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 2bcr_1_A DATA FIRST_RESID 251 DATA SEQUENCE NHNLHITEKL EVLAKAYSVQ GDKWRALGYA KAINALKSFH KPVTSYQEAC DATA SEQUENCE SIPGIGKRMA EKIIEILESG HLRKLDHISE SVPVLELFSN IWGAGTKTAQ DATA SEQUENCE MWYQQGFRSL EDIRSQASLT TQQAIGLKHY SDFLERMPRE EATEIEQTVQ DATA SEQUENCE KAAQAFNSGL LCVACGSYRR GKATCGDVDV LITHPDGRSH RGIFSRLLDS DATA SEQUENCE LRQEGFLTDD LVSQEENGQQ QKYLGVCRLP GPGRRHRRLD IIVVPYSEFA DATA SEQUENCE CALLYFTGSA HFNRSMRALA KTKGMSLSEH ALSTAVVRNT HGCKVGPGRV DATA SEQUENCE LPTPTEKDVF RLLGLPYREP AERDW 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 251 N HA 0.000 nan 4.740 nan 0.000 0.220 251 N C 0.000 175.324 175.510 -0.311 0.000 1.280 251 N CA 0.000 52.884 53.050 -0.277 0.000 0.885 251 N CB 0.000 38.423 38.487 -0.107 0.000 1.341 252 H N 0.244 119.317 119.070 0.005 0.000 2.594 252 H HA 0.299 4.854 4.556 -0.002 0.000 0.279 252 H C -0.212 175.121 175.328 0.008 0.000 1.042 252 H CA -0.023 56.019 56.048 -0.011 0.000 1.177 252 H CB 0.658 30.388 29.762 -0.054 0.000 1.524 252 H HN 0.653 nan 8.280 nan 0.000 0.537 253 N N 0.792 119.550 118.700 0.096 0.000 2.536 253 N HA 0.045 4.784 4.740 -0.002 0.000 0.286 253 N C 1.285 176.828 175.510 0.054 0.000 1.577 253 N CA 0.020 53.122 53.050 0.087 0.000 0.883 253 N CB 1.151 39.706 38.487 0.114 0.000 1.390 253 N HN 0.223 nan 8.380 nan 0.000 0.491 254 L N 1.019 122.265 121.223 0.038 0.000 2.079 254 L HA -0.260 4.078 4.340 -0.002 0.000 0.210 254 L C 2.671 179.564 176.870 0.038 0.000 1.081 254 L CA 1.991 56.847 54.840 0.028 0.000 0.752 254 L CB -0.273 41.797 42.059 0.018 0.000 0.896 254 L HN 0.497 nan 8.230 nan 0.000 0.433 255 H N -0.472 118.624 119.070 0.043 0.000 2.456 255 H HA -0.131 4.423 4.556 -0.002 0.000 0.296 255 H C 1.906 177.266 175.328 0.054 0.000 1.079 255 H CA 2.067 58.143 56.048 0.047 0.000 1.322 255 H CB -0.702 29.088 29.762 0.047 0.000 1.388 255 H HN 0.536 nan 8.280 nan 0.000 0.538 256 I N 0.433 121.036 120.570 0.055 0.000 2.385 256 I HA -0.127 4.041 4.170 -0.002 0.000 0.244 256 I C 3.038 179.188 176.117 0.056 0.000 1.089 256 I CA 1.426 62.760 61.300 0.057 0.000 1.410 256 I CB -0.346 37.688 38.000 0.057 0.000 1.117 256 I HN 0.596 nan 8.210 nan 0.000 0.429 257 T N -0.338 114.246 114.554 0.050 0.000 2.881 257 T HA -0.211 4.137 4.350 -0.002 0.000 0.270 257 T C 1.572 176.302 174.700 0.050 0.000 1.068 257 T CA 1.540 63.669 62.100 0.047 0.000 1.131 257 T CB -0.651 68.237 68.868 0.033 0.000 0.871 257 T HN 0.620 nan 8.240 nan 0.000 0.479 258 E N 1.389 121.616 120.200 0.046 0.000 2.208 258 E HA -0.080 4.268 4.350 -0.002 0.000 0.193 258 E C 2.158 178.787 176.600 0.047 0.000 0.988 258 E CA 0.672 57.097 56.400 0.042 0.000 0.828 258 E CB -0.213 29.510 29.700 0.038 0.000 0.763 258 E HN 0.459 nan 8.360 nan 0.000 0.478 259 K N 0.593 121.027 120.400 0.057 0.000 2.137 259 K HA 0.098 4.417 4.320 -0.002 0.000 0.202 259 K C 2.186 178.822 176.600 0.061 0.000 1.052 259 K CA 0.614 56.936 56.287 0.058 0.000 0.961 259 K CB 0.060 32.598 32.500 0.064 0.000 0.741 259 K HN 0.152 nan 8.250 nan 0.000 0.452 260 L N 0.973 122.252 121.223 0.092 0.000 2.201 260 L HA -0.126 4.213 4.340 -0.002 0.000 0.212 260 L C 2.375 179.317 176.870 0.119 0.000 1.105 260 L CA 0.824 55.761 54.840 0.161 0.000 0.775 260 L CB -0.276 41.902 42.059 0.198 0.000 0.913 260 L HN 0.158 nan 8.230 nan 0.000 0.440 261 E N 0.582 120.826 120.200 0.074 0.000 2.110 261 E HA -0.170 4.179 4.350 -0.002 0.000 0.193 261 E C 2.103 178.704 176.600 0.003 0.000 0.988 261 E CA 1.263 57.692 56.400 0.048 0.000 0.804 261 E CB -0.158 29.567 29.700 0.041 0.000 0.745 261 E HN 0.192 nan 8.360 nan 0.000 0.458 262 V N 0.595 120.502 119.914 -0.013 0.000 2.287 262 V HA -0.281 3.838 4.120 -0.002 0.000 0.248 262 V C 2.475 178.487 176.094 -0.138 0.000 1.053 262 V CA 1.899 64.166 62.300 -0.056 0.000 1.027 262 V CB -0.525 31.273 31.823 -0.042 0.000 0.646 262 V HN 0.296 nan 8.190 nan 0.000 0.447 263 L N -0.143 120.970 121.223 -0.183 0.000 2.005 263 L HA -0.124 4.215 4.340 -0.002 0.000 0.207 263 L C 2.787 179.420 176.870 -0.395 0.000 1.072 263 L CA 1.544 56.141 54.840 -0.405 0.000 0.744 263 L CB -0.884 40.896 42.059 -0.465 0.000 0.895 263 L HN 0.339 nan 8.230 nan 0.000 0.433 264 A N 0.628 123.310 122.820 -0.229 0.000 1.903 264 A HA -0.349 3.969 4.320 -0.002 0.000 0.219 264 A C 2.603 180.168 177.584 -0.033 0.000 1.191 264 A CA 3.063 55.067 52.037 -0.054 0.000 0.638 264 A CB -0.932 18.120 19.000 0.088 0.000 0.823 264 A HN 0.381 nan 8.150 nan 0.000 0.451 265 K N -0.840 119.525 120.400 -0.058 0.000 2.097 265 K HA 0.244 4.563 4.320 -0.002 0.000 0.205 265 K C 2.422 178.967 176.600 -0.092 0.000 1.050 265 K CA 1.910 58.169 56.287 -0.048 0.000 0.938 265 K CB -1.386 31.092 32.500 -0.037 0.000 0.718 265 K HN 0.969 nan 8.250 nan 0.000 0.442 266 A N 0.080 122.787 122.820 -0.187 0.000 1.877 266 A HA -0.034 4.285 4.320 -0.002 0.000 0.216 266 A C 2.363 179.812 177.584 -0.226 0.000 1.186 266 A CA 1.699 53.581 52.037 -0.259 0.000 0.620 266 A CB -0.663 18.088 19.000 -0.414 0.000 0.822 266 A HN 0.604 nan 8.150 nan 0.000 0.443 267 Y N 0.094 120.308 120.300 -0.144 0.000 2.224 267 Y HA -0.130 4.417 4.550 -0.005 0.000 0.289 267 Y C 3.150 178.993 175.900 -0.096 0.000 1.146 267 Y CA 0.917 58.943 58.100 -0.123 0.000 1.182 267 Y CB -0.823 37.547 38.460 -0.150 0.000 0.983 267 Y HN 0.363 nan 8.280 nan 0.000 0.524 268 S N -0.106 115.630 115.700 0.059 0.000 2.348 268 S HA -0.161 4.308 4.470 -0.002 0.000 0.221 268 S C 2.274 176.859 174.600 -0.025 0.000 1.033 268 S CA 1.740 59.944 58.200 0.005 0.000 1.010 268 S CB -0.882 62.319 63.200 0.002 0.000 0.891 268 S HN 0.327 nan 8.310 nan 0.000 0.442 269 V N -0.028 119.867 119.914 -0.032 0.000 2.759 269 V HA -0.030 4.088 4.120 -0.002 0.000 0.256 269 V C 1.885 177.952 176.094 -0.045 0.000 1.080 269 V CA 1.774 64.052 62.300 -0.037 0.000 1.101 269 V CB -1.033 30.766 31.823 -0.040 0.000 0.698 269 V HN 0.520 nan 8.190 nan 0.000 0.477 270 Q N 0.710 120.486 119.800 -0.040 0.000 2.425 270 Q HA 0.307 4.646 4.340 -0.002 0.000 0.204 270 Q C 1.802 177.787 176.000 -0.026 0.000 0.933 270 Q CA 0.652 56.434 55.803 -0.036 0.000 0.939 270 Q CB 0.453 29.181 28.738 -0.016 0.000 1.044 270 Q HN 0.929 nan 8.270 nan 0.000 0.513 271 G N 1.401 110.179 108.800 -0.037 0.000 2.176 271 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.232 271 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.232 271 G C 0.026 174.877 174.900 -0.081 0.000 0.986 271 G CA 0.123 45.182 45.100 -0.068 0.000 0.643 271 G HN 0.347 nan 8.290 nan 0.000 0.522 272 D N 1.041 121.423 120.400 -0.029 0.000 2.688 272 D HA 0.223 4.862 4.640 -0.002 0.000 0.228 272 D C 1.621 177.867 176.300 -0.089 0.000 1.116 272 D CA 0.063 54.039 54.000 -0.041 0.000 1.023 272 D CB -0.002 40.802 40.800 0.008 0.000 1.100 272 D HN 0.515 nan 8.370 nan 0.000 0.487 273 K N 1.008 121.265 120.400 -0.239 0.000 2.074 273 K HA -0.187 4.132 4.320 -0.002 0.000 0.209 273 K C 1.464 177.895 176.600 -0.281 0.000 1.048 273 K CA 1.372 57.435 56.287 -0.373 0.000 0.926 273 K CB -0.031 32.044 32.500 -0.707 0.000 0.713 273 K HN 0.400 nan 8.250 nan 0.000 0.444 274 W N 0.441 121.745 121.300 0.006 0.000 2.418 274 W HA -0.004 4.656 4.660 0.000 0.000 0.292 274 W C 2.508 179.031 176.519 0.006 0.000 1.213 274 W CA 0.267 57.615 57.345 0.006 0.000 1.283 274 W CB -0.045 29.409 29.460 -0.011 0.000 1.119 274 W HN 0.114 nan 8.180 nan 0.000 0.542 275 R N 0.995 121.591 120.500 0.160 0.000 2.075 275 R HA -0.119 4.220 4.340 -0.002 0.000 0.232 275 R C 2.264 178.668 176.300 0.174 0.000 1.126 275 R CA 1.606 57.741 56.100 0.058 0.000 0.963 275 R CB -0.519 29.625 30.300 -0.259 0.000 0.858 275 R HN 0.114 nan 8.270 nan 0.000 0.435 276 A N 1.186 124.082 122.820 0.128 0.000 1.902 276 A HA -0.170 4.149 4.320 -0.002 0.000 0.217 276 A C 2.024 179.741 177.584 0.222 0.000 1.181 276 A CA 1.230 53.375 52.037 0.180 0.000 0.623 276 A CB -0.584 18.477 19.000 0.101 0.000 0.818 276 A HN 0.390 nan 8.150 nan 0.000 0.443 277 L N 0.199 121.545 121.223 0.206 0.000 2.046 277 L HA -0.035 4.304 4.340 -0.002 0.000 0.208 277 L C 2.394 179.379 176.870 0.191 0.000 1.077 277 L CA 2.333 57.310 54.840 0.229 0.000 0.747 277 L CB -1.131 41.118 42.059 0.317 0.000 0.896 277 L HN 0.305 nan 8.230 nan 0.000 0.432 278 G N -1.472 107.439 108.800 0.186 0.000 2.491 278 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.218 278 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.218 278 G C 1.420 176.343 174.900 0.038 0.000 1.180 278 G CA 1.263 46.410 45.100 0.079 0.000 0.774 278 G HN 0.480 nan 8.290 nan 0.000 0.562 279 Y N 1.233 121.558 120.300 0.042 0.000 2.181 279 Y HA 0.038 4.588 4.550 -0.001 0.000 0.288 279 Y C 3.188 179.100 175.900 0.020 0.000 1.146 279 Y CA 0.982 59.109 58.100 0.044 0.000 1.164 279 Y CB -0.493 38.026 38.460 0.098 0.000 0.982 279 Y HN 0.268 nan 8.280 nan 0.000 0.515 280 A N 0.180 123.116 122.820 0.193 0.000 1.902 280 A HA -0.223 4.095 4.320 -0.002 0.000 0.217 280 A C 2.112 179.661 177.584 -0.057 0.000 1.181 280 A CA 1.950 54.034 52.037 0.079 0.000 0.623 280 A CB -0.502 18.570 19.000 0.119 0.000 0.818 280 A HN 0.438 nan 8.150 nan 0.000 0.443 281 K N -0.455 119.913 120.400 -0.054 0.000 2.228 281 K HA 0.126 4.445 4.320 -0.002 0.000 0.202 281 K C 2.162 178.691 176.600 -0.118 0.000 1.051 281 K CA 0.779 56.996 56.287 -0.116 0.000 0.960 281 K CB -0.185 32.282 32.500 -0.055 0.000 0.743 281 K HN 0.433 nan 8.250 nan 0.000 0.458 282 A N 1.356 124.121 122.820 -0.091 0.000 1.929 282 A HA -0.066 4.253 4.320 -0.002 0.000 0.216 282 A C 2.055 179.583 177.584 -0.092 0.000 1.176 282 A CA 0.976 52.944 52.037 -0.116 0.000 0.628 282 A CB -0.387 18.527 19.000 -0.143 0.000 0.816 282 A HN 0.120 nan 8.150 nan 0.000 0.444 283 I N 0.015 120.556 120.570 -0.049 0.000 2.202 283 I HA -0.224 3.944 4.170 -0.002 0.000 0.242 283 I C 1.927 178.004 176.117 -0.067 0.000 1.091 283 I CA 1.089 62.373 61.300 -0.026 0.000 1.368 283 I CB -0.492 37.520 38.000 0.019 0.000 1.058 283 I HN 0.258 nan 8.210 nan 0.000 0.410 284 N N 1.223 119.855 118.700 -0.114 0.000 2.272 284 N HA -0.154 4.585 4.740 -0.002 0.000 0.185 284 N C 1.756 177.150 175.510 -0.194 0.000 1.014 284 N CA 1.562 54.517 53.050 -0.159 0.000 0.870 284 N CB -0.301 38.047 38.487 -0.233 0.000 0.975 284 N HN 0.393 nan 8.380 nan 0.000 0.433 285 A N 0.593 123.301 122.820 -0.186 0.000 1.898 285 A HA 0.063 4.381 4.320 -0.002 0.000 0.214 285 A C 2.351 179.846 177.584 -0.149 0.000 1.183 285 A CA 0.550 52.462 52.037 -0.209 0.000 0.622 285 A CB -0.528 18.336 19.000 -0.226 0.000 0.824 285 A HN 0.171 nan 8.150 nan 0.000 0.444 286 L N -0.318 120.849 121.223 -0.094 0.000 2.017 286 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 286 L C 3.141 180.047 176.870 0.061 0.000 1.073 286 L CA 1.744 56.585 54.840 0.002 0.000 0.745 286 L CB -0.510 41.556 42.059 0.011 0.000 0.894 286 L HN 0.471 nan 8.230 nan 0.000 0.432 287 K N -0.901 119.498 120.400 -0.001 0.000 2.362 287 K HA -0.090 4.228 4.320 -0.002 0.000 0.200 287 K C 2.059 178.643 176.600 -0.028 0.000 1.046 287 K CA 1.552 57.829 56.287 -0.017 0.000 0.952 287 K CB -0.622 31.860 32.500 -0.031 0.000 0.753 287 K HN 0.275 nan 8.250 nan 0.000 0.466 288 S N -1.154 114.527 115.700 -0.031 0.000 2.535 288 S HA 0.293 4.761 4.470 -0.002 0.000 0.214 288 S C 0.189 174.843 174.600 0.092 0.000 0.980 288 S CA -0.782 57.392 58.200 -0.042 0.000 0.907 288 S CB -0.525 62.568 63.200 -0.179 0.000 0.790 288 S HN 0.529 nan 8.310 nan 0.000 0.510 289 F N 1.650 121.571 119.950 -0.048 0.000 2.563 289 F HA 0.235 4.761 4.527 -0.002 0.000 0.363 289 F C 1.993 177.842 175.800 0.081 0.000 1.123 289 F CA 0.328 58.327 58.000 -0.002 0.000 1.307 289 F CB 0.593 39.596 39.000 0.005 0.000 1.115 289 F HN 0.419 nan 8.300 nan 0.000 0.592 290 H N 4.803 123.983 119.070 0.182 0.000 2.556 290 H HA 0.188 4.743 4.556 -0.002 0.000 0.268 290 H C -0.033 175.150 175.328 -0.242 0.000 0.996 290 H CA 0.872 56.919 56.048 -0.002 0.000 1.157 290 H CB -0.406 29.352 29.762 -0.007 0.000 1.355 290 H HN 0.564 nan 8.280 nan 0.000 0.597 291 K N -2.148 117.909 120.400 -0.571 0.000 2.642 291 K HA 0.443 4.762 4.320 -0.002 0.000 0.290 291 K C -3.682 172.601 176.600 -0.528 0.000 1.006 291 K CA -2.108 53.814 56.287 -0.608 0.000 0.869 291 K CB 1.526 33.672 32.500 -0.590 0.000 1.499 291 K HN -0.042 nan 8.250 nan 0.000 0.403 292 P HA 0.064 nan 4.420 nan 0.000 0.271 292 P C -0.552 176.720 177.300 -0.048 0.000 1.216 292 P CA -0.484 62.576 63.100 -0.067 0.000 0.776 292 P CB 0.676 32.352 31.700 -0.039 0.000 0.881 293 V N 2.614 122.591 119.914 0.105 0.000 2.834 293 V HA 0.238 4.357 4.120 -0.002 0.000 0.301 293 V C 1.387 177.530 176.094 0.082 0.000 1.066 293 V CA 0.892 63.291 62.300 0.163 0.000 1.052 293 V CB 0.921 32.864 31.823 0.199 0.000 1.021 293 V HN 0.853 nan 8.190 nan 0.000 0.480 294 T N -2.116 112.484 114.554 0.077 0.000 3.236 294 T HA 0.159 4.507 4.350 -0.002 0.000 0.265 294 T C 0.524 175.263 174.700 0.066 0.000 0.912 294 T CA 0.498 62.631 62.100 0.055 0.000 0.946 294 T CB 0.261 69.148 68.868 0.031 0.000 1.241 294 T HN 0.775 nan 8.240 nan 0.000 0.513 295 S N 0.142 115.887 115.700 0.075 0.000 2.568 295 S HA 0.579 5.048 4.470 -0.002 0.000 0.302 295 S C 0.530 175.197 174.600 0.112 0.000 1.082 295 S CA -0.763 57.493 58.200 0.094 0.000 1.009 295 S CB 1.692 64.941 63.200 0.082 0.000 1.069 295 S HN 0.224 nan 8.310 nan 0.000 0.500 296 Y N 2.033 122.342 120.300 0.015 0.000 2.114 296 Y HA -0.177 4.371 4.550 -0.003 0.000 0.282 296 Y C 3.042 178.943 175.900 0.001 0.000 1.165 296 Y CA 3.157 61.261 58.100 0.006 0.000 1.148 296 Y CB -1.087 37.375 38.460 0.002 0.000 0.972 296 Y HN 0.870 nan 8.280 nan 0.000 0.504 297 Q N 0.740 120.585 119.800 0.075 0.000 2.084 297 Q HA -0.229 4.110 4.340 -0.002 0.000 0.202 297 Q C 2.210 178.169 176.000 -0.067 0.000 0.978 297 Q CA 1.809 57.599 55.803 -0.021 0.000 0.844 297 Q CB -1.092 27.686 28.738 0.066 0.000 0.898 297 Q HN 0.783 nan 8.270 nan 0.000 0.426 298 E N -0.500 119.695 120.200 -0.008 0.000 2.209 298 E HA -0.076 4.273 4.350 -0.002 0.000 0.196 298 E C 2.093 178.671 176.600 -0.036 0.000 0.993 298 E CA 0.953 57.364 56.400 0.019 0.000 0.819 298 E CB -0.207 29.544 29.700 0.086 0.000 0.745 298 E HN 0.660 nan 8.360 nan 0.000 0.477 299 A N 0.152 122.911 122.820 -0.100 0.000 1.898 299 A HA -0.118 4.200 4.320 -0.002 0.000 0.214 299 A C 2.362 179.804 177.584 -0.237 0.000 1.183 299 A CA 1.007 52.946 52.037 -0.164 0.000 0.622 299 A CB -0.638 18.261 19.000 -0.169 0.000 0.824 299 A HN 0.500 nan 8.150 nan 0.000 0.444 300 C N 0.650 119.774 119.300 -0.294 0.000 2.419 300 C HA -0.038 4.421 4.460 -0.002 0.000 0.283 300 C C 3.080 177.959 174.990 -0.186 0.000 1.373 300 C CA 1.222 60.078 59.018 -0.271 0.000 1.781 300 C CB -1.348 26.202 27.740 -0.317 0.000 1.886 300 C HN 0.761 nan 8.230 nan 0.000 0.520 301 S N 0.099 115.704 115.700 -0.158 0.000 2.562 301 S HA 0.170 4.639 4.470 -0.002 0.000 0.221 301 S C 0.357 174.857 174.600 -0.167 0.000 0.975 301 S CA 0.335 58.461 58.200 -0.124 0.000 0.918 301 S CB -0.564 62.592 63.200 -0.074 0.000 0.772 301 S HN 0.621 nan 8.310 nan 0.000 0.531 302 I N 2.900 123.327 120.570 -0.238 0.000 2.325 302 I HA 0.326 4.495 4.170 -0.002 0.000 0.291 302 I C -2.636 173.336 176.117 -0.241 0.000 1.019 302 I CA -2.634 58.474 61.300 -0.320 0.000 1.302 302 I CB 0.899 38.610 38.000 -0.481 0.000 1.401 302 I HN -0.105 nan 8.210 nan 0.000 0.485 303 P HA 0.084 nan 4.420 nan 0.000 0.261 303 P C 0.792 177.991 177.300 -0.167 0.000 1.203 303 P CA 0.631 63.636 63.100 -0.157 0.000 0.767 303 P CB 0.562 32.184 31.700 -0.130 0.000 0.785 304 G N 2.965 111.677 108.800 -0.146 0.000 2.229 304 G HA2 -0.153 3.806 3.960 -0.002 0.000 0.189 304 G HA3 -0.153 3.806 3.960 -0.002 0.000 0.189 304 G C -0.058 174.748 174.900 -0.156 0.000 1.000 304 G CA -0.532 44.484 45.100 -0.140 0.000 0.663 304 G HN 0.466 nan 8.290 nan 0.000 0.493 305 I N 1.659 122.125 120.570 -0.173 0.000 2.418 305 I HA 0.615 4.784 4.170 -0.002 0.000 0.287 305 I C 0.888 176.899 176.117 -0.175 0.000 1.008 305 I CA -0.456 60.734 61.300 -0.182 0.000 1.104 305 I CB 1.750 39.631 38.000 -0.200 0.000 1.264 305 I HN 0.159 nan 8.210 nan 0.000 0.438 306 G N 4.307 113.009 108.800 -0.163 0.000 2.795 306 G HA2 0.364 4.322 3.960 -0.002 0.000 0.267 306 G HA3 0.364 4.322 3.960 -0.002 0.000 0.267 306 G C 0.466 175.280 174.900 -0.144 0.000 1.362 306 G CA -0.432 44.584 45.100 -0.140 0.000 1.048 306 G HN 0.568 nan 8.290 nan 0.000 0.547 307 K N -0.471 119.875 120.400 -0.091 0.000 1.991 307 K HA -0.119 4.199 4.320 -0.002 0.000 0.212 307 K C 2.689 179.310 176.600 0.035 0.000 1.049 307 K CA 1.369 57.645 56.287 -0.018 0.000 0.932 307 K CB -0.141 32.394 32.500 0.059 0.000 0.717 307 K HN 0.288 nan 8.250 nan 0.000 0.441 308 R N 0.242 120.746 120.500 0.006 0.000 2.083 308 R HA -0.130 4.208 4.340 -0.002 0.000 0.237 308 R C 2.374 178.665 176.300 -0.015 0.000 1.137 308 R CA 1.670 57.779 56.100 0.013 0.000 0.951 308 R CB -0.335 29.959 30.300 -0.009 0.000 0.851 308 R HN 0.154 nan 8.270 nan 0.000 0.434 309 M N 0.656 120.200 119.600 -0.094 0.000 2.175 309 M HA -0.041 4.438 4.480 -0.002 0.000 0.264 309 M C 2.109 178.363 176.300 -0.076 0.000 1.063 309 M CA 1.666 56.883 55.300 -0.138 0.000 1.119 309 M CB -0.230 32.237 32.600 -0.221 0.000 1.377 309 M HN 0.162 nan 8.290 nan 0.000 0.415 310 A N -0.577 122.186 122.820 -0.096 0.000 1.972 310 A HA -0.170 4.149 4.320 -0.002 0.000 0.219 310 A C 2.022 179.664 177.584 0.097 0.000 1.169 310 A CA 1.802 53.768 52.037 -0.119 0.000 0.635 310 A CB -0.774 17.953 19.000 -0.456 0.000 0.810 310 A HN 0.653 nan 8.150 nan 0.000 0.446 311 E N 0.006 120.323 120.200 0.195 0.000 2.017 311 E HA -0.190 4.159 4.350 -0.002 0.000 0.193 311 E C 2.002 178.676 176.600 0.124 0.000 0.997 311 E CA 1.379 57.917 56.400 0.231 0.000 0.804 311 E CB -0.202 29.591 29.700 0.155 0.000 0.757 311 E HN 0.582 nan 8.360 nan 0.000 0.448 312 K N 0.544 120.991 120.400 0.080 0.000 2.152 312 K HA -0.135 4.184 4.320 -0.002 0.000 0.206 312 K C 2.163 178.796 176.600 0.056 0.000 1.048 312 K CA 1.003 57.328 56.287 0.062 0.000 0.933 312 K CB -0.152 32.390 32.500 0.070 0.000 0.721 312 K HN 0.179 nan 8.250 nan 0.000 0.447 313 I N 1.148 121.748 120.570 0.051 0.000 2.315 313 I HA -0.246 3.922 4.170 -0.002 0.000 0.248 313 I C 2.274 178.432 176.117 0.068 0.000 1.117 313 I CA 0.925 62.254 61.300 0.047 0.000 1.404 313 I CB -0.429 37.584 38.000 0.021 0.000 1.071 313 I HN 0.176 nan 8.210 nan 0.000 0.419 314 I N -0.593 120.037 120.570 0.100 0.000 2.353 314 I HA -0.194 3.974 4.170 -0.002 0.000 0.248 314 I C 2.358 178.516 176.117 0.068 0.000 1.119 314 I CA 1.459 62.819 61.300 0.101 0.000 1.417 314 I CB -0.966 37.121 38.000 0.144 0.000 1.078 314 I HN 0.182 nan 8.210 nan 0.000 0.421 315 E N 1.425 121.660 120.200 0.058 0.000 2.118 315 E HA -0.213 4.135 4.350 -0.002 0.000 0.195 315 E C 2.186 178.809 176.600 0.038 0.000 0.992 315 E CA 1.703 58.126 56.400 0.039 0.000 0.804 315 E CB -0.177 29.539 29.700 0.025 0.000 0.741 315 E HN 0.680 nan 8.360 nan 0.000 0.458 316 I N 0.263 120.858 120.570 0.041 0.000 2.133 316 I HA -0.256 3.912 4.170 -0.002 0.000 0.238 316 I C 2.177 178.327 176.117 0.055 0.000 1.074 316 I CA 0.623 61.951 61.300 0.048 0.000 1.342 316 I CB -0.161 37.869 38.000 0.049 0.000 1.053 316 I HN 0.201 nan 8.210 nan 0.000 0.404 317 L N 0.270 121.526 121.223 0.055 0.000 2.353 317 L HA -0.152 4.187 4.340 -0.002 0.000 0.220 317 L C 2.071 178.969 176.870 0.047 0.000 1.133 317 L CA 1.631 56.502 54.840 0.052 0.000 0.798 317 L CB -0.625 41.467 42.059 0.055 0.000 0.922 317 L HN 0.269 nan 8.230 nan 0.000 0.445 318 E N -2.589 117.639 120.200 0.047 0.000 2.538 318 E HA 0.075 4.423 4.350 -0.002 0.000 0.207 318 E C 1.164 177.788 176.600 0.041 0.000 1.002 318 E CA 0.236 56.660 56.400 0.040 0.000 0.952 318 E CB 0.449 30.171 29.700 0.037 0.000 1.031 318 E HN 0.191 nan 8.360 nan 0.000 0.476 319 S N -1.887 113.843 115.700 0.051 0.000 2.760 319 S HA 0.210 4.679 4.470 -0.002 0.000 0.263 319 S C 1.117 175.768 174.600 0.086 0.000 1.007 319 S CA 0.684 58.920 58.200 0.062 0.000 1.358 319 S CB 0.554 63.791 63.200 0.062 0.000 1.228 319 S HN 0.416 nan 8.310 nan 0.000 0.684 320 G N 1.184 110.031 108.800 0.078 0.000 2.284 320 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.268 320 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.268 320 G C 0.062 175.056 174.900 0.156 0.000 0.980 320 G CA 1.379 46.532 45.100 0.088 0.000 0.631 320 G HN 0.864 nan 8.290 nan 0.000 0.548 321 H N -1.806 117.276 119.070 0.019 0.000 2.943 321 H HA 0.838 5.392 4.556 -0.002 0.000 0.323 321 H C -0.350 174.993 175.328 0.025 0.000 1.296 321 H CA 0.416 56.474 56.048 0.016 0.000 1.155 321 H CB 1.142 30.907 29.762 0.006 0.000 1.882 321 H HN 1.001 nan 8.280 nan 0.000 0.553 322 L N 0.764 121.467 121.223 -0.866 0.000 2.446 322 L HA 0.747 5.086 4.340 -0.002 0.000 0.268 322 L C 1.214 177.728 176.870 -0.592 0.000 0.975 322 L CA -0.069 54.464 54.840 -0.512 0.000 0.848 322 L CB -0.329 41.568 42.059 -0.270 0.000 1.225 322 L HN 1.001 nan 8.230 nan 0.000 0.410 323 R N 1.887 122.238 120.500 -0.248 0.000 2.139 323 R HA -0.194 4.145 4.340 -0.002 0.000 0.243 323 R C 2.140 178.403 176.300 -0.061 0.000 1.145 323 R CA 2.287 58.326 56.100 -0.101 0.000 0.976 323 R CB -0.902 29.418 30.300 0.034 0.000 0.866 323 R HN 0.932 nan 8.270 nan 0.000 0.449 324 K N 0.220 120.611 120.400 -0.015 0.000 2.147 324 K HA 0.075 4.394 4.320 -0.002 0.000 0.205 324 K C 1.995 178.576 176.600 -0.033 0.000 1.049 324 K CA 1.154 57.481 56.287 0.066 0.000 0.936 324 K CB -0.220 32.328 32.500 0.080 0.000 0.722 324 K HN 0.447 nan 8.250 nan 0.000 0.446 325 L N 0.910 122.069 121.223 -0.106 0.000 2.549 325 L HA -0.146 4.192 4.340 -0.002 0.000 0.230 325 L C 0.772 177.590 176.870 -0.088 0.000 1.162 325 L CA 0.764 55.554 54.840 -0.083 0.000 0.834 325 L CB -0.230 41.809 42.059 -0.034 0.000 0.947 325 L HN 0.237 nan 8.230 nan 0.000 0.452 326 D N -1.667 118.614 120.400 -0.200 0.000 2.349 326 D HA 0.023 4.661 4.640 -0.002 0.000 0.214 326 D C 1.003 177.022 176.300 -0.468 0.000 1.063 326 D CA 0.430 54.243 54.000 -0.311 0.000 0.847 326 D CB 0.361 40.941 40.800 -0.366 0.000 0.933 326 D HN 0.423 nan 8.370 nan 0.000 0.513 327 H N -0.157 118.907 119.070 -0.010 0.000 2.916 327 H HA 0.274 4.828 4.556 -0.003 0.000 0.262 327 H C 0.665 175.969 175.328 -0.041 0.000 1.178 327 H CA -0.258 55.780 56.048 -0.016 0.000 1.090 327 H CB 1.284 31.042 29.762 -0.006 0.000 1.657 327 H HN 0.079 nan 8.280 nan 0.000 0.601 328 I N 1.730 122.299 120.570 -0.002 0.000 2.556 328 I HA -0.052 4.117 4.170 -0.002 0.000 0.284 328 I C 1.171 177.259 176.117 -0.049 0.000 1.114 328 I CA 0.039 61.301 61.300 -0.063 0.000 1.418 328 I CB 0.737 38.666 38.000 -0.119 0.000 1.394 328 I HN 0.043 nan 8.210 nan 0.000 0.552 329 S N 4.481 120.143 115.700 -0.063 0.000 2.554 329 S HA -0.037 4.432 4.470 -0.002 0.000 0.290 329 S C 1.360 175.918 174.600 -0.070 0.000 1.309 329 S CA 0.489 58.653 58.200 -0.060 0.000 1.047 329 S CB 0.852 63.998 63.200 -0.090 0.000 0.828 329 S HN 0.745 nan 8.310 nan 0.000 0.509 330 E N 2.192 122.369 120.200 -0.038 0.000 2.478 330 E HA -0.034 4.315 4.350 -0.002 0.000 0.198 330 E C 2.054 178.629 176.600 -0.042 0.000 1.046 330 E CA 1.202 57.590 56.400 -0.020 0.000 0.870 330 E CB -0.824 28.891 29.700 0.025 0.000 0.818 330 E HN 0.888 nan 8.360 nan 0.000 0.527 331 S N -0.463 115.148 115.700 -0.148 0.000 2.470 331 S HA -0.038 4.430 4.470 -0.002 0.000 0.225 331 S C 2.165 176.562 174.600 -0.339 0.000 1.006 331 S CA 0.851 58.809 58.200 -0.403 0.000 0.934 331 S CB -0.019 62.628 63.200 -0.921 0.000 0.778 331 S HN 0.333 nan 8.310 nan 0.000 0.517 332 V N 3.463 123.243 119.914 -0.223 0.000 2.252 332 V HA -0.125 3.994 4.120 -0.002 0.000 0.249 332 V C -0.259 175.752 176.094 -0.139 0.000 1.056 332 V CA 2.270 64.464 62.300 -0.177 0.000 1.022 332 V CB -1.831 29.901 31.823 -0.152 0.000 0.641 332 V HN 0.378 nan 8.190 nan 0.000 0.445 333 P HA -0.127 nan 4.420 nan 0.000 0.216 333 P C 1.869 179.102 177.300 -0.112 0.000 1.153 333 P CA 1.426 64.479 63.100 -0.078 0.000 0.858 333 P CB -0.086 31.583 31.700 -0.051 0.000 0.789 334 V N -0.848 118.971 119.914 -0.158 0.000 2.453 334 V HA -0.190 3.928 4.120 -0.002 0.000 0.247 334 V C 2.405 178.220 176.094 -0.465 0.000 1.048 334 V CA 1.474 63.575 62.300 -0.330 0.000 1.049 334 V CB -1.203 30.511 31.823 -0.182 0.000 0.672 334 V HN 0.077 nan 8.190 nan 0.000 0.457 335 L N -0.196 120.873 121.223 -0.257 0.000 2.083 335 L HA -0.192 4.147 4.340 -0.002 0.000 0.209 335 L C 2.602 179.469 176.870 -0.005 0.000 1.083 335 L CA 1.689 56.465 54.840 -0.107 0.000 0.752 335 L CB -0.618 41.371 42.059 -0.117 0.000 0.899 335 L HN 0.418 nan 8.230 nan 0.000 0.433 336 E N -0.033 120.147 120.200 -0.033 0.000 2.106 336 E HA -0.238 4.111 4.350 -0.002 0.000 0.192 336 E C 2.133 178.804 176.600 0.119 0.000 0.984 336 E CA 0.895 57.316 56.400 0.035 0.000 0.806 336 E CB -0.156 29.548 29.700 0.007 0.000 0.750 336 E HN 0.273 nan 8.360 nan 0.000 0.458 337 L N 0.611 121.876 121.223 0.071 0.000 2.012 337 L HA -0.174 4.165 4.340 -0.002 0.000 0.210 337 L C 2.042 179.176 176.870 0.440 0.000 1.073 337 L CA 1.725 56.682 54.840 0.196 0.000 0.748 337 L CB -0.411 41.658 42.059 0.017 0.000 0.891 337 L HN 0.096 nan 8.230 nan 0.000 0.431 338 F N -0.647 119.462 119.950 0.265 0.000 2.146 338 F HA -0.198 4.323 4.527 -0.009 0.000 0.298 338 F C 2.701 178.714 175.800 0.354 0.000 1.096 338 F CA 0.636 58.859 58.000 0.373 0.000 1.275 338 F CB -0.606 38.690 39.000 0.494 0.000 1.008 338 F HN 0.311 nan 8.300 nan 0.000 0.480 339 S N -0.042 115.907 115.700 0.416 0.000 2.442 339 S HA -0.171 4.297 4.470 -0.002 0.000 0.236 339 S C 1.313 176.038 174.600 0.209 0.000 1.007 339 S CA 1.071 59.410 58.200 0.232 0.000 0.965 339 S CB -0.556 62.716 63.200 0.120 0.000 0.773 339 S HN 0.298 nan 8.310 nan 0.000 0.504 340 N N 1.164 120.031 118.700 0.279 0.000 2.521 340 N HA 0.270 5.009 4.740 -0.002 0.000 0.188 340 N C -0.113 175.544 175.510 0.245 0.000 1.146 340 N CA 0.187 53.353 53.050 0.193 0.000 0.893 340 N CB -0.223 38.335 38.487 0.117 0.000 0.975 340 N HN 0.547 nan 8.380 nan 0.000 0.451 341 I N 0.522 121.351 120.570 0.431 0.000 2.416 341 I HA 0.033 4.202 4.170 -0.002 0.000 0.288 341 I C 0.304 176.651 176.117 0.385 0.000 1.051 341 I CA -0.718 60.867 61.300 0.475 0.000 1.375 341 I CB 0.600 38.902 38.000 0.503 0.000 1.407 341 I HN 0.068 nan 8.210 nan 0.000 0.516 342 W N 6.905 128.369 121.300 0.274 0.000 2.322 342 W HA 0.313 4.973 4.660 0.000 0.000 0.328 342 W C 1.243 177.873 176.519 0.186 0.000 1.395 342 W CA 1.490 58.978 57.345 0.238 0.000 1.267 342 W CB 0.563 30.245 29.460 0.370 0.000 1.259 342 W HN 0.784 nan 8.180 nan 0.000 0.560 343 G N 2.884 111.628 108.800 -0.094 0.000 2.213 343 G HA2 -0.097 3.862 3.960 -0.002 0.000 0.226 343 G HA3 -0.097 3.862 3.960 -0.002 0.000 0.226 343 G C -0.231 174.650 174.900 -0.032 0.000 0.992 343 G CA -0.200 44.900 45.100 0.000 0.000 0.632 343 G HN 1.239 nan 8.290 nan 0.000 0.511 344 A N 0.179 122.998 122.820 -0.002 0.000 2.318 344 A HA 0.923 5.242 4.320 -0.002 0.000 0.324 344 A C 0.610 178.143 177.584 -0.085 0.000 1.170 344 A CA 0.805 52.807 52.037 -0.058 0.000 0.810 344 A CB 1.394 20.437 19.000 0.071 0.000 1.198 344 A HN 1.674 nan 8.150 nan 0.000 0.484 345 G N -0.227 108.490 108.800 -0.140 0.000 3.209 345 G HA2 0.472 4.431 3.960 -0.002 0.000 0.236 345 G HA3 0.472 4.431 3.960 -0.002 0.000 0.236 345 G C 1.052 175.895 174.900 -0.094 0.000 1.329 345 G CA 0.501 45.532 45.100 -0.113 0.000 1.015 345 G HN 1.089 nan 8.290 nan 0.000 0.571 346 T N -0.883 113.621 114.554 -0.084 0.000 2.720 346 T HA -0.123 4.226 4.350 -0.002 0.000 0.268 346 T C 2.007 176.658 174.700 -0.082 0.000 1.037 346 T CA 1.566 63.626 62.100 -0.066 0.000 1.144 346 T CB -0.196 68.629 68.868 -0.072 0.000 0.864 346 T HN 0.257 nan 8.240 nan 0.000 0.444 347 K N 1.064 121.396 120.400 -0.112 0.000 2.026 347 K HA -0.024 4.294 4.320 -0.002 0.000 0.208 347 K C 2.621 179.109 176.600 -0.187 0.000 1.048 347 K CA 1.735 57.949 56.287 -0.122 0.000 0.929 347 K CB -1.283 31.146 32.500 -0.119 0.000 0.713 347 K HN 0.486 nan 8.250 nan 0.000 0.439 348 T N 1.423 115.800 114.554 -0.295 0.000 2.777 348 T HA -0.060 4.289 4.350 -0.002 0.000 0.266 348 T C 1.993 176.328 174.700 -0.607 0.000 1.040 348 T CA 1.332 63.073 62.100 -0.599 0.000 1.141 348 T CB -0.198 68.200 68.868 -0.784 0.000 0.868 348 T HN 0.318 nan 8.240 nan 0.000 0.444 349 A N 1.631 124.320 122.820 -0.217 0.000 1.902 349 A HA -0.168 4.151 4.320 -0.002 0.000 0.217 349 A C 2.297 180.055 177.584 0.290 0.000 1.181 349 A CA 1.440 53.606 52.037 0.215 0.000 0.623 349 A CB -0.623 18.532 19.000 0.259 0.000 0.818 349 A HN 0.541 nan 8.150 nan 0.000 0.443 350 Q N -1.300 118.560 119.800 0.102 0.000 2.119 350 Q HA -0.144 4.195 4.340 -0.002 0.000 0.201 350 Q C 2.190 178.277 176.000 0.145 0.000 0.972 350 Q CA 1.496 57.368 55.803 0.115 0.000 0.847 350 Q CB -0.284 28.467 28.738 0.022 0.000 0.903 350 Q HN 0.811 nan 8.270 nan 0.000 0.433 351 M N -0.222 119.396 119.600 0.030 0.000 2.086 351 M HA -0.175 4.303 4.480 -0.002 0.000 0.261 351 M C 1.365 177.748 176.300 0.139 0.000 1.067 351 M CA 1.532 56.840 55.300 0.015 0.000 1.116 351 M CB -0.060 32.474 32.600 -0.110 0.000 1.348 351 M HN 0.269 nan 8.290 nan 0.000 0.407 352 W N -0.152 121.214 121.300 0.110 0.000 2.342 352 W HA -0.227 4.431 4.660 -0.003 0.000 0.297 352 W C 2.315 178.908 176.519 0.122 0.000 1.213 352 W CA 1.140 58.544 57.345 0.099 0.000 1.251 352 W CB -1.579 27.953 29.460 0.121 0.000 1.136 352 W HN 0.399 nan 8.180 nan 0.000 0.526 353 Y N 1.284 121.852 120.300 0.447 0.000 2.200 353 Y HA -0.259 4.282 4.550 -0.016 0.000 0.290 353 Y C 2.802 178.761 175.900 0.099 0.000 1.137 353 Y CA 2.422 60.709 58.100 0.311 0.000 1.163 353 Y CB -0.613 37.985 38.460 0.229 0.000 0.988 353 Y HN -0.153 nan 8.280 nan 0.000 0.518 354 Q N 0.665 120.590 119.800 0.209 0.000 2.170 354 Q HA -0.214 4.125 4.340 -0.002 0.000 0.203 354 Q C 1.523 177.467 176.000 -0.092 0.000 0.976 354 Q CA 1.741 57.587 55.803 0.072 0.000 0.858 354 Q CB -0.174 28.608 28.738 0.074 0.000 0.907 354 Q HN 0.667 nan 8.270 nan 0.000 0.433 355 Q N -1.321 118.356 119.800 -0.205 0.000 2.482 355 Q HA 0.080 4.419 4.340 -0.002 0.000 0.209 355 Q C 0.751 176.412 176.000 -0.565 0.000 0.961 355 Q CA 0.514 56.058 55.803 -0.431 0.000 0.945 355 Q CB 0.309 28.650 28.738 -0.662 0.000 1.012 355 Q HN 0.589 nan 8.270 nan 0.000 0.515 356 G N 0.519 109.079 108.800 -0.399 0.000 2.176 356 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.232 356 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.232 356 G C -0.016 174.834 174.900 -0.083 0.000 0.986 356 G CA -0.521 44.418 45.100 -0.268 0.000 0.643 356 G HN 0.356 nan 8.290 nan 0.000 0.522 357 F N 0.389 120.335 119.950 -0.008 0.000 2.471 357 F HA 0.550 5.089 4.527 0.020 0.000 0.353 357 F C 1.705 177.641 175.800 0.227 0.000 1.113 357 F CA -0.756 57.283 58.000 0.065 0.000 1.262 357 F CB 0.734 39.711 39.000 -0.039 0.000 1.146 357 F HN -0.125 nan 8.300 nan 0.000 0.578 358 R N 0.565 121.314 120.500 0.416 0.000 2.544 358 R HA 0.132 4.471 4.340 -0.002 0.000 0.303 358 R C -0.410 176.022 176.300 0.220 0.000 0.939 358 R CA 0.198 56.445 56.100 0.244 0.000 1.102 358 R CB 0.695 31.036 30.300 0.069 0.000 1.440 358 R HN 0.678 nan 8.270 nan 0.000 0.532 359 S N -1.393 114.485 115.700 0.296 0.000 2.638 359 S HA 0.413 4.882 4.470 -0.002 0.000 0.274 359 S C 0.833 175.512 174.600 0.132 0.000 1.157 359 S CA -0.824 57.482 58.200 0.176 0.000 0.826 359 S CB 1.258 64.480 63.200 0.036 0.000 1.139 359 S HN -0.036 nan 8.310 nan 0.000 0.474 360 L N 0.442 121.664 121.223 -0.002 0.000 2.201 360 L HA 0.005 4.344 4.340 -0.002 0.000 0.212 360 L C 2.709 179.437 176.870 -0.237 0.000 1.105 360 L CA 1.586 56.321 54.840 -0.174 0.000 0.775 360 L CB -0.546 41.340 42.059 -0.288 0.000 0.913 360 L HN 0.863 nan 8.230 nan 0.000 0.440 361 E N 0.847 120.943 120.200 -0.173 0.000 2.077 361 E HA -0.225 4.124 4.350 -0.002 0.000 0.193 361 E C 1.636 178.082 176.600 -0.257 0.000 0.989 361 E CA 1.559 57.849 56.400 -0.183 0.000 0.800 361 E CB -0.049 29.578 29.700 -0.122 0.000 0.746 361 E HN 0.326 nan 8.360 nan 0.000 0.452 362 D N 0.059 120.301 120.400 -0.264 0.000 2.104 362 D HA -0.151 4.487 4.640 -0.002 0.000 0.194 362 D C 1.887 177.705 176.300 -0.803 0.000 0.994 362 D CA 1.037 54.784 54.000 -0.422 0.000 0.830 362 D CB -0.166 40.481 40.800 -0.254 0.000 0.959 362 D HN 0.242 nan 8.370 nan 0.000 0.452 363 I N 0.743 120.833 120.570 -0.800 0.000 2.179 363 I HA -0.189 3.980 4.170 -0.002 0.000 0.242 363 I C 2.470 178.167 176.117 -0.700 0.000 1.088 363 I CA 0.900 61.585 61.300 -1.025 0.000 1.357 363 I CB -0.989 36.399 38.000 -1.020 0.000 1.051 363 I HN 0.056 nan 8.210 nan 0.000 0.409 364 R N 1.143 121.355 120.500 -0.480 0.000 2.083 364 R HA -0.184 4.155 4.340 -0.002 0.000 0.237 364 R C 2.433 178.553 176.300 -0.301 0.000 1.137 364 R CA 2.395 58.295 56.100 -0.334 0.000 0.951 364 R CB -0.010 30.138 30.300 -0.252 0.000 0.851 364 R HN 0.516 nan 8.270 nan 0.000 0.434 365 S N -1.241 114.268 115.700 -0.319 0.000 2.470 365 S HA 0.013 4.481 4.470 -0.002 0.000 0.222 365 S C 1.515 175.953 174.600 -0.270 0.000 1.024 365 S CA 0.152 58.202 58.200 -0.250 0.000 0.931 365 S CB 0.397 63.478 63.200 -0.199 0.000 0.791 365 S HN 0.452 nan 8.310 nan 0.000 0.513 366 Q N 0.278 119.817 119.800 -0.435 0.000 2.245 366 Q HA 0.502 4.841 4.340 -0.002 0.000 0.250 366 Q C 0.450 176.217 176.000 -0.389 0.000 0.830 366 Q CA 0.193 55.766 55.803 -0.383 0.000 0.950 366 Q CB 0.789 29.303 28.738 -0.375 0.000 1.124 366 Q HN 0.578 nan 8.270 nan 0.000 0.502 367 A N 1.706 124.125 122.820 -0.669 0.000 2.340 367 A HA 0.411 4.730 4.320 -0.002 0.000 0.268 367 A C 0.217 177.731 177.584 -0.118 0.000 1.100 367 A CA -0.405 51.383 52.037 -0.414 0.000 0.803 367 A CB 0.481 18.895 19.000 -0.976 0.000 1.043 367 A HN 0.210 nan 8.150 nan 0.000 0.488 368 S N 2.133 117.904 115.700 0.119 0.000 2.411 368 S HA 0.579 5.048 4.470 -0.002 0.000 0.294 368 S C -0.435 174.283 174.600 0.198 0.000 1.115 368 S CA -0.511 57.765 58.200 0.126 0.000 1.071 368 S CB -0.181 63.102 63.200 0.139 0.000 0.967 368 S HN 0.498 nan 8.310 nan 0.000 0.488 369 L N 3.564 124.857 121.223 0.117 0.000 2.322 369 L HA 0.520 4.859 4.340 -0.002 0.000 0.279 369 L C 1.074 178.022 176.870 0.130 0.000 1.036 369 L CA -0.853 54.086 54.840 0.165 0.000 0.807 369 L CB 1.812 43.920 42.059 0.081 0.000 1.226 369 L HN 0.822 nan 8.230 nan 0.000 0.433 370 T N -2.388 112.258 114.554 0.153 0.000 2.788 370 T HA 0.088 4.437 4.350 -0.002 0.000 0.287 370 T C 1.152 175.917 174.700 0.108 0.000 1.007 370 T CA -0.452 61.717 62.100 0.115 0.000 1.005 370 T CB 1.053 69.991 68.868 0.117 0.000 1.012 370 T HN 0.623 nan 8.240 nan 0.000 0.530 371 T N 1.010 115.617 114.554 0.087 0.000 2.720 371 T HA -0.161 4.188 4.350 -0.002 0.000 0.268 371 T C 2.126 176.886 174.700 0.100 0.000 1.037 371 T CA 1.826 63.969 62.100 0.073 0.000 1.144 371 T CB -0.352 68.550 68.868 0.057 0.000 0.864 371 T HN 0.672 nan 8.240 nan 0.000 0.444 372 Q N 0.655 120.545 119.800 0.150 0.000 2.084 372 Q HA -0.125 4.213 4.340 -0.002 0.000 0.202 372 Q C 2.577 178.749 176.000 0.285 0.000 0.978 372 Q CA 1.280 57.222 55.803 0.231 0.000 0.844 372 Q CB -0.210 28.764 28.738 0.393 0.000 0.898 372 Q HN 0.605 nan 8.270 nan 0.000 0.426 373 Q N 0.146 120.105 119.800 0.266 0.000 2.170 373 Q HA -0.127 4.212 4.340 -0.002 0.000 0.203 373 Q C 2.085 178.192 176.000 0.179 0.000 0.976 373 Q CA 1.242 57.212 55.803 0.278 0.000 0.858 373 Q CB -0.172 28.747 28.738 0.303 0.000 0.907 373 Q HN 0.382 nan 8.270 nan 0.000 0.433 374 A N 0.714 123.598 122.820 0.106 0.000 1.933 374 A HA -0.161 4.157 4.320 -0.002 0.000 0.218 374 A C 2.000 179.573 177.584 -0.018 0.000 1.175 374 A CA 1.096 53.146 52.037 0.021 0.000 0.628 374 A CB -0.510 18.490 19.000 0.000 0.000 0.814 374 A HN 0.311 nan 8.150 nan 0.000 0.444 375 I N -0.450 120.131 120.570 0.020 0.000 2.252 375 I HA -0.149 4.020 4.170 -0.002 0.000 0.245 375 I C 2.697 178.791 176.117 -0.040 0.000 1.102 375 I CA 0.962 62.248 61.300 -0.022 0.000 1.385 375 I CB -0.599 37.431 38.000 0.050 0.000 1.064 375 I HN 0.386 nan 8.210 nan 0.000 0.414 376 G N 1.211 110.090 108.800 0.131 0.000 2.446 376 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.217 376 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.217 376 G C 1.645 176.578 174.900 0.055 0.000 1.168 376 G CA 0.691 45.911 45.100 0.202 0.000 0.771 376 G HN 0.241 nan 8.290 nan 0.000 0.551 377 L N 0.837 122.102 121.223 0.069 0.000 2.017 377 L HA 0.081 4.420 4.340 -0.002 0.000 0.208 377 L C 2.664 179.475 176.870 -0.099 0.000 1.073 377 L CA 2.461 57.322 54.840 0.035 0.000 0.745 377 L CB -0.578 41.454 42.059 -0.045 0.000 0.894 377 L HN 0.275 nan 8.230 nan 0.000 0.432 378 K N -1.621 118.634 120.400 -0.242 0.000 2.152 378 K HA -0.194 4.124 4.320 -0.002 0.000 0.206 378 K C 0.722 176.975 176.600 -0.577 0.000 1.048 378 K CA 1.457 57.490 56.287 -0.423 0.000 0.933 378 K CB -0.094 32.069 32.500 -0.562 0.000 0.721 378 K HN 0.510 nan 8.250 nan 0.000 0.447 379 H N -1.000 117.822 119.070 -0.413 0.000 2.472 379 H HA 0.009 4.564 4.556 -0.002 0.000 0.287 379 H C 0.357 175.382 175.328 -0.506 0.000 1.112 379 H CA -0.292 55.388 56.048 -0.613 0.000 1.021 379 H CB -0.021 28.991 29.762 -1.249 0.000 1.635 379 H HN 0.247 nan 8.280 nan 0.000 0.559 380 Y N 1.908 122.072 120.300 -0.227 0.000 2.040 380 Y HA -0.345 4.203 4.550 -0.003 0.000 0.275 380 Y C 2.366 178.282 175.900 0.027 0.000 1.171 380 Y CA 2.205 60.269 58.100 -0.061 0.000 1.123 380 Y CB 0.030 38.477 38.460 -0.021 0.000 0.963 380 Y HN 0.092 nan 8.280 nan 0.000 0.493 381 S N -0.107 115.688 115.700 0.157 0.000 2.368 381 S HA -0.177 4.292 4.470 -0.002 0.000 0.224 381 S C 1.547 176.197 174.600 0.083 0.000 1.029 381 S CA 1.297 59.563 58.200 0.111 0.000 0.988 381 S CB -0.390 62.892 63.200 0.136 0.000 0.838 381 S HN 0.520 nan 8.310 nan 0.000 0.462 382 D N 0.781 121.241 120.400 0.100 0.000 2.144 382 D HA -0.035 4.604 4.640 -0.002 0.000 0.199 382 D C 1.250 177.728 176.300 0.296 0.000 0.984 382 D CA 0.810 54.911 54.000 0.167 0.000 0.834 382 D CB -0.260 40.650 40.800 0.182 0.000 0.955 382 D HN 0.294 nan 8.370 nan 0.000 0.465 383 F N 0.174 120.134 119.950 0.018 0.000 2.699 383 F HA 0.090 4.615 4.527 -0.004 0.000 0.298 383 F C 1.995 177.783 175.800 -0.021 0.000 1.154 383 F CA 0.208 58.211 58.000 0.005 0.000 1.457 383 F CB -0.472 38.553 39.000 0.041 0.000 1.106 383 F HN -0.010 nan 8.300 nan 0.000 0.585 384 L N -1.202 120.096 121.223 0.125 0.000 2.640 384 L HA 0.138 4.477 4.340 -0.002 0.000 0.230 384 L C 0.609 177.513 176.870 0.056 0.000 1.123 384 L CA 0.132 54.997 54.840 0.042 0.000 0.900 384 L CB 0.057 42.092 42.059 -0.040 0.000 1.146 384 L HN -0.093 nan 8.230 nan 0.000 0.484 385 E N 0.638 120.885 120.200 0.080 0.000 2.283 385 E HA 0.421 4.770 4.350 -0.002 0.000 0.267 385 E C -0.428 176.206 176.600 0.056 0.000 1.045 385 E CA -0.607 55.833 56.400 0.066 0.000 0.884 385 E CB 1.498 31.242 29.700 0.074 0.000 1.106 385 E HN 0.126 nan 8.360 nan 0.000 0.408 386 R N 1.204 121.731 120.500 0.045 0.000 2.732 386 R HA 0.488 4.827 4.340 -0.002 0.000 0.278 386 R C -0.060 176.263 176.300 0.038 0.000 0.976 386 R CA -0.659 55.463 56.100 0.036 0.000 0.963 386 R CB 1.438 31.756 30.300 0.031 0.000 1.150 386 R HN 0.515 nan 8.270 nan 0.000 0.478 387 M N 0.991 120.613 119.600 0.037 0.000 2.644 387 M HA 0.613 5.092 4.480 -0.002 0.000 0.316 387 M C -2.554 173.773 176.300 0.045 0.000 1.200 387 M CA -2.255 53.069 55.300 0.040 0.000 0.944 387 M CB 2.161 34.784 32.600 0.038 0.000 1.691 387 M HN 0.241 nan 8.290 nan 0.000 0.471 388 P HA 0.096 nan 4.420 nan 0.000 0.271 388 P C -0.212 177.133 177.300 0.074 0.000 1.218 388 P CA -0.103 63.026 63.100 0.048 0.000 0.780 388 P CB 0.612 32.336 31.700 0.040 0.000 0.901 389 R N 1.998 122.549 120.500 0.084 0.000 2.159 389 R HA -0.189 4.150 4.340 -0.002 0.000 0.237 389 R C 1.784 178.205 176.300 0.201 0.000 1.131 389 R CA 1.542 57.740 56.100 0.164 0.000 0.982 389 R CB -0.764 29.585 30.300 0.081 0.000 0.868 389 R HN 0.432 nan 8.270 nan 0.000 0.453 390 E N 1.142 121.411 120.200 0.115 0.000 2.110 390 E HA -0.250 4.098 4.350 -0.002 0.000 0.193 390 E C 1.869 178.520 176.600 0.085 0.000 0.988 390 E CA 1.399 57.859 56.400 0.100 0.000 0.804 390 E CB 0.040 29.775 29.700 0.059 0.000 0.745 390 E HN 0.623 nan 8.360 nan 0.000 0.458 391 E N -0.309 119.934 120.200 0.072 0.000 2.107 391 E HA -0.149 4.200 4.350 -0.002 0.000 0.191 391 E C 1.909 178.533 176.600 0.041 0.000 0.982 391 E CA 0.787 57.219 56.400 0.053 0.000 0.809 391 E CB -0.090 29.639 29.700 0.048 0.000 0.756 391 E HN 0.329 nan 8.360 nan 0.000 0.459 392 A N 0.353 123.201 122.820 0.047 0.000 1.940 392 A HA -0.181 4.138 4.320 -0.002 0.000 0.219 392 A C 2.342 179.823 177.584 -0.172 0.000 1.176 392 A CA 1.997 54.006 52.037 -0.047 0.000 0.631 392 A CB -0.935 18.066 19.000 0.002 0.000 0.814 392 A HN 0.315 nan 8.150 nan 0.000 0.446 393 T N 0.239 114.758 114.554 -0.059 0.000 2.708 393 T HA -0.157 4.192 4.350 -0.002 0.000 0.266 393 T C 1.724 176.389 174.700 -0.059 0.000 1.037 393 T CA 1.683 63.742 62.100 -0.068 0.000 1.146 393 T CB -0.331 68.601 68.868 0.107 0.000 0.865 393 T HN 0.691 nan 8.240 nan 0.000 0.435 394 E N 0.584 120.776 120.200 -0.014 0.000 2.118 394 E HA -0.083 4.265 4.350 -0.002 0.000 0.195 394 E C 2.171 178.754 176.600 -0.028 0.000 0.992 394 E CA 0.938 57.330 56.400 -0.015 0.000 0.804 394 E CB -0.307 29.402 29.700 0.016 0.000 0.741 394 E HN 0.490 nan 8.360 nan 0.000 0.458 395 I N 1.122 121.699 120.570 0.011 0.000 2.286 395 I HA -0.204 3.965 4.170 -0.002 0.000 0.245 395 I C 2.740 178.852 176.117 -0.008 0.000 1.104 395 I CA 0.817 62.172 61.300 0.092 0.000 1.397 395 I CB -0.158 37.939 38.000 0.161 0.000 1.072 395 I HN 0.078 nan 8.210 nan 0.000 0.417 396 E N 0.927 121.075 120.200 -0.087 0.000 2.077 396 E HA -0.245 4.104 4.350 -0.002 0.000 0.193 396 E C 2.068 178.608 176.600 -0.099 0.000 0.989 396 E CA 1.420 57.754 56.400 -0.110 0.000 0.800 396 E CB -0.028 29.542 29.700 -0.216 0.000 0.746 396 E HN 0.428 nan 8.360 nan 0.000 0.452 397 Q N -0.105 119.633 119.800 -0.105 0.000 2.124 397 Q HA -0.082 4.257 4.340 -0.002 0.000 0.202 397 Q C 2.209 178.120 176.000 -0.149 0.000 0.977 397 Q CA 1.674 57.415 55.803 -0.103 0.000 0.850 397 Q CB -0.570 28.120 28.738 -0.081 0.000 0.901 397 Q HN 0.311 nan 8.270 nan 0.000 0.429 398 T N 0.759 115.177 114.554 -0.226 0.000 2.746 398 T HA -0.079 4.269 4.350 -0.002 0.000 0.267 398 T C 2.079 176.587 174.700 -0.320 0.000 1.039 398 T CA 1.291 63.157 62.100 -0.390 0.000 1.142 398 T CB -0.157 68.201 68.868 -0.849 0.000 0.866 398 T HN 0.042 nan 8.240 nan 0.000 0.444 399 V N 1.454 121.240 119.914 -0.213 0.000 2.358 399 V HA -0.177 3.941 4.120 -0.002 0.000 0.246 399 V C 2.617 178.664 176.094 -0.078 0.000 1.047 399 V CA 1.769 64.017 62.300 -0.086 0.000 1.035 399 V CB -0.689 31.146 31.823 0.019 0.000 0.658 399 V HN 0.485 nan 8.190 nan 0.000 0.452 400 Q N 0.375 120.121 119.800 -0.090 0.000 2.050 400 Q HA -0.249 4.090 4.340 -0.002 0.000 0.202 400 Q C 2.292 178.220 176.000 -0.119 0.000 0.980 400 Q CA 1.898 57.642 55.803 -0.097 0.000 0.840 400 Q CB -0.096 28.591 28.738 -0.084 0.000 0.898 400 Q HN 0.594 nan 8.270 nan 0.000 0.424 401 K N 0.038 120.369 120.400 -0.115 0.000 2.063 401 K HA -0.142 4.176 4.320 -0.002 0.000 0.208 401 K C 2.125 178.667 176.600 -0.098 0.000 1.048 401 K CA 1.218 57.440 56.287 -0.107 0.000 0.928 401 K CB -0.226 32.212 32.500 -0.102 0.000 0.713 401 K HN 0.293 nan 8.250 nan 0.000 0.442 402 A N 1.508 124.281 122.820 -0.079 0.000 1.902 402 A HA -0.101 4.218 4.320 -0.002 0.000 0.217 402 A C 2.373 179.964 177.584 0.011 0.000 1.181 402 A CA 1.800 53.838 52.037 0.002 0.000 0.623 402 A CB -0.651 18.363 19.000 0.023 0.000 0.818 402 A HN 0.336 nan 8.150 nan 0.000 0.443 403 A N -0.551 122.196 122.820 -0.121 0.000 1.855 403 A HA -0.192 4.127 4.320 -0.002 0.000 0.215 403 A C 2.073 179.173 177.584 -0.807 0.000 1.191 403 A CA 1.543 53.314 52.037 -0.444 0.000 0.613 403 A CB -0.617 18.232 19.000 -0.251 0.000 0.829 403 A HN 0.625 nan 8.150 nan 0.000 0.442 404 Q N -0.539 119.012 119.800 -0.414 0.000 2.364 404 Q HA 0.024 4.363 4.340 -0.002 0.000 0.207 404 Q C 2.198 178.030 176.000 -0.279 0.000 0.970 404 Q CA 0.706 56.306 55.803 -0.339 0.000 0.888 404 Q CB -0.335 28.280 28.738 -0.204 0.000 0.951 404 Q HN 0.695 nan 8.270 nan 0.000 0.469 405 A N 1.156 123.840 122.820 -0.226 0.000 1.933 405 A HA -0.168 4.151 4.320 -0.002 0.000 0.218 405 A C 1.654 179.241 177.584 0.004 0.000 1.175 405 A CA 1.328 53.327 52.037 -0.063 0.000 0.628 405 A CB -0.575 18.448 19.000 0.038 0.000 0.814 405 A HN 0.560 nan 8.150 nan 0.000 0.444 406 F N -2.931 117.009 119.950 -0.018 0.000 2.721 406 F HA 0.436 4.961 4.527 -0.002 0.000 0.301 406 F C 0.167 175.966 175.800 -0.003 0.000 1.096 406 F CA -0.231 57.763 58.000 -0.011 0.000 1.308 406 F CB 0.223 39.216 39.000 -0.011 0.000 1.086 406 F HN 0.129 nan 8.300 nan 0.000 0.587 407 N N 0.768 119.269 118.700 -0.331 0.000 2.932 407 N HA -0.003 4.735 4.740 -0.002 0.000 0.242 407 N C 0.446 175.835 175.510 -0.202 0.000 1.351 407 N CA 0.671 53.617 53.050 -0.174 0.000 0.785 407 N CB 1.120 39.544 38.487 -0.106 0.000 1.501 407 N HN 0.119 nan 8.380 nan 0.000 0.584 408 S N 0.223 115.850 115.700 -0.122 0.000 2.465 408 S HA -0.066 4.402 4.470 -0.002 0.000 0.241 408 S C 1.699 176.210 174.600 -0.148 0.000 1.000 408 S CA 1.290 59.414 58.200 -0.127 0.000 0.964 408 S CB -0.112 63.040 63.200 -0.081 0.000 0.763 408 S HN 0.497 nan 8.310 nan 0.000 0.512 409 G N 0.844 109.572 108.800 -0.120 0.000 2.623 409 G HA2 0.269 4.228 3.960 -0.002 0.000 0.214 409 G HA3 0.269 4.228 3.960 -0.002 0.000 0.214 409 G C 0.432 174.919 174.900 -0.689 0.000 1.138 409 G CA -0.412 44.498 45.100 -0.316 0.000 0.794 409 G HN 0.492 nan 8.290 nan 0.000 0.535 410 L N 1.090 122.068 121.223 -0.410 0.000 2.499 410 L HA 0.158 4.497 4.340 -0.002 0.000 0.273 410 L C -0.060 176.631 176.870 -0.297 0.000 1.195 410 L CA -0.571 54.066 54.840 -0.338 0.000 0.882 410 L CB 0.926 42.856 42.059 -0.215 0.000 1.133 410 L HN 0.056 nan 8.230 nan 0.000 0.483 411 L N 4.738 125.794 121.223 -0.277 0.000 2.275 411 L HA 0.390 4.729 4.340 -0.002 0.000 0.288 411 L C -0.692 176.120 176.870 -0.096 0.000 1.046 411 L CA 0.144 54.865 54.840 -0.199 0.000 0.805 411 L CB 1.020 42.922 42.059 -0.262 0.000 1.193 411 L HN 0.598 nan 8.230 nan 0.000 0.426 412 C N 4.568 123.837 119.300 -0.050 0.000 2.369 412 C HA 0.813 5.272 4.460 -0.002 0.000 0.322 412 C C -0.447 174.575 174.990 0.053 0.000 1.258 412 C CA -0.966 58.056 59.018 0.006 0.000 1.487 412 C CB 1.202 28.925 27.740 -0.028 0.000 2.165 412 C HN 0.595 nan 8.230 nan 0.000 0.483 413 V N 2.647 122.630 119.914 0.115 0.000 2.686 413 V HA 0.714 4.832 4.120 -0.002 0.000 0.306 413 V C 0.218 176.377 176.094 0.108 0.000 1.065 413 V CA -0.429 61.951 62.300 0.134 0.000 0.894 413 V CB 1.763 33.719 31.823 0.221 0.000 1.004 413 V HN 1.050 nan 8.190 nan 0.000 0.424 414 A N 3.217 126.062 122.820 0.042 0.000 2.366 414 A HA 0.614 4.933 4.320 -0.002 0.000 0.272 414 A C 0.271 177.892 177.584 0.061 0.000 1.135 414 A CA -0.078 51.925 52.037 -0.056 0.000 0.804 414 A CB 0.164 18.919 19.000 -0.407 0.000 1.064 414 A HN 0.956 nan 8.150 nan 0.000 0.499 415 C N 1.162 120.429 119.300 -0.054 0.000 3.015 415 C HA 0.915 5.374 4.460 -0.002 0.000 0.161 415 C C 1.813 176.715 174.990 -0.146 0.000 2.859 415 C CA 0.429 59.398 59.018 -0.082 0.000 1.951 415 C CB -0.442 27.218 27.740 -0.133 0.000 3.072 415 C HN 1.754 nan 8.230 nan 0.000 0.388 416 G N 1.203 109.838 108.800 -0.275 0.000 2.582 416 G HA2 -0.323 3.635 3.960 -0.002 0.000 0.300 416 G HA3 -0.323 3.635 3.960 -0.002 0.000 0.300 416 G C 1.076 175.917 174.900 -0.099 0.000 1.300 416 G CA 1.457 46.420 45.100 -0.228 0.000 0.959 416 G HN 1.575 nan 8.290 nan 0.000 0.548 417 S N -1.396 114.264 115.700 -0.067 0.000 2.419 417 S HA -0.196 4.272 4.470 -0.002 0.000 0.235 417 S C 1.985 176.582 174.600 -0.005 0.000 1.019 417 S CA 2.227 60.407 58.200 -0.033 0.000 0.982 417 S CB -0.430 62.760 63.200 -0.016 0.000 0.789 417 S HN 1.078 nan 8.310 nan 0.000 0.490 418 Y N 2.649 122.896 120.300 -0.089 0.000 2.114 418 Y HA -0.094 4.455 4.550 -0.002 0.000 0.284 418 Y C 2.797 178.662 175.900 -0.059 0.000 1.143 418 Y CA 1.977 60.038 58.100 -0.065 0.000 1.135 418 Y CB -0.390 38.031 38.460 -0.065 0.000 0.980 418 Y HN 0.200 nan 8.280 nan 0.000 0.499 419 R N 0.360 120.900 120.500 0.068 0.000 2.148 419 R HA -0.065 4.274 4.340 -0.002 0.000 0.227 419 R C 1.943 178.184 176.300 -0.098 0.000 1.103 419 R CA 1.079 57.171 56.100 -0.014 0.000 0.983 419 R CB -0.132 30.191 30.300 0.039 0.000 0.874 419 R HN 0.295 nan 8.270 nan 0.000 0.451 420 R N -0.425 120.014 120.500 -0.101 0.000 2.323 420 R HA 0.047 4.386 4.340 -0.002 0.000 0.198 420 R C 0.688 176.917 176.300 -0.118 0.000 0.988 420 R CA 0.678 56.709 56.100 -0.115 0.000 1.041 420 R CB 0.245 30.479 30.300 -0.110 0.000 0.926 420 R HN 0.500 nan 8.270 nan 0.000 0.476 421 G N 1.922 110.625 108.800 -0.162 0.000 2.147 421 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.244 421 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.244 421 G C -0.162 174.660 174.900 -0.131 0.000 1.005 421 G CA 0.021 45.017 45.100 -0.174 0.000 0.713 421 G HN 0.283 nan 8.290 nan 0.000 0.515 422 K N -0.192 120.144 120.400 -0.107 0.000 2.295 422 K HA 0.555 4.874 4.320 -0.002 0.000 0.270 422 K C 1.722 178.288 176.600 -0.057 0.000 1.011 422 K CA 0.072 56.323 56.287 -0.061 0.000 0.953 422 K CB 0.886 33.367 32.500 -0.032 0.000 0.956 422 K HN 0.327 nan 8.250 nan 0.000 0.477 423 A N 1.930 124.730 122.820 -0.033 0.000 1.969 423 A HA -0.081 4.238 4.320 -0.002 0.000 0.218 423 A C 0.997 178.583 177.584 0.003 0.000 1.169 423 A CA 1.674 53.699 52.037 -0.020 0.000 0.635 423 A CB -0.378 18.615 19.000 -0.012 0.000 0.810 423 A HN 0.810 nan 8.150 nan 0.000 0.445 424 T N -4.625 109.935 114.554 0.011 0.000 2.906 424 T HA 0.582 4.931 4.350 -0.002 0.000 0.295 424 T C -0.837 173.883 174.700 0.033 0.000 1.075 424 T CA -0.852 61.265 62.100 0.028 0.000 1.005 424 T CB 1.574 70.457 68.868 0.025 0.000 1.136 424 T HN 0.221 nan 8.240 nan 0.000 0.498 425 C N 1.130 120.456 119.300 0.044 0.000 2.498 425 C HA 0.789 5.248 4.460 -0.002 0.000 0.316 425 C C 1.911 176.912 174.990 0.019 0.000 1.209 425 C CA -0.355 58.686 59.018 0.038 0.000 1.518 425 C CB 1.140 28.921 27.740 0.067 0.000 2.147 425 C HN 1.206 nan 8.230 nan 0.000 0.483 426 G N 1.003 109.805 108.800 0.003 0.000 2.421 426 G HA2 0.173 4.131 3.960 -0.002 0.000 0.217 426 G HA3 0.173 4.131 3.960 -0.002 0.000 0.217 426 G C 0.103 174.986 174.900 -0.028 0.000 1.143 426 G CA 1.429 46.526 45.100 -0.005 0.000 0.784 426 G HN 0.902 nan 8.290 nan 0.000 0.541 427 D N -2.340 118.035 120.400 -0.042 0.000 2.838 427 D HA 0.428 5.066 4.640 -0.002 0.000 0.334 427 D C -1.250 175.012 176.300 -0.063 0.000 1.315 427 D CA -0.760 53.201 54.000 -0.064 0.000 0.917 427 D CB 1.201 41.945 40.800 -0.092 0.000 1.435 427 D HN -0.033 nan 8.370 nan 0.000 0.517 428 V N 0.398 120.272 119.914 -0.068 0.000 2.444 428 V HA 0.437 4.556 4.120 -0.002 0.000 0.294 428 V C -1.092 174.940 176.094 -0.102 0.000 1.022 428 V CA -0.788 61.458 62.300 -0.090 0.000 0.850 428 V CB 1.553 33.339 31.823 -0.062 0.000 0.992 428 V HN 0.488 nan 8.190 nan 0.000 0.426 429 D N 3.967 124.229 120.400 -0.229 0.000 2.349 429 D HA 0.442 5.081 4.640 -0.002 0.000 0.232 429 D C -0.693 175.513 176.300 -0.157 0.000 1.071 429 D CA -0.098 53.655 54.000 -0.411 0.000 0.832 429 D CB 2.496 42.546 40.800 -1.250 0.000 1.086 429 D HN 0.258 nan 8.370 nan 0.000 0.504 430 V N 3.548 123.585 119.914 0.205 0.000 2.409 430 V HA 0.297 4.415 4.120 -0.002 0.000 0.291 430 V C 0.164 176.514 176.094 0.427 0.000 1.020 430 V CA -0.872 61.572 62.300 0.240 0.000 0.848 430 V CB 2.023 33.941 31.823 0.159 0.000 0.990 430 V HN 0.395 nan 8.190 nan 0.000 0.430 431 L N 6.706 128.161 121.223 0.388 0.000 2.289 431 L HA 0.685 5.024 4.340 -0.002 0.000 0.285 431 L C -0.900 176.100 176.870 0.216 0.000 1.049 431 L CA -0.185 54.864 54.840 0.350 0.000 0.804 431 L CB 0.971 43.281 42.059 0.418 0.000 1.195 431 L HN 0.561 nan 8.230 nan 0.000 0.428 432 I N 4.639 125.294 120.570 0.141 0.000 2.498 432 I HA 0.493 4.662 4.170 -0.002 0.000 0.290 432 I C -0.249 175.900 176.117 0.054 0.000 1.032 432 I CA -0.253 61.081 61.300 0.056 0.000 1.073 432 I CB 2.199 40.189 38.000 -0.016 0.000 1.251 432 I HN 0.599 nan 8.210 nan 0.000 0.426 433 T N 3.299 117.858 114.554 0.008 0.000 2.731 433 T HA 0.435 4.784 4.350 -0.002 0.000 0.300 433 T C -1.905 172.774 174.700 -0.034 0.000 1.283 433 T CA -0.445 61.658 62.100 0.006 0.000 1.005 433 T CB 1.708 70.575 68.868 -0.000 0.000 1.420 433 T HN 0.593 nan 8.240 nan 0.000 0.503 434 H N 0.820 119.824 119.070 -0.110 0.000 2.759 434 H HA 0.386 4.941 4.556 -0.002 0.000 0.354 434 H C -2.334 172.734 175.328 -0.433 0.000 1.074 434 H CA -1.748 54.184 56.048 -0.193 0.000 1.226 434 H CB 2.573 32.294 29.762 -0.067 0.000 1.648 434 H HN 0.299 nan 8.280 nan 0.000 0.529 435 P HA -0.163 nan 4.420 nan 0.000 0.217 435 P C 0.668 177.678 177.300 -0.483 0.000 1.148 435 P CA 1.681 64.156 63.100 -1.042 0.000 0.828 435 P CB 0.259 31.577 31.700 -0.637 0.000 0.783 436 D N -1.892 118.499 120.400 -0.015 0.000 2.363 436 D HA 0.055 4.694 4.640 -0.002 0.000 0.226 436 D C 1.236 177.520 176.300 -0.026 0.000 1.020 436 D CA 0.628 54.591 54.000 -0.062 0.000 0.892 436 D CB -1.342 39.383 40.800 -0.125 0.000 0.900 436 D HN 0.134 nan 8.370 nan 0.000 0.531 437 G N -0.570 108.236 108.800 0.009 0.000 2.305 437 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.287 437 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.287 437 G C 0.914 175.938 174.900 0.207 0.000 1.036 437 G CA 1.045 46.208 45.100 0.106 0.000 0.887 437 G HN 0.886 nan 8.290 nan 0.000 0.505 438 R N -2.128 118.511 120.500 0.231 0.000 2.834 438 R HA 0.466 4.805 4.340 -0.002 0.000 0.129 438 R C 2.017 178.325 176.300 0.015 0.000 0.870 438 R CA 1.382 57.575 56.100 0.155 0.000 1.989 438 R CB -0.662 29.649 30.300 0.018 0.000 1.647 438 R HN 0.724 nan 8.270 nan 0.000 0.512 439 S N 1.579 117.226 115.700 -0.089 0.000 2.653 439 S HA -0.063 4.405 4.470 -0.002 0.000 0.233 439 S C 1.489 176.098 174.600 0.016 0.000 0.970 439 S CA 0.776 58.870 58.200 -0.175 0.000 0.947 439 S CB -0.494 62.361 63.200 -0.575 0.000 0.771 439 S HN 0.829 nan 8.310 nan 0.000 0.538 440 H N 0.590 119.662 119.070 0.003 0.000 2.547 440 H HA 0.237 4.792 4.556 -0.002 0.000 0.272 440 H C 0.454 175.807 175.328 0.041 0.000 0.971 440 H CA -0.156 55.922 56.048 0.049 0.000 1.245 440 H CB -0.279 29.525 29.762 0.071 0.000 1.440 440 H HN 0.222 nan 8.280 nan 0.000 0.540 441 R N 1.143 121.309 120.500 -0.557 0.000 2.570 441 R HA 0.176 4.515 4.340 -0.002 0.000 0.277 441 R C 0.746 176.981 176.300 -0.107 0.000 1.039 441 R CA 0.685 56.577 56.100 -0.347 0.000 1.065 441 R CB 0.140 30.234 30.300 -0.343 0.000 0.964 441 R HN 0.558 nan 8.270 nan 0.000 0.428 442 G N 3.191 111.977 108.800 -0.025 0.000 2.366 442 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.299 442 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.299 442 G C 0.511 175.425 174.900 0.024 0.000 1.020 442 G CA 0.797 45.911 45.100 0.023 0.000 1.026 442 G HN 0.826 nan 8.290 nan 0.000 0.512 443 I N -5.232 115.364 120.570 0.043 0.000 3.939 443 I HA 0.405 4.574 4.170 -0.002 0.000 0.313 443 I C 2.106 178.244 176.117 0.035 0.000 1.274 443 I CA -0.212 61.116 61.300 0.046 0.000 1.301 443 I CB -0.121 37.974 38.000 0.159 0.000 1.105 443 I HN 0.072 nan 8.210 nan 0.000 0.427 444 F N 3.039 123.021 119.950 0.053 0.000 2.120 444 F HA -0.282 4.244 4.527 -0.001 0.000 0.300 444 F C 3.029 178.814 175.800 -0.026 0.000 1.095 444 F CA 2.327 60.349 58.000 0.036 0.000 1.249 444 F CB -0.072 38.963 39.000 0.058 0.000 0.995 444 F HN 0.299 nan 8.300 nan 0.000 0.480 445 S N 0.395 116.186 115.700 0.153 0.000 2.359 445 S HA -0.253 4.216 4.470 -0.002 0.000 0.224 445 S C 1.985 176.547 174.600 -0.063 0.000 1.035 445 S CA 1.293 59.514 58.200 0.035 0.000 1.018 445 S CB -0.675 62.526 63.200 0.002 0.000 0.876 445 S HN 0.380 nan 8.310 nan 0.000 0.448 446 R N 0.344 120.730 120.500 -0.191 0.000 2.073 446 R HA 0.131 4.470 4.340 -0.002 0.000 0.229 446 R C 2.483 178.582 176.300 -0.334 0.000 1.120 446 R CA 1.175 57.028 56.100 -0.411 0.000 0.967 446 R CB -0.685 29.074 30.300 -0.901 0.000 0.862 446 R HN 0.405 nan 8.270 nan 0.000 0.436 447 L N 1.326 122.449 121.223 -0.167 0.000 1.994 447 L HA -0.154 4.184 4.340 -0.002 0.000 0.208 447 L C 1.947 178.849 176.870 0.053 0.000 1.071 447 L CA 1.721 56.626 54.840 0.108 0.000 0.745 447 L CB -0.491 41.686 42.059 0.196 0.000 0.892 447 L HN 0.127 nan 8.230 nan 0.000 0.431 448 L N -0.713 120.528 121.223 0.029 0.000 2.017 448 L HA -0.202 4.137 4.340 -0.002 0.000 0.208 448 L C 2.266 179.126 176.870 -0.016 0.000 1.073 448 L CA 1.407 56.227 54.840 -0.033 0.000 0.745 448 L CB -0.943 41.082 42.059 -0.056 0.000 0.894 448 L HN 0.275 nan 8.230 nan 0.000 0.432 449 D N -0.736 119.653 120.400 -0.019 0.000 2.178 449 D HA -0.167 4.472 4.640 -0.002 0.000 0.201 449 D C 2.345 178.645 176.300 -0.001 0.000 0.980 449 D CA 1.357 55.349 54.000 -0.013 0.000 0.842 449 D CB 0.002 40.784 40.800 -0.031 0.000 0.948 449 D HN 0.160 nan 8.370 nan 0.000 0.472 450 S N -0.057 115.642 115.700 -0.002 0.000 2.355 450 S HA -0.054 4.415 4.470 -0.002 0.000 0.222 450 S C 2.075 176.705 174.600 0.049 0.000 1.031 450 S CA 0.512 58.728 58.200 0.026 0.000 0.993 450 S CB -0.224 63.013 63.200 0.061 0.000 0.859 450 S HN 0.177 nan 8.310 nan 0.000 0.453 451 L N 0.674 121.937 121.223 0.066 0.000 2.191 451 L HA -0.029 4.310 4.340 -0.002 0.000 0.212 451 L C 2.843 179.797 176.870 0.140 0.000 1.103 451 L CA 1.083 55.998 54.840 0.125 0.000 0.769 451 L CB -0.386 41.778 42.059 0.174 0.000 0.908 451 L HN 0.285 nan 8.230 nan 0.000 0.438 452 R N -0.456 120.091 120.500 0.079 0.000 2.093 452 R HA -0.117 4.221 4.340 -0.002 0.000 0.224 452 R C 2.708 179.046 176.300 0.063 0.000 1.101 452 R CA 1.264 57.406 56.100 0.069 0.000 0.979 452 R CB -0.472 29.853 30.300 0.041 0.000 0.877 452 R HN 0.431 nan 8.270 nan 0.000 0.441 453 Q N 1.935 121.765 119.800 0.049 0.000 2.061 453 Q HA -0.218 4.121 4.340 -0.002 0.000 0.204 453 Q C 1.653 177.682 176.000 0.048 0.000 0.984 453 Q CA 1.998 57.824 55.803 0.039 0.000 0.846 453 Q CB -0.803 27.950 28.738 0.026 0.000 0.902 453 Q HN 0.774 nan 8.270 nan 0.000 0.421 454 E N -1.359 118.878 120.200 0.061 0.000 2.511 454 E HA 0.318 4.667 4.350 -0.002 0.000 0.196 454 E C 1.250 177.908 176.600 0.098 0.000 1.066 454 E CA 0.246 56.684 56.400 0.065 0.000 0.871 454 E CB -0.176 29.552 29.700 0.047 0.000 0.863 454 E HN 0.757 nan 8.360 nan 0.000 0.520 455 G N 1.107 109.971 108.800 0.107 0.000 2.153 455 G HA2 -0.365 3.594 3.960 -0.002 0.000 0.252 455 G HA3 -0.365 3.594 3.960 -0.002 0.000 0.252 455 G C 0.268 175.261 174.900 0.154 0.000 0.994 455 G CA 0.347 45.511 45.100 0.107 0.000 0.698 455 G HN 0.424 nan 8.290 nan 0.000 0.521 456 F N 0.399 120.359 119.950 0.016 0.000 2.163 456 F HA 0.340 4.867 4.527 -0.001 0.000 0.297 456 F C 1.511 177.331 175.800 0.034 0.000 1.094 456 F CA 0.763 58.771 58.000 0.014 0.000 1.290 456 F CB 0.013 39.018 39.000 0.008 0.000 1.017 456 F HN 0.154 nan 8.300 nan 0.000 0.483 457 L N 1.075 122.303 121.223 0.008 0.000 2.331 457 L HA 0.189 4.528 4.340 -0.002 0.000 0.278 457 L C 1.377 178.251 176.870 0.007 0.000 1.106 457 L CA 0.286 55.090 54.840 -0.059 0.000 0.824 457 L CB 1.242 43.326 42.059 0.042 0.000 1.142 457 L HN 0.180 nan 8.230 nan 0.000 0.443 458 T N -2.555 112.010 114.554 0.019 0.000 3.000 458 T HA 0.226 4.574 4.350 -0.002 0.000 0.248 458 T C 0.108 174.869 174.700 0.101 0.000 1.034 458 T CA -0.076 62.080 62.100 0.093 0.000 1.060 458 T CB 0.285 69.275 68.868 0.203 0.000 0.983 458 T HN 0.572 nan 8.240 nan 0.000 0.482 459 D N 0.605 121.060 120.400 0.091 0.000 2.655 459 D HA 0.529 5.168 4.640 -0.002 0.000 0.229 459 D C -1.916 174.422 176.300 0.063 0.000 1.229 459 D CA -0.682 53.366 54.000 0.080 0.000 0.807 459 D CB 1.551 42.410 40.800 0.099 0.000 1.514 459 D HN 0.008 nan 8.370 nan 0.000 0.444 460 D N 1.112 121.534 120.400 0.038 0.000 2.391 460 D HA 0.340 4.979 4.640 -0.002 0.000 0.245 460 D C 0.446 176.666 176.300 -0.134 0.000 1.069 460 D CA -0.451 53.537 54.000 -0.021 0.000 0.831 460 D CB 2.360 43.222 40.800 0.103 0.000 1.204 460 D HN 0.258 nan 8.370 nan 0.000 0.503 461 L N 0.541 121.576 121.223 -0.312 0.000 2.347 461 L HA 0.220 4.558 4.340 -0.002 0.000 0.196 461 L C 0.355 177.129 176.870 -0.159 0.000 1.072 461 L CA 0.493 55.138 54.840 -0.324 0.000 0.817 461 L CB 0.394 41.971 42.059 -0.802 0.000 1.029 461 L HN 0.115 nan 8.230 nan 0.000 0.478 462 V N -0.478 119.304 119.914 -0.221 0.000 2.482 462 V HA 0.461 4.580 4.120 -0.002 0.000 0.295 462 V C -0.772 175.227 176.094 -0.160 0.000 1.026 462 V CA -0.348 61.893 62.300 -0.098 0.000 0.856 462 V CB 1.584 33.407 31.823 0.001 0.000 1.001 462 V HN 0.175 nan 8.190 nan 0.000 0.424 463 S N 4.173 119.830 115.700 -0.072 0.000 2.333 463 S HA 0.210 4.678 4.470 -0.002 0.000 0.208 463 S C -0.718 173.859 174.600 -0.037 0.000 0.911 463 S CA -0.507 57.668 58.200 -0.042 0.000 1.075 463 S CB 0.911 64.183 63.200 0.121 0.000 1.293 463 S HN 0.825 nan 8.310 nan 0.000 0.396 464 Q N 3.057 122.816 119.800 -0.069 0.000 2.844 464 Q HA 0.252 4.591 4.340 -0.002 0.000 0.235 464 Q C 0.612 176.587 176.000 -0.041 0.000 1.336 464 Q CA -0.050 55.730 55.803 -0.038 0.000 1.026 464 Q CB 0.192 28.913 28.738 -0.028 0.000 1.513 464 Q HN 0.725 nan 8.270 nan 0.000 0.577 465 E N 1.142 121.330 120.200 -0.020 0.000 2.481 465 E HA -0.135 4.214 4.350 -0.002 0.000 0.195 465 E C 1.064 177.670 176.600 0.011 0.000 1.047 465 E CA 0.378 56.776 56.400 -0.003 0.000 0.867 465 E CB 0.437 30.145 29.700 0.012 0.000 0.858 465 E HN 0.624 nan 8.360 nan 0.000 0.513 466 E N 0.791 120.996 120.200 0.008 0.000 2.371 466 E HA -0.079 4.270 4.350 -0.002 0.000 0.194 466 E C 0.535 177.143 176.600 0.013 0.000 1.012 466 E CA 0.354 56.761 56.400 0.011 0.000 0.860 466 E CB -0.088 29.618 29.700 0.010 0.000 0.811 466 E HN -0.008 nan 8.360 nan 0.000 0.502 467 N N 1.160 119.868 118.700 0.014 0.000 2.426 467 N HA 0.130 4.869 4.740 -0.002 0.000 0.257 467 N C 0.633 176.164 175.510 0.036 0.000 1.002 467 N CA 0.161 53.223 53.050 0.020 0.000 0.942 467 N CB 1.470 39.968 38.487 0.017 0.000 1.112 467 N HN 0.128 nan 8.380 nan 0.000 0.499 468 G N 2.003 110.825 108.800 0.038 0.000 2.708 468 G HA2 -0.136 3.822 3.960 -0.002 0.000 0.210 468 G HA3 -0.136 3.822 3.960 -0.002 0.000 0.210 468 G C 0.795 175.738 174.900 0.072 0.000 1.141 468 G CA 0.447 45.578 45.100 0.051 0.000 0.788 468 G HN 0.563 nan 8.290 nan 0.000 0.531 469 Q N -0.025 119.815 119.800 0.068 0.000 2.204 469 Q HA 0.114 4.453 4.340 -0.002 0.000 0.209 469 Q C 0.740 176.809 176.000 0.116 0.000 0.861 469 Q CA -0.238 55.616 55.803 0.085 0.000 0.971 469 Q CB 0.305 29.077 28.738 0.058 0.000 1.095 469 Q HN 0.695 nan 8.270 nan 0.000 0.486 470 Q N 0.892 120.762 119.800 0.116 0.000 2.283 470 Q HA -0.110 4.228 4.340 -0.002 0.000 0.301 470 Q C 0.445 176.576 176.000 0.219 0.000 1.063 470 Q CA 0.751 56.596 55.803 0.070 0.000 0.952 470 Q CB 0.645 29.333 28.738 -0.083 0.000 1.166 470 Q HN 0.251 nan 8.270 nan 0.000 0.381 471 Q N 2.513 122.407 119.800 0.156 0.000 2.423 471 Q HA 0.094 4.433 4.340 -0.002 0.000 0.231 471 Q C -0.355 175.834 176.000 0.315 0.000 0.894 471 Q CA 0.526 56.492 55.803 0.272 0.000 0.938 471 Q CB 0.667 29.502 28.738 0.161 0.000 1.079 471 Q HN 0.591 nan 8.270 nan 0.000 0.552 472 K N -0.972 119.471 120.400 0.073 0.000 2.482 472 K HA 0.406 4.724 4.320 -0.002 0.000 0.257 472 K C -1.810 174.719 176.600 -0.119 0.000 0.969 472 K CA -0.947 55.400 56.287 0.099 0.000 0.842 472 K CB 1.783 34.332 32.500 0.082 0.000 1.359 472 K HN -0.116 nan 8.250 nan 0.000 0.441 473 Y N 2.151 122.429 120.300 -0.036 0.000 2.354 473 Y HA 0.459 5.008 4.550 -0.001 0.000 0.330 473 Y C -1.988 173.944 175.900 0.054 0.000 1.011 473 Y CA -0.873 57.188 58.100 -0.066 0.000 1.099 473 Y CB 1.478 39.958 38.460 0.033 0.000 1.179 473 Y HN 0.558 nan 8.280 nan 0.000 0.442 474 L N 7.242 128.055 121.223 -0.684 0.000 2.325 474 L HA 0.892 5.231 4.340 -0.002 0.000 0.281 474 L C 0.161 176.454 176.870 -0.962 0.000 1.004 474 L CA -0.546 53.971 54.840 -0.539 0.000 0.823 474 L CB 1.511 43.440 42.059 -0.217 0.000 1.236 474 L HN 0.906 nan 8.230 nan 0.000 0.415 475 G N 2.336 110.685 108.800 -0.752 0.000 2.731 475 G HA2 0.696 4.655 3.960 -0.002 0.000 0.309 475 G HA3 0.696 4.655 3.960 -0.002 0.000 0.309 475 G C -1.681 173.086 174.900 -0.222 0.000 1.273 475 G CA -0.407 44.391 45.100 -0.504 0.000 0.798 475 G HN 0.205 nan 8.290 nan 0.000 0.509 476 V N -0.159 119.713 119.914 -0.071 0.000 2.656 476 V HA 0.653 4.772 4.120 -0.002 0.000 0.307 476 V C 0.142 176.172 176.094 -0.106 0.000 1.051 476 V CA -0.612 61.640 62.300 -0.079 0.000 0.893 476 V CB 0.822 32.613 31.823 -0.054 0.000 0.999 476 V HN 1.408 nan 8.190 nan 0.000 0.426 477 C N 3.288 122.453 119.300 -0.225 0.000 3.213 477 C HA 0.994 5.453 4.460 -0.002 0.000 0.319 477 C C -0.695 174.037 174.990 -0.430 0.000 1.386 477 C CA -0.944 57.754 59.018 -0.533 0.000 1.494 477 C CB 2.093 29.147 27.740 -1.144 0.000 1.905 477 C HN 1.081 nan 8.230 nan 0.000 0.456 478 R N 1.039 121.230 120.500 -0.515 0.000 2.522 478 R HA 0.599 4.938 4.340 -0.002 0.000 0.273 478 R C -1.528 174.728 176.300 -0.073 0.000 1.133 478 R CA -0.561 55.359 56.100 -0.299 0.000 0.969 478 R CB 1.088 31.117 30.300 -0.452 0.000 1.235 478 R HN 0.931 nan 8.270 nan 0.000 0.433 479 L N 5.128 126.388 121.223 0.061 0.000 2.464 479 L HA 0.390 4.729 4.340 -0.002 0.000 0.264 479 L C -1.548 175.369 176.870 0.078 0.000 1.199 479 L CA -1.543 53.402 54.840 0.176 0.000 0.818 479 L CB 0.364 42.504 42.059 0.135 0.000 1.102 479 L HN 0.523 nan 8.230 nan 0.000 0.473 480 P HA 0.322 nan 4.420 nan 0.000 0.276 480 P C -0.140 177.175 177.300 0.025 0.000 1.261 480 P CA 0.101 63.228 63.100 0.045 0.000 0.800 480 P CB 1.119 32.848 31.700 0.047 0.000 1.066 481 G N 0.432 109.242 108.800 0.017 0.000 2.661 481 G HA2 -0.034 3.925 3.960 -0.002 0.000 0.685 481 G HA3 -0.034 3.925 3.960 -0.002 0.000 0.685 481 G C -2.924 171.981 174.900 0.008 0.000 1.298 481 G CA -0.651 44.456 45.100 0.013 0.000 0.855 481 G HN 0.679 nan 8.290 nan 0.000 0.560 482 P HA 0.486 nan 4.420 nan 0.000 0.276 482 P C 1.023 178.329 177.300 0.009 0.000 1.252 482 P CA 1.246 64.351 63.100 0.009 0.000 0.802 482 P CB 0.771 32.478 31.700 0.011 0.000 1.035 483 G N 0.332 109.138 108.800 0.010 0.000 2.179 483 G HA2 -0.198 3.760 3.960 -0.002 0.000 0.257 483 G HA3 -0.198 3.760 3.960 -0.002 0.000 0.257 483 G C 0.205 175.110 174.900 0.009 0.000 1.010 483 G CA -0.133 44.975 45.100 0.013 0.000 0.736 483 G HN 0.604 nan 8.290 nan 0.000 0.513 484 R N -0.294 120.203 120.500 -0.004 0.000 2.474 484 R HA 0.643 4.982 4.340 -0.002 0.000 0.295 484 R C 0.407 176.683 176.300 -0.039 0.000 0.980 484 R CA -0.653 55.435 56.100 -0.021 0.000 0.934 484 R CB 1.003 31.281 30.300 -0.037 0.000 1.101 484 R HN 0.215 nan 8.270 nan 0.000 0.469 485 R N 0.916 121.397 120.500 -0.032 0.000 2.828 485 R HA 0.362 4.700 4.340 -0.002 0.000 0.264 485 R C -0.339 175.916 176.300 -0.075 0.000 1.022 485 R CA -1.090 55.008 56.100 -0.004 0.000 1.021 485 R CB 0.521 30.855 30.300 0.056 0.000 1.163 485 R HN 0.564 nan 8.270 nan 0.000 0.494 486 H N 1.106 120.166 119.070 -0.018 0.000 2.722 486 H HA 0.268 4.823 4.556 -0.001 0.000 0.328 486 H C 0.118 175.415 175.328 -0.052 0.000 1.067 486 H CA 0.335 56.324 56.048 -0.100 0.000 1.447 486 H CB 0.619 30.213 29.762 -0.279 0.000 1.469 486 H HN -0.063 nan 8.280 nan 0.000 0.544 487 R N 2.575 123.077 120.500 0.003 0.000 2.740 487 R HA 0.410 4.749 4.340 -0.002 0.000 0.282 487 R C -0.164 176.086 176.300 -0.083 0.000 0.969 487 R CA -0.982 55.110 56.100 -0.013 0.000 0.918 487 R CB 1.592 31.874 30.300 -0.029 0.000 1.175 487 R HN 0.657 nan 8.270 nan 0.000 0.464 488 R N 1.250 121.655 120.500 -0.159 0.000 2.389 488 R HA 0.286 4.624 4.340 -0.002 0.000 0.295 488 R C -0.301 175.914 176.300 -0.141 0.000 1.075 488 R CA -0.513 55.417 56.100 -0.283 0.000 1.005 488 R CB 0.489 30.523 30.300 -0.444 0.000 0.987 488 R HN 0.198 nan 8.270 nan 0.000 0.452 489 L N 3.066 124.231 121.223 -0.095 0.000 2.376 489 L HA 0.405 4.744 4.340 -0.002 0.000 0.275 489 L C -1.527 175.403 176.870 0.100 0.000 0.987 489 L CA -0.453 54.413 54.840 0.042 0.000 0.828 489 L CB 1.876 44.012 42.059 0.127 0.000 1.249 489 L HN 0.479 nan 8.230 nan 0.000 0.409 490 D N 6.548 127.041 120.400 0.155 0.000 2.481 490 D HA 0.524 5.163 4.640 -0.002 0.000 0.246 490 D C -0.560 176.009 176.300 0.448 0.000 1.109 490 D CA 0.259 54.420 54.000 0.268 0.000 0.845 490 D CB 1.967 42.929 40.800 0.271 0.000 1.160 490 D HN 0.435 nan 8.370 nan 0.000 0.534 491 I N 2.709 123.580 120.570 0.501 0.000 2.474 491 I HA 0.480 4.648 4.170 -0.002 0.000 0.294 491 I C 0.058 176.470 176.117 0.491 0.000 1.005 491 I CA -1.085 60.523 61.300 0.513 0.000 1.113 491 I CB 1.859 40.169 38.000 0.517 0.000 1.289 491 I HN 0.240 nan 8.210 nan 0.000 0.436 492 I N 3.582 124.342 120.570 0.317 0.000 2.608 492 I HA 0.706 4.875 4.170 -0.002 0.000 0.295 492 I C -1.229 174.975 176.117 0.145 0.000 1.049 492 I CA -0.916 60.506 61.300 0.204 0.000 1.063 492 I CB 2.155 40.046 38.000 -0.182 0.000 1.248 492 I HN 0.151 nan 8.210 nan 0.000 0.424 493 V N 6.118 126.123 119.914 0.152 0.000 2.448 493 V HA 0.640 4.758 4.120 -0.002 0.000 0.295 493 V C 0.044 176.231 176.094 0.155 0.000 1.025 493 V CA -0.521 61.796 62.300 0.029 0.000 0.859 493 V CB 1.657 33.338 31.823 -0.236 0.000 0.988 493 V HN 0.703 nan 8.190 nan 0.000 0.431 494 V N 3.546 123.541 119.914 0.135 0.000 2.962 494 V HA 0.803 4.921 4.120 -0.002 0.000 0.313 494 V C -2.764 173.306 176.094 -0.040 0.000 1.099 494 V CA -2.606 59.769 62.300 0.126 0.000 0.971 494 V CB 2.449 34.339 31.823 0.112 0.000 1.028 494 V HN 0.646 nan 8.190 nan 0.000 0.430 495 P HA 0.110 nan 4.420 nan 0.000 0.275 495 P C -0.118 177.091 177.300 -0.150 0.000 1.228 495 P CA 0.104 62.886 63.100 -0.529 0.000 0.786 495 P CB 0.784 32.441 31.700 -0.072 0.000 0.927 496 Y N 2.810 122.943 120.300 -0.279 0.000 2.256 496 Y HA -0.253 4.296 4.550 -0.002 0.000 0.288 496 Y C 2.562 178.484 175.900 0.037 0.000 1.155 496 Y CA 2.591 60.637 58.100 -0.091 0.000 1.203 496 Y CB -0.855 37.552 38.460 -0.089 0.000 0.980 496 Y HN 0.411 nan 8.280 nan 0.000 0.530 497 S N -0.894 114.832 115.700 0.042 0.000 2.442 497 S HA -0.167 4.302 4.470 -0.002 0.000 0.236 497 S C 1.387 175.985 174.600 -0.003 0.000 1.007 497 S CA 1.476 59.679 58.200 0.005 0.000 0.965 497 S CB -0.361 62.868 63.200 0.049 0.000 0.773 497 S HN 0.656 nan 8.310 nan 0.000 0.504 498 E N -0.387 119.830 120.200 0.028 0.000 2.501 498 E HA 0.246 4.594 4.350 -0.002 0.000 0.201 498 E C 0.827 177.466 176.600 0.065 0.000 1.016 498 E CA -0.388 56.042 56.400 0.050 0.000 0.920 498 E CB -0.071 29.687 29.700 0.097 0.000 1.023 498 E HN 0.485 nan 8.360 nan 0.000 0.474 499 F N 2.469 122.334 119.950 -0.141 0.000 2.063 499 F HA -0.309 4.217 4.527 -0.002 0.000 0.298 499 F C 2.167 177.932 175.800 -0.058 0.000 1.109 499 F CA 1.904 59.829 58.000 -0.126 0.000 1.212 499 F CB -0.541 38.278 39.000 -0.301 0.000 0.973 499 F HN 0.044 nan 8.300 nan 0.000 0.480 500 A N -0.670 122.008 122.820 -0.237 0.000 1.877 500 A HA -0.226 4.093 4.320 -0.002 0.000 0.216 500 A C 2.444 179.937 177.584 -0.152 0.000 1.186 500 A CA 1.860 53.731 52.037 -0.276 0.000 0.620 500 A CB -1.649 17.281 19.000 -0.117 0.000 0.822 500 A HN 0.571 nan 8.150 nan 0.000 0.443 501 C N -1.095 118.162 119.300 -0.072 0.000 2.425 501 C HA 0.087 4.546 4.460 -0.002 0.000 0.277 501 C C 3.309 178.302 174.990 0.004 0.000 1.280 501 C CA 0.734 59.734 59.018 -0.030 0.000 1.744 501 C CB -1.316 26.411 27.740 -0.021 0.000 1.989 501 C HN 0.696 nan 8.230 nan 0.000 0.491 502 A N -0.073 122.743 122.820 -0.006 0.000 1.930 502 A HA -0.090 4.229 4.320 -0.002 0.000 0.217 502 A C 2.016 179.676 177.584 0.127 0.000 1.175 502 A CA 1.408 53.486 52.037 0.068 0.000 0.627 502 A CB -0.570 18.465 19.000 0.058 0.000 0.815 502 A HN 0.483 nan 8.150 nan 0.000 0.443 503 L N -0.707 120.488 121.223 -0.047 0.000 2.027 503 L HA -0.083 4.256 4.340 -0.002 0.000 0.206 503 L C 2.254 179.141 176.870 0.029 0.000 1.074 503 L CA 1.932 56.735 54.840 -0.062 0.000 0.745 503 L CB -0.594 41.226 42.059 -0.399 0.000 0.898 503 L HN 0.359 nan 8.230 nan 0.000 0.433 504 L N -1.249 119.990 121.223 0.026 0.000 2.012 504 L HA -0.253 4.085 4.340 -0.002 0.000 0.210 504 L C 2.446 179.397 176.870 0.134 0.000 1.073 504 L CA 2.195 57.089 54.840 0.090 0.000 0.748 504 L CB -1.019 41.083 42.059 0.072 0.000 0.891 504 L HN 0.525 nan 8.230 nan 0.000 0.431 505 Y N -1.003 119.322 120.300 0.042 0.000 2.114 505 Y HA -0.299 4.249 4.550 -0.003 0.000 0.284 505 Y C 2.215 178.226 175.900 0.186 0.000 1.143 505 Y CA 1.909 60.049 58.100 0.068 0.000 1.135 505 Y CB -0.878 37.582 38.460 0.000 0.000 0.980 505 Y HN 0.203 nan 8.280 nan 0.000 0.499 506 F N 0.878 120.586 119.950 -0.403 0.000 2.451 506 F HA -0.071 4.454 4.527 -0.003 0.000 0.299 506 F C 2.161 177.805 175.800 -0.260 0.000 1.101 506 F CA 1.527 59.238 58.000 -0.482 0.000 1.436 506 F CB -0.808 38.112 39.000 -0.134 0.000 1.074 506 F HN 0.124 nan 8.300 nan 0.000 0.553 507 T N -0.709 113.818 114.554 -0.044 0.000 3.035 507 T HA 0.273 4.622 4.350 -0.002 0.000 0.259 507 T C 1.341 175.967 174.700 -0.122 0.000 1.078 507 T CA 0.738 62.784 62.100 -0.090 0.000 1.132 507 T CB -0.661 68.178 68.868 -0.048 0.000 0.900 507 T HN 0.462 nan 8.240 nan 0.000 0.480 508 G N 1.822 110.574 108.800 -0.082 0.000 2.575 508 G HA2 -0.284 3.674 3.960 -0.002 0.000 0.267 508 G HA3 -0.284 3.674 3.960 -0.002 0.000 0.267 508 G C 0.401 175.230 174.900 -0.118 0.000 1.264 508 G CA 0.008 45.086 45.100 -0.037 0.000 0.935 508 G HN 0.992 nan 8.290 nan 0.000 0.568 509 S N -0.046 115.595 115.700 -0.098 0.000 2.617 509 S HA 0.574 5.042 4.470 -0.002 0.000 0.255 509 S C 1.960 176.604 174.600 0.072 0.000 1.318 509 S CA 0.861 59.072 58.200 0.018 0.000 0.978 509 S CB 1.022 64.284 63.200 0.103 0.000 0.961 509 S HN 2.327 nan 8.310 nan 0.000 0.582 510 A N 0.346 123.183 122.820 0.029 0.000 1.902 510 A HA -0.117 4.202 4.320 -0.002 0.000 0.217 510 A C 2.183 179.762 177.584 -0.009 0.000 1.181 510 A CA 1.552 53.575 52.037 -0.024 0.000 0.623 510 A CB -1.425 17.507 19.000 -0.113 0.000 0.818 510 A HN 0.950 nan 8.150 nan 0.000 0.443 511 H N -2.213 116.958 119.070 0.167 0.000 2.423 511 H HA -0.070 4.484 4.556 -0.003 0.000 0.297 511 H C 1.883 177.333 175.328 0.203 0.000 1.075 511 H CA 1.470 57.659 56.048 0.235 0.000 1.342 511 H CB -0.393 29.576 29.762 0.343 0.000 1.395 511 H HN 0.655 nan 8.280 nan 0.000 0.530 512 F N 2.183 122.109 119.950 -0.041 0.000 2.146 512 F HA -0.187 4.339 4.527 -0.002 0.000 0.298 512 F C 1.994 177.589 175.800 -0.342 0.000 1.096 512 F CA 1.009 58.632 58.000 -0.629 0.000 1.275 512 F CB -0.034 38.466 39.000 -0.833 0.000 1.008 512 F HN -0.031 nan 8.300 nan 0.000 0.480 513 N N 0.898 119.517 118.700 -0.136 0.000 2.084 513 N HA -0.161 4.578 4.740 -0.002 0.000 0.190 513 N C 1.885 177.294 175.510 -0.168 0.000 1.030 513 N CA 1.636 54.589 53.050 -0.163 0.000 0.849 513 N CB -0.498 38.013 38.487 0.040 0.000 1.012 513 N HN 0.368 nan 8.380 nan 0.000 0.423 514 R N 0.273 120.742 120.500 -0.052 0.000 2.096 514 R HA 0.057 4.396 4.340 -0.002 0.000 0.235 514 R C 2.262 178.550 176.300 -0.020 0.000 1.127 514 R CA 1.254 57.357 56.100 0.005 0.000 0.968 514 R CB -0.222 30.136 30.300 0.097 0.000 0.861 514 R HN 0.136 nan 8.270 nan 0.000 0.440 515 S N 0.935 116.615 115.700 -0.035 0.000 2.368 515 S HA -0.125 4.344 4.470 -0.002 0.000 0.224 515 S C 1.847 176.347 174.600 -0.166 0.000 1.029 515 S CA 1.141 59.337 58.200 -0.007 0.000 0.988 515 S CB -0.087 63.245 63.200 0.221 0.000 0.838 515 S HN 0.290 nan 8.310 nan 0.000 0.462 516 M N 1.383 120.740 119.600 -0.406 0.000 2.132 516 M HA -0.077 4.402 4.480 -0.002 0.000 0.263 516 M C 2.053 178.201 176.300 -0.255 0.000 1.065 516 M CA 1.390 56.425 55.300 -0.441 0.000 1.122 516 M CB -0.052 32.098 32.600 -0.751 0.000 1.365 516 M HN 0.110 nan 8.290 nan 0.000 0.411 517 R N -0.021 120.361 120.500 -0.196 0.000 2.092 517 R HA -0.048 4.291 4.340 -0.002 0.000 0.231 517 R C 2.266 178.520 176.300 -0.077 0.000 1.119 517 R CA 1.328 57.358 56.100 -0.116 0.000 0.970 517 R CB -0.570 29.686 30.300 -0.075 0.000 0.864 517 R HN 0.484 nan 8.270 nan 0.000 0.440 518 A N 1.246 124.029 122.820 -0.062 0.000 1.930 518 A HA -0.138 4.180 4.320 -0.002 0.000 0.217 518 A C 2.070 179.629 177.584 -0.041 0.000 1.175 518 A CA 0.932 52.949 52.037 -0.035 0.000 0.627 518 A CB -0.346 18.648 19.000 -0.010 0.000 0.815 518 A HN 0.222 nan 8.150 nan 0.000 0.443 519 L N -0.207 120.980 121.223 -0.060 0.000 2.027 519 L HA -0.025 4.314 4.340 -0.002 0.000 0.206 519 L C 2.677 179.515 176.870 -0.053 0.000 1.074 519 L CA 2.149 56.958 54.840 -0.052 0.000 0.745 519 L CB -0.790 41.230 42.059 -0.065 0.000 0.898 519 L HN 0.326 nan 8.230 nan 0.000 0.433 520 A N -0.547 122.229 122.820 -0.073 0.000 1.940 520 A HA -0.304 4.015 4.320 -0.002 0.000 0.219 520 A C 2.461 180.020 177.584 -0.042 0.000 1.176 520 A CA 2.137 54.136 52.037 -0.062 0.000 0.631 520 A CB -0.682 18.272 19.000 -0.077 0.000 0.814 520 A HN 0.529 nan 8.150 nan 0.000 0.446 521 K N -0.352 120.025 120.400 -0.039 0.000 2.097 521 K HA -0.152 4.167 4.320 -0.002 0.000 0.206 521 K C 2.056 178.641 176.600 -0.024 0.000 1.049 521 K CA 1.903 58.173 56.287 -0.028 0.000 0.933 521 K CB -0.352 32.133 32.500 -0.025 0.000 0.717 521 K HN 0.636 nan 8.250 nan 0.000 0.442 522 T N -1.365 113.174 114.554 -0.025 0.000 2.977 522 T HA -0.064 4.285 4.350 -0.002 0.000 0.271 522 T C 1.200 175.890 174.700 -0.018 0.000 1.105 522 T CA 0.980 63.068 62.100 -0.021 0.000 1.116 522 T CB -0.086 68.770 68.868 -0.019 0.000 0.878 522 T HN 0.216 nan 8.240 nan 0.000 0.509 523 K N 0.647 121.035 120.400 -0.019 0.000 2.437 523 K HA 0.423 4.741 4.320 -0.002 0.000 0.205 523 K C 1.330 177.921 176.600 -0.015 0.000 1.026 523 K CA 0.160 56.438 56.287 -0.015 0.000 1.153 523 K CB 0.273 32.764 32.500 -0.016 0.000 0.863 523 K HN 0.427 nan 8.250 nan 0.000 0.502 524 G N 1.638 110.428 108.800 -0.016 0.000 2.155 524 G HA2 -0.305 3.653 3.960 -0.002 0.000 0.257 524 G HA3 -0.305 3.653 3.960 -0.002 0.000 0.257 524 G C 0.139 175.030 174.900 -0.015 0.000 0.983 524 G CA 0.538 45.629 45.100 -0.015 0.000 0.676 524 G HN 0.209 nan 8.290 nan 0.000 0.528 525 M N -0.137 119.452 119.600 -0.019 0.000 2.823 525 M HA 0.692 5.170 4.480 -0.002 0.000 0.282 525 M C 0.549 176.835 176.300 -0.023 0.000 1.177 525 M CA -0.272 55.016 55.300 -0.021 0.000 0.871 525 M CB 2.133 34.718 32.600 -0.025 0.000 1.595 525 M HN 0.608 nan 8.290 nan 0.000 0.524 526 S N 0.933 116.618 115.700 -0.024 0.000 2.572 526 S HA 0.743 5.212 4.470 -0.002 0.000 0.274 526 S C -1.603 172.978 174.600 -0.031 0.000 1.150 526 S CA -0.890 57.295 58.200 -0.025 0.000 0.944 526 S CB 1.778 64.969 63.200 -0.015 0.000 1.071 526 S HN 0.615 nan 8.310 nan 0.000 0.479 527 L N 3.034 124.232 121.223 -0.042 0.000 2.385 527 L HA 0.912 5.250 4.340 -0.002 0.000 0.273 527 L C -0.356 176.484 176.870 -0.049 0.000 0.990 527 L CA 0.330 55.138 54.840 -0.053 0.000 0.821 527 L CB 1.883 43.889 42.059 -0.087 0.000 1.279 527 L HN 1.170 nan 8.230 nan 0.000 0.412 528 S N 2.339 118.011 115.700 -0.047 0.000 2.776 528 S HA 0.470 4.938 4.470 -0.002 0.000 0.292 528 S C 0.350 174.878 174.600 -0.120 0.000 1.187 528 S CA -0.131 58.022 58.200 -0.078 0.000 0.834 528 S CB 1.035 64.206 63.200 -0.048 0.000 1.199 528 S HN 0.682 nan 8.310 nan 0.000 0.514 529 E N 0.383 120.408 120.200 -0.293 0.000 2.409 529 E HA -0.161 4.188 4.350 -0.002 0.000 0.198 529 E C 0.880 177.299 176.600 -0.303 0.000 1.024 529 E CA 1.099 57.273 56.400 -0.376 0.000 0.861 529 E CB -0.489 28.671 29.700 -0.899 0.000 0.788 529 E HN 0.733 nan 8.360 nan 0.000 0.521 530 H N 1.018 120.024 119.070 -0.107 0.000 2.418 530 H HA 0.458 5.012 4.556 -0.003 0.000 0.300 530 H C 1.044 176.349 175.328 -0.038 0.000 1.041 530 H CA 1.150 57.162 56.048 -0.059 0.000 1.364 530 H CB 0.776 30.506 29.762 -0.053 0.000 1.439 530 H HN 0.298 nan 8.280 nan 0.000 0.540 531 A N 0.188 123.056 122.820 0.079 0.000 2.490 531 A HA 0.394 4.712 4.320 -0.002 0.000 0.292 531 A C -2.032 175.555 177.584 0.005 0.000 1.047 531 A CA -0.687 51.370 52.037 0.034 0.000 0.632 531 A CB 0.612 19.637 19.000 0.040 0.000 1.323 531 A HN 0.074 nan 8.150 nan 0.000 0.448 532 L N 0.853 122.072 121.223 -0.006 0.000 2.305 532 L HA 0.816 5.155 4.340 -0.002 0.000 0.284 532 L C -0.414 176.450 176.870 -0.010 0.000 1.013 532 L CA 0.253 55.082 54.840 -0.018 0.000 0.819 532 L CB 1.567 43.609 42.059 -0.028 0.000 1.227 532 L HN 0.630 nan 8.230 nan 0.000 0.417 533 S N 2.389 118.082 115.700 -0.012 0.000 2.536 533 S HA 0.687 5.155 4.470 -0.002 0.000 0.298 533 S C -0.532 174.061 174.600 -0.011 0.000 1.083 533 S CA -0.523 57.672 58.200 -0.008 0.000 0.995 533 S CB 1.851 65.047 63.200 -0.006 0.000 1.058 533 S HN 0.748 nan 8.310 nan 0.000 0.488 534 T N 0.716 115.266 114.554 -0.007 0.000 2.918 534 T HA 0.586 4.935 4.350 -0.002 0.000 0.286 534 T C 0.259 174.955 174.700 -0.007 0.000 1.026 534 T CA 0.318 62.413 62.100 -0.008 0.000 1.031 534 T CB 0.809 69.674 68.868 -0.005 0.000 1.046 534 T HN 1.520 nan 8.240 nan 0.000 0.479 535 A N 1.693 124.508 122.820 -0.008 0.000 2.791 535 A HA -0.090 4.229 4.320 -0.002 0.000 0.292 535 A C 0.608 178.187 177.584 -0.008 0.000 1.487 535 A CA 0.838 52.870 52.037 -0.008 0.000 0.760 535 A CB -2.943 16.054 19.000 -0.006 0.000 1.031 535 A HN 1.797 nan 8.150 nan 0.000 0.503 536 V N -2.731 117.178 119.914 -0.009 0.000 3.185 536 V HA 0.634 4.753 4.120 -0.002 0.000 0.305 536 V C 0.830 176.919 176.094 -0.009 0.000 1.090 536 V CA -0.200 62.095 62.300 -0.008 0.000 1.107 536 V CB 1.493 33.310 31.823 -0.009 0.000 1.061 536 V HN 0.902 nan 8.190 nan 0.000 0.480 537 V N 4.315 124.224 119.914 -0.008 0.000 2.394 537 V HA 0.567 4.686 4.120 -0.002 0.000 0.282 537 V C 0.402 176.491 176.094 -0.007 0.000 1.031 537 V CA -0.421 61.874 62.300 -0.008 0.000 0.881 537 V CB 0.787 32.605 31.823 -0.008 0.000 0.982 537 V HN 0.990 nan 8.190 nan 0.000 0.451 538 R N 2.896 123.391 120.500 -0.010 0.000 2.803 538 R HA 0.510 4.849 4.340 -0.002 0.000 0.276 538 R C -0.436 175.855 176.300 -0.015 0.000 0.978 538 R CA -0.884 55.211 56.100 -0.008 0.000 0.939 538 R CB 1.757 32.052 30.300 -0.008 0.000 1.179 538 R HN 0.863 nan 8.270 nan 0.000 0.472 539 N N -1.064 117.631 118.700 -0.009 0.000 2.431 539 N HA -0.006 4.733 4.740 -0.002 0.000 0.289 539 N C 0.825 176.291 175.510 -0.072 0.000 1.277 539 N CA -0.375 52.658 53.050 -0.029 0.000 0.972 539 N CB -0.122 38.365 38.487 0.000 0.000 1.143 539 N HN 0.585 nan 8.380 nan 0.000 0.578 540 T N -4.681 109.776 114.554 -0.161 0.000 3.098 540 T HA -0.083 4.266 4.350 -0.002 0.000 0.266 540 T C 0.421 174.905 174.700 -0.359 0.000 1.145 540 T CA 0.930 62.867 62.100 -0.273 0.000 1.092 540 T CB -0.561 68.087 68.868 -0.366 0.000 0.908 540 T HN 0.514 nan 8.240 nan 0.000 0.526 541 H N 0.060 119.118 119.070 -0.020 0.000 2.594 541 H HA 0.398 4.953 4.556 -0.000 0.000 0.279 541 H C 1.950 177.261 175.328 -0.029 0.000 1.042 541 H CA 0.076 56.109 56.048 -0.026 0.000 1.177 541 H CB 0.542 30.292 29.762 -0.020 0.000 1.524 541 H HN 0.563 nan 8.280 nan 0.000 0.537 542 G N 0.403 109.233 108.800 0.049 0.000 2.176 542 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.253 542 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.253 542 G C 0.786 175.702 174.900 0.028 0.000 0.979 542 G CA 0.047 45.161 45.100 0.023 0.000 0.641 542 G HN 0.715 nan 8.290 nan 0.000 0.530 543 C N 1.528 120.857 119.300 0.049 0.000 2.514 543 C HA 0.776 5.234 4.460 -0.002 0.000 0.392 543 C C 0.938 175.942 174.990 0.022 0.000 1.294 543 C CA 0.160 59.201 59.018 0.038 0.000 1.957 543 C CB 0.141 27.913 27.740 0.053 0.000 2.541 543 C HN 0.655 nan 8.230 nan 0.000 0.569 544 K N 3.129 123.537 120.400 0.014 0.000 2.379 544 K HA 0.389 4.708 4.320 -0.002 0.000 0.284 544 K C 0.760 177.364 176.600 0.008 0.000 1.044 544 K CA 0.536 56.827 56.287 0.007 0.000 0.974 544 K CB 0.531 33.033 32.500 0.003 0.000 0.962 544 K HN 1.024 nan 8.250 nan 0.000 0.474 545 V N 0.585 120.502 119.914 0.005 0.000 3.398 545 V HA 0.442 4.561 4.120 -0.002 0.000 0.298 545 V C 0.287 176.381 176.094 -0.000 0.000 1.496 545 V CA 0.154 62.457 62.300 0.005 0.000 1.044 545 V CB 0.538 32.366 31.823 0.007 0.000 0.880 545 V HN 0.660 nan 8.190 nan 0.000 0.443 546 G N 1.284 110.083 108.800 -0.003 0.000 2.667 546 G HA2 0.703 4.662 3.960 -0.002 0.000 0.298 546 G HA3 0.703 4.662 3.960 -0.002 0.000 0.298 546 G C -3.431 171.466 174.900 -0.006 0.000 1.377 546 G CA -1.504 43.593 45.100 -0.005 0.000 0.964 546 G HN 0.064 nan 8.290 nan 0.000 0.493 547 P HA 0.325 nan 4.420 nan 0.000 0.278 547 P C 0.414 177.710 177.300 -0.007 0.000 1.238 547 P CA 0.105 63.200 63.100 -0.008 0.000 0.794 547 P CB 2.270 33.964 31.700 -0.009 0.000 0.955 548 G N 2.924 111.720 108.800 -0.007 0.000 3.019 548 G HA2 0.436 4.395 3.960 -0.002 0.000 0.152 548 G HA3 0.436 4.395 3.960 -0.002 0.000 0.152 548 G C -0.587 174.311 174.900 -0.004 0.000 1.320 548 G CA -0.732 44.364 45.100 -0.006 0.000 1.013 548 G HN 0.418 nan 8.290 nan 0.000 0.593 549 R N -0.413 120.085 120.500 -0.003 0.000 2.437 549 R HA 0.454 4.793 4.340 -0.002 0.000 0.310 549 R C -1.139 175.161 176.300 -0.000 0.000 0.955 549 R CA -0.586 55.514 56.100 -0.001 0.000 0.851 549 R CB 2.311 32.611 30.300 0.000 0.000 1.161 549 R HN 0.203 nan 8.270 nan 0.000 0.446 550 V N 5.596 125.511 119.914 0.001 0.000 2.479 550 V HA 0.061 4.180 4.120 -0.002 0.000 0.281 550 V C 0.691 176.788 176.094 0.005 0.000 1.031 550 V CA 0.101 62.403 62.300 0.003 0.000 1.038 550 V CB 0.288 32.115 31.823 0.006 0.000 0.981 550 V HN 0.549 nan 8.190 nan 0.000 0.478 551 L N 7.314 128.539 121.223 0.004 0.000 2.418 551 L HA 0.375 4.713 4.340 -0.002 0.000 0.265 551 L C -2.093 174.781 176.870 0.008 0.000 1.143 551 L CA -1.720 53.124 54.840 0.005 0.000 0.809 551 L CB 0.884 42.945 42.059 0.003 0.000 1.124 551 L HN 0.439 nan 8.230 nan 0.000 0.456 552 P HA 0.091 nan 4.420 nan 0.000 0.276 552 P C -0.665 176.642 177.300 0.012 0.000 1.264 552 P CA -0.126 62.982 63.100 0.013 0.000 0.769 552 P CB 0.460 32.170 31.700 0.016 0.000 0.840 553 T N 0.614 115.172 114.554 0.007 0.000 3.410 553 T HA 0.278 4.627 4.350 -0.002 0.000 0.328 553 T C -1.720 172.976 174.700 -0.006 0.000 1.567 553 T CA -1.780 60.324 62.100 0.006 0.000 1.626 553 T CB 0.765 69.634 68.868 0.002 0.000 0.939 553 T HN 0.141 nan 8.240 nan 0.000 0.656 554 P HA 0.013 nan 4.420 nan 0.000 0.223 554 P C 0.599 177.896 177.300 -0.005 0.000 1.151 554 P CA 0.928 64.022 63.100 -0.012 0.000 0.787 554 P CB 0.081 31.788 31.700 0.012 0.000 0.788 555 T N -4.963 109.593 114.554 0.004 0.000 2.864 555 T HA 0.314 4.662 4.350 -0.002 0.000 0.299 555 T C 0.865 175.591 174.700 0.044 0.000 1.166 555 T CA -0.751 61.352 62.100 0.005 0.000 1.007 555 T CB 2.088 70.957 68.868 0.002 0.000 1.219 555 T HN -0.193 nan 8.240 nan 0.000 0.506 556 E N 0.398 120.645 120.200 0.079 0.000 2.118 556 E HA -0.158 4.191 4.350 -0.002 0.000 0.195 556 E C 1.830 178.696 176.600 0.443 0.000 0.992 556 E CA 1.225 57.779 56.400 0.257 0.000 0.804 556 E CB -0.082 29.841 29.700 0.372 0.000 0.741 556 E HN 0.602 nan 8.360 nan 0.000 0.458 557 K N 0.705 121.245 120.400 0.235 0.000 2.103 557 K HA -0.177 4.142 4.320 -0.002 0.000 0.207 557 K C 1.768 178.508 176.600 0.234 0.000 1.048 557 K CA 1.367 57.764 56.287 0.184 0.000 0.930 557 K CB -0.044 32.356 32.500 -0.167 0.000 0.716 557 K HN 0.145 nan 8.250 nan 0.000 0.444 558 D N 0.455 120.938 120.400 0.139 0.000 2.117 558 D HA -0.136 4.503 4.640 -0.002 0.000 0.197 558 D C 1.980 178.350 176.300 0.118 0.000 0.987 558 D CA 1.120 55.181 54.000 0.101 0.000 0.829 558 D CB -0.064 40.769 40.800 0.055 0.000 0.961 558 D HN -0.022 nan 8.370 nan 0.000 0.460 559 V N 0.804 120.794 119.914 0.127 0.000 2.343 559 V HA -0.232 3.887 4.120 -0.002 0.000 0.247 559 V C 2.213 178.322 176.094 0.025 0.000 1.051 559 V CA 1.339 63.659 62.300 0.033 0.000 1.036 559 V CB -0.646 31.148 31.823 -0.048 0.000 0.654 559 V HN 0.052 nan 8.190 nan 0.000 0.451 560 F N 0.282 120.288 119.950 0.093 0.000 2.102 560 F HA -0.121 4.405 4.527 -0.002 0.000 0.298 560 F C 2.645 178.490 175.800 0.074 0.000 1.105 560 F CA 2.071 60.131 58.000 0.099 0.000 1.239 560 F CB -0.513 38.597 39.000 0.183 0.000 0.991 560 F HN -0.048 nan 8.300 nan 0.000 0.474 561 R N 0.817 121.482 120.500 0.276 0.000 2.080 561 R HA -0.183 4.155 4.340 -0.002 0.000 0.236 561 R C 2.108 178.467 176.300 0.098 0.000 1.137 561 R CA 1.650 57.845 56.100 0.158 0.000 0.943 561 R CB -0.668 29.701 30.300 0.116 0.000 0.846 561 R HN 0.302 nan 8.270 nan 0.000 0.431 562 L N 0.676 121.943 121.223 0.073 0.000 2.353 562 L HA -0.134 4.205 4.340 -0.002 0.000 0.220 562 L C 1.813 178.696 176.870 0.023 0.000 1.133 562 L CA 0.736 55.599 54.840 0.037 0.000 0.798 562 L CB -0.088 41.984 42.059 0.021 0.000 0.922 562 L HN 0.305 nan 8.230 nan 0.000 0.445 563 L N -0.599 120.638 121.223 0.024 0.000 2.607 563 L HA 0.225 4.564 4.340 -0.002 0.000 0.228 563 L C 1.263 178.152 176.870 0.031 0.000 1.123 563 L CA 0.199 55.039 54.840 0.000 0.000 0.890 563 L CB -0.140 41.885 42.059 -0.055 0.000 1.103 563 L HN 0.390 nan 8.230 nan 0.000 0.468 564 G N 1.258 110.093 108.800 0.060 0.000 2.221 564 G HA2 -0.276 3.682 3.960 -0.002 0.000 0.265 564 G HA3 -0.276 3.682 3.960 -0.002 0.000 0.265 564 G C -0.136 174.821 174.900 0.095 0.000 1.041 564 G CA 0.117 45.258 45.100 0.068 0.000 0.807 564 G HN 0.261 nan 8.290 nan 0.000 0.502 565 L N -0.386 120.926 121.223 0.148 0.000 2.346 565 L HA 0.533 4.872 4.340 -0.002 0.000 0.274 565 L C -2.110 174.916 176.870 0.261 0.000 1.007 565 L CA -2.495 52.472 54.840 0.211 0.000 0.818 565 L CB 2.252 44.472 42.059 0.270 0.000 1.284 565 L HN -0.127 nan 8.230 nan 0.000 0.424 566 P HA 0.067 nan 4.420 nan 0.000 0.276 566 P C -1.055 176.284 177.300 0.065 0.000 1.230 566 P CA -0.170 63.010 63.100 0.133 0.000 0.776 566 P CB 0.326 32.083 31.700 0.095 0.000 0.888 567 Y N 3.677 123.863 120.300 -0.190 0.000 2.652 567 Y HA 0.088 4.637 4.550 -0.002 0.000 0.344 567 Y C 0.466 176.038 175.900 -0.547 0.000 1.254 567 Y CA 0.478 58.189 58.100 -0.649 0.000 1.480 567 Y CB 0.572 38.768 38.460 -0.440 0.000 1.345 567 Y HN 0.295 nan 8.280 nan 0.000 0.617 568 R N 4.155 123.587 120.500 -1.781 0.000 2.538 568 R HA 0.195 4.534 4.340 -0.002 0.000 0.292 568 R C -0.989 174.627 176.300 -1.140 0.000 1.008 568 R CA -1.046 54.474 56.100 -0.968 0.000 0.896 568 R CB 1.533 31.579 30.300 -0.423 0.000 1.187 568 R HN 0.633 nan 8.270 nan 0.000 0.440 569 E N 2.792 122.655 120.200 -0.562 0.000 2.422 569 E HA -0.012 4.336 4.350 -0.002 0.000 0.260 569 E C -1.676 174.740 176.600 -0.306 0.000 1.108 569 E CA -1.741 54.484 56.400 -0.290 0.000 0.943 569 E CB 0.407 30.050 29.700 -0.095 0.000 0.961 569 E HN 0.296 nan 8.360 nan 0.000 0.443 570 P HA -0.202 nan 4.420 nan 0.000 0.216 570 P C 1.004 178.175 177.300 -0.216 0.000 1.153 570 P CA 2.319 65.288 63.100 -0.218 0.000 0.858 570 P CB 0.124 31.751 31.700 -0.121 0.000 0.789 571 A N -0.235 122.495 122.820 -0.150 0.000 2.076 571 A HA -0.216 4.103 4.320 -0.002 0.000 0.220 571 A C 1.820 179.344 177.584 -0.101 0.000 1.160 571 A CA 1.527 53.498 52.037 -0.111 0.000 0.653 571 A CB -1.043 17.909 19.000 -0.080 0.000 0.801 571 A HN 0.261 nan 8.150 nan 0.000 0.455 572 E N -1.008 119.109 120.200 -0.139 0.000 2.465 572 E HA 0.064 4.413 4.350 -0.002 0.000 0.191 572 E C 0.838 177.362 176.600 -0.128 0.000 1.053 572 E CA -0.133 56.219 56.400 -0.080 0.000 0.869 572 E CB 0.190 29.844 29.700 -0.077 0.000 0.977 572 E HN 0.543 nan 8.360 nan 0.000 0.483 573 R N 0.788 121.068 120.500 -0.368 0.000 2.468 573 R HA 0.073 4.412 4.340 -0.002 0.000 0.280 573 R C -0.171 175.858 176.300 -0.452 0.000 0.963 573 R CA -0.119 55.466 56.100 -0.859 0.000 1.083 573 R CB 0.183 29.583 30.300 -1.501 0.000 1.200 573 R HN -0.042 nan 8.270 nan 0.000 0.541 574 D N 0.507 120.885 120.400 -0.037 0.000 2.402 574 D HA 0.018 4.656 4.640 -0.002 0.000 0.235 574 D C -0.683 175.906 176.300 0.481 0.000 1.226 574 D CA 0.004 54.081 54.000 0.129 0.000 0.918 574 D CB 0.345 41.188 40.800 0.072 0.000 1.043 574 D HN -0.034 nan 8.370 nan 0.000 0.506 575 W N 0.000 121.345 121.300 0.075 0.000 2.388 575 W HA 0.000 4.658 4.660 -0.003 0.000 0.303 575 W CA 0.000 57.416 57.345 0.118 0.000 1.226 575 W CB 0.000 29.581 29.460 0.202 0.000 1.126 575 W HN 0.000 nan 8.180 nan 0.000 0.535