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 2pfn_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 HGAKVGPGRV 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 0.000 175.545 175.510 0.058 0.000 1.280 251 N CA 0.000 53.081 53.050 0.052 0.000 0.885 251 N CB 0.000 38.512 38.487 0.042 0.000 1.341 252 H N -1.528 117.589 119.070 0.080 0.000 2.555 252 H HA 0.375 4.926 4.556 -0.008 0.000 0.269 252 H C 1.566 176.950 175.328 0.093 0.000 0.988 252 H CA 1.866 57.964 56.048 0.083 0.000 1.178 252 H CB -0.237 29.580 29.762 0.091 0.000 1.373 252 H HN 1.229 nan 8.280 nan 0.000 0.588 253 N N -0.034 118.721 118.700 0.092 0.000 2.467 253 N HA 0.508 5.243 4.740 -0.008 0.000 0.278 253 N C 1.999 177.537 175.510 0.047 0.000 1.306 253 N CA 0.686 53.775 53.050 0.065 0.000 0.905 253 N CB -0.806 37.709 38.487 0.047 0.000 1.236 253 N HN 0.772 nan 8.380 nan 0.000 0.509 254 L N -1.033 120.219 121.223 0.048 0.000 1.989 254 L HA -0.051 4.284 4.340 -0.008 0.000 0.211 254 L C 2.732 179.626 176.870 0.040 0.000 1.071 254 L CA 3.221 58.086 54.840 0.041 0.000 0.749 254 L CB -2.213 39.869 42.059 0.038 0.000 0.890 254 L HN 0.900 nan 8.230 nan 0.000 0.431 255 H N -1.347 117.747 119.070 0.040 0.000 2.390 255 H HA 0.002 4.553 4.556 -0.008 0.000 0.298 255 H C 2.595 177.949 175.328 0.043 0.000 1.106 255 H CA 3.712 59.785 56.048 0.041 0.000 1.297 255 H CB -0.989 28.798 29.762 0.040 0.000 1.375 255 H HN 1.137 nan 8.280 nan 0.000 0.509 256 I N 1.046 121.639 120.570 0.038 0.000 2.286 256 I HA -0.109 4.057 4.170 -0.008 0.000 0.245 256 I C 3.024 179.166 176.117 0.042 0.000 1.104 256 I CA 2.814 64.135 61.300 0.034 0.000 1.397 256 I CB -1.705 36.307 38.000 0.019 0.000 1.072 256 I HN 0.833 nan 8.210 nan 0.000 0.417 257 T N 0.318 114.897 114.554 0.041 0.000 2.701 257 T HA -0.266 4.079 4.350 -0.008 0.000 0.263 257 T C 1.813 176.546 174.700 0.055 0.000 1.040 257 T CA 1.719 63.848 62.100 0.049 0.000 1.147 257 T CB -1.072 67.823 68.868 0.044 0.000 0.865 257 T HN 0.823 nan 8.240 nan 0.000 0.426 258 E N 1.736 121.964 120.200 0.047 0.000 2.331 258 E HA -0.086 4.259 4.350 -0.008 0.000 0.199 258 E C 2.210 178.837 176.600 0.045 0.000 1.008 258 E CA 1.333 57.758 56.400 0.043 0.000 0.843 258 E CB -0.545 29.178 29.700 0.038 0.000 0.761 258 E HN 0.713 nan 8.360 nan 0.000 0.507 259 K N 1.603 122.034 120.400 0.053 0.000 2.166 259 K HA 0.178 4.493 4.320 -0.008 0.000 0.201 259 K C 2.008 178.644 176.600 0.059 0.000 1.052 259 K CA 0.854 57.172 56.287 0.052 0.000 0.969 259 K CB -0.642 31.890 32.500 0.053 0.000 0.761 259 K HN 0.151 nan 8.250 nan 0.000 0.459 260 L N 0.723 122.002 121.223 0.093 0.000 2.179 260 L HA -0.003 4.333 4.340 -0.008 0.000 0.208 260 L C 3.253 180.203 176.870 0.134 0.000 1.096 260 L CA 1.271 56.216 54.840 0.175 0.000 0.779 260 L CB -0.414 41.770 42.059 0.208 0.000 0.922 260 L HN 0.579 nan 8.230 nan 0.000 0.443 261 E N 0.299 120.548 120.200 0.083 0.000 2.153 261 E HA -0.148 4.197 4.350 -0.008 0.000 0.194 261 E C 2.189 178.793 176.600 0.006 0.000 0.988 261 E CA 1.709 58.141 56.400 0.053 0.000 0.811 261 E CB -0.945 28.782 29.700 0.045 0.000 0.746 261 E HN 0.284 nan 8.360 nan 0.000 0.466 262 V N 0.648 120.557 119.914 -0.008 0.000 2.295 262 V HA -0.207 3.908 4.120 -0.008 0.000 0.246 262 V C 2.728 178.743 176.094 -0.131 0.000 1.049 262 V CA 1.790 64.059 62.300 -0.051 0.000 1.024 262 V CB -0.420 31.382 31.823 -0.036 0.000 0.648 262 V HN 0.550 nan 8.190 nan 0.000 0.447 263 L N -0.209 120.915 121.223 -0.165 0.000 2.093 263 L HA -0.137 4.198 4.340 -0.008 0.000 0.208 263 L C 2.729 179.344 176.870 -0.425 0.000 1.085 263 L CA 1.388 55.997 54.840 -0.385 0.000 0.755 263 L CB -0.749 41.077 42.059 -0.387 0.000 0.904 263 L HN 0.375 nan 8.230 nan 0.000 0.435 264 A N 0.705 123.394 122.820 -0.219 0.000 1.851 264 A HA -0.304 4.011 4.320 -0.008 0.000 0.216 264 A C 2.655 180.209 177.584 -0.050 0.000 1.195 264 A CA 2.813 54.809 52.037 -0.069 0.000 0.622 264 A CB -0.909 18.136 19.000 0.075 0.000 0.831 264 A HN 0.341 nan 8.150 nan 0.000 0.444 265 K N -0.626 119.736 120.400 -0.062 0.000 2.063 265 K HA 0.094 4.410 4.320 -0.008 0.000 0.208 265 K C 2.406 178.947 176.600 -0.098 0.000 1.048 265 K CA 2.168 58.421 56.287 -0.056 0.000 0.928 265 K CB -1.503 30.971 32.500 -0.044 0.000 0.713 265 K HN 1.006 nan 8.250 nan 0.000 0.442 266 A N 0.000 122.707 122.820 -0.189 0.000 1.883 266 A HA -0.053 4.262 4.320 -0.008 0.000 0.217 266 A C 2.380 179.824 177.584 -0.234 0.000 1.186 266 A CA 1.771 53.651 52.037 -0.261 0.000 0.624 266 A CB -0.651 18.104 19.000 -0.409 0.000 0.822 266 A HN 0.635 nan 8.150 nan 0.000 0.444 267 Y N -0.082 120.121 120.300 -0.162 0.000 2.242 267 Y HA -0.115 4.428 4.550 -0.012 0.000 0.291 267 Y C 3.158 178.991 175.900 -0.112 0.000 1.137 267 Y CA 0.963 58.977 58.100 -0.142 0.000 1.181 267 Y CB -0.802 37.553 38.460 -0.176 0.000 0.989 267 Y HN 0.358 nan 8.280 nan 0.000 0.527 268 S N -0.092 115.637 115.700 0.049 0.000 2.348 268 S HA -0.164 4.302 4.470 -0.008 0.000 0.221 268 S C 2.262 176.843 174.600 -0.032 0.000 1.033 268 S CA 1.796 59.991 58.200 -0.008 0.000 1.010 268 S CB -0.874 62.317 63.200 -0.015 0.000 0.891 268 S HN 0.312 nan 8.310 nan 0.000 0.442 269 V N 0.044 119.935 119.914 -0.037 0.000 2.594 269 V HA -0.052 4.063 4.120 -0.008 0.000 0.253 269 V C 1.878 177.945 176.094 -0.046 0.000 1.069 269 V CA 1.764 64.041 62.300 -0.038 0.000 1.082 269 V CB -1.104 30.695 31.823 -0.040 0.000 0.680 269 V HN 0.513 nan 8.190 nan 0.000 0.469 270 Q N 0.842 120.613 119.800 -0.048 0.000 2.444 270 Q HA 0.312 4.647 4.340 -0.008 0.000 0.206 270 Q C 1.760 177.741 176.000 -0.031 0.000 0.948 270 Q CA 0.577 56.353 55.803 -0.044 0.000 0.946 270 Q CB 0.359 29.075 28.738 -0.037 0.000 1.027 270 Q HN 0.927 nan 8.270 nan 0.000 0.513 271 G N 1.577 110.351 108.800 -0.043 0.000 2.179 271 G HA2 -0.246 3.709 3.960 -0.008 0.000 0.260 271 G HA3 -0.246 3.709 3.960 -0.008 0.000 0.260 271 G C 0.048 174.900 174.900 -0.081 0.000 0.977 271 G CA 0.241 45.298 45.100 -0.072 0.000 0.641 271 G HN 0.378 nan 8.290 nan 0.000 0.533 272 D N 0.940 121.322 120.400 -0.029 0.000 2.688 272 D HA 0.191 4.826 4.640 -0.008 0.000 0.228 272 D C 1.703 177.949 176.300 -0.090 0.000 1.116 272 D CA 0.183 54.162 54.000 -0.035 0.000 1.023 272 D CB -0.125 40.692 40.800 0.028 0.000 1.100 272 D HN 0.544 nan 8.370 nan 0.000 0.487 273 K N 0.789 121.055 120.400 -0.222 0.000 2.074 273 K HA -0.197 4.118 4.320 -0.008 0.000 0.209 273 K C 1.382 177.809 176.600 -0.288 0.000 1.048 273 K CA 1.310 57.381 56.287 -0.360 0.000 0.926 273 K CB -0.119 31.994 32.500 -0.645 0.000 0.713 273 K HN 0.379 nan 8.250 nan 0.000 0.444 274 W N 0.577 121.863 121.300 -0.023 0.000 2.436 274 W HA 0.039 4.695 4.660 -0.006 0.000 0.284 274 W C 2.581 179.081 176.519 -0.032 0.000 1.225 274 W CA 0.252 57.583 57.345 -0.024 0.000 1.271 274 W CB -0.033 29.409 29.460 -0.029 0.000 1.114 274 W HN 0.127 nan 8.180 nan 0.000 0.559 275 R N 0.992 121.563 120.500 0.119 0.000 2.075 275 R HA -0.120 4.215 4.340 -0.008 0.000 0.232 275 R C 2.294 178.648 176.300 0.091 0.000 1.126 275 R CA 1.658 57.752 56.100 -0.009 0.000 0.963 275 R CB -0.543 29.544 30.300 -0.355 0.000 0.858 275 R HN 0.108 nan 8.270 nan 0.000 0.435 276 A N 1.139 123.991 122.820 0.054 0.000 1.933 276 A HA -0.173 4.142 4.320 -0.008 0.000 0.218 276 A C 2.017 179.693 177.584 0.152 0.000 1.175 276 A CA 1.254 53.364 52.037 0.121 0.000 0.628 276 A CB -0.587 18.449 19.000 0.060 0.000 0.814 276 A HN 0.393 nan 8.150 nan 0.000 0.444 277 L N 0.179 121.481 121.223 0.131 0.000 2.017 277 L HA -0.037 4.298 4.340 -0.008 0.000 0.208 277 L C 2.408 179.355 176.870 0.129 0.000 1.073 277 L CA 2.423 57.345 54.840 0.137 0.000 0.745 277 L CB -1.179 41.023 42.059 0.239 0.000 0.894 277 L HN 0.298 nan 8.230 nan 0.000 0.432 278 G N -1.608 107.279 108.800 0.146 0.000 2.476 278 G HA2 -0.351 3.605 3.960 -0.008 0.000 0.218 278 G HA3 -0.351 3.605 3.960 -0.008 0.000 0.218 278 G C 1.436 176.361 174.900 0.042 0.000 1.164 278 G CA 1.219 46.360 45.100 0.069 0.000 0.768 278 G HN 0.482 nan 8.290 nan 0.000 0.560 279 Y N 1.282 121.595 120.300 0.021 0.000 2.181 279 Y HA 0.043 4.589 4.550 -0.006 0.000 0.288 279 Y C 3.167 179.079 175.900 0.019 0.000 1.146 279 Y CA 0.874 58.995 58.100 0.036 0.000 1.164 279 Y CB -0.450 38.064 38.460 0.089 0.000 0.982 279 Y HN 0.271 nan 8.280 nan 0.000 0.515 280 A N 0.271 123.194 122.820 0.172 0.000 1.883 280 A HA -0.256 4.059 4.320 -0.008 0.000 0.217 280 A C 2.199 179.787 177.584 0.006 0.000 1.186 280 A CA 2.127 54.208 52.037 0.073 0.000 0.624 280 A CB -0.544 18.477 19.000 0.035 0.000 0.822 280 A HN 0.426 nan 8.150 nan 0.000 0.444 281 K N -0.531 119.859 120.400 -0.017 0.000 2.057 281 K HA -0.006 4.309 4.320 -0.008 0.000 0.206 281 K C 2.355 178.938 176.600 -0.028 0.000 1.050 281 K CA 1.035 57.296 56.287 -0.042 0.000 0.935 281 K CB -0.311 32.174 32.500 -0.025 0.000 0.715 281 K HN 0.444 nan 8.250 nan 0.000 0.439 282 A N 1.642 124.435 122.820 -0.044 0.000 1.873 282 A HA -0.134 4.181 4.320 -0.008 0.000 0.215 282 A C 2.128 179.684 177.584 -0.047 0.000 1.186 282 A CA 1.234 53.225 52.037 -0.076 0.000 0.616 282 A CB -0.606 18.310 19.000 -0.139 0.000 0.823 282 A HN 0.163 nan 8.150 nan 0.000 0.442 283 I N -0.328 120.241 120.570 -0.001 0.000 2.264 283 I HA -0.282 3.884 4.170 -0.008 0.000 0.248 283 I C 2.393 178.521 176.117 0.019 0.000 1.111 283 I CA 1.688 63.004 61.300 0.025 0.000 1.382 283 I CB -0.476 37.564 38.000 0.068 0.000 1.060 283 I HN 0.410 nan 8.210 nan 0.000 0.418 284 N N 0.886 119.597 118.700 0.018 0.000 2.058 284 N HA -0.161 4.574 4.740 -0.008 0.000 0.191 284 N C 1.919 177.439 175.510 0.016 0.000 1.037 284 N CA 1.742 54.812 53.050 0.034 0.000 0.848 284 N CB -0.184 38.334 38.487 0.052 0.000 1.021 284 N HN 0.316 nan 8.380 nan 0.000 0.422 285 A N 0.768 123.581 122.820 -0.010 0.000 1.892 285 A HA -0.166 4.149 4.320 -0.008 0.000 0.218 285 A C 2.238 179.798 177.584 -0.040 0.000 1.188 285 A CA 1.304 53.319 52.037 -0.036 0.000 0.631 285 A CB -1.015 17.934 19.000 -0.085 0.000 0.822 285 A HN 0.353 nan 8.150 nan 0.000 0.447 286 L N -0.827 120.359 121.223 -0.063 0.000 2.012 286 L HA -0.257 4.078 4.340 -0.008 0.000 0.210 286 L C 3.235 180.133 176.870 0.047 0.000 1.073 286 L CA 2.093 56.902 54.840 -0.051 0.000 0.748 286 L CB -0.877 41.157 42.059 -0.042 0.000 0.891 286 L HN 0.576 nan 8.230 nan 0.000 0.431 287 K N 0.312 120.739 120.400 0.045 0.000 2.057 287 K HA -0.160 4.155 4.320 -0.008 0.000 0.207 287 K C 1.912 178.554 176.600 0.070 0.000 1.049 287 K CA 1.811 58.132 56.287 0.058 0.000 0.931 287 K CB -1.131 31.398 32.500 0.047 0.000 0.714 287 K HN 0.580 nan 8.250 nan 0.000 0.440 288 S N -0.892 114.849 115.700 0.069 0.000 2.622 288 S HA 0.402 4.867 4.470 -0.008 0.000 0.236 288 S C 0.008 174.683 174.600 0.125 0.000 0.956 288 S CA -0.762 57.471 58.200 0.055 0.000 0.971 288 S CB -0.716 62.476 63.200 -0.014 0.000 0.782 288 S HN 0.344 nan 8.310 nan 0.000 0.468 289 F N 1.925 121.855 119.950 -0.033 0.000 2.397 289 F HA 0.558 5.081 4.527 -0.007 0.000 0.331 289 F C 1.794 177.581 175.800 -0.022 0.000 1.090 289 F CA -0.142 57.840 58.000 -0.030 0.000 1.065 289 F CB 0.764 39.750 39.000 -0.024 0.000 1.184 289 F HN 0.251 nan 8.300 nan 0.000 0.499 290 H N 2.680 121.416 119.070 -0.556 0.000 2.333 290 H HA 0.401 4.952 4.556 -0.008 0.000 0.302 290 H C 0.717 175.892 175.328 -0.255 0.000 1.075 290 H CA 1.484 57.297 56.048 -0.391 0.000 1.348 290 H CB -0.578 28.907 29.762 -0.461 0.000 1.393 290 H HN 0.612 nan 8.280 nan 0.000 0.509 291 K N 0.320 120.523 120.400 -0.329 0.000 2.328 291 K HA 0.781 5.096 4.320 -0.008 0.000 0.246 291 K C -2.446 174.280 176.600 0.210 0.000 0.955 291 K CA -1.231 55.034 56.287 -0.037 0.000 0.817 291 K CB 0.407 32.867 32.500 -0.067 0.000 1.208 291 K HN 0.760 nan 8.250 nan 0.000 0.432 292 P HA 0.578 nan 4.420 nan 0.000 0.269 292 P C 0.003 177.414 177.300 0.184 0.000 1.217 292 P CA 0.922 64.113 63.100 0.152 0.000 0.783 292 P CB 0.341 32.093 31.700 0.086 0.000 0.898 293 V N -0.085 119.909 119.914 0.132 0.000 2.612 293 V HA 0.813 4.928 4.120 -0.008 0.000 0.301 293 V C 1.262 177.396 176.094 0.067 0.000 1.046 293 V CA 0.634 62.995 62.300 0.100 0.000 0.946 293 V CB 1.310 33.136 31.823 0.005 0.000 1.003 293 V HN 0.877 nan 8.190 nan 0.000 0.459 294 T N 1.408 116.000 114.554 0.064 0.000 2.966 294 T HA 0.705 5.050 4.350 -0.008 0.000 0.254 294 T C 1.007 175.739 174.700 0.054 0.000 0.961 294 T CA 1.045 63.177 62.100 0.053 0.000 0.915 294 T CB -0.111 68.787 68.868 0.050 0.000 1.186 294 T HN 1.708 nan 8.240 nan 0.000 0.505 295 S N -0.077 115.654 115.700 0.051 0.000 2.509 295 S HA 0.572 5.037 4.470 -0.008 0.000 0.297 295 S C 0.301 174.943 174.600 0.071 0.000 1.118 295 S CA -0.727 57.508 58.200 0.059 0.000 1.074 295 S CB 0.429 63.652 63.200 0.037 0.000 1.038 295 S HN 0.458 nan 8.310 nan 0.000 0.498 296 Y N 1.461 121.754 120.300 -0.011 0.000 2.519 296 Y HA 0.315 4.860 4.550 -0.009 0.000 0.311 296 Y C 1.654 177.540 175.900 -0.023 0.000 1.207 296 Y CA 1.590 59.677 58.100 -0.022 0.000 1.289 296 Y CB -0.554 37.895 38.460 -0.018 0.000 1.059 296 Y HN 0.723 nan 8.280 nan 0.000 0.507 297 Q N -0.120 119.583 119.800 -0.162 0.000 2.391 297 Q HA 0.217 4.552 4.340 -0.008 0.000 0.243 297 Q C 1.716 177.637 176.000 -0.131 0.000 0.874 297 Q CA 0.708 56.396 55.803 -0.192 0.000 0.950 297 Q CB -0.696 27.997 28.738 -0.074 0.000 1.103 297 Q HN 0.668 nan 8.270 nan 0.000 0.544 298 E N 0.203 120.361 120.200 -0.071 0.000 2.482 298 E HA 0.483 4.828 4.350 -0.008 0.000 0.196 298 E C 1.938 178.481 176.600 -0.095 0.000 1.047 298 E CA 1.344 57.723 56.400 -0.034 0.000 0.869 298 E CB -0.323 29.390 29.700 0.022 0.000 0.836 298 E HN 0.878 nan 8.360 nan 0.000 0.520 299 A N -0.358 122.375 122.820 -0.144 0.000 1.909 299 A HA 0.104 4.419 4.320 -0.008 0.000 0.210 299 A C 2.471 179.931 177.584 -0.206 0.000 1.273 299 A CA 0.965 52.895 52.037 -0.178 0.000 0.654 299 A CB -0.709 18.220 19.000 -0.117 0.000 0.945 299 A HN 0.566 nan 8.150 nan 0.000 0.471 300 C N 1.184 120.328 119.300 -0.260 0.000 2.398 300 C HA -0.146 4.309 4.460 -0.008 0.000 0.282 300 C C 3.341 178.236 174.990 -0.160 0.000 1.275 300 C CA 1.580 60.456 59.018 -0.237 0.000 1.797 300 C CB -1.465 26.083 27.740 -0.320 0.000 1.991 300 C HN 0.773 nan 8.230 nan 0.000 0.505 301 S N 1.631 117.247 115.700 -0.139 0.000 2.345 301 S HA -0.052 4.413 4.470 -0.008 0.000 0.220 301 S C 1.176 175.728 174.600 -0.080 0.000 1.031 301 S CA 1.226 59.376 58.200 -0.083 0.000 0.996 301 S CB -1.194 61.980 63.200 -0.043 0.000 0.882 301 S HN 0.804 nan 8.310 nan 0.000 0.445 302 I N 4.252 124.742 120.570 -0.134 0.000 2.742 302 I HA 0.398 4.563 4.170 -0.008 0.000 0.287 302 I C -1.787 174.258 176.117 -0.120 0.000 1.186 302 I CA -2.100 59.102 61.300 -0.164 0.000 1.417 302 I CB -0.958 36.820 38.000 -0.371 0.000 1.377 302 I HN 0.302 nan 8.210 nan 0.000 0.556 303 P HA 0.335 nan 4.420 nan 0.000 0.267 303 P C 0.760 178.023 177.300 -0.063 0.000 1.205 303 P CA 1.465 64.533 63.100 -0.054 0.000 0.765 303 P CB 0.992 32.677 31.700 -0.025 0.000 0.828 304 G N 2.603 111.366 108.800 -0.062 0.000 2.163 304 G HA2 -0.167 3.788 3.960 -0.008 0.000 0.213 304 G HA3 -0.167 3.788 3.960 -0.008 0.000 0.213 304 G C -0.117 174.725 174.900 -0.097 0.000 0.991 304 G CA -0.335 44.727 45.100 -0.063 0.000 0.653 304 G HN 0.524 nan 8.290 nan 0.000 0.518 305 I N 1.067 121.570 120.570 -0.111 0.000 2.468 305 I HA 0.587 4.752 4.170 -0.008 0.000 0.285 305 I C 0.807 176.853 176.117 -0.118 0.000 1.039 305 I CA -0.409 60.813 61.300 -0.129 0.000 1.074 305 I CB 1.695 39.602 38.000 -0.156 0.000 1.228 305 I HN 0.163 nan 8.210 nan 0.000 0.436 306 G N 2.920 111.659 108.800 -0.102 0.000 2.795 306 G HA2 0.518 4.473 3.960 -0.008 0.000 0.267 306 G HA3 0.518 4.473 3.960 -0.008 0.000 0.267 306 G C 0.823 175.696 174.900 -0.045 0.000 1.362 306 G CA 0.305 45.356 45.100 -0.081 0.000 1.048 306 G HN 0.547 nan 8.290 nan 0.000 0.547 307 K N -0.456 119.947 120.400 0.006 0.000 2.009 307 K HA -0.116 4.199 4.320 -0.008 0.000 0.210 307 K C 2.406 179.112 176.600 0.177 0.000 1.049 307 K CA 2.003 58.393 56.287 0.171 0.000 0.929 307 K CB -0.887 31.721 32.500 0.181 0.000 0.714 307 K HN 0.405 nan 8.250 nan 0.000 0.440 308 R N -0.535 120.001 120.500 0.060 0.000 2.115 308 R HA -0.138 4.197 4.340 -0.008 0.000 0.239 308 R C 2.382 178.682 176.300 0.000 0.000 1.133 308 R CA 1.984 58.097 56.100 0.021 0.000 0.935 308 R CB -0.934 29.356 30.300 -0.016 0.000 0.853 308 R HN 0.558 nan 8.270 nan 0.000 0.433 309 M N 0.597 120.163 119.600 -0.057 0.000 2.086 309 M HA -0.024 4.451 4.480 -0.008 0.000 0.261 309 M C 2.171 178.462 176.300 -0.015 0.000 1.067 309 M CA 1.778 57.015 55.300 -0.105 0.000 1.116 309 M CB -0.644 31.847 32.600 -0.182 0.000 1.348 309 M HN 0.204 nan 8.290 nan 0.000 0.407 310 A N -0.174 122.679 122.820 0.055 0.000 1.873 310 A HA -0.265 4.050 4.320 -0.008 0.000 0.218 310 A C 2.006 179.718 177.584 0.213 0.000 1.193 310 A CA 2.279 54.417 52.037 0.168 0.000 0.629 310 A CB -1.080 18.070 19.000 0.250 0.000 0.826 310 A HN 0.670 nan 8.150 nan 0.000 0.447 311 E N -0.308 119.989 120.200 0.162 0.000 2.097 311 E HA -0.258 4.087 4.350 -0.008 0.000 0.196 311 E C 2.087 178.681 176.600 -0.010 0.000 1.000 311 E CA 1.716 58.096 56.400 -0.033 0.000 0.804 311 E CB -0.217 29.436 29.700 -0.079 0.000 0.740 311 E HN 0.640 nan 8.360 nan 0.000 0.454 312 K N 0.131 120.539 120.400 0.013 0.000 2.097 312 K HA -0.093 4.222 4.320 -0.008 0.000 0.205 312 K C 2.073 178.681 176.600 0.013 0.000 1.050 312 K CA 0.670 56.966 56.287 0.014 0.000 0.938 312 K CB 0.066 32.588 32.500 0.037 0.000 0.718 312 K HN 0.065 nan 8.250 nan 0.000 0.442 313 I N 1.399 121.980 120.570 0.019 0.000 2.252 313 I HA -0.219 3.946 4.170 -0.008 0.000 0.245 313 I C 2.931 179.062 176.117 0.023 0.000 1.102 313 I CA 1.140 62.450 61.300 0.017 0.000 1.385 313 I CB -1.297 36.707 38.000 0.007 0.000 1.064 313 I HN 0.099 nan 8.210 nan 0.000 0.414 314 I N 0.531 121.121 120.570 0.033 0.000 2.118 314 I HA -0.311 3.854 4.170 -0.008 0.000 0.241 314 I C 2.600 178.721 176.117 0.007 0.000 1.070 314 I CA 2.520 63.834 61.300 0.024 0.000 1.327 314 I CB -1.311 36.691 38.000 0.004 0.000 1.034 314 I HN 0.365 nan 8.210 nan 0.000 0.405 315 E N 0.544 120.741 120.200 -0.005 0.000 2.153 315 E HA -0.160 4.185 4.350 -0.008 0.000 0.194 315 E C 2.255 178.859 176.600 0.006 0.000 0.988 315 E CA 1.840 58.235 56.400 -0.007 0.000 0.811 315 E CB -0.342 29.344 29.700 -0.023 0.000 0.746 315 E HN 0.761 nan 8.360 nan 0.000 0.466 316 I N 0.503 121.078 120.570 0.010 0.000 2.439 316 I HA -0.020 4.145 4.170 -0.008 0.000 0.251 316 I C 2.655 178.794 176.117 0.035 0.000 1.139 316 I CA 1.764 63.079 61.300 0.025 0.000 1.438 316 I CB -1.725 36.290 38.000 0.024 0.000 1.085 316 I HN 0.283 nan 8.210 nan 0.000 0.427 317 L N -0.550 120.690 121.223 0.030 0.000 2.071 317 L HA 0.042 4.377 4.340 -0.008 0.000 0.201 317 L C 2.327 179.215 176.870 0.030 0.000 1.076 317 L CA 2.138 56.996 54.840 0.031 0.000 0.755 317 L CB -1.641 40.436 42.059 0.031 0.000 0.915 317 L HN 0.559 nan 8.230 nan 0.000 0.445 318 E N 0.495 120.710 120.200 0.024 0.000 2.001 318 E HA -0.111 4.234 4.350 -0.008 0.000 0.193 318 E C 2.627 179.242 176.600 0.026 0.000 0.994 318 E CA 1.319 57.732 56.400 0.021 0.000 0.815 318 E CB -0.276 29.431 29.700 0.012 0.000 0.770 318 E HN 0.728 nan 8.360 nan 0.000 0.453 319 S N 0.047 115.764 115.700 0.028 0.000 2.500 319 S HA 0.007 4.472 4.470 -0.008 0.000 0.239 319 S C 1.740 176.382 174.600 0.069 0.000 0.989 319 S CA 1.119 59.345 58.200 0.043 0.000 0.951 319 S CB -0.663 62.560 63.200 0.039 0.000 0.759 319 S HN 0.405 nan 8.310 nan 0.000 0.523 320 G N -0.304 108.534 108.800 0.063 0.000 2.180 320 G HA2 -0.202 3.753 3.960 -0.008 0.000 0.263 320 G HA3 -0.202 3.753 3.960 -0.008 0.000 0.263 320 G C 0.086 175.075 174.900 0.148 0.000 0.989 320 G CA 1.031 46.178 45.100 0.078 0.000 0.692 320 G HN 1.361 nan 8.290 nan 0.000 0.526 321 H N -2.175 116.900 119.070 0.008 0.000 3.060 321 H HA 0.563 5.114 4.556 -0.008 0.000 0.330 321 H C -1.572 173.762 175.328 0.011 0.000 1.305 321 H CA -0.878 55.174 56.048 0.006 0.000 1.209 321 H CB 0.868 30.629 29.762 -0.003 0.000 1.913 321 H HN 0.471 nan 8.280 nan 0.000 0.534 322 L N 4.233 125.018 121.223 -0.730 0.000 2.277 322 L HA 0.540 4.875 4.340 -0.008 0.000 0.284 322 L C 1.497 177.970 176.870 -0.662 0.000 1.028 322 L CA 0.473 55.024 54.840 -0.483 0.000 0.835 322 L CB 0.463 42.386 42.059 -0.228 0.000 1.215 322 L HN 0.910 nan 8.230 nan 0.000 0.425 323 R N 3.325 123.628 120.500 -0.329 0.000 2.170 323 R HA -0.202 4.133 4.340 -0.008 0.000 0.242 323 R C 1.759 178.015 176.300 -0.072 0.000 1.145 323 R CA 1.999 58.013 56.100 -0.142 0.000 0.984 323 R CB -1.065 29.235 30.300 -0.000 0.000 0.869 323 R HN 0.694 nan 8.270 nan 0.000 0.455 324 K N 0.662 121.032 120.400 -0.050 0.000 2.152 324 K HA 0.038 4.353 4.320 -0.008 0.000 0.206 324 K C 1.992 178.573 176.600 -0.031 0.000 1.048 324 K CA 1.391 57.693 56.287 0.025 0.000 0.933 324 K CB -0.392 32.128 32.500 0.034 0.000 0.721 324 K HN 0.512 nan 8.250 nan 0.000 0.447 325 L N 0.474 121.638 121.223 -0.098 0.000 2.127 325 L HA -0.188 4.147 4.340 -0.008 0.000 0.211 325 L C 1.257 178.098 176.870 -0.048 0.000 1.089 325 L CA 1.235 56.036 54.840 -0.065 0.000 0.757 325 L CB -0.407 41.642 42.059 -0.017 0.000 0.899 325 L HN 0.175 nan 8.230 nan 0.000 0.434 326 D N -1.621 118.729 120.400 -0.084 0.000 2.349 326 D HA -0.058 4.577 4.640 -0.008 0.000 0.224 326 D C 1.235 177.350 176.300 -0.308 0.000 1.029 326 D CA 0.768 54.663 54.000 -0.174 0.000 0.879 326 D CB 0.081 40.761 40.800 -0.199 0.000 0.906 326 D HN 0.387 nan 8.370 nan 0.000 0.528 327 H N -0.102 118.955 119.070 -0.021 0.000 2.486 327 H HA 0.280 4.831 4.556 -0.009 0.000 0.284 327 H C 0.450 175.741 175.328 -0.062 0.000 1.103 327 H CA -0.240 55.789 56.048 -0.031 0.000 1.089 327 H CB 0.743 30.491 29.762 -0.022 0.000 1.603 327 H HN 0.099 nan 8.280 nan 0.000 0.557 328 I N 1.462 122.025 120.570 -0.012 0.000 2.416 328 I HA -0.030 4.135 4.170 -0.008 0.000 0.288 328 I C 0.993 177.074 176.117 -0.061 0.000 1.051 328 I CA -0.159 61.095 61.300 -0.077 0.000 1.375 328 I CB 0.951 38.879 38.000 -0.120 0.000 1.407 328 I HN 0.049 nan 8.210 nan 0.000 0.516 329 S N 4.892 120.545 115.700 -0.078 0.000 2.558 329 S HA -0.074 4.391 4.470 -0.008 0.000 0.293 329 S C 1.470 176.021 174.600 -0.083 0.000 1.292 329 S CA -0.244 57.911 58.200 -0.074 0.000 1.063 329 S CB 0.374 63.506 63.200 -0.112 0.000 0.831 329 S HN 0.762 nan 8.310 nan 0.000 0.499 330 E N 3.073 123.248 120.200 -0.042 0.000 2.401 330 E HA -0.125 4.220 4.350 -0.008 0.000 0.199 330 E C 1.630 178.206 176.600 -0.040 0.000 1.023 330 E CA 1.278 57.667 56.400 -0.018 0.000 0.859 330 E CB -0.277 29.442 29.700 0.032 0.000 0.780 330 E HN 0.693 nan 8.360 nan 0.000 0.523 331 S N 0.548 116.152 115.700 -0.160 0.000 2.428 331 S HA -0.064 4.401 4.470 -0.008 0.000 0.230 331 S C 2.045 176.425 174.600 -0.366 0.000 1.014 331 S CA 0.617 58.531 58.200 -0.477 0.000 0.957 331 S CB -0.299 62.262 63.200 -1.066 0.000 0.784 331 S HN 0.170 nan 8.310 nan 0.000 0.499 332 V N 3.441 123.214 119.914 -0.236 0.000 2.252 332 V HA -0.116 3.999 4.120 -0.008 0.000 0.249 332 V C -0.245 175.771 176.094 -0.131 0.000 1.056 332 V CA 2.279 64.473 62.300 -0.178 0.000 1.022 332 V CB -1.754 29.978 31.823 -0.152 0.000 0.641 332 V HN 0.394 nan 8.190 nan 0.000 0.445 333 P HA -0.115 nan 4.420 nan 0.000 0.216 333 P C 1.868 179.108 177.300 -0.101 0.000 1.150 333 P CA 1.346 64.403 63.100 -0.071 0.000 0.837 333 P CB -0.062 31.609 31.700 -0.048 0.000 0.786 334 V N -0.814 119.015 119.914 -0.142 0.000 2.453 334 V HA -0.180 3.935 4.120 -0.008 0.000 0.247 334 V C 2.382 178.237 176.094 -0.399 0.000 1.048 334 V CA 1.450 63.566 62.300 -0.305 0.000 1.049 334 V CB -1.174 30.560 31.823 -0.149 0.000 0.672 334 V HN 0.074 nan 8.190 nan 0.000 0.457 335 L N -0.032 121.074 121.223 -0.195 0.000 2.083 335 L HA -0.197 4.138 4.340 -0.008 0.000 0.209 335 L C 2.566 179.456 176.870 0.034 0.000 1.083 335 L CA 1.897 56.713 54.840 -0.040 0.000 0.752 335 L CB -0.524 41.488 42.059 -0.078 0.000 0.899 335 L HN 0.444 nan 8.230 nan 0.000 0.433 336 E N 0.629 120.822 120.200 -0.012 0.000 2.047 336 E HA -0.261 4.084 4.350 -0.008 0.000 0.191 336 E C 2.257 178.934 176.600 0.128 0.000 0.987 336 E CA 1.014 57.440 56.400 0.044 0.000 0.799 336 E CB -0.005 29.703 29.700 0.013 0.000 0.752 336 E HN 0.298 nan 8.360 nan 0.000 0.449 337 L N 0.366 121.637 121.223 0.080 0.000 2.012 337 L HA -0.172 4.164 4.340 -0.008 0.000 0.210 337 L C 2.100 179.220 176.870 0.417 0.000 1.073 337 L CA 1.801 56.755 54.840 0.190 0.000 0.748 337 L CB -0.542 41.506 42.059 -0.019 0.000 0.891 337 L HN 0.238 nan 8.230 nan 0.000 0.431 338 F N -0.559 119.547 119.950 0.261 0.000 2.113 338 F HA -0.206 4.312 4.527 -0.015 0.000 0.297 338 F C 2.618 178.636 175.800 0.363 0.000 1.103 338 F CA 0.725 58.944 58.000 0.366 0.000 1.248 338 F CB -0.576 38.716 39.000 0.487 0.000 0.999 338 F HN 0.310 nan 8.300 nan 0.000 0.475 339 S N -0.465 115.492 115.700 0.429 0.000 2.555 339 S HA -0.093 4.372 4.470 -0.008 0.000 0.230 339 S C 1.142 175.872 174.600 0.216 0.000 0.978 339 S CA 0.578 58.925 58.200 0.246 0.000 0.934 339 S CB -0.479 62.795 63.200 0.124 0.000 0.766 339 S HN 0.264 nan 8.310 nan 0.000 0.533 340 N N 1.137 120.019 118.700 0.303 0.000 2.398 340 N HA 0.302 5.037 4.740 -0.008 0.000 0.188 340 N C -0.188 175.484 175.510 0.270 0.000 1.122 340 N CA 0.106 53.282 53.050 0.211 0.000 0.866 340 N CB -0.100 38.472 38.487 0.141 0.000 0.970 340 N HN 0.533 nan 8.380 nan 0.000 0.462 341 I N 0.523 121.367 120.570 0.457 0.000 2.416 341 I HA 0.042 4.207 4.170 -0.008 0.000 0.288 341 I C 0.252 176.603 176.117 0.389 0.000 1.051 341 I CA -0.722 60.876 61.300 0.497 0.000 1.375 341 I CB 0.599 38.901 38.000 0.503 0.000 1.407 341 I HN 0.068 nan 8.210 nan 0.000 0.516 342 W N 7.033 128.497 121.300 0.273 0.000 2.322 342 W HA 0.324 4.982 4.660 -0.005 0.000 0.328 342 W C 1.225 177.853 176.519 0.183 0.000 1.395 342 W CA 1.477 58.955 57.345 0.221 0.000 1.267 342 W CB 0.542 30.182 29.460 0.300 0.000 1.259 342 W HN 0.787 nan 8.180 nan 0.000 0.560 343 G N 2.959 111.677 108.800 -0.136 0.000 2.238 343 G HA2 -0.104 3.851 3.960 -0.008 0.000 0.217 343 G HA3 -0.104 3.851 3.960 -0.008 0.000 0.217 343 G C -0.210 174.669 174.900 -0.035 0.000 0.996 343 G CA -0.215 44.872 45.100 -0.023 0.000 0.632 343 G HN 1.235 nan 8.290 nan 0.000 0.503 344 A N 0.425 123.251 122.820 0.010 0.000 2.303 344 A HA 0.889 5.204 4.320 -0.008 0.000 0.320 344 A C 0.668 178.207 177.584 -0.076 0.000 1.192 344 A CA 0.845 52.857 52.037 -0.041 0.000 0.821 344 A CB 1.200 20.268 19.000 0.114 0.000 1.188 344 A HN 1.631 nan 8.150 nan 0.000 0.492 345 G N -0.178 108.539 108.800 -0.139 0.000 2.971 345 G HA2 0.416 4.371 3.960 -0.008 0.000 0.235 345 G HA3 0.416 4.371 3.960 -0.008 0.000 0.235 345 G C 0.972 175.817 174.900 -0.092 0.000 1.351 345 G CA 0.641 45.672 45.100 -0.115 0.000 1.039 345 G HN 0.673 nan 8.290 nan 0.000 0.563 346 T N -0.467 114.037 114.554 -0.083 0.000 2.720 346 T HA -0.114 4.231 4.350 -0.008 0.000 0.268 346 T C 2.306 176.958 174.700 -0.080 0.000 1.037 346 T CA 1.944 64.007 62.100 -0.062 0.000 1.144 346 T CB -0.308 68.518 68.868 -0.071 0.000 0.864 346 T HN 0.261 nan 8.240 nan 0.000 0.444 347 K N 0.587 120.919 120.400 -0.114 0.000 2.026 347 K HA -0.023 4.292 4.320 -0.008 0.000 0.208 347 K C 2.496 178.979 176.600 -0.196 0.000 1.048 347 K CA 1.686 57.897 56.287 -0.127 0.000 0.929 347 K CB -1.172 31.254 32.500 -0.124 0.000 0.713 347 K HN 0.390 nan 8.250 nan 0.000 0.439 348 T N 1.462 115.834 114.554 -0.304 0.000 2.821 348 T HA -0.067 4.278 4.350 -0.008 0.000 0.267 348 T C 1.976 176.295 174.700 -0.634 0.000 1.046 348 T CA 1.313 63.043 62.100 -0.616 0.000 1.139 348 T CB -0.184 68.210 68.868 -0.791 0.000 0.871 348 T HN 0.316 nan 8.240 nan 0.000 0.454 349 A N 1.606 124.292 122.820 -0.223 0.000 1.877 349 A HA -0.182 4.133 4.320 -0.008 0.000 0.216 349 A C 2.290 180.050 177.584 0.294 0.000 1.186 349 A CA 1.551 53.718 52.037 0.218 0.000 0.620 349 A CB -0.684 18.478 19.000 0.271 0.000 0.822 349 A HN 0.534 nan 8.150 nan 0.000 0.443 350 Q N -1.320 118.544 119.800 0.106 0.000 2.124 350 Q HA -0.174 4.161 4.340 -0.008 0.000 0.202 350 Q C 2.198 178.281 176.000 0.140 0.000 0.977 350 Q CA 1.613 57.487 55.803 0.118 0.000 0.850 350 Q CB -0.287 28.464 28.738 0.021 0.000 0.901 350 Q HN 0.813 nan 8.270 nan 0.000 0.429 351 M N -0.296 119.311 119.600 0.012 0.000 2.086 351 M HA -0.188 4.287 4.480 -0.008 0.000 0.261 351 M C 1.360 177.718 176.300 0.096 0.000 1.067 351 M CA 1.560 56.850 55.300 -0.016 0.000 1.116 351 M CB -0.078 32.430 32.600 -0.153 0.000 1.348 351 M HN 0.277 nan 8.290 nan 0.000 0.407 352 W N -0.137 121.206 121.300 0.071 0.000 2.338 352 W HA -0.228 4.430 4.660 -0.003 0.000 0.304 352 W C 2.346 178.917 176.519 0.088 0.000 1.212 352 W CA 1.189 58.554 57.345 0.033 0.000 1.264 352 W CB -1.630 27.849 29.460 0.032 0.000 1.142 352 W HN 0.392 nan 8.180 nan 0.000 0.512 353 Y N 1.411 121.988 120.300 0.462 0.000 2.145 353 Y HA -0.293 4.243 4.550 -0.023 0.000 0.286 353 Y C 2.843 178.814 175.900 0.118 0.000 1.145 353 Y CA 2.608 60.911 58.100 0.338 0.000 1.148 353 Y CB -0.752 37.858 38.460 0.251 0.000 0.981 353 Y HN -0.151 nan 8.280 nan 0.000 0.507 354 Q N 0.724 120.664 119.800 0.233 0.000 2.181 354 Q HA -0.242 4.094 4.340 -0.008 0.000 0.205 354 Q C 1.562 177.519 176.000 -0.072 0.000 0.980 354 Q CA 1.937 57.794 55.803 0.090 0.000 0.862 354 Q CB -0.237 28.547 28.738 0.077 0.000 0.905 354 Q HN 0.685 nan 8.270 nan 0.000 0.429 355 Q N -1.545 118.145 119.800 -0.183 0.000 2.444 355 Q HA 0.109 4.444 4.340 -0.008 0.000 0.206 355 Q C 0.761 176.467 176.000 -0.490 0.000 0.948 355 Q CA 0.486 56.052 55.803 -0.394 0.000 0.946 355 Q CB 0.393 28.744 28.738 -0.645 0.000 1.027 355 Q HN 0.590 nan 8.270 nan 0.000 0.513 356 G N 0.500 109.097 108.800 -0.338 0.000 2.176 356 G HA2 -0.251 3.704 3.960 -0.008 0.000 0.232 356 G HA3 -0.251 3.704 3.960 -0.008 0.000 0.232 356 G C -0.019 174.873 174.900 -0.013 0.000 0.986 356 G CA -0.569 44.403 45.100 -0.213 0.000 0.643 356 G HN 0.351 nan 8.290 nan 0.000 0.522 357 F N 0.515 120.468 119.950 0.004 0.000 2.484 357 F HA 0.527 5.063 4.527 0.014 0.000 0.360 357 F C 1.723 177.678 175.800 0.259 0.000 1.101 357 F CA -0.735 57.315 58.000 0.083 0.000 1.251 357 F CB 0.742 39.714 39.000 -0.046 0.000 1.132 357 F HN -0.110 nan 8.300 nan 0.000 0.570 358 R N 0.586 121.342 120.500 0.426 0.000 2.568 358 R HA 0.113 4.448 4.340 -0.008 0.000 0.254 358 R C -0.276 176.114 176.300 0.149 0.000 0.925 358 R CA 0.248 56.463 56.100 0.193 0.000 1.025 358 R CB 0.749 31.072 30.300 0.038 0.000 1.428 358 R HN 0.649 nan 8.270 nan 0.000 0.573 359 S N -1.129 114.718 115.700 0.244 0.000 2.661 359 S HA 0.424 4.889 4.470 -0.008 0.000 0.285 359 S C 0.907 175.575 174.600 0.113 0.000 1.138 359 S CA -0.813 57.464 58.200 0.128 0.000 0.855 359 S CB 1.481 64.687 63.200 0.009 0.000 1.136 359 S HN -0.022 nan 8.310 nan 0.000 0.484 360 L N 0.445 121.658 121.223 -0.017 0.000 2.201 360 L HA -0.004 4.332 4.340 -0.008 0.000 0.212 360 L C 2.713 179.445 176.870 -0.230 0.000 1.105 360 L CA 1.552 56.288 54.840 -0.173 0.000 0.775 360 L CB -0.543 41.340 42.059 -0.293 0.000 0.913 360 L HN 0.854 nan 8.230 nan 0.000 0.440 361 E N 0.819 120.917 120.200 -0.171 0.000 2.072 361 E HA -0.220 4.125 4.350 -0.008 0.000 0.191 361 E C 1.643 178.094 176.600 -0.248 0.000 0.985 361 E CA 1.535 57.828 56.400 -0.178 0.000 0.801 361 E CB -0.054 29.573 29.700 -0.120 0.000 0.750 361 E HN 0.329 nan 8.360 nan 0.000 0.452 362 D N 0.091 120.337 120.400 -0.257 0.000 2.117 362 D HA -0.142 4.493 4.640 -0.008 0.000 0.197 362 D C 1.907 177.728 176.300 -0.797 0.000 0.987 362 D CA 0.952 54.703 54.000 -0.415 0.000 0.829 362 D CB -0.140 40.506 40.800 -0.256 0.000 0.961 362 D HN 0.239 nan 8.370 nan 0.000 0.460 363 I N 0.851 120.949 120.570 -0.785 0.000 2.142 363 I HA -0.198 3.967 4.170 -0.008 0.000 0.240 363 I C 2.505 178.211 176.117 -0.685 0.000 1.078 363 I CA 0.908 61.603 61.300 -1.009 0.000 1.343 363 I CB -0.992 36.425 38.000 -0.973 0.000 1.046 363 I HN 0.053 nan 8.210 nan 0.000 0.405 364 R N 1.193 121.414 120.500 -0.465 0.000 2.096 364 R HA -0.196 4.139 4.340 -0.008 0.000 0.240 364 R C 2.445 178.571 176.300 -0.289 0.000 1.139 364 R CA 2.511 58.418 56.100 -0.322 0.000 0.952 364 R CB -0.063 30.091 30.300 -0.243 0.000 0.854 364 R HN 0.518 nan 8.270 nan 0.000 0.436 365 S N -1.241 114.276 115.700 -0.306 0.000 2.458 365 S HA -0.008 4.458 4.470 -0.008 0.000 0.223 365 S C 1.491 175.938 174.600 -0.254 0.000 1.019 365 S CA 0.356 58.413 58.200 -0.239 0.000 0.937 365 S CB 0.372 63.457 63.200 -0.192 0.000 0.788 365 S HN 0.468 nan 8.310 nan 0.000 0.511 366 Q N 0.169 119.725 119.800 -0.407 0.000 2.210 366 Q HA 0.515 4.850 4.340 -0.008 0.000 0.252 366 Q C 0.363 176.169 176.000 -0.323 0.000 0.811 366 Q CA 0.179 55.784 55.803 -0.330 0.000 0.953 366 Q CB 0.946 29.523 28.738 -0.269 0.000 1.136 366 Q HN 0.578 nan 8.270 nan 0.000 0.491 367 A N 1.050 123.510 122.820 -0.599 0.000 2.371 367 A HA 0.400 4.716 4.320 -0.008 0.000 0.257 367 A C -0.054 177.476 177.584 -0.089 0.000 1.089 367 A CA -0.178 51.643 52.037 -0.359 0.000 0.794 367 A CB 0.903 19.365 19.000 -0.896 0.000 1.029 367 A HN 0.071 nan 8.150 nan 0.000 0.488 368 S N 1.751 117.528 115.700 0.128 0.000 2.439 368 S HA 0.520 4.985 4.470 -0.008 0.000 0.282 368 S C -0.380 174.330 174.600 0.184 0.000 1.170 368 S CA -0.461 57.814 58.200 0.124 0.000 1.054 368 S CB -0.773 62.517 63.200 0.151 0.000 0.956 368 S HN 0.484 nan 8.310 nan 0.000 0.490 369 L N 4.362 125.650 121.223 0.109 0.000 2.331 369 L HA 0.524 4.859 4.340 -0.008 0.000 0.275 369 L C 1.010 177.958 176.870 0.130 0.000 1.022 369 L CA -0.982 53.953 54.840 0.159 0.000 0.812 369 L CB 1.940 44.047 42.059 0.080 0.000 1.257 369 L HN 0.658 nan 8.230 nan 0.000 0.435 370 T N -2.773 111.873 114.554 0.153 0.000 2.816 370 T HA 0.109 4.454 4.350 -0.008 0.000 0.282 370 T C 1.112 175.879 174.700 0.111 0.000 0.993 370 T CA -0.448 61.721 62.100 0.116 0.000 0.994 370 T CB 1.109 70.048 68.868 0.117 0.000 1.025 370 T HN 0.609 nan 8.240 nan 0.000 0.529 371 T N 0.903 115.512 114.554 0.092 0.000 2.720 371 T HA -0.160 4.185 4.350 -0.008 0.000 0.268 371 T C 2.140 176.907 174.700 0.112 0.000 1.037 371 T CA 1.853 64.001 62.100 0.081 0.000 1.144 371 T CB -0.384 68.523 68.868 0.065 0.000 0.864 371 T HN 0.665 nan 8.240 nan 0.000 0.444 372 Q N 0.683 120.580 119.800 0.162 0.000 2.050 372 Q HA -0.147 4.189 4.340 -0.008 0.000 0.202 372 Q C 2.589 178.773 176.000 0.306 0.000 0.980 372 Q CA 1.372 57.328 55.803 0.254 0.000 0.840 372 Q CB -0.227 28.755 28.738 0.406 0.000 0.898 372 Q HN 0.616 nan 8.270 nan 0.000 0.424 373 Q N 0.185 120.149 119.800 0.275 0.000 2.124 373 Q HA -0.128 4.207 4.340 -0.008 0.000 0.202 373 Q C 2.115 178.229 176.000 0.190 0.000 0.977 373 Q CA 1.245 57.219 55.803 0.285 0.000 0.850 373 Q CB -0.208 28.715 28.738 0.308 0.000 0.901 373 Q HN 0.383 nan 8.270 nan 0.000 0.429 374 A N 0.827 123.717 122.820 0.118 0.000 1.933 374 A HA -0.172 4.143 4.320 -0.008 0.000 0.218 374 A C 2.026 179.612 177.584 0.002 0.000 1.175 374 A CA 1.162 53.218 52.037 0.032 0.000 0.628 374 A CB -0.549 18.458 19.000 0.012 0.000 0.814 374 A HN 0.310 nan 8.150 nan 0.000 0.444 375 I N -0.474 120.127 120.570 0.053 0.000 2.252 375 I HA -0.152 4.013 4.170 -0.008 0.000 0.245 375 I C 2.694 178.844 176.117 0.054 0.000 1.102 375 I CA 1.019 62.341 61.300 0.037 0.000 1.385 375 I CB -0.579 37.484 38.000 0.106 0.000 1.064 375 I HN 0.387 nan 8.210 nan 0.000 0.414 376 G N 1.066 109.993 108.800 0.213 0.000 2.422 376 G HA2 -0.258 3.697 3.960 -0.008 0.000 0.218 376 G HA3 -0.258 3.697 3.960 -0.008 0.000 0.218 376 G C 1.648 176.635 174.900 0.145 0.000 1.146 376 G CA 0.626 45.911 45.100 0.308 0.000 0.769 376 G HN 0.258 nan 8.290 nan 0.000 0.547 377 L N 0.726 122.013 121.223 0.106 0.000 2.072 377 L HA 0.175 4.510 4.340 -0.008 0.000 0.205 377 L C 2.603 179.420 176.870 -0.088 0.000 1.079 377 L CA 2.285 57.158 54.840 0.055 0.000 0.752 377 L CB -0.522 41.517 42.059 -0.033 0.000 0.906 377 L HN 0.253 nan 8.230 nan 0.000 0.436 378 K N -1.524 118.735 120.400 -0.236 0.000 2.152 378 K HA -0.184 4.131 4.320 -0.008 0.000 0.206 378 K C 0.624 176.844 176.600 -0.634 0.000 1.048 378 K CA 1.466 57.484 56.287 -0.450 0.000 0.933 378 K CB -0.089 32.051 32.500 -0.600 0.000 0.721 378 K HN 0.518 nan 8.250 nan 0.000 0.447 379 H N -1.063 117.769 119.070 -0.397 0.000 2.467 379 H HA 0.012 4.563 4.556 -0.008 0.000 0.275 379 H C 0.266 175.288 175.328 -0.509 0.000 1.131 379 H CA -0.330 55.338 56.048 -0.633 0.000 0.989 379 H CB -0.017 28.922 29.762 -1.371 0.000 1.696 379 H HN 0.231 nan 8.280 nan 0.000 0.574 380 Y N 2.095 122.265 120.300 -0.217 0.000 2.040 380 Y HA -0.355 4.189 4.550 -0.009 0.000 0.275 380 Y C 2.343 178.256 175.900 0.023 0.000 1.171 380 Y CA 2.262 60.331 58.100 -0.051 0.000 1.123 380 Y CB 0.009 38.461 38.460 -0.013 0.000 0.963 380 Y HN 0.095 nan 8.280 nan 0.000 0.493 381 S N -0.013 115.773 115.700 0.144 0.000 2.356 381 S HA -0.193 4.272 4.470 -0.008 0.000 0.223 381 S C 1.590 176.225 174.600 0.059 0.000 1.032 381 S CA 1.287 59.542 58.200 0.091 0.000 1.005 381 S CB -0.468 62.807 63.200 0.125 0.000 0.867 381 S HN 0.526 nan 8.310 nan 0.000 0.449 382 D N 0.943 121.383 120.400 0.067 0.000 2.116 382 D HA -0.081 4.554 4.640 -0.008 0.000 0.193 382 D C 1.404 177.875 176.300 0.286 0.000 0.998 382 D CA 0.985 55.069 54.000 0.140 0.000 0.836 382 D CB -0.306 40.575 40.800 0.135 0.000 0.951 382 D HN 0.303 nan 8.370 nan 0.000 0.449 383 F N 0.191 120.157 119.950 0.026 0.000 2.604 383 F HA 0.067 4.589 4.527 -0.010 0.000 0.298 383 F C 2.129 177.915 175.800 -0.023 0.000 1.131 383 F CA 0.152 58.157 58.000 0.009 0.000 1.457 383 F CB -0.704 38.326 39.000 0.049 0.000 1.095 383 F HN 0.003 nan 8.300 nan 0.000 0.574 384 L N -1.059 120.229 121.223 0.109 0.000 2.567 384 L HA 0.087 4.422 4.340 -0.008 0.000 0.225 384 L C 0.697 177.599 176.870 0.053 0.000 1.119 384 L CA 0.289 55.144 54.840 0.025 0.000 0.871 384 L CB -0.000 42.014 42.059 -0.075 0.000 1.036 384 L HN -0.085 nan 8.230 nan 0.000 0.459 385 E N 0.687 120.936 120.200 0.083 0.000 2.231 385 E HA 0.365 4.710 4.350 -0.008 0.000 0.277 385 E C -0.432 176.209 176.600 0.068 0.000 0.999 385 E CA -0.533 55.910 56.400 0.071 0.000 0.827 385 E CB 1.553 31.298 29.700 0.076 0.000 1.101 385 E HN 0.149 nan 8.360 nan 0.000 0.393 386 R N 1.904 122.435 120.500 0.052 0.000 2.536 386 R HA 0.462 4.797 4.340 -0.008 0.000 0.279 386 R C 0.158 176.486 176.300 0.046 0.000 1.001 386 R CA -0.532 55.595 56.100 0.045 0.000 1.027 386 R CB 1.141 31.464 30.300 0.038 0.000 1.096 386 R HN 0.485 nan 8.270 nan 0.000 0.502 387 M N 1.010 120.636 119.600 0.044 0.000 2.537 387 M HA 0.573 5.048 4.480 -0.008 0.000 0.324 387 M C -2.505 173.825 176.300 0.050 0.000 1.187 387 M CA -2.337 52.991 55.300 0.046 0.000 0.993 387 M CB 1.986 34.612 32.600 0.044 0.000 1.666 387 M HN 0.237 nan 8.290 nan 0.000 0.461 388 P HA 0.066 nan 4.420 nan 0.000 0.268 388 P C -0.127 177.218 177.300 0.074 0.000 1.205 388 P CA -0.041 63.089 63.100 0.051 0.000 0.771 388 P CB 0.536 32.262 31.700 0.043 0.000 0.858 389 R N 1.966 122.517 120.500 0.085 0.000 2.170 389 R HA -0.212 4.123 4.340 -0.008 0.000 0.242 389 R C 1.099 177.518 176.300 0.199 0.000 1.145 389 R CA 1.589 57.785 56.100 0.161 0.000 0.984 389 R CB -0.811 29.544 30.300 0.092 0.000 0.869 389 R HN 0.262 nan 8.270 nan 0.000 0.455 390 E N 1.324 121.594 120.200 0.118 0.000 2.085 390 E HA -0.225 4.120 4.350 -0.008 0.000 0.194 390 E C 1.840 178.490 176.600 0.084 0.000 0.994 390 E CA 1.821 58.282 56.400 0.101 0.000 0.801 390 E CB -0.165 29.571 29.700 0.061 0.000 0.743 390 E HN 0.652 nan 8.360 nan 0.000 0.453 391 E N 0.072 120.314 120.200 0.069 0.000 2.106 391 E HA -0.153 4.192 4.350 -0.008 0.000 0.192 391 E C 1.910 178.533 176.600 0.039 0.000 0.984 391 E CA 0.943 57.375 56.400 0.052 0.000 0.806 391 E CB -0.106 29.623 29.700 0.048 0.000 0.750 391 E HN 0.249 nan 8.360 nan 0.000 0.458 392 A N 0.238 123.085 122.820 0.044 0.000 1.972 392 A HA -0.161 4.154 4.320 -0.008 0.000 0.219 392 A C 2.331 179.809 177.584 -0.176 0.000 1.169 392 A CA 1.882 53.893 52.037 -0.042 0.000 0.635 392 A CB -0.830 18.178 19.000 0.014 0.000 0.810 392 A HN 0.330 nan 8.150 nan 0.000 0.446 393 T N 0.187 114.700 114.554 -0.068 0.000 2.737 393 T HA -0.132 4.214 4.350 -0.008 0.000 0.265 393 T C 1.719 176.379 174.700 -0.067 0.000 1.038 393 T CA 1.623 63.672 62.100 -0.085 0.000 1.144 393 T CB -0.281 68.644 68.868 0.096 0.000 0.866 393 T HN 0.693 nan 8.240 nan 0.000 0.434 394 E N 0.609 120.798 120.200 -0.019 0.000 2.110 394 E HA -0.069 4.276 4.350 -0.008 0.000 0.193 394 E C 2.136 178.717 176.600 -0.032 0.000 0.988 394 E CA 0.889 57.278 56.400 -0.019 0.000 0.804 394 E CB -0.277 29.430 29.700 0.012 0.000 0.745 394 E HN 0.490 nan 8.360 nan 0.000 0.458 395 I N 1.109 121.684 120.570 0.008 0.000 2.233 395 I HA -0.202 3.963 4.170 -0.008 0.000 0.243 395 I C 2.753 178.868 176.117 -0.002 0.000 1.093 395 I CA 0.798 62.152 61.300 0.091 0.000 1.380 395 I CB -0.175 37.921 38.000 0.161 0.000 1.067 395 I HN 0.071 nan 8.210 nan 0.000 0.413 396 E N 1.037 121.184 120.200 -0.088 0.000 2.058 396 E HA -0.255 4.090 4.350 -0.008 0.000 0.194 396 E C 2.081 178.624 176.600 -0.094 0.000 0.997 396 E CA 1.548 57.880 56.400 -0.114 0.000 0.801 396 E CB -0.082 29.471 29.700 -0.245 0.000 0.746 396 E HN 0.430 nan 8.360 nan 0.000 0.450 397 Q N -0.123 119.616 119.800 -0.102 0.000 2.124 397 Q HA -0.100 4.235 4.340 -0.008 0.000 0.202 397 Q C 2.263 178.182 176.000 -0.136 0.000 0.977 397 Q CA 1.842 57.588 55.803 -0.096 0.000 0.850 397 Q CB -0.690 28.002 28.738 -0.076 0.000 0.901 397 Q HN 0.329 nan 8.270 nan 0.000 0.429 398 T N 0.919 115.350 114.554 -0.205 0.000 2.746 398 T HA -0.083 4.263 4.350 -0.008 0.000 0.267 398 T C 2.127 176.642 174.700 -0.308 0.000 1.039 398 T CA 1.311 63.189 62.100 -0.371 0.000 1.142 398 T CB -0.201 68.189 68.868 -0.796 0.000 0.866 398 T HN 0.038 nan 8.240 nan 0.000 0.444 399 V N 1.385 121.188 119.914 -0.186 0.000 2.307 399 V HA -0.187 3.929 4.120 -0.008 0.000 0.245 399 V C 2.663 178.725 176.094 -0.052 0.000 1.045 399 V CA 1.739 64.003 62.300 -0.059 0.000 1.024 399 V CB -0.713 31.140 31.823 0.049 0.000 0.651 399 V HN 0.465 nan 8.190 nan 0.000 0.449 400 Q N 0.575 120.336 119.800 -0.065 0.000 2.112 400 Q HA -0.293 4.042 4.340 -0.008 0.000 0.206 400 Q C 2.430 178.377 176.000 -0.087 0.000 0.987 400 Q CA 2.842 58.601 55.803 -0.073 0.000 0.858 400 Q CB -0.231 28.466 28.738 -0.069 0.000 0.905 400 Q HN 0.687 nan 8.270 nan 0.000 0.420 401 K N 0.259 120.606 120.400 -0.089 0.000 2.032 401 K HA -0.079 4.236 4.320 -0.008 0.000 0.209 401 K C 2.036 178.604 176.600 -0.053 0.000 1.048 401 K CA 1.629 57.869 56.287 -0.080 0.000 0.927 401 K CB -1.419 31.026 32.500 -0.092 0.000 0.712 401 K HN 0.508 nan 8.250 nan 0.000 0.441 402 A N 0.887 123.684 122.820 -0.039 0.000 1.933 402 A HA 0.277 4.592 4.320 -0.008 0.000 0.218 402 A C 2.768 180.435 177.584 0.138 0.000 1.175 402 A CA 2.068 54.134 52.037 0.049 0.000 0.628 402 A CB -0.779 18.244 19.000 0.039 0.000 0.814 402 A HN 0.872 nan 8.150 nan 0.000 0.444 403 A N -0.471 122.354 122.820 0.008 0.000 1.832 403 A HA -0.195 4.120 4.320 -0.008 0.000 0.214 403 A C 2.029 179.303 177.584 -0.516 0.000 1.200 403 A CA 1.507 53.422 52.037 -0.203 0.000 0.610 403 A CB -0.768 18.128 19.000 -0.174 0.000 0.842 403 A HN 0.585 nan 8.150 nan 0.000 0.444 404 Q N -0.378 119.246 119.800 -0.294 0.000 2.443 404 Q HA -0.099 4.236 4.340 -0.008 0.000 0.213 404 Q C 2.160 178.042 176.000 -0.197 0.000 0.982 404 Q CA 0.767 56.411 55.803 -0.265 0.000 0.894 404 Q CB -0.433 28.205 28.738 -0.166 0.000 0.947 404 Q HN 0.704 nan 8.270 nan 0.000 0.480 405 A N 1.150 123.904 122.820 -0.109 0.000 1.902 405 A HA -0.173 4.142 4.320 -0.008 0.000 0.217 405 A C 1.598 179.241 177.584 0.098 0.000 1.181 405 A CA 1.419 53.476 52.037 0.034 0.000 0.623 405 A CB -0.584 18.499 19.000 0.138 0.000 0.818 405 A HN 0.556 nan 8.150 nan 0.000 0.443 406 F N -2.436 117.503 119.950 -0.018 0.000 2.727 406 F HA 0.433 4.955 4.527 -0.008 0.000 0.302 406 F C 0.129 175.929 175.800 -0.001 0.000 1.097 406 F CA -0.464 57.530 58.000 -0.010 0.000 1.330 406 F CB -0.008 38.986 39.000 -0.010 0.000 1.084 406 F HN 0.163 nan 8.300 nan 0.000 0.578 407 N N 0.697 119.202 118.700 -0.325 0.000 3.321 407 N HA -0.038 4.698 4.740 -0.008 0.000 0.217 407 N C 0.272 175.641 175.510 -0.235 0.000 1.405 407 N CA 0.718 53.639 53.050 -0.216 0.000 0.799 407 N CB 0.774 39.140 38.487 -0.200 0.000 1.619 407 N HN 0.095 nan 8.380 nan 0.000 0.648 408 S N 0.026 115.638 115.700 -0.147 0.000 2.537 408 S HA -0.015 4.450 4.470 -0.008 0.000 0.240 408 S C 1.685 176.171 174.600 -0.190 0.000 0.981 408 S CA 1.078 59.188 58.200 -0.150 0.000 0.948 408 S CB -0.062 63.082 63.200 -0.094 0.000 0.759 408 S HN 0.507 nan 8.310 nan 0.000 0.531 409 G N 1.026 109.698 108.800 -0.213 0.000 2.623 409 G HA2 0.245 4.200 3.960 -0.008 0.000 0.214 409 G HA3 0.245 4.200 3.960 -0.008 0.000 0.214 409 G C 0.439 174.837 174.900 -0.836 0.000 1.138 409 G CA -0.422 44.412 45.100 -0.443 0.000 0.794 409 G HN 0.504 nan 8.290 nan 0.000 0.535 410 L N 1.318 122.194 121.223 -0.579 0.000 2.584 410 L HA 0.112 4.447 4.340 -0.008 0.000 0.272 410 L C -0.054 176.613 176.870 -0.338 0.000 1.195 410 L CA -0.565 54.006 54.840 -0.448 0.000 0.920 410 L CB 0.768 42.638 42.059 -0.315 0.000 1.173 410 L HN 0.061 nan 8.230 nan 0.000 0.489 411 L N 5.437 126.474 121.223 -0.309 0.000 2.260 411 L HA 0.343 4.678 4.340 -0.008 0.000 0.289 411 L C -0.551 176.250 176.870 -0.116 0.000 1.057 411 L CA 0.152 54.868 54.840 -0.207 0.000 0.811 411 L CB 0.736 42.644 42.059 -0.251 0.000 1.184 411 L HN 0.593 nan 8.230 nan 0.000 0.429 412 C N 4.387 123.650 119.300 -0.061 0.000 2.379 412 C HA 0.801 5.256 4.460 -0.008 0.000 0.323 412 C C -0.217 174.801 174.990 0.047 0.000 1.262 412 C CA -0.987 58.029 59.018 -0.003 0.000 1.581 412 C CB 1.174 28.896 27.740 -0.029 0.000 2.221 412 C HN 0.684 nan 8.230 nan 0.000 0.497 413 V N 3.138 123.114 119.914 0.104 0.000 2.777 413 V HA 0.804 4.919 4.120 -0.008 0.000 0.306 413 V C -0.165 175.994 176.094 0.108 0.000 1.112 413 V CA -0.152 62.221 62.300 0.123 0.000 0.917 413 V CB 1.834 33.775 31.823 0.198 0.000 1.018 413 V HN 1.163 nan 8.190 nan 0.000 0.426 414 A N 5.737 128.579 122.820 0.037 0.000 2.409 414 A HA 0.605 4.920 4.320 -0.008 0.000 0.267 414 A C 0.435 178.063 177.584 0.074 0.000 1.127 414 A CA 0.038 52.044 52.037 -0.052 0.000 0.795 414 A CB -0.063 18.680 19.000 -0.430 0.000 1.061 414 A HN 1.117 nan 8.150 nan 0.000 0.502 415 C N 1.330 120.595 119.300 -0.058 0.000 3.036 415 C HA 0.913 5.368 4.460 -0.008 0.000 0.227 415 C C 1.840 176.723 174.990 -0.179 0.000 2.998 415 C CA 0.448 59.407 59.018 -0.100 0.000 1.926 415 C CB -0.368 27.279 27.740 -0.156 0.000 3.074 415 C HN 1.733 nan 8.230 nan 0.000 0.408 416 G N 1.151 109.768 108.800 -0.305 0.000 2.582 416 G HA2 -0.330 3.625 3.960 -0.008 0.000 0.300 416 G HA3 -0.330 3.625 3.960 -0.008 0.000 0.300 416 G C 1.118 175.954 174.900 -0.107 0.000 1.300 416 G CA 1.525 46.478 45.100 -0.246 0.000 0.959 416 G HN 1.606 nan 8.290 nan 0.000 0.548 417 S N -1.360 114.298 115.700 -0.070 0.000 2.402 417 S HA -0.239 4.226 4.470 -0.008 0.000 0.233 417 S C 2.004 176.601 174.600 -0.005 0.000 1.030 417 S CA 2.381 60.563 58.200 -0.030 0.000 1.003 417 S CB -0.479 62.716 63.200 -0.009 0.000 0.813 417 S HN 1.145 nan 8.310 nan 0.000 0.477 418 Y N 2.602 122.848 120.300 -0.089 0.000 2.114 418 Y HA -0.084 4.461 4.550 -0.008 0.000 0.284 418 Y C 2.825 178.689 175.900 -0.060 0.000 1.143 418 Y CA 1.988 60.050 58.100 -0.065 0.000 1.135 418 Y CB -0.468 37.954 38.460 -0.064 0.000 0.980 418 Y HN 0.199 nan 8.280 nan 0.000 0.499 419 R N 0.355 120.880 120.500 0.043 0.000 2.120 419 R HA -0.086 4.249 4.340 -0.008 0.000 0.234 419 R C 1.955 178.185 176.300 -0.115 0.000 1.123 419 R CA 1.242 57.321 56.100 -0.035 0.000 0.975 419 R CB -0.137 30.179 30.300 0.026 0.000 0.866 419 R HN 0.311 nan 8.270 nan 0.000 0.446 420 R N -0.585 119.846 120.500 -0.114 0.000 2.323 420 R HA 0.058 4.394 4.340 -0.008 0.000 0.198 420 R C 0.803 177.026 176.300 -0.128 0.000 0.988 420 R CA 0.646 56.670 56.100 -0.126 0.000 1.041 420 R CB 0.269 30.500 30.300 -0.116 0.000 0.926 420 R HN 0.500 nan 8.270 nan 0.000 0.476 421 G N 1.718 110.411 108.800 -0.177 0.000 2.148 421 G HA2 -0.265 3.690 3.960 -0.008 0.000 0.254 421 G HA3 -0.265 3.690 3.960 -0.008 0.000 0.254 421 G C -0.086 174.729 174.900 -0.141 0.000 0.981 421 G CA -0.075 44.910 45.100 -0.192 0.000 0.670 421 G HN 0.113 nan 8.290 nan 0.000 0.528 422 K N 0.047 120.383 120.400 -0.106 0.000 2.380 422 K HA 0.514 4.829 4.320 -0.008 0.000 0.267 422 K C 1.621 178.190 176.600 -0.052 0.000 0.990 422 K CA 0.342 56.595 56.287 -0.056 0.000 0.946 422 K CB 0.449 32.934 32.500 -0.026 0.000 0.937 422 K HN 0.497 nan 8.250 nan 0.000 0.491 423 A N 1.510 124.314 122.820 -0.026 0.000 2.014 423 A HA -0.060 4.255 4.320 -0.008 0.000 0.218 423 A C 0.883 178.474 177.584 0.011 0.000 1.163 423 A CA 1.641 53.670 52.037 -0.012 0.000 0.652 423 A CB -0.269 18.728 19.000 -0.005 0.000 0.808 423 A HN 0.785 nan 8.150 nan 0.000 0.449 424 T N -4.275 110.290 114.554 0.019 0.000 2.906 424 T HA 0.573 4.918 4.350 -0.008 0.000 0.295 424 T C -0.846 173.878 174.700 0.040 0.000 1.061 424 T CA -0.860 61.261 62.100 0.035 0.000 1.000 424 T CB 1.493 70.380 68.868 0.032 0.000 1.103 424 T HN 0.185 nan 8.240 nan 0.000 0.486 425 C N 1.415 120.746 119.300 0.052 0.000 2.455 425 C HA 0.787 5.243 4.460 -0.008 0.000 0.320 425 C C 1.952 176.959 174.990 0.027 0.000 1.226 425 C CA -0.357 58.688 59.018 0.045 0.000 1.569 425 C CB 1.044 28.828 27.740 0.073 0.000 2.200 425 C HN 1.207 nan 8.230 nan 0.000 0.491 426 G N 1.050 109.858 108.800 0.014 0.000 2.448 426 G HA2 0.168 4.123 3.960 -0.008 0.000 0.218 426 G HA3 0.168 4.123 3.960 -0.008 0.000 0.218 426 G C 0.143 175.033 174.900 -0.018 0.000 1.135 426 G CA 1.374 46.479 45.100 0.008 0.000 0.784 426 G HN 0.904 nan 8.290 nan 0.000 0.543 427 D N -2.228 118.154 120.400 -0.030 0.000 2.851 427 D HA 0.326 4.961 4.640 -0.008 0.000 0.339 427 D C -1.297 174.971 176.300 -0.053 0.000 1.347 427 D CA -0.740 53.225 54.000 -0.059 0.000 0.888 427 D CB 1.050 41.793 40.800 -0.095 0.000 1.431 427 D HN -0.053 nan 8.370 nan 0.000 0.509 428 V N 0.509 120.388 119.914 -0.059 0.000 2.409 428 V HA 0.419 4.534 4.120 -0.008 0.000 0.291 428 V C -0.959 175.089 176.094 -0.078 0.000 1.020 428 V CA -0.714 61.542 62.300 -0.073 0.000 0.848 428 V CB 1.443 33.239 31.823 -0.044 0.000 0.990 428 V HN 0.456 nan 8.190 nan 0.000 0.430 429 D N 4.271 124.557 120.400 -0.190 0.000 2.427 429 D HA 0.386 5.021 4.640 -0.008 0.000 0.226 429 D C -0.638 175.555 176.300 -0.178 0.000 1.076 429 D CA -0.083 53.699 54.000 -0.364 0.000 0.849 429 D CB 2.348 42.522 40.800 -1.044 0.000 1.052 429 D HN 0.254 nan 8.370 nan 0.000 0.515 430 V N 3.411 123.444 119.914 0.198 0.000 2.370 430 V HA 0.297 4.412 4.120 -0.008 0.000 0.283 430 V C 0.275 176.646 176.094 0.463 0.000 1.023 430 V CA -0.861 61.592 62.300 0.254 0.000 0.857 430 V CB 2.045 33.969 31.823 0.169 0.000 0.985 430 V HN 0.397 nan 8.190 nan 0.000 0.443 431 L N 6.646 128.118 121.223 0.415 0.000 2.289 431 L HA 0.663 4.998 4.340 -0.008 0.000 0.285 431 L C -0.852 176.139 176.870 0.201 0.000 1.049 431 L CA -0.199 54.862 54.840 0.368 0.000 0.804 431 L CB 0.949 43.278 42.059 0.449 0.000 1.195 431 L HN 0.552 nan 8.230 nan 0.000 0.428 432 I N 4.593 125.233 120.570 0.116 0.000 2.498 432 I HA 0.483 4.648 4.170 -0.008 0.000 0.290 432 I C -0.188 175.920 176.117 -0.014 0.000 1.032 432 I CA -0.243 61.067 61.300 0.017 0.000 1.073 432 I CB 2.195 40.173 38.000 -0.036 0.000 1.251 432 I HN 0.611 nan 8.210 nan 0.000 0.426 433 T N 3.121 117.629 114.554 -0.078 0.000 2.645 433 T HA 0.466 4.811 4.350 -0.008 0.000 0.300 433 T C -1.927 172.731 174.700 -0.071 0.000 1.210 433 T CA -0.404 61.645 62.100 -0.086 0.000 1.034 433 T CB 1.630 70.380 68.868 -0.197 0.000 1.537 433 T HN 0.617 nan 8.240 nan 0.000 0.492 434 H N 0.378 119.365 119.070 -0.138 0.000 3.042 434 H HA 0.357 4.908 4.556 -0.008 0.000 0.345 434 H C -2.495 172.599 175.328 -0.389 0.000 1.052 434 H CA -1.502 54.429 56.048 -0.195 0.000 1.311 434 H CB 2.452 32.160 29.762 -0.090 0.000 1.810 434 H HN 0.285 nan 8.280 nan 0.000 0.505 435 P HA -0.142 nan 4.420 nan 0.000 0.220 435 P C 0.703 177.721 177.300 -0.470 0.000 1.144 435 P CA 1.575 64.076 63.100 -0.999 0.000 0.800 435 P CB 0.269 31.603 31.700 -0.609 0.000 0.772 436 D N -2.097 118.251 120.400 -0.086 0.000 2.363 436 D HA 0.054 4.689 4.640 -0.008 0.000 0.226 436 D C 1.414 177.658 176.300 -0.094 0.000 1.020 436 D CA 0.690 54.599 54.000 -0.151 0.000 0.892 436 D CB -1.200 39.436 40.800 -0.274 0.000 0.900 436 D HN 0.135 nan 8.370 nan 0.000 0.531 437 G N -0.656 108.118 108.800 -0.043 0.000 2.168 437 G HA2 -0.314 3.641 3.960 -0.008 0.000 0.257 437 G HA3 -0.314 3.641 3.960 -0.008 0.000 0.257 437 G C 1.066 176.073 174.900 0.178 0.000 0.997 437 G CA 1.031 46.179 45.100 0.081 0.000 0.708 437 G HN 0.887 nan 8.290 nan 0.000 0.520 438 R N -1.812 118.790 120.500 0.170 0.000 2.709 438 R HA 0.545 4.880 4.340 -0.008 0.000 0.200 438 R C 1.941 178.235 176.300 -0.009 0.000 0.974 438 R CA 1.411 57.593 56.100 0.138 0.000 1.416 438 R CB -0.617 29.688 30.300 0.009 0.000 1.709 438 R HN 0.704 nan 8.270 nan 0.000 0.546 439 S N 1.585 117.229 115.700 -0.094 0.000 2.727 439 S HA -0.048 4.417 4.470 -0.008 0.000 0.226 439 S C 1.371 175.980 174.600 0.014 0.000 0.963 439 S CA 0.699 58.805 58.200 -0.157 0.000 0.950 439 S CB -0.511 62.404 63.200 -0.475 0.000 0.779 439 S HN 0.835 nan 8.310 nan 0.000 0.532 440 H N -0.145 118.918 119.070 -0.011 0.000 2.582 440 H HA 0.259 4.810 4.556 -0.008 0.000 0.269 440 H C 0.999 176.334 175.328 0.012 0.000 0.962 440 H CA 0.234 56.290 56.048 0.013 0.000 1.230 440 H CB -0.725 29.052 29.762 0.025 0.000 1.445 440 H HN 0.303 nan 8.280 nan 0.000 0.528 441 R N 1.844 121.964 120.500 -0.633 0.000 2.502 441 R HA 0.249 4.584 4.340 -0.008 0.000 0.292 441 R C 1.350 177.579 176.300 -0.119 0.000 0.998 441 R CA 0.648 56.514 56.100 -0.391 0.000 1.056 441 R CB -1.783 28.313 30.300 -0.340 0.000 0.939 441 R HN 0.782 nan 8.270 nan 0.000 0.411 442 G N 1.782 110.565 108.800 -0.029 0.000 2.386 442 G HA2 -0.228 3.728 3.960 -0.008 0.000 0.295 442 G HA3 -0.228 3.728 3.960 -0.008 0.000 0.295 442 G C 0.720 175.655 174.900 0.058 0.000 0.979 442 G CA 0.902 46.028 45.100 0.044 0.000 1.193 442 G HN 1.743 nan 8.290 nan 0.000 0.508 443 I N -4.619 115.988 120.570 0.061 0.000 3.939 443 I HA 0.365 4.530 4.170 -0.008 0.000 0.313 443 I C 2.137 178.314 176.117 0.100 0.000 1.274 443 I CA -0.243 61.127 61.300 0.117 0.000 1.301 443 I CB -0.151 37.958 38.000 0.181 0.000 1.105 443 I HN 0.123 nan 8.210 nan 0.000 0.427 444 F N 2.919 122.925 119.950 0.094 0.000 2.087 444 F HA -0.293 4.230 4.527 -0.007 0.000 0.299 444 F C 3.098 178.897 175.800 -0.003 0.000 1.100 444 F CA 2.366 60.402 58.000 0.061 0.000 1.226 444 F CB -0.446 38.599 39.000 0.076 0.000 0.983 444 F HN 0.333 nan 8.300 nan 0.000 0.479 445 S N 0.464 116.278 115.700 0.190 0.000 2.368 445 S HA -0.325 4.140 4.470 -0.008 0.000 0.226 445 S C 2.179 176.753 174.600 -0.043 0.000 1.044 445 S CA 2.839 61.075 58.200 0.059 0.000 1.062 445 S CB -1.241 61.977 63.200 0.029 0.000 0.931 445 S HN 0.357 nan 8.310 nan 0.000 0.440 446 R N 0.278 120.688 120.500 -0.150 0.000 2.062 446 R HA 0.258 4.594 4.340 -0.008 0.000 0.231 446 R C 2.373 178.455 176.300 -0.363 0.000 1.136 446 R CA 1.701 57.558 56.100 -0.405 0.000 0.948 446 R CB -1.625 28.150 30.300 -0.874 0.000 0.845 446 R HN 0.630 nan 8.270 nan 0.000 0.430 447 L N 0.875 121.996 121.223 -0.170 0.000 1.971 447 L HA -0.103 4.232 4.340 -0.008 0.000 0.215 447 L C 2.557 179.442 176.870 0.025 0.000 1.072 447 L CA 2.085 56.976 54.840 0.085 0.000 0.758 447 L CB -0.562 41.635 42.059 0.229 0.000 0.889 447 L HN 0.439 nan 8.230 nan 0.000 0.433 448 L N -0.464 120.767 121.223 0.014 0.000 2.081 448 L HA -0.264 4.071 4.340 -0.008 0.000 0.212 448 L C 2.488 179.330 176.870 -0.046 0.000 1.080 448 L CA 1.844 56.639 54.840 -0.074 0.000 0.754 448 L CB -1.020 40.975 42.059 -0.107 0.000 0.893 448 L HN 0.528 nan 8.230 nan 0.000 0.433 449 D N 0.005 120.379 120.400 -0.044 0.000 2.117 449 D HA -0.164 4.471 4.640 -0.008 0.000 0.198 449 D C 2.224 178.506 176.300 -0.030 0.000 0.982 449 D CA 1.737 55.713 54.000 -0.040 0.000 0.828 449 D CB 0.279 41.041 40.800 -0.063 0.000 0.967 449 D HN 0.402 nan 8.370 nan 0.000 0.464 450 S N 0.570 116.244 115.700 -0.044 0.000 2.368 450 S HA -0.118 4.347 4.470 -0.008 0.000 0.224 450 S C 2.493 177.109 174.600 0.027 0.000 1.029 450 S CA 0.540 58.732 58.200 -0.014 0.000 0.988 450 S CB -0.868 62.327 63.200 -0.007 0.000 0.838 450 S HN 0.314 nan 8.310 nan 0.000 0.462 451 L N 0.757 122.009 121.223 0.049 0.000 2.191 451 L HA -0.032 4.303 4.340 -0.008 0.000 0.212 451 L C 3.065 180.015 176.870 0.134 0.000 1.103 451 L CA 1.246 56.158 54.840 0.121 0.000 0.769 451 L CB -0.391 41.770 42.059 0.170 0.000 0.908 451 L HN 0.305 nan 8.230 nan 0.000 0.438 452 R N -0.581 119.959 120.500 0.066 0.000 2.093 452 R HA -0.116 4.219 4.340 -0.008 0.000 0.224 452 R C 2.721 179.054 176.300 0.056 0.000 1.101 452 R CA 1.253 57.388 56.100 0.059 0.000 0.979 452 R CB -0.528 29.791 30.300 0.031 0.000 0.877 452 R HN 0.415 nan 8.270 nan 0.000 0.441 453 Q N 1.957 121.780 119.800 0.038 0.000 2.077 453 Q HA -0.239 4.096 4.340 -0.008 0.000 0.206 453 Q C 1.648 177.673 176.000 0.042 0.000 0.989 453 Q CA 2.102 57.922 55.803 0.029 0.000 0.853 453 Q CB -0.907 27.839 28.738 0.013 0.000 0.907 453 Q HN 0.781 nan 8.270 nan 0.000 0.418 454 E N -1.213 119.020 120.200 0.055 0.000 2.512 454 E HA 0.330 4.675 4.350 -0.008 0.000 0.195 454 E C 1.245 177.903 176.600 0.097 0.000 1.083 454 E CA 0.236 56.674 56.400 0.062 0.000 0.873 454 E CB -0.289 29.439 29.700 0.047 0.000 0.897 454 E HN 0.776 nan 8.360 nan 0.000 0.514 455 G N 1.080 109.941 108.800 0.102 0.000 2.168 455 G HA2 -0.378 3.578 3.960 -0.008 0.000 0.257 455 G HA3 -0.378 3.578 3.960 -0.008 0.000 0.257 455 G C 0.291 175.282 174.900 0.151 0.000 0.997 455 G CA 0.411 45.574 45.100 0.105 0.000 0.708 455 G HN 0.449 nan 8.290 nan 0.000 0.520 456 F N 0.379 120.338 119.950 0.015 0.000 2.163 456 F HA 0.337 4.860 4.527 -0.007 0.000 0.297 456 F C 1.506 177.325 175.800 0.033 0.000 1.094 456 F CA 0.724 58.732 58.000 0.013 0.000 1.290 456 F CB 0.010 39.014 39.000 0.006 0.000 1.017 456 F HN 0.147 nan 8.300 nan 0.000 0.483 457 L N 1.198 122.422 121.223 0.001 0.000 2.331 457 L HA 0.177 4.512 4.340 -0.008 0.000 0.278 457 L C 1.377 178.248 176.870 0.002 0.000 1.106 457 L CA 0.314 55.113 54.840 -0.069 0.000 0.824 457 L CB 1.216 43.292 42.059 0.027 0.000 1.142 457 L HN 0.202 nan 8.230 nan 0.000 0.443 458 T N -2.450 112.113 114.554 0.015 0.000 3.000 458 T HA 0.225 4.570 4.350 -0.008 0.000 0.248 458 T C 0.095 174.852 174.700 0.095 0.000 1.034 458 T CA -0.097 62.056 62.100 0.088 0.000 1.060 458 T CB 0.291 69.275 68.868 0.194 0.000 0.983 458 T HN 0.576 nan 8.240 nan 0.000 0.482 459 D N 0.690 121.142 120.400 0.087 0.000 2.736 459 D HA 0.502 5.137 4.640 -0.008 0.000 0.223 459 D C -1.919 174.422 176.300 0.070 0.000 1.231 459 D CA -0.696 53.353 54.000 0.082 0.000 0.818 459 D CB 1.527 42.387 40.800 0.100 0.000 1.587 459 D HN 0.016 nan 8.370 nan 0.000 0.463 460 D N 1.188 121.619 120.400 0.052 0.000 2.278 460 D HA 0.343 4.978 4.640 -0.008 0.000 0.245 460 D C 0.468 176.695 176.300 -0.121 0.000 1.052 460 D CA -0.460 53.539 54.000 -0.001 0.000 0.834 460 D CB 2.388 43.264 40.800 0.127 0.000 1.194 460 D HN 0.268 nan 8.370 nan 0.000 0.481 461 L N 0.495 121.535 121.223 -0.304 0.000 2.349 461 L HA 0.211 4.546 4.340 -0.008 0.000 0.200 461 L C 0.286 177.070 176.870 -0.144 0.000 1.064 461 L CA 0.459 55.122 54.840 -0.294 0.000 0.821 461 L CB 0.463 42.072 42.059 -0.751 0.000 1.027 461 L HN 0.115 nan 8.230 nan 0.000 0.476 462 V N -0.537 119.242 119.914 -0.226 0.000 2.524 462 V HA 0.413 4.528 4.120 -0.008 0.000 0.297 462 V C -0.759 175.226 176.094 -0.182 0.000 1.035 462 V CA -0.327 61.910 62.300 -0.105 0.000 0.867 462 V CB 1.590 33.407 31.823 -0.010 0.000 1.004 462 V HN 0.138 nan 8.190 nan 0.000 0.426 463 S N 4.043 119.691 115.700 -0.087 0.000 2.417 463 S HA 0.212 4.677 4.470 -0.008 0.000 0.189 463 S C -0.563 174.013 174.600 -0.040 0.000 1.005 463 S CA -0.469 57.697 58.200 -0.056 0.000 1.116 463 S CB 0.775 64.042 63.200 0.112 0.000 1.343 463 S HN 0.818 nan 8.310 nan 0.000 0.406 464 Q N 2.734 122.495 119.800 -0.065 0.000 2.815 464 Q HA 0.202 4.537 4.340 -0.008 0.000 0.235 464 Q C 0.663 176.646 176.000 -0.028 0.000 1.354 464 Q CA 0.060 55.846 55.803 -0.029 0.000 0.953 464 Q CB 0.165 28.893 28.738 -0.017 0.000 1.613 464 Q HN 0.692 nan 8.270 nan 0.000 0.572 465 E N 1.105 121.300 120.200 -0.009 0.000 2.482 465 E HA -0.134 4.211 4.350 -0.008 0.000 0.196 465 E C 0.985 177.600 176.600 0.026 0.000 1.047 465 E CA 0.376 56.783 56.400 0.012 0.000 0.869 465 E CB 0.403 30.118 29.700 0.025 0.000 0.836 465 E HN 0.599 nan 8.360 nan 0.000 0.520 466 E N 0.959 121.171 120.200 0.020 0.000 2.489 466 E HA -0.061 4.284 4.350 -0.008 0.000 0.193 466 E C 0.179 176.794 176.600 0.025 0.000 1.057 466 E CA 0.210 56.623 56.400 0.021 0.000 0.866 466 E CB -0.047 29.663 29.700 0.018 0.000 0.916 466 E HN -0.030 nan 8.360 nan 0.000 0.500 467 N N 0.785 119.502 118.700 0.029 0.000 2.424 467 N HA 0.206 4.941 4.740 -0.008 0.000 0.271 467 N C 0.614 176.158 175.510 0.057 0.000 0.985 467 N CA -0.059 53.012 53.050 0.036 0.000 0.921 467 N CB 1.537 40.043 38.487 0.032 0.000 1.149 467 N HN 0.036 nan 8.380 nan 0.000 0.492 468 G N 1.696 110.528 108.800 0.055 0.000 2.679 468 G HA2 -0.119 3.836 3.960 -0.008 0.000 0.212 468 G HA3 -0.119 3.836 3.960 -0.008 0.000 0.212 468 G C 0.661 175.614 174.900 0.088 0.000 1.137 468 G CA 0.421 45.562 45.100 0.068 0.000 0.787 468 G HN 0.551 nan 8.290 nan 0.000 0.534 469 Q N 0.003 119.853 119.800 0.085 0.000 2.246 469 Q HA 0.112 4.448 4.340 -0.008 0.000 0.202 469 Q C 0.833 176.917 176.000 0.140 0.000 0.883 469 Q CA -0.232 55.631 55.803 0.100 0.000 0.952 469 Q CB 0.192 28.971 28.738 0.068 0.000 1.078 469 Q HN 0.705 nan 8.270 nan 0.000 0.493 470 Q N 1.023 120.914 119.800 0.151 0.000 2.304 470 Q HA -0.122 4.213 4.340 -0.008 0.000 0.315 470 Q C 0.390 176.569 176.000 0.299 0.000 1.075 470 Q CA 0.717 56.598 55.803 0.129 0.000 0.988 470 Q CB 0.619 29.363 28.738 0.010 0.000 1.146 470 Q HN 0.247 nan 8.270 nan 0.000 0.383 471 Q N 2.668 122.599 119.800 0.220 0.000 2.394 471 Q HA 0.081 4.416 4.340 -0.008 0.000 0.218 471 Q C -0.346 175.874 176.000 0.366 0.000 0.907 471 Q CA 0.595 56.588 55.803 0.317 0.000 0.919 471 Q CB 0.616 29.465 28.738 0.184 0.000 1.051 471 Q HN 0.596 nan 8.270 nan 0.000 0.538 472 K N -0.963 119.504 120.400 0.112 0.000 2.443 472 K HA 0.411 4.726 4.320 -0.008 0.000 0.251 472 K C -1.740 174.760 176.600 -0.166 0.000 0.972 472 K CA -0.954 55.393 56.287 0.099 0.000 0.833 472 K CB 1.755 34.300 32.500 0.075 0.000 1.317 472 K HN -0.128 nan 8.250 nan 0.000 0.441 473 Y N 2.319 122.563 120.300 -0.093 0.000 2.373 473 Y HA 0.466 5.012 4.550 -0.007 0.000 0.336 473 Y C -1.937 173.975 175.900 0.020 0.000 0.979 473 Y CA -0.934 57.088 58.100 -0.131 0.000 1.080 473 Y CB 1.481 39.914 38.460 -0.046 0.000 1.190 473 Y HN 0.556 nan 8.280 nan 0.000 0.446 474 L N 7.288 128.020 121.223 -0.818 0.000 2.349 474 L HA 0.884 5.219 4.340 -0.008 0.000 0.278 474 L C 0.111 176.377 176.870 -1.007 0.000 0.996 474 L CA -0.579 53.889 54.840 -0.619 0.000 0.825 474 L CB 1.473 43.365 42.059 -0.278 0.000 1.243 474 L HN 0.905 nan 8.230 nan 0.000 0.412 475 G N 2.338 110.681 108.800 -0.762 0.000 2.846 475 G HA2 0.713 4.668 3.960 -0.008 0.000 0.299 475 G HA3 0.713 4.668 3.960 -0.008 0.000 0.299 475 G C -1.609 173.145 174.900 -0.244 0.000 1.242 475 G CA -0.410 44.402 45.100 -0.480 0.000 0.800 475 G HN 0.204 nan 8.290 nan 0.000 0.538 476 V N -0.148 119.718 119.914 -0.079 0.000 2.709 476 V HA 0.648 4.763 4.120 -0.008 0.000 0.308 476 V C 0.045 176.072 176.094 -0.111 0.000 1.062 476 V CA -0.648 61.604 62.300 -0.081 0.000 0.901 476 V CB 0.831 32.648 31.823 -0.010 0.000 1.003 476 V HN 1.414 nan 8.190 nan 0.000 0.425 477 C N 3.279 122.439 119.300 -0.234 0.000 3.171 477 C HA 0.983 5.438 4.460 -0.008 0.000 0.308 477 C C -0.742 173.981 174.990 -0.444 0.000 1.334 477 C CA -0.928 57.754 59.018 -0.559 0.000 1.473 477 C CB 2.057 29.076 27.740 -1.202 0.000 1.866 477 C HN 1.087 nan 8.230 nan 0.000 0.465 478 R N 1.323 121.518 120.500 -0.508 0.000 2.515 478 R HA 0.645 4.980 4.340 -0.008 0.000 0.278 478 R C -1.459 174.805 176.300 -0.061 0.000 1.107 478 R CA -0.594 55.323 56.100 -0.306 0.000 0.945 478 R CB 1.183 31.187 30.300 -0.493 0.000 1.219 478 R HN 0.932 nan 8.270 nan 0.000 0.434 479 L N 4.872 126.136 121.223 0.067 0.000 2.464 479 L HA 0.373 4.708 4.340 -0.008 0.000 0.264 479 L C -1.816 175.100 176.870 0.077 0.000 1.199 479 L CA -1.740 53.207 54.840 0.178 0.000 0.818 479 L CB 0.482 42.621 42.059 0.133 0.000 1.102 479 L HN 0.498 nan 8.230 nan 0.000 0.473 480 P HA 0.318 nan 4.420 nan 0.000 0.274 480 P C -0.190 177.125 177.300 0.024 0.000 1.256 480 P CA 0.100 63.226 63.100 0.044 0.000 0.795 480 P CB 0.713 32.439 31.700 0.043 0.000 1.038 481 G N 0.212 109.022 108.800 0.017 0.000 2.712 481 G HA2 -0.032 3.923 3.960 -0.008 0.000 0.683 481 G HA3 -0.032 3.923 3.960 -0.008 0.000 0.683 481 G C -2.865 172.039 174.900 0.008 0.000 1.320 481 G CA -0.794 44.314 45.100 0.013 0.000 0.847 481 G HN 0.590 nan 8.290 nan 0.000 0.553 482 P HA 0.472 nan 4.420 nan 0.000 0.276 482 P C 1.060 178.366 177.300 0.010 0.000 1.252 482 P CA 1.311 64.416 63.100 0.010 0.000 0.802 482 P CB 0.784 32.491 31.700 0.012 0.000 1.035 483 G N 0.388 109.195 108.800 0.012 0.000 2.166 483 G HA2 -0.203 3.753 3.960 -0.008 0.000 0.260 483 G HA3 -0.203 3.753 3.960 -0.008 0.000 0.260 483 G C 0.223 175.129 174.900 0.011 0.000 0.986 483 G CA -0.129 44.979 45.100 0.014 0.000 0.683 483 G HN 0.606 nan 8.290 nan 0.000 0.527 484 R N -0.044 120.455 120.500 -0.002 0.000 2.368 484 R HA 0.596 4.931 4.340 -0.008 0.000 0.302 484 R C 0.390 176.666 176.300 -0.040 0.000 1.002 484 R CA -0.597 55.492 56.100 -0.019 0.000 0.929 484 R CB 0.932 31.211 30.300 -0.035 0.000 1.073 484 R HN 0.205 nan 8.270 nan 0.000 0.464 485 R N 1.172 121.654 120.500 -0.029 0.000 2.720 485 R HA 0.344 4.679 4.340 -0.008 0.000 0.272 485 R C -0.273 175.986 176.300 -0.069 0.000 0.991 485 R CA -1.092 55.007 56.100 -0.002 0.000 1.010 485 R CB 0.492 30.827 30.300 0.058 0.000 1.141 485 R HN 0.554 nan 8.270 nan 0.000 0.494 486 H N 1.185 120.247 119.070 -0.013 0.000 2.764 486 H HA 0.238 4.789 4.556 -0.007 0.000 0.341 486 H C 0.142 175.467 175.328 -0.005 0.000 1.072 486 H CA 0.454 56.446 56.048 -0.093 0.000 1.444 486 H CB 0.594 30.156 29.762 -0.333 0.000 1.458 486 H HN -0.062 nan 8.280 nan 0.000 0.572 487 R N 2.517 123.038 120.500 0.035 0.000 2.740 487 R HA 0.407 4.742 4.340 -0.008 0.000 0.282 487 R C -0.094 176.146 176.300 -0.099 0.000 0.969 487 R CA -1.070 55.035 56.100 0.007 0.000 0.918 487 R CB 1.523 31.808 30.300 -0.026 0.000 1.175 487 R HN 0.563 nan 8.270 nan 0.000 0.464 488 R N 1.545 121.901 120.500 -0.239 0.000 2.438 488 R HA 0.284 4.619 4.340 -0.008 0.000 0.287 488 R C -0.363 175.817 176.300 -0.201 0.000 1.077 488 R CA -0.699 55.152 56.100 -0.416 0.000 1.034 488 R CB 0.467 30.402 30.300 -0.608 0.000 0.993 488 R HN 0.316 nan 8.270 nan 0.000 0.459 489 L N 3.020 124.151 121.223 -0.152 0.000 2.409 489 L HA 0.425 4.760 4.340 -0.008 0.000 0.272 489 L C -1.407 175.499 176.870 0.060 0.000 0.980 489 L CA -0.434 54.407 54.840 0.002 0.000 0.826 489 L CB 1.983 44.094 42.059 0.086 0.000 1.268 489 L HN 0.408 nan 8.230 nan 0.000 0.407 490 D N 5.739 126.221 120.400 0.136 0.000 2.375 490 D HA 0.617 5.253 4.640 -0.008 0.000 0.247 490 D C -0.721 175.836 176.300 0.428 0.000 1.061 490 D CA 0.315 54.469 54.000 0.258 0.000 0.834 490 D CB 2.172 43.167 40.800 0.325 0.000 1.247 490 D HN 0.458 nan 8.370 nan 0.000 0.489 491 I N 2.819 123.680 120.570 0.485 0.000 2.533 491 I HA 0.438 4.603 4.170 -0.008 0.000 0.290 491 I C -0.288 176.122 176.117 0.489 0.000 1.056 491 I CA -1.000 60.608 61.300 0.513 0.000 1.057 491 I CB 1.897 40.227 38.000 0.550 0.000 1.240 491 I HN 0.248 nan 8.210 nan 0.000 0.423 492 I N 3.841 124.601 120.570 0.316 0.000 2.569 492 I HA 0.715 4.880 4.170 -0.008 0.000 0.296 492 I C -1.225 174.978 176.117 0.143 0.000 1.028 492 I CA -0.921 60.497 61.300 0.196 0.000 1.082 492 I CB 2.180 40.056 38.000 -0.207 0.000 1.264 492 I HN 0.156 nan 8.210 nan 0.000 0.429 493 V N 6.381 126.375 119.914 0.134 0.000 2.378 493 V HA 0.522 4.637 4.120 -0.008 0.000 0.288 493 V C 0.084 176.245 176.094 0.112 0.000 1.016 493 V CA -0.518 61.774 62.300 -0.014 0.000 0.840 493 V CB 1.472 33.091 31.823 -0.340 0.000 0.994 493 V HN 0.684 nan 8.190 nan 0.000 0.431 494 V N 3.914 123.874 119.914 0.076 0.000 2.864 494 V HA 0.807 4.922 4.120 -0.008 0.000 0.314 494 V C -2.654 173.346 176.094 -0.157 0.000 1.073 494 V CA -2.697 59.638 62.300 0.058 0.000 0.956 494 V CB 2.348 34.214 31.823 0.073 0.000 1.023 494 V HN 0.626 nan 8.190 nan 0.000 0.435 495 P HA 0.104 nan 4.420 nan 0.000 0.275 495 P C -0.071 177.109 177.300 -0.200 0.000 1.227 495 P CA 0.086 62.793 63.100 -0.656 0.000 0.781 495 P CB 0.773 32.376 31.700 -0.163 0.000 0.906 496 Y N 3.219 123.343 120.300 -0.293 0.000 2.193 496 Y HA -0.284 4.261 4.550 -0.008 0.000 0.285 496 Y C 2.542 178.466 175.900 0.040 0.000 1.166 496 Y CA 2.715 60.753 58.100 -0.103 0.000 1.181 496 Y CB -0.874 37.534 38.460 -0.087 0.000 0.976 496 Y HN 0.414 nan 8.280 nan 0.000 0.520 497 S N -0.680 115.058 115.700 0.064 0.000 2.440 497 S HA -0.192 4.273 4.470 -0.008 0.000 0.238 497 S C 1.204 175.813 174.600 0.014 0.000 1.010 497 S CA 1.573 59.794 58.200 0.036 0.000 0.972 497 S CB -0.401 62.837 63.200 0.063 0.000 0.774 497 S HN 0.695 nan 8.310 nan 0.000 0.501 498 E N -0.369 119.850 120.200 0.032 0.000 2.548 498 E HA 0.248 4.593 4.350 -0.008 0.000 0.206 498 E C 0.672 177.319 176.600 0.078 0.000 1.005 498 E CA -0.430 56.004 56.400 0.056 0.000 0.951 498 E CB -0.071 29.692 29.700 0.104 0.000 1.035 498 E HN 0.425 nan 8.360 nan 0.000 0.470 499 F N 2.746 122.595 119.950 -0.169 0.000 2.065 499 F HA -0.254 4.268 4.527 -0.008 0.000 0.298 499 F C 2.230 177.976 175.800 -0.089 0.000 1.112 499 F CA 1.766 59.660 58.000 -0.177 0.000 1.212 499 F CB -0.569 38.171 39.000 -0.433 0.000 0.975 499 F HN 0.066 nan 8.300 nan 0.000 0.476 500 A N -0.679 121.996 122.820 -0.242 0.000 1.877 500 A HA -0.223 4.092 4.320 -0.008 0.000 0.216 500 A C 2.463 179.975 177.584 -0.120 0.000 1.186 500 A CA 1.866 53.737 52.037 -0.276 0.000 0.620 500 A CB -1.629 17.283 19.000 -0.146 0.000 0.822 500 A HN 0.553 nan 8.150 nan 0.000 0.443 501 C N -1.149 118.124 119.300 -0.045 0.000 2.440 501 C HA 0.132 4.588 4.460 -0.008 0.000 0.278 501 C C 3.311 178.330 174.990 0.047 0.000 1.295 501 C CA 0.624 59.642 59.018 -0.001 0.000 1.738 501 C CB -1.280 26.459 27.740 -0.003 0.000 1.987 501 C HN 0.699 nan 8.230 nan 0.000 0.492 502 A N 0.137 122.986 122.820 0.049 0.000 1.898 502 A HA -0.113 4.202 4.320 -0.008 0.000 0.216 502 A C 2.025 179.730 177.584 0.201 0.000 1.181 502 A CA 1.523 53.636 52.037 0.125 0.000 0.620 502 A CB -0.597 18.475 19.000 0.120 0.000 0.819 502 A HN 0.485 nan 8.150 nan 0.000 0.442 503 L N -0.765 120.497 121.223 0.065 0.000 2.056 503 L HA -0.073 4.262 4.340 -0.008 0.000 0.207 503 L C 2.235 179.151 176.870 0.076 0.000 1.078 503 L CA 1.951 56.811 54.840 0.034 0.000 0.749 503 L CB -0.641 41.249 42.059 -0.281 0.000 0.901 503 L HN 0.347 nan 8.230 nan 0.000 0.433 504 L N -1.176 120.084 121.223 0.062 0.000 2.017 504 L HA -0.242 4.094 4.340 -0.008 0.000 0.208 504 L C 2.460 179.415 176.870 0.141 0.000 1.073 504 L CA 2.229 57.131 54.840 0.103 0.000 0.745 504 L CB -1.090 41.020 42.059 0.084 0.000 0.894 504 L HN 0.527 nan 8.230 nan 0.000 0.432 505 Y N -0.567 119.772 120.300 0.065 0.000 2.070 505 Y HA -0.317 4.227 4.550 -0.009 0.000 0.280 505 Y C 2.291 178.315 175.900 0.206 0.000 1.148 505 Y CA 2.033 60.186 58.100 0.089 0.000 1.125 505 Y CB -1.073 37.403 38.460 0.027 0.000 0.975 505 Y HN 0.221 nan 8.280 nan 0.000 0.492 506 F N 0.157 119.861 119.950 -0.410 0.000 2.333 506 F HA -0.196 4.326 4.527 -0.009 0.000 0.300 506 F C 1.920 177.570 175.800 -0.249 0.000 1.083 506 F CA 1.170 58.886 58.000 -0.473 0.000 1.395 506 F CB 0.098 39.043 39.000 -0.091 0.000 1.056 506 F HN 0.151 nan 8.300 nan 0.000 0.529 507 T N -0.382 114.153 114.554 -0.032 0.000 2.978 507 T HA 0.163 4.508 4.350 -0.008 0.000 0.262 507 T C 1.166 175.794 174.700 -0.120 0.000 1.063 507 T CA 0.731 62.779 62.100 -0.085 0.000 1.140 507 T CB -0.480 68.361 68.868 -0.045 0.000 0.886 507 T HN 0.565 nan 8.240 nan 0.000 0.470 508 G N 1.698 110.449 108.800 -0.082 0.000 2.564 508 G HA2 -0.285 3.670 3.960 -0.008 0.000 0.273 508 G HA3 -0.285 3.670 3.960 -0.008 0.000 0.273 508 G C 0.405 175.231 174.900 -0.125 0.000 1.242 508 G CA 0.024 45.102 45.100 -0.038 0.000 0.951 508 G HN 1.002 nan 8.290 nan 0.000 0.564 509 S N 0.059 115.688 115.700 -0.118 0.000 2.617 509 S HA 0.575 5.041 4.470 -0.008 0.000 0.255 509 S C 1.958 176.619 174.600 0.102 0.000 1.318 509 S CA 0.872 59.083 58.200 0.019 0.000 0.978 509 S CB 1.001 64.253 63.200 0.088 0.000 0.961 509 S HN 2.327 nan 8.310 nan 0.000 0.582 510 A N 0.031 122.920 122.820 0.114 0.000 1.877 510 A HA -0.142 4.173 4.320 -0.008 0.000 0.216 510 A C 2.209 179.920 177.584 0.213 0.000 1.186 510 A CA 1.926 54.046 52.037 0.139 0.000 0.620 510 A CB -1.759 17.315 19.000 0.124 0.000 0.822 510 A HN 1.070 nan 8.150 nan 0.000 0.443 511 H N -2.430 116.732 119.070 0.153 0.000 2.353 511 H HA -0.173 4.379 4.556 -0.007 0.000 0.300 511 H C 1.971 177.409 175.328 0.182 0.000 1.090 511 H CA 1.591 57.763 56.048 0.207 0.000 1.327 511 H CB -0.206 29.740 29.762 0.306 0.000 1.383 511 H HN 0.518 nan 8.280 nan 0.000 0.508 512 F N 1.731 121.592 119.950 -0.149 0.000 2.102 512 F HA -0.239 4.283 4.527 -0.008 0.000 0.298 512 F C 2.163 177.735 175.800 -0.381 0.000 1.105 512 F CA 1.538 59.143 58.000 -0.659 0.000 1.239 512 F CB -0.307 38.159 39.000 -0.889 0.000 0.991 512 F HN 0.156 nan 8.300 nan 0.000 0.474 513 N N 0.794 119.424 118.700 -0.116 0.000 2.069 513 N HA -0.176 4.559 4.740 -0.008 0.000 0.191 513 N C 1.886 177.311 175.510 -0.142 0.000 1.031 513 N CA 1.681 54.653 53.050 -0.130 0.000 0.852 513 N CB -0.490 38.043 38.487 0.077 0.000 1.018 513 N HN 0.362 nan 8.380 nan 0.000 0.423 514 R N 0.291 120.785 120.500 -0.010 0.000 2.096 514 R HA 0.038 4.373 4.340 -0.008 0.000 0.235 514 R C 2.311 178.606 176.300 -0.009 0.000 1.127 514 R CA 1.286 57.411 56.100 0.042 0.000 0.968 514 R CB -0.248 30.144 30.300 0.153 0.000 0.861 514 R HN 0.141 nan 8.270 nan 0.000 0.440 515 S N 0.511 116.177 115.700 -0.056 0.000 2.355 515 S HA -0.089 4.376 4.470 -0.008 0.000 0.222 515 S C 1.964 176.431 174.600 -0.221 0.000 1.031 515 S CA 1.062 59.221 58.200 -0.068 0.000 0.993 515 S CB -0.054 63.136 63.200 -0.017 0.000 0.859 515 S HN 0.192 nan 8.310 nan 0.000 0.453 516 M N 1.318 120.635 119.600 -0.472 0.000 2.080 516 M HA -0.078 4.397 4.480 -0.008 0.000 0.260 516 M C 2.180 178.323 176.300 -0.260 0.000 1.068 516 M CA 1.536 56.546 55.300 -0.484 0.000 1.109 516 M CB -1.059 31.119 32.600 -0.703 0.000 1.342 516 M HN 0.275 nan 8.290 nan 0.000 0.405 517 R N -0.246 120.140 120.500 -0.189 0.000 2.092 517 R HA -0.045 4.290 4.340 -0.008 0.000 0.231 517 R C 2.323 178.582 176.300 -0.068 0.000 1.119 517 R CA 1.379 57.417 56.100 -0.103 0.000 0.970 517 R CB -0.548 29.718 30.300 -0.057 0.000 0.864 517 R HN 0.391 nan 8.270 nan 0.000 0.440 518 A N 1.459 124.248 122.820 -0.053 0.000 1.902 518 A HA -0.163 4.152 4.320 -0.008 0.000 0.217 518 A C 2.096 179.658 177.584 -0.036 0.000 1.181 518 A CA 1.091 53.113 52.037 -0.026 0.000 0.623 518 A CB -0.459 18.543 19.000 0.003 0.000 0.818 518 A HN 0.234 nan 8.150 nan 0.000 0.443 519 L N -0.085 121.104 121.223 -0.057 0.000 1.976 519 L HA -0.066 4.269 4.340 -0.008 0.000 0.209 519 L C 2.699 179.537 176.870 -0.054 0.000 1.071 519 L CA 2.427 57.235 54.840 -0.052 0.000 0.746 519 L CB -1.019 40.996 42.059 -0.073 0.000 0.890 519 L HN 0.343 nan 8.230 nan 0.000 0.432 520 A N -0.573 122.202 122.820 -0.076 0.000 1.958 520 A HA -0.347 3.968 4.320 -0.008 0.000 0.221 520 A C 2.475 180.034 177.584 -0.042 0.000 1.178 520 A CA 2.364 54.363 52.037 -0.063 0.000 0.642 520 A CB -0.785 18.168 19.000 -0.078 0.000 0.816 520 A HN 0.572 nan 8.150 nan 0.000 0.453 521 K N -0.605 119.772 120.400 -0.038 0.000 2.097 521 K HA -0.147 4.168 4.320 -0.008 0.000 0.206 521 K C 2.125 178.710 176.600 -0.023 0.000 1.049 521 K CA 1.882 58.153 56.287 -0.027 0.000 0.933 521 K CB -0.312 32.175 32.500 -0.023 0.000 0.717 521 K HN 0.680 nan 8.250 nan 0.000 0.442 522 T N -1.315 113.225 114.554 -0.024 0.000 2.915 522 T HA -0.064 4.281 4.350 -0.008 0.000 0.269 522 T C 1.298 175.987 174.700 -0.017 0.000 1.071 522 T CA 0.962 63.050 62.100 -0.019 0.000 1.132 522 T CB -0.090 68.768 68.868 -0.016 0.000 0.878 522 T HN 0.196 nan 8.240 nan 0.000 0.479 523 K N 0.974 121.363 120.400 -0.019 0.000 2.437 523 K HA 0.388 4.703 4.320 -0.008 0.000 0.198 523 K C 1.351 177.942 176.600 -0.015 0.000 1.024 523 K CA 0.218 56.496 56.287 -0.016 0.000 1.148 523 K CB 0.035 32.525 32.500 -0.016 0.000 0.860 523 K HN 0.491 nan 8.250 nan 0.000 0.515 524 G N 1.606 110.397 108.800 -0.017 0.000 2.153 524 G HA2 -0.301 3.654 3.960 -0.008 0.000 0.252 524 G HA3 -0.301 3.654 3.960 -0.008 0.000 0.252 524 G C 0.059 174.950 174.900 -0.015 0.000 0.994 524 G CA 0.456 45.547 45.100 -0.015 0.000 0.698 524 G HN 0.217 nan 8.290 nan 0.000 0.521 525 M N -0.445 119.144 119.600 -0.019 0.000 2.811 525 M HA 0.726 5.201 4.480 -0.008 0.000 0.303 525 M C 0.225 176.511 176.300 -0.023 0.000 1.227 525 M CA -0.812 54.476 55.300 -0.020 0.000 0.874 525 M CB 2.365 34.950 32.600 -0.025 0.000 1.681 525 M HN 0.189 nan 8.290 nan 0.000 0.500 526 S N 1.158 116.844 115.700 -0.022 0.000 2.677 526 S HA 0.661 5.126 4.470 -0.008 0.000 0.283 526 S C -1.965 172.619 174.600 -0.027 0.000 1.159 526 S CA -0.723 57.464 58.200 -0.022 0.000 1.001 526 S CB 1.107 64.301 63.200 -0.011 0.000 1.032 526 S HN 0.552 nan 8.310 nan 0.000 0.487 527 L N 5.144 126.343 121.223 -0.039 0.000 2.322 527 L HA 0.915 5.251 4.340 -0.008 0.000 0.281 527 L C -0.278 176.568 176.870 -0.039 0.000 1.014 527 L CA 0.317 55.129 54.840 -0.047 0.000 0.815 527 L CB 1.708 43.716 42.059 -0.085 0.000 1.247 527 L HN 0.799 nan 8.230 nan 0.000 0.421 528 S N 2.384 118.063 115.700 -0.036 0.000 2.705 528 S HA 0.463 4.928 4.470 -0.008 0.000 0.280 528 S C 0.338 174.871 174.600 -0.111 0.000 1.174 528 S CA -0.201 57.959 58.200 -0.067 0.000 0.823 528 S CB 1.062 64.243 63.200 -0.031 0.000 1.162 528 S HN 0.678 nan 8.310 nan 0.000 0.487 529 E N 0.364 120.389 120.200 -0.291 0.000 2.409 529 E HA -0.154 4.192 4.350 -0.008 0.000 0.198 529 E C 0.802 177.208 176.600 -0.323 0.000 1.024 529 E CA 1.072 57.244 56.400 -0.380 0.000 0.861 529 E CB -0.464 28.701 29.700 -0.893 0.000 0.788 529 E HN 0.736 nan 8.360 nan 0.000 0.521 530 H N 0.940 119.959 119.070 -0.086 0.000 2.418 530 H HA 0.476 5.027 4.556 -0.008 0.000 0.300 530 H C 1.022 176.335 175.328 -0.026 0.000 1.041 530 H CA 1.111 57.133 56.048 -0.044 0.000 1.364 530 H CB 0.810 30.547 29.762 -0.041 0.000 1.439 530 H HN 0.282 nan 8.280 nan 0.000 0.540 531 A N 0.293 123.165 122.820 0.087 0.000 2.544 531 A HA 0.387 4.702 4.320 -0.008 0.000 0.291 531 A C -2.001 175.590 177.584 0.013 0.000 1.055 531 A CA -0.697 51.366 52.037 0.042 0.000 0.651 531 A CB 0.659 19.688 19.000 0.048 0.000 1.296 531 A HN 0.071 nan 8.150 nan 0.000 0.431 532 L N 1.092 122.315 121.223 0.001 0.000 2.272 532 L HA 0.772 5.107 4.340 -0.008 0.000 0.289 532 L C -0.272 176.595 176.870 -0.006 0.000 1.032 532 L CA 0.296 55.127 54.840 -0.014 0.000 0.810 532 L CB 1.300 43.345 42.059 -0.023 0.000 1.205 532 L HN 0.624 nan 8.230 nan 0.000 0.422 533 S N 2.554 118.250 115.700 -0.007 0.000 2.578 533 S HA 0.754 5.219 4.470 -0.008 0.000 0.301 533 S C -0.401 174.194 174.600 -0.008 0.000 1.091 533 S CA -0.545 57.653 58.200 -0.004 0.000 1.032 533 S CB 1.836 65.035 63.200 -0.002 0.000 1.064 533 S HN 0.753 nan 8.310 nan 0.000 0.508 534 T N 0.187 114.738 114.554 -0.005 0.000 2.916 534 T HA 0.590 4.935 4.350 -0.008 0.000 0.292 534 T C -0.063 174.634 174.700 -0.005 0.000 1.055 534 T CA 0.349 62.445 62.100 -0.006 0.000 1.009 534 T CB 0.979 69.845 68.868 -0.004 0.000 1.118 534 T HN 1.557 nan 8.240 nan 0.000 0.497 535 A N 1.434 124.251 122.820 -0.006 0.000 2.925 535 A HA -0.102 4.213 4.320 -0.008 0.000 0.265 535 A C 0.300 177.881 177.584 -0.006 0.000 1.419 535 A CA 0.740 52.773 52.037 -0.006 0.000 0.807 535 A CB -2.612 16.385 19.000 -0.004 0.000 1.043 535 A HN 0.980 nan 8.150 nan 0.000 0.600 536 V N 0.884 120.793 119.914 -0.007 0.000 2.439 536 V HA 0.298 4.413 4.120 -0.008 0.000 0.271 536 V C 0.949 177.038 176.094 -0.008 0.000 1.040 536 V CA 0.163 62.459 62.300 -0.007 0.000 1.002 536 V CB 1.213 33.032 31.823 -0.007 0.000 1.000 536 V HN 0.493 nan 8.190 nan 0.000 0.477 537 V N 6.994 126.903 119.914 -0.007 0.000 2.583 537 V HA 0.458 4.573 4.120 -0.008 0.000 0.287 537 V C 0.374 176.463 176.094 -0.008 0.000 1.051 537 V CA -0.328 61.967 62.300 -0.009 0.000 1.010 537 V CB 0.877 32.696 31.823 -0.008 0.000 0.988 537 V HN 0.872 nan 8.190 nan 0.000 0.478 538 R N 2.354 122.846 120.500 -0.013 0.000 2.774 538 R HA 0.452 4.787 4.340 -0.008 0.000 0.272 538 R C -0.673 175.611 176.300 -0.026 0.000 1.000 538 R CA -0.885 55.207 56.100 -0.013 0.000 0.906 538 R CB 1.784 32.077 30.300 -0.012 0.000 1.227 538 R HN 0.895 nan 8.270 nan 0.000 0.468 539 N N -1.181 117.503 118.700 -0.027 0.000 2.418 539 N HA 0.130 4.866 4.740 -0.008 0.000 0.283 539 N C 0.311 175.743 175.510 -0.130 0.000 1.267 539 N CA -0.583 52.425 53.050 -0.070 0.000 0.975 539 N CB 0.120 38.580 38.487 -0.044 0.000 1.167 539 N HN 0.349 nan 8.380 nan 0.000 0.581 540 T N -1.123 113.271 114.554 -0.266 0.000 2.977 540 T HA -0.088 4.257 4.350 -0.008 0.000 0.271 540 T C 0.413 174.931 174.700 -0.302 0.000 1.105 540 T CA 1.007 62.923 62.100 -0.307 0.000 1.116 540 T CB -0.485 68.154 68.868 -0.382 0.000 0.878 540 T HN 0.449 nan 8.240 nan 0.000 0.509 541 H N -0.081 118.975 119.070 -0.024 0.000 2.526 541 H HA 0.353 4.906 4.556 -0.006 0.000 0.274 541 H C 1.974 177.284 175.328 -0.030 0.000 0.999 541 H CA 0.236 56.267 56.048 -0.029 0.000 1.157 541 H CB -0.156 29.593 29.762 -0.021 0.000 1.407 541 H HN 0.467 nan 8.280 nan 0.000 0.568 542 G N 0.850 109.669 108.800 0.032 0.000 2.168 542 G HA2 -0.293 3.662 3.960 -0.008 0.000 0.263 542 G HA3 -0.293 3.662 3.960 -0.008 0.000 0.263 542 G C 0.563 175.480 174.900 0.027 0.000 0.977 542 G CA 0.332 45.440 45.100 0.015 0.000 0.659 542 G HN 0.719 nan 8.290 nan 0.000 0.533 543 A N -0.093 122.759 122.820 0.053 0.000 2.366 543 A HA 0.778 5.093 4.320 -0.008 0.000 0.272 543 A C 0.750 178.350 177.584 0.027 0.000 1.135 543 A CA 1.063 53.128 52.037 0.046 0.000 0.804 543 A CB 0.325 19.366 19.000 0.068 0.000 1.064 543 A HN 1.844 nan 8.150 nan 0.000 0.499 544 K N 1.475 121.887 120.400 0.019 0.000 2.402 544 K HA 0.436 4.751 4.320 -0.008 0.000 0.279 544 K C 0.647 177.254 176.600 0.011 0.000 1.082 544 K CA 0.598 56.891 56.287 0.011 0.000 1.080 544 K CB -0.666 31.840 32.500 0.009 0.000 0.899 544 K HN 1.776 nan 8.250 nan 0.000 0.469 545 V N 2.057 121.975 119.914 0.007 0.000 2.949 545 V HA 0.400 4.515 4.120 -0.008 0.000 0.245 545 V C 1.246 177.341 176.094 0.002 0.000 1.086 545 V CA 1.388 63.692 62.300 0.007 0.000 1.097 545 V CB -0.008 31.817 31.823 0.003 0.000 0.762 545 V HN 0.873 nan 8.190 nan 0.000 0.470 546 G N 0.122 108.921 108.800 -0.001 0.000 2.416 546 G HA2 0.553 4.508 3.960 -0.008 0.000 0.324 546 G HA3 0.553 4.508 3.960 -0.008 0.000 0.324 546 G C -1.305 173.594 174.900 -0.002 0.000 1.194 546 G CA -0.462 44.637 45.100 -0.002 0.000 0.922 546 G HN 0.129 nan 8.290 nan 0.000 0.467 547 P HA -0.040 nan 4.420 nan 0.000 0.216 547 P C 1.280 178.578 177.300 -0.003 0.000 1.150 547 P CA 1.663 64.761 63.100 -0.003 0.000 0.837 547 P CB 0.263 31.960 31.700 -0.005 0.000 0.786 548 G N 0.359 109.157 108.800 -0.003 0.000 2.584 548 G HA2 -0.232 3.723 3.960 -0.008 0.000 0.229 548 G HA3 -0.232 3.723 3.960 -0.008 0.000 0.229 548 G C -0.863 174.036 174.900 -0.002 0.000 1.320 548 G CA -0.155 44.943 45.100 -0.003 0.000 0.891 548 G HN 0.613 nan 8.290 nan 0.000 0.573 549 R N -1.032 119.467 120.500 -0.001 0.000 2.532 549 R HA 0.582 4.917 4.340 -0.008 0.000 0.297 549 R C -0.315 175.986 176.300 0.002 0.000 0.984 549 R CA -0.743 55.358 56.100 0.001 0.000 0.884 549 R CB 1.857 32.158 30.300 0.001 0.000 1.182 549 R HN 0.627 nan 8.270 nan 0.000 0.442 550 V N 6.198 126.115 119.914 0.004 0.000 2.521 550 V HA 0.154 4.269 4.120 -0.008 0.000 0.286 550 V C 0.401 176.500 176.094 0.008 0.000 1.034 550 V CA -0.037 62.267 62.300 0.007 0.000 1.045 550 V CB 0.919 32.749 31.823 0.010 0.000 0.974 550 V HN 0.624 nan 8.190 nan 0.000 0.480 551 L N 7.133 128.360 121.223 0.007 0.000 2.334 551 L HA 0.434 4.769 4.340 -0.008 0.000 0.277 551 L C -2.230 174.646 176.870 0.011 0.000 1.075 551 L CA -1.847 52.997 54.840 0.008 0.000 0.804 551 L CB 1.327 43.389 42.059 0.005 0.000 1.174 551 L HN 0.435 nan 8.230 nan 0.000 0.438 552 P HA 0.080 nan 4.420 nan 0.000 0.271 552 P C -0.641 176.667 177.300 0.014 0.000 1.233 552 P CA -0.080 63.029 63.100 0.016 0.000 0.764 552 P CB 0.487 32.198 31.700 0.019 0.000 0.825 553 T N 0.559 115.119 114.554 0.009 0.000 3.305 553 T HA 0.278 4.623 4.350 -0.008 0.000 0.348 553 T C -1.859 172.835 174.700 -0.011 0.000 1.394 553 T CA -1.680 60.423 62.100 0.005 0.000 1.549 553 T CB 0.871 69.740 68.868 0.002 0.000 0.962 553 T HN 0.158 nan 8.240 nan 0.000 0.609 554 P HA 0.032 nan 4.420 nan 0.000 0.226 554 P C 0.569 177.845 177.300 -0.041 0.000 1.153 554 P CA 0.836 63.925 63.100 -0.017 0.000 0.777 554 P CB 0.099 31.809 31.700 0.017 0.000 0.794 555 T N -4.882 109.653 114.554 -0.033 0.000 2.864 555 T HA 0.307 4.652 4.350 -0.008 0.000 0.299 555 T C 0.844 175.549 174.700 0.008 0.000 1.166 555 T CA -0.732 61.338 62.100 -0.050 0.000 1.007 555 T CB 2.039 70.876 68.868 -0.051 0.000 1.219 555 T HN -0.201 nan 8.240 nan 0.000 0.506 556 E N 0.451 120.678 120.200 0.045 0.000 2.085 556 E HA -0.150 4.196 4.350 -0.008 0.000 0.194 556 E C 1.857 178.717 176.600 0.434 0.000 0.994 556 E CA 1.170 57.721 56.400 0.252 0.000 0.801 556 E CB -0.080 29.855 29.700 0.392 0.000 0.743 556 E HN 0.599 nan 8.360 nan 0.000 0.453 557 K N 0.784 121.304 120.400 0.199 0.000 2.074 557 K HA -0.204 4.111 4.320 -0.008 0.000 0.209 557 K C 1.793 178.527 176.600 0.225 0.000 1.048 557 K CA 1.564 57.936 56.287 0.142 0.000 0.926 557 K CB -0.118 32.263 32.500 -0.199 0.000 0.713 557 K HN 0.168 nan 8.250 nan 0.000 0.444 558 D N 0.423 120.898 120.400 0.125 0.000 2.123 558 D HA -0.145 4.490 4.640 -0.008 0.000 0.196 558 D C 2.018 178.389 176.300 0.119 0.000 0.992 558 D CA 1.185 55.242 54.000 0.096 0.000 0.833 558 D CB -0.166 40.663 40.800 0.047 0.000 0.954 558 D HN -0.006 nan 8.370 nan 0.000 0.455 559 V N 0.952 120.946 119.914 0.135 0.000 2.261 559 V HA -0.252 3.863 4.120 -0.008 0.000 0.246 559 V C 2.274 178.390 176.094 0.035 0.000 1.047 559 V CA 1.454 63.779 62.300 0.041 0.000 1.015 559 V CB -0.761 31.040 31.823 -0.036 0.000 0.642 559 V HN 0.036 nan 8.190 nan 0.000 0.446 560 F N 0.346 120.345 119.950 0.082 0.000 2.095 560 F HA -0.177 4.345 4.527 -0.008 0.000 0.298 560 F C 2.658 178.496 175.800 0.064 0.000 1.104 560 F CA 2.223 60.275 58.000 0.085 0.000 1.232 560 F CB -0.625 38.470 39.000 0.160 0.000 0.987 560 F HN -0.035 nan 8.300 nan 0.000 0.475 561 R N 0.810 121.473 120.500 0.271 0.000 2.094 561 R HA -0.198 4.138 4.340 -0.008 0.000 0.239 561 R C 2.177 178.533 176.300 0.094 0.000 1.137 561 R CA 1.793 57.985 56.100 0.153 0.000 0.943 561 R CB -0.720 29.646 30.300 0.111 0.000 0.850 561 R HN 0.307 nan 8.270 nan 0.000 0.433 562 L N 0.642 121.906 121.223 0.070 0.000 2.187 562 L HA -0.168 4.168 4.340 -0.008 0.000 0.213 562 L C 2.016 178.898 176.870 0.020 0.000 1.100 562 L CA 0.897 55.758 54.840 0.035 0.000 0.765 562 L CB -0.162 41.909 42.059 0.020 0.000 0.904 562 L HN 0.320 nan 8.230 nan 0.000 0.437 563 L N -0.572 120.661 121.223 0.017 0.000 2.592 563 L HA 0.185 4.520 4.340 -0.008 0.000 0.227 563 L C 1.220 178.105 176.870 0.026 0.000 1.127 563 L CA 0.268 55.103 54.840 -0.007 0.000 0.884 563 L CB -0.257 41.761 42.059 -0.069 0.000 1.065 563 L HN 0.413 nan 8.230 nan 0.000 0.457 564 G N 1.288 110.123 108.800 0.058 0.000 2.272 564 G HA2 -0.262 3.693 3.960 -0.008 0.000 0.280 564 G HA3 -0.262 3.693 3.960 -0.008 0.000 0.280 564 G C -0.230 174.728 174.900 0.097 0.000 1.067 564 G CA 0.006 45.147 45.100 0.068 0.000 0.902 564 G HN 0.247 nan 8.290 nan 0.000 0.500 565 L N 0.409 121.725 121.223 0.155 0.000 2.362 565 L HA 0.578 4.913 4.340 -0.008 0.000 0.271 565 L C -1.861 175.176 176.870 0.279 0.000 1.002 565 L CA -2.511 52.463 54.840 0.224 0.000 0.818 565 L CB 2.528 44.753 42.059 0.277 0.000 1.298 565 L HN -0.033 nan 8.230 nan 0.000 0.420 566 P HA 0.006 nan 4.420 nan 0.000 0.276 566 P C -0.890 176.435 177.300 0.042 0.000 1.230 566 P CA -0.172 63.006 63.100 0.130 0.000 0.776 566 P CB 0.587 32.341 31.700 0.089 0.000 0.888 567 Y N 4.382 124.537 120.300 -0.242 0.000 2.652 567 Y HA 0.003 4.549 4.550 -0.008 0.000 0.344 567 Y C 0.507 176.023 175.900 -0.640 0.000 1.254 567 Y CA 0.541 58.180 58.100 -0.768 0.000 1.480 567 Y CB 0.611 38.777 38.460 -0.491 0.000 1.345 567 Y HN 0.333 nan 8.280 nan 0.000 0.617 568 R N 4.304 123.677 120.500 -1.878 0.000 2.538 568 R HA 0.222 4.557 4.340 -0.008 0.000 0.292 568 R C -0.927 174.667 176.300 -1.178 0.000 1.008 568 R CA -1.102 54.391 56.100 -1.011 0.000 0.896 568 R CB 1.613 31.655 30.300 -0.431 0.000 1.187 568 R HN 0.611 nan 8.270 nan 0.000 0.440 569 E N 2.668 122.509 120.200 -0.597 0.000 2.422 569 E HA 0.002 4.347 4.350 -0.008 0.000 0.260 569 E C -1.611 174.794 176.600 -0.325 0.000 1.108 569 E CA -1.659 54.545 56.400 -0.326 0.000 0.943 569 E CB 0.516 30.143 29.700 -0.122 0.000 0.961 569 E HN 0.297 nan 8.360 nan 0.000 0.443 570 P HA -0.197 nan 4.420 nan 0.000 0.216 570 P C 0.947 178.111 177.300 -0.227 0.000 1.150 570 P CA 2.228 65.191 63.100 -0.229 0.000 0.843 570 P CB 0.143 31.761 31.700 -0.136 0.000 0.787 571 A N -0.509 122.215 122.820 -0.160 0.000 2.070 571 A HA -0.151 4.164 4.320 -0.008 0.000 0.220 571 A C 2.060 179.584 177.584 -0.100 0.000 1.159 571 A CA 2.004 53.971 52.037 -0.116 0.000 0.656 571 A CB -1.438 17.511 19.000 -0.085 0.000 0.800 571 A HN 0.288 nan 8.150 nan 0.000 0.453 572 E N -0.002 120.111 120.200 -0.144 0.000 2.465 572 E HA 0.124 4.469 4.350 -0.008 0.000 0.191 572 E C 1.462 177.993 176.600 -0.114 0.000 1.053 572 E CA 0.377 56.731 56.400 -0.076 0.000 0.869 572 E CB -0.554 29.089 29.700 -0.094 0.000 0.977 572 E HN 0.771 nan 8.360 nan 0.000 0.483 573 R N -0.293 119.980 120.500 -0.378 0.000 2.508 573 R HA 0.145 4.480 4.340 -0.008 0.000 0.300 573 R C 0.004 176.019 176.300 -0.474 0.000 0.970 573 R CA -0.090 55.432 56.100 -0.963 0.000 1.102 573 R CB 0.370 29.742 30.300 -1.546 0.000 1.246 573 R HN 0.102 nan 8.270 nan 0.000 0.539 574 D N 0.931 121.304 120.400 -0.045 0.000 2.597 574 D HA -0.021 4.614 4.640 -0.008 0.000 0.228 574 D C -0.531 175.983 176.300 0.357 0.000 1.120 574 D CA 0.118 54.171 54.000 0.088 0.000 1.083 574 D CB 0.102 40.934 40.800 0.053 0.000 1.116 574 D HN 0.005 nan 8.370 nan 0.000 0.487 575 W N 0.000 121.312 121.300 0.021 0.000 2.388 575 W HA 0.000 4.655 4.660 -0.009 0.000 0.303 575 W CA 0.000 57.402 57.345 0.095 0.000 1.226 575 W CB 0.000 29.456 29.460 -0.006 0.000 1.126 575 W HN 0.000 nan 8.180 nan 0.000 0.535