 2.309 502 L HA 0.543 4.884 4.340 0.001 0.000 0.282 502 L C -0.127 176.657 176.870 -0.144 0.000 1.036 502 L CA -0.342 54.368 54.840 -0.217 0.000 0.806 502 L CB 1.491 43.409 42.059 -0.235 0.000 1.220 502 L HN 0.749 nan 8.230 nan 0.000 0.429 503 E N 3.125 123.246 120.200 -0.131 0.000 2.266 503 E HA 0.622 4.973 4.350 0.001 0.000 0.268 503 E C -1.088 175.473 176.600 -0.064 0.000 0.879 503 E CA -0.978 55.368 56.400 -0.089 0.000 0.762 503 E CB 3.237 32.889 29.700 -0.079 0.000 1.199 503 E HN 0.385 nan 8.360 nan 0.000 0.422 504 R N 2.197 122.666 120.500 -0.051 0.000 2.515 504 R HA 0.222 4.563 4.340 0.001 0.000 0.291 504 R C -0.059 176.221 176.300 -0.034 0.000 1.046 504 R CA -0.106 55.970 56.100 -0.039 0.000 0.914 504 R CB 0.518 30.786 30.300 -0.053 0.000 1.191 504 R HN 0.859 nan 8.270 nan 0.000 0.435 505 N N 0.997 119.682 118.700 -0.025 0.000 2.743 505 N HA -0.354 4.387 4.740 0.001 0.000 0.237 505 N C -0.637 174.861 175.510 -0.022 0.000 1.049 505 N CA 1.996 55.030 53.050 -0.027 0.000 1.006 505 N CB -0.166 38.302 38.487 -0.031 0.000 1.135 505 N HN 0.682 nan 8.380 nan 0.000 0.605 514 V N 5.676 125.646 119.914 0.094 0.000 2.448 514 V HA 0.675 4.796 4.120 0.001 0.000 0.295 514 V C -0.989 175.102 176.094 -0.004 0.000 1.025 514 V CA -0.661 61.658 62.300 0.032 0.000 0.859 514 V CB 1.770 33.597 31.823 0.005 0.000 0.988 514 V HN 0.767 nan 8.190 nan 0.000 0.431 515 L N 8.156 129.314 121.223 -0.108 0.000 2.290 515 L HA 0.580 4.921 4.340 0.001 0.000 0.284 515 L C -0.479 176.192 176.870 -0.332 0.000 1.078 515 L CA 0.415 55.018 54.840 -0.395 0.000 0.815 515 L CB 1.411 43.273 42.059 -0.328 0.000 1.162 515 L HN 0.489 nan 8.230 nan 0.000 0.435 516 V N 6.680 126.366 119.914 -0.379 0.000 2.318 516 V HA 0.459 4.580 4.120 0.001 0.000 0.271 516 V C 0.290 176.227 176.094 -0.261 0.000 1.030 516 V CA -0.479 61.640 62.300 -0.301 0.000 0.844 516 V CB 0.676 32.345 31.823 -0.257 0.000 1.015 516 V HN 0.809 nan 8.190 nan 0.000 0.460 517 R N 5.130 125.495 120.500 -0.224 0.000 2.338 517 R HA 0.511 4.852 4.340 0.001 0.000 0.317 517 R C -0.805 175.413 176.300 -0.137 0.000 0.968 517 R CA -0.782 55.221 56.100 -0.161 0.000 0.849 517 R CB 1.085 31.306 30.300 -0.132 0.000 1.128 517 R HN 0.511 nan 8.270 nan 0.000 0.448 518 I N 7.728 128.238 120.570 -0.101 0.000 2.241 518 I HA 0.025 4.196 4.170 0.001 0.000 0.294 518 I C 1.168 177.258 176.117 -0.045 0.000 1.145 518 I CA 0.105 61.361 61.300 -0.074 0.000 1.261 518 I CB 0.706 38.676 38.000 -0.049 0.000 1.475 518 I HN 0.807 nan 8.210 nan 0.000 0.533 519 L N 4.294 125.490 121.223 -0.045 0.000 2.275 519 L HA -0.095 4.246 4.340 0.001 0.000 0.215 519 L C 0.774 177.640 176.870 -0.007 0.000 1.119 519 L CA 1.026 55.850 54.840 -0.026 0.000 0.790 519 L CB -0.239 41.804 42.059 -0.027 0.000 0.919 519 L HN 0.535 nan 8.230 nan 0.000 0.443 520 K N -0.926 119.475 120.400 0.001 0.000 2.600 520 K HA 0.273 4.594 4.320 0.001 0.000 0.262 520 K C -1.856 174.768 176.600 0.040 0.000 0.935 520 K CA -0.603 55.696 56.287 0.021 0.000 0.866 520 K CB 1.478 33.991 32.500 0.022 0.000 1.354 520 K HN -0.174 nan 8.250 nan 0.000 0.419 521 C N 5.682 125.017 119.300 0.058 0.000 3.171 521 C HA 0.460 4.921 4.460 0.001 0.000 0.336 521 C C 1.207 176.264 174.990 0.112 0.000 1.035 521 C CA -0.585 58.491 59.018 0.096 0.000 1.361 521 C CB 0.100 27.905 27.740 0.109 0.000 1.804 521 C HN 1.146 nan 8.230 nan 0.000 0.535 522 R N 1.720 122.289 120.500 0.115 0.000 2.097 522 R HA -0.151 4.190 4.340 0.001 0.000 0.236 522 R C 1.773 178.149 176.300 0.126 0.000 1.135 522 R CA 2.693 58.856 56.100 0.104 0.000 0.934 522 R CB -0.426 29.937 30.300 0.105 0.000 0.846 522 R HN 0.806 nan 8.270 nan 0.000 0.431 523 F N 0.010 119.978 119.950 0.030 0.000 2.087 523 F HA -0.302 4.226 4.527 0.001 0.000 0.299 523 F C 2.354 178.172 175.800 0.030 0.000 1.100 523 F CA 2.323 60.341 58.000 0.029 0.000 1.226 523 F CB -0.475 38.545 39.000 0.033 0.000 0.983 523 F HN 0.029 nan 8.300 nan 0.000 0.479 524 T N -1.481 113.223 114.554 0.250 0.000 3.033 524 T HA 0.228 4.579 4.350 0.001 0.000 0.248 524 T C 1.519 176.248 174.700 0.048 0.000 1.040 524 T CA 1.120 63.303 62.100 0.138 0.000 1.133 524 T CB -0.448 68.566 68.868 0.242 0.000 0.895 524 T HN 0.610 nan 8.240 nan 0.000 0.465 525 G N 1.540 110.376 108.800 0.059 0.000 2.245 525 G HA2 -0.239 3.722 3.960 0.001 0.000 0.264 525 G HA3 -0.239 3.722 3.960 0.001 0.000 0.264 525 G C 0.094 175.014 174.900 0.034 0.000 0.985 525 G CA 0.438 45.557 45.100 0.032 0.000 0.625 525 G HN 0.585 nan 8.290 nan 0.000 0.536 526 D N 1.442 121.871 120.400 0.048 0.000 2.349 526 D HA 0.505 5.146 4.640 0.001 0.000 0.266 526 D C 0.661 176.981 176.300 0.034 0.000 1.293 526 D CA 1.025 55.050 54.000 0.041 0.000 0.926 526 D CB 0.535 41.368 40.800 0.056 0.000 1.090 526 D HN 0.170 nan 8.370 nan 0.000 0.502 527 T N 1.321 115.887 114.554 0.020 0.000 2.919 527 T HA 0.775 5.126 4.350 0.001 0.000 0.282 527 T C 0.015 174.714 174.700 -0.001 0.000 1.020 527 T CA 0.519 62.624 62.100 0.008 0.000 0.994 527 T CB 0.941 69.813 68.868 0.006 0.000 1.180 527 T HN 0.666 nan 8.240 nan 0.000 0.566 528 G N 0.421 109.213 108.800 -0.013 0.000 2.483 528 G HA2 -0.010 3.951 3.960 0.001 0.000 0.521 528 G HA3 -0.010 3.951 3.960 0.001 0.000 0.521 528 G C -0.643 174.232 174.900 -0.041 0.000 1.278 528 G CA -0.411 44.677 45.100 -0.019 0.000 0.965 528 G HN 1.136 nan 8.290 nan 0.000 0.504 529 I N -1.353 119.189 120.570 -0.046 0.000 2.352 529 I HA 0.637 4.808 4.170 0.001 0.000 0.290 529 I C 1.211 177.286 176.117 -0.070 0.000 1.036 529 I CA -0.058 61.188 61.300 -0.089 0.000 1.336 529 I CB 1.065 38.993 38.000 -0.119 0.000 1.407 529 I HN 1.026 nan 8.210 nan 0.000 0.497 530 A N 5.111 127.877 122.820 -0.089 0.000 1.968 530 A HA 0.502 4.822 4.320 0.001 0.000 0.217 530 A C 1.201 178.774 177.584 -0.019 0.000 1.169 530 A CA 1.090 53.101 52.037 -0.044 0.000 0.638 530 A CB -0.415 18.554 19.000 -0.051 0.000 0.812 530 A HN 1.190 nan 8.150 nan 0.000 0.446 531 G N -3.089 105.661 108.800 -0.084 0.000 2.345 531 G HA2 0.406 4.367 3.960 0.001 0.000 0.285 531 G HA3 0.406 4.367 3.960 0.001 0.000 0.285 531 G C -1.563 173.245 174.900 -0.153 0.000 1.297 531 G CA -0.666 44.449 45.100 0.024 0.000 0.875 531 G HN 0.176 nan 8.290 nan 0.000 0.506 532 Y N -0.510 119.846 120.300 0.094 0.000 2.536 532 Y HA 0.848 5.399 4.550 0.002 0.000 0.347 532 Y C 0.685 176.639 175.900 0.090 0.000 1.000 532 Y CA -0.765 57.396 58.100 0.101 0.000 1.051 532 Y CB 2.336 40.901 38.460 0.175 0.000 1.259 532 Y HN 0.530 nan 8.280 nan 0.000 0.468 533 M N 1.291 121.028 119.600 0.229 0.000 2.591 533 M HA 0.417 4.898 4.480 0.001 0.000 0.306 533 M C -1.366 175.040 176.300 0.176 0.000 1.190 533 M CA -0.776 54.635 55.300 0.186 0.000 0.889 533 M CB 2.874 35.578 32.600 0.172 0.000 1.728 533 M HN 0.643 nan 8.290 nan 0.000 0.458 534 E N 1.248 121.544 120.200 0.160 0.000 2.182 534 E HA 0.268 4.619 4.350 0.001 0.000 0.258 534 E C -1.900 174.802 176.600 0.169 0.000 0.879 534 E CA -0.502 55.983 56.400 0.143 0.000 0.754 534 E CB 1.342 31.100 29.700 0.097 0.000 1.162 534 E HN 0.557 nan 8.360 nan 0.000 0.419 535 Y N 4.197 124.538 120.300 0.068 0.000 2.465 535 Y HA 0.090 4.641 4.550 0.002 0.000 0.331 535 Y C -0.134 175.807 175.900 0.070 0.000 1.102 535 Y CA 0.288 58.431 58.100 0.072 0.000 1.358 535 Y CB 0.530 39.019 38.460 0.048 0.000 1.213 535 Y HN 0.549 nan 8.280 nan 0.000 0.525 536 N N 5.667 124.081 118.700 -0.476 0.000 2.469 536 N HA 0.071 4.812 4.740 0.001 0.000 0.239 536 N C 0.650 175.890 175.510 -0.449 0.000 1.053 536 N CA -0.453 52.411 53.050 -0.310 0.000 0.937 536 N CB 0.493 38.874 38.487 -0.177 0.000 1.163 536 N HN 0.743 nan 8.380 nan 0.000 0.509 537 K N 2.099 122.440 120.400 -0.099 0.000 2.442 537 K HA -0.090 4.230 4.320 0.001 0.000 0.198 537 K C 0.416 177.034 176.600 0.030 0.000 1.044 537 K CA 1.002 57.339 56.287 0.083 0.000 0.948 537 K CB 0.267 32.872 32.500 0.175 0.000 0.762 537 K HN 0.498 nan 8.250 nan 0.000 0.472 538 E N 0.902 121.089 120.200 -0.021 0.000 2.216 538 E HA -0.048 4.303 4.350 0.001 0.000 0.192 538 E C 1.933 178.535 176.600 0.004 0.000 0.973 538 E CA 1.626 58.029 56.400 0.005 0.000 0.851 538 E CB 0.382 30.085 29.700 0.006 0.000 0.804 538 E HN 0.605 nan 8.360 nan 0.000 0.477 539 T N -3.296 111.244 114.554 -0.025 0.000 3.015 539 T HA 0.285 4.636 4.350 0.001 0.000 0.250 539 T C 1.579 176.321 174.700 0.071 0.000 1.057 539 T CA 0.819 62.950 62.100 0.052 0.000 1.066 539 T CB 0.576 69.489 68.868 0.075 0.000 0.959 539 T HN 0.205 nan 8.240 nan 0.000 0.488 540 G N 0.477 109.186 108.800 -0.153 0.000 2.159 540 G HA2 -0.222 3.739 3.960 0.001 0.000 0.256 540 G HA3 -0.222 3.739 3.960 0.001 0.000 0.256 540 G C -0.199 174.509 174.900 -0.321 0.000 0.977 540 G CA -0.102 44.850 45.100 -0.247 0.000 0.652 540 G HN 0.568 nan 8.290 nan 0.000 0.531 541 W N 0.060 121.149 121.300 -0.351 0.000 2.376 541 W HA 0.706 5.367 4.660 0.002 0.000 0.322 541 W C 0.722 177.119 176.519 -0.204 0.000 1.160 541 W CA -0.801 56.424 57.345 -0.200 0.000 1.218 541 W CB 0.762 30.134 29.460 -0.147 0.000 1.205 541 W HN 0.046 nan 8.180 nan 0.000 0.559 542 L N 3.969 125.309 121.223 0.195 0.000 2.281 542 L HA 0.223 4.564 4.340 0.001 0.000 0.285 542 L C 0.220 177.232 176.870 0.237 0.000 1.074 542 L CA -0.138 54.843 54.840 0.236 0.000 0.817 542 L CB 0.328 42.560 42.059 0.288 0.000 1.168 542 L HN 0.412 nan 8.230 nan 0.000 0.434 543 E N 5.394 125.697 120.200 0.171 0.000 2.222 543 E HA 0.429 4.780 4.350 0.001 0.000 0.267 543 E C -2.428 174.251 176.600 0.132 0.000 0.963 543 E CA -2.140 54.340 56.400 0.133 0.000 0.837 543 E CB 1.155 30.898 29.700 0.072 0.000 1.183 543 E HN 0.308 nan 8.360 nan 0.000 0.403 544 P HA -0.002 nan 4.420 nan 0.000 0.275 544 P C -0.690 176.676 177.300 0.110 0.000 1.227 544 P CA -0.074 63.097 63.100 0.119 0.000 0.781 544 P CB 1.240 32.997 31.700 0.096 0.000 0.906 545 S N 0.820 116.604 115.700 0.141 0.000 2.664 545 S HA 0.429 4.900 4.470 0.001 0.000 0.304 545 S C 0.577 175.248 174.600 0.119 0.000 1.099 545 S CA -0.555 57.725 58.200 0.133 0.000 1.003 545 S CB 0.632 63.938 63.200 0.178 0.000 1.092 545 S HN 0.311 nan 8.310 nan 0.000 0.525 546 S N 1.782 117.537 115.700 0.091 0.000 2.574 546 S HA 0.205 4.676 4.470 0.001 0.000 0.242 546 S C -0.074 174.565 174.600 0.065 0.000 0.982 546 S CA -0.429 57.810 58.200 0.064 0.000 0.977 546 S CB -0.435 62.791 63.200 0.042 0.000 0.814 546 S HN 0.663 nan 8.310 nan 0.000 0.464 547 Y N 0.000 120.230 120.300 -0.117 0.000 2.660 547 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 547 Y CA 0.000 57.935 58.100 -0.275 0.000 1.940 547 Y CB 0.000 38.057 38.460 -0.671 0.000 1.050 547 Y HN 0.000 nan 8.280 nan 0.000 0.758