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 2gcj_1_D DATA FIRST_RESID 238 DATA SEQUENCE AGDAIVSFQD VFFTTPRGRY DIDIYKNSIR LRGKTYEYKL QHRQIQRIVS DATA SEQUENCE LPKADDIHHL LVLAIEPPLR KGQTTYPFLV LQFQKDEETE VQLNLEDEDY DATA SEQUENCE EENYKDKLKK QYDAKTHIVL SHVLKGLTDR RVIVPGEYKS KYDQCAVSCS DATA SEQUENCE FKANEGYLYP LDNAFFFLTK PTLYIPFSDV SMVNISRXXX XXXXXRTFDL DATA SEQUENCE EVVLRSNRGS TTFANISKEE QQLLEQFLKS KNLRVKN 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 238 A HA 0.000 nan 4.320 nan 0.000 0.244 238 A C 0.000 177.630 177.584 0.077 0.000 1.274 238 A CA 0.000 52.103 52.037 0.110 0.000 0.836 238 A CB 0.000 19.035 19.000 0.058 0.000 0.831 239 G N 1.016 109.877 108.800 0.102 0.000 2.464 239 G HA2 -0.038 3.912 3.960 -0.017 0.000 0.214 239 G HA3 -0.038 3.912 3.960 -0.017 0.000 0.214 239 G C 0.790 175.742 174.900 0.088 0.000 1.218 239 G CA 1.385 46.532 45.100 0.078 0.000 0.794 239 G HN 0.682 nan 8.290 nan 0.000 0.542 240 D N 1.016 121.510 120.400 0.156 0.000 2.352 240 D HA 0.441 5.071 4.640 -0.017 0.000 0.236 240 D C 0.985 177.392 176.300 0.179 0.000 1.148 240 D CA -0.006 54.102 54.000 0.180 0.000 0.844 240 D CB -0.374 40.549 40.800 0.205 0.000 0.933 240 D HN 0.326 nan 8.370 nan 0.000 0.507 241 A N 0.457 123.261 122.820 -0.027 0.000 2.498 241 A HA 0.197 4.506 4.320 -0.017 0.000 0.239 241 A C 1.358 178.821 177.584 -0.203 0.000 1.068 241 A CA -0.379 51.404 52.037 -0.424 0.000 0.766 241 A CB 0.043 18.822 19.000 -0.369 0.000 1.003 241 A HN 0.306 nan 8.150 nan 0.000 0.497 242 I N 1.087 121.522 120.570 -0.225 0.000 2.676 242 I HA 0.002 4.161 4.170 -0.017 0.000 0.259 242 I C 0.337 176.394 176.117 -0.100 0.000 1.194 242 I CA 1.053 62.296 61.300 -0.094 0.000 1.473 242 I CB 0.021 37.964 38.000 -0.095 0.000 1.096 242 I HN 0.390 nan 8.210 nan 0.000 0.443 243 V N -0.655 119.165 119.914 -0.157 0.000 2.825 243 V HA 0.177 4.287 4.120 -0.017 0.000 0.250 243 V C -1.477 174.494 176.094 -0.204 0.000 1.755 243 V CA -0.483 61.707 62.300 -0.184 0.000 0.875 243 V CB 1.964 33.694 31.823 -0.154 0.000 1.280 243 V HN 0.002 nan 8.190 nan 0.000 0.477 244 S N 6.073 121.611 115.700 -0.269 0.000 2.519 244 S HA 0.779 5.239 4.470 -0.017 0.000 0.309 244 S C -1.113 173.324 174.600 -0.273 0.000 1.100 244 S CA -0.282 57.829 58.200 -0.148 0.000 1.059 244 S CB 1.156 64.314 63.200 -0.070 0.000 1.008 244 S HN 0.519 nan 8.310 nan 0.000 0.478 245 F N 2.813 122.798 119.950 0.059 0.000 2.308 245 F HA 0.392 4.911 4.527 -0.014 0.000 0.370 245 F C 0.695 176.576 175.800 0.135 0.000 1.100 245 F CA -0.764 57.295 58.000 0.097 0.000 1.108 245 F CB 0.869 39.947 39.000 0.129 0.000 1.293 245 F HN 0.411 nan 8.300 nan 0.000 0.478 246 Q N 1.144 121.074 119.800 0.218 0.000 2.373 246 Q HA 0.152 4.481 4.340 -0.017 0.000 0.255 246 Q C 0.337 176.465 176.000 0.213 0.000 0.980 246 Q CA 0.204 56.114 55.803 0.177 0.000 0.882 246 Q CB 0.371 29.170 28.738 0.102 0.000 1.249 246 Q HN 0.547 nan 8.270 nan 0.000 0.438 247 D N 0.376 120.887 120.400 0.186 0.000 2.708 247 D HA -0.163 4.467 4.640 -0.017 0.000 0.236 247 D C -1.278 175.157 176.300 0.225 0.000 1.146 247 D CA 0.278 54.377 54.000 0.165 0.000 0.662 247 D CB -0.658 40.209 40.800 0.111 0.000 1.059 247 D HN 0.236 nan 8.370 nan 0.000 0.428 248 V N 1.282 121.381 119.914 0.308 0.000 2.637 248 V HA 0.153 4.263 4.120 -0.017 0.000 0.296 248 V C 0.735 177.069 176.094 0.399 0.000 1.046 248 V CA -0.319 62.172 62.300 0.320 0.000 1.066 248 V CB 0.774 32.826 31.823 0.381 0.000 0.968 248 V HN 0.228 nan 8.190 nan 0.000 0.483 249 F N 6.548 126.524 119.950 0.043 0.000 2.390 249 F HA 0.564 5.081 4.527 -0.018 0.000 0.361 249 F C -0.490 175.338 175.800 0.047 0.000 1.124 249 F CA -1.564 56.476 58.000 0.067 0.000 1.149 249 F CB 0.158 39.138 39.000 -0.034 0.000 1.160 249 F HN 0.262 nan 8.300 nan 0.000 0.501 250 F N 3.721 123.545 119.950 -0.209 0.000 2.399 250 F HA 0.313 4.829 4.527 -0.018 0.000 0.334 250 F C 1.519 176.929 175.800 -0.651 0.000 1.097 250 F CA -0.487 57.271 58.000 -0.403 0.000 1.076 250 F CB 1.530 40.455 39.000 -0.125 0.000 1.162 250 F HN 0.530 nan 8.300 nan 0.000 0.495 251 T N -2.451 111.812 114.554 -0.484 0.000 2.953 251 T HA 0.078 4.418 4.350 -0.017 0.000 0.247 251 T C 0.805 175.432 174.700 -0.121 0.000 1.029 251 T CA 0.472 62.343 62.100 -0.381 0.000 1.144 251 T CB -0.221 68.416 68.868 -0.386 0.000 0.870 251 T HN 0.436 nan 8.240 nan 0.000 0.446 252 T N 2.748 117.241 114.554 -0.100 0.000 2.912 252 T HA 0.439 4.779 4.350 -0.017 0.000 0.280 252 T C -2.764 171.878 174.700 -0.096 0.000 0.989 252 T CA -1.455 60.589 62.100 -0.092 0.000 0.995 252 T CB 0.914 69.765 68.868 -0.028 0.000 1.077 252 T HN -0.044 nan 8.240 nan 0.000 0.531 253 P HA -0.119 nan 4.420 nan 0.000 0.238 253 P C -0.240 177.038 177.300 -0.036 0.000 1.066 253 P CA 0.347 63.158 63.100 -0.480 0.000 0.836 253 P CB 0.068 31.345 31.700 -0.705 0.000 0.743 254 R N 3.698 124.210 120.500 0.020 0.000 2.485 254 R HA 0.350 4.680 4.340 -0.017 0.000 0.304 254 R C 0.655 177.102 176.300 0.245 0.000 0.934 254 R CA 1.551 57.745 56.100 0.156 0.000 1.102 254 R CB -0.883 29.496 30.300 0.131 0.000 0.906 254 R HN 0.743 nan 8.270 nan 0.000 0.407 255 G N 3.540 112.534 108.800 0.325 0.000 2.321 255 G HA2 0.066 4.016 3.960 -0.017 0.000 0.339 255 G HA3 0.066 4.016 3.960 -0.017 0.000 0.339 255 G C -1.537 173.442 174.900 0.132 0.000 1.518 255 G CA -1.129 44.049 45.100 0.130 0.000 0.994 255 G HN 0.554 nan 8.290 nan 0.000 0.668 256 R N 0.169 120.622 120.500 -0.078 0.000 2.297 256 R HA 0.545 4.875 4.340 -0.017 0.000 0.308 256 R C -1.204 174.914 176.300 -0.303 0.000 1.029 256 R CA -0.288 55.820 56.100 0.014 0.000 0.929 256 R CB 1.093 31.411 30.300 0.030 0.000 1.046 256 R HN 0.514 nan 8.270 nan 0.000 0.461 257 Y N 0.408 120.758 120.300 0.084 0.000 2.442 257 Y HA 0.170 4.709 4.550 -0.018 0.000 0.344 257 Y C -0.194 175.784 175.900 0.130 0.000 0.976 257 Y CA -1.156 56.950 58.100 0.011 0.000 1.040 257 Y CB 1.817 40.112 38.460 -0.275 0.000 1.228 257 Y HN 0.499 nan 8.280 nan 0.000 0.451 258 D N 2.797 123.346 120.400 0.248 0.000 2.382 258 D HA 0.311 4.940 4.640 -0.017 0.000 0.245 258 D C -0.469 176.004 176.300 0.289 0.000 1.120 258 D CA 0.349 54.499 54.000 0.249 0.000 0.890 258 D CB 0.841 41.743 40.800 0.171 0.000 1.201 258 D HN 0.329 nan 8.370 nan 0.000 0.433 259 I N 2.143 122.909 120.570 0.327 0.000 2.354 259 I HA 0.184 4.344 4.170 -0.017 0.000 0.286 259 I C -0.471 175.808 176.117 0.271 0.000 1.007 259 I CA -0.799 60.692 61.300 0.318 0.000 1.167 259 I CB 1.177 39.388 38.000 0.352 0.000 1.320 259 I HN 0.010 nan 8.210 nan 0.000 0.458 260 D N 7.923 128.438 120.400 0.192 0.000 2.280 260 D HA 0.516 5.146 4.640 -0.017 0.000 0.236 260 D C -0.270 176.029 176.300 -0.001 0.000 1.082 260 D CA -0.081 53.951 54.000 0.053 0.000 0.834 260 D CB 2.415 43.265 40.800 0.083 0.000 1.100 260 D HN 0.287 nan 8.370 nan 0.000 0.486 261 I N 2.470 122.965 120.570 -0.125 0.000 2.441 261 I HA 0.311 4.470 4.170 -0.017 0.000 0.295 261 I C -0.499 175.468 176.117 -0.250 0.000 0.994 261 I CA -0.626 60.662 61.300 -0.020 0.000 1.144 261 I CB 0.924 38.981 38.000 0.094 0.000 1.314 261 I HN 0.241 nan 8.210 nan 0.000 0.445 262 Y N 3.148 123.548 120.300 0.166 0.000 2.693 262 Y HA 0.288 4.828 4.550 -0.016 0.000 0.331 262 Y C 1.163 177.151 175.900 0.146 0.000 1.092 262 Y CA -0.945 57.219 58.100 0.107 0.000 1.131 262 Y CB 1.023 39.514 38.460 0.052 0.000 1.318 262 Y HN 0.487 nan 8.280 nan 0.000 0.510 263 K N -0.070 120.512 120.400 0.303 0.000 2.026 263 K HA -0.130 4.180 4.320 -0.017 0.000 0.208 263 K C 0.210 176.926 176.600 0.192 0.000 1.048 263 K CA 2.538 58.992 56.287 0.278 0.000 0.929 263 K CB -0.298 32.382 32.500 0.299 0.000 0.713 263 K HN 0.633 nan 8.250 nan 0.000 0.439 264 N N -0.103 118.531 118.700 -0.110 0.000 2.171 264 N HA 0.061 4.791 4.740 -0.017 0.000 0.212 264 N C -1.131 173.754 175.510 -1.042 0.000 1.184 264 N CA -0.065 52.693 53.050 -0.485 0.000 0.888 264 N CB 1.328 39.720 38.487 -0.159 0.000 1.038 264 N HN 0.344 nan 8.380 nan 0.000 0.517 265 S N -0.650 114.552 115.700 -0.830 0.000 2.570 265 S HA 0.620 5.079 4.470 -0.017 0.000 0.270 265 S C -1.420 173.299 174.600 0.197 0.000 1.149 265 S CA -0.837 57.196 58.200 -0.278 0.000 0.837 265 S CB 1.728 64.865 63.200 -0.104 0.000 1.124 265 S HN -0.079 nan 8.310 nan 0.000 0.465 266 I N 1.118 121.831 120.570 0.238 0.000 2.474 266 I HA 0.585 4.744 4.170 -0.017 0.000 0.294 266 I C -0.044 176.219 176.117 0.243 0.000 1.005 266 I CA -0.503 60.967 61.300 0.284 0.000 1.113 266 I CB 2.020 40.166 38.000 0.243 0.000 1.289 266 I HN 0.771 nan 8.210 nan 0.000 0.436 267 R N 6.362 127.029 120.500 0.278 0.000 2.337 267 R HA 0.568 4.898 4.340 -0.017 0.000 0.319 267 R C -1.494 174.929 176.300 0.206 0.000 0.954 267 R CA -0.585 55.654 56.100 0.233 0.000 0.840 267 R CB 0.783 31.251 30.300 0.281 0.000 1.164 267 R HN 0.581 nan 8.270 nan 0.000 0.472 268 L N 5.700 127.029 121.223 0.177 0.000 2.312 268 L HA 0.383 4.713 4.340 -0.017 0.000 0.287 268 L C 0.215 177.208 176.870 0.204 0.000 1.091 268 L CA -0.182 54.743 54.840 0.142 0.000 0.846 268 L CB 0.700 42.727 42.059 -0.053 0.000 1.219 268 L HN 0.442 nan 8.230 nan 0.000 0.439 269 R N 2.570 123.207 120.500 0.228 0.000 2.230 269 R HA 0.355 4.685 4.340 -0.017 0.000 0.337 269 R C 0.603 177.037 176.300 0.223 0.000 1.063 269 R CA -0.285 55.925 56.100 0.184 0.000 0.935 269 R CB 1.176 31.551 30.300 0.126 0.000 1.121 269 R HN 0.708 nan 8.270 nan 0.000 0.486 270 G N 0.860 109.803 108.800 0.240 0.000 2.510 270 G HA2 0.034 3.984 3.960 -0.017 0.000 0.280 270 G HA3 0.034 3.984 3.960 -0.017 0.000 0.280 270 G C 0.241 175.084 174.900 -0.096 0.000 1.386 270 G CA -0.444 44.603 45.100 -0.088 0.000 1.047 270 G HN 0.480 nan 8.290 nan 0.000 0.527 271 K N -1.919 118.383 120.400 -0.162 0.000 2.262 271 K HA 0.060 4.370 4.320 -0.017 0.000 0.200 271 K C 1.598 178.136 176.600 -0.102 0.000 1.049 271 K CA 1.212 57.435 56.287 -0.107 0.000 0.979 271 K CB 0.238 32.674 32.500 -0.108 0.000 0.773 271 K HN 0.431 nan 8.250 nan 0.000 0.474 272 T N -0.988 113.505 114.554 -0.101 0.000 2.958 272 T HA 0.193 4.533 4.350 -0.017 0.000 0.256 272 T C -0.755 173.672 174.700 -0.455 0.000 0.983 272 T CA -0.054 61.909 62.100 -0.228 0.000 0.924 272 T CB 0.276 69.039 68.868 -0.175 0.000 1.136 272 T HN -0.024 nan 8.240 nan 0.000 0.506 273 Y N 0.663 120.919 120.300 -0.073 0.000 2.588 273 Y HA 0.645 5.185 4.550 -0.017 0.000 0.343 273 Y C -0.525 175.190 175.900 -0.308 0.000 1.065 273 Y CA -1.474 56.504 58.100 -0.203 0.000 1.038 273 Y CB 1.926 40.301 38.460 -0.143 0.000 1.297 273 Y HN -0.079 nan 8.280 nan 0.000 0.467 274 E N 1.781 121.699 120.200 -0.469 0.000 2.367 274 E HA 0.357 4.696 4.350 -0.017 0.000 0.292 274 E C -2.201 174.146 176.600 -0.421 0.000 0.900 274 E CA -0.441 55.773 56.400 -0.311 0.000 0.807 274 E CB 0.944 30.573 29.700 -0.118 0.000 1.337 274 E HN 0.560 nan 8.360 nan 0.000 0.394 275 Y N 1.699 122.034 120.300 0.059 0.000 2.509 275 Y HA 0.497 5.037 4.550 -0.018 0.000 0.341 275 Y C 0.169 176.087 175.900 0.029 0.000 1.038 275 Y CA -1.059 57.058 58.100 0.028 0.000 1.089 275 Y CB 1.443 39.890 38.460 -0.022 0.000 1.241 275 Y HN 0.158 nan 8.280 nan 0.000 0.468 276 K N 2.033 122.543 120.400 0.184 0.000 2.244 276 K HA 0.563 4.873 4.320 -0.017 0.000 0.260 276 K C -1.874 174.786 176.600 0.100 0.000 0.951 276 K CA -0.751 55.606 56.287 0.117 0.000 0.826 276 K CB 1.061 33.597 32.500 0.060 0.000 1.108 276 K HN 0.522 nan 8.250 nan 0.000 0.433 277 L N 4.277 125.558 121.223 0.097 0.000 2.322 277 L HA 0.267 4.597 4.340 -0.017 0.000 0.281 277 L C -0.157 176.744 176.870 0.052 0.000 1.014 277 L CA -0.552 54.333 54.840 0.075 0.000 0.815 277 L CB 1.719 43.834 42.059 0.093 0.000 1.247 277 L HN 0.515 nan 8.230 nan 0.000 0.421 278 Q N 2.668 122.479 119.800 0.018 0.000 2.332 278 Q HA 0.105 4.435 4.340 -0.017 0.000 0.263 278 Q C 0.866 176.906 176.000 0.066 0.000 0.979 278 Q CA 0.052 55.844 55.803 -0.018 0.000 0.885 278 Q CB 0.400 29.128 28.738 -0.017 0.000 1.218 278 Q HN 0.634 nan 8.270 nan 0.000 0.405 279 H N 1.467 120.559 119.070 0.036 0.000 2.319 279 H HA -0.159 4.386 4.556 -0.018 0.000 0.297 279 H C 2.001 177.333 175.328 0.006 0.000 1.097 279 H CA 1.092 57.155 56.048 0.024 0.000 1.285 279 H CB 0.283 30.063 29.762 0.030 0.000 1.368 279 H HN 0.493 nan 8.280 nan 0.000 0.495 280 R N 1.498 122.076 120.500 0.131 0.000 2.174 280 R HA -0.232 4.098 4.340 -0.017 0.000 0.253 280 R C 1.719 178.038 176.300 0.032 0.000 1.165 280 R CA 1.792 57.928 56.100 0.061 0.000 0.984 280 R CB -0.245 30.077 30.300 0.037 0.000 0.873 280 R HN 0.595 nan 8.270 nan 0.000 0.456 281 Q N -0.387 119.433 119.800 0.033 0.000 2.230 281 Q HA 0.042 4.372 4.340 -0.017 0.000 0.202 281 Q C 0.469 176.459 176.000 -0.015 0.000 0.963 281 Q CA 0.493 56.298 55.803 0.004 0.000 0.866 281 Q CB 0.164 28.906 28.738 0.007 0.000 0.931 281 Q HN 0.350 nan 8.270 nan 0.000 0.452 282 I N 2.322 122.893 120.570 0.002 0.000 2.329 282 I HA -0.045 4.115 4.170 -0.017 0.000 0.295 282 I C 1.009 177.097 176.117 -0.049 0.000 1.109 282 I CA -0.248 61.036 61.300 -0.027 0.000 1.297 282 I CB 0.768 38.761 38.000 -0.013 0.000 1.433 282 I HN 0.127 nan 8.210 nan 0.000 0.509 283 Q N 5.473 125.225 119.800 -0.080 0.000 2.187 283 Q HA 0.140 4.470 4.340 -0.017 0.000 0.199 283 Q C 0.505 176.443 176.000 -0.105 0.000 0.957 283 Q CA 1.051 56.802 55.803 -0.086 0.000 0.857 283 Q CB 0.281 28.956 28.738 -0.106 0.000 0.929 283 Q HN 0.612 nan 8.270 nan 0.000 0.453 284 R N -0.392 120.028 120.500 -0.135 0.000 2.707 284 R HA 0.610 4.940 4.340 -0.017 0.000 0.272 284 R C -0.935 175.282 176.300 -0.139 0.000 1.011 284 R CA -0.528 55.479 56.100 -0.156 0.000 0.893 284 R CB 1.853 31.995 30.300 -0.264 0.000 1.233 284 R HN -0.057 nan 8.270 nan 0.000 0.464 285 I N 1.714 122.205 120.570 -0.133 0.000 2.447 285 I HA 0.437 4.597 4.170 -0.017 0.000 0.287 285 I C -0.616 175.413 176.117 -0.146 0.000 1.023 285 I CA -1.122 60.103 61.300 -0.124 0.000 1.083 285 I CB 2.042 39.981 38.000 -0.103 0.000 1.245 285 I HN 0.132 nan 8.210 nan 0.000 0.434 286 V N 4.033 123.838 119.914 -0.180 0.000 2.555 286 V HA 0.503 4.613 4.120 -0.017 0.000 0.302 286 V C -0.144 175.833 176.094 -0.194 0.000 1.038 286 V CA -0.510 61.641 62.300 -0.250 0.000 0.887 286 V CB 1.951 33.488 31.823 -0.476 0.000 0.991 286 V HN 0.790 nan 8.190 nan 0.000 0.434 287 S N 5.350 120.962 115.700 -0.146 0.000 2.756 287 S HA 0.823 5.283 4.470 -0.017 0.000 0.303 287 S C -1.161 173.394 174.600 -0.076 0.000 1.135 287 S CA -0.427 57.756 58.200 -0.027 0.000 1.066 287 S CB 0.247 63.520 63.200 0.122 0.000 1.008 287 S HN 0.565 nan 8.310 nan 0.000 0.482 288 L N 4.337 125.352 121.223 -0.346 0.000 2.393 288 L HA 0.640 4.970 4.340 -0.017 0.000 0.260 288 L C -2.645 173.712 176.870 -0.856 0.000 1.002 288 L CA -2.666 51.919 54.840 -0.424 0.000 0.818 288 L CB 2.185 43.999 42.059 -0.409 0.000 1.369 288 L HN 0.364 nan 8.230 nan 0.000 0.412 289 P HA 0.081 nan 4.420 nan 0.000 0.269 289 P C -1.091 176.140 177.300 -0.115 0.000 1.209 289 P CA -0.262 62.663 63.100 -0.291 0.000 0.776 289 P CB 0.596 32.268 31.700 -0.046 0.000 0.876 290 K N 2.192 122.535 120.400 -0.096 0.000 2.218 290 K HA 0.371 4.681 4.320 -0.017 0.000 0.276 290 K C 1.201 177.756 176.600 -0.076 0.000 1.022 290 K CA -0.349 55.921 56.287 -0.029 0.000 0.946 290 K CB 0.501 32.993 32.500 -0.014 0.000 1.000 290 K HN 0.402 nan 8.250 nan 0.000 0.468 291 A N 2.977 125.673 122.820 -0.206 0.000 2.139 291 A HA -0.194 4.116 4.320 -0.017 0.000 0.221 291 A C 1.246 178.679 177.584 -0.251 0.000 1.159 291 A CA 2.017 53.806 52.037 -0.414 0.000 0.662 291 A CB -0.608 17.727 19.000 -1.109 0.000 0.796 291 A HN 0.951 nan 8.150 nan 0.000 0.463 292 D N -1.442 118.883 120.400 -0.126 0.000 2.312 292 D HA -0.089 4.541 4.640 -0.017 0.000 0.211 292 D C 0.458 176.744 176.300 -0.022 0.000 0.964 292 D CA 0.926 54.902 54.000 -0.039 0.000 0.877 292 D CB -0.578 40.253 40.800 0.051 0.000 0.924 292 D HN 0.394 nan 8.370 nan 0.000 0.515 293 D N -1.556 118.825 120.400 -0.031 0.000 3.012 293 D HA -0.220 4.410 4.640 -0.017 0.000 0.222 293 D C 0.734 177.028 176.300 -0.010 0.000 1.167 293 D CA 1.198 55.187 54.000 -0.019 0.000 0.854 293 D CB -1.343 39.441 40.800 -0.026 0.000 1.107 293 D HN 0.655 nan 8.370 nan 0.000 0.421 294 I N -3.705 116.859 120.570 -0.010 0.000 4.592 294 I HA 0.274 4.434 4.170 -0.017 0.000 0.329 294 I C 0.040 176.034 176.117 -0.205 0.000 1.309 294 I CA -0.181 61.061 61.300 -0.098 0.000 1.243 294 I CB 0.512 38.432 38.000 -0.133 0.000 1.241 294 I HN -0.034 nan 8.210 nan 0.000 0.434 295 H N 0.068 119.161 119.070 0.039 0.000 2.569 295 H HA 0.564 5.110 4.556 -0.017 0.000 0.357 295 H C -1.373 173.977 175.328 0.036 0.000 1.153 295 H CA -0.443 55.640 56.048 0.059 0.000 1.193 295 H CB 1.333 31.116 29.762 0.034 0.000 1.602 295 H HN 0.175 nan 8.280 nan 0.000 0.523 296 H N 1.393 120.526 119.070 0.105 0.000 2.492 296 H HA 0.489 5.035 4.556 -0.016 0.000 0.345 296 H C -1.131 174.191 175.328 -0.010 0.000 1.136 296 H CA -0.620 55.377 56.048 -0.085 0.000 1.202 296 H CB 0.814 30.298 29.762 -0.462 0.000 1.524 296 H HN 0.336 nan 8.280 nan 0.000 0.506 297 L N 5.262 126.310 121.223 -0.292 0.000 2.334 297 L HA 0.408 4.738 4.340 -0.017 0.000 0.276 297 L C -0.877 175.954 176.870 -0.064 0.000 1.014 297 L CA -0.876 53.878 54.840 -0.143 0.000 0.815 297 L CB 1.754 43.668 42.059 -0.241 0.000 1.268 297 L HN 0.456 nan 8.230 nan 0.000 0.428 298 L N 3.525 124.752 121.223 0.008 0.000 2.349 298 L HA 0.589 4.918 4.340 -0.017 0.000 0.278 298 L C -0.829 175.974 176.870 -0.113 0.000 0.996 298 L CA -0.671 54.157 54.840 -0.020 0.000 0.825 298 L CB 2.250 44.362 42.059 0.089 0.000 1.243 298 L HN 0.283 nan 8.230 nan 0.000 0.412 299 V N 4.894 124.736 119.914 -0.121 0.000 2.555 299 V HA 0.494 4.604 4.120 -0.017 0.000 0.302 299 V C -0.149 175.926 176.094 -0.031 0.000 1.038 299 V CA -0.551 61.713 62.300 -0.060 0.000 0.887 299 V CB 2.287 34.120 31.823 0.017 0.000 0.991 299 V HN 0.500 nan 8.190 nan 0.000 0.434 300 L N 3.935 125.171 121.223 0.021 0.000 2.325 300 L HA 0.786 5.115 4.340 -0.017 0.000 0.281 300 L C 0.336 177.222 176.870 0.027 0.000 1.004 300 L CA -0.651 54.188 54.840 -0.001 0.000 0.823 300 L CB 1.636 43.678 42.059 -0.029 0.000 1.236 300 L HN 0.705 nan 8.230 nan 0.000 0.415 301 A N 5.271 128.058 122.820 -0.055 0.000 2.363 301 A HA 0.716 5.026 4.320 -0.017 0.000 0.270 301 A C -0.276 177.172 177.584 -0.226 0.000 1.121 301 A CA -0.211 51.665 52.037 -0.268 0.000 0.800 301 A CB 0.379 19.204 19.000 -0.291 0.000 1.052 301 A HN 0.554 nan 8.150 nan 0.000 0.493 302 I N 1.975 122.380 120.570 -0.276 0.000 2.468 302 I HA 0.385 4.545 4.170 -0.017 0.000 0.284 302 I C -0.494 175.534 176.117 -0.149 0.000 1.038 302 I CA -0.256 60.948 61.300 -0.161 0.000 1.083 302 I CB 1.301 39.232 38.000 -0.116 0.000 1.223 302 I HN 0.807 nan 8.210 nan 0.000 0.443 303 E N 8.832 128.970 120.200 -0.102 0.000 2.216 303 E HA 0.562 4.902 4.350 -0.017 0.000 0.260 303 E C -2.605 173.969 176.600 -0.043 0.000 0.880 303 E CA -1.694 54.660 56.400 -0.075 0.000 0.765 303 E CB 2.183 31.841 29.700 -0.070 0.000 1.174 303 E HN 0.255 nan 8.360 nan 0.000 0.417 304 P HA 0.255 nan 4.420 nan 0.000 0.274 304 P C -2.585 174.685 177.300 -0.050 0.000 1.246 304 P CA -1.513 61.564 63.100 -0.039 0.000 0.795 304 P CB 0.196 31.883 31.700 -0.023 0.000 1.006 305 P HA 0.188 nan 4.420 nan 0.000 0.274 305 P C -0.320 176.954 177.300 -0.042 0.000 1.246 305 P CA -0.315 62.745 63.100 -0.066 0.000 0.795 305 P CB 0.652 32.308 31.700 -0.073 0.000 1.006 306 L N 1.470 122.671 121.223 -0.038 0.000 2.326 306 L HA 0.317 4.646 4.340 -0.017 0.000 0.278 306 L C 0.534 177.397 176.870 -0.011 0.000 1.092 306 L CA -0.458 54.352 54.840 -0.051 0.000 0.810 306 L CB 0.407 42.374 42.059 -0.153 0.000 1.153 306 L HN 0.267 nan 8.230 nan 0.000 0.439 307 R N 4.747 125.258 120.500 0.017 0.000 2.338 307 R HA 0.392 4.722 4.340 -0.017 0.000 0.317 307 R C -1.078 175.319 176.300 0.162 0.000 0.968 307 R CA -0.685 55.452 56.100 0.062 0.000 0.849 307 R CB 1.548 31.886 30.300 0.064 0.000 1.128 307 R HN 0.505 nan 8.270 nan 0.000 0.448 308 K N 2.323 122.816 120.400 0.155 0.000 2.541 308 K HA 0.352 4.662 4.320 -0.017 0.000 0.250 308 K C 0.103 176.740 176.600 0.061 0.000 0.950 308 K CA 0.006 56.398 56.287 0.174 0.000 0.805 308 K CB 1.521 34.106 32.500 0.143 0.000 1.166 308 K HN 0.700 nan 8.250 nan 0.000 0.430 309 G N 3.092 111.940 108.800 0.081 0.000 2.566 309 G HA2 -0.370 3.580 3.960 -0.017 0.000 0.280 309 G HA3 -0.370 3.580 3.960 -0.017 0.000 0.280 309 G C -0.110 174.835 174.900 0.075 0.000 1.225 309 G CA 0.507 45.673 45.100 0.109 0.000 0.966 309 G HN 0.749 nan 8.290 nan 0.000 0.560 310 Q N 0.098 119.923 119.800 0.041 0.000 2.375 310 Q HA 0.490 4.820 4.340 -0.017 0.000 0.316 310 Q C 0.169 176.148 176.000 -0.034 0.000 0.927 310 Q CA 0.565 56.375 55.803 0.012 0.000 1.029 310 Q CB 0.486 29.234 28.738 0.016 0.000 1.202 310 Q HN 0.554 nan 8.270 nan 0.000 0.431 311 T N 0.058 114.569 114.554 -0.071 0.000 2.903 311 T HA 0.381 4.721 4.350 -0.017 0.000 0.299 311 T C -1.223 173.291 174.700 -0.310 0.000 1.093 311 T CA -0.246 61.739 62.100 -0.191 0.000 1.002 311 T CB 2.375 71.097 68.868 -0.243 0.000 1.127 311 T HN 0.198 nan 8.240 nan 0.000 0.488 312 T N 2.325 116.639 114.554 -0.400 0.000 2.895 312 T HA 0.688 5.028 4.350 -0.017 0.000 0.283 312 T C -1.684 172.680 174.700 -0.561 0.000 1.014 312 T CA -0.265 61.633 62.100 -0.337 0.000 1.037 312 T CB 0.303 69.067 68.868 -0.174 0.000 1.006 312 T HN 0.480 nan 8.240 nan 0.000 0.468 313 Y N 4.815 125.066 120.300 -0.081 0.000 2.445 313 Y HA 0.316 4.856 4.550 -0.017 0.000 0.332 313 Y C -1.719 174.123 175.900 -0.097 0.000 1.037 313 Y CA -2.088 55.970 58.100 -0.070 0.000 1.296 313 Y CB 1.868 40.262 38.460 -0.110 0.000 1.099 313 Y HN 0.475 nan 8.280 nan 0.000 0.496 314 P HA 0.022 nan 4.420 nan 0.000 0.241 314 P C -0.467 176.550 177.300 -0.471 0.000 1.191 314 P CA 0.801 63.769 63.100 -0.220 0.000 0.771 314 P CB 0.427 31.970 31.700 -0.261 0.000 0.929 315 F N -0.273 119.717 119.950 0.067 0.000 2.565 315 F HA 0.438 4.954 4.527 -0.017 0.000 0.313 315 F C 0.191 176.002 175.800 0.018 0.000 1.091 315 F CA -1.150 56.873 58.000 0.039 0.000 0.915 315 F CB 1.911 40.947 39.000 0.060 0.000 1.208 315 F HN -0.402 nan 8.300 nan 0.000 0.453 316 L N 3.722 125.046 121.223 0.169 0.000 2.333 316 L HA 0.690 5.020 4.340 -0.017 0.000 0.280 316 L C -1.038 175.823 176.870 -0.016 0.000 1.004 316 L CA -1.024 53.860 54.840 0.073 0.000 0.820 316 L CB 1.731 43.847 42.059 0.095 0.000 1.247 316 L HN 0.278 nan 8.230 nan 0.000 0.416 317 V N 4.735 124.591 119.914 -0.097 0.000 2.357 317 V HA 0.393 4.502 4.120 -0.017 0.000 0.284 317 V C -0.195 175.610 176.094 -0.481 0.000 1.018 317 V CA -0.441 61.727 62.300 -0.219 0.000 0.841 317 V CB 1.699 33.421 31.823 -0.168 0.000 0.991 317 V HN 0.425 nan 8.190 nan 0.000 0.437 318 L N 4.798 125.663 121.223 -0.595 0.000 2.296 318 L HA 0.568 4.897 4.340 -0.017 0.000 0.286 318 L C -0.046 176.430 176.870 -0.657 0.000 1.023 318 L CA 0.218 54.535 54.840 -0.873 0.000 0.812 318 L CB 1.471 43.055 42.059 -0.791 0.000 1.223 318 L HN 0.670 nan 8.230 nan 0.000 0.421 319 Q N 2.403 121.716 119.800 -0.811 0.000 2.312 319 Q HA 0.674 5.004 4.340 -0.017 0.000 0.263 319 Q C -1.645 174.006 176.000 -0.580 0.000 0.995 319 Q CA -0.477 55.004 55.803 -0.537 0.000 0.853 319 Q CB 1.359 29.764 28.738 -0.556 0.000 1.300 319 Q HN 0.467 nan 8.270 nan 0.000 0.448 320 F N 0.672 120.698 119.950 0.127 0.000 2.593 320 F HA 0.310 4.828 4.527 -0.016 0.000 0.320 320 F C -0.216 175.778 175.800 0.324 0.000 1.060 320 F CA -1.043 57.091 58.000 0.222 0.000 0.940 320 F CB 1.722 40.821 39.000 0.165 0.000 1.268 320 F HN 0.438 nan 8.300 nan 0.000 0.475 321 Q N 1.836 121.884 119.800 0.413 0.000 2.244 321 Q HA 0.034 4.363 4.340 -0.017 0.000 0.278 321 Q C 1.362 177.481 176.000 0.197 0.000 1.093 321 Q CA 0.369 56.264 55.803 0.154 0.000 0.916 321 Q CB 0.736 29.535 28.738 0.101 0.000 1.159 321 Q HN 0.576 nan 8.270 nan 0.000 0.384 322 K N 2.601 123.081 120.400 0.133 0.000 2.192 322 K HA -0.337 3.973 4.320 -0.017 0.000 0.214 322 K C -0.009 176.671 176.600 0.134 0.000 1.046 322 K CA 2.286 58.656 56.287 0.139 0.000 0.937 322 K CB 0.173 32.711 32.500 0.064 0.000 0.734 322 K HN 0.651 nan 8.250 nan 0.000 0.473 323 D N -0.145 120.306 120.400 0.084 0.000 2.513 323 D HA 0.016 4.645 4.640 -0.017 0.000 0.222 323 D C -0.647 175.682 176.300 0.049 0.000 1.210 323 D CA 0.002 54.033 54.000 0.053 0.000 0.825 323 D CB 0.373 41.190 40.800 0.027 0.000 1.037 323 D HN 0.516 nan 8.370 nan 0.000 0.506 324 E N 0.767 121.016 120.200 0.083 0.000 2.331 324 E HA 0.339 4.678 4.350 -0.017 0.000 0.272 324 E C -0.283 176.342 176.600 0.043 0.000 1.036 324 E CA -0.224 56.224 56.400 0.079 0.000 0.864 324 E CB 1.545 31.325 29.700 0.134 0.000 1.035 324 E HN -0.055 nan 8.360 nan 0.000 0.408 325 E N 1.149 121.366 120.200 0.028 0.000 2.249 325 E HA 0.415 4.755 4.350 -0.017 0.000 0.263 325 E C -0.946 175.667 176.600 0.021 0.000 0.950 325 E CA -0.993 55.407 56.400 -0.001 0.000 0.827 325 E CB 2.063 31.758 29.700 -0.009 0.000 1.220 325 E HN 0.730 nan 8.360 nan 0.000 0.411 326 T N -1.746 112.814 114.554 0.011 0.000 2.952 326 T HA 0.320 4.660 4.350 -0.017 0.000 0.305 326 T C -0.769 173.940 174.700 0.014 0.000 1.064 326 T CA -1.004 61.112 62.100 0.027 0.000 1.008 326 T CB 1.700 70.605 68.868 0.061 0.000 1.078 326 T HN 0.383 nan 8.240 nan 0.000 0.459 327 E N 2.082 122.286 120.200 0.006 0.000 2.146 327 E HA 0.550 4.890 4.350 -0.017 0.000 0.282 327 E C -1.487 175.106 176.600 -0.011 0.000 0.989 327 E CA -0.755 55.647 56.400 0.005 0.000 0.799 327 E CB 1.591 31.288 29.700 -0.006 0.000 1.088 327 E HN 0.529 nan 8.360 nan 0.000 0.397 328 V N 4.883 124.806 119.914 0.015 0.000 2.709 328 V HA 0.257 4.366 4.120 -0.017 0.000 0.308 328 V C -0.979 175.130 176.094 0.024 0.000 1.062 328 V CA -0.595 61.696 62.300 -0.016 0.000 0.901 328 V CB 2.140 33.919 31.823 -0.073 0.000 1.003 328 V HN 0.713 nan 8.190 nan 0.000 0.425 329 Q N 5.208 124.994 119.800 -0.023 0.000 2.307 329 Q HA 0.527 4.857 4.340 -0.017 0.000 0.262 329 Q C -0.960 175.025 176.000 -0.024 0.000 0.961 329 Q CA -0.625 55.160 55.803 -0.030 0.000 0.882 329 Q CB 2.422 31.130 28.738 -0.050 0.000 1.264 329 Q HN 0.610 nan 8.270 nan 0.000 0.446 330 L N 2.717 123.942 121.223 0.002 0.000 2.462 330 L HA 0.028 4.358 4.340 -0.017 0.000 0.272 330 L C 0.622 177.494 176.870 0.004 0.000 1.166 330 L CA -0.181 54.671 54.840 0.020 0.000 0.880 330 L CB -0.069 42.042 42.059 0.087 0.000 1.142 330 L HN 0.550 nan 8.230 nan 0.000 0.473 331 N N 5.486 124.185 118.700 -0.002 0.000 2.605 331 N HA 0.388 5.118 4.740 -0.017 0.000 0.258 331 N C -1.300 174.243 175.510 0.054 0.000 1.156 331 N CA 0.137 53.193 53.050 0.009 0.000 1.008 331 N CB -0.116 38.365 38.487 -0.010 0.000 1.354 331 N HN 0.433 nan 8.380 nan 0.000 0.509 332 L N 1.367 122.633 121.223 0.071 0.000 2.472 332 L HA 0.348 4.678 4.340 -0.017 0.000 0.260 332 L C -0.060 176.866 176.870 0.093 0.000 0.963 332 L CA -1.132 53.784 54.840 0.127 0.000 0.829 332 L CB 2.114 44.314 42.059 0.234 0.000 1.348 332 L HN 0.454 nan 8.230 nan 0.000 0.408 333 E N 0.081 120.339 120.200 0.097 0.000 2.392 333 E HA 0.103 4.443 4.350 -0.017 0.000 0.256 333 E C -0.471 176.189 176.600 0.101 0.000 1.145 333 E CA -0.559 55.885 56.400 0.074 0.000 0.929 333 E CB 0.957 30.693 29.700 0.061 0.000 0.998 333 E HN 0.453 nan 8.360 nan 0.000 0.442 334 D N 0.913 121.357 120.400 0.074 0.000 2.088 334 D HA -0.237 4.392 4.640 -0.017 0.000 0.191 334 D C 1.631 178.008 176.300 0.128 0.000 0.992 334 D CA 1.971 56.028 54.000 0.095 0.000 0.831 334 D CB -0.415 40.417 40.800 0.052 0.000 0.973 334 D HN 0.798 nan 8.370 nan 0.000 0.447 335 E N 0.768 121.014 120.200 0.078 0.000 2.068 335 E HA -0.291 4.049 4.350 -0.017 0.000 0.207 335 E C 1.676 178.306 176.600 0.049 0.000 1.032 335 E CA 2.142 58.574 56.400 0.054 0.000 0.839 335 E CB -0.297 29.422 29.700 0.032 0.000 0.758 335 E HN 0.069 nan 8.360 nan 0.000 0.457 336 D N -1.393 119.044 120.400 0.062 0.000 2.172 336 D HA -0.232 4.398 4.640 -0.017 0.000 0.196 336 D C 1.760 178.084 176.300 0.041 0.000 0.999 336 D CA 1.495 55.519 54.000 0.040 0.000 0.856 336 D CB -0.332 40.527 40.800 0.098 0.000 0.934 336 D HN 0.473 nan 8.370 nan 0.000 0.453 337 Y N 0.907 121.234 120.300 0.046 0.000 2.206 337 Y HA -0.085 4.461 4.550 -0.006 0.000 0.292 337 Y C 2.240 178.155 175.900 0.024 0.000 1.123 337 Y CA 2.057 60.212 58.100 0.091 0.000 1.142 337 Y CB -0.371 38.159 38.460 0.117 0.000 1.006 337 Y HN 0.069 nan 8.280 nan 0.000 0.518 338 E N 0.128 120.411 120.200 0.137 0.000 2.118 338 E HA -0.283 4.056 4.350 -0.017 0.000 0.195 338 E C 1.952 178.493 176.600 -0.099 0.000 0.992 338 E CA 1.966 58.382 56.400 0.027 0.000 0.804 338 E CB -0.486 29.260 29.700 0.076 0.000 0.741 338 E HN 0.655 nan 8.360 nan 0.000 0.458 339 E N -0.622 119.512 120.200 -0.111 0.000 2.299 339 E HA -0.031 4.309 4.350 -0.017 0.000 0.193 339 E C 1.208 177.677 176.600 -0.217 0.000 0.998 339 E CA 0.831 57.153 56.400 -0.131 0.000 0.851 339 E CB 0.164 29.806 29.700 -0.096 0.000 0.795 339 E HN 0.397 nan 8.360 nan 0.000 0.492 340 N N -2.109 116.374 118.700 -0.363 0.000 2.804 340 N HA 0.024 4.754 4.740 -0.017 0.000 0.250 340 N C 0.558 175.815 175.510 -0.422 0.000 1.024 340 N CA -0.074 52.672 53.050 -0.507 0.000 0.995 340 N CB 0.410 38.322 38.487 -0.957 0.000 1.690 340 N HN -0.031 nan 8.380 nan 0.000 0.515 341 Y N 2.378 122.506 120.300 -0.287 0.000 2.482 341 Y HA 0.172 4.710 4.550 -0.020 0.000 0.270 341 Y C 1.794 177.392 175.900 -0.503 0.000 1.152 341 Y CA 0.169 58.077 58.100 -0.320 0.000 1.292 341 Y CB -0.219 38.123 38.460 -0.197 0.000 1.070 341 Y HN 0.131 nan 8.280 nan 0.000 0.528 342 K N -0.104 119.958 120.400 -0.562 0.000 2.044 342 K HA -0.202 4.108 4.320 -0.017 0.000 0.210 342 K C 0.248 176.781 176.600 -0.111 0.000 1.049 342 K CA 2.277 58.300 56.287 -0.439 0.000 0.927 342 K CB -0.287 32.062 32.500 -0.253 0.000 0.713 342 K HN 0.014 nan 8.250 nan 0.000 0.443 343 D N 0.704 121.059 120.400 -0.075 0.000 2.561 343 D HA 0.088 4.718 4.640 -0.017 0.000 0.232 343 D C 0.392 176.697 176.300 0.009 0.000 1.198 343 D CA 0.196 54.188 54.000 -0.013 0.000 0.826 343 D CB 0.605 41.394 40.800 -0.018 0.000 0.992 343 D HN 0.600 nan 8.370 nan 0.000 0.490 344 K N -1.839 118.578 120.400 0.030 0.000 2.532 344 K HA 0.113 4.423 4.320 -0.017 0.000 0.169 344 K C 0.083 176.715 176.600 0.054 0.000 1.870 344 K CA -0.137 56.164 56.287 0.024 0.000 1.217 344 K CB 0.707 33.215 32.500 0.013 0.000 1.863 344 K HN -0.048 nan 8.250 nan 0.000 0.566 345 L N 1.907 123.226 121.223 0.159 0.000 2.301 345 L HA 0.558 4.888 4.340 -0.017 0.000 0.264 345 L C -0.725 176.385 176.870 0.400 0.000 1.016 345 L CA -1.275 53.769 54.840 0.340 0.000 0.821 345 L CB 2.067 44.296 42.059 0.284 0.000 1.346 345 L HN -0.024 nan 8.230 nan 0.000 0.429 346 K N 0.361 120.939 120.400 0.297 0.000 2.118 346 K HA 0.347 4.657 4.320 -0.017 0.000 0.254 346 K C 0.222 176.755 176.600 -0.113 0.000 0.961 346 K CA -0.710 55.520 56.287 -0.095 0.000 0.876 346 K CB 2.123 34.159 32.500 -0.774 0.000 1.077 346 K HN 0.409 nan 8.250 nan 0.000 0.440 347 K N 0.814 121.048 120.400 -0.278 0.000 2.103 347 K HA -0.126 4.184 4.320 -0.017 0.000 0.204 347 K C 0.469 176.918 176.600 -0.252 0.000 1.052 347 K CA 1.272 57.321 56.287 -0.397 0.000 0.945 347 K CB 0.247 32.383 32.500 -0.608 0.000 0.722 347 K HN 0.402 nan 8.250 nan 0.000 0.443 348 Q N -0.305 119.302 119.800 -0.321 0.000 2.304 348 Q HA 0.299 4.629 4.340 -0.017 0.000 0.270 348 Q C -1.819 173.970 176.000 -0.351 0.000 1.035 348 Q CA -0.603 55.062 55.803 -0.229 0.000 0.781 348 Q CB 1.379 30.014 28.738 -0.171 0.000 1.261 348 Q HN -0.003 nan 8.270 nan 0.000 0.444 349 Y N 1.137 121.391 120.300 -0.078 0.000 2.468 349 Y HA 0.459 5.001 4.550 -0.014 0.000 0.342 349 Y C -0.444 175.409 175.900 -0.077 0.000 1.021 349 Y CA -0.762 57.287 58.100 -0.085 0.000 1.079 349 Y CB 2.019 40.436 38.460 -0.072 0.000 1.226 349 Y HN 0.488 nan 8.280 nan 0.000 0.460 350 D N 1.899 122.352 120.400 0.088 0.000 2.365 350 D HA 0.602 5.232 4.640 -0.017 0.000 0.235 350 D C -1.489 174.812 176.300 0.001 0.000 1.368 350 D CA 0.109 54.127 54.000 0.029 0.000 1.001 350 D CB 0.900 41.697 40.800 -0.005 0.000 1.364 350 D HN 0.753 nan 8.370 nan 0.000 0.577 351 A N 2.884 125.693 122.820 -0.019 0.000 2.515 351 A HA 0.543 4.852 4.320 -0.017 0.000 0.299 351 A C -0.963 176.551 177.584 -0.116 0.000 1.179 351 A CA -0.805 51.187 52.037 -0.076 0.000 0.656 351 A CB 0.936 19.878 19.000 -0.096 0.000 1.306 351 A HN 0.291 nan 8.150 nan 0.000 0.459 352 K N 0.435 120.717 120.400 -0.197 0.000 2.436 352 K HA 0.270 4.580 4.320 -0.017 0.000 0.275 352 K C 0.873 177.280 176.600 -0.322 0.000 0.999 352 K CA 0.617 56.755 56.287 -0.248 0.000 0.980 352 K CB 0.379 32.658 32.500 -0.368 0.000 0.919 352 K HN 0.625 nan 8.250 nan 0.000 0.484 353 T N 1.518 115.936 114.554 -0.228 0.000 2.699 353 T HA -0.228 4.112 4.350 -0.017 0.000 0.268 353 T C 1.662 175.988 174.700 -0.624 0.000 1.036 353 T CA 2.126 64.060 62.100 -0.277 0.000 1.147 353 T CB -0.496 68.299 68.868 -0.123 0.000 0.862 353 T HN 0.806 nan 8.240 nan 0.000 0.446 354 H N 0.532 119.129 119.070 -0.788 0.000 2.389 354 H HA 0.117 4.663 4.556 -0.016 0.000 0.299 354 H C 2.010 177.046 175.328 -0.486 0.000 1.081 354 H CA 1.181 56.717 56.048 -0.854 0.000 1.345 354 H CB -0.714 28.684 29.762 -0.607 0.000 1.393 354 H HN 0.351 nan 8.280 nan 0.000 0.520 355 I N 0.387 120.485 120.570 -0.786 0.000 2.406 355 I HA -0.167 3.993 4.170 -0.017 0.000 0.249 355 I C 2.085 178.023 176.117 -0.297 0.000 1.122 355 I CA 0.591 61.605 61.300 -0.476 0.000 1.431 355 I CB -0.038 37.679 38.000 -0.473 0.000 1.087 355 I HN 0.197 nan 8.210 nan 0.000 0.424 356 V N 0.644 120.366 119.914 -0.321 0.000 2.237 356 V HA -0.298 3.812 4.120 -0.017 0.000 0.245 356 V C 2.427 178.333 176.094 -0.314 0.000 1.046 356 V CA 1.702 63.806 62.300 -0.328 0.000 1.007 356 V CB -0.659 31.043 31.823 -0.201 0.000 0.638 356 V HN 0.332 nan 8.190 nan 0.000 0.445 357 L N 0.247 121.221 121.223 -0.415 0.000 2.043 357 L HA -0.176 4.154 4.340 -0.017 0.000 0.212 357 L C 2.526 179.195 176.870 -0.334 0.000 1.075 357 L CA 2.180 56.658 54.840 -0.604 0.000 0.752 357 L CB -0.842 40.725 42.059 -0.819 0.000 0.891 357 L HN 0.312 nan 8.230 nan 0.000 0.432 358 S N -1.595 113.958 115.700 -0.245 0.000 2.356 358 S HA -0.234 4.226 4.470 -0.017 0.000 0.223 358 S C 1.962 176.505 174.600 -0.096 0.000 1.032 358 S CA 1.203 59.318 58.200 -0.142 0.000 1.005 358 S CB -0.574 62.572 63.200 -0.089 0.000 0.867 358 S HN 0.655 nan 8.310 nan 0.000 0.449 359 H N 1.196 120.167 119.070 -0.166 0.000 2.293 359 H HA -0.061 4.485 4.556 -0.017 0.000 0.300 359 H C 2.103 177.378 175.328 -0.088 0.000 1.082 359 H CA 1.886 57.880 56.048 -0.090 0.000 1.308 359 H CB -0.389 29.353 29.762 -0.033 0.000 1.375 359 H HN 0.207 nan 8.280 nan 0.000 0.495 360 V N 1.623 121.512 119.914 -0.042 0.000 2.255 360 V HA -0.291 3.818 4.120 -0.017 0.000 0.247 360 V C 3.124 179.140 176.094 -0.131 0.000 1.051 360 V CA 1.833 64.102 62.300 -0.052 0.000 1.018 360 V CB -0.792 31.024 31.823 -0.012 0.000 0.641 360 V HN 0.319 nan 8.190 nan 0.000 0.445 361 L N -0.709 120.419 121.223 -0.159 0.000 2.017 361 L HA -0.196 4.134 4.340 -0.017 0.000 0.208 361 L C 2.700 179.456 176.870 -0.191 0.000 1.073 361 L CA 1.708 56.433 54.840 -0.192 0.000 0.745 361 L CB -0.694 41.264 42.059 -0.168 0.000 0.894 361 L HN 0.277 nan 8.230 nan 0.000 0.432 362 K N 0.068 120.366 120.400 -0.169 0.000 2.059 362 K HA -0.217 4.092 4.320 -0.017 0.000 0.212 362 K C 2.051 178.547 176.600 -0.174 0.000 1.050 362 K CA 1.705 57.894 56.287 -0.164 0.000 0.927 362 K CB -0.588 31.808 32.500 -0.174 0.000 0.714 362 K HN 0.463 nan 8.250 nan 0.000 0.447 363 G N 0.944 109.616 108.800 -0.213 0.000 2.440 363 G HA2 -0.212 3.738 3.960 -0.017 0.000 0.218 363 G HA3 -0.212 3.738 3.960 -0.017 0.000 0.218 363 G C 1.357 176.198 174.900 -0.099 0.000 1.154 363 G CA 0.656 45.656 45.100 -0.165 0.000 0.767 363 G HN 0.186 nan 8.290 nan 0.000 0.552 364 L N 0.734 121.868 121.223 -0.148 0.000 2.640 364 L HA 0.186 4.516 4.340 -0.017 0.000 0.230 364 L C 2.463 179.260 176.870 -0.122 0.000 1.123 364 L CA 1.051 55.813 54.840 -0.129 0.000 0.900 364 L CB 0.415 42.303 42.059 -0.283 0.000 1.146 364 L HN 0.386 nan 8.230 nan 0.000 0.484 365 T N -6.890 107.581 114.554 -0.138 0.000 2.959 365 T HA 0.084 4.424 4.350 -0.017 0.000 0.254 365 T C 0.499 175.176 174.700 -0.039 0.000 1.003 365 T CA -0.082 61.971 62.100 -0.079 0.000 0.950 365 T CB 0.220 69.020 68.868 -0.113 0.000 1.090 365 T HN 0.035 nan 8.240 nan 0.000 0.503 366 D N 1.466 121.836 120.400 -0.050 0.000 2.772 366 D HA -0.109 4.521 4.640 -0.017 0.000 0.233 366 D C -0.221 176.055 176.300 -0.040 0.000 1.143 366 D CA 0.569 54.547 54.000 -0.038 0.000 0.700 366 D CB -0.627 40.166 40.800 -0.013 0.000 1.076 366 D HN 0.456 nan 8.370 nan 0.000 0.430 367 R N 0.065 120.531 120.500 -0.057 0.000 2.643 367 R HA 0.602 4.931 4.340 -0.017 0.000 0.272 367 R C 0.776 177.041 176.300 -0.058 0.000 0.995 367 R CA -0.555 55.512 56.100 -0.055 0.000 1.032 367 R CB 1.244 31.504 30.300 -0.067 0.000 1.126 367 R HN 0.074 nan 8.270 nan 0.000 0.505 368 R N 0.449 120.919 120.500 -0.049 0.000 2.514 368 R HA 0.354 4.684 4.340 -0.017 0.000 0.301 368 R C -0.407 175.864 176.300 -0.049 0.000 0.962 368 R CA -0.927 55.147 56.100 -0.043 0.000 0.882 368 R CB 1.625 31.909 30.300 -0.027 0.000 1.143 368 R HN 0.217 nan 8.270 nan 0.000 0.452 369 V N 5.064 124.950 119.914 -0.048 0.000 2.485 369 V HA 0.056 4.165 4.120 -0.017 0.000 0.287 369 V C 0.774 176.840 176.094 -0.047 0.000 1.022 369 V CA 0.027 62.295 62.300 -0.053 0.000 1.067 369 V CB 0.068 31.867 31.823 -0.039 0.000 0.967 369 V HN 0.570 nan 8.190 nan 0.000 0.479 370 I N 6.497 127.025 120.570 -0.069 0.000 2.533 370 I HA 0.323 4.483 4.170 -0.017 0.000 0.284 370 I C 0.253 176.326 176.117 -0.072 0.000 1.109 370 I CA 0.130 61.392 61.300 -0.063 0.000 1.412 370 I CB 0.530 38.488 38.000 -0.070 0.000 1.396 370 I HN 0.551 nan 8.210 nan 0.000 0.543 371 V N 3.923 123.818 119.914 -0.032 0.000 3.113 371 V HA 0.674 4.783 4.120 -0.017 0.000 0.316 371 V C -2.612 173.487 176.094 0.008 0.000 1.125 371 V CA -2.695 59.597 62.300 -0.014 0.000 1.026 371 V CB 1.120 32.959 31.823 0.028 0.000 1.080 371 V HN 0.472 nan 8.190 nan 0.000 0.444 372 P HA 0.278 nan 4.420 nan 0.000 0.263 372 P C 0.304 177.646 177.300 0.070 0.000 1.175 372 P CA 1.085 64.229 63.100 0.072 0.000 0.761 372 P CB 0.340 32.092 31.700 0.086 0.000 0.794 373 G N 2.083 110.939 108.800 0.094 0.000 3.134 373 G HA2 0.132 4.082 3.960 -0.017 0.000 0.158 373 G HA3 0.132 4.082 3.960 -0.017 0.000 0.158 373 G C 0.383 175.344 174.900 0.102 0.000 1.334 373 G CA -0.458 44.709 45.100 0.111 0.000 1.001 373 G HN 0.545 nan 8.290 nan 0.000 0.600 374 E N -0.522 119.776 120.200 0.164 0.000 2.502 374 E HA 0.009 4.349 4.350 -0.017 0.000 0.194 374 E C -0.331 176.265 176.600 -0.006 0.000 1.062 374 E CA -0.330 56.145 56.400 0.125 0.000 0.867 374 E CB -0.066 29.749 29.700 0.191 0.000 0.888 374 E HN 0.350 nan 8.360 nan 0.000 0.510 375 Y N 2.494 122.582 120.300 -0.353 0.000 2.377 375 Y HA 0.206 4.746 4.550 -0.017 0.000 0.330 375 Y C -0.339 175.369 175.900 -0.321 0.000 1.108 375 Y CA -0.311 57.346 58.100 -0.740 0.000 1.308 375 Y CB 0.614 38.309 38.460 -1.275 0.000 1.216 375 Y HN -0.284 nan 8.280 nan 0.000 0.518 376 K N 4.267 124.058 120.400 -1.014 0.000 2.468 376 K HA 0.287 4.597 4.320 -0.017 0.000 0.252 376 K C -0.545 175.466 176.600 -0.983 0.000 0.932 376 K CA -0.590 55.223 56.287 -0.790 0.000 0.794 376 K CB 1.886 34.175 32.500 -0.351 0.000 1.241 376 K HN 0.816 nan 8.250 nan 0.000 0.428 377 S N 0.708 116.016 115.700 -0.654 0.000 2.652 377 S HA 0.232 4.692 4.470 -0.017 0.000 0.267 377 S C 1.262 175.762 174.600 -0.166 0.000 1.201 377 S CA -0.221 57.789 58.200 -0.317 0.000 0.996 377 S CB 1.093 64.286 63.200 -0.011 0.000 1.054 377 S HN 0.624 nan 8.310 nan 0.000 0.561 378 K N -0.699 119.663 120.400 -0.063 0.000 2.097 378 K HA -0.054 4.256 4.320 -0.017 0.000 0.205 378 K C 0.330 176.742 176.600 -0.314 0.000 1.050 378 K CA 1.190 57.367 56.287 -0.182 0.000 0.938 378 K CB -0.326 32.057 32.500 -0.195 0.000 0.718 378 K HN 0.741 nan 8.250 nan 0.000 0.442 379 Y N 1.253 121.531 120.300 -0.036 0.000 2.775 379 Y HA 0.083 4.622 4.550 -0.017 0.000 0.349 379 Y C -0.219 175.648 175.900 -0.054 0.000 1.094 379 Y CA -0.231 57.850 58.100 -0.032 0.000 1.467 379 Y CB -0.318 38.136 38.460 -0.011 0.000 1.272 379 Y HN 0.201 nan 8.280 nan 0.000 0.515 380 D N 0.257 120.643 120.400 -0.023 0.000 2.733 380 D HA -0.216 4.414 4.640 -0.017 0.000 0.232 380 D C 0.003 176.269 176.300 -0.056 0.000 1.161 380 D CA 0.696 54.657 54.000 -0.066 0.000 0.653 380 D CB -0.149 40.622 40.800 -0.049 0.000 1.052 380 D HN 0.290 nan 8.370 nan 0.000 0.424 381 Q N -0.827 118.947 119.800 -0.043 0.000 2.185 381 Q HA 0.479 4.809 4.340 -0.017 0.000 0.225 381 Q C 1.155 177.110 176.000 -0.074 0.000 0.983 381 Q CA -0.013 55.767 55.803 -0.039 0.000 0.950 381 Q CB 1.418 30.159 28.738 0.005 0.000 1.176 381 Q HN 0.468 nan 8.270 nan 0.000 0.510 382 C N -1.657 117.626 119.300 -0.027 0.000 2.849 382 C HA 0.884 5.334 4.460 -0.017 0.000 0.271 382 C C 0.230 175.238 174.990 0.031 0.000 1.519 382 C CA -0.535 58.537 59.018 0.091 0.000 1.783 382 C CB -0.713 27.081 27.740 0.090 0.000 2.869 382 C HN 0.608 nan 8.230 nan 0.000 0.527 383 A N 0.533 123.323 122.820 -0.051 0.000 2.594 383 A HA 0.753 5.063 4.320 -0.017 0.000 0.296 383 A C -0.968 176.635 177.584 0.032 0.000 1.061 383 A CA 0.008 51.869 52.037 -0.294 0.000 0.689 383 A CB 0.750 19.157 19.000 -0.989 0.000 1.280 383 A HN 1.370 nan 8.150 nan 0.000 0.406 384 V N -0.562 119.396 119.914 0.073 0.000 2.680 384 V HA 0.874 4.984 4.120 -0.017 0.000 0.309 384 V C 0.313 176.383 176.094 -0.040 0.000 1.052 384 V CA -0.428 61.939 62.300 0.111 0.000 0.908 384 V CB 1.470 33.344 31.823 0.085 0.000 1.001 384 V HN 1.420 nan 8.190 nan 0.000 0.431 385 S N 3.031 118.598 115.700 -0.221 0.000 2.510 385 S HA 0.604 5.064 4.470 -0.017 0.000 0.279 385 S C 0.039 174.444 174.600 -0.325 0.000 1.284 385 S CA 0.300 58.092 58.200 -0.679 0.000 1.059 385 S CB -0.738 62.157 63.200 -0.509 0.000 0.901 385 S HN 1.850 nan 8.310 nan 0.000 0.491 386 C N 2.491 121.635 119.300 -0.259 0.000 3.251 386 C HA 0.954 5.404 4.460 -0.017 0.000 0.376 386 C C -0.620 174.410 174.990 0.066 0.000 1.791 386 C CA -0.446 58.530 59.018 -0.070 0.000 1.163 386 C CB 0.883 28.612 27.740 -0.018 0.000 2.128 386 C HN 0.902 nan 8.230 nan 0.000 0.429 387 S N -0.233 115.516 115.700 0.082 0.000 2.546 387 S HA 0.765 5.225 4.470 -0.017 0.000 0.274 387 S C -1.290 173.320 174.600 0.018 0.000 1.121 387 S CA -0.323 57.928 58.200 0.086 0.000 0.887 387 S CB 1.618 64.827 63.200 0.014 0.000 1.094 387 S HN 1.734 nan 8.310 nan 0.000 0.474 388 F N 2.977 122.752 119.950 -0.292 0.000 2.460 388 F HA 0.602 5.119 4.527 -0.017 0.000 0.341 388 F C 0.401 176.039 175.800 -0.270 0.000 1.130 388 F CA -0.478 57.270 58.000 -0.421 0.000 0.962 388 F CB 0.632 39.175 39.000 -0.762 0.000 1.171 388 F HN 0.994 nan 8.300 nan 0.000 0.436 389 K N 2.778 122.689 120.400 -0.815 0.000 1.721 389 K HA -0.330 3.980 4.320 -0.017 0.000 0.121 389 K C 0.955 177.383 176.600 -0.287 0.000 1.152 389 K CA 1.779 57.742 56.287 -0.541 0.000 0.360 389 K CB -1.519 30.600 32.500 -0.634 0.000 0.626 389 K HN 0.686 nan 8.250 nan 0.000 0.878 390 A N 1.358 124.045 122.820 -0.221 0.000 2.195 390 A HA 0.091 4.401 4.320 -0.017 0.000 0.210 390 A C 0.108 177.662 177.584 -0.050 0.000 1.165 390 A CA 0.137 52.106 52.037 -0.113 0.000 0.806 390 A CB -0.430 18.513 19.000 -0.095 0.000 0.847 390 A HN 0.447 nan 8.150 nan 0.000 0.482 391 N N 1.961 120.642 118.700 -0.031 0.000 2.497 391 N HA 0.137 4.867 4.740 -0.017 0.000 0.271 391 N C -0.860 174.747 175.510 0.161 0.000 1.142 391 N CA 0.016 53.115 53.050 0.082 0.000 0.965 391 N CB 0.840 39.420 38.487 0.154 0.000 1.077 391 N HN 0.331 nan 8.380 nan 0.000 0.462 392 E N 1.046 121.332 120.200 0.144 0.000 2.249 392 E HA 0.494 4.833 4.350 -0.017 0.000 0.280 392 E C 0.223 176.930 176.600 0.178 0.000 1.016 392 E CA -0.465 56.014 56.400 0.131 0.000 0.830 392 E CB 1.877 31.603 29.700 0.043 0.000 1.081 392 E HN 0.784 nan 8.360 nan 0.000 0.395 393 G N 1.665 110.557 108.800 0.153 0.000 2.494 393 G HA2 0.341 4.291 3.960 -0.017 0.000 0.308 393 G HA3 0.341 4.291 3.960 -0.017 0.000 0.308 393 G C -1.955 172.772 174.900 -0.289 0.000 1.263 393 G CA -0.667 44.386 45.100 -0.077 0.000 0.840 393 G HN 0.348 nan 8.290 nan 0.000 0.479 394 Y N -0.920 119.153 120.300 -0.378 0.000 2.446 394 Y HA 0.693 5.233 4.550 -0.017 0.000 0.345 394 Y C -0.209 175.569 175.900 -0.203 0.000 0.984 394 Y CA -0.665 57.303 58.100 -0.221 0.000 1.058 394 Y CB 2.359 40.690 38.460 -0.215 0.000 1.220 394 Y HN 0.486 nan 8.280 nan 0.000 0.455 395 L N 3.877 125.089 121.223 -0.018 0.000 2.296 395 L HA 0.491 4.821 4.340 -0.017 0.000 0.286 395 L C -1.823 175.024 176.870 -0.038 0.000 1.023 395 L CA -0.782 54.028 54.840 -0.049 0.000 0.812 395 L CB 0.307 42.232 42.059 -0.224 0.000 1.223 395 L HN 0.437 nan 8.230 nan 0.000 0.421 396 Y N 5.887 126.197 120.300 0.017 0.000 2.402 396 Y HA 0.485 5.025 4.550 -0.017 0.000 0.332 396 Y C -2.150 173.766 175.900 0.025 0.000 0.960 396 Y CA -2.887 55.244 58.100 0.052 0.000 1.228 396 Y CB 0.860 39.415 38.460 0.157 0.000 1.120 396 Y HN 0.515 nan 8.280 nan 0.000 0.491 397 P HA 0.275 nan 4.420 nan 0.000 0.287 397 P C -0.590 176.750 177.300 0.068 0.000 1.307 397 P CA -0.022 63.056 63.100 -0.036 0.000 0.777 397 P CB 0.883 32.374 31.700 -0.348 0.000 0.883 398 L N 2.368 123.648 121.223 0.094 0.000 2.365 398 L HA 0.395 4.725 4.340 -0.017 0.000 0.267 398 L C 1.345 178.317 176.870 0.170 0.000 1.033 398 L CA -0.776 54.110 54.840 0.077 0.000 0.802 398 L CB 0.777 42.790 42.059 -0.075 0.000 1.267 398 L HN 0.206 nan 8.230 nan 0.000 0.457 399 D N -0.078 120.420 120.400 0.163 0.000 2.351 399 D HA -0.096 4.534 4.640 -0.017 0.000 0.216 399 D C 0.859 177.165 176.300 0.009 0.000 0.968 399 D CA 1.298 55.413 54.000 0.192 0.000 0.899 399 D CB 0.063 40.948 40.800 0.143 0.000 0.907 399 D HN 0.561 nan 8.370 nan 0.000 0.514 400 N N -0.876 117.633 118.700 -0.317 0.000 2.380 400 N HA 0.280 5.010 4.740 -0.017 0.000 0.227 400 N C 0.196 174.944 175.510 -1.271 0.000 1.139 400 N CA 0.043 52.808 53.050 -0.474 0.000 0.843 400 N CB 1.045 39.408 38.487 -0.207 0.000 1.327 400 N HN -0.006 nan 8.380 nan 0.000 0.470 401 A N 0.046 121.923 122.820 -1.572 0.000 2.602 401 A HA 0.670 4.980 4.320 -0.017 0.000 0.290 401 A C -1.850 175.138 177.584 -0.994 0.000 1.114 401 A CA -0.629 50.532 52.037 -1.459 0.000 0.683 401 A CB 0.653 19.017 19.000 -1.061 0.000 1.281 401 A HN 0.022 nan 8.150 nan 0.000 0.416 402 F N -0.053 119.723 119.950 -0.291 0.000 2.379 402 F HA 0.680 5.197 4.527 -0.017 0.000 0.332 402 F C -0.293 175.493 175.800 -0.023 0.000 1.096 402 F CA 0.008 58.019 58.000 0.018 0.000 1.105 402 F CB 1.476 40.580 39.000 0.174 0.000 1.189 402 F HN 0.421 nan 8.300 nan 0.000 0.515 403 F N 4.572 124.589 119.950 0.113 0.000 2.730 403 F HA 0.362 4.879 4.527 -0.017 0.000 0.335 403 F C -1.756 174.093 175.800 0.082 0.000 1.212 403 F CA -1.228 56.802 58.000 0.050 0.000 1.016 403 F CB 0.733 39.730 39.000 -0.004 0.000 1.290 403 F HN 0.278 nan 8.300 nan 0.000 0.495 404 F N 7.396 126.985 119.950 -0.602 0.000 2.421 404 F HA 0.675 5.192 4.527 -0.017 0.000 0.337 404 F C -1.717 173.719 175.800 -0.606 0.000 1.105 404 F CA -0.720 56.995 58.000 -0.475 0.000 1.049 404 F CB 1.055 39.869 39.000 -0.310 0.000 1.139 404 F HN 0.384 nan 8.300 nan 0.000 0.479 405 L N 7.186 127.734 121.223 -1.126 0.000 2.325 405 L HA 0.407 4.737 4.340 -0.017 0.000 0.281 405 L C -0.203 176.205 176.870 -0.770 0.000 1.004 405 L CA 0.223 54.615 54.840 -0.747 0.000 0.823 405 L CB 1.724 43.608 42.059 -0.292 0.000 1.236 405 L HN 1.032 nan 8.230 nan 0.000 0.415 406 T N 2.649 116.957 114.554 -0.410 0.000 3.917 406 T HA 0.042 4.381 4.350 -0.017 0.000 0.258 406 T C -1.140 173.527 174.700 -0.054 0.000 0.638 406 T CA -0.136 61.851 62.100 -0.187 0.000 1.153 406 T CB 0.028 68.811 68.868 -0.141 0.000 0.759 406 T HN 0.511 nan 8.240 nan 0.000 0.376 407 K N 2.218 122.653 120.400 0.059 0.000 2.530 407 K HA 0.351 4.661 4.320 -0.017 0.000 0.338 407 K C -3.036 173.694 176.600 0.216 0.000 1.340 407 K CA -0.880 55.480 56.287 0.121 0.000 1.096 407 K CB 2.257 34.810 32.500 0.089 0.000 1.398 407 K HN 0.261 nan 8.250 nan 0.000 0.503 408 P HA 0.296 nan 4.420 nan 0.000 0.280 408 P C -0.605 176.808 177.300 0.188 0.000 1.272 408 P CA -0.405 62.829 63.100 0.223 0.000 0.819 408 P CB 1.087 32.933 31.700 0.245 0.000 1.122 409 T N 0.821 115.382 114.554 0.012 0.000 2.909 409 T HA 0.569 4.909 4.350 -0.017 0.000 0.286 409 T C -0.061 174.474 174.700 -0.276 0.000 1.002 409 T CA -0.266 61.661 62.100 -0.288 0.000 1.074 409 T CB 0.220 68.748 68.868 -0.567 0.000 0.984 409 T HN 0.224 nan 8.240 nan 0.000 0.495 410 L N 2.533 123.524 121.223 -0.386 0.000 2.455 410 L HA 0.504 4.834 4.340 -0.017 0.000 0.264 410 L C -1.613 175.203 176.870 -0.090 0.000 0.968 410 L CA -1.071 53.683 54.840 -0.144 0.000 0.827 410 L CB 2.224 44.226 42.059 -0.094 0.000 1.317 410 L HN 0.689 nan 8.230 nan 0.000 0.407 411 Y N 4.179 124.539 120.300 0.100 0.000 2.338 411 Y HA 0.654 5.194 4.550 -0.017 0.000 0.333 411 Y C -1.002 175.059 175.900 0.268 0.000 0.968 411 Y CA -0.588 57.691 58.100 0.298 0.000 1.123 411 Y CB 1.422 40.191 38.460 0.515 0.000 1.165 411 Y HN 0.371 nan 8.280 nan 0.000 0.452 412 I N 9.172 129.670 120.570 -0.120 0.000 2.448 412 I HA 0.356 4.516 4.170 -0.017 0.000 0.281 412 I C -2.533 173.488 176.117 -0.161 0.000 1.027 412 I CA -2.295 59.018 61.300 0.022 0.000 1.111 412 I CB 1.612 39.757 38.000 0.241 0.000 1.236 412 I HN 0.466 nan 8.210 nan 0.000 0.452 413 P HA 0.027 nan 4.420 nan 0.000 0.265 413 P C 0.476 177.839 177.300 0.106 0.000 1.193 413 P CA -0.030 63.019 63.100 -0.084 0.000 0.765 413 P CB 0.331 32.088 31.700 0.094 0.000 0.823 414 F N 1.195 121.119 119.950 -0.043 0.000 2.269 414 F HA -0.153 4.364 4.527 -0.017 0.000 0.301 414 F C 2.394 178.200 175.800 0.010 0.000 1.082 414 F CA 1.557 59.539 58.000 -0.030 0.000 1.360 414 F CB -1.835 37.100 39.000 -0.109 0.000 1.041 414 F HN 0.288 nan 8.300 nan 0.000 0.512 415 S N -0.700 115.117 115.700 0.196 0.000 2.419 415 S HA -0.170 4.290 4.470 -0.017 0.000 0.233 415 S C 1.370 176.039 174.600 0.115 0.000 1.016 415 S CA 1.470 59.746 58.200 0.126 0.000 0.974 415 S CB -0.419 62.836 63.200 0.093 0.000 0.786 415 S HN 0.260 nan 8.310 nan 0.000 0.492 416 D N 1.033 121.514 120.400 0.135 0.000 2.340 416 D HA 0.234 4.864 4.640 -0.017 0.000 0.220 416 D C -0.232 176.143 176.300 0.125 0.000 1.039 416 D CA 0.110 54.181 54.000 0.118 0.000 0.866 416 D CB 0.333 41.205 40.800 0.119 0.000 0.913 416 D HN 0.276 nan 8.370 nan 0.000 0.523 417 V N 0.879 120.884 119.914 0.152 0.000 2.407 417 V HA 0.114 4.224 4.120 -0.017 0.000 0.278 417 V C 1.424 177.566 176.094 0.081 0.000 1.037 417 V CA -0.146 62.239 62.300 0.141 0.000 0.900 417 V CB 1.749 33.697 31.823 0.209 0.000 0.983 417 V HN -0.025 nan 8.190 nan 0.000 0.459 418 S N 4.762 120.497 115.700 0.058 0.000 2.406 418 S HA 0.219 4.679 4.470 -0.017 0.000 0.224 418 S C 0.428 175.043 174.600 0.024 0.000 1.030 418 S CA 1.106 59.327 58.200 0.034 0.000 0.958 418 S CB -0.033 63.183 63.200 0.026 0.000 0.811 418 S HN 0.808 nan 8.310 nan 0.000 0.489 419 M N -1.404 118.213 119.600 0.029 0.000 3.043 419 M HA 0.435 4.905 4.480 -0.017 0.000 0.264 419 M C -2.173 174.147 176.300 0.033 0.000 0.969 419 M CA -0.937 54.374 55.300 0.020 0.000 0.785 419 M CB 1.747 34.353 32.600 0.009 0.000 1.634 419 M HN -0.280 nan 8.290 nan 0.000 0.560 420 V N 2.135 122.071 119.914 0.036 0.000 2.448 420 V HA 0.552 4.662 4.120 -0.017 0.000 0.295 420 V C -0.728 175.396 176.094 0.050 0.000 1.025 420 V CA -0.562 61.773 62.300 0.058 0.000 0.859 420 V CB 1.784 33.676 31.823 0.114 0.000 0.988 420 V HN 0.830 nan 8.190 nan 0.000 0.431 421 N N 4.374 123.102 118.700 0.046 0.000 2.456 421 N HA 0.523 5.253 4.740 -0.017 0.000 0.288 421 N C -1.007 174.563 175.510 0.099 0.000 1.059 421 N CA -0.450 52.631 53.050 0.052 0.000 0.946 421 N CB 2.116 40.621 38.487 0.031 0.000 1.150 421 N HN 0.438 nan 8.380 nan 0.000 0.479 422 I N 1.707 122.335 120.570 0.097 0.000 2.378 422 I HA 0.347 4.506 4.170 -0.017 0.000 0.291 422 I C 0.033 176.224 176.117 0.123 0.000 0.992 422 I CA -0.431 60.961 61.300 0.153 0.000 1.154 422 I CB 0.918 38.928 38.000 0.016 0.000 1.315 422 I HN 0.445 nan 8.210 nan 0.000 0.448 423 S N 3.687 119.520 115.700 0.221 0.000 2.552 423 S HA 0.841 5.300 4.470 -0.017 0.000 0.272 423 S C -0.271 174.442 174.600 0.189 0.000 1.150 423 S CA -1.011 57.275 58.200 0.143 0.000 0.849 423 S CB 1.921 65.172 63.200 0.084 0.000 1.113 423 S HN 0.843 nan 8.310 nan 0.000 0.458 434 T N -0.673 113.946 114.554 0.108 0.000 2.909 434 T HA 0.857 5.196 4.350 -0.017 0.000 0.299 434 T C -0.278 174.525 174.700 0.173 0.000 1.073 434 T CA -0.264 61.910 62.100 0.123 0.000 0.999 434 T CB 1.296 70.180 68.868 0.025 0.000 1.098 434 T HN 1.737 nan 8.240 nan 0.000 0.477 435 F N -0.585 119.381 119.950 0.026 0.000 2.639 435 F HA 0.907 5.424 4.527 -0.017 0.000 0.339 435 F C -1.255 174.562 175.800 0.028 0.000 1.071 435 F CA -1.137 56.878 58.000 0.025 0.000 0.994 435 F CB 1.243 40.261 39.000 0.030 0.000 1.341 435 F HN 0.367 nan 8.300 nan 0.000 0.498 436 D N 1.517 121.928 120.400 0.018 0.000 2.350 436 D HA 0.447 5.077 4.640 -0.017 0.000 0.245 436 D C -1.475 174.857 176.300 0.053 0.000 1.036 436 D CA -0.192 53.757 54.000 -0.084 0.000 0.848 436 D CB 2.656 43.449 40.800 -0.011 0.000 1.307 436 D HN 0.650 nan 8.370 nan 0.000 0.469 437 L N 1.223 122.430 121.223 -0.026 0.000 2.316 437 L HA 0.300 4.630 4.340 -0.017 0.000 0.280 437 L C -0.359 176.515 176.870 0.007 0.000 1.006 437 L CA -0.377 54.517 54.840 0.091 0.000 0.836 437 L CB 1.252 43.373 42.059 0.103 0.000 1.221 437 L HN 0.286 nan 8.230 nan 0.000 0.418 438 E N 4.443 124.647 120.200 0.007 0.000 2.109 438 E HA 0.394 4.734 4.350 -0.017 0.000 0.278 438 E C -1.527 175.030 176.600 -0.071 0.000 0.954 438 E CA -0.681 55.684 56.400 -0.059 0.000 0.779 438 E CB 1.384 31.066 29.700 -0.031 0.000 1.093 438 E HN 0.508 nan 8.360 nan 0.000 0.401 439 V N 5.843 125.665 119.914 -0.152 0.000 2.311 439 V HA 0.170 4.280 4.120 -0.017 0.000 0.275 439 V C -0.183 175.866 176.094 -0.075 0.000 1.022 439 V CA -0.741 61.480 62.300 -0.132 0.000 0.830 439 V CB 1.296 32.945 31.823 -0.289 0.000 1.012 439 V HN 0.500 nan 8.190 nan 0.000 0.452 440 V N 6.456 126.358 119.914 -0.018 0.000 2.348 440 V HA 0.313 4.423 4.120 -0.017 0.000 0.270 440 V C 0.170 176.275 176.094 0.017 0.000 1.037 440 V CA -0.600 61.695 62.300 -0.008 0.000 0.872 440 V CB 1.150 32.971 31.823 -0.002 0.000 1.002 440 V HN 0.495 nan 8.190 nan 0.000 0.464 441 L N 5.506 126.737 121.223 0.013 0.000 2.417 441 L HA 0.413 4.743 4.340 -0.017 0.000 0.268 441 L C 1.025 177.913 176.870 0.030 0.000 1.158 441 L CA 0.329 55.189 54.840 0.033 0.000 0.819 441 L CB 0.263 42.338 42.059 0.027 0.000 1.112 441 L HN 0.636 nan 8.230 nan 0.000 0.458 442 R N 1.154 121.678 120.500 0.040 0.000 2.822 442 R HA 0.140 4.469 4.340 -0.017 0.000 0.277 442 R C 0.659 176.976 176.300 0.027 0.000 1.102 442 R CA -0.074 56.045 56.100 0.033 0.000 1.207 442 R CB 0.101 30.424 30.300 0.039 0.000 1.139 442 R HN 0.706 nan 8.270 nan 0.000 0.557 443 S N 1.309 117.023 115.700 0.023 0.000 3.581 443 S HA -0.157 4.303 4.470 -0.017 0.000 0.354 443 S C -0.272 174.338 174.600 0.016 0.000 1.059 443 S CA 0.954 59.165 58.200 0.019 0.000 1.060 443 S CB -1.427 61.787 63.200 0.023 0.000 0.908 443 S HN 0.886 nan 8.310 nan 0.000 0.475 444 N N -0.705 118.003 118.700 0.013 0.000 2.735 444 N HA -0.186 4.544 4.740 -0.017 0.000 0.248 444 N C 0.358 175.873 175.510 0.008 0.000 1.083 444 N CA 0.859 53.914 53.050 0.008 0.000 0.703 444 N CB -0.457 38.033 38.487 0.006 0.000 1.005 444 N HN 0.552 nan 8.380 nan 0.000 0.550 445 R N 0.291 120.798 120.500 0.011 0.000 2.388 445 R HA 0.216 4.545 4.340 -0.017 0.000 0.247 445 R C 1.640 177.941 176.300 0.002 0.000 0.931 445 R CA 0.701 56.807 56.100 0.010 0.000 1.082 445 R CB 0.021 30.333 30.300 0.019 0.000 1.135 445 R HN 0.501 nan 8.270 nan 0.000 0.525 446 G N 1.035 109.834 108.800 -0.002 0.000 2.598 446 G HA2 -0.304 3.645 3.960 -0.017 0.000 0.244 446 G HA3 -0.304 3.645 3.960 -0.017 0.000 0.244 446 G C -0.423 174.465 174.900 -0.021 0.000 1.302 446 G CA -0.063 45.029 45.100 -0.012 0.000 0.903 446 G HN 0.427 nan 8.290 nan 0.000 0.575 447 S N -1.783 113.896 115.700 -0.036 0.000 2.542 447 S HA 0.802 5.262 4.470 -0.017 0.000 0.293 447 S C -0.535 174.008 174.600 -0.094 0.000 1.089 447 S CA 0.338 58.501 58.200 -0.062 0.000 0.961 447 S CB 2.337 65.501 63.200 -0.060 0.000 1.062 447 S HN 1.288 nan 8.310 nan 0.000 0.483 448 T N 2.587 117.037 114.554 -0.173 0.000 2.770 448 T HA 0.571 4.910 4.350 -0.017 0.000 0.283 448 T C -0.666 173.771 174.700 -0.439 0.000 0.988 448 T CA -0.369 61.551 62.100 -0.300 0.000 0.957 448 T CB 1.274 69.841 68.868 -0.502 0.000 0.930 448 T HN 0.704 nan 8.240 nan 0.000 0.443 449 T N 4.057 118.402 114.554 -0.349 0.000 2.770 449 T HA 0.495 4.835 4.350 -0.017 0.000 0.283 449 T C -0.649 173.801 174.700 -0.417 0.000 0.988 449 T CA -0.449 61.453 62.100 -0.330 0.000 0.957 449 T CB 0.097 68.863 68.868 -0.169 0.000 0.930 449 T HN 0.320 nan 8.240 nan 0.000 0.443 450 F N 2.595 122.463 119.950 -0.136 0.000 2.361 450 F HA 0.629 5.146 4.527 -0.017 0.000 0.364 450 F C 0.710 176.400 175.800 -0.184 0.000 1.120 450 F CA -1.020 56.877 58.000 -0.171 0.000 1.102 450 F CB 0.573 39.449 39.000 -0.207 0.000 1.183 450 F HN 0.601 nan 8.300 nan 0.000 0.476 451 A N 2.786 125.600 122.820 -0.010 0.000 2.294 451 A HA 0.560 4.870 4.320 -0.017 0.000 0.330 451 A C 0.432 177.946 177.584 -0.117 0.000 1.133 451 A CA -0.758 51.226 52.037 -0.088 0.000 0.836 451 A CB 0.203 19.155 19.000 -0.080 0.000 1.190 451 A HN 0.939 nan 8.150 nan 0.000 0.492 452 N N -1.150 117.459 118.700 -0.151 0.000 2.780 452 N HA -0.139 4.591 4.740 -0.017 0.000 0.248 452 N C -0.715 174.691 175.510 -0.172 0.000 1.102 452 N CA 0.463 53.435 53.050 -0.129 0.000 0.697 452 N CB -1.354 37.087 38.487 -0.077 0.000 1.028 452 N HN 0.651 nan 8.380 nan 0.000 0.554 453 I N 0.693 121.060 120.570 -0.337 0.000 2.533 453 I HA 0.017 4.177 4.170 -0.017 0.000 0.284 453 I C 1.118 177.154 176.117 -0.135 0.000 1.109 453 I CA 0.123 61.219 61.300 -0.339 0.000 1.412 453 I CB 1.026 38.627 38.000 -0.665 0.000 1.396 453 I HN 0.125 nan 8.210 nan 0.000 0.543 454 S N 5.137 120.852 115.700 0.025 0.000 2.544 454 S HA -0.039 4.421 4.470 -0.017 0.000 0.290 454 S C 1.337 176.105 174.600 0.280 0.000 1.276 454 S CA -0.187 58.090 58.200 0.129 0.000 1.075 454 S CB 0.280 63.546 63.200 0.110 0.000 0.849 454 S HN 0.648 nan 8.310 nan 0.000 0.494 455 K N 3.502 124.077 120.400 0.291 0.000 2.127 455 K HA -0.182 4.128 4.320 -0.017 0.000 0.208 455 K C 1.783 178.495 176.600 0.186 0.000 1.047 455 K CA 1.918 58.370 56.287 0.275 0.000 0.927 455 K CB -0.065 32.528 32.500 0.156 0.000 0.716 455 K HN 0.730 nan 8.250 nan 0.000 0.450 456 E N -0.225 120.077 120.200 0.169 0.000 2.284 456 E HA -0.239 4.101 4.350 -0.017 0.000 0.200 456 E C 1.306 178.000 176.600 0.156 0.000 1.008 456 E CA 1.218 57.705 56.400 0.145 0.000 0.829 456 E CB 0.060 29.868 29.700 0.180 0.000 0.744 456 E HN 0.295 nan 8.360 nan 0.000 0.491 457 E N -0.190 120.146 120.200 0.227 0.000 2.481 457 E HA -0.020 4.319 4.350 -0.017 0.000 0.198 457 E C 1.587 178.357 176.600 0.283 0.000 1.027 457 E CA -0.066 56.486 56.400 0.253 0.000 0.900 457 E CB 0.283 30.150 29.700 0.279 0.000 0.993 457 E HN 0.167 nan 8.360 nan 0.000 0.482 458 Q N 0.224 120.158 119.800 0.222 0.000 2.002 458 Q HA -0.300 4.029 4.340 -0.017 0.000 0.204 458 Q C 1.560 177.570 176.000 0.018 0.000 0.988 458 Q CA 2.061 57.859 55.803 -0.008 0.000 0.843 458 Q CB 0.104 28.573 28.738 -0.447 0.000 0.908 458 Q HN 0.197 nan 8.270 nan 0.000 0.420 459 Q N 0.690 120.496 119.800 0.010 0.000 1.967 459 Q HA -0.200 4.129 4.340 -0.017 0.000 0.210 459 Q C 2.192 178.242 176.000 0.084 0.000 1.005 459 Q CA 2.096 57.913 55.803 0.023 0.000 0.862 459 Q CB -0.638 28.107 28.738 0.012 0.000 0.939 459 Q HN 0.393 nan 8.270 nan 0.000 0.417 460 L N -0.254 121.031 121.223 0.104 0.000 2.081 460 L HA -0.213 4.117 4.340 -0.017 0.000 0.212 460 L C 2.300 179.340 176.870 0.284 0.000 1.080 460 L CA 0.735 55.660 54.840 0.141 0.000 0.754 460 L CB -0.560 41.542 42.059 0.071 0.000 0.893 460 L HN 0.253 nan 8.230 nan 0.000 0.433 461 L N -0.052 121.371 121.223 0.335 0.000 2.046 461 L HA -0.210 4.119 4.340 -0.017 0.000 0.208 461 L C 2.413 179.472 176.870 0.315 0.000 1.077 461 L CA 1.753 56.834 54.840 0.401 0.000 0.747 461 L CB -0.529 41.752 42.059 0.369 0.000 0.896 461 L HN 0.216 nan 8.230 nan 0.000 0.432 462 E N -0.844 119.474 120.200 0.198 0.000 2.049 462 E HA -0.310 4.030 4.350 -0.017 0.000 0.198 462 E C 2.157 178.823 176.600 0.108 0.000 1.007 462 E CA 1.845 58.314 56.400 0.116 0.000 0.809 462 E CB -0.135 29.591 29.700 0.043 0.000 0.749 462 E HN 0.636 nan 8.360 nan 0.000 0.450 463 Q N -0.795 119.082 119.800 0.128 0.000 2.291 463 Q HA -0.168 4.162 4.340 -0.017 0.000 0.206 463 Q C 1.813 177.909 176.000 0.159 0.000 0.976 463 Q CA 1.282 57.153 55.803 0.113 0.000 0.875 463 Q CB -0.116 28.686 28.738 0.106 0.000 0.927 463 Q HN 0.360 nan 8.270 nan 0.000 0.450 464 F N 0.311 120.314 119.950 0.088 0.000 2.147 464 F HA -0.047 4.470 4.527 -0.017 0.000 0.291 464 F C 1.640 177.455 175.800 0.025 0.000 1.093 464 F CA 0.696 58.760 58.000 0.106 0.000 1.263 464 F CB 0.131 39.279 39.000 0.246 0.000 1.036 464 F HN -0.081 nan 8.300 nan 0.000 0.481 465 L N 0.889 122.045 121.223 -0.111 0.000 2.131 465 L HA -0.219 4.110 4.340 -0.017 0.000 0.210 465 L C 2.289 178.981 176.870 -0.296 0.000 1.092 465 L CA 1.698 56.338 54.840 -0.334 0.000 0.759 465 L CB -0.775 41.209 42.059 -0.124 0.000 0.903 465 L HN 0.229 nan 8.230 nan 0.000 0.435 466 K N -0.017 120.294 120.400 -0.148 0.000 2.217 466 K HA -0.092 4.218 4.320 -0.017 0.000 0.202 466 K C 1.994 178.513 176.600 -0.135 0.000 1.051 466 K CA 1.387 57.603 56.287 -0.118 0.000 0.952 466 K CB -0.741 31.728 32.500 -0.051 0.000 0.736 466 K HN 0.185 nan 8.250 nan 0.000 0.453 467 S N 0.391 115.998 115.700 -0.155 0.000 2.447 467 S HA -0.021 4.439 4.470 -0.017 0.000 0.233 467 S C 1.357 175.847 174.600 -0.183 0.000 1.006 467 S CA 0.352 58.476 58.200 -0.126 0.000 0.957 467 S CB -0.188 62.977 63.200 -0.058 0.000 0.773 467 S HN 0.179 nan 8.310 nan 0.000 0.507 468 K N 1.464 121.678 120.400 -0.310 0.000 2.417 468 K HA 0.209 4.518 4.320 -0.017 0.000 0.196 468 K C -0.100 176.387 176.600 -0.188 0.000 1.023 468 K CA 0.003 56.132 56.287 -0.264 0.000 1.122 468 K CB -0.526 31.736 32.500 -0.397 0.000 0.850 468 K HN 0.416 nan 8.250 nan 0.000 0.521 469 N N 0.823 119.428 118.700 -0.159 0.000 2.740 469 N HA -0.205 4.525 4.740 -0.017 0.000 0.248 469 N C -0.634 174.799 175.510 -0.129 0.000 1.062 469 N CA 0.598 53.582 53.050 -0.111 0.000 0.704 469 N CB -2.018 36.430 38.487 -0.066 0.000 0.968 469 N HN 0.261 nan 8.380 nan 0.000 0.547 470 L N 0.122 121.224 121.223 -0.201 0.000 2.375 470 L HA 0.299 4.629 4.340 -0.017 0.000 0.271 470 L C 1.299 178.100 176.870 -0.115 0.000 1.107 470 L CA -0.553 54.170 54.840 -0.196 0.000 0.806 470 L CB 0.803 42.657 42.059 -0.341 0.000 1.146 470 L HN -0.019 nan 8.230 nan 0.000 0.447 471 R N 1.749 122.207 120.500 -0.069 0.000 2.389 471 R HA 0.423 4.752 4.340 -0.017 0.000 0.295 471 R C -1.144 175.140 176.300 -0.026 0.000 1.075 471 R CA -0.279 55.798 56.100 -0.039 0.000 1.005 471 R CB 1.185 31.472 30.300 -0.021 0.000 0.987 471 R HN 0.321 nan 8.270 nan 0.000 0.452 472 V N 3.519 123.422 119.914 -0.019 0.000 2.569 472 V HA 0.318 4.427 4.120 -0.017 0.000 0.301 472 V C -0.479 175.614 176.094 -0.001 0.000 1.044 472 V CA -0.920 61.379 62.300 -0.002 0.000 0.874 472 V CB 1.928 33.749 31.823 -0.003 0.000 1.002 472 V HN 0.603 nan 8.190 nan 0.000 0.424 473 K N 4.101 124.505 120.400 0.007 0.000 2.318 473 K HA 0.796 5.105 4.320 -0.017 0.000 0.249 473 K C -0.614 175.989 176.600 0.005 0.000 0.942 473 K CA -0.341 55.947 56.287 0.003 0.000 0.808 473 K CB 2.073 34.576 32.500 0.004 0.000 1.189 473 K HN 0.985 nan 8.250 nan 0.000 0.428 474 N N 0.000 118.697 118.700 -0.005 0.000 1.763 474 N HA 0.000 4.730 4.740 -0.017 0.000 0.220 474 N CA 0.000 53.045 53.050 -0.009 0.000 0.885 474 N CB 0.000 38.467 38.487 -0.034 0.000 1.341 474 N HN 0.000 nan 8.380 nan 0.000 0.667