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 1o70_1_A DATA FIRST_RESID 328 DATA SEQUENCE AENGALRKFY EVIMDNGGAV LDDINSLTEV TILAPSNEAW NSSNINNVLR DATA SEQUENCE DRNKMRQILN MHIIKDRLNV DKIRQKNANL IAQVPTVNNN TFLYFNVRGE DATA SEQUENCE GSDTVITVEG GGVNATVIQA DVAQTNGYVH IIDHVLGVPY TTVLGKLESD DATA SEQUENCE PMMSDTYKMG KFSHFNDQLN NTQRRFTYFV PRDKGWQKTE LDYPSAHKKL DATA SEQUENCE FMADFSYHSK SILERHLAIS DKEYTMKDLV KFSQESGSVI LPTFRDSLSI DATA SEQUENCE RVEEEAGRYV IIWNYKKINV YRPDVECTNG IIHVIDYPLL EEKDVVV 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 328 A HA 0.000 nan 4.320 nan 0.000 0.244 328 A C 0.000 177.597 177.584 0.021 0.000 1.274 328 A CA 0.000 52.049 52.037 0.020 0.000 0.836 328 A CB 0.000 19.016 19.000 0.027 0.000 0.831 329 E N -1.142 119.071 120.200 0.021 0.000 4.179 329 E HA -0.431 3.919 4.350 -0.000 0.000 0.195 329 E C 1.307 177.918 176.600 0.019 0.000 1.268 329 E CA 1.953 58.362 56.400 0.015 0.000 2.263 329 E CB -1.660 28.049 29.700 0.015 0.000 1.863 329 E HN 0.501 nan 8.360 nan 0.000 0.334 330 N N 0.228 118.941 118.700 0.023 0.000 2.007 330 N HA -0.130 4.610 4.740 -0.000 0.000 0.197 330 N C 1.710 177.239 175.510 0.031 0.000 1.050 330 N CA 2.040 55.107 53.050 0.028 0.000 0.856 330 N CB -1.047 37.454 38.487 0.024 0.000 1.050 330 N HN 0.482 nan 8.380 nan 0.000 0.423 331 G N 0.359 109.176 108.800 0.029 0.000 2.418 331 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.217 331 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.217 331 G C 1.663 176.589 174.900 0.044 0.000 1.158 331 G CA 1.306 46.426 45.100 0.032 0.000 0.771 331 G HN 0.490 nan 8.290 nan 0.000 0.545 332 A N 0.716 123.568 122.820 0.053 0.000 1.851 332 A HA 0.049 4.369 4.320 -0.000 0.000 0.216 332 A C 2.437 180.053 177.584 0.054 0.000 1.195 332 A CA 1.369 53.456 52.037 0.084 0.000 0.622 332 A CB -0.637 18.403 19.000 0.067 0.000 0.831 332 A HN 0.327 nan 8.150 nan 0.000 0.444 333 L N -0.307 120.911 121.223 -0.009 0.000 2.042 333 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 333 L C 2.958 179.782 176.870 -0.076 0.000 1.076 333 L CA 2.084 56.861 54.840 -0.105 0.000 0.749 333 L CB -0.467 41.554 42.059 -0.064 0.000 0.893 333 L HN 0.652 nan 8.230 nan 0.000 0.432 334 R N 0.021 120.550 120.500 0.048 0.000 2.092 334 R HA -0.215 4.125 4.340 -0.000 0.000 0.231 334 R C 2.147 178.467 176.300 0.033 0.000 1.119 334 R CA 1.463 57.628 56.100 0.110 0.000 0.970 334 R CB -0.406 29.941 30.300 0.078 0.000 0.864 334 R HN 0.035 nan 8.270 nan 0.000 0.440 335 K N 0.669 121.051 120.400 -0.030 0.000 2.057 335 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 335 K C 1.683 178.124 176.600 -0.266 0.000 1.050 335 K CA 1.355 57.544 56.287 -0.162 0.000 0.935 335 K CB -0.525 31.884 32.500 -0.153 0.000 0.715 335 K HN 0.259 nan 8.250 nan 0.000 0.439 336 F N 0.195 119.978 119.950 -0.277 0.000 2.095 336 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 336 F C 1.604 177.260 175.800 -0.239 0.000 1.104 336 F CA 1.774 59.616 58.000 -0.263 0.000 1.232 336 F CB -0.400 38.429 39.000 -0.286 0.000 0.987 336 F HN 0.126 nan 8.300 nan 0.000 0.475 337 Y N -0.060 120.264 120.300 0.040 0.000 2.314 337 Y HA -0.160 4.390 4.550 -0.000 0.000 0.293 337 Y C 2.487 178.295 175.900 -0.154 0.000 1.129 337 Y CA 0.994 59.064 58.100 -0.050 0.000 1.201 337 Y CB -0.429 38.055 38.460 0.040 0.000 0.999 337 Y HN 0.125 nan 8.280 nan 0.000 0.541 338 E N -0.074 120.104 120.200 -0.036 0.000 2.077 338 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 338 E C 2.223 178.690 176.600 -0.221 0.000 0.989 338 E CA 1.430 57.760 56.400 -0.117 0.000 0.800 338 E CB -0.157 29.456 29.700 -0.145 0.000 0.746 338 E HN 0.200 nan 8.360 nan 0.000 0.452 339 V N 1.483 121.160 119.914 -0.395 0.000 2.392 339 V HA -0.274 3.846 4.120 -0.000 0.000 0.249 339 V C 2.201 178.105 176.094 -0.317 0.000 1.059 339 V CA 1.518 63.533 62.300 -0.475 0.000 1.051 339 V CB -0.396 30.923 31.823 -0.840 0.000 0.658 339 V HN 0.305 nan 8.190 nan 0.000 0.455 340 I N -0.877 119.511 120.570 -0.303 0.000 2.286 340 I HA -0.305 3.865 4.170 -0.000 0.000 0.248 340 I C 2.468 178.523 176.117 -0.102 0.000 1.115 340 I CA 1.720 62.908 61.300 -0.187 0.000 1.392 340 I CB -0.292 37.641 38.000 -0.112 0.000 1.065 340 I HN 0.301 nan 8.210 nan 0.000 0.418 341 M N 0.153 119.700 119.600 -0.088 0.000 2.086 341 M HA -0.221 4.259 4.480 -0.000 0.000 0.261 341 M C 1.766 178.025 176.300 -0.069 0.000 1.067 341 M CA 1.725 56.987 55.300 -0.063 0.000 1.116 341 M CB -0.504 32.063 32.600 -0.054 0.000 1.348 341 M HN 0.171 nan 8.290 nan 0.000 0.407 342 D N 0.541 120.885 120.400 -0.093 0.000 2.221 342 D HA -0.098 4.542 4.640 -0.000 0.000 0.204 342 D C 0.226 176.488 176.300 -0.063 0.000 0.982 342 D CA 1.130 55.082 54.000 -0.081 0.000 0.857 342 D CB -0.514 40.224 40.800 -0.104 0.000 0.934 342 D HN 0.445 nan 8.370 nan 0.000 0.475 343 N N -0.590 118.069 118.700 -0.068 0.000 2.699 343 N HA 0.398 5.138 4.740 -0.000 0.000 0.317 343 N C 0.759 176.252 175.510 -0.029 0.000 1.661 343 N CA 0.145 53.169 53.050 -0.044 0.000 0.979 343 N CB 1.525 39.987 38.487 -0.042 0.000 1.329 343 N HN 0.102 nan 8.380 nan 0.000 0.497 344 G N 0.060 108.845 108.800 -0.025 0.000 3.700 344 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.211 344 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.211 344 G C 0.745 175.637 174.900 -0.014 0.000 1.777 344 G CA -0.102 44.990 45.100 -0.014 0.000 1.460 344 G HN 0.964 nan 8.290 nan 0.000 0.615 345 G N -0.238 108.555 108.800 -0.013 0.000 2.231 345 G HA2 0.238 4.198 3.960 -0.000 0.000 0.206 345 G HA3 0.238 4.198 3.960 -0.000 0.000 0.206 345 G C 1.774 176.678 174.900 0.007 0.000 0.996 345 G CA 1.377 46.471 45.100 -0.008 0.000 0.645 345 G HN 2.175 nan 8.290 nan 0.000 0.498 346 A N 0.427 123.254 122.820 0.011 0.000 1.978 346 A HA 0.235 4.555 4.320 -0.000 0.000 0.220 346 A C 2.576 180.182 177.584 0.037 0.000 1.170 346 A CA 2.651 54.701 52.037 0.022 0.000 0.636 346 A CB -0.485 18.529 19.000 0.023 0.000 0.810 346 A HN 1.113 nan 8.150 nan 0.000 0.448 347 V N 0.136 120.073 119.914 0.038 0.000 2.287 347 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 347 V C 2.457 178.604 176.094 0.088 0.000 1.053 347 V CA 1.802 64.141 62.300 0.065 0.000 1.027 347 V CB -0.741 31.110 31.823 0.046 0.000 0.646 347 V HN 0.644 nan 8.190 nan 0.000 0.447 348 L N 0.146 121.412 121.223 0.071 0.000 2.127 348 L HA -0.197 4.143 4.340 -0.000 0.000 0.211 348 L C 2.227 179.132 176.870 0.058 0.000 1.089 348 L CA 2.156 57.041 54.840 0.075 0.000 0.757 348 L CB -1.103 40.972 42.059 0.028 0.000 0.899 348 L HN 0.423 nan 8.230 nan 0.000 0.434 349 D N 0.009 120.436 120.400 0.044 0.000 2.097 349 D HA -0.176 4.464 4.640 -0.000 0.000 0.197 349 D C 1.742 178.072 176.300 0.050 0.000 0.984 349 D CA 1.272 55.295 54.000 0.038 0.000 0.826 349 D CB -0.005 40.812 40.800 0.029 0.000 0.973 349 D HN 0.399 nan 8.370 nan 0.000 0.460 350 D N 0.619 121.057 120.400 0.063 0.000 2.144 350 D HA -0.078 4.562 4.640 -0.000 0.000 0.199 350 D C 2.371 178.722 176.300 0.085 0.000 0.984 350 D CA 0.340 54.383 54.000 0.072 0.000 0.834 350 D CB -0.090 40.759 40.800 0.081 0.000 0.955 350 D HN 0.286 nan 8.370 nan 0.000 0.465 351 I N 1.340 121.974 120.570 0.106 0.000 2.179 351 I HA -0.250 3.919 4.170 -0.000 0.000 0.242 351 I C 1.763 177.933 176.117 0.088 0.000 1.088 351 I CA 0.910 62.283 61.300 0.123 0.000 1.357 351 I CB -0.267 37.840 38.000 0.178 0.000 1.051 351 I HN -0.073 nan 8.210 nan 0.000 0.409 352 N N 0.521 119.261 118.700 0.068 0.000 2.550 352 N HA -0.084 4.656 4.740 -0.000 0.000 0.186 352 N C 1.606 177.138 175.510 0.037 0.000 1.110 352 N CA 1.142 54.218 53.050 0.043 0.000 0.912 352 N CB -0.106 38.396 38.487 0.025 0.000 0.968 352 N HN 0.346 nan 8.380 nan 0.000 0.448 353 S N -0.468 115.258 115.700 0.044 0.000 2.597 353 S HA 0.229 4.699 4.470 -0.000 0.000 0.224 353 S C 0.368 174.993 174.600 0.041 0.000 0.955 353 S CA -0.489 57.734 58.200 0.037 0.000 0.933 353 S CB -0.232 62.991 63.200 0.037 0.000 0.788 353 S HN 0.051 nan 8.310 nan 0.000 0.488 354 L N 1.991 123.242 121.223 0.047 0.000 2.309 354 L HA 0.408 4.748 4.340 -0.000 0.000 0.282 354 L C 1.764 178.657 176.870 0.039 0.000 1.036 354 L CA -0.472 54.397 54.840 0.049 0.000 0.806 354 L CB 1.789 43.886 42.059 0.063 0.000 1.220 354 L HN 0.321 nan 8.230 nan 0.000 0.429 355 T N -1.434 113.141 114.554 0.035 0.000 2.904 355 T HA 0.040 4.389 4.350 -0.000 0.000 0.267 355 T C 0.444 175.161 174.700 0.027 0.000 1.059 355 T CA 0.643 62.759 62.100 0.027 0.000 1.137 355 T CB -0.007 68.877 68.868 0.026 0.000 0.879 355 T HN 0.599 nan 8.240 nan 0.000 0.467 356 E N -0.058 120.165 120.200 0.039 0.000 2.308 356 E HA 0.660 5.010 4.350 -0.000 0.000 0.275 356 E C -1.918 174.718 176.600 0.061 0.000 0.890 356 E CA -0.914 55.512 56.400 0.044 0.000 0.754 356 E CB 3.060 32.792 29.700 0.052 0.000 1.207 356 E HN 0.089 nan 8.360 nan 0.000 0.426 357 V N 1.781 121.732 119.914 0.061 0.000 2.891 357 V HA 0.521 4.641 4.120 -0.000 0.000 0.304 357 V C -1.648 174.497 176.094 0.085 0.000 1.171 357 V CA -0.126 62.223 62.300 0.081 0.000 0.943 357 V CB 2.449 34.321 31.823 0.082 0.000 1.037 357 V HN 0.740 nan 8.190 nan 0.000 0.427 358 T N 7.746 122.368 114.554 0.113 0.000 2.841 358 T HA 0.629 4.978 4.350 -0.000 0.000 0.285 358 T C -0.559 174.203 174.700 0.104 0.000 0.991 358 T CA -0.146 62.027 62.100 0.121 0.000 0.966 358 T CB 1.106 70.088 68.868 0.190 0.000 0.962 358 T HN 0.551 nan 8.240 nan 0.000 0.438 359 I N 3.510 124.093 120.570 0.023 0.000 2.412 359 I HA 0.408 4.578 4.170 -0.000 0.000 0.296 359 I C -0.364 175.722 176.117 -0.051 0.000 0.987 359 I CA -0.924 60.334 61.300 -0.071 0.000 1.180 359 I CB 1.536 39.366 38.000 -0.283 0.000 1.340 359 I HN 0.350 nan 8.210 nan 0.000 0.455 360 L N 6.368 127.599 121.223 0.015 0.000 2.297 360 L HA 0.508 4.848 4.340 -0.000 0.000 0.277 360 L C 0.224 177.098 176.870 0.006 0.000 1.040 360 L CA -0.492 54.414 54.840 0.111 0.000 0.867 360 L CB 1.029 43.213 42.059 0.207 0.000 1.244 360 L HN 0.643 nan 8.230 nan 0.000 0.433 361 A N 5.751 128.495 122.820 -0.127 0.000 2.269 361 A HA 0.645 4.965 4.320 -0.000 0.000 0.302 361 A C -2.406 175.191 177.584 0.021 0.000 1.266 361 A CA -1.460 50.480 52.037 -0.161 0.000 0.894 361 A CB 0.140 18.987 19.000 -0.256 0.000 1.147 361 A HN 0.335 nan 8.150 nan 0.000 0.537 362 P HA 0.103 nan 4.420 nan 0.000 0.268 362 P C 0.422 177.744 177.300 0.036 0.000 1.205 362 P CA 0.051 63.081 63.100 -0.116 0.000 0.771 362 P CB 0.833 32.141 31.700 -0.654 0.000 0.858 363 S N 2.052 117.748 115.700 -0.006 0.000 2.580 363 S HA 0.039 4.508 4.470 -0.000 0.000 0.266 363 S C 1.057 175.743 174.600 0.143 0.000 1.354 363 S CA -0.010 58.221 58.200 0.052 0.000 1.008 363 S CB -0.025 63.168 63.200 -0.011 0.000 0.898 363 S HN 0.314 nan 8.310 nan 0.000 0.555 364 N N 0.933 119.723 118.700 0.150 0.000 2.223 364 N HA -0.094 4.646 4.740 -0.000 0.000 0.185 364 N C 1.578 177.166 175.510 0.130 0.000 1.016 364 N CA 1.343 54.501 53.050 0.181 0.000 0.863 364 N CB -0.278 38.266 38.487 0.095 0.000 0.983 364 N HN 0.875 nan 8.380 nan 0.000 0.429 365 E N 0.257 120.485 120.200 0.046 0.000 2.204 365 E HA -0.047 4.303 4.350 -0.000 0.000 0.194 365 E C 1.694 178.267 176.600 -0.045 0.000 0.989 365 E CA 0.760 57.157 56.400 -0.006 0.000 0.824 365 E CB 0.003 29.677 29.700 -0.044 0.000 0.756 365 E HN 0.443 nan 8.360 nan 0.000 0.477 366 A N -0.085 122.688 122.820 -0.078 0.000 1.970 366 A HA -0.104 4.215 4.320 -0.000 0.000 0.216 366 A C 1.535 179.038 177.584 -0.135 0.000 1.170 366 A CA 0.562 52.481 52.037 -0.196 0.000 0.645 366 A CB -0.825 18.005 19.000 -0.283 0.000 0.816 366 A HN 0.466 nan 8.150 nan 0.000 0.447 367 W N -0.520 120.756 121.300 -0.041 0.000 2.800 367 W HA 0.040 4.700 4.660 -0.000 0.000 0.249 367 W C 2.059 178.563 176.519 -0.024 0.000 1.294 367 W CA 0.801 58.130 57.345 -0.026 0.000 1.402 367 W CB 0.115 29.560 29.460 -0.026 0.000 1.126 367 W HN 0.459 nan 8.180 nan 0.000 0.652 368 N N -0.649 118.157 118.700 0.176 0.000 2.511 368 N HA -0.128 4.611 4.740 -0.000 0.000 0.190 368 N C 1.944 177.484 175.510 0.050 0.000 1.037 368 N CA 1.731 54.843 53.050 0.103 0.000 0.895 368 N CB -0.590 37.938 38.487 0.068 0.000 1.149 368 N HN -0.125 nan 8.380 nan 0.000 0.437 369 S N -0.397 115.306 115.700 0.005 0.000 2.500 369 S HA -0.111 4.359 4.470 -0.000 0.000 0.239 369 S C 1.774 176.363 174.600 -0.018 0.000 0.989 369 S CA 1.244 59.429 58.200 -0.025 0.000 0.951 369 S CB -0.793 62.360 63.200 -0.079 0.000 0.759 369 S HN 0.394 nan 8.310 nan 0.000 0.523 370 S N 1.974 117.671 115.700 -0.005 0.000 2.481 370 S HA -0.036 4.434 4.470 -0.000 0.000 0.231 370 S C 0.766 175.396 174.600 0.049 0.000 0.996 370 S CA 0.413 58.622 58.200 0.015 0.000 0.942 370 S CB -0.880 62.317 63.200 -0.005 0.000 0.768 370 S HN 0.536 nan 8.310 nan 0.000 0.520 371 N N 1.634 120.366 118.700 0.053 0.000 2.708 371 N HA -0.165 4.575 4.740 -0.000 0.000 0.251 371 N C 0.403 175.951 175.510 0.064 0.000 1.017 371 N CA 1.052 54.135 53.050 0.055 0.000 0.742 371 N CB -1.805 36.707 38.487 0.042 0.000 0.943 371 N HN 0.905 nan 8.380 nan 0.000 0.539 372 I N -2.859 117.763 120.570 0.087 0.000 3.616 372 I HA 0.000 4.170 4.170 -0.000 0.000 0.306 372 I C 1.310 177.476 176.117 0.083 0.000 1.232 372 I CA -0.171 61.184 61.300 0.092 0.000 1.182 372 I CB -0.189 37.891 38.000 0.134 0.000 1.007 372 I HN -0.062 nan 8.210 nan 0.000 0.479 373 N N 2.871 121.610 118.700 0.065 0.000 2.096 373 N HA -0.248 4.492 4.740 -0.000 0.000 0.195 373 N C 1.208 176.743 175.510 0.041 0.000 1.017 373 N CA 1.776 54.855 53.050 0.049 0.000 0.870 373 N CB -0.732 37.777 38.487 0.037 0.000 1.024 373 N HN 0.634 nan 8.380 nan 0.000 0.434 374 N N 1.120 119.844 118.700 0.040 0.000 2.022 374 N HA -0.113 4.627 4.740 -0.000 0.000 0.194 374 N C 2.039 177.571 175.510 0.036 0.000 1.057 374 N CA 1.992 55.062 53.050 0.033 0.000 0.849 374 N CB -0.610 37.895 38.487 0.030 0.000 1.044 374 N HN 0.303 nan 8.380 nan 0.000 0.424 375 V N -0.248 119.693 119.914 0.046 0.000 3.041 375 V HA -0.004 4.116 4.120 -0.000 0.000 0.260 375 V C 2.315 178.444 176.094 0.059 0.000 1.105 375 V CA 0.744 63.074 62.300 0.050 0.000 1.125 375 V CB -0.869 30.989 31.823 0.057 0.000 0.730 375 V HN 0.052 nan 8.190 nan 0.000 0.479 376 L N 1.070 122.334 121.223 0.068 0.000 2.187 376 L HA -0.087 4.253 4.340 -0.000 0.000 0.213 376 L C 2.582 179.471 176.870 0.030 0.000 1.100 376 L CA 1.885 56.764 54.840 0.065 0.000 0.765 376 L CB -0.557 41.542 42.059 0.067 0.000 0.904 376 L HN 0.266 nan 8.230 nan 0.000 0.437 377 R N -1.079 119.436 120.500 0.025 0.000 2.276 377 R HA 0.046 4.386 4.340 -0.000 0.000 0.196 377 R C 0.319 176.627 176.300 0.013 0.000 0.961 377 R CA 0.235 56.343 56.100 0.013 0.000 1.024 377 R CB -0.133 30.174 30.300 0.012 0.000 0.940 377 R HN 0.261 nan 8.270 nan 0.000 0.480 378 D N 1.311 121.723 120.400 0.021 0.000 2.453 378 D HA 0.050 4.690 4.640 -0.000 0.000 0.223 378 D C 0.530 176.843 176.300 0.021 0.000 1.183 378 D CA -0.053 53.960 54.000 0.021 0.000 0.933 378 D CB 0.529 41.344 40.800 0.025 0.000 1.038 378 D HN 0.065 nan 8.370 nan 0.000 0.513 379 R N 2.317 122.824 120.500 0.013 0.000 2.139 379 R HA -0.163 4.177 4.340 -0.000 0.000 0.243 379 R C 1.836 178.147 176.300 0.017 0.000 1.145 379 R CA 0.755 56.860 56.100 0.009 0.000 0.976 379 R CB -0.050 30.251 30.300 0.002 0.000 0.866 379 R HN 0.410 nan 8.270 nan 0.000 0.449 380 N N 1.307 120.019 118.700 0.021 0.000 2.216 380 N HA -0.131 4.609 4.740 -0.000 0.000 0.183 380 N C 1.220 176.751 175.510 0.035 0.000 1.017 380 N CA 1.288 54.354 53.050 0.026 0.000 0.861 380 N CB 0.219 38.720 38.487 0.025 0.000 0.986 380 N HN 0.247 nan 8.380 nan 0.000 0.428 381 K N -0.140 120.282 120.400 0.036 0.000 2.076 381 K HA 0.047 4.367 4.320 -0.000 0.000 0.204 381 K C 2.122 178.758 176.600 0.061 0.000 1.051 381 K CA 0.566 56.880 56.287 0.045 0.000 0.949 381 K CB -0.033 32.492 32.500 0.042 0.000 0.726 381 K HN 0.094 nan 8.250 nan 0.000 0.443 382 M N 0.858 120.494 119.600 0.060 0.000 2.144 382 M HA -0.196 4.284 4.480 -0.000 0.000 0.260 382 M C 2.138 178.482 176.300 0.073 0.000 1.067 382 M CA 1.557 56.903 55.300 0.077 0.000 1.095 382 M CB -0.752 31.875 32.600 0.046 0.000 1.365 382 M HN 0.118 nan 8.290 nan 0.000 0.406 383 R N -0.088 120.442 120.500 0.051 0.000 2.096 383 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 383 R C 2.140 178.488 176.300 0.079 0.000 1.127 383 R CA 1.449 57.580 56.100 0.051 0.000 0.968 383 R CB 0.001 30.325 30.300 0.039 0.000 0.861 383 R HN 0.503 nan 8.270 nan 0.000 0.440 384 Q N -0.081 119.765 119.800 0.077 0.000 2.119 384 Q HA -0.125 4.215 4.340 -0.000 0.000 0.201 384 Q C 2.167 178.232 176.000 0.109 0.000 0.972 384 Q CA 1.409 57.261 55.803 0.081 0.000 0.847 384 Q CB 0.023 28.797 28.738 0.061 0.000 0.903 384 Q HN 0.431 nan 8.270 nan 0.000 0.433 385 I N 0.544 121.191 120.570 0.128 0.000 2.202 385 I HA -0.289 3.881 4.170 -0.000 0.000 0.242 385 I C 2.200 178.511 176.117 0.322 0.000 1.091 385 I CA 1.036 62.450 61.300 0.190 0.000 1.368 385 I CB -0.242 37.869 38.000 0.185 0.000 1.058 385 I HN 0.201 nan 8.210 nan 0.000 0.410 386 L N 0.637 122.008 121.223 0.247 0.000 2.012 386 L HA -0.258 4.081 4.340 -0.000 0.000 0.210 386 L C 2.328 179.394 176.870 0.328 0.000 1.073 386 L CA 1.394 56.382 54.840 0.248 0.000 0.748 386 L CB -0.800 41.281 42.059 0.036 0.000 0.891 386 L HN 0.336 nan 8.230 nan 0.000 0.431 387 N N 0.436 119.268 118.700 0.220 0.000 2.205 387 N HA -0.206 4.534 4.740 -0.000 0.000 0.186 387 N C 1.805 177.433 175.510 0.196 0.000 1.015 387 N CA 1.826 54.994 53.050 0.198 0.000 0.862 387 N CB -0.325 38.242 38.487 0.135 0.000 0.986 387 N HN 0.551 nan 8.380 nan 0.000 0.429 388 M N -1.417 118.285 119.600 0.171 0.000 2.619 388 M HA 0.094 4.574 4.480 -0.000 0.000 0.251 388 M C 0.579 176.899 176.300 0.034 0.000 1.106 388 M CA 1.271 56.612 55.300 0.068 0.000 1.086 388 M CB -0.283 32.299 32.600 -0.030 0.000 1.465 388 M HN -0.047 nan 8.290 nan 0.000 0.506 389 H N 0.958 120.123 119.070 0.158 0.000 2.539 389 H HA 0.429 4.985 4.556 -0.000 0.000 0.269 389 H C -0.329 175.094 175.328 0.159 0.000 0.980 389 H CA 0.333 56.480 56.048 0.165 0.000 1.152 389 H CB 0.188 30.121 29.762 0.286 0.000 1.407 389 H HN 0.353 nan 8.280 nan 0.000 0.564 390 I N 1.761 122.497 120.570 0.276 0.000 2.371 390 I HA 0.190 4.360 4.170 -0.000 0.000 0.282 390 I C -0.550 175.670 176.117 0.173 0.000 1.031 390 I CA -0.415 61.018 61.300 0.222 0.000 1.180 390 I CB 1.323 39.473 38.000 0.250 0.000 1.336 390 I HN 0.005 nan 8.210 nan 0.000 0.467 391 I N 6.413 127.083 120.570 0.167 0.000 2.396 391 I HA 0.086 4.256 4.170 -0.000 0.000 0.289 391 I C 0.645 176.846 176.117 0.139 0.000 1.056 391 I CA -0.286 61.113 61.300 0.164 0.000 1.365 391 I CB 0.414 38.534 38.000 0.200 0.000 1.407 391 I HN 0.451 nan 8.210 nan 0.000 0.509 392 K N 5.028 125.503 120.400 0.125 0.000 2.686 392 K HA 0.135 4.455 4.320 -0.000 0.000 0.244 392 K C -0.799 175.859 176.600 0.097 0.000 1.262 392 K CA 0.093 56.443 56.287 0.104 0.000 1.199 392 K CB -0.340 32.216 32.500 0.092 0.000 1.428 392 K HN 0.500 nan 8.250 nan 0.000 0.247 393 D N -0.504 119.959 120.400 0.104 0.000 2.807 393 D HA 0.019 4.659 4.640 -0.000 0.000 0.279 393 D C -1.544 174.827 176.300 0.118 0.000 1.247 393 D CA -0.800 53.259 54.000 0.099 0.000 0.749 393 D CB 1.016 41.874 40.800 0.097 0.000 1.264 393 D HN 0.092 nan 8.370 nan 0.000 0.421 394 R N 2.312 122.886 120.500 0.122 0.000 2.230 394 R HA 0.511 4.851 4.340 -0.000 0.000 0.337 394 R C -1.012 175.408 176.300 0.201 0.000 1.063 394 R CA -0.371 55.842 56.100 0.189 0.000 0.935 394 R CB -0.135 30.264 30.300 0.166 0.000 1.121 394 R HN 0.405 nan 8.270 nan 0.000 0.486 395 L N 6.116 127.464 121.223 0.209 0.000 2.372 395 L HA 0.369 4.709 4.340 -0.000 0.000 0.273 395 L C -0.382 176.424 176.870 -0.106 0.000 0.989 395 L CA -0.746 54.114 54.840 0.034 0.000 0.841 395 L CB 1.701 43.756 42.059 -0.006 0.000 1.225 395 L HN 0.749 nan 8.230 nan 0.000 0.414 396 N N 1.422 119.873 118.700 -0.415 0.000 2.525 396 N HA 0.441 5.181 4.740 -0.000 0.000 0.288 396 N C 0.781 176.080 175.510 -0.351 0.000 1.242 396 N CA -1.069 51.621 53.050 -0.600 0.000 0.905 396 N CB 1.845 39.622 38.487 -1.183 0.000 1.258 396 N HN 0.054 nan 8.380 nan 0.000 0.551 397 V N 0.629 120.374 119.914 -0.280 0.000 2.250 397 V HA -0.330 3.790 4.120 -0.000 0.000 0.253 397 V C 1.622 177.597 176.094 -0.199 0.000 1.065 397 V CA 2.074 64.224 62.300 -0.250 0.000 1.039 397 V CB -0.754 30.972 31.823 -0.163 0.000 0.647 397 V HN 0.737 nan 8.190 nan 0.000 0.446 398 D N -0.335 119.966 120.400 -0.164 0.000 2.104 398 D HA -0.202 4.438 4.640 -0.000 0.000 0.194 398 D C 2.194 178.429 176.300 -0.110 0.000 0.994 398 D CA 1.694 55.626 54.000 -0.113 0.000 0.830 398 D CB -0.270 40.479 40.800 -0.085 0.000 0.959 398 D HN 0.344 nan 8.370 nan 0.000 0.452 399 K N 0.872 121.192 120.400 -0.133 0.000 2.097 399 K HA -0.046 4.274 4.320 -0.000 0.000 0.206 399 K C 2.116 178.647 176.600 -0.114 0.000 1.049 399 K CA 0.682 56.909 56.287 -0.100 0.000 0.933 399 K CB -0.444 32.002 32.500 -0.090 0.000 0.717 399 K HN 0.154 nan 8.250 nan 0.000 0.442 400 I N 0.151 120.605 120.570 -0.194 0.000 2.179 400 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 400 I C 2.496 178.548 176.117 -0.109 0.000 1.088 400 I CA 1.139 62.304 61.300 -0.225 0.000 1.357 400 I CB -0.279 37.437 38.000 -0.472 0.000 1.051 400 I HN 0.158 nan 8.210 nan 0.000 0.409 401 R N 0.639 121.078 120.500 -0.101 0.000 2.094 401 R HA -0.228 4.112 4.340 -0.000 0.000 0.239 401 R C 2.358 178.642 176.300 -0.026 0.000 1.137 401 R CA 1.875 57.945 56.100 -0.049 0.000 0.943 401 R CB -0.468 29.802 30.300 -0.050 0.000 0.850 401 R HN 0.525 nan 8.270 nan 0.000 0.433 402 Q N 0.341 120.121 119.800 -0.034 0.000 2.061 402 Q HA -0.174 4.166 4.340 -0.000 0.000 0.204 402 Q C 2.042 178.039 176.000 -0.005 0.000 0.984 402 Q CA 1.540 57.332 55.803 -0.018 0.000 0.846 402 Q CB -0.113 28.613 28.738 -0.021 0.000 0.902 402 Q HN 0.308 nan 8.270 nan 0.000 0.421 403 K N 0.380 120.777 120.400 -0.005 0.000 2.209 403 K HA -0.078 4.242 4.320 -0.000 0.000 0.204 403 K C 1.115 177.734 176.600 0.032 0.000 1.048 403 K CA 0.769 57.065 56.287 0.014 0.000 0.940 403 K CB 0.002 32.515 32.500 0.022 0.000 0.729 403 K HN 0.134 nan 8.250 nan 0.000 0.451 404 N N 0.308 119.030 118.700 0.037 0.000 2.268 404 N HA 0.092 4.832 4.740 -0.000 0.000 0.204 404 N C 0.962 176.492 175.510 0.033 0.000 1.124 404 N CA 0.172 53.255 53.050 0.054 0.000 0.838 404 N CB 0.486 39.025 38.487 0.087 0.000 0.994 404 N HN 0.132 nan 8.380 nan 0.000 0.489 405 A N 1.600 124.431 122.820 0.018 0.000 1.841 405 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 405 A C 2.019 179.608 177.584 0.009 0.000 1.199 405 A CA 1.404 53.448 52.037 0.011 0.000 0.621 405 A CB -0.309 18.693 19.000 0.004 0.000 0.835 405 A HN 0.244 nan 8.150 nan 0.000 0.445 406 N N -0.629 118.075 118.700 0.007 0.000 2.124 406 N HA 0.131 4.871 4.740 -0.000 0.000 0.189 406 N C 0.811 176.323 175.510 0.002 0.000 1.050 406 N CA 0.829 53.880 53.050 0.002 0.000 0.848 406 N CB -0.356 38.131 38.487 -0.001 0.000 1.027 406 N HN 0.412 nan 8.380 nan 0.000 0.435 407 L N 0.235 121.462 121.223 0.007 0.000 2.235 407 L HA 0.488 4.828 4.340 -0.000 0.000 0.260 407 L C -0.241 176.645 176.870 0.027 0.000 1.025 407 L CA -0.946 53.898 54.840 0.008 0.000 0.836 407 L CB 1.940 44.000 42.059 0.002 0.000 1.395 407 L HN -0.057 nan 8.230 nan 0.000 0.443 408 I N 1.336 121.925 120.570 0.030 0.000 2.396 408 I HA 0.209 4.379 4.170 -0.000 0.000 0.289 408 I C 0.283 176.430 176.117 0.049 0.000 1.056 408 I CA -0.120 61.209 61.300 0.050 0.000 1.365 408 I CB 1.365 39.364 38.000 -0.001 0.000 1.407 408 I HN 0.501 nan 8.210 nan 0.000 0.509 409 A N 7.229 130.103 122.820 0.090 0.000 2.302 409 A HA 0.336 4.656 4.320 -0.000 0.000 0.295 409 A C -0.112 177.533 177.584 0.102 0.000 1.235 409 A CA -0.465 51.616 52.037 0.073 0.000 0.876 409 A CB 0.110 19.165 19.000 0.091 0.000 1.133 409 A HN 0.737 nan 8.150 nan 0.000 0.533 410 Q N 1.852 121.629 119.800 -0.039 0.000 2.314 410 Q HA 0.388 4.728 4.340 -0.000 0.000 0.257 410 Q C -0.822 175.163 176.000 -0.024 0.000 0.975 410 Q CA -0.404 55.334 55.803 -0.109 0.000 0.933 410 Q CB 1.650 29.940 28.738 -0.746 0.000 1.195 410 Q HN 0.528 nan 8.270 nan 0.000 0.426 411 V N 5.457 125.472 119.914 0.169 0.000 2.383 411 V HA 0.260 4.380 4.120 -0.000 0.000 0.275 411 V C -2.106 174.109 176.094 0.202 0.000 1.036 411 V CA -1.964 60.447 62.300 0.185 0.000 0.889 411 V CB 0.839 32.832 31.823 0.284 0.000 0.985 411 V HN 0.629 nan 8.190 nan 0.000 0.459 412 P HA 0.351 nan 4.420 nan 0.000 0.274 412 P C -0.030 177.361 177.300 0.152 0.000 1.231 412 P CA -0.009 63.188 63.100 0.162 0.000 0.790 412 P CB 0.759 32.524 31.700 0.108 0.000 0.951 413 T N -2.794 111.846 114.554 0.144 0.000 2.773 413 T HA 0.277 4.627 4.350 -0.000 0.000 0.278 413 T C 0.966 175.737 174.700 0.118 0.000 1.011 413 T CA -0.628 61.549 62.100 0.129 0.000 1.014 413 T CB 0.187 69.122 68.868 0.113 0.000 1.293 413 T HN -0.049 nan 8.240 nan 0.000 0.554 414 V N 1.053 121.041 119.914 0.124 0.000 2.720 414 V HA -0.008 4.111 4.120 -0.000 0.000 0.256 414 V C 1.445 177.600 176.094 0.103 0.000 1.082 414 V CA 1.344 63.712 62.300 0.114 0.000 1.101 414 V CB -0.979 30.923 31.823 0.130 0.000 0.693 414 V HN 0.869 nan 8.190 nan 0.000 0.479 415 N N 2.359 121.121 118.700 0.103 0.000 2.415 415 N HA -0.002 4.738 4.740 -0.000 0.000 0.250 415 N C 0.568 176.133 175.510 0.092 0.000 1.127 415 N CA -0.081 53.022 53.050 0.089 0.000 0.945 415 N CB 0.636 39.169 38.487 0.076 0.000 1.196 415 N HN 0.537 nan 8.380 nan 0.000 0.499 416 N N 2.557 121.311 118.700 0.090 0.000 2.551 416 N HA -0.039 4.700 4.740 -0.000 0.000 0.199 416 N C -0.170 175.406 175.510 0.111 0.000 1.277 416 N CA 0.314 53.422 53.050 0.097 0.000 0.870 416 N CB -0.327 38.209 38.487 0.081 0.000 1.028 416 N HN 0.535 nan 8.380 nan 0.000 0.452 417 N N -1.715 117.048 118.700 0.104 0.000 2.160 417 N HA 0.116 4.856 4.740 -0.000 0.000 0.226 417 N C -1.053 174.497 175.510 0.067 0.000 1.256 417 N CA -0.111 53.007 53.050 0.113 0.000 0.890 417 N CB 0.803 39.349 38.487 0.098 0.000 1.116 417 N HN 0.026 nan 8.380 nan 0.000 0.517 418 T N 0.831 115.416 114.554 0.053 0.000 3.011 418 T HA 0.353 4.703 4.350 -0.000 0.000 0.303 418 T C -1.097 173.617 174.700 0.024 0.000 0.997 418 T CA -0.622 61.448 62.100 -0.050 0.000 1.007 418 T CB 0.923 69.754 68.868 -0.063 0.000 1.017 418 T HN 0.104 nan 8.240 nan 0.000 0.443 419 F N 1.874 121.828 119.950 0.006 0.000 2.618 419 F HA 0.951 5.478 4.527 -0.000 0.000 0.332 419 F C -1.373 174.409 175.800 -0.030 0.000 1.061 419 F CA -1.669 56.335 58.000 0.007 0.000 0.974 419 F CB 0.826 39.840 39.000 0.023 0.000 1.310 419 F HN 0.389 nan 8.300 nan 0.000 0.491 420 L N 0.687 122.090 121.223 0.300 0.000 2.230 420 L HA 0.741 5.081 4.340 -0.000 0.000 0.255 420 L C -1.433 175.550 176.870 0.189 0.000 1.039 420 L CA -1.383 53.464 54.840 0.012 0.000 0.846 420 L CB 2.271 44.182 42.059 -0.247 0.000 1.419 420 L HN 0.913 nan 8.230 nan 0.000 0.435 421 Y N -1.754 118.424 120.300 -0.204 0.000 2.641 421 Y HA 0.720 5.270 4.550 -0.000 0.000 0.333 421 Y C -1.875 173.834 175.900 -0.318 0.000 1.174 421 Y CA -1.518 56.534 58.100 -0.081 0.000 1.057 421 Y CB 0.828 39.338 38.460 0.082 0.000 1.322 421 Y HN 0.235 nan 8.280 nan 0.000 0.457 422 F N 1.120 121.162 119.950 0.153 0.000 2.594 422 F HA 0.632 5.159 4.527 -0.000 0.000 0.335 422 F C -0.371 175.499 175.800 0.117 0.000 1.058 422 F CA -0.983 57.040 58.000 0.039 0.000 0.981 422 F CB 2.006 40.999 39.000 -0.011 0.000 1.289 422 F HN 0.643 nan 8.300 nan 0.000 0.490 423 N N -0.030 118.819 118.700 0.249 0.000 2.352 423 N HA 0.624 5.364 4.740 -0.000 0.000 0.291 423 N C -2.148 173.433 175.510 0.118 0.000 1.040 423 N CA -0.335 52.818 53.050 0.171 0.000 0.864 423 N CB 1.744 40.309 38.487 0.130 0.000 1.440 423 N HN 0.339 nan 8.380 nan 0.000 0.483 424 V N 3.713 123.677 119.914 0.083 0.000 2.448 424 V HA 0.604 4.724 4.120 -0.000 0.000 0.295 424 V C -0.073 176.039 176.094 0.030 0.000 1.025 424 V CA -0.618 61.706 62.300 0.040 0.000 0.859 424 V CB 1.374 33.204 31.823 0.012 0.000 0.988 424 V HN 0.623 nan 8.190 nan 0.000 0.431 425 R N 2.416 122.928 120.500 0.020 0.000 2.750 425 R HA 0.756 5.096 4.340 -0.000 0.000 0.281 425 R C 0.431 176.736 176.300 0.007 0.000 0.972 425 R CA 0.029 56.139 56.100 0.016 0.000 0.912 425 R CB 2.022 32.333 30.300 0.019 0.000 1.187 425 R HN 1.122 nan 8.270 nan 0.000 0.464 426 G N 1.735 110.539 108.800 0.006 0.000 2.749 426 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.242 426 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.242 426 G C -0.871 174.027 174.900 -0.002 0.000 1.364 426 G CA -0.258 44.843 45.100 0.002 0.000 0.888 426 G HN 0.507 nan 8.290 nan 0.000 0.566 427 E N -1.235 118.963 120.200 -0.003 0.000 2.456 427 E HA 0.694 5.044 4.350 -0.000 0.000 0.276 427 E C 0.889 177.486 176.600 -0.005 0.000 0.981 427 E CA 0.619 57.015 56.400 -0.006 0.000 0.814 427 E CB 0.701 30.398 29.700 -0.006 0.000 1.382 427 E HN 2.196 nan 8.360 nan 0.000 0.459 428 G N 0.415 109.211 108.800 -0.007 0.000 2.596 428 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.295 428 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.295 428 G C 0.802 175.700 174.900 -0.003 0.000 1.240 428 G CA 0.415 45.512 45.100 -0.005 0.000 0.985 428 G HN 0.489 nan 8.290 nan 0.000 0.555 429 S N 1.005 116.704 115.700 -0.001 0.000 2.607 429 S HA 0.123 4.593 4.470 -0.000 0.000 0.224 429 S C 1.235 175.836 174.600 0.001 0.000 0.969 429 S CA 1.151 59.352 58.200 0.001 0.000 0.927 429 S CB 0.048 63.249 63.200 0.002 0.000 0.772 429 S HN 0.521 nan 8.310 nan 0.000 0.533 430 D N 1.383 121.783 120.400 0.000 0.000 2.369 430 D HA 0.063 4.703 4.640 -0.000 0.000 0.211 430 D C 0.048 176.348 176.300 0.001 0.000 1.077 430 D CA 0.264 54.265 54.000 0.001 0.000 0.842 430 D CB 0.321 41.122 40.800 0.002 0.000 0.947 430 D HN 0.224 nan 8.370 nan 0.000 0.509 431 T N 1.032 115.584 114.554 -0.003 0.000 2.905 431 T HA 0.101 4.451 4.350 -0.000 0.000 0.299 431 T C 0.296 174.995 174.700 -0.003 0.000 1.024 431 T CA 0.220 62.317 62.100 -0.006 0.000 1.151 431 T CB 1.673 70.532 68.868 -0.014 0.000 0.987 431 T HN -0.243 nan 8.240 nan 0.000 0.535 432 V N 5.296 125.211 119.914 0.001 0.000 2.443 432 V HA 0.449 4.569 4.120 -0.000 0.000 0.293 432 V C -0.169 175.932 176.094 0.011 0.000 1.021 432 V CA -0.714 61.591 62.300 0.007 0.000 0.848 432 V CB 1.376 33.207 31.823 0.012 0.000 0.998 432 V HN 0.744 nan 8.190 nan 0.000 0.424 433 I N 4.972 125.548 120.570 0.010 0.000 2.406 433 I HA 0.625 4.795 4.170 -0.000 0.000 0.290 433 I C 0.273 176.422 176.117 0.053 0.000 0.999 433 I CA -0.204 61.112 61.300 0.027 0.000 1.124 433 I CB 2.246 40.235 38.000 -0.019 0.000 1.289 433 I HN 0.700 nan 8.210 nan 0.000 0.441 434 T N 2.816 117.414 114.554 0.074 0.000 2.916 434 T HA 0.770 5.120 4.350 -0.000 0.000 0.292 434 T C -0.822 173.871 174.700 -0.011 0.000 1.055 434 T CA -0.891 61.228 62.100 0.030 0.000 1.009 434 T CB 2.300 71.169 68.868 0.001 0.000 1.118 434 T HN 0.339 nan 8.240 nan 0.000 0.497 435 V N 0.486 120.303 119.914 -0.162 0.000 2.876 435 V HA 0.808 4.927 4.120 -0.000 0.000 0.312 435 V C -1.606 174.198 176.094 -0.484 0.000 1.085 435 V CA -0.770 61.241 62.300 -0.480 0.000 0.945 435 V CB 1.999 33.469 31.823 -0.589 0.000 1.017 435 V HN 1.171 nan 8.190 nan 0.000 0.428 436 E N 3.567 123.323 120.200 -0.739 0.000 2.191 436 E HA 0.805 5.155 4.350 -0.000 0.000 0.263 436 E C -0.483 175.753 176.600 -0.607 0.000 0.881 436 E CA 0.077 56.076 56.400 -0.668 0.000 0.757 436 E CB 1.585 30.761 29.700 -0.873 0.000 1.147 436 E HN 1.141 nan 8.360 nan 0.000 0.414 437 G N 1.769 110.323 108.800 -0.411 0.000 2.755 437 G HA2 0.475 4.434 3.960 -0.000 0.000 0.297 437 G HA3 0.475 4.434 3.960 -0.000 0.000 0.297 437 G C 0.244 174.975 174.900 -0.281 0.000 1.441 437 G CA -0.238 44.649 45.100 -0.354 0.000 0.964 437 G HN 1.092 nan 8.290 nan 0.000 0.540 438 G N -0.431 108.212 108.800 -0.263 0.000 2.341 438 G HA2 0.225 4.185 3.960 -0.000 0.000 0.292 438 G HA3 0.225 4.185 3.960 -0.000 0.000 0.292 438 G C 1.656 176.444 174.900 -0.188 0.000 1.021 438 G CA 1.586 46.565 45.100 -0.201 0.000 0.905 438 G HN 2.745 nan 8.290 nan 0.000 0.508 439 G N -3.417 105.254 108.800 -0.215 0.000 2.162 439 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.260 439 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.260 439 G C 0.338 175.085 174.900 -0.256 0.000 0.976 439 G CA 0.624 45.592 45.100 -0.219 0.000 0.655 439 G HN 1.655 nan 8.290 nan 0.000 0.533 440 V N 1.107 120.881 119.914 -0.233 0.000 2.513 440 V HA 0.612 4.732 4.120 -0.000 0.000 0.299 440 V C -0.068 175.903 176.094 -0.205 0.000 1.035 440 V CA -1.111 61.063 62.300 -0.211 0.000 0.889 440 V CB 1.907 33.684 31.823 -0.077 0.000 0.988 440 V HN 0.369 nan 8.190 nan 0.000 0.440 441 N N 3.225 121.821 118.700 -0.174 0.000 2.444 441 N HA 0.672 5.412 4.740 -0.000 0.000 0.262 441 N C -0.743 174.746 175.510 -0.034 0.000 0.974 441 N CA -0.100 52.866 53.050 -0.139 0.000 0.933 441 N CB 1.917 40.323 38.487 -0.135 0.000 1.137 441 N HN 0.847 nan 8.380 nan 0.000 0.498 442 A N 2.511 125.312 122.820 -0.032 0.000 2.413 442 A HA 0.691 5.011 4.320 -0.000 0.000 0.307 442 A C -0.383 177.227 177.584 0.043 0.000 1.087 442 A CA -0.554 51.528 52.037 0.076 0.000 0.750 442 A CB 1.179 20.229 19.000 0.083 0.000 1.296 442 A HN 0.527 nan 8.150 nan 0.000 0.423 443 T N 0.970 115.571 114.554 0.077 0.000 2.867 443 T HA 0.462 4.812 4.350 -0.000 0.000 0.282 443 T C -0.235 174.488 174.700 0.039 0.000 1.000 443 T CA -0.270 61.857 62.100 0.046 0.000 1.042 443 T CB 1.259 70.152 68.868 0.042 0.000 0.973 443 T HN 0.440 nan 8.240 nan 0.000 0.465 444 V N 5.191 125.128 119.914 0.037 0.000 2.405 444 V HA 0.154 4.274 4.120 -0.000 0.000 0.264 444 V C 1.401 177.513 176.094 0.029 0.000 1.048 444 V CA -0.043 62.281 62.300 0.039 0.000 0.966 444 V CB -0.045 31.785 31.823 0.011 0.000 1.015 444 V HN 0.860 nan 8.190 nan 0.000 0.477 445 I N 1.953 122.541 120.570 0.030 0.000 3.875 445 I HA 0.439 4.609 4.170 -0.000 0.000 0.329 445 I C 0.434 176.569 176.117 0.029 0.000 1.295 445 I CA 0.215 61.526 61.300 0.019 0.000 1.129 445 I CB 0.195 38.198 38.000 0.004 0.000 1.008 445 I HN 0.683 nan 8.210 nan 0.000 0.413 446 Q N 1.570 121.400 119.800 0.051 0.000 2.507 446 Q HA 0.703 5.042 4.340 -0.000 0.000 0.242 446 Q C -1.918 174.154 176.000 0.121 0.000 0.911 446 Q CA -0.309 55.531 55.803 0.063 0.000 1.019 446 Q CB 1.789 30.556 28.738 0.048 0.000 1.523 446 Q HN 0.382 nan 8.270 nan 0.000 0.459 447 A N 2.649 125.550 122.820 0.136 0.000 2.389 447 A HA 0.793 5.113 4.320 -0.000 0.000 0.293 447 A C -0.786 176.916 177.584 0.196 0.000 1.186 447 A CA 0.032 52.247 52.037 0.297 0.000 0.828 447 A CB 0.836 19.938 19.000 0.170 0.000 1.369 447 A HN 0.886 nan 8.150 nan 0.000 0.446 448 D N -0.775 119.758 120.400 0.221 0.000 2.686 448 D HA -0.123 4.517 4.640 -0.000 0.000 0.235 448 D C -0.331 176.044 176.300 0.125 0.000 1.160 448 D CA 1.042 55.099 54.000 0.096 0.000 0.645 448 D CB -1.580 39.257 40.800 0.061 0.000 1.039 448 D HN 0.331 nan 8.370 nan 0.000 0.423 449 V N 0.408 120.341 119.914 0.030 0.000 2.405 449 V HA 0.422 4.542 4.120 -0.000 0.000 0.264 449 V C 1.237 177.347 176.094 0.027 0.000 1.048 449 V CA -0.381 61.933 62.300 0.022 0.000 0.966 449 V CB 1.041 32.849 31.823 -0.025 0.000 1.015 449 V HN 0.431 nan 8.190 nan 0.000 0.477 450 A N 6.375 129.207 122.820 0.021 0.000 2.520 450 A HA 0.442 4.762 4.320 -0.000 0.000 0.235 450 A C 0.188 177.679 177.584 -0.155 0.000 1.065 450 A CA 0.152 52.120 52.037 -0.116 0.000 0.764 450 A CB 0.251 19.202 19.000 -0.082 0.000 1.002 450 A HN 0.767 nan 8.150 nan 0.000 0.502 451 Q N -0.005 119.635 119.800 -0.267 0.000 2.553 451 Q HA 0.315 4.654 4.340 -0.000 0.000 0.293 451 Q C 0.838 176.729 176.000 -0.182 0.000 1.038 451 Q CA -0.424 55.276 55.803 -0.172 0.000 0.777 451 Q CB 1.223 29.879 28.738 -0.138 0.000 1.487 451 Q HN 0.761 nan 8.270 nan 0.000 0.426 452 T N 0.692 115.183 114.554 -0.104 0.000 2.652 452 T HA -0.080 4.270 4.350 -0.000 0.000 0.267 452 T C 0.893 175.536 174.700 -0.095 0.000 1.039 452 T CA 1.551 63.601 62.100 -0.083 0.000 1.153 452 T CB -0.020 68.822 68.868 -0.045 0.000 0.863 452 T HN 0.358 nan 8.240 nan 0.000 0.428 453 N N 0.721 119.373 118.700 -0.081 0.000 2.238 453 N HA 0.350 5.090 4.740 -0.000 0.000 0.222 453 N C 0.635 176.095 175.510 -0.083 0.000 1.133 453 N CA 0.234 53.247 53.050 -0.062 0.000 0.854 453 N CB 1.548 40.025 38.487 -0.016 0.000 1.041 453 N HN 0.521 nan 8.380 nan 0.000 0.510 454 G N -0.432 108.252 108.800 -0.194 0.000 2.593 454 G HA2 0.236 4.196 3.960 -0.000 0.000 0.103 454 G HA3 0.236 4.196 3.960 -0.000 0.000 0.103 454 G C -1.947 172.627 174.900 -0.544 0.000 1.103 454 G CA -0.475 44.487 45.100 -0.231 0.000 1.109 454 G HN 0.085 nan 8.290 nan 0.000 0.516 455 Y N -1.875 118.376 120.300 -0.082 0.000 2.715 455 Y HA 0.779 5.329 4.550 -0.000 0.000 0.331 455 Y C -0.245 175.492 175.900 -0.271 0.000 1.197 455 Y CA -0.973 57.012 58.100 -0.192 0.000 1.079 455 Y CB 2.189 40.488 38.460 -0.268 0.000 1.298 455 Y HN 0.429 nan 8.280 nan 0.000 0.477 456 V N 1.292 121.066 119.914 -0.234 0.000 2.808 456 V HA 0.460 4.579 4.120 -0.000 0.000 0.308 456 V C -1.224 174.618 176.094 -0.422 0.000 1.099 456 V CA -0.826 61.315 62.300 -0.266 0.000 0.920 456 V CB 2.071 33.804 31.823 -0.151 0.000 1.014 456 V HN 0.738 nan 8.190 nan 0.000 0.425 457 H N 3.762 122.841 119.070 0.014 0.000 2.717 457 H HA 0.584 5.140 4.556 -0.000 0.000 0.366 457 H C -1.271 174.060 175.328 0.006 0.000 1.132 457 H CA -0.649 55.410 56.048 0.019 0.000 1.180 457 H CB 2.527 32.312 29.762 0.037 0.000 1.678 457 H HN 0.396 nan 8.280 nan 0.000 0.537 458 I N 3.830 124.477 120.570 0.128 0.000 2.331 458 I HA 0.194 4.363 4.170 -0.000 0.000 0.292 458 I C 0.740 176.896 176.117 0.065 0.000 0.998 458 I CA -0.305 61.036 61.300 0.067 0.000 1.267 458 I CB 0.721 38.745 38.000 0.040 0.000 1.386 458 I HN 0.384 nan 8.210 nan 0.000 0.476 459 I N 2.050 122.648 120.570 0.047 0.000 2.750 459 I HA 0.583 4.753 4.170 -0.000 0.000 0.308 459 I C 0.145 176.244 176.117 -0.030 0.000 1.016 459 I CA -0.726 60.592 61.300 0.030 0.000 1.098 459 I CB 1.966 39.999 38.000 0.056 0.000 1.279 459 I HN 0.564 nan 8.210 nan 0.000 0.454 460 D N 0.746 121.114 120.400 -0.054 0.000 2.340 460 D HA 0.090 4.730 4.640 -0.000 0.000 0.220 460 D C -0.135 175.894 176.300 -0.451 0.000 1.039 460 D CA 0.524 54.403 54.000 -0.203 0.000 0.866 460 D CB -0.294 40.386 40.800 -0.199 0.000 0.913 460 D HN 0.733 nan 8.370 nan 0.000 0.523 461 H N -1.601 117.387 119.070 -0.136 0.000 2.961 461 H HA 0.520 5.076 4.556 -0.000 0.000 0.371 461 H C -1.065 174.177 175.328 -0.144 0.000 1.190 461 H CA -1.020 54.925 56.048 -0.172 0.000 1.138 461 H CB 2.234 31.909 29.762 -0.144 0.000 1.816 461 H HN -0.250 nan 8.280 nan 0.000 0.551 462 V N 3.792 123.668 119.914 -0.063 0.000 2.385 462 V HA 0.143 4.262 4.120 -0.000 0.000 0.269 462 V C 0.382 176.508 176.094 0.053 0.000 1.043 462 V CA -0.526 61.700 62.300 -0.124 0.000 0.906 462 V CB 0.237 31.780 31.823 -0.467 0.000 0.995 462 V HN 0.466 nan 8.190 nan 0.000 0.467 463 L N 3.968 125.240 121.223 0.083 0.000 2.482 463 L HA 0.374 4.714 4.340 -0.000 0.000 0.273 463 L C 1.591 178.427 176.870 -0.057 0.000 1.228 463 L CA 0.953 55.691 54.840 -0.170 0.000 0.827 463 L CB -0.034 41.674 42.059 -0.586 0.000 1.099 463 L HN 0.933 nan 8.230 nan 0.000 0.494 464 G N 1.695 110.440 108.800 -0.092 0.000 2.168 464 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.263 464 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.263 464 G C -0.046 174.848 174.900 -0.010 0.000 0.977 464 G CA 0.095 45.167 45.100 -0.045 0.000 0.659 464 G HN 0.406 nan 8.290 nan 0.000 0.533 465 V N 1.535 121.450 119.914 0.001 0.000 2.380 465 V HA 0.342 4.462 4.120 -0.000 0.000 0.268 465 V C -1.987 174.131 176.094 0.039 0.000 1.008 465 V CA -1.456 60.859 62.300 0.025 0.000 0.823 465 V CB 1.669 33.518 31.823 0.043 0.000 1.053 465 V HN 0.119 nan 8.190 nan 0.000 0.446 466 P HA 0.023 nan 4.420 nan 0.000 0.264 466 P C -0.305 176.992 177.300 -0.005 0.000 1.183 466 P CA 0.386 63.432 63.100 -0.090 0.000 0.763 466 P CB 0.097 31.725 31.700 -0.120 0.000 0.807 467 Y N 0.083 120.331 120.300 -0.087 0.000 2.706 467 Y HA 0.461 5.011 4.550 -0.000 0.000 0.255 467 Y C -0.203 175.652 175.900 -0.074 0.000 1.163 467 Y CA -0.675 57.388 58.100 -0.062 0.000 1.174 467 Y CB -0.384 38.047 38.460 -0.047 0.000 1.200 467 Y HN 0.257 nan 8.280 nan 0.000 0.544 468 T N -1.700 112.674 114.554 -0.300 0.000 2.900 468 T HA 0.549 4.899 4.350 -0.000 0.000 0.303 468 T C -0.067 174.533 174.700 -0.167 0.000 1.142 468 T CA -0.281 61.669 62.100 -0.250 0.000 1.007 468 T CB 1.912 70.537 68.868 -0.404 0.000 1.156 468 T HN 0.341 nan 8.240 nan 0.000 0.490 469 T N -0.407 114.079 114.554 -0.112 0.000 2.788 469 T HA 0.398 4.748 4.350 -0.000 0.000 0.280 469 T C 1.640 176.274 174.700 -0.109 0.000 0.984 469 T CA -0.361 61.690 62.100 -0.081 0.000 0.972 469 T CB 0.491 69.326 68.868 -0.055 0.000 1.039 469 T HN 0.456 nan 8.240 nan 0.000 0.530 470 V N 1.132 120.990 119.914 -0.092 0.000 2.278 470 V HA -0.165 3.955 4.120 -0.000 0.000 0.251 470 V C 2.586 178.623 176.094 -0.095 0.000 1.062 470 V CA 2.248 64.493 62.300 -0.091 0.000 1.038 470 V CB -1.155 30.599 31.823 -0.115 0.000 0.646 470 V HN 0.825 nan 8.190 nan 0.000 0.447 471 L N 1.247 122.396 121.223 -0.123 0.000 2.042 471 L HA -0.054 4.286 4.340 -0.000 0.000 0.210 471 L C 2.359 179.154 176.870 -0.125 0.000 1.076 471 L CA 2.517 57.304 54.840 -0.090 0.000 0.749 471 L CB -1.336 40.669 42.059 -0.090 0.000 0.893 471 L HN 0.277 nan 8.230 nan 0.000 0.432 472 G N -0.778 107.944 108.800 -0.131 0.000 2.442 472 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.219 472 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.219 472 G C 1.741 176.516 174.900 -0.210 0.000 1.141 472 G CA 0.718 45.725 45.100 -0.156 0.000 0.763 472 G HN 0.240 nan 8.290 nan 0.000 0.554 473 K N 0.314 120.591 120.400 -0.205 0.000 2.025 473 K HA 0.140 4.460 4.320 -0.000 0.000 0.207 473 K C 2.632 179.107 176.600 -0.208 0.000 1.049 473 K CA 0.617 56.775 56.287 -0.215 0.000 0.933 473 K CB -0.692 31.696 32.500 -0.187 0.000 0.714 473 K HN 0.360 nan 8.250 nan 0.000 0.438 474 L N 1.311 122.424 121.223 -0.183 0.000 2.129 474 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 474 L C 2.198 178.734 176.870 -0.556 0.000 1.087 474 L CA 1.750 56.473 54.840 -0.195 0.000 0.757 474 L CB -0.369 41.695 42.059 0.009 0.000 0.896 474 L HN 0.352 nan 8.230 nan 0.000 0.434 475 E N -1.029 118.710 120.200 -0.767 0.000 2.318 475 E HA -0.083 4.267 4.350 -0.000 0.000 0.193 475 E C 1.866 178.192 176.600 -0.457 0.000 0.998 475 E CA 1.004 56.765 56.400 -1.063 0.000 0.859 475 E CB -0.054 29.122 29.700 -0.873 0.000 0.812 475 E HN 0.456 nan 8.360 nan 0.000 0.492 476 S N 0.011 115.531 115.700 -0.300 0.000 2.535 476 S HA 0.007 4.477 4.470 -0.000 0.000 0.214 476 S C 0.452 174.976 174.600 -0.126 0.000 0.980 476 S CA -0.291 57.803 58.200 -0.176 0.000 0.907 476 S CB 0.186 63.294 63.200 -0.154 0.000 0.790 476 S HN 0.073 nan 8.310 nan 0.000 0.510 477 D N 2.659 122.983 120.400 -0.126 0.000 2.412 477 D HA 0.374 5.014 4.640 -0.000 0.000 0.224 477 D C -2.028 174.266 176.300 -0.009 0.000 1.093 477 D CA -2.235 51.732 54.000 -0.055 0.000 0.850 477 D CB 1.892 42.662 40.800 -0.049 0.000 1.046 477 D HN -0.023 nan 8.370 nan 0.000 0.507 478 P HA -0.110 nan 4.420 nan 0.000 0.219 478 P C 1.559 178.898 177.300 0.066 0.000 1.146 478 P CA 0.804 63.931 63.100 0.045 0.000 0.808 478 P CB 0.196 31.927 31.700 0.051 0.000 0.779 479 M N -1.934 117.713 119.600 0.078 0.000 2.374 479 M HA -0.029 4.451 4.480 -0.000 0.000 0.264 479 M C 1.422 177.774 176.300 0.087 0.000 1.067 479 M CA 1.574 56.924 55.300 0.084 0.000 1.103 479 M CB -0.248 32.421 32.600 0.114 0.000 1.402 479 M HN -0.104 nan 8.290 nan 0.000 0.444 480 M N -1.322 118.326 119.600 0.080 0.000 2.371 480 M HA 0.055 4.535 4.480 -0.000 0.000 0.246 480 M C 1.938 178.334 176.300 0.161 0.000 1.103 480 M CA 0.209 55.567 55.300 0.096 0.000 1.010 480 M CB 0.061 32.684 32.600 0.037 0.000 1.457 480 M HN 0.335 nan 8.290 nan 0.000 0.486 481 S N 0.932 116.723 115.700 0.152 0.000 2.380 481 S HA -0.232 4.237 4.470 -0.000 0.000 0.229 481 S C 1.342 176.075 174.600 0.222 0.000 1.043 481 S CA 2.035 60.353 58.200 0.196 0.000 1.038 481 S CB -0.327 62.952 63.200 0.132 0.000 0.872 481 S HN 0.400 nan 8.310 nan 0.000 0.456 482 D N 1.141 121.673 120.400 0.221 0.000 2.084 482 D HA -0.007 4.633 4.640 -0.000 0.000 0.196 482 D C 2.253 178.654 176.300 0.168 0.000 0.985 482 D CA 1.841 55.985 54.000 0.239 0.000 0.826 482 D CB -1.135 39.854 40.800 0.315 0.000 0.978 482 D HN 0.478 nan 8.370 nan 0.000 0.456 483 T N 0.070 114.772 114.554 0.247 0.000 2.759 483 T HA -0.202 4.148 4.350 -0.000 0.000 0.269 483 T C 1.757 176.535 174.700 0.130 0.000 1.042 483 T CA 0.953 63.162 62.100 0.182 0.000 1.140 483 T CB -0.382 68.624 68.868 0.230 0.000 0.864 483 T HN 0.207 nan 8.240 nan 0.000 0.455 484 Y N 2.014 122.351 120.300 0.061 0.000 2.200 484 Y HA 0.003 4.553 4.550 -0.000 0.000 0.290 484 Y C 2.333 178.240 175.900 0.011 0.000 1.137 484 Y CA 1.319 59.447 58.100 0.048 0.000 1.163 484 Y CB -0.266 38.212 38.460 0.030 0.000 0.988 484 Y HN 0.047 nan 8.280 nan 0.000 0.518 485 K N 0.028 120.333 120.400 -0.159 0.000 2.057 485 K HA -0.198 4.122 4.320 -0.000 0.000 0.206 485 K C 2.353 178.846 176.600 -0.178 0.000 1.050 485 K CA 1.602 57.735 56.287 -0.256 0.000 0.935 485 K CB -0.334 32.186 32.500 0.034 0.000 0.715 485 K HN 0.446 nan 8.250 nan 0.000 0.439 486 M N -0.015 119.507 119.600 -0.129 0.000 2.213 486 M HA -0.068 4.412 4.480 -0.000 0.000 0.263 486 M C 1.591 177.813 176.300 -0.131 0.000 1.062 486 M CA 1.882 57.013 55.300 -0.282 0.000 1.105 486 M CB -0.117 31.958 32.600 -0.875 0.000 1.385 486 M HN 0.326 nan 8.290 nan 0.000 0.417 487 G N -0.341 108.373 108.800 -0.144 0.000 2.848 487 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.208 487 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.208 487 G C 1.400 176.246 174.900 -0.090 0.000 1.152 487 G CA 0.182 45.265 45.100 -0.028 0.000 0.789 487 G HN 0.444 nan 8.290 nan 0.000 0.531 488 K N -0.456 119.769 120.400 -0.291 0.000 2.166 488 K HA 0.146 4.466 4.320 -0.000 0.000 0.201 488 K C 1.867 178.181 176.600 -0.478 0.000 1.052 488 K CA 0.191 56.196 56.287 -0.471 0.000 0.969 488 K CB -0.125 31.973 32.500 -0.670 0.000 0.761 488 K HN 0.299 nan 8.250 nan 0.000 0.459 489 F N 1.455 121.245 119.950 -0.267 0.000 2.192 489 F HA -0.235 4.292 4.527 -0.000 0.000 0.301 489 F C 2.415 178.135 175.800 -0.134 0.000 1.079 489 F CA 1.448 59.330 58.000 -0.198 0.000 1.303 489 F CB -0.336 38.565 39.000 -0.164 0.000 1.024 489 F HN 0.054 nan 8.300 nan 0.000 0.494 490 S N -2.614 113.133 115.700 0.079 0.000 2.559 490 S HA 0.092 4.562 4.470 -0.000 0.000 0.226 490 S C 0.330 175.054 174.600 0.207 0.000 1.000 490 S CA -0.129 58.160 58.200 0.148 0.000 0.948 490 S CB -0.567 62.713 63.200 0.133 0.000 0.870 490 S HN 0.524 nan 8.310 nan 0.000 0.497 491 H N -0.499 118.583 119.070 0.021 0.000 2.936 491 H HA -0.186 4.370 4.556 -0.000 0.000 0.276 491 H C 0.414 175.733 175.328 -0.016 0.000 1.216 491 H CA 0.925 56.963 56.048 -0.016 0.000 1.132 491 H CB -2.003 27.742 29.762 -0.027 0.000 1.303 491 H HN 0.611 nan 8.280 nan 0.000 0.370 492 F N 2.264 122.174 119.950 -0.066 0.000 2.216 492 F HA -0.145 4.381 4.527 -0.000 0.000 0.300 492 F C 1.843 177.552 175.800 -0.152 0.000 1.085 492 F CA 1.717 59.640 58.000 -0.129 0.000 1.326 492 F CB 0.072 38.992 39.000 -0.133 0.000 1.027 492 F HN 0.048 nan 8.300 nan 0.000 0.497 493 N N 0.917 119.603 118.700 -0.024 0.000 2.166 493 N HA -0.176 4.564 4.740 -0.000 0.000 0.186 493 N C 1.295 176.697 175.510 -0.180 0.000 1.019 493 N CA 1.478 54.474 53.050 -0.091 0.000 0.856 493 N CB -0.810 37.701 38.487 0.040 0.000 0.993 493 N HN 0.318 nan 8.380 nan 0.000 0.426 494 D N 1.415 121.746 120.400 -0.115 0.000 2.192 494 D HA -0.254 4.386 4.640 -0.000 0.000 0.189 494 D C 2.040 178.253 176.300 -0.145 0.000 1.007 494 D CA 1.608 55.559 54.000 -0.083 0.000 0.859 494 D CB -0.577 40.211 40.800 -0.020 0.000 0.936 494 D HN 0.622 nan 8.370 nan 0.000 0.447 495 Q N 0.390 120.050 119.800 -0.232 0.000 2.234 495 Q HA -0.128 4.211 4.340 -0.000 0.000 0.206 495 Q C 1.975 177.784 176.000 -0.318 0.000 0.980 495 Q CA 0.965 56.644 55.803 -0.207 0.000 0.869 495 Q CB -0.546 28.039 28.738 -0.255 0.000 0.912 495 Q HN 0.340 nan 8.270 nan 0.000 0.436 496 L N 0.753 121.641 121.223 -0.558 0.000 2.633 496 L HA -0.035 4.305 4.340 -0.000 0.000 0.235 496 L C 1.555 178.192 176.870 -0.388 0.000 1.163 496 L CA 0.334 54.702 54.840 -0.786 0.000 0.859 496 L CB -0.452 41.247 42.059 -0.599 0.000 0.973 496 L HN 0.297 nan 8.230 nan 0.000 0.451 497 N N -0.336 118.253 118.700 -0.186 0.000 2.356 497 N HA -0.054 4.686 4.740 -0.000 0.000 0.178 497 N C 0.727 176.245 175.510 0.014 0.000 1.075 497 N CA -0.003 53.005 53.050 -0.071 0.000 0.889 497 N CB 0.205 38.665 38.487 -0.046 0.000 0.999 497 N HN 0.148 nan 8.380 nan 0.000 0.464 498 N N 0.494 119.238 118.700 0.073 0.000 2.412 498 N HA -0.081 4.659 4.740 -0.000 0.000 0.258 498 N C 0.452 176.070 175.510 0.180 0.000 1.236 498 N CA 0.878 54.015 53.050 0.145 0.000 0.882 498 N CB 0.759 39.374 38.487 0.213 0.000 1.066 498 N HN 0.291 nan 8.380 nan 0.000 0.465 499 T N 0.470 115.082 114.554 0.097 0.000 3.069 499 T HA 0.094 4.444 4.350 -0.000 0.000 0.252 499 T C 1.126 175.849 174.700 0.039 0.000 1.053 499 T CA 0.222 62.366 62.100 0.072 0.000 0.964 499 T CB 0.123 69.017 68.868 0.043 0.000 1.005 499 T HN 0.530 nan 8.240 nan 0.000 0.532 500 Q N 0.359 120.176 119.800 0.029 0.000 2.425 500 Q HA 0.235 4.575 4.340 -0.000 0.000 0.204 500 Q C 0.514 176.482 176.000 -0.054 0.000 0.933 500 Q CA 0.225 56.025 55.803 -0.006 0.000 0.939 500 Q CB 0.420 29.158 28.738 0.001 0.000 1.044 500 Q HN 0.334 nan 8.270 nan 0.000 0.513 501 R N 0.069 120.508 120.500 -0.102 0.000 2.939 501 R HA 0.515 4.855 4.340 -0.000 0.000 0.254 501 R C -0.385 175.716 176.300 -0.332 0.000 1.123 501 R CA -0.872 55.056 56.100 -0.286 0.000 1.020 501 R CB 0.997 30.974 30.300 -0.539 0.000 1.206 501 R HN -0.135 nan 8.270 nan 0.000 0.491 502 R N 1.122 121.375 120.500 -0.411 0.000 2.451 502 R HA 0.422 4.762 4.340 -0.000 0.000 0.307 502 R C -0.962 175.160 176.300 -0.296 0.000 0.965 502 R CA -0.535 55.425 56.100 -0.233 0.000 0.865 502 R CB 0.815 31.047 30.300 -0.113 0.000 1.174 502 R HN 0.382 nan 8.270 nan 0.000 0.455 503 F N 0.217 120.173 119.950 0.010 0.000 2.450 503 F HA 0.421 4.948 4.527 -0.000 0.000 0.332 503 F C 0.890 176.709 175.800 0.032 0.000 1.093 503 F CA -0.588 57.427 58.000 0.025 0.000 1.003 503 F CB 1.920 40.909 39.000 -0.018 0.000 1.151 503 F HN 0.125 nan 8.300 nan 0.000 0.474 504 T N 2.602 117.318 114.554 0.270 0.000 3.060 504 T HA 0.183 4.533 4.350 -0.000 0.000 0.367 504 T C -1.217 173.563 174.700 0.134 0.000 1.229 504 T CA -0.357 61.815 62.100 0.120 0.000 1.104 504 T CB -0.278 68.703 68.868 0.188 0.000 1.083 504 T HN 0.510 nan 8.240 nan 0.000 0.524 505 Y N 2.961 123.211 120.300 -0.083 0.000 2.367 505 Y HA 0.415 4.965 4.550 -0.000 0.000 0.342 505 Y C -0.779 175.050 175.900 -0.118 0.000 0.979 505 Y CA -1.511 56.595 58.100 0.010 0.000 1.161 505 Y CB 0.451 38.938 38.460 0.044 0.000 1.155 505 Y HN 0.469 nan 8.280 nan 0.000 0.503 506 F N 5.724 125.885 119.950 0.351 0.000 2.423 506 F HA 0.226 4.753 4.527 -0.000 0.000 0.356 506 F C -0.192 175.572 175.800 -0.060 0.000 1.170 506 F CA -0.508 57.590 58.000 0.162 0.000 1.163 506 F CB 0.335 39.435 39.000 0.165 0.000 1.318 506 F HN 0.123 nan 8.300 nan 0.000 0.569 507 V N 5.954 125.771 119.914 -0.163 0.000 2.348 507 V HA 0.263 4.383 4.120 -0.000 0.000 0.270 507 V C -2.120 173.887 176.094 -0.146 0.000 1.037 507 V CA -2.089 60.009 62.300 -0.336 0.000 0.872 507 V CB 0.979 32.563 31.823 -0.398 0.000 1.002 507 V HN 0.408 nan 8.190 nan 0.000 0.464 508 P HA 0.201 nan 4.420 nan 0.000 0.271 508 P C -0.162 177.047 177.300 -0.153 0.000 1.216 508 P CA -0.333 62.591 63.100 -0.294 0.000 0.771 508 P CB 0.491 31.719 31.700 -0.786 0.000 0.864 509 R N 2.241 122.678 120.500 -0.106 0.000 2.649 509 R HA 0.215 4.555 4.340 -0.000 0.000 0.270 509 R C 0.191 176.506 176.300 0.026 0.000 1.105 509 R CA -0.332 55.758 56.100 -0.017 0.000 1.193 509 R CB -0.001 30.264 30.300 -0.058 0.000 1.120 509 R HN 0.245 nan 8.270 nan 0.000 0.561 510 D N 0.614 121.072 120.400 0.097 0.000 2.116 510 D HA -0.196 4.444 4.640 -0.000 0.000 0.193 510 D C 1.601 177.958 176.300 0.094 0.000 0.998 510 D CA 1.750 55.846 54.000 0.159 0.000 0.836 510 D CB -0.135 40.728 40.800 0.104 0.000 0.951 510 D HN 0.613 nan 8.370 nan 0.000 0.449 511 K N 0.161 120.558 120.400 -0.005 0.000 2.113 511 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 511 K C 2.057 178.645 176.600 -0.020 0.000 1.047 511 K CA 1.571 57.837 56.287 -0.034 0.000 0.928 511 K CB -0.378 32.056 32.500 -0.110 0.000 0.716 511 K HN 0.188 nan 8.250 nan 0.000 0.446 512 G N 0.107 108.863 108.800 -0.074 0.000 2.421 512 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.216 512 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.216 512 G C 1.110 175.901 174.900 -0.182 0.000 1.171 512 G CA 0.763 45.771 45.100 -0.153 0.000 0.775 512 G HN 0.462 nan 8.290 nan 0.000 0.543 513 W N 0.896 122.205 121.300 0.016 0.000 2.402 513 W HA 0.049 4.709 4.660 -0.000 0.000 0.286 513 W C 3.076 179.655 176.519 0.099 0.000 1.221 513 W CA 0.816 58.226 57.345 0.109 0.000 1.257 513 W CB 0.037 29.637 29.460 0.232 0.000 1.120 513 W HN 0.263 nan 8.180 nan 0.000 0.551 514 Q N 0.465 120.391 119.800 0.210 0.000 2.124 514 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 514 Q C 1.978 177.984 176.000 0.009 0.000 0.977 514 Q CA 1.392 57.219 55.803 0.040 0.000 0.850 514 Q CB -0.290 28.456 28.738 0.013 0.000 0.901 514 Q HN 0.309 nan 8.270 nan 0.000 0.429 515 K N -0.204 120.236 120.400 0.067 0.000 2.097 515 K HA -0.078 4.242 4.320 -0.000 0.000 0.205 515 K C 2.115 178.802 176.600 0.146 0.000 1.050 515 K CA 1.493 57.838 56.287 0.096 0.000 0.938 515 K CB -0.032 32.575 32.500 0.179 0.000 0.718 515 K HN 0.122 nan 8.250 nan 0.000 0.442 516 T N 1.253 115.928 114.554 0.202 0.000 2.833 516 T HA -0.133 4.217 4.350 -0.000 0.000 0.269 516 T C 1.640 176.454 174.700 0.189 0.000 1.054 516 T CA 0.969 63.225 62.100 0.261 0.000 1.135 516 T CB -0.044 69.014 68.868 0.317 0.000 0.869 516 T HN 0.231 nan 8.240 nan 0.000 0.466 517 E N 1.100 121.282 120.200 -0.030 0.000 2.106 517 E HA -0.061 4.289 4.350 -0.000 0.000 0.192 517 E C 2.115 178.637 176.600 -0.130 0.000 0.984 517 E CA 0.843 57.042 56.400 -0.334 0.000 0.806 517 E CB -0.193 29.030 29.700 -0.795 0.000 0.750 517 E HN 0.484 nan 8.360 nan 0.000 0.458 518 L N 0.706 121.870 121.223 -0.100 0.000 2.109 518 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 518 L C 2.233 179.029 176.870 -0.122 0.000 1.086 518 L CA 1.022 55.807 54.840 -0.090 0.000 0.760 518 L CB -0.293 41.720 42.059 -0.077 0.000 0.910 518 L HN -0.019 nan 8.230 nan 0.000 0.437 519 D N -0.444 119.837 120.400 -0.198 0.000 2.123 519 D HA -0.109 4.531 4.640 -0.000 0.000 0.200 519 D C 0.155 176.125 176.300 -0.549 0.000 0.976 519 D CA 1.482 55.185 54.000 -0.496 0.000 0.831 519 D CB 0.157 40.447 40.800 -0.850 0.000 0.974 519 D HN 0.342 nan 8.370 nan 0.000 0.469 520 Y N -0.334 120.025 120.300 0.099 0.000 2.535 520 Y HA 0.222 4.772 4.550 -0.000 0.000 0.351 520 Y C -1.757 174.202 175.900 0.098 0.000 1.050 520 Y CA -1.651 56.504 58.100 0.090 0.000 1.168 520 Y CB 1.540 40.065 38.460 0.109 0.000 1.116 520 Y HN -0.105 nan 8.280 nan 0.000 0.654 521 P HA -0.198 nan 4.420 nan 0.000 0.216 521 P C 1.296 178.678 177.300 0.135 0.000 1.153 521 P CA 1.626 64.789 63.100 0.106 0.000 0.858 521 P CB 0.541 32.266 31.700 0.041 0.000 0.789 522 S N -0.080 115.684 115.700 0.107 0.000 2.357 522 S HA 0.015 4.485 4.470 -0.000 0.000 0.221 522 S C 2.253 176.860 174.600 0.011 0.000 1.031 522 S CA 1.159 59.390 58.200 0.051 0.000 0.982 522 S CB -0.899 62.318 63.200 0.029 0.000 0.853 522 S HN 0.196 nan 8.310 nan 0.000 0.458 523 A N 1.120 123.968 122.820 0.047 0.000 1.969 523 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 523 A C 1.923 179.518 177.584 0.018 0.000 1.169 523 A CA 1.435 53.453 52.037 -0.032 0.000 0.635 523 A CB -0.841 18.140 19.000 -0.031 0.000 0.810 523 A HN 0.663 nan 8.150 nan 0.000 0.445 524 H N 0.110 119.224 119.070 0.074 0.000 2.357 524 H HA -0.056 4.500 4.556 -0.000 0.000 0.301 524 H C 1.994 177.385 175.328 0.104 0.000 1.082 524 H CA 1.822 57.950 56.048 0.133 0.000 1.342 524 H CB -0.107 29.765 29.762 0.182 0.000 1.389 524 H HN 0.536 nan 8.280 nan 0.000 0.511 525 K N 1.040 121.530 120.400 0.148 0.000 2.147 525 K HA -0.112 4.208 4.320 -0.000 0.000 0.205 525 K C 2.155 178.708 176.600 -0.078 0.000 1.049 525 K CA 1.048 57.376 56.287 0.067 0.000 0.936 525 K CB 0.123 32.660 32.500 0.061 0.000 0.722 525 K HN 0.241 nan 8.250 nan 0.000 0.446 526 K N 0.541 120.809 120.400 -0.220 0.000 2.057 526 K HA -0.056 4.264 4.320 -0.000 0.000 0.206 526 K C 2.096 178.461 176.600 -0.392 0.000 1.050 526 K CA 1.031 57.037 56.287 -0.468 0.000 0.935 526 K CB -0.073 31.884 32.500 -0.904 0.000 0.715 526 K HN 0.157 nan 8.250 nan 0.000 0.439 527 L N -0.125 120.848 121.223 -0.416 0.000 2.187 527 L HA -0.134 4.206 4.340 -0.000 0.000 0.213 527 L C 0.935 177.205 176.870 -1.000 0.000 1.100 527 L CA 1.009 55.464 54.840 -0.641 0.000 0.765 527 L CB -0.133 41.477 42.059 -0.747 0.000 0.904 527 L HN 0.086 nan 8.230 nan 0.000 0.437 528 F N -0.480 119.067 119.950 -0.672 0.000 2.983 528 F HA 0.349 4.876 4.527 -0.000 0.000 0.307 528 F C 0.278 175.561 175.800 -0.862 0.000 1.218 528 F CA 0.007 57.527 58.000 -0.800 0.000 1.323 528 F CB 0.007 38.773 39.000 -0.390 0.000 0.989 528 F HN -0.086 nan 8.300 nan 0.000 0.509 529 M N -0.637 118.479 119.600 -0.807 0.000 2.327 529 M HA 0.433 4.913 4.480 -0.000 0.000 0.298 529 M C 0.967 177.054 176.300 -0.355 0.000 1.065 529 M CA -0.515 54.575 55.300 -0.351 0.000 0.916 529 M CB 2.172 34.815 32.600 0.070 0.000 1.630 529 M HN 0.125 nan 8.290 nan 0.000 0.442 530 A N 1.301 124.100 122.820 -0.034 0.000 1.978 530 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 530 A C 1.497 179.046 177.584 -0.058 0.000 1.170 530 A CA 1.815 53.917 52.037 0.110 0.000 0.636 530 A CB -0.432 18.681 19.000 0.189 0.000 0.810 530 A HN 0.921 nan 8.150 nan 0.000 0.448 531 D N -0.970 119.336 120.400 -0.158 0.000 2.190 531 D HA -0.138 4.502 4.640 -0.000 0.000 0.200 531 D C 0.304 176.188 176.300 -0.693 0.000 0.992 531 D CA 1.174 54.896 54.000 -0.462 0.000 0.854 531 D CB -0.157 40.221 40.800 -0.703 0.000 0.936 531 D HN 0.540 nan 8.370 nan 0.000 0.462 532 F N -0.238 119.602 119.950 -0.185 0.000 2.772 532 F HA 0.132 4.659 4.527 -0.000 0.000 0.302 532 F C 1.938 177.606 175.800 -0.220 0.000 1.136 532 F CA -0.385 57.460 58.000 -0.259 0.000 1.322 532 F CB -0.130 38.733 39.000 -0.229 0.000 0.967 532 F HN -0.196 nan 8.300 nan 0.000 0.513 533 S N -0.182 115.499 115.700 -0.031 0.000 2.392 533 S HA -0.385 4.085 4.470 -0.000 0.000 0.232 533 S C 2.083 176.711 174.600 0.048 0.000 1.041 533 S CA 1.715 59.923 58.200 0.013 0.000 1.026 533 S CB -1.094 62.154 63.200 0.081 0.000 0.845 533 S HN 0.558 nan 8.310 nan 0.000 0.465 534 Y N 2.705 122.973 120.300 -0.054 0.000 2.128 534 Y HA -0.202 4.348 4.550 -0.000 0.000 0.284 534 Y C 2.201 178.153 175.900 0.088 0.000 1.154 534 Y CA 1.804 59.903 58.100 -0.002 0.000 1.149 534 Y CB -1.166 37.269 38.460 -0.042 0.000 0.976 534 Y HN 0.502 nan 8.280 nan 0.000 0.505 535 H N -0.821 118.098 119.070 -0.252 0.000 2.293 535 H HA -0.143 4.413 4.556 -0.000 0.000 0.300 535 H C 2.547 177.695 175.328 -0.301 0.000 1.082 535 H CA 1.480 57.319 56.048 -0.347 0.000 1.308 535 H CB -0.202 29.487 29.762 -0.122 0.000 1.375 535 H HN 0.470 nan 8.280 nan 0.000 0.495 536 S N 0.959 116.583 115.700 -0.126 0.000 2.383 536 S HA -0.230 4.240 4.470 -0.000 0.000 0.229 536 S C 2.014 176.453 174.600 -0.267 0.000 1.030 536 S CA 1.615 59.657 58.200 -0.262 0.000 1.002 536 S CB -0.187 62.793 63.200 -0.367 0.000 0.829 536 S HN 0.325 nan 8.310 nan 0.000 0.467 537 K N 1.276 121.562 120.400 -0.190 0.000 2.057 537 K HA -0.025 4.295 4.320 -0.000 0.000 0.206 537 K C 2.441 178.940 176.600 -0.169 0.000 1.050 537 K CA 1.330 57.516 56.287 -0.170 0.000 0.935 537 K CB -0.570 31.942 32.500 0.021 0.000 0.715 537 K HN 0.361 nan 8.250 nan 0.000 0.439 538 S N 0.215 115.810 115.700 -0.175 0.000 2.382 538 S HA -0.100 4.370 4.470 -0.000 0.000 0.228 538 S C 1.852 176.403 174.600 -0.081 0.000 1.027 538 S CA 1.149 59.269 58.200 -0.133 0.000 0.991 538 S CB -0.262 62.762 63.200 -0.294 0.000 0.823 538 S HN 0.291 nan 8.310 nan 0.000 0.469 539 I N 1.259 121.761 120.570 -0.113 0.000 2.202 539 I HA -0.083 4.087 4.170 -0.000 0.000 0.242 539 I C 2.199 178.357 176.117 0.070 0.000 1.091 539 I CA 0.976 62.266 61.300 -0.017 0.000 1.368 539 I CB -1.410 36.575 38.000 -0.024 0.000 1.058 539 I HN 0.333 nan 8.210 nan 0.000 0.410 540 L N 0.813 121.927 121.223 -0.181 0.000 2.056 540 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 540 L C 2.468 179.267 176.870 -0.119 0.000 1.078 540 L CA 1.538 56.181 54.840 -0.328 0.000 0.749 540 L CB -1.158 40.216 42.059 -1.143 0.000 0.901 540 L HN 0.305 nan 8.230 nan 0.000 0.433 541 E N -0.833 119.318 120.200 -0.082 0.000 2.267 541 E HA -0.252 4.098 4.350 -0.000 0.000 0.197 541 E C 2.195 178.931 176.600 0.228 0.000 0.998 541 E CA 0.670 57.220 56.400 0.249 0.000 0.830 541 E CB -0.175 29.689 29.700 0.274 0.000 0.751 541 E HN 0.375 nan 8.360 nan 0.000 0.491 542 R N 0.390 120.982 120.500 0.154 0.000 2.148 542 R HA -0.108 4.232 4.340 -0.000 0.000 0.223 542 R C 1.115 177.401 176.300 -0.023 0.000 1.088 542 R CA 1.124 57.248 56.100 0.040 0.000 0.985 542 R CB 0.048 30.303 30.300 -0.075 0.000 0.880 542 R HN 0.256 nan 8.270 nan 0.000 0.451 543 H N -0.914 118.227 119.070 0.118 0.000 2.553 543 H HA 0.124 4.680 4.556 -0.000 0.000 0.265 543 H C -0.567 175.080 175.328 0.531 0.000 0.964 543 H CA 0.089 56.308 56.048 0.285 0.000 1.156 543 H CB 0.416 30.395 29.762 0.362 0.000 1.411 543 H HN 0.003 nan 8.280 nan 0.000 0.558 544 L N 1.431 122.940 121.223 0.477 0.000 2.276 544 L HA 0.581 4.921 4.340 -0.000 0.000 0.286 544 L C -0.306 176.767 176.870 0.338 0.000 1.024 544 L CA -0.828 54.238 54.840 0.377 0.000 0.826 544 L CB 0.378 42.570 42.059 0.220 0.000 1.211 544 L HN 0.035 nan 8.230 nan 0.000 0.422 545 A N 6.765 129.795 122.820 0.350 0.000 2.289 545 A HA 0.714 5.034 4.320 -0.000 0.000 0.298 545 A C -0.492 177.221 177.584 0.215 0.000 1.208 545 A CA -0.358 51.834 52.037 0.259 0.000 0.845 545 A CB 0.055 19.202 19.000 0.246 0.000 1.125 545 A HN 0.691 nan 8.150 nan 0.000 0.517 546 I N 3.116 123.773 120.570 0.145 0.000 2.410 546 I HA 0.463 4.633 4.170 -0.000 0.000 0.286 546 I C 0.343 176.465 176.117 0.009 0.000 1.009 546 I CA -0.064 61.241 61.300 0.008 0.000 1.111 546 I CB 1.698 39.706 38.000 0.013 0.000 1.262 546 I HN 0.802 nan 8.210 nan 0.000 0.443 547 S N 2.627 118.317 115.700 -0.017 0.000 2.790 547 S HA 0.315 4.785 4.470 -0.000 0.000 0.292 547 S C 0.147 174.719 174.600 -0.045 0.000 1.197 547 S CA -0.576 57.638 58.200 0.023 0.000 0.851 547 S CB 1.505 64.803 63.200 0.164 0.000 1.217 547 S HN 0.628 nan 8.310 nan 0.000 0.526 548 D N 0.212 120.597 120.400 -0.024 0.000 2.317 548 D HA 0.078 4.718 4.640 -0.000 0.000 0.211 548 D C 0.523 176.779 176.300 -0.074 0.000 0.966 548 D CA 0.590 54.559 54.000 -0.052 0.000 0.876 548 D CB -0.261 40.522 40.800 -0.029 0.000 0.927 548 D HN 0.757 nan 8.370 nan 0.000 0.519 549 K N 0.064 120.406 120.400 -0.097 0.000 2.433 549 K HA 0.459 4.779 4.320 -0.000 0.000 0.252 549 K C -0.660 175.792 176.600 -0.246 0.000 1.015 549 K CA -1.012 55.165 56.287 -0.184 0.000 0.860 549 K CB 1.870 34.217 32.500 -0.254 0.000 1.359 549 K HN 0.008 nan 8.250 nan 0.000 0.452 550 E N 0.728 120.772 120.200 -0.261 0.000 2.202 550 E HA 0.268 4.618 4.350 -0.000 0.000 0.272 550 E C -1.351 175.054 176.600 -0.325 0.000 0.951 550 E CA -0.988 55.312 56.400 -0.168 0.000 0.813 550 E CB 0.969 30.628 29.700 -0.069 0.000 1.151 550 E HN 0.468 nan 8.360 nan 0.000 0.398 551 Y N 1.086 121.376 120.300 -0.018 0.000 2.331 551 Y HA 0.219 4.769 4.550 -0.000 0.000 0.338 551 Y C 0.708 176.627 175.900 0.032 0.000 0.976 551 Y CA -0.745 57.330 58.100 -0.042 0.000 1.137 551 Y CB 1.784 40.189 38.460 -0.092 0.000 1.172 551 Y HN 0.552 nan 8.280 nan 0.000 0.478 552 T N -0.784 113.823 114.554 0.089 0.000 2.899 552 T HA 0.152 4.502 4.350 -0.000 0.000 0.284 552 T C 1.162 175.853 174.700 -0.015 0.000 1.004 552 T CA -0.817 61.332 62.100 0.082 0.000 1.043 552 T CB 0.973 69.851 68.868 0.017 0.000 1.013 552 T HN 0.681 nan 8.240 nan 0.000 0.518 553 M N 0.670 120.173 119.600 -0.163 0.000 2.202 553 M HA 0.036 4.516 4.480 -0.000 0.000 0.262 553 M C 2.131 178.225 176.300 -0.344 0.000 1.063 553 M CA 1.617 56.613 55.300 -0.507 0.000 1.097 553 M CB -0.971 31.030 32.600 -0.998 0.000 1.382 553 M HN 0.824 nan 8.290 nan 0.000 0.413 554 K N -0.589 119.710 120.400 -0.169 0.000 2.283 554 K HA -0.140 4.180 4.320 -0.000 0.000 0.202 554 K C 1.133 177.801 176.600 0.113 0.000 1.048 554 K CA 1.240 57.565 56.287 0.063 0.000 0.948 554 K CB 0.023 32.588 32.500 0.108 0.000 0.742 554 K HN 0.339 nan 8.250 nan 0.000 0.458 555 D N 0.744 121.189 120.400 0.074 0.000 2.120 555 D HA -0.111 4.529 4.640 -0.000 0.000 0.202 555 D C 1.905 178.263 176.300 0.098 0.000 0.972 555 D CA 0.895 54.976 54.000 0.135 0.000 0.837 555 D CB -0.133 40.685 40.800 0.030 0.000 0.989 555 D HN 0.171 nan 8.370 nan 0.000 0.469 556 L N 0.617 121.823 121.223 -0.028 0.000 2.079 556 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 556 L C 2.540 179.485 176.870 0.124 0.000 1.081 556 L CA 0.633 55.453 54.840 -0.032 0.000 0.752 556 L CB -0.552 41.477 42.059 -0.049 0.000 0.896 556 L HN -0.062 nan 8.230 nan 0.000 0.433 557 V N 0.160 120.167 119.914 0.155 0.000 2.307 557 V HA -0.299 3.821 4.120 -0.000 0.000 0.245 557 V C 2.624 178.848 176.094 0.217 0.000 1.045 557 V CA 2.028 64.448 62.300 0.200 0.000 1.024 557 V CB -0.534 31.443 31.823 0.257 0.000 0.651 557 V HN 0.449 nan 8.190 nan 0.000 0.449 558 K N -0.649 119.908 120.400 0.262 0.000 2.057 558 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 558 K C 2.112 178.884 176.600 0.286 0.000 1.049 558 K CA 1.774 58.213 56.287 0.253 0.000 0.931 558 K CB -0.245 32.414 32.500 0.265 0.000 0.714 558 K HN 0.327 nan 8.250 nan 0.000 0.440 559 F N 1.316 121.318 119.950 0.088 0.000 2.051 559 F HA -0.176 4.351 4.527 -0.000 0.000 0.296 559 F C 2.774 178.611 175.800 0.061 0.000 1.122 559 F CA 1.667 59.715 58.000 0.080 0.000 1.201 559 F CB -1.078 37.978 39.000 0.095 0.000 0.978 559 F HN 0.153 nan 8.300 nan 0.000 0.472 560 S N -0.859 115.006 115.700 0.276 0.000 2.547 560 S HA -0.188 4.282 4.470 -0.000 0.000 0.235 560 S C 1.776 176.447 174.600 0.119 0.000 0.980 560 S CA 1.139 59.435 58.200 0.160 0.000 0.941 560 S CB -0.485 62.790 63.200 0.125 0.000 0.763 560 S HN 0.580 nan 8.310 nan 0.000 0.532 561 Q N 0.657 120.532 119.800 0.125 0.000 2.178 561 Q HA 0.082 4.422 4.340 -0.000 0.000 0.195 561 Q C 2.066 178.102 176.000 0.060 0.000 0.960 561 Q CA 0.802 56.657 55.803 0.087 0.000 0.843 561 Q CB 0.055 28.850 28.738 0.095 0.000 0.927 561 Q HN 0.722 nan 8.270 nan 0.000 0.487 562 E N 0.376 120.606 120.200 0.049 0.000 2.072 562 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 562 E C 0.972 177.578 176.600 0.010 0.000 0.985 562 E CA 0.962 57.369 56.400 0.011 0.000 0.801 562 E CB 0.107 29.788 29.700 -0.032 0.000 0.750 562 E HN 0.238 nan 8.360 nan 0.000 0.452 563 S N -0.836 114.878 115.700 0.023 0.000 2.718 563 S HA 0.433 4.903 4.470 -0.000 0.000 0.292 563 S C 1.236 175.864 174.600 0.046 0.000 1.125 563 S CA -0.416 57.800 58.200 0.028 0.000 1.013 563 S CB 1.349 64.570 63.200 0.035 0.000 1.192 563 S HN 0.079 nan 8.310 nan 0.000 0.535 564 G N 0.932 109.758 108.800 0.043 0.000 2.616 564 G HA2 0.193 4.153 3.960 -0.000 0.000 0.215 564 G HA3 0.193 4.153 3.960 -0.000 0.000 0.215 564 G C 0.749 175.682 174.900 0.055 0.000 1.284 564 G CA 1.034 46.159 45.100 0.042 0.000 0.823 564 G HN 1.256 nan 8.290 nan 0.000 0.569 565 S N -1.900 113.834 115.700 0.057 0.000 2.837 565 S HA 0.707 5.177 4.470 -0.000 0.000 0.314 565 S C -0.900 173.753 174.600 0.089 0.000 1.098 565 S CA -0.723 57.514 58.200 0.063 0.000 0.903 565 S CB 1.840 65.062 63.200 0.037 0.000 1.310 565 S HN 0.334 nan 8.310 nan 0.000 0.581 566 V N 0.915 120.870 119.914 0.069 0.000 2.628 566 V HA 0.572 4.692 4.120 -0.000 0.000 0.306 566 V C -0.847 175.257 176.094 0.016 0.000 1.045 566 V CA -0.658 61.682 62.300 0.068 0.000 0.905 566 V CB 1.165 32.994 31.823 0.010 0.000 0.997 566 V HN 0.772 nan 8.190 nan 0.000 0.436 567 I N 5.457 126.040 120.570 0.021 0.000 2.439 567 I HA 0.494 4.664 4.170 -0.000 0.000 0.285 567 I C -0.890 175.200 176.117 -0.045 0.000 1.021 567 I CA -0.267 61.032 61.300 -0.001 0.000 1.091 567 I CB 1.569 39.589 38.000 0.032 0.000 1.242 567 I HN 0.302 nan 8.210 nan 0.000 0.439 568 L N 7.131 128.304 121.223 -0.083 0.000 2.346 568 L HA 0.605 4.945 4.340 -0.000 0.000 0.274 568 L C -2.564 174.297 176.870 -0.014 0.000 1.007 568 L CA -2.056 52.713 54.840 -0.118 0.000 0.818 568 L CB 2.179 44.104 42.059 -0.223 0.000 1.284 568 L HN 0.214 nan 8.230 nan 0.000 0.424 569 P HA 0.139 nan 4.420 nan 0.000 0.276 569 P C -0.348 177.006 177.300 0.089 0.000 1.235 569 P CA -0.188 62.943 63.100 0.053 0.000 0.772 569 P CB 1.057 32.791 31.700 0.056 0.000 0.871 570 T N -0.087 114.533 114.554 0.108 0.000 2.849 570 T HA 0.313 4.663 4.350 -0.000 0.000 0.272 570 T C 0.812 175.644 174.700 0.222 0.000 1.046 570 T CA -0.192 62.016 62.100 0.180 0.000 0.983 570 T CB -0.164 68.812 68.868 0.180 0.000 1.721 570 T HN 0.099 nan 8.240 nan 0.000 0.594 571 F N 1.415 121.435 119.950 0.115 0.000 2.060 571 F HA 0.262 4.788 4.527 -0.000 0.000 0.295 571 F C 2.544 178.393 175.800 0.082 0.000 1.120 571 F CA 1.137 59.199 58.000 0.103 0.000 1.205 571 F CB -0.100 38.983 39.000 0.138 0.000 0.986 571 F HN 0.368 nan 8.300 nan 0.000 0.470 572 R N -0.840 119.742 120.500 0.137 0.000 2.437 572 R HA 0.157 4.497 4.340 -0.000 0.000 0.257 572 R C 0.004 176.330 176.300 0.043 0.000 0.927 572 R CA 0.156 56.263 56.100 0.012 0.000 1.078 572 R CB 0.424 30.791 30.300 0.112 0.000 1.161 572 R HN 0.262 nan 8.270 nan 0.000 0.529 573 D N -0.615 119.829 120.400 0.073 0.000 4.449 573 D HA 0.226 4.866 4.640 -0.000 0.000 0.298 573 D C -0.938 175.397 176.300 0.059 0.000 1.684 573 D CA 0.143 54.179 54.000 0.060 0.000 0.981 573 D CB 1.064 41.909 40.800 0.074 0.000 1.459 573 D HN -0.002 nan 8.370 nan 0.000 0.673 574 S N -0.191 115.545 115.700 0.061 0.000 2.625 574 S HA 0.658 5.128 4.470 -0.000 0.000 0.271 574 S C -1.788 172.843 174.600 0.052 0.000 1.161 574 S CA -0.764 57.467 58.200 0.051 0.000 0.820 574 S CB 2.014 65.234 63.200 0.034 0.000 1.137 574 S HN 0.357 nan 8.310 nan 0.000 0.470 575 L N 1.288 122.529 121.223 0.030 0.000 2.356 575 L HA 0.792 5.132 4.340 -0.000 0.000 0.277 575 L C -0.672 176.202 176.870 0.007 0.000 0.996 575 L CA -0.020 54.830 54.840 0.018 0.000 0.822 575 L CB 1.968 43.998 42.059 -0.048 0.000 1.256 575 L HN 0.863 nan 8.230 nan 0.000 0.413 576 S N 6.191 121.922 115.700 0.051 0.000 2.566 576 S HA 0.811 5.281 4.470 -0.000 0.000 0.324 576 S C -0.471 174.164 174.600 0.059 0.000 1.081 576 S CA -0.581 57.636 58.200 0.028 0.000 1.105 576 S CB 0.024 63.227 63.200 0.006 0.000 0.981 576 S HN 0.582 nan 8.310 nan 0.000 0.464 577 I N 1.394 121.975 120.570 0.018 0.000 3.343 577 I HA 0.739 4.909 4.170 -0.000 0.000 0.315 577 I C -0.938 175.190 176.117 0.018 0.000 1.153 577 I CA -1.452 59.867 61.300 0.030 0.000 0.952 577 I CB 2.210 40.177 38.000 -0.055 0.000 1.287 577 I HN 0.477 nan 8.210 nan 0.000 0.472 578 R N 1.523 122.042 120.500 0.033 0.000 2.604 578 R HA 0.758 5.098 4.340 -0.000 0.000 0.281 578 R C -2.150 174.184 176.300 0.057 0.000 1.020 578 R CA -0.544 55.584 56.100 0.048 0.000 0.899 578 R CB 2.548 32.880 30.300 0.052 0.000 1.205 578 R HN 0.643 nan 8.270 nan 0.000 0.450 579 V N 3.371 123.330 119.914 0.075 0.000 2.555 579 V HA 0.498 4.618 4.120 -0.000 0.000 0.302 579 V C -0.470 175.702 176.094 0.131 0.000 1.038 579 V CA -0.691 61.672 62.300 0.104 0.000 0.887 579 V CB 1.869 33.754 31.823 0.102 0.000 0.991 579 V HN 0.826 nan 8.190 nan 0.000 0.434 580 E N 2.102 122.385 120.200 0.139 0.000 2.416 580 E HA 0.541 4.891 4.350 -0.000 0.000 0.273 580 E C -1.308 175.344 176.600 0.088 0.000 0.935 580 E CA -0.963 55.502 56.400 0.110 0.000 0.784 580 E CB 2.637 32.379 29.700 0.070 0.000 1.301 580 E HN 0.680 nan 8.360 nan 0.000 0.454 581 E N 1.113 121.323 120.200 0.017 0.000 2.249 581 E HA 0.305 4.655 4.350 -0.000 0.000 0.280 581 E C -0.850 175.710 176.600 -0.066 0.000 1.016 581 E CA -0.213 56.123 56.400 -0.107 0.000 0.830 581 E CB 1.373 30.991 29.700 -0.137 0.000 1.081 581 E HN 0.282 nan 8.360 nan 0.000 0.395 582 E N 1.126 121.272 120.200 -0.090 0.000 2.448 582 E HA 0.323 4.673 4.350 -0.000 0.000 0.288 582 E C -1.234 175.334 176.600 -0.053 0.000 0.936 582 E CA -0.367 56.005 56.400 -0.045 0.000 0.809 582 E CB 1.512 31.205 29.700 -0.012 0.000 1.408 582 E HN 0.680 nan 8.360 nan 0.000 0.393 583 A N 2.900 125.691 122.820 -0.047 0.000 2.610 583 A HA -0.195 4.125 4.320 -0.000 0.000 0.299 583 A C 1.294 178.845 177.584 -0.055 0.000 1.487 583 A CA 1.615 53.628 52.037 -0.040 0.000 0.743 583 A CB -2.215 16.770 19.000 -0.026 0.000 1.070 583 A HN 1.456 nan 8.150 nan 0.000 0.439 584 G N -1.208 107.541 108.800 -0.086 0.000 2.347 584 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.247 584 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.247 584 G C 0.369 175.184 174.900 -0.141 0.000 1.037 584 G CA 1.296 46.338 45.100 -0.097 0.000 0.622 584 G HN 2.214 nan 8.290 nan 0.000 0.521 585 R N -0.439 119.995 120.500 -0.111 0.000 2.553 585 R HA 0.681 5.021 4.340 -0.000 0.000 0.263 585 R C -0.560 175.646 176.300 -0.156 0.000 1.066 585 R CA -0.794 55.275 56.100 -0.051 0.000 1.135 585 R CB 0.753 31.073 30.300 0.034 0.000 1.148 585 R HN 0.211 nan 8.270 nan 0.000 0.558 586 Y N 0.047 120.394 120.300 0.079 0.000 2.420 586 Y HA 0.447 4.997 4.550 -0.000 0.000 0.334 586 Y C -0.173 175.768 175.900 0.069 0.000 1.094 586 Y CA -0.694 57.446 58.100 0.068 0.000 1.126 586 Y CB 2.353 40.849 38.460 0.061 0.000 1.217 586 Y HN 0.234 nan 8.280 nan 0.000 0.462 587 V N 4.308 124.345 119.914 0.204 0.000 2.735 587 V HA 0.463 4.583 4.120 -0.000 0.000 0.310 587 V C -0.443 175.729 176.094 0.129 0.000 1.061 587 V CA -1.067 61.319 62.300 0.142 0.000 0.913 587 V CB 2.158 34.037 31.823 0.093 0.000 1.005 587 V HN 0.588 nan 8.190 nan 0.000 0.428 588 I N 4.349 124.983 120.570 0.108 0.000 2.378 588 I HA 0.483 4.653 4.170 -0.000 0.000 0.291 588 I C -0.750 175.424 176.117 0.094 0.000 0.992 588 I CA -0.374 60.972 61.300 0.077 0.000 1.154 588 I CB 1.723 39.743 38.000 0.033 0.000 1.315 588 I HN 0.455 nan 8.210 nan 0.000 0.448 589 I N 6.005 126.632 120.570 0.094 0.000 2.359 589 I HA 0.210 4.380 4.170 -0.000 0.000 0.284 589 I C -1.147 175.062 176.117 0.154 0.000 1.018 589 I CA -0.344 61.024 61.300 0.114 0.000 1.173 589 I CB 0.949 38.998 38.000 0.081 0.000 1.326 589 I HN 0.557 nan 8.210 nan 0.000 0.462 590 W N 8.824 130.101 121.300 -0.038 0.000 2.538 590 W HA 0.409 5.069 4.660 -0.000 0.000 0.322 590 W C 0.324 176.813 176.519 -0.050 0.000 1.028 590 W CA -0.082 57.218 57.345 -0.075 0.000 1.228 590 W CB 0.642 30.035 29.460 -0.111 0.000 1.356 590 W HN 0.557 nan 8.180 nan 0.000 0.452 591 N N 2.365 120.711 118.700 -0.590 0.000 1.241 591 N HA -0.388 4.352 4.740 -0.000 0.000 0.135 591 N C 0.487 175.836 175.510 -0.269 0.000 0.723 591 N CA 2.420 55.058 53.050 -0.686 0.000 0.950 591 N CB -1.303 36.511 38.487 -1.122 0.000 1.215 591 N HN 0.785 nan 8.380 nan 0.000 0.520 592 Y N 1.284 121.449 120.300 -0.225 0.000 2.524 592 Y HA 0.265 4.815 4.550 -0.000 0.000 0.266 592 Y C 0.484 176.363 175.900 -0.035 0.000 1.180 592 Y CA -0.314 57.723 58.100 -0.105 0.000 1.244 592 Y CB 0.498 38.900 38.460 -0.096 0.000 1.125 592 Y HN -0.059 nan 8.280 nan 0.000 0.524 593 K N 1.503 121.997 120.400 0.157 0.000 2.118 593 K HA 0.355 4.675 4.320 -0.000 0.000 0.254 593 K C -0.663 176.032 176.600 0.159 0.000 0.961 593 K CA -0.918 55.474 56.287 0.176 0.000 0.876 593 K CB 2.301 34.971 32.500 0.284 0.000 1.077 593 K HN -0.106 nan 8.250 nan 0.000 0.440 594 K N 2.938 123.403 120.400 0.109 0.000 2.483 594 K HA 0.329 4.649 4.320 -0.000 0.000 0.256 594 K C -1.412 175.237 176.600 0.083 0.000 0.961 594 K CA -0.536 55.805 56.287 0.090 0.000 0.873 594 K CB 0.617 33.150 32.500 0.055 0.000 1.107 594 K HN 0.390 nan 8.250 nan 0.000 0.432 595 I N 3.491 124.124 120.570 0.105 0.000 2.378 595 I HA 0.248 4.418 4.170 -0.000 0.000 0.291 595 I C -0.285 175.897 176.117 0.108 0.000 0.992 595 I CA -0.725 60.639 61.300 0.105 0.000 1.154 595 I CB 1.592 39.665 38.000 0.122 0.000 1.315 595 I HN 0.504 nan 8.210 nan 0.000 0.448 596 N N 4.648 123.413 118.700 0.107 0.000 2.520 596 N HA 0.216 4.956 4.740 -0.000 0.000 0.273 596 N C -0.639 174.976 175.510 0.175 0.000 1.155 596 N CA -0.322 52.807 53.050 0.132 0.000 0.967 596 N CB 1.550 40.109 38.487 0.120 0.000 1.092 596 N HN 0.229 nan 8.380 nan 0.000 0.457 597 V N 4.117 124.155 119.914 0.206 0.000 2.372 597 V HA -0.004 4.116 4.120 -0.000 0.000 0.261 597 V C 1.079 177.338 176.094 0.275 0.000 1.055 597 V CA -0.329 62.113 62.300 0.236 0.000 0.930 597 V CB -0.234 31.727 31.823 0.230 0.000 1.031 597 V HN 0.645 nan 8.190 nan 0.000 0.479 598 Y N 5.760 126.143 120.300 0.138 0.000 2.163 598 Y HA 0.043 4.593 4.550 -0.000 0.000 0.288 598 Y C 1.404 177.446 175.900 0.237 0.000 1.136 598 Y CA 1.312 59.493 58.100 0.135 0.000 1.147 598 Y CB 0.319 38.819 38.460 0.067 0.000 0.987 598 Y HN 0.422 nan 8.280 nan 0.000 0.509 599 R N 1.326 121.910 120.500 0.140 0.000 2.412 599 R HA 0.302 4.642 4.340 -0.000 0.000 0.304 599 R C -2.777 173.568 176.300 0.074 0.000 1.066 599 R CA -2.093 54.040 56.100 0.056 0.000 0.923 599 R CB 1.511 31.836 30.300 0.041 0.000 1.156 599 R HN 0.098 nan 8.270 nan 0.000 0.513 600 P HA 0.101 nan 4.420 nan 0.000 0.282 600 P C -0.901 176.408 177.300 0.016 0.000 1.259 600 P CA -0.183 62.989 63.100 0.120 0.000 0.826 600 P CB 0.840 32.583 31.700 0.070 0.000 1.064 601 D N -0.909 119.548 120.400 0.095 0.000 2.697 601 D HA -0.108 4.532 4.640 -0.000 0.000 0.238 601 D C -0.285 175.897 176.300 -0.196 0.000 1.152 601 D CA 0.576 54.511 54.000 -0.107 0.000 0.666 601 D CB -1.915 38.848 40.800 -0.061 0.000 1.037 601 D HN 0.104 nan 8.370 nan 0.000 0.423 602 V N 1.084 120.850 119.914 -0.248 0.000 2.287 602 V HA 0.009 4.129 4.120 -0.000 0.000 0.246 602 V C 1.190 177.152 176.094 -0.221 0.000 1.165 602 V CA -0.036 62.135 62.300 -0.216 0.000 1.088 602 V CB 0.164 31.878 31.823 -0.182 0.000 1.242 602 V HN 0.095 nan 8.190 nan 0.000 0.497 603 E N 2.204 122.291 120.200 -0.189 0.000 2.437 603 E HA 0.181 4.531 4.350 -0.000 0.000 0.263 603 E C -0.312 176.197 176.600 -0.151 0.000 1.030 603 E CA 0.048 56.354 56.400 -0.157 0.000 0.934 603 E CB 0.681 30.309 29.700 -0.120 0.000 0.943 603 E HN 0.675 nan 8.360 nan 0.000 0.444 604 C N 0.313 119.541 119.300 -0.120 0.000 3.161 604 C HA 0.249 4.709 4.460 -0.000 0.000 0.330 604 C C 1.883 176.834 174.990 -0.066 0.000 1.396 604 C CA -0.319 58.633 59.018 -0.110 0.000 1.536 604 C CB 1.350 29.033 27.740 -0.095 0.000 1.978 604 C HN 0.947 nan 8.230 nan 0.000 0.454 605 T N -0.991 113.531 114.554 -0.053 0.000 2.985 605 T HA -0.083 4.267 4.350 -0.000 0.000 0.266 605 T C 0.604 175.308 174.700 0.007 0.000 1.076 605 T CA 1.562 63.650 62.100 -0.020 0.000 1.135 605 T CB -0.379 68.482 68.868 -0.012 0.000 0.890 605 T HN 0.765 nan 8.240 nan 0.000 0.480 606 N N 1.128 119.847 118.700 0.032 0.000 2.416 606 N HA 0.482 5.222 4.740 -0.000 0.000 0.267 606 N C 0.443 176.036 175.510 0.140 0.000 1.294 606 N CA -0.048 53.057 53.050 0.091 0.000 0.891 606 N CB 0.716 39.299 38.487 0.160 0.000 1.238 606 N HN 0.647 nan 8.380 nan 0.000 0.508 607 G N -0.132 108.704 108.800 0.060 0.000 2.350 607 G HA2 0.255 4.215 3.960 -0.000 0.000 0.276 607 G HA3 0.255 4.215 3.960 -0.000 0.000 0.276 607 G C -2.168 172.717 174.900 -0.026 0.000 1.313 607 G CA -0.673 44.463 45.100 0.060 0.000 0.903 607 G HN 0.276 nan 8.290 nan 0.000 0.490 608 I N -0.311 120.221 120.570 -0.064 0.000 2.802 608 I HA 0.736 4.906 4.170 -0.000 0.000 0.298 608 I C -1.138 174.784 176.117 -0.324 0.000 1.176 608 I CA -1.368 59.803 61.300 -0.215 0.000 1.025 608 I CB 2.007 39.844 38.000 -0.271 0.000 1.243 608 I HN 0.552 nan 8.210 nan 0.000 0.424 609 I N 5.722 126.047 120.570 -0.408 0.000 2.474 609 I HA 0.408 4.577 4.170 -0.000 0.000 0.294 609 I C -1.068 174.710 176.117 -0.565 0.000 1.005 609 I CA -0.694 60.372 61.300 -0.389 0.000 1.113 609 I CB 1.575 39.454 38.000 -0.202 0.000 1.289 609 I HN 0.448 nan 8.210 nan 0.000 0.436 610 H N 5.732 124.658 119.070 -0.240 0.000 2.708 610 H HA 0.301 4.857 4.556 -0.000 0.000 0.320 610 H C -0.768 174.529 175.328 -0.052 0.000 0.991 610 H CA -0.572 55.377 56.048 -0.165 0.000 1.243 610 H CB 1.893 31.512 29.762 -0.237 0.000 1.446 610 H HN 0.166 nan 8.280 nan 0.000 0.502 611 V N 6.204 126.178 119.914 0.101 0.000 2.439 611 V HA 0.086 4.206 4.120 -0.000 0.000 0.271 611 V C 1.121 177.327 176.094 0.186 0.000 1.040 611 V CA -0.167 62.204 62.300 0.118 0.000 1.002 611 V CB -0.144 31.775 31.823 0.161 0.000 1.000 611 V HN 0.563 nan 8.190 nan 0.000 0.477 612 I N 0.661 121.311 120.570 0.134 0.000 2.822 612 I HA 0.587 4.757 4.170 -0.000 0.000 0.312 612 I C 0.612 176.767 176.117 0.063 0.000 1.011 612 I CA -0.673 60.708 61.300 0.135 0.000 1.105 612 I CB 1.504 39.586 38.000 0.137 0.000 1.291 612 I HN 0.268 nan 8.210 nan 0.000 0.474 613 D N 0.819 121.267 120.400 0.081 0.000 2.234 613 D HA -0.004 4.636 4.640 -0.000 0.000 0.205 613 D C -0.671 175.662 176.300 0.055 0.000 0.962 613 D CA 1.805 55.827 54.000 0.036 0.000 0.855 613 D CB 0.146 40.983 40.800 0.062 0.000 0.951 613 D HN 0.545 nan 8.370 nan 0.000 0.500 614 Y N -0.418 119.809 120.300 -0.123 0.000 2.519 614 Y HA 0.288 4.838 4.550 -0.000 0.000 0.336 614 Y C -2.490 173.275 175.900 -0.225 0.000 1.089 614 Y CA -2.270 55.720 58.100 -0.183 0.000 1.025 614 Y CB 2.189 40.594 38.460 -0.091 0.000 1.318 614 Y HN -0.237 nan 8.280 nan 0.000 0.452 615 P HA 0.162 nan 4.420 nan 0.000 0.275 615 P C -0.642 176.490 177.300 -0.281 0.000 1.228 615 P CA -0.058 62.708 63.100 -0.556 0.000 0.786 615 P CB 1.302 32.313 31.700 -1.149 0.000 0.927 616 L N 2.939 123.993 121.223 -0.282 0.000 2.574 616 L HA 0.126 4.466 4.340 -0.000 0.000 0.281 616 L C 0.464 176.954 176.870 -0.632 0.000 1.212 616 L CA 0.196 54.444 54.840 -0.988 0.000 1.082 616 L CB -0.922 40.027 42.059 -1.849 0.000 1.362 616 L HN 0.294 nan 8.230 nan 0.000 0.451 617 L N 2.963 124.158 121.223 -0.047 0.000 2.455 617 L HA 0.483 4.823 4.340 -0.000 0.000 0.264 617 L C -0.545 176.590 176.870 0.441 0.000 0.968 617 L CA -0.156 54.810 54.840 0.210 0.000 0.827 617 L CB 2.360 44.478 42.059 0.097 0.000 1.317 617 L HN 0.371 nan 8.230 nan 0.000 0.407 618 E N 1.616 122.015 120.200 0.331 0.000 2.299 618 E HA 0.310 4.660 4.350 -0.000 0.000 0.260 618 E C -0.437 176.176 176.600 0.022 0.000 0.944 618 E CA -0.495 56.028 56.400 0.205 0.000 0.815 618 E CB 1.429 31.189 29.700 0.100 0.000 1.252 618 E HN 0.664 nan 8.360 nan 0.000 0.418 619 E N 0.657 120.857 120.200 0.001 0.000 2.463 619 E HA -0.035 4.315 4.350 -0.000 0.000 0.191 619 E C 0.399 176.933 176.600 -0.109 0.000 1.083 619 E CA 0.375 56.683 56.400 -0.153 0.000 0.872 619 E CB -0.086 29.616 29.700 0.004 0.000 0.966 619 E HN 0.259 nan 8.360 nan 0.000 0.491 620 K N 0.626 120.986 120.400 -0.066 0.000 2.426 620 K HA 0.021 4.341 4.320 -0.000 0.000 0.193 620 K C 0.289 176.839 176.600 -0.083 0.000 1.028 620 K CA 0.500 56.753 56.287 -0.057 0.000 1.047 620 K CB 0.399 32.876 32.500 -0.039 0.000 0.821 620 K HN 0.157 nan 8.250 nan 0.000 0.513 621 D N 0.070 120.399 120.400 -0.117 0.000 2.433 621 D HA 0.021 4.661 4.640 -0.000 0.000 0.211 621 D C 1.288 177.454 176.300 -0.224 0.000 1.114 621 D CA 0.210 54.118 54.000 -0.154 0.000 0.837 621 D CB 0.812 41.548 40.800 -0.108 0.000 0.984 621 D HN -0.073 nan 8.370 nan 0.000 0.505 622 V N 0.589 120.355 119.914 -0.248 0.000 2.908 622 V HA -0.047 4.073 4.120 -0.000 0.000 0.240 622 V C 1.676 177.675 176.094 -0.159 0.000 1.117 622 V CA 0.413 62.550 62.300 -0.271 0.000 1.133 622 V CB 0.374 31.904 31.823 -0.488 0.000 0.857 622 V HN 0.112 nan 8.190 nan 0.000 0.478 623 V N -0.153 119.692 119.914 -0.115 0.000 2.588 623 V HA 0.672 4.792 4.120 -0.000 0.000 0.329 623 V C -0.015 176.051 176.094 -0.048 0.000 1.688 623 V CA 0.542 62.808 62.300 -0.056 0.000 1.686 623 V CB -1.551 30.254 31.823 -0.030 0.000 1.383 623 V HN 0.437 nan 8.190 nan 0.000 0.492 624 V N 0.000 119.877 119.914 -0.062 0.000 2.409 624 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 624 V CA 0.000 nan 62.300 nan 0.000 1.235 624 V CB 0.000 nan 31.823 nan 0.000 1.184 624 V HN 0.000 nan 8.190 nan 0.000 0.556