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 3mda_1_A DATA FIRST_RESID 251 DATA SEQUENCE AHNLHITEKL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 251 A C 0.000 177.581 177.584 -0.004 0.000 1.274 251 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 251 A CB 0.000 19.003 19.000 0.006 0.000 0.831 252 H N -0.459 118.604 119.070 -0.012 0.000 2.594 252 H HA 0.480 5.036 4.556 0.001 0.000 0.279 252 H C 0.365 175.666 175.328 -0.045 0.000 1.042 252 H CA 0.743 56.792 56.048 0.000 0.000 1.177 252 H CB -0.029 29.732 29.762 -0.002 0.000 1.524 252 H HN 0.468 nan 8.280 nan 0.000 0.537 253 N N -0.029 118.578 118.700 -0.154 0.000 2.517 253 N HA 0.162 4.903 4.740 0.001 0.000 0.285 253 N C 1.052 176.274 175.510 -0.479 0.000 1.528 253 N CA -0.173 52.625 53.050 -0.421 0.000 0.892 253 N CB 0.915 39.279 38.487 -0.205 0.000 1.356 253 N HN 0.303 nan 8.380 nan 0.000 0.495 254 L N 1.006 122.038 121.223 -0.318 0.000 2.079 254 L HA -0.195 4.146 4.340 0.001 0.000 0.210 254 L C 1.857 178.648 176.870 -0.133 0.000 1.081 254 L CA 2.140 56.892 54.840 -0.147 0.000 0.752 254 L CB -0.511 41.532 42.059 -0.026 0.000 0.896 254 L HN 0.459 nan 8.230 nan 0.000 0.433 255 H N -1.281 117.806 119.070 0.028 0.000 2.457 255 H HA -0.125 4.431 4.556 0.001 0.000 0.297 255 H C 2.016 177.364 175.328 0.032 0.000 1.092 255 H CA 1.879 57.945 56.048 0.031 0.000 1.309 255 H CB -0.800 28.980 29.762 0.031 0.000 1.382 255 H HN 0.599 nan 8.280 nan 0.000 0.535 256 I N -0.754 119.759 120.570 -0.095 0.000 2.729 256 I HA 0.006 4.176 4.170 0.001 0.000 0.256 256 I C 2.255 178.359 176.117 -0.021 0.000 1.115 256 I CA 0.987 62.280 61.300 -0.013 0.000 1.446 256 I CB -0.583 37.409 38.000 -0.014 0.000 1.176 256 I HN 0.338 nan 8.210 nan 0.000 0.446 257 T N -0.187 114.330 114.554 -0.062 0.000 2.788 257 T HA -0.118 4.233 4.350 0.001 0.000 0.268 257 T C 2.125 176.827 174.700 0.004 0.000 1.044 257 T CA 1.887 63.972 62.100 -0.024 0.000 1.139 257 T CB -1.010 67.835 68.868 -0.039 0.000 0.867 257 T HN 0.590 nan 8.240 nan 0.000 0.454 258 E N 2.210 122.409 120.200 -0.001 0.000 2.118 258 E HA -0.190 4.160 4.350 0.001 0.000 0.195 258 E C 2.075 178.689 176.600 0.024 0.000 0.992 258 E CA 1.699 58.108 56.400 0.015 0.000 0.804 258 E CB -0.864 28.849 29.700 0.023 0.000 0.741 258 E HN 0.842 nan 8.360 nan 0.000 0.458 259 K N -0.557 119.862 120.400 0.030 0.000 2.167 259 K HA 0.220 4.541 4.320 0.001 0.000 0.203 259 K C 2.360 178.983 176.600 0.038 0.000 1.052 259 K CA 0.863 57.168 56.287 0.030 0.000 0.956 259 K CB 0.036 32.555 32.500 0.032 0.000 0.735 259 K HN 0.303 nan 8.250 nan 0.000 0.451 260 L N 1.146 122.409 121.223 0.066 0.000 2.109 260 L HA -0.135 4.205 4.340 0.001 0.000 0.207 260 L C 2.001 178.936 176.870 0.108 0.000 1.086 260 L CA 1.238 56.161 54.840 0.139 0.000 0.760 260 L CB -0.351 41.805 42.059 0.162 0.000 0.910 260 L HN 0.208 nan 8.230 nan 0.000 0.437 261 E N -0.224 120.012 120.200 0.060 0.000 2.153 261 E HA -0.164 4.186 4.350 0.001 0.000 0.194 261 E C 2.251 178.848 176.600 -0.004 0.000 0.988 261 E CA 1.015 57.437 56.400 0.036 0.000 0.811 261 E CB -0.038 29.677 29.700 0.026 0.000 0.746 261 E HN 0.289 nan 8.360 nan 0.000 0.466 262 V N 1.426 121.331 119.914 -0.016 0.000 2.358 262 V HA -0.240 3.881 4.120 0.001 0.000 0.246 262 V C 2.277 178.301 176.094 -0.116 0.000 1.047 262 V CA 1.374 63.643 62.300 -0.052 0.000 1.035 262 V CB -0.367 31.431 31.823 -0.041 0.000 0.658 262 V HN 0.279 nan 8.190 nan 0.000 0.452 263 L N -0.171 120.975 121.223 -0.130 0.000 2.027 263 L HA -0.128 4.213 4.340 0.001 0.000 0.206 263 L C 2.728 179.387 176.870 -0.351 0.000 1.074 263 L CA 1.526 56.194 54.840 -0.286 0.000 0.745 263 L CB -0.655 41.267 42.059 -0.227 0.000 0.898 263 L HN 0.369 nan 8.230 nan 0.000 0.433 264 A N -0.172 122.515 122.820 -0.221 0.000 1.908 264 A HA -0.293 4.028 4.320 0.001 0.000 0.218 264 A C 2.335 179.883 177.584 -0.060 0.000 1.181 264 A CA 2.106 54.075 52.037 -0.113 0.000 0.627 264 A CB -0.461 18.570 19.000 0.051 0.000 0.818 264 A HN 0.321 nan 8.150 nan 0.000 0.445 265 K N -0.582 119.772 120.400 -0.075 0.000 2.057 265 K HA -0.057 4.264 4.320 0.001 0.000 0.206 265 K C 2.237 178.775 176.600 -0.103 0.000 1.050 265 K CA 1.066 57.314 56.287 -0.064 0.000 0.935 265 K CB -0.314 32.154 32.500 -0.053 0.000 0.715 265 K HN 0.401 nan 8.250 nan 0.000 0.439 266 A N 0.426 123.134 122.820 -0.185 0.000 1.865 266 A HA -0.198 4.122 4.320 0.001 0.000 0.217 266 A C 1.946 179.387 177.584 -0.239 0.000 1.191 266 A CA 1.543 53.426 52.037 -0.256 0.000 0.623 266 A CB -0.998 17.769 19.000 -0.387 0.000 0.826 266 A HN 0.381 nan 8.150 nan 0.000 0.444 267 Y N 0.138 120.337 120.300 -0.168 0.000 2.165 267 Y HA -0.169 4.379 4.550 -0.002 0.000 0.286 267 Y C 3.191 179.021 175.900 -0.117 0.000 1.155 267 Y CA 1.160 59.170 58.100 -0.150 0.000 1.164 267 Y CB -0.850 37.490 38.460 -0.200 0.000 0.978 267 Y HN 0.363 nan 8.280 nan 0.000 0.513 268 S N -0.204 115.518 115.700 0.038 0.000 2.348 268 S HA -0.162 4.308 4.470 0.001 0.000 0.221 268 S C 2.241 176.821 174.600 -0.035 0.000 1.033 268 S CA 1.790 59.984 58.200 -0.010 0.000 1.010 268 S CB -0.865 62.324 63.200 -0.018 0.000 0.891 268 S HN 0.320 nan 8.310 nan 0.000 0.442 269 V N -0.204 119.683 119.914 -0.044 0.000 2.759 269 V HA 0.008 4.128 4.120 0.001 0.000 0.256 269 V C 1.944 178.006 176.094 -0.054 0.000 1.080 269 V CA 1.659 63.931 62.300 -0.047 0.000 1.101 269 V CB -1.079 30.713 31.823 -0.051 0.000 0.698 269 V HN 0.474 nan 8.190 nan 0.000 0.477 270 Q N 0.806 120.573 119.800 -0.055 0.000 2.444 270 Q HA 0.290 4.631 4.340 0.001 0.000 0.206 270 Q C 1.782 177.764 176.000 -0.030 0.000 0.948 270 Q CA 0.676 56.449 55.803 -0.049 0.000 0.946 270 Q CB 0.273 28.983 28.738 -0.046 0.000 1.027 270 Q HN 0.939 nan 8.270 nan 0.000 0.513 271 G N 1.240 110.017 108.800 -0.039 0.000 2.175 271 G HA2 -0.240 3.720 3.960 0.001 0.000 0.244 271 G HA3 -0.240 3.720 3.960 0.001 0.000 0.244 271 G C 0.016 174.876 174.900 -0.068 0.000 0.982 271 G CA 0.164 45.227 45.100 -0.062 0.000 0.641 271 G HN 0.377 nan 8.290 nan 0.000 0.527 272 D N 1.369 121.758 120.400 -0.017 0.000 2.600 272 D HA 0.217 4.858 4.640 0.001 0.000 0.226 272 D C 1.886 178.135 176.300 -0.086 0.000 1.119 272 D CA 0.400 54.389 54.000 -0.019 0.000 1.051 272 D CB -0.162 40.675 40.800 0.062 0.000 1.106 272 D HN 0.692 nan 8.370 nan 0.000 0.491 273 K N 0.497 120.761 120.400 -0.226 0.000 2.097 273 K HA -0.154 4.167 4.320 0.001 0.000 0.206 273 K C 1.585 178.005 176.600 -0.299 0.000 1.049 273 K CA 0.937 57.009 56.287 -0.359 0.000 0.933 273 K CB -0.309 31.823 32.500 -0.613 0.000 0.717 273 K HN 0.309 nan 8.250 nan 0.000 0.442 274 W N 1.294 122.588 121.300 -0.010 0.000 2.418 274 W HA 0.086 4.748 4.660 0.002 0.000 0.292 274 W C 2.673 179.178 176.519 -0.024 0.000 1.213 274 W CA 0.374 57.712 57.345 -0.012 0.000 1.283 274 W CB -0.001 29.449 29.460 -0.016 0.000 1.119 274 W HN 0.103 nan 8.180 nan 0.000 0.542 275 R N 1.195 121.771 120.500 0.127 0.000 2.073 275 R HA -0.128 4.213 4.340 0.001 0.000 0.234 275 R C 2.287 178.632 176.300 0.075 0.000 1.134 275 R CA 1.956 58.055 56.100 -0.002 0.000 0.952 275 R CB -0.724 29.391 30.300 -0.307 0.000 0.850 275 R HN 0.054 nan 8.270 nan 0.000 0.433 276 A N 1.146 123.982 122.820 0.026 0.000 1.917 276 A HA -0.198 4.122 4.320 0.001 0.000 0.219 276 A C 2.080 179.749 177.584 0.142 0.000 1.182 276 A CA 1.624 53.714 52.037 0.090 0.000 0.633 276 A CB -0.798 18.226 19.000 0.040 0.000 0.819 276 A HN 0.424 nan 8.150 nan 0.000 0.448 277 L N 0.060 121.360 121.223 0.128 0.000 1.989 277 L HA -0.070 4.271 4.340 0.001 0.000 0.211 277 L C 2.495 179.450 176.870 0.143 0.000 1.071 277 L CA 2.540 57.471 54.840 0.152 0.000 0.749 277 L CB -1.186 41.028 42.059 0.257 0.000 0.890 277 L HN 0.329 nan 8.230 nan 0.000 0.431 278 G N -1.653 107.236 108.800 0.148 0.000 2.513 278 G HA2 -0.376 3.584 3.960 0.001 0.000 0.219 278 G HA3 -0.376 3.584 3.960 0.001 0.000 0.219 278 G C 1.467 176.381 174.900 0.024 0.000 1.160 278 G CA 1.360 46.497 45.100 0.062 0.000 0.767 278 G HN 0.498 nan 8.290 nan 0.000 0.571 279 Y N 1.238 121.536 120.300 -0.005 0.000 2.224 279 Y HA 0.020 4.572 4.550 0.002 0.000 0.289 279 Y C 3.163 179.060 175.900 -0.006 0.000 1.146 279 Y CA 1.033 59.135 58.100 0.004 0.000 1.182 279 Y CB -0.344 38.145 38.460 0.048 0.000 0.983 279 Y HN 0.279 nan 8.280 nan 0.000 0.524 280 A N 0.201 123.110 122.820 0.148 0.000 1.902 280 A HA -0.225 4.096 4.320 0.001 0.000 0.217 280 A C 2.175 179.747 177.584 -0.020 0.000 1.181 280 A CA 1.930 54.002 52.037 0.059 0.000 0.623 280 A CB -0.485 18.540 19.000 0.041 0.000 0.818 280 A HN 0.416 nan 8.150 nan 0.000 0.443 281 K N -0.345 120.031 120.400 -0.039 0.000 2.097 281 K HA -0.012 4.309 4.320 0.001 0.000 0.205 281 K C 2.307 178.854 176.600 -0.089 0.000 1.050 281 K CA 1.012 57.244 56.287 -0.091 0.000 0.938 281 K CB -0.300 32.167 32.500 -0.054 0.000 0.718 281 K HN 0.443 nan 8.250 nan 0.000 0.442 282 A N 1.673 124.440 122.820 -0.087 0.000 1.873 282 A HA -0.128 4.193 4.320 0.001 0.000 0.215 282 A C 2.152 179.685 177.584 -0.085 0.000 1.186 282 A CA 1.178 53.145 52.037 -0.116 0.000 0.616 282 A CB -0.553 18.340 19.000 -0.178 0.000 0.823 282 A HN 0.136 nan 8.150 nan 0.000 0.442 283 I N 0.011 120.557 120.570 -0.040 0.000 2.127 283 I HA -0.292 3.879 4.170 0.001 0.000 0.241 283 I C 2.531 178.629 176.117 -0.032 0.000 1.075 283 I CA 1.579 62.868 61.300 -0.017 0.000 1.334 283 I CB -0.484 37.532 38.000 0.027 0.000 1.040 283 I HN 0.394 nan 8.210 nan 0.000 0.405 284 N N 1.385 120.060 118.700 -0.042 0.000 2.061 284 N HA -0.220 4.520 4.740 0.001 0.000 0.193 284 N C 1.821 177.299 175.510 -0.053 0.000 1.030 284 N CA 2.088 55.108 53.050 -0.050 0.000 0.856 284 N CB -0.168 38.264 38.487 -0.092 0.000 1.023 284 N HN 0.390 nan 8.380 nan 0.000 0.424 285 A N 1.441 124.218 122.820 -0.072 0.000 1.851 285 A HA -0.102 4.219 4.320 0.001 0.000 0.216 285 A C 2.582 180.142 177.584 -0.041 0.000 1.195 285 A CA 1.309 53.304 52.037 -0.070 0.000 0.622 285 A CB -1.018 17.919 19.000 -0.105 0.000 0.831 285 A HN 0.382 nan 8.150 nan 0.000 0.444 286 L N -0.884 120.302 121.223 -0.061 0.000 2.129 286 L HA -0.231 4.110 4.340 0.001 0.000 0.212 286 L C 2.455 179.333 176.870 0.014 0.000 1.087 286 L CA 1.751 56.569 54.840 -0.038 0.000 0.757 286 L CB -0.412 41.606 42.059 -0.068 0.000 0.896 286 L HN 0.430 nan 8.230 nan 0.000 0.434 287 K N -0.936 119.463 120.400 -0.002 0.000 2.296 287 K HA -0.013 4.308 4.320 0.001 0.000 0.200 287 K C 1.944 178.556 176.600 0.020 0.000 1.048 287 K CA 0.840 57.129 56.287 0.003 0.000 0.966 287 K CB 0.129 32.627 32.500 -0.003 0.000 0.754 287 K HN 0.137 nan 8.250 nan 0.000 0.466 288 S N 0.328 116.048 115.700 0.033 0.000 2.548 288 S HA 0.068 4.539 4.470 0.001 0.000 0.215 288 S C -0.002 174.655 174.600 0.094 0.000 0.976 288 S CA -0.278 57.946 58.200 0.040 0.000 0.908 288 S CB 0.028 63.232 63.200 0.007 0.000 0.781 288 S HN 0.174 nan 8.310 nan 0.000 0.519 289 F N 4.152 124.056 119.950 -0.077 0.000 2.423 289 F HA 0.257 4.784 4.527 0.001 0.000 0.356 289 F C 1.422 177.100 175.800 -0.204 0.000 1.170 289 F CA -1.665 56.247 58.000 -0.147 0.000 1.163 289 F CB -0.184 38.703 39.000 -0.188 0.000 1.318 289 F HN 0.278 nan 8.300 nan 0.000 0.569 290 H N 2.804 121.646 119.070 -0.381 0.000 2.304 290 H HA -0.259 4.297 4.556 0.001 0.000 0.287 290 H C 0.552 175.690 175.328 -0.317 0.000 1.112 290 H CA 2.052 57.910 56.048 -0.318 0.000 1.200 290 H CB -0.467 29.105 29.762 -0.318 0.000 1.349 290 H HN 0.470 nan 8.280 nan 0.000 0.477 291 K N 1.287 121.029 120.400 -1.095 0.000 2.138 291 K HA 0.374 4.695 4.320 0.001 0.000 0.263 291 K C -2.920 173.579 176.600 -0.169 0.000 0.965 291 K CA -2.346 53.681 56.287 -0.432 0.000 0.868 291 K CB 1.658 33.995 32.500 -0.272 0.000 1.083 291 K HN 0.002 nan 8.250 nan 0.000 0.443 292 P HA -0.046 nan 4.420 nan 0.000 0.259 292 P C -0.241 177.173 177.300 0.190 0.000 1.211 292 P CA 0.115 63.305 63.100 0.151 0.000 0.810 292 P CB 0.270 32.071 31.700 0.167 0.000 0.815 293 V N 2.757 122.813 119.914 0.237 0.000 2.681 293 V HA 0.170 4.291 4.120 0.001 0.000 0.306 293 V C 1.517 177.671 176.094 0.101 0.000 1.077 293 V CA 1.781 64.167 62.300 0.143 0.000 1.224 293 V CB -0.861 30.939 31.823 -0.038 0.000 0.879 293 V HN 0.692 nan 8.190 nan 0.000 0.494 294 T N 2.139 116.743 114.554 0.084 0.000 3.004 294 T HA 0.553 4.903 4.350 0.001 0.000 0.266 294 T C 0.799 175.535 174.700 0.060 0.000 0.986 294 T CA 0.852 62.995 62.100 0.072 0.000 0.902 294 T CB 0.173 69.084 68.868 0.071 0.000 1.118 294 T HN 1.191 nan 8.240 nan 0.000 0.522 295 S N -1.241 114.488 115.700 0.049 0.000 2.549 295 S HA 0.498 4.969 4.470 0.001 0.000 0.280 295 S C 0.404 175.041 174.600 0.062 0.000 1.109 295 S CA -0.573 57.666 58.200 0.065 0.000 0.905 295 S CB 1.042 64.279 63.200 0.062 0.000 1.081 295 S HN 0.315 nan 8.310 nan 0.000 0.477 296 Y N 3.296 123.586 120.300 -0.016 0.000 2.207 296 Y HA -0.097 4.453 4.550 0.001 0.000 0.287 296 Y C 2.531 178.408 175.900 -0.038 0.000 1.156 296 Y CA 2.922 61.005 58.100 -0.028 0.000 1.182 296 Y CB -0.547 37.900 38.460 -0.020 0.000 0.979 296 Y HN 0.811 nan 8.280 nan 0.000 0.521 297 Q N 0.959 120.848 119.800 0.147 0.000 2.046 297 Q HA -0.221 4.119 4.340 0.001 0.000 0.200 297 Q C 2.157 178.117 176.000 -0.067 0.000 0.975 297 Q CA 1.717 57.550 55.803 0.051 0.000 0.836 297 Q CB -1.039 27.752 28.738 0.088 0.000 0.896 297 Q HN 0.767 nan 8.270 nan 0.000 0.428 298 E N -0.505 119.666 120.200 -0.049 0.000 2.333 298 E HA -0.012 4.339 4.350 0.001 0.000 0.198 298 E C 1.946 178.421 176.600 -0.209 0.000 1.007 298 E CA 0.718 57.066 56.400 -0.086 0.000 0.845 298 E CB -0.166 29.522 29.700 -0.020 0.000 0.766 298 E HN 0.653 nan 8.360 nan 0.000 0.507 299 A N 0.481 123.158 122.820 -0.238 0.000 1.831 299 A HA -0.142 4.179 4.320 0.001 0.000 0.213 299 A C 2.463 179.848 177.584 -0.332 0.000 1.223 299 A CA 1.054 52.902 52.037 -0.315 0.000 0.604 299 A CB -0.963 17.837 19.000 -0.335 0.000 0.878 299 A HN 0.522 nan 8.150 nan 0.000 0.450 300 C N 0.024 119.101 119.300 -0.371 0.000 2.396 300 C HA -0.157 4.303 4.460 0.001 0.000 0.279 300 C C 3.255 178.120 174.990 -0.208 0.000 1.229 300 C CA 1.448 60.291 59.018 -0.291 0.000 1.801 300 C CB -1.616 25.960 27.740 -0.272 0.000 2.050 300 C HN 0.744 nan 8.230 nan 0.000 0.491 301 S N 0.769 116.353 115.700 -0.194 0.000 2.381 301 S HA -0.175 4.296 4.470 0.001 0.000 0.230 301 S C 0.588 175.087 174.600 -0.168 0.000 1.052 301 S CA 1.267 59.377 58.200 -0.150 0.000 1.068 301 S CB -0.676 62.444 63.200 -0.135 0.000 0.918 301 S HN 0.622 nan 8.310 nan 0.000 0.448 302 I N 2.616 123.033 120.570 -0.255 0.000 2.588 302 I HA 0.237 4.408 4.170 0.001 0.000 0.283 302 I C -2.356 173.656 176.117 -0.175 0.000 1.119 302 I CA -2.265 58.882 61.300 -0.254 0.000 1.419 302 I CB 0.348 38.098 38.000 -0.416 0.000 1.394 302 I HN 0.149 nan 8.210 nan 0.000 0.562 303 P HA 0.122 nan 4.420 nan 0.000 0.271 303 P C 0.722 177.960 177.300 -0.103 0.000 1.220 303 P CA 0.462 63.506 63.100 -0.094 0.000 0.768 303 P CB 0.803 32.465 31.700 -0.063 0.000 0.848 304 G N 2.532 111.273 108.800 -0.098 0.000 2.195 304 G HA2 -0.171 3.789 3.960 0.001 0.000 0.224 304 G HA3 -0.171 3.789 3.960 0.001 0.000 0.224 304 G C -0.035 174.784 174.900 -0.135 0.000 0.990 304 G CA -0.403 44.637 45.100 -0.100 0.000 0.639 304 G HN 0.479 nan 8.290 nan 0.000 0.514 305 I N 0.859 121.334 120.570 -0.158 0.000 2.509 305 I HA 0.697 4.867 4.170 0.001 0.000 0.293 305 I C 0.765 176.771 176.117 -0.186 0.000 1.020 305 I CA -0.481 60.704 61.300 -0.191 0.000 1.088 305 I CB 1.885 39.747 38.000 -0.229 0.000 1.267 305 I HN 0.196 nan 8.210 nan 0.000 0.430 306 G N 2.424 111.111 108.800 -0.189 0.000 3.176 306 G HA2 0.530 4.491 3.960 0.001 0.000 0.272 306 G HA3 0.530 4.491 3.960 0.001 0.000 0.272 306 G C 0.535 175.321 174.900 -0.191 0.000 1.349 306 G CA 0.206 45.206 45.100 -0.167 0.000 0.953 306 G HN 0.594 nan 8.290 nan 0.000 0.559 307 K N -0.346 119.981 120.400 -0.122 0.000 2.001 307 K HA -0.125 4.195 4.320 0.001 0.000 0.214 307 K C 2.383 178.971 176.600 -0.021 0.000 1.050 307 K CA 2.144 58.402 56.287 -0.047 0.000 0.934 307 K CB -0.974 31.577 32.500 0.086 0.000 0.718 307 K HN 0.398 nan 8.250 nan 0.000 0.443 308 R N -0.601 119.882 120.500 -0.029 0.000 2.112 308 R HA -0.132 4.209 4.340 0.001 0.000 0.242 308 R C 2.394 178.656 176.300 -0.064 0.000 1.137 308 R CA 2.034 58.118 56.100 -0.027 0.000 0.944 308 R CB -0.877 29.393 30.300 -0.050 0.000 0.857 308 R HN 0.575 nan 8.270 nan 0.000 0.435 309 M N 0.369 119.882 119.600 -0.144 0.000 2.132 309 M HA 0.020 4.500 4.480 0.001 0.000 0.263 309 M C 2.117 178.331 176.300 -0.143 0.000 1.065 309 M CA 1.637 56.825 55.300 -0.187 0.000 1.122 309 M CB -0.477 31.966 32.600 -0.262 0.000 1.365 309 M HN 0.189 nan 8.290 nan 0.000 0.411 310 A N -0.133 122.573 122.820 -0.191 0.000 1.883 310 A HA -0.240 4.081 4.320 0.001 0.000 0.217 310 A C 2.004 179.562 177.584 -0.045 0.000 1.186 310 A CA 2.165 54.054 52.037 -0.247 0.000 0.624 310 A CB -0.969 17.646 19.000 -0.640 0.000 0.822 310 A HN 0.660 nan 8.150 nan 0.000 0.444 311 E N -0.075 120.174 120.200 0.082 0.000 2.118 311 E HA -0.210 4.141 4.350 0.001 0.000 0.195 311 E C 1.984 178.634 176.600 0.084 0.000 0.992 311 E CA 1.262 57.763 56.400 0.169 0.000 0.804 311 E CB -0.153 29.640 29.700 0.155 0.000 0.741 311 E HN 0.527 nan 8.360 nan 0.000 0.458 312 K N 0.795 121.219 120.400 0.040 0.000 2.002 312 K HA -0.122 4.199 4.320 0.001 0.000 0.209 312 K C 2.242 178.861 176.600 0.031 0.000 1.048 312 K CA 1.067 57.376 56.287 0.036 0.000 0.930 312 K CB -0.448 32.071 32.500 0.032 0.000 0.714 312 K HN 0.239 nan 8.250 nan 0.000 0.438 313 I N 1.319 121.894 120.570 0.008 0.000 2.361 313 I HA -0.241 3.929 4.170 0.001 0.000 0.251 313 I C 2.211 178.354 176.117 0.043 0.000 1.133 313 I CA 0.728 62.034 61.300 0.011 0.000 1.413 313 I CB -0.339 37.639 38.000 -0.036 0.000 1.073 313 I HN 0.025 nan 8.210 nan 0.000 0.424 314 I N 0.882 121.490 120.570 0.063 0.000 2.252 314 I HA -0.245 3.926 4.170 0.001 0.000 0.245 314 I C 2.569 178.728 176.117 0.070 0.000 1.102 314 I CA 1.506 62.858 61.300 0.086 0.000 1.385 314 I CB -1.138 36.944 38.000 0.137 0.000 1.064 314 I HN 0.385 nan 8.210 nan 0.000 0.414 315 E N 1.038 121.275 120.200 0.062 0.000 2.204 315 E HA -0.177 4.174 4.350 0.001 0.000 0.194 315 E C 2.268 178.902 176.600 0.057 0.000 0.989 315 E CA 0.917 57.349 56.400 0.053 0.000 0.824 315 E CB 0.069 29.793 29.700 0.041 0.000 0.756 315 E HN 0.471 nan 8.360 nan 0.000 0.477 316 I N 0.502 121.107 120.570 0.059 0.000 2.716 316 I HA -0.162 4.009 4.170 0.001 0.000 0.259 316 I C 2.112 178.283 176.117 0.090 0.000 1.172 316 I CA 0.464 61.809 61.300 0.075 0.000 1.478 316 I CB 0.022 38.068 38.000 0.078 0.000 1.104 316 I HN 0.197 nan 8.210 nan 0.000 0.439 317 L N 0.101 121.373 121.223 0.082 0.000 2.307 317 L HA -0.022 4.318 4.340 0.001 0.000 0.211 317 L C 2.192 179.089 176.870 0.045 0.000 1.099 317 L CA 0.846 55.726 54.840 0.068 0.000 0.816 317 L CB -0.096 42.008 42.059 0.074 0.000 0.952 317 L HN 0.237 nan 8.230 nan 0.000 0.455 318 E N -0.096 120.134 120.200 0.050 0.000 2.035 318 E HA -0.117 4.234 4.350 0.001 0.000 0.191 318 E C 2.074 178.701 176.600 0.045 0.000 0.966 318 E CA 1.224 57.649 56.400 0.041 0.000 0.823 318 E CB -0.039 29.686 29.700 0.041 0.000 0.791 318 E HN 0.289 nan 8.360 nan 0.000 0.459 319 S N -0.043 115.693 115.700 0.060 0.000 2.561 319 S HA 0.067 4.537 4.470 0.001 0.000 0.225 319 S C 1.615 176.273 174.600 0.096 0.000 0.977 319 S CA 0.490 58.736 58.200 0.076 0.000 0.926 319 S CB 0.020 63.278 63.200 0.097 0.000 0.769 319 S HN 0.455 nan 8.310 nan 0.000 0.533 320 G N 0.758 109.611 108.800 0.089 0.000 2.283 320 G HA2 -0.257 3.704 3.960 0.001 0.000 0.280 320 G HA3 -0.257 3.704 3.960 0.001 0.000 0.280 320 G C -0.060 174.944 174.900 0.173 0.000 1.029 320 G CA 0.797 45.956 45.100 0.098 0.000 0.840 320 G HN 1.014 nan 8.290 nan 0.000 0.505 321 H N -1.991 117.102 119.070 0.038 0.000 2.981 321 H HA 0.678 5.235 4.556 0.001 0.000 0.327 321 H C -1.609 173.745 175.328 0.044 0.000 1.342 321 H CA -1.048 55.021 56.048 0.035 0.000 1.123 321 H CB 1.333 31.110 29.762 0.024 0.000 1.851 321 H HN 0.503 nan 8.280 nan 0.000 0.531 322 L N 3.281 124.039 121.223 -0.775 0.000 2.427 322 L HA 0.473 4.813 4.340 0.001 0.000 0.264 322 L C 0.603 177.100 176.870 -0.622 0.000 0.989 322 L CA -0.123 54.432 54.840 -0.476 0.000 0.865 322 L CB 0.980 42.916 42.059 -0.204 0.000 1.209 322 L HN 0.788 nan 8.230 nan 0.000 0.430 323 R N 1.687 122.001 120.500 -0.309 0.000 2.193 323 R HA -0.167 4.173 4.340 0.001 0.000 0.229 323 R C 1.389 177.709 176.300 0.033 0.000 1.110 323 R CA 1.279 57.332 56.100 -0.077 0.000 0.988 323 R CB 0.089 30.438 30.300 0.081 0.000 0.871 323 R HN 0.449 nan 8.270 nan 0.000 0.458 324 K N 1.294 121.703 120.400 0.014 0.000 2.148 324 K HA -0.044 4.277 4.320 0.001 0.000 0.204 324 K C 1.748 178.351 176.600 0.006 0.000 1.050 324 K CA 0.918 57.248 56.287 0.070 0.000 0.942 324 K CB -0.093 32.442 32.500 0.059 0.000 0.724 324 K HN 0.100 nan 8.250 nan 0.000 0.446 325 L N 0.768 121.951 121.223 -0.067 0.000 2.349 325 L HA -0.185 4.156 4.340 0.001 0.000 0.220 325 L C 0.964 177.796 176.870 -0.064 0.000 1.130 325 L CA 1.006 55.803 54.840 -0.072 0.000 0.791 325 L CB -0.353 41.662 42.059 -0.072 0.000 0.918 325 L HN 0.247 nan 8.230 nan 0.000 0.444 326 D N -1.822 118.522 120.400 -0.093 0.000 2.348 326 D HA -0.032 4.608 4.640 0.001 0.000 0.211 326 D C 1.375 177.451 176.300 -0.373 0.000 0.998 326 D CA 0.774 54.650 54.000 -0.207 0.000 0.873 326 D CB 0.184 40.839 40.800 -0.242 0.000 0.925 326 D HN 0.394 nan 8.370 nan 0.000 0.524 327 H N -0.139 118.920 119.070 -0.018 0.000 2.581 327 H HA 0.263 4.819 4.556 0.000 0.000 0.275 327 H C 0.597 175.891 175.328 -0.057 0.000 1.126 327 H CA -0.261 55.772 56.048 -0.025 0.000 1.097 327 H CB 1.170 30.924 29.762 -0.014 0.000 1.626 327 H HN 0.083 nan 8.280 nan 0.000 0.565 328 I N 1.764 122.323 120.570 -0.018 0.000 2.648 328 I HA -0.094 4.077 4.170 0.001 0.000 0.284 328 I C 1.166 177.245 176.117 -0.064 0.000 1.153 328 I CA 0.196 61.448 61.300 -0.081 0.000 1.426 328 I CB 0.652 38.578 38.000 -0.124 0.000 1.381 328 I HN 0.076 nan 8.210 nan 0.000 0.571 329 S N 4.557 120.207 115.700 -0.083 0.000 2.558 329 S HA -0.041 4.430 4.470 0.001 0.000 0.288 329 S C 1.365 175.917 174.600 -0.080 0.000 1.318 329 S CA -0.382 57.776 58.200 -0.070 0.000 1.056 329 S CB 0.475 63.617 63.200 -0.097 0.000 0.853 329 S HN 0.725 nan 8.310 nan 0.000 0.505 330 E N 2.877 123.052 120.200 -0.041 0.000 2.333 330 E HA -0.112 4.238 4.350 0.001 0.000 0.198 330 E C 1.579 178.150 176.600 -0.048 0.000 1.007 330 E CA 1.216 57.603 56.400 -0.022 0.000 0.845 330 E CB -0.302 29.415 29.700 0.029 0.000 0.766 330 E HN 0.693 nan 8.360 nan 0.000 0.507 331 S N 0.464 116.070 115.700 -0.157 0.000 2.481 331 S HA -0.040 4.431 4.470 0.001 0.000 0.231 331 S C 1.991 176.373 174.600 -0.363 0.000 0.996 331 S CA 0.494 58.422 58.200 -0.454 0.000 0.942 331 S CB -0.140 62.456 63.200 -1.007 0.000 0.768 331 S HN 0.153 nan 8.310 nan 0.000 0.520 332 V N 3.311 123.088 119.914 -0.228 0.000 2.295 332 V HA -0.070 4.050 4.120 0.001 0.000 0.246 332 V C -0.340 175.668 176.094 -0.144 0.000 1.049 332 V CA 1.935 64.124 62.300 -0.185 0.000 1.024 332 V CB -1.576 30.152 31.823 -0.159 0.000 0.648 332 V HN 0.372 nan 8.190 nan 0.000 0.447 333 P HA -0.121 nan 4.420 nan 0.000 0.216 333 P C 1.890 179.117 177.300 -0.122 0.000 1.153 333 P CA 1.388 64.437 63.100 -0.085 0.000 0.858 333 P CB -0.088 31.577 31.700 -0.057 0.000 0.789 334 V N -0.633 119.180 119.914 -0.169 0.000 2.358 334 V HA -0.206 3.914 4.120 0.001 0.000 0.246 334 V C 2.470 178.297 176.094 -0.446 0.000 1.047 334 V CA 1.518 63.617 62.300 -0.334 0.000 1.035 334 V CB -1.286 30.425 31.823 -0.186 0.000 0.658 334 V HN 0.061 nan 8.190 nan 0.000 0.452 335 L N 0.077 121.145 121.223 -0.257 0.000 2.042 335 L HA -0.243 4.097 4.340 0.001 0.000 0.210 335 L C 2.613 179.477 176.870 -0.010 0.000 1.076 335 L CA 2.222 57.003 54.840 -0.098 0.000 0.749 335 L CB -0.598 41.386 42.059 -0.125 0.000 0.893 335 L HN 0.472 nan 8.230 nan 0.000 0.432 336 E N 0.609 120.783 120.200 -0.044 0.000 2.072 336 E HA -0.263 4.087 4.350 0.001 0.000 0.191 336 E C 2.266 178.925 176.600 0.098 0.000 0.985 336 E CA 0.989 57.402 56.400 0.021 0.000 0.801 336 E CB -0.040 29.658 29.700 -0.003 0.000 0.750 336 E HN 0.322 nan 8.360 nan 0.000 0.452 337 L N 0.263 121.516 121.223 0.049 0.000 2.012 337 L HA -0.153 4.188 4.340 0.001 0.000 0.210 337 L C 2.087 179.189 176.870 0.387 0.000 1.073 337 L CA 1.786 56.724 54.840 0.162 0.000 0.748 337 L CB -0.490 41.558 42.059 -0.017 0.000 0.891 337 L HN 0.240 nan 8.230 nan 0.000 0.431 338 F N -0.671 119.431 119.950 0.254 0.000 2.146 338 F HA -0.173 4.351 4.527 -0.005 0.000 0.298 338 F C 2.536 178.543 175.800 0.346 0.000 1.096 338 F CA 0.667 58.882 58.000 0.358 0.000 1.275 338 F CB -0.461 38.822 39.000 0.470 0.000 1.008 338 F HN 0.310 nan 8.300 nan 0.000 0.480 339 S N -0.664 115.283 115.700 0.410 0.000 2.603 339 S HA -0.037 4.433 4.470 0.001 0.000 0.220 339 S C 1.075 175.794 174.600 0.199 0.000 0.967 339 S CA 0.214 58.556 58.200 0.236 0.000 0.920 339 S CB -0.470 62.798 63.200 0.113 0.000 0.773 339 S HN 0.222 nan 8.310 nan 0.000 0.529 340 N N 1.410 120.277 118.700 0.277 0.000 2.461 340 N HA 0.272 5.013 4.740 0.001 0.000 0.188 340 N C -0.081 175.585 175.510 0.260 0.000 1.134 340 N CA 0.121 53.291 53.050 0.200 0.000 0.878 340 N CB -0.182 38.392 38.487 0.146 0.000 0.972 340 N HN 0.554 nan 8.380 nan 0.000 0.456 341 I N 0.533 121.369 120.570 0.444 0.000 2.471 341 I HA 0.002 4.173 4.170 0.001 0.000 0.286 341 I C 0.347 176.692 176.117 0.379 0.000 1.079 341 I CA -0.655 60.931 61.300 0.478 0.000 1.398 341 I CB 0.432 38.734 38.000 0.504 0.000 1.403 341 I HN 0.080 nan 8.210 nan 0.000 0.530 342 W N 7.112 128.575 121.300 0.272 0.000 2.417 342 W HA 0.295 4.958 4.660 0.004 0.000 0.332 342 W C 1.260 177.882 176.519 0.172 0.000 1.413 342 W CA 1.467 58.941 57.345 0.215 0.000 1.299 342 W CB 0.482 30.122 29.460 0.300 0.000 1.304 342 W HN 0.800 nan 8.180 nan 0.000 0.565 343 G N 3.059 111.745 108.800 -0.189 0.000 2.213 343 G HA2 -0.118 3.843 3.960 0.001 0.000 0.226 343 G HA3 -0.118 3.843 3.960 0.001 0.000 0.226 343 G C -0.173 174.698 174.900 -0.047 0.000 0.992 343 G CA -0.202 44.849 45.100 -0.081 0.000 0.632 343 G HN 1.232 nan 8.290 nan 0.000 0.511 344 A N 0.318 123.134 122.820 -0.006 0.000 2.288 344 A HA 0.892 5.213 4.320 0.001 0.000 0.320 344 A C 0.721 178.247 177.584 -0.095 0.000 1.217 344 A CA 0.846 52.842 52.037 -0.068 0.000 0.840 344 A CB 1.208 20.230 19.000 0.037 0.000 1.179 344 A HN 1.616 nan 8.150 nan 0.000 0.504 345 G N -0.218 108.493 108.800 -0.148 0.000 2.828 345 G HA2 0.411 4.371 3.960 0.001 0.000 0.244 345 G HA3 0.411 4.371 3.960 0.001 0.000 0.244 345 G C 0.967 175.809 174.900 -0.098 0.000 1.365 345 G CA 0.659 45.687 45.100 -0.120 0.000 1.041 345 G HN 0.673 nan 8.290 nan 0.000 0.560 346 T N -0.483 114.020 114.554 -0.085 0.000 2.788 346 T HA -0.098 4.252 4.350 0.001 0.000 0.268 346 T C 2.309 176.960 174.700 -0.081 0.000 1.044 346 T CA 1.878 63.939 62.100 -0.065 0.000 1.139 346 T CB -0.301 68.526 68.868 -0.068 0.000 0.867 346 T HN 0.248 nan 8.240 nan 0.000 0.454 347 K N 0.708 121.042 120.400 -0.110 0.000 2.026 347 K HA -0.021 4.299 4.320 0.001 0.000 0.208 347 K C 2.506 178.996 176.600 -0.184 0.000 1.048 347 K CA 1.690 57.906 56.287 -0.119 0.000 0.929 347 K CB -1.251 31.181 32.500 -0.114 0.000 0.713 347 K HN 0.390 nan 8.250 nan 0.000 0.439 348 T N 1.634 116.014 114.554 -0.290 0.000 2.708 348 T HA -0.120 4.230 4.350 0.001 0.000 0.266 348 T C 2.003 176.332 174.700 -0.618 0.000 1.037 348 T CA 1.605 63.353 62.100 -0.586 0.000 1.146 348 T CB -0.312 68.100 68.868 -0.759 0.000 0.865 348 T HN 0.337 nan 8.240 nan 0.000 0.435 349 A N 1.514 124.187 122.820 -0.246 0.000 1.883 349 A HA -0.212 4.109 4.320 0.001 0.000 0.217 349 A C 2.290 180.034 177.584 0.266 0.000 1.186 349 A CA 1.697 53.848 52.037 0.190 0.000 0.624 349 A CB -0.715 18.442 19.000 0.261 0.000 0.822 349 A HN 0.564 nan 8.150 nan 0.000 0.444 350 Q N -1.458 118.396 119.800 0.090 0.000 2.167 350 Q HA -0.124 4.216 4.340 0.001 0.000 0.202 350 Q C 2.172 178.257 176.000 0.142 0.000 0.970 350 Q CA 1.427 57.297 55.803 0.111 0.000 0.855 350 Q CB -0.236 28.516 28.738 0.023 0.000 0.911 350 Q HN 0.834 nan 8.270 nan 0.000 0.438 351 M N -0.383 119.234 119.600 0.028 0.000 2.099 351 M HA -0.161 4.320 4.480 0.001 0.000 0.262 351 M C 1.309 177.690 176.300 0.134 0.000 1.067 351 M CA 1.430 56.737 55.300 0.012 0.000 1.124 351 M CB -0.055 32.478 32.600 -0.112 0.000 1.353 351 M HN 0.257 nan 8.290 nan 0.000 0.410 352 W N 0.040 121.400 121.300 0.101 0.000 2.338 352 W HA -0.240 4.423 4.660 0.005 0.000 0.304 352 W C 2.347 178.928 176.519 0.103 0.000 1.212 352 W CA 1.274 58.676 57.345 0.095 0.000 1.264 352 W CB -1.624 27.853 29.460 0.028 0.000 1.142 352 W HN 0.403 nan 8.180 nan 0.000 0.512 353 Y N 1.209 121.768 120.300 0.432 0.000 2.181 353 Y HA -0.273 4.269 4.550 -0.013 0.000 0.288 353 Y C 2.813 178.766 175.900 0.089 0.000 1.146 353 Y CA 2.474 60.760 58.100 0.310 0.000 1.164 353 Y CB -0.574 38.033 38.460 0.245 0.000 0.982 353 Y HN -0.138 nan 8.280 nan 0.000 0.515 354 Q N 0.622 120.529 119.800 0.179 0.000 2.167 354 Q HA -0.217 4.123 4.340 0.001 0.000 0.202 354 Q C 1.585 177.516 176.000 -0.116 0.000 0.970 354 Q CA 1.745 57.574 55.803 0.044 0.000 0.855 354 Q CB -0.150 28.629 28.738 0.068 0.000 0.911 354 Q HN 0.666 nan 8.270 nan 0.000 0.438 355 Q N -1.392 118.278 119.800 -0.216 0.000 2.482 355 Q HA 0.070 4.410 4.340 0.001 0.000 0.209 355 Q C 0.778 176.405 176.000 -0.622 0.000 0.961 355 Q CA 0.523 56.063 55.803 -0.439 0.000 0.945 355 Q CB 0.317 28.694 28.738 -0.601 0.000 1.012 355 Q HN 0.598 nan 8.270 nan 0.000 0.515 356 G N 0.192 108.711 108.800 -0.468 0.000 2.176 356 G HA2 -0.249 3.712 3.960 0.001 0.000 0.232 356 G HA3 -0.249 3.712 3.960 0.001 0.000 0.232 356 G C -0.026 174.787 174.900 -0.144 0.000 0.986 356 G CA -0.574 44.330 45.100 -0.327 0.000 0.643 356 G HN 0.337 nan 8.290 nan 0.000 0.522 357 F N 0.558 120.516 119.950 0.014 0.000 2.471 357 F HA 0.576 5.113 4.527 0.017 0.000 0.353 357 F C 1.703 177.676 175.800 0.288 0.000 1.113 357 F CA -0.655 57.405 58.000 0.101 0.000 1.262 357 F CB 0.691 39.682 39.000 -0.014 0.000 1.146 357 F HN -0.135 nan 8.300 nan 0.000 0.578 358 R N 0.623 121.391 120.500 0.448 0.000 2.539 358 R HA 0.134 4.474 4.340 0.001 0.000 0.342 358 R C -0.529 175.877 176.300 0.177 0.000 0.941 358 R CA 0.148 56.392 56.100 0.239 0.000 1.146 358 R CB 0.735 31.086 30.300 0.086 0.000 1.541 358 R HN 0.683 nan 8.270 nan 0.000 0.525 359 S N -1.344 114.530 115.700 0.291 0.000 2.596 359 S HA 0.372 4.843 4.470 0.001 0.000 0.270 359 S C 0.766 175.450 174.600 0.140 0.000 1.155 359 S CA -0.812 57.477 58.200 0.149 0.000 0.827 359 S CB 1.233 64.454 63.200 0.036 0.000 1.130 359 S HN -0.021 nan 8.310 nan 0.000 0.467 360 L N 0.633 121.861 121.223 0.009 0.000 2.191 360 L HA -0.027 4.313 4.340 0.001 0.000 0.212 360 L C 2.745 179.494 176.870 -0.202 0.000 1.103 360 L CA 1.795 56.551 54.840 -0.140 0.000 0.769 360 L CB -0.569 41.328 42.059 -0.271 0.000 0.908 360 L HN 0.896 nan 8.230 nan 0.000 0.438 361 E N 0.852 120.964 120.200 -0.146 0.000 2.051 361 E HA -0.231 4.120 4.350 0.001 0.000 0.192 361 E C 1.657 178.127 176.600 -0.216 0.000 0.991 361 E CA 1.636 57.942 56.400 -0.157 0.000 0.799 361 E CB -0.080 29.559 29.700 -0.102 0.000 0.748 361 E HN 0.337 nan 8.360 nan 0.000 0.449 362 D N 0.231 120.508 120.400 -0.204 0.000 2.133 362 D HA -0.174 4.467 4.640 0.001 0.000 0.195 362 D C 1.927 177.796 176.300 -0.719 0.000 0.997 362 D CA 1.189 54.982 54.000 -0.346 0.000 0.840 362 D CB -0.201 40.510 40.800 -0.148 0.000 0.947 362 D HN 0.255 nan 8.370 nan 0.000 0.452 363 I N 0.771 120.925 120.570 -0.692 0.000 2.142 363 I HA -0.207 3.963 4.170 0.001 0.000 0.240 363 I C 2.527 178.247 176.117 -0.662 0.000 1.078 363 I CA 0.930 61.668 61.300 -0.937 0.000 1.343 363 I CB -1.066 36.392 38.000 -0.903 0.000 1.046 363 I HN 0.062 nan 8.210 nan 0.000 0.405 364 R N 1.208 121.443 120.500 -0.442 0.000 2.103 364 R HA -0.203 4.138 4.340 0.001 0.000 0.242 364 R C 2.467 178.593 176.300 -0.290 0.000 1.142 364 R CA 2.548 58.461 56.100 -0.312 0.000 0.960 364 R CB -0.059 30.103 30.300 -0.231 0.000 0.858 364 R HN 0.538 nan 8.270 nan 0.000 0.439 365 S N -1.248 114.267 115.700 -0.308 0.000 2.439 365 S HA -0.006 4.465 4.470 0.001 0.000 0.224 365 S C 1.627 176.066 174.600 -0.268 0.000 1.029 365 S CA 0.310 58.365 58.200 -0.241 0.000 0.946 365 S CB 0.317 63.404 63.200 -0.188 0.000 0.797 365 S HN 0.473 nan 8.310 nan 0.000 0.504 366 Q N 0.301 119.840 119.800 -0.436 0.000 2.369 366 Q HA 0.505 4.846 4.340 0.001 0.000 0.254 366 Q C 0.532 176.263 176.000 -0.449 0.000 0.858 366 Q CA 0.253 55.813 55.803 -0.405 0.000 0.961 366 Q CB 0.669 29.176 28.738 -0.386 0.000 1.119 366 Q HN 0.589 nan 8.270 nan 0.000 0.538 367 A N 1.131 123.496 122.820 -0.759 0.000 2.371 367 A HA 0.363 4.683 4.320 0.001 0.000 0.257 367 A C -0.075 177.409 177.584 -0.167 0.000 1.089 367 A CA -0.157 51.566 52.037 -0.524 0.000 0.794 367 A CB 0.911 19.238 19.000 -1.122 0.000 1.029 367 A HN 0.078 nan 8.150 nan 0.000 0.488 368 S N 1.238 116.991 115.700 0.089 0.000 2.489 368 S HA 0.548 5.019 4.470 0.001 0.000 0.277 368 S C -0.474 174.246 174.600 0.200 0.000 1.230 368 S CA -0.403 57.868 58.200 0.118 0.000 1.053 368 S CB -0.567 62.721 63.200 0.146 0.000 0.955 368 S HN 0.486 nan 8.310 nan 0.000 0.488 369 L N 4.350 125.645 121.223 0.121 0.000 2.346 369 L HA 0.488 4.829 4.340 0.001 0.000 0.274 369 L C 0.811 177.759 176.870 0.131 0.000 1.007 369 L CA -1.002 53.939 54.840 0.167 0.000 0.818 369 L CB 2.203 44.309 42.059 0.077 0.000 1.284 369 L HN 0.699 nan 8.230 nan 0.000 0.424 370 T N -2.363 112.283 114.554 0.153 0.000 2.813 370 T HA 0.062 4.413 4.350 0.001 0.000 0.297 370 T C 1.192 175.957 174.700 0.108 0.000 1.036 370 T CA -0.308 61.861 62.100 0.115 0.000 1.044 370 T CB 0.989 69.927 68.868 0.117 0.000 0.993 370 T HN 0.652 nan 8.240 nan 0.000 0.535 371 T N 1.109 115.716 114.554 0.087 0.000 2.699 371 T HA -0.195 4.155 4.350 0.001 0.000 0.268 371 T C 2.080 176.843 174.700 0.105 0.000 1.036 371 T CA 1.976 64.121 62.100 0.075 0.000 1.147 371 T CB -0.397 68.506 68.868 0.060 0.000 0.862 371 T HN 0.686 nan 8.240 nan 0.000 0.446 372 Q N 0.577 120.470 119.800 0.155 0.000 2.020 372 Q HA -0.136 4.205 4.340 0.001 0.000 0.202 372 Q C 2.666 178.841 176.000 0.292 0.000 0.982 372 Q CA 1.432 57.380 55.803 0.242 0.000 0.838 372 Q CB -0.191 28.784 28.738 0.396 0.000 0.899 372 Q HN 0.619 nan 8.270 nan 0.000 0.423 373 Q N -0.060 119.904 119.800 0.274 0.000 2.135 373 Q HA -0.175 4.166 4.340 0.001 0.000 0.204 373 Q C 2.066 178.181 176.000 0.192 0.000 0.981 373 Q CA 1.320 57.294 55.803 0.286 0.000 0.856 373 Q CB -0.240 28.683 28.738 0.308 0.000 0.902 373 Q HN 0.379 nan 8.270 nan 0.000 0.425 374 A N 0.773 123.662 122.820 0.116 0.000 1.933 374 A HA -0.173 4.148 4.320 0.001 0.000 0.218 374 A C 2.029 179.612 177.584 -0.003 0.000 1.175 374 A CA 1.166 53.222 52.037 0.031 0.000 0.628 374 A CB -0.537 18.466 19.000 0.006 0.000 0.814 374 A HN 0.312 nan 8.150 nan 0.000 0.444 375 I N -0.472 120.122 120.570 0.040 0.000 2.252 375 I HA -0.155 4.016 4.170 0.001 0.000 0.245 375 I C 2.717 178.848 176.117 0.023 0.000 1.102 375 I CA 1.009 62.314 61.300 0.009 0.000 1.385 375 I CB -0.587 37.457 38.000 0.073 0.000 1.064 375 I HN 0.385 nan 8.210 nan 0.000 0.414 376 G N 1.130 110.051 108.800 0.202 0.000 2.440 376 G HA2 -0.287 3.674 3.960 0.001 0.000 0.218 376 G HA3 -0.287 3.674 3.960 0.001 0.000 0.218 376 G C 1.651 176.632 174.900 0.135 0.000 1.154 376 G CA 0.903 46.196 45.100 0.321 0.000 0.767 376 G HN 0.283 nan 8.290 nan 0.000 0.552 377 L N 0.697 121.985 121.223 0.109 0.000 2.072 377 L HA 0.173 4.514 4.340 0.001 0.000 0.205 377 L C 2.580 179.408 176.870 -0.070 0.000 1.079 377 L CA 2.318 57.202 54.840 0.074 0.000 0.752 377 L CB -0.489 41.565 42.059 -0.008 0.000 0.906 377 L HN 0.248 nan 8.230 nan 0.000 0.436 378 K N -1.577 118.691 120.400 -0.220 0.000 2.211 378 K HA -0.185 4.136 4.320 0.001 0.000 0.204 378 K C 0.624 176.868 176.600 -0.593 0.000 1.047 378 K CA 1.342 57.380 56.287 -0.415 0.000 0.935 378 K CB -0.097 32.074 32.500 -0.548 0.000 0.728 378 K HN 0.526 nan 8.250 nan 0.000 0.452 379 H N -1.124 117.701 119.070 -0.407 0.000 2.475 379 H HA 0.006 4.563 4.556 0.001 0.000 0.276 379 H C 0.415 175.441 175.328 -0.504 0.000 1.126 379 H CA -0.324 55.331 56.048 -0.655 0.000 1.023 379 H CB -0.016 28.886 29.762 -1.433 0.000 1.669 379 H HN 0.225 nan 8.280 nan 0.000 0.573 380 Y N 2.042 122.218 120.300 -0.206 0.000 2.040 380 Y HA -0.359 4.191 4.550 -0.000 0.000 0.275 380 Y C 2.383 178.305 175.900 0.037 0.000 1.171 380 Y CA 2.280 60.358 58.100 -0.038 0.000 1.123 380 Y CB -0.047 38.411 38.460 -0.004 0.000 0.963 380 Y HN 0.077 nan 8.280 nan 0.000 0.493 381 S N 0.033 115.825 115.700 0.155 0.000 2.356 381 S HA -0.204 4.267 4.470 0.001 0.000 0.223 381 S C 1.596 176.238 174.600 0.071 0.000 1.032 381 S CA 1.361 59.623 58.200 0.103 0.000 1.005 381 S CB -0.492 62.786 63.200 0.130 0.000 0.867 381 S HN 0.535 nan 8.310 nan 0.000 0.449 382 D N 0.773 121.222 120.400 0.080 0.000 2.133 382 D HA -0.073 4.568 4.640 0.001 0.000 0.195 382 D C 1.349 177.817 176.300 0.280 0.000 0.997 382 D CA 0.947 55.034 54.000 0.145 0.000 0.840 382 D CB -0.288 40.597 40.800 0.142 0.000 0.947 382 D HN 0.303 nan 8.370 nan 0.000 0.452 383 F N 0.138 120.099 119.950 0.018 0.000 2.699 383 F HA 0.095 4.622 4.527 -0.001 0.000 0.298 383 F C 2.074 177.858 175.800 -0.028 0.000 1.154 383 F CA 0.135 58.137 58.000 0.004 0.000 1.457 383 F CB -0.574 38.452 39.000 0.042 0.000 1.106 383 F HN -0.013 nan 8.300 nan 0.000 0.585 384 L N -1.085 120.206 121.223 0.113 0.000 2.585 384 L HA 0.097 4.438 4.340 0.001 0.000 0.226 384 L C 0.693 177.593 176.870 0.051 0.000 1.113 384 L CA 0.204 55.062 54.840 0.029 0.000 0.876 384 L CB -0.021 42.002 42.059 -0.059 0.000 1.072 384 L HN -0.078 nan 8.230 nan 0.000 0.468 385 E N 0.534 120.780 120.200 0.078 0.000 2.283 385 E HA 0.391 4.742 4.350 0.001 0.000 0.267 385 E C -0.410 176.224 176.600 0.057 0.000 1.045 385 E CA -0.610 55.828 56.400 0.065 0.000 0.884 385 E CB 1.336 31.079 29.700 0.072 0.000 1.106 385 E HN 0.121 nan 8.360 nan 0.000 0.408 386 R N 1.412 121.939 120.500 0.045 0.000 2.604 386 R HA 0.430 4.771 4.340 0.001 0.000 0.287 386 R C 0.011 176.335 176.300 0.041 0.000 0.970 386 R CA -0.614 55.509 56.100 0.038 0.000 0.946 386 R CB 1.352 31.670 30.300 0.030 0.000 1.127 386 R HN 0.520 nan 8.270 nan 0.000 0.473 387 M N 0.830 120.455 119.600 0.041 0.000 2.528 387 M HA 0.589 5.069 4.480 0.001 0.000 0.318 387 M C -2.530 173.799 176.300 0.048 0.000 1.195 387 M CA -2.258 53.069 55.300 0.044 0.000 1.000 387 M CB 1.620 34.248 32.600 0.045 0.000 1.615 387 M HN 0.160 nan 8.290 nan 0.000 0.469 388 P HA 0.148 nan 4.420 nan 0.000 0.271 388 P C -0.158 177.185 177.300 0.073 0.000 1.218 388 P CA -0.325 62.804 63.100 0.048 0.000 0.780 388 P CB 0.449 32.173 31.700 0.041 0.000 0.901 389 R N 1.894 122.442 120.500 0.080 0.000 2.159 389 R HA -0.200 4.140 4.340 0.001 0.000 0.237 389 R C 0.974 177.388 176.300 0.191 0.000 1.131 389 R CA 1.630 57.822 56.100 0.152 0.000 0.982 389 R CB -0.835 29.506 30.300 0.069 0.000 0.868 389 R HN 0.251 nan 8.270 nan 0.000 0.453 390 E N 1.238 121.505 120.200 0.111 0.000 2.130 390 E HA -0.229 4.122 4.350 0.001 0.000 0.196 390 E C 1.810 178.461 176.600 0.085 0.000 0.998 390 E CA 1.837 58.295 56.400 0.096 0.000 0.806 390 E CB -0.136 29.598 29.700 0.057 0.000 0.738 390 E HN 0.638 nan 8.360 nan 0.000 0.459 391 E N -0.135 120.109 120.200 0.074 0.000 2.107 391 E HA -0.104 4.247 4.350 0.001 0.000 0.191 391 E C 1.962 178.592 176.600 0.050 0.000 0.982 391 E CA 0.771 57.206 56.400 0.057 0.000 0.809 391 E CB -0.070 29.662 29.700 0.052 0.000 0.756 391 E HN 0.255 nan 8.360 nan 0.000 0.459 392 A N 0.412 123.268 122.820 0.060 0.000 1.908 392 A HA -0.185 4.135 4.320 0.001 0.000 0.218 392 A C 2.354 179.859 177.584 -0.132 0.000 1.181 392 A CA 2.032 54.057 52.037 -0.019 0.000 0.627 392 A CB -0.996 18.026 19.000 0.037 0.000 0.818 392 A HN 0.324 nan 8.150 nan 0.000 0.445 393 T N 0.026 114.568 114.554 -0.019 0.000 2.720 393 T HA -0.166 4.185 4.350 0.001 0.000 0.268 393 T C 1.743 176.414 174.700 -0.048 0.000 1.037 393 T CA 1.712 63.789 62.100 -0.039 0.000 1.144 393 T CB -0.295 68.643 68.868 0.117 0.000 0.864 393 T HN 0.666 nan 8.240 nan 0.000 0.444 394 E N 0.324 120.519 120.200 -0.009 0.000 2.110 394 E HA -0.059 4.291 4.350 0.001 0.000 0.193 394 E C 2.162 178.743 176.600 -0.033 0.000 0.988 394 E CA 0.865 57.256 56.400 -0.015 0.000 0.804 394 E CB -0.230 29.479 29.700 0.014 0.000 0.745 394 E HN 0.486 nan 8.360 nan 0.000 0.458 395 I N 0.999 121.574 120.570 0.007 0.000 2.233 395 I HA -0.215 3.956 4.170 0.001 0.000 0.243 395 I C 2.697 178.806 176.117 -0.013 0.000 1.093 395 I CA 0.799 62.145 61.300 0.077 0.000 1.380 395 I CB -0.154 37.945 38.000 0.166 0.000 1.067 395 I HN 0.080 nan 8.210 nan 0.000 0.413 396 E N 0.908 121.058 120.200 -0.083 0.000 2.070 396 E HA -0.270 4.080 4.350 0.001 0.000 0.197 396 E C 2.093 178.633 176.600 -0.100 0.000 1.004 396 E CA 1.557 57.891 56.400 -0.109 0.000 0.805 396 E CB -0.054 29.519 29.700 -0.213 0.000 0.744 396 E HN 0.451 nan 8.360 nan 0.000 0.451 397 Q N -0.324 119.413 119.800 -0.105 0.000 2.167 397 Q HA -0.079 4.261 4.340 0.001 0.000 0.202 397 Q C 2.198 178.108 176.000 -0.149 0.000 0.970 397 Q CA 1.542 57.282 55.803 -0.105 0.000 0.855 397 Q CB -0.426 28.264 28.738 -0.080 0.000 0.911 397 Q HN 0.314 nan 8.270 nan 0.000 0.438 398 T N 0.722 115.145 114.554 -0.219 0.000 2.777 398 T HA -0.075 4.276 4.350 0.001 0.000 0.266 398 T C 2.100 176.610 174.700 -0.316 0.000 1.040 398 T CA 1.197 63.070 62.100 -0.379 0.000 1.141 398 T CB -0.133 68.257 68.868 -0.796 0.000 0.868 398 T HN 0.034 nan 8.240 nan 0.000 0.444 399 V N 1.464 121.255 119.914 -0.204 0.000 2.323 399 V HA -0.183 3.937 4.120 0.001 0.000 0.244 399 V C 2.655 178.692 176.094 -0.096 0.000 1.041 399 V CA 1.798 64.043 62.300 -0.092 0.000 1.025 399 V CB -0.712 31.117 31.823 0.010 0.000 0.656 399 V HN 0.475 nan 8.190 nan 0.000 0.451 400 Q N 0.504 120.243 119.800 -0.102 0.000 2.096 400 Q HA -0.310 4.031 4.340 0.001 0.000 0.204 400 Q C 2.344 178.263 176.000 -0.135 0.000 0.982 400 Q CA 2.418 58.154 55.803 -0.112 0.000 0.850 400 Q CB -0.193 28.488 28.738 -0.095 0.000 0.901 400 Q HN 0.637 nan 8.270 nan 0.000 0.422 401 K N -0.346 119.977 120.400 -0.128 0.000 2.026 401 K HA -0.152 4.168 4.320 0.001 0.000 0.208 401 K C 1.928 178.457 176.600 -0.118 0.000 1.048 401 K CA 1.329 57.543 56.287 -0.120 0.000 0.929 401 K CB -0.294 32.137 32.500 -0.114 0.000 0.713 401 K HN 0.282 nan 8.250 nan 0.000 0.439 402 A N 0.634 123.391 122.820 -0.105 0.000 2.015 402 A HA -0.033 4.288 4.320 0.001 0.000 0.219 402 A C 2.208 179.753 177.584 -0.066 0.000 1.163 402 A CA 1.668 53.681 52.037 -0.039 0.000 0.646 402 A CB -0.582 18.412 19.000 -0.009 0.000 0.806 402 A HN 0.505 nan 8.150 nan 0.000 0.448 403 A N -0.719 121.983 122.820 -0.197 0.000 1.855 403 A HA -0.107 4.214 4.320 0.001 0.000 0.213 403 A C 2.016 179.160 177.584 -0.732 0.000 1.195 403 A CA 1.344 53.092 52.037 -0.481 0.000 0.610 403 A CB -0.506 18.316 19.000 -0.297 0.000 0.837 403 A HN 0.554 nan 8.150 nan 0.000 0.444 404 Q N -0.457 119.102 119.800 -0.402 0.000 2.500 404 Q HA 0.059 4.400 4.340 0.001 0.000 0.213 404 Q C 2.027 177.866 176.000 -0.269 0.000 0.974 404 Q CA 0.649 56.257 55.803 -0.326 0.000 0.918 404 Q CB -0.265 28.348 28.738 -0.208 0.000 0.980 404 Q HN 0.694 nan 8.270 nan 0.000 0.505 405 A N 0.479 123.152 122.820 -0.246 0.000 1.968 405 A HA -0.109 4.212 4.320 0.001 0.000 0.217 405 A C 1.531 179.106 177.584 -0.015 0.000 1.169 405 A CA 0.855 52.838 52.037 -0.091 0.000 0.638 405 A CB -0.357 18.640 19.000 -0.005 0.000 0.812 405 A HN 0.565 nan 8.150 nan 0.000 0.446 406 F N -2.941 116.992 119.950 -0.028 0.000 2.704 406 F HA 0.452 4.979 4.527 0.001 0.000 0.304 406 F C 0.007 175.801 175.800 -0.011 0.000 1.094 406 F CA -0.350 57.638 58.000 -0.019 0.000 1.275 406 F CB 0.366 39.355 39.000 -0.018 0.000 1.073 406 F HN 0.109 nan 8.300 nan 0.000 0.586 407 N N 0.809 119.306 118.700 -0.338 0.000 2.699 407 N HA 0.036 4.777 4.740 0.001 0.000 0.271 407 N C 0.297 175.672 175.510 -0.225 0.000 1.216 407 N CA 0.548 53.499 53.050 -0.165 0.000 0.844 407 N CB 1.389 39.843 38.487 -0.055 0.000 1.462 407 N HN 0.116 nan 8.380 nan 0.000 0.555 408 S N 0.521 116.135 115.700 -0.144 0.000 2.500 408 S HA -0.031 4.440 4.470 0.001 0.000 0.239 408 S C 1.767 176.252 174.600 -0.191 0.000 0.989 408 S CA 1.055 59.163 58.200 -0.153 0.000 0.951 408 S CB -0.120 63.023 63.200 -0.096 0.000 0.759 408 S HN 0.523 nan 8.310 nan 0.000 0.523 409 G N 1.270 109.945 108.800 -0.208 0.000 2.484 409 G HA2 0.191 4.152 3.960 0.001 0.000 0.218 409 G HA3 0.191 4.152 3.960 0.001 0.000 0.218 409 G C 0.481 174.906 174.900 -0.790 0.000 1.130 409 G CA -0.245 44.591 45.100 -0.441 0.000 0.784 409 G HN 0.493 nan 8.290 nan 0.000 0.543 410 L N 0.842 121.745 121.223 -0.533 0.000 2.525 410 L HA 0.185 4.526 4.340 0.001 0.000 0.278 410 L C -0.063 176.614 176.870 -0.322 0.000 1.218 410 L CA -0.597 53.992 54.840 -0.417 0.000 0.878 410 L CB 0.879 42.761 42.059 -0.294 0.000 1.127 410 L HN 0.065 nan 8.230 nan 0.000 0.492 411 L N 4.639 125.695 121.223 -0.278 0.000 2.287 411 L HA 0.466 4.806 4.340 0.001 0.000 0.287 411 L C -0.804 175.984 176.870 -0.136 0.000 1.022 411 L CA -0.069 54.653 54.840 -0.197 0.000 0.814 411 L CB 1.100 43.026 42.059 -0.221 0.000 1.217 411 L HN 0.597 nan 8.230 nan 0.000 0.420 412 C N 4.816 124.069 119.300 -0.078 0.000 2.396 412 C HA 0.849 5.310 4.460 0.001 0.000 0.321 412 C C -0.464 174.541 174.990 0.025 0.000 1.233 412 C CA -0.961 58.039 59.018 -0.030 0.000 1.440 412 C CB 1.136 28.843 27.740 -0.055 0.000 2.110 412 C HN 0.631 nan 8.230 nan 0.000 0.473 413 V N 2.072 122.037 119.914 0.084 0.000 2.760 413 V HA 0.784 4.904 4.120 0.001 0.000 0.309 413 V C 0.181 176.341 176.094 0.110 0.000 1.077 413 V CA -0.546 61.826 62.300 0.119 0.000 0.910 413 V CB 1.652 33.598 31.823 0.205 0.000 1.008 413 V HN 1.049 nan 8.190 nan 0.000 0.424 414 A N 2.597 125.443 122.820 0.042 0.000 2.366 414 A HA 0.660 4.981 4.320 0.001 0.000 0.272 414 A C 0.232 177.872 177.584 0.094 0.000 1.135 414 A CA -0.108 51.906 52.037 -0.038 0.000 0.804 414 A CB 0.244 18.985 19.000 -0.433 0.000 1.064 414 A HN 0.980 nan 8.150 nan 0.000 0.499 415 C N 1.088 120.396 119.300 0.013 0.000 3.015 415 C HA 0.906 5.367 4.460 0.001 0.000 0.161 415 C C 1.858 176.776 174.990 -0.120 0.000 2.859 415 C CA 0.411 59.414 59.018 -0.026 0.000 1.951 415 C CB -0.461 27.255 27.740 -0.040 0.000 3.072 415 C HN 1.706 nan 8.230 nan 0.000 0.388 416 G N 1.282 109.915 108.800 -0.278 0.000 2.578 416 G HA2 -0.337 3.623 3.960 0.001 0.000 0.313 416 G HA3 -0.337 3.623 3.960 0.001 0.000 0.313 416 G C 1.120 175.951 174.900 -0.115 0.000 1.324 416 G CA 1.598 46.544 45.100 -0.256 0.000 0.955 416 G HN 1.576 nan 8.290 nan 0.000 0.541 417 S N -1.415 114.234 115.700 -0.085 0.000 2.419 417 S HA -0.204 4.267 4.470 0.001 0.000 0.235 417 S C 1.973 176.569 174.600 -0.007 0.000 1.019 417 S CA 2.230 60.403 58.200 -0.045 0.000 0.982 417 S CB -0.425 62.758 63.200 -0.028 0.000 0.789 417 S HN 1.000 nan 8.310 nan 0.000 0.490 418 Y N 2.545 122.791 120.300 -0.089 0.000 2.114 418 Y HA -0.074 4.476 4.550 0.001 0.000 0.284 418 Y C 2.816 178.683 175.900 -0.056 0.000 1.143 418 Y CA 1.922 59.985 58.100 -0.061 0.000 1.135 418 Y CB -0.360 38.068 38.460 -0.053 0.000 0.980 418 Y HN 0.188 nan 8.280 nan 0.000 0.499 419 R N 0.285 120.832 120.500 0.078 0.000 2.092 419 R HA -0.081 4.260 4.340 0.001 0.000 0.231 419 R C 2.164 178.406 176.300 -0.097 0.000 1.119 419 R CA 1.216 57.313 56.100 -0.005 0.000 0.970 419 R CB -0.165 30.162 30.300 0.046 0.000 0.864 419 R HN 0.283 nan 8.270 nan 0.000 0.440 420 R N -0.532 119.906 120.500 -0.103 0.000 2.341 420 R HA -0.016 4.325 4.340 0.001 0.000 0.213 420 R C 0.826 177.055 176.300 -0.119 0.000 1.082 420 R CA 0.816 56.842 56.100 -0.122 0.000 1.017 420 R CB 0.050 30.275 30.300 -0.125 0.000 0.860 420 R HN 0.568 nan 8.270 nan 0.000 0.473 421 G N 1.386 110.091 108.800 -0.158 0.000 2.132 421 G HA2 -0.231 3.730 3.960 0.001 0.000 0.234 421 G HA3 -0.231 3.730 3.960 0.001 0.000 0.234 421 G C -0.142 174.678 174.900 -0.134 0.000 0.989 421 G CA -0.225 44.769 45.100 -0.175 0.000 0.676 421 G HN 0.086 nan 8.290 nan 0.000 0.522 422 K N 0.022 120.359 120.400 -0.105 0.000 2.276 422 K HA 0.622 4.942 4.320 0.001 0.000 0.259 422 K C 1.592 178.158 176.600 -0.058 0.000 1.001 422 K CA 0.199 56.449 56.287 -0.061 0.000 0.927 422 K CB 0.477 32.957 32.500 -0.033 0.000 0.969 422 K HN 0.502 nan 8.250 nan 0.000 0.490 423 A N 0.858 123.659 122.820 -0.031 0.000 2.016 423 A HA -0.036 4.285 4.320 0.001 0.000 0.217 423 A C 0.853 178.440 177.584 0.005 0.000 1.162 423 A CA 1.526 53.552 52.037 -0.019 0.000 0.662 423 A CB -0.242 18.752 19.000 -0.010 0.000 0.812 423 A HN 0.777 nan 8.150 nan 0.000 0.450 424 T N -4.213 110.348 114.554 0.011 0.000 2.906 424 T HA 0.586 4.937 4.350 0.001 0.000 0.295 424 T C -0.832 173.887 174.700 0.032 0.000 1.075 424 T CA -0.861 61.256 62.100 0.028 0.000 1.005 424 T CB 1.527 70.410 68.868 0.025 0.000 1.136 424 T HN 0.201 nan 8.240 nan 0.000 0.498 425 C N 1.180 120.506 119.300 0.043 0.000 2.563 425 C HA 0.794 5.255 4.460 0.001 0.000 0.314 425 C C 1.905 176.907 174.990 0.020 0.000 1.199 425 C CA -0.363 58.677 59.018 0.037 0.000 1.564 425 C CB 1.187 28.968 27.740 0.069 0.000 2.173 425 C HN 1.205 nan 8.230 nan 0.000 0.485 426 G N 0.917 109.719 108.800 0.003 0.000 2.421 426 G HA2 0.169 4.130 3.960 0.001 0.000 0.217 426 G HA3 0.169 4.130 3.960 0.001 0.000 0.217 426 G C 0.141 175.027 174.900 -0.024 0.000 1.143 426 G CA 1.371 46.469 45.100 -0.004 0.000 0.784 426 G HN 0.894 nan 8.290 nan 0.000 0.541 427 D N -2.070 118.308 120.400 -0.036 0.000 2.838 427 D HA 0.398 5.039 4.640 0.001 0.000 0.334 427 D C -1.217 175.056 176.300 -0.046 0.000 1.315 427 D CA -0.768 53.200 54.000 -0.053 0.000 0.917 427 D CB 1.132 41.882 40.800 -0.084 0.000 1.435 427 D HN -0.052 nan 8.370 nan 0.000 0.517 428 V N 0.490 120.378 119.914 -0.043 0.000 2.409 428 V HA 0.404 4.524 4.120 0.001 0.000 0.291 428 V C -1.033 175.033 176.094 -0.046 0.000 1.020 428 V CA -0.768 61.499 62.300 -0.054 0.000 0.848 428 V CB 1.464 33.270 31.823 -0.030 0.000 0.990 428 V HN 0.455 nan 8.190 nan 0.000 0.430 429 D N 4.225 124.546 120.400 -0.132 0.000 2.427 429 D HA 0.354 4.994 4.640 0.001 0.000 0.226 429 D C -0.551 175.789 176.300 0.068 0.000 1.076 429 D CA -0.092 53.801 54.000 -0.177 0.000 0.849 429 D CB 2.316 42.574 40.800 -0.904 0.000 1.052 429 D HN 0.254 nan 8.370 nan 0.000 0.515 430 V N 3.598 123.690 119.914 0.297 0.000 2.350 430 V HA 0.253 4.374 4.120 0.001 0.000 0.276 430 V C 0.364 176.676 176.094 0.365 0.000 1.028 430 V CA -0.805 61.650 62.300 0.257 0.000 0.860 430 V CB 1.806 33.720 31.823 0.151 0.000 0.990 430 V HN 0.397 nan 8.190 nan 0.000 0.453 431 L N 6.886 128.308 121.223 0.331 0.000 2.292 431 L HA 0.649 4.990 4.340 0.001 0.000 0.284 431 L C -0.797 176.140 176.870 0.112 0.000 1.065 431 L CA -0.200 54.784 54.840 0.240 0.000 0.806 431 L CB 0.930 43.191 42.059 0.337 0.000 1.175 431 L HN 0.546 nan 8.230 nan 0.000 0.431 432 I N 4.528 125.117 120.570 0.032 0.000 2.498 432 I HA 0.463 4.633 4.170 0.001 0.000 0.290 432 I C -0.170 175.903 176.117 -0.074 0.000 1.032 432 I CA -0.262 61.011 61.300 -0.045 0.000 1.073 432 I CB 2.149 40.101 38.000 -0.081 0.000 1.251 432 I HN 0.567 nan 8.210 nan 0.000 0.426 433 T N 3.003 117.476 114.554 -0.135 0.000 2.696 433 T HA 0.472 4.823 4.350 0.001 0.000 0.291 433 T C -1.813 172.859 174.700 -0.046 0.000 1.095 433 T CA -0.419 61.612 62.100 -0.116 0.000 1.026 433 T CB 1.638 70.357 68.868 -0.249 0.000 1.390 433 T HN 0.588 nan 8.240 nan 0.000 0.513 434 H N 0.649 119.683 119.070 -0.060 0.000 2.934 434 H HA 0.382 4.939 4.556 0.001 0.000 0.340 434 H C -2.371 172.769 175.328 -0.314 0.000 1.008 434 H CA -1.802 54.174 56.048 -0.119 0.000 1.317 434 H CB 2.430 32.169 29.762 -0.039 0.000 1.670 434 H HN 0.279 nan 8.280 nan 0.000 0.516 435 P HA -0.145 nan 4.420 nan 0.000 0.220 435 P C 0.839 177.833 177.300 -0.511 0.000 1.144 435 P CA 1.424 63.917 63.100 -1.012 0.000 0.800 435 P CB 0.301 31.698 31.700 -0.504 0.000 0.772 436 D N -1.831 118.495 120.400 -0.122 0.000 2.349 436 D HA 0.043 4.683 4.640 0.001 0.000 0.224 436 D C 1.510 177.729 176.300 -0.134 0.000 1.029 436 D CA 0.704 54.583 54.000 -0.202 0.000 0.879 436 D CB -1.015 39.583 40.800 -0.336 0.000 0.906 436 D HN 0.193 nan 8.370 nan 0.000 0.528 437 G N -0.433 108.337 108.800 -0.050 0.000 2.184 437 G HA2 -0.374 3.586 3.960 0.001 0.000 0.264 437 G HA3 -0.374 3.586 3.960 0.001 0.000 0.264 437 G C 1.259 176.264 174.900 0.174 0.000 0.975 437 G CA 1.064 46.225 45.100 0.102 0.000 0.642 437 G HN 0.886 nan 8.290 nan 0.000 0.536 438 R N -1.101 119.443 120.500 0.073 0.000 2.676 438 R HA 0.633 4.974 4.340 0.001 0.000 0.241 438 R C 2.104 178.329 176.300 -0.125 0.000 0.964 438 R CA 1.519 57.621 56.100 0.003 0.000 1.054 438 R CB -0.593 29.678 30.300 -0.049 0.000 1.603 438 R HN 0.662 nan 8.270 nan 0.000 0.577 439 S N 1.290 116.890 115.700 -0.166 0.000 2.607 439 S HA -0.057 4.414 4.470 0.001 0.000 0.224 439 S C 1.511 176.111 174.600 -0.000 0.000 0.969 439 S CA 0.638 58.743 58.200 -0.158 0.000 0.927 439 S CB -0.448 62.542 63.200 -0.350 0.000 0.772 439 S HN 0.848 nan 8.310 nan 0.000 0.533 440 H N 0.825 119.906 119.070 0.018 0.000 2.551 440 H HA 0.208 4.764 4.556 0.001 0.000 0.266 440 H C 0.237 175.587 175.328 0.037 0.000 0.977 440 H CA -0.057 56.020 56.048 0.048 0.000 1.163 440 H CB -0.129 29.665 29.762 0.053 0.000 1.381 440 H HN 0.239 nan 8.280 nan 0.000 0.581 441 R N 0.969 121.182 120.500 -0.479 0.000 2.389 441 R HA 0.252 4.593 4.340 0.001 0.000 0.295 441 R C 0.534 176.774 176.300 -0.100 0.000 1.075 441 R CA 0.294 56.185 56.100 -0.347 0.000 1.005 441 R CB 0.612 30.692 30.300 -0.366 0.000 0.987 441 R HN 0.446 nan 8.270 nan 0.000 0.452 442 G N 3.365 112.158 108.800 -0.012 0.000 2.372 442 G HA2 -0.233 3.728 3.960 0.001 0.000 0.297 442 G HA3 -0.233 3.728 3.960 0.001 0.000 0.297 442 G C 0.429 175.343 174.900 0.024 0.000 1.005 442 G CA 0.764 45.885 45.100 0.034 0.000 1.173 442 G HN 0.844 nan 8.290 nan 0.000 0.511 443 I N -4.588 116.007 120.570 0.041 0.000 4.327 443 I HA 0.437 4.608 4.170 0.001 0.000 0.331 443 I C 1.890 178.019 176.117 0.020 0.000 1.348 443 I CA -0.360 60.958 61.300 0.031 0.000 1.152 443 I CB -0.013 38.074 38.000 0.144 0.000 1.151 443 I HN 0.024 nan 8.210 nan 0.000 0.410 444 F N 1.894 121.884 119.950 0.067 0.000 2.126 444 F HA -0.190 4.339 4.527 0.002 0.000 0.299 444 F C 2.952 178.748 175.800 -0.006 0.000 1.096 444 F CA 2.062 60.092 58.000 0.051 0.000 1.255 444 F CB -0.656 38.385 39.000 0.068 0.000 0.997 444 F HN 0.220 nan 8.300 nan 0.000 0.479 445 S N 0.057 115.855 115.700 0.163 0.000 2.380 445 S HA -0.296 4.175 4.470 0.001 0.000 0.229 445 S C 2.338 176.904 174.600 -0.058 0.000 1.050 445 S CA 1.985 60.208 58.200 0.039 0.000 1.100 445 S CB -0.234 62.964 63.200 -0.003 0.000 0.984 445 S HN 0.348 nan 8.310 nan 0.000 0.434 446 R N -0.224 120.159 120.500 -0.195 0.000 2.066 446 R HA 0.015 4.356 4.340 0.001 0.000 0.232 446 R C 2.429 178.576 176.300 -0.255 0.000 1.131 446 R CA 1.436 57.276 56.100 -0.433 0.000 0.955 446 R CB -0.580 29.043 30.300 -1.128 0.000 0.851 446 R HN 0.424 nan 8.270 nan 0.000 0.432 447 L N 1.082 122.279 121.223 -0.043 0.000 1.994 447 L HA -0.148 4.192 4.340 0.001 0.000 0.208 447 L C 1.924 178.835 176.870 0.069 0.000 1.071 447 L CA 1.719 56.656 54.840 0.162 0.000 0.745 447 L CB -0.412 41.754 42.059 0.178 0.000 0.892 447 L HN 0.143 nan 8.230 nan 0.000 0.431 448 L N -0.539 120.708 121.223 0.039 0.000 2.046 448 L HA -0.226 4.114 4.340 0.001 0.000 0.208 448 L C 2.309 179.175 176.870 -0.007 0.000 1.077 448 L CA 1.734 56.557 54.840 -0.027 0.000 0.747 448 L CB -0.886 41.148 42.059 -0.040 0.000 0.896 448 L HN 0.434 nan 8.230 nan 0.000 0.432 449 D N -0.659 119.738 120.400 -0.006 0.000 2.117 449 D HA -0.221 4.420 4.640 0.001 0.000 0.197 449 D C 2.318 178.622 176.300 0.007 0.000 0.987 449 D CA 1.427 55.422 54.000 -0.007 0.000 0.829 449 D CB 0.122 40.902 40.800 -0.035 0.000 0.961 449 D HN 0.095 nan 8.370 nan 0.000 0.460 450 S N -1.050 114.658 115.700 0.014 0.000 2.356 450 S HA -0.054 4.417 4.470 0.001 0.000 0.223 450 S C 1.991 176.624 174.600 0.056 0.000 1.032 450 S CA 0.829 59.055 58.200 0.043 0.000 1.005 450 S CB -0.369 62.889 63.200 0.096 0.000 0.867 450 S HN 0.353 nan 8.310 nan 0.000 0.449 451 L N 0.413 121.678 121.223 0.070 0.000 2.291 451 L HA 0.056 4.396 4.340 0.001 0.000 0.214 451 L C 2.711 179.663 176.870 0.137 0.000 1.120 451 L CA 0.820 55.735 54.840 0.124 0.000 0.799 451 L CB -0.288 41.875 42.059 0.173 0.000 0.925 451 L HN 0.229 nan 8.230 nan 0.000 0.446 452 R N -0.634 119.911 120.500 0.076 0.000 2.119 452 R HA -0.133 4.207 4.340 0.001 0.000 0.222 452 R C 2.223 178.560 176.300 0.062 0.000 1.088 452 R CA 0.573 56.713 56.100 0.066 0.000 0.984 452 R CB -0.096 30.229 30.300 0.041 0.000 0.884 452 R HN 0.153 nan 8.270 nan 0.000 0.447 453 Q N 1.767 121.597 119.800 0.051 0.000 2.135 453 Q HA -0.210 4.131 4.340 0.001 0.000 0.204 453 Q C 0.954 176.983 176.000 0.049 0.000 0.981 453 Q CA 2.031 57.858 55.803 0.040 0.000 0.856 453 Q CB 0.066 28.821 28.738 0.029 0.000 0.902 453 Q HN 0.526 nan 8.270 nan 0.000 0.425 454 E N -1.952 118.287 120.200 0.066 0.000 2.403 454 E HA 0.239 4.590 4.350 0.001 0.000 0.188 454 E C 0.742 177.406 176.600 0.107 0.000 1.056 454 E CA 0.292 56.735 56.400 0.071 0.000 0.892 454 E CB -0.120 29.610 29.700 0.051 0.000 1.049 454 E HN 0.368 nan 8.360 nan 0.000 0.465 455 G N 1.423 110.285 108.800 0.105 0.000 2.212 455 G HA2 -0.380 3.580 3.960 0.001 0.000 0.267 455 G HA3 -0.380 3.580 3.960 0.001 0.000 0.267 455 G C 0.304 175.292 174.900 0.146 0.000 1.002 455 G CA 0.626 45.788 45.100 0.103 0.000 0.729 455 G HN 0.486 nan 8.290 nan 0.000 0.517 456 F N 0.177 120.137 119.950 0.017 0.000 2.234 456 F HA 0.386 4.914 4.527 0.002 0.000 0.296 456 F C 1.445 177.265 175.800 0.034 0.000 1.089 456 F CA 0.424 58.433 58.000 0.015 0.000 1.343 456 F CB 0.089 39.092 39.000 0.006 0.000 1.040 456 F HN 0.133 nan 8.300 nan 0.000 0.498 457 L N 1.077 122.283 121.223 -0.028 0.000 2.326 457 L HA 0.211 4.551 4.340 0.001 0.000 0.278 457 L C 1.348 178.213 176.870 -0.008 0.000 1.092 457 L CA 0.302 55.090 54.840 -0.087 0.000 0.810 457 L CB 1.344 43.410 42.059 0.011 0.000 1.153 457 L HN 0.187 nan 8.230 nan 0.000 0.439 458 T N -2.635 111.925 114.554 0.010 0.000 2.999 458 T HA 0.228 4.578 4.350 0.001 0.000 0.247 458 T C 0.126 174.878 174.700 0.087 0.000 1.012 458 T CA -0.112 62.036 62.100 0.081 0.000 1.048 458 T CB 0.323 69.301 68.868 0.184 0.000 1.020 458 T HN 0.553 nan 8.240 nan 0.000 0.478 459 D N 0.935 121.382 120.400 0.079 0.000 2.753 459 D HA 0.524 5.165 4.640 0.001 0.000 0.224 459 D C -1.861 174.477 176.300 0.063 0.000 1.213 459 D CA -0.671 53.371 54.000 0.071 0.000 0.833 459 D CB 1.648 42.498 40.800 0.083 0.000 1.607 459 D HN 0.032 nan 8.370 nan 0.000 0.463 460 D N 1.406 121.834 120.400 0.046 0.000 2.256 460 D HA 0.314 4.955 4.640 0.001 0.000 0.240 460 D C 0.494 176.715 176.300 -0.131 0.000 1.062 460 D CA -0.405 53.589 54.000 -0.010 0.000 0.832 460 D CB 2.260 43.123 40.800 0.105 0.000 1.135 460 D HN 0.276 nan 8.370 nan 0.000 0.484 461 L N 0.712 121.749 121.223 -0.310 0.000 2.349 461 L HA 0.211 4.552 4.340 0.001 0.000 0.200 461 L C 0.333 177.112 176.870 -0.152 0.000 1.064 461 L CA 0.473 55.127 54.840 -0.310 0.000 0.821 461 L CB 0.412 42.008 42.059 -0.773 0.000 1.027 461 L HN 0.115 nan 8.230 nan 0.000 0.476 462 V N -0.671 119.110 119.914 -0.222 0.000 2.569 462 V HA 0.474 4.594 4.120 0.001 0.000 0.301 462 V C -0.778 175.211 176.094 -0.175 0.000 1.044 462 V CA -0.374 61.864 62.300 -0.104 0.000 0.874 462 V CB 1.686 33.507 31.823 -0.004 0.000 1.002 462 V HN 0.149 nan 8.190 nan 0.000 0.424 463 S N 4.069 119.720 115.700 -0.083 0.000 2.465 463 S HA 0.192 4.663 4.470 0.001 0.000 0.186 463 S C -0.734 173.842 174.600 -0.040 0.000 0.839 463 S CA -0.488 57.681 58.200 -0.052 0.000 1.037 463 S CB 0.733 63.993 63.200 0.100 0.000 1.407 463 S HN 0.813 nan 8.310 nan 0.000 0.396 464 Q N 2.708 122.463 119.800 -0.075 0.000 2.664 464 Q HA 0.234 4.574 4.340 0.001 0.000 0.223 464 Q C 0.637 176.615 176.000 -0.037 0.000 1.298 464 Q CA -0.007 55.772 55.803 -0.040 0.000 0.965 464 Q CB 0.247 28.966 28.738 -0.032 0.000 1.510 464 Q HN 0.699 nan 8.270 nan 0.000 0.567 465 E N 1.260 121.454 120.200 -0.011 0.000 2.481 465 E HA -0.116 4.234 4.350 0.001 0.000 0.195 465 E C 0.659 177.270 176.600 0.019 0.000 1.047 465 E CA 0.320 56.726 56.400 0.011 0.000 0.867 465 E CB 0.494 30.211 29.700 0.029 0.000 0.858 465 E HN 0.541 nan 8.360 nan 0.000 0.513 466 E N 0.814 121.022 120.200 0.014 0.000 2.152 466 E HA -0.082 4.269 4.350 0.001 0.000 0.192 466 E C 0.593 177.203 176.600 0.017 0.000 0.983 466 E CA 0.406 56.815 56.400 0.015 0.000 0.818 466 E CB 0.027 29.734 29.700 0.012 0.000 0.758 466 E HN -0.001 nan 8.360 nan 0.000 0.467 467 N N 0.344 119.054 118.700 0.016 0.000 2.458 467 N HA 0.063 4.804 4.740 0.001 0.000 0.270 467 N C 0.773 176.307 175.510 0.040 0.000 1.102 467 N CA 0.146 53.210 53.050 0.023 0.000 0.967 467 N CB 1.362 39.861 38.487 0.019 0.000 1.078 467 N HN 0.085 nan 8.380 nan 0.000 0.471 468 G N 2.026 110.851 108.800 0.041 0.000 2.679 468 G HA2 -0.136 3.825 3.960 0.001 0.000 0.212 468 G HA3 -0.136 3.825 3.960 0.001 0.000 0.212 468 G C 0.553 175.500 174.900 0.079 0.000 1.137 468 G CA 0.456 45.589 45.100 0.054 0.000 0.787 468 G HN 0.576 nan 8.290 nan 0.000 0.534 469 Q N 0.018 119.863 119.800 0.074 0.000 2.188 469 Q HA 0.147 4.488 4.340 0.001 0.000 0.212 469 Q C 0.609 176.679 176.000 0.116 0.000 0.846 469 Q CA -0.307 55.552 55.803 0.094 0.000 0.989 469 Q CB 0.107 28.883 28.738 0.064 0.000 1.114 469 Q HN 0.693 nan 8.270 nan 0.000 0.488 470 Q N 1.079 120.945 119.800 0.110 0.000 2.304 470 Q HA -0.111 4.230 4.340 0.001 0.000 0.315 470 Q C 0.402 176.509 176.000 0.178 0.000 1.075 470 Q CA 0.790 56.616 55.803 0.039 0.000 0.988 470 Q CB 0.635 29.300 28.738 -0.121 0.000 1.146 470 Q HN 0.257 nan 8.270 nan 0.000 0.383 471 Q N 2.588 122.453 119.800 0.109 0.000 2.402 471 Q HA 0.091 4.431 4.340 0.001 0.000 0.231 471 Q C -0.379 175.776 176.000 0.258 0.000 0.888 471 Q CA 0.519 56.465 55.803 0.238 0.000 0.938 471 Q CB 0.642 29.470 28.738 0.150 0.000 1.086 471 Q HN 0.579 nan 8.270 nan 0.000 0.543 472 K N -0.846 119.547 120.400 -0.012 0.000 2.477 472 K HA 0.371 4.692 4.320 0.001 0.000 0.255 472 K C -1.823 174.654 176.600 -0.204 0.000 0.952 472 K CA -0.928 55.379 56.287 0.033 0.000 0.826 472 K CB 1.741 34.275 32.500 0.056 0.000 1.331 472 K HN -0.116 nan 8.250 nan 0.000 0.437 473 Y N 3.035 123.287 120.300 -0.080 0.000 2.331 473 Y HA 0.458 5.009 4.550 0.002 0.000 0.334 473 Y C -1.787 174.144 175.900 0.051 0.000 0.960 473 Y CA -0.912 57.145 58.100 -0.072 0.000 1.130 473 Y CB 1.360 39.855 38.460 0.058 0.000 1.164 473 Y HN 0.549 nan 8.280 nan 0.000 0.458 474 L N 7.376 128.209 121.223 -0.650 0.000 2.305 474 L HA 0.878 5.219 4.340 0.001 0.000 0.284 474 L C 0.217 176.486 176.870 -1.002 0.000 1.013 474 L CA -0.508 53.994 54.840 -0.563 0.000 0.819 474 L CB 1.366 43.290 42.059 -0.225 0.000 1.227 474 L HN 0.914 nan 8.230 nan 0.000 0.417 475 G N 2.339 110.687 108.800 -0.754 0.000 2.753 475 G HA2 0.686 4.647 3.960 0.001 0.000 0.303 475 G HA3 0.686 4.647 3.960 0.001 0.000 0.303 475 G C -1.686 173.097 174.900 -0.195 0.000 1.242 475 G CA -0.394 44.423 45.100 -0.471 0.000 0.810 475 G HN 0.220 nan 8.290 nan 0.000 0.515 476 V N -0.002 119.884 119.914 -0.047 0.000 2.686 476 V HA 0.595 4.716 4.120 0.001 0.000 0.306 476 V C 0.056 176.090 176.094 -0.101 0.000 1.065 476 V CA -0.718 61.539 62.300 -0.071 0.000 0.894 476 V CB 0.771 32.565 31.823 -0.048 0.000 1.004 476 V HN 1.407 nan 8.190 nan 0.000 0.424 477 C N 3.264 122.432 119.300 -0.220 0.000 3.044 477 C HA 0.988 5.449 4.460 0.001 0.000 0.315 477 C C -0.544 174.206 174.990 -0.400 0.000 1.320 477 C CA -0.969 57.724 59.018 -0.542 0.000 1.582 477 C CB 2.024 29.032 27.740 -1.220 0.000 2.039 477 C HN 1.064 nan 8.230 nan 0.000 0.466 478 R N 1.210 121.431 120.500 -0.465 0.000 2.510 478 R HA 0.603 4.943 4.340 0.001 0.000 0.287 478 R C -1.230 175.053 176.300 -0.029 0.000 1.084 478 R CA -0.574 55.372 56.100 -0.258 0.000 0.934 478 R CB 1.055 31.112 30.300 -0.404 0.000 1.201 478 R HN 0.932 nan 8.270 nan 0.000 0.431 479 L N 5.022 126.309 121.223 0.106 0.000 2.499 479 L HA 0.216 4.556 4.340 0.001 0.000 0.281 479 L C -1.763 175.159 176.870 0.087 0.000 1.234 479 L CA -1.407 53.549 54.840 0.192 0.000 0.839 479 L CB 0.167 42.307 42.059 0.135 0.000 1.104 479 L HN 0.485 nan 8.230 nan 0.000 0.500 480 P HA 0.360 nan 4.420 nan 0.000 0.274 480 P C -0.035 177.280 177.300 0.024 0.000 1.246 480 P CA 0.105 63.232 63.100 0.046 0.000 0.795 480 P CB 0.914 32.641 31.700 0.044 0.000 1.006 481 G N 0.465 109.273 108.800 0.015 0.000 2.685 481 G HA2 -0.006 3.954 3.960 0.001 0.000 0.387 481 G HA3 -0.006 3.954 3.960 0.001 0.000 0.387 481 G C -3.001 171.901 174.900 0.005 0.000 1.324 481 G CA -0.811 44.296 45.100 0.010 0.000 0.878 481 G HN 0.566 nan 8.290 nan 0.000 0.527 482 P HA 0.545 nan 4.420 nan 0.000 0.281 482 P C 0.979 178.282 177.300 0.006 0.000 1.264 482 P CA 1.202 64.306 63.100 0.006 0.000 0.824 482 P CB 0.938 32.643 31.700 0.008 0.000 1.092 483 G N -0.270 108.534 108.800 0.007 0.000 2.168 483 G HA2 -0.211 3.749 3.960 0.001 0.000 0.263 483 G HA3 -0.211 3.749 3.960 0.001 0.000 0.263 483 G C 0.170 175.074 174.900 0.006 0.000 0.977 483 G CA -0.191 44.915 45.100 0.010 0.000 0.659 483 G HN 0.568 nan 8.290 nan 0.000 0.533 484 R N 0.213 120.709 120.500 -0.007 0.000 2.349 484 R HA 0.561 4.901 4.340 0.001 0.000 0.299 484 R C 0.495 176.768 176.300 -0.046 0.000 1.027 484 R CA -0.481 55.605 56.100 -0.024 0.000 0.958 484 R CB 0.753 31.031 30.300 -0.038 0.000 1.047 484 R HN 0.230 nan 8.270 nan 0.000 0.468 485 R N 1.306 121.787 120.500 -0.032 0.000 2.643 485 R HA 0.324 4.665 4.340 0.001 0.000 0.272 485 R C -0.222 176.032 176.300 -0.077 0.000 0.995 485 R CA -1.060 55.031 56.100 -0.014 0.000 1.032 485 R CB 0.429 30.759 30.300 0.050 0.000 1.126 485 R HN 0.562 nan 8.270 nan 0.000 0.505 486 H N 1.208 120.265 119.070 -0.021 0.000 2.803 486 H HA 0.211 4.768 4.556 0.002 0.000 0.330 486 H C 0.162 175.468 175.328 -0.036 0.000 1.057 486 H CA 0.481 56.470 56.048 -0.098 0.000 1.458 486 H CB 0.572 30.154 29.762 -0.300 0.000 1.470 486 H HN -0.055 nan 8.280 nan 0.000 0.560 487 R N 2.595 123.119 120.500 0.039 0.000 2.740 487 R HA 0.399 4.740 4.340 0.001 0.000 0.282 487 R C -0.170 176.100 176.300 -0.051 0.000 0.969 487 R CA -0.996 55.117 56.100 0.022 0.000 0.918 487 R CB 1.555 31.853 30.300 -0.002 0.000 1.175 487 R HN 0.664 nan 8.270 nan 0.000 0.464 488 R N 1.203 121.617 120.500 -0.144 0.000 2.389 488 R HA 0.266 4.606 4.340 0.001 0.000 0.295 488 R C -0.226 175.993 176.300 -0.134 0.000 1.075 488 R CA -0.466 55.464 56.100 -0.283 0.000 1.005 488 R CB 0.425 30.435 30.300 -0.484 0.000 0.987 488 R HN 0.206 nan 8.270 nan 0.000 0.452 489 L N 2.963 124.134 121.223 -0.086 0.000 2.349 489 L HA 0.408 4.748 4.340 0.001 0.000 0.278 489 L C -1.473 175.462 176.870 0.109 0.000 0.996 489 L CA -0.467 54.404 54.840 0.052 0.000 0.825 489 L CB 1.814 43.955 42.059 0.136 0.000 1.243 489 L HN 0.484 nan 8.230 nan 0.000 0.412 490 D N 6.286 126.783 120.400 0.162 0.000 2.408 490 D HA 0.540 5.180 4.640 0.001 0.000 0.243 490 D C -0.591 175.963 176.300 0.423 0.000 1.075 490 D CA 0.284 54.448 54.000 0.273 0.000 0.832 490 D CB 2.030 43.005 40.800 0.291 0.000 1.162 490 D HN 0.431 nan 8.370 nan 0.000 0.515 491 I N 2.801 123.649 120.570 0.462 0.000 2.433 491 I HA 0.445 4.615 4.170 0.001 0.000 0.292 491 I C 0.062 176.427 176.117 0.413 0.000 1.001 491 I CA -1.051 60.518 61.300 0.448 0.000 1.119 491 I CB 1.723 40.005 38.000 0.470 0.000 1.289 491 I HN 0.247 nan 8.210 nan 0.000 0.438 492 I N 3.942 124.632 120.570 0.199 0.000 2.569 492 I HA 0.709 4.880 4.170 0.001 0.000 0.296 492 I C -1.142 175.028 176.117 0.087 0.000 1.028 492 I CA -0.898 60.478 61.300 0.128 0.000 1.082 492 I CB 2.139 39.988 38.000 -0.252 0.000 1.264 492 I HN 0.166 nan 8.210 nan 0.000 0.429 493 V N 6.326 126.318 119.914 0.130 0.000 2.384 493 V HA 0.549 4.670 4.120 0.001 0.000 0.287 493 V C 0.103 176.244 176.094 0.078 0.000 1.020 493 V CA -0.531 61.767 62.300 -0.003 0.000 0.850 493 V CB 1.516 33.220 31.823 -0.198 0.000 0.987 493 V HN 0.689 nan 8.190 nan 0.000 0.436 494 V N 3.776 123.690 119.914 -0.001 0.000 2.914 494 V HA 0.793 4.914 4.120 0.001 0.000 0.314 494 V C -2.833 173.074 176.094 -0.313 0.000 1.084 494 V CA -2.957 59.315 62.300 -0.045 0.000 0.963 494 V CB 2.189 34.019 31.823 0.010 0.000 1.025 494 V HN 0.629 nan 8.190 nan 0.000 0.432 495 P HA 0.117 nan 4.420 nan 0.000 0.267 495 P C -0.125 177.072 177.300 -0.172 0.000 1.200 495 P CA 0.266 63.006 63.100 -0.601 0.000 0.772 495 P CB 0.210 31.816 31.700 -0.158 0.000 0.855 496 Y N 2.516 122.698 120.300 -0.196 0.000 2.207 496 Y HA -0.258 4.293 4.550 0.001 0.000 0.287 496 Y C 2.297 178.237 175.900 0.066 0.000 1.156 496 Y CA 2.452 60.523 58.100 -0.048 0.000 1.182 496 Y CB -0.740 37.713 38.460 -0.013 0.000 0.979 496 Y HN 0.368 nan 8.280 nan 0.000 0.521 497 S N -0.584 115.164 115.700 0.081 0.000 2.419 497 S HA -0.198 4.273 4.470 0.001 0.000 0.233 497 S C 1.370 175.978 174.600 0.013 0.000 1.016 497 S CA 1.534 59.758 58.200 0.039 0.000 0.974 497 S CB -0.441 62.801 63.200 0.069 0.000 0.786 497 S HN 0.663 nan 8.310 nan 0.000 0.492 498 E N 0.015 120.233 120.200 0.031 0.000 2.463 498 E HA 0.192 4.543 4.350 0.001 0.000 0.193 498 E C 0.942 177.591 176.600 0.081 0.000 1.041 498 E CA -0.352 56.081 56.400 0.055 0.000 0.879 498 E CB -0.150 29.607 29.700 0.095 0.000 0.997 498 E HN 0.459 nan 8.360 nan 0.000 0.478 499 F N 2.628 122.482 119.950 -0.160 0.000 2.065 499 F HA -0.271 4.256 4.527 0.001 0.000 0.298 499 F C 2.224 177.976 175.800 -0.080 0.000 1.112 499 F CA 1.696 59.597 58.000 -0.165 0.000 1.212 499 F CB -0.690 38.083 39.000 -0.379 0.000 0.975 499 F HN 0.037 nan 8.300 nan 0.000 0.476 500 A N -0.704 121.979 122.820 -0.230 0.000 1.877 500 A HA -0.214 4.107 4.320 0.001 0.000 0.216 500 A C 2.474 179.993 177.584 -0.108 0.000 1.186 500 A CA 1.817 53.690 52.037 -0.273 0.000 0.620 500 A CB -1.618 17.289 19.000 -0.155 0.000 0.822 500 A HN 0.551 nan 8.150 nan 0.000 0.443 501 C N -1.102 118.176 119.300 -0.037 0.000 2.440 501 C HA 0.115 4.576 4.460 0.001 0.000 0.278 501 C C 3.314 178.337 174.990 0.055 0.000 1.295 501 C CA 0.632 59.653 59.018 0.004 0.000 1.738 501 C CB -1.298 26.442 27.740 0.000 0.000 1.987 501 C HN 0.700 nan 8.230 nan 0.000 0.492 502 A N 0.111 122.969 122.820 0.064 0.000 1.902 502 A HA -0.139 4.182 4.320 0.001 0.000 0.217 502 A C 2.036 179.752 177.584 0.219 0.000 1.181 502 A CA 1.633 53.752 52.037 0.137 0.000 0.623 502 A CB -0.615 18.464 19.000 0.131 0.000 0.818 502 A HN 0.495 nan 8.150 nan 0.000 0.443 503 L N -0.895 120.393 121.223 0.108 0.000 2.027 503 L HA -0.071 4.269 4.340 0.001 0.000 0.206 503 L C 2.285 179.211 176.870 0.094 0.000 1.074 503 L CA 1.899 56.788 54.840 0.081 0.000 0.745 503 L CB -0.551 41.397 42.059 -0.185 0.000 0.898 503 L HN 0.364 nan 8.230 nan 0.000 0.433 504 L N -1.254 120.013 121.223 0.074 0.000 1.989 504 L HA -0.264 4.077 4.340 0.001 0.000 0.211 504 L C 2.472 179.428 176.870 0.144 0.000 1.071 504 L CA 2.258 57.160 54.840 0.103 0.000 0.749 504 L CB -0.975 41.138 42.059 0.090 0.000 0.890 504 L HN 0.525 nan 8.230 nan 0.000 0.431 505 Y N -0.736 119.608 120.300 0.073 0.000 2.097 505 Y HA -0.321 4.229 4.550 0.000 0.000 0.282 505 Y C 2.208 178.228 175.900 0.199 0.000 1.152 505 Y CA 2.010 60.169 58.100 0.098 0.000 1.136 505 Y CB -0.951 37.539 38.460 0.050 0.000 0.975 505 Y HN 0.217 nan 8.280 nan 0.000 0.498 506 F N 0.125 119.869 119.950 -0.343 0.000 2.604 506 F HA -0.134 4.393 4.527 0.000 0.000 0.298 506 F C 1.832 177.480 175.800 -0.254 0.000 1.131 506 F CA 1.064 58.788 58.000 -0.460 0.000 1.457 506 F CB 0.141 39.083 39.000 -0.097 0.000 1.095 506 F HN 0.116 nan 8.300 nan 0.000 0.574 507 T N -0.440 114.065 114.554 -0.083 0.000 3.035 507 T HA 0.203 4.554 4.350 0.001 0.000 0.259 507 T C 1.132 175.720 174.700 -0.186 0.000 1.078 507 T CA 0.716 62.737 62.100 -0.132 0.000 1.132 507 T CB -0.399 68.421 68.868 -0.081 0.000 0.900 507 T HN 0.535 nan 8.240 nan 0.000 0.480 508 G N 1.767 110.475 108.800 -0.154 0.000 2.569 508 G HA2 -0.270 3.690 3.960 0.001 0.000 0.259 508 G HA3 -0.270 3.690 3.960 0.001 0.000 0.259 508 G C 0.394 175.151 174.900 -0.237 0.000 1.263 508 G CA -0.070 44.957 45.100 -0.122 0.000 0.928 508 G HN 0.953 nan 8.290 nan 0.000 0.572 509 S N -0.150 115.423 115.700 -0.211 0.000 2.634 509 S HA 0.604 5.075 4.470 0.001 0.000 0.254 509 S C 2.011 176.622 174.600 0.019 0.000 1.299 509 S CA 0.866 59.026 58.200 -0.067 0.000 0.974 509 S CB 0.867 64.066 63.200 -0.002 0.000 1.001 509 S HN 2.344 nan 8.310 nan 0.000 0.584 510 A N 0.145 122.996 122.820 0.052 0.000 1.877 510 A HA -0.162 4.158 4.320 0.001 0.000 0.216 510 A C 2.264 179.929 177.584 0.136 0.000 1.186 510 A CA 1.843 53.932 52.037 0.087 0.000 0.620 510 A CB -1.750 17.304 19.000 0.090 0.000 0.822 510 A HN 1.042 nan 8.150 nan 0.000 0.443 511 H N -2.051 117.086 119.070 0.111 0.000 2.387 511 H HA -0.162 4.394 4.556 0.001 0.000 0.299 511 H C 1.977 177.386 175.328 0.134 0.000 1.090 511 H CA 1.793 57.945 56.048 0.173 0.000 1.332 511 H CB -0.235 29.697 29.762 0.283 0.000 1.386 511 H HN 0.512 nan 8.280 nan 0.000 0.516 512 F N 2.020 121.760 119.950 -0.350 0.000 2.069 512 F HA -0.255 4.272 4.527 0.001 0.000 0.298 512 F C 2.279 177.786 175.800 -0.487 0.000 1.113 512 F CA 1.681 59.166 58.000 -0.858 0.000 1.214 512 F CB -0.422 37.936 39.000 -1.071 0.000 0.978 512 F HN 0.107 nan 8.300 nan 0.000 0.474 513 N N 0.776 119.360 118.700 -0.193 0.000 2.061 513 N HA -0.198 4.543 4.740 0.001 0.000 0.193 513 N C 1.934 177.317 175.510 -0.212 0.000 1.030 513 N CA 1.760 54.706 53.050 -0.174 0.000 0.856 513 N CB -0.500 38.016 38.487 0.048 0.000 1.023 513 N HN 0.384 nan 8.380 nan 0.000 0.424 514 R N 0.409 120.833 120.500 -0.127 0.000 2.091 514 R HA 0.006 4.347 4.340 0.001 0.000 0.238 514 R C 2.377 178.592 176.300 -0.141 0.000 1.136 514 R CA 1.496 57.556 56.100 -0.068 0.000 0.959 514 R CB -0.254 30.080 30.300 0.057 0.000 0.856 514 R HN 0.181 nan 8.270 nan 0.000 0.437 515 S N 0.653 116.191 115.700 -0.269 0.000 2.356 515 S HA -0.121 4.349 4.470 0.001 0.000 0.223 515 S C 1.988 176.437 174.600 -0.252 0.000 1.032 515 S CA 1.141 59.215 58.200 -0.211 0.000 1.005 515 S CB -0.102 63.028 63.200 -0.117 0.000 0.867 515 S HN 0.180 nan 8.310 nan 0.000 0.449 516 M N 1.510 120.825 119.600 -0.474 0.000 2.073 516 M HA -0.095 4.385 4.480 0.001 0.000 0.258 516 M C 2.198 178.343 176.300 -0.258 0.000 1.070 516 M CA 1.600 56.628 55.300 -0.454 0.000 1.103 516 M CB -1.181 31.003 32.600 -0.693 0.000 1.321 516 M HN 0.284 nan 8.290 nan 0.000 0.405 517 R N -0.271 120.104 120.500 -0.208 0.000 2.092 517 R HA -0.020 4.320 4.340 0.001 0.000 0.231 517 R C 2.331 178.581 176.300 -0.083 0.000 1.119 517 R CA 1.305 57.333 56.100 -0.120 0.000 0.970 517 R CB -0.510 29.742 30.300 -0.079 0.000 0.864 517 R HN 0.410 nan 8.270 nan 0.000 0.440 518 A N 1.284 124.058 122.820 -0.078 0.000 1.933 518 A HA -0.147 4.174 4.320 0.001 0.000 0.218 518 A C 2.089 179.642 177.584 -0.051 0.000 1.175 518 A CA 1.009 53.018 52.037 -0.047 0.000 0.628 518 A CB -0.388 18.596 19.000 -0.026 0.000 0.814 518 A HN 0.241 nan 8.150 nan 0.000 0.444 519 L N -0.262 120.918 121.223 -0.071 0.000 2.027 519 L HA -0.027 4.314 4.340 0.001 0.000 0.206 519 L C 2.683 179.519 176.870 -0.057 0.000 1.074 519 L CA 2.144 56.949 54.840 -0.059 0.000 0.745 519 L CB -0.710 41.306 42.059 -0.072 0.000 0.898 519 L HN 0.328 nan 8.230 nan 0.000 0.433 520 A N -0.463 122.312 122.820 -0.075 0.000 1.908 520 A HA -0.307 4.014 4.320 0.001 0.000 0.218 520 A C 2.473 180.032 177.584 -0.042 0.000 1.181 520 A CA 2.195 54.195 52.037 -0.061 0.000 0.627 520 A CB -0.704 18.252 19.000 -0.073 0.000 0.818 520 A HN 0.534 nan 8.150 nan 0.000 0.445 521 K N -0.402 119.974 120.400 -0.040 0.000 2.097 521 K HA -0.154 4.167 4.320 0.001 0.000 0.205 521 K C 2.171 178.755 176.600 -0.027 0.000 1.050 521 K CA 1.941 58.210 56.287 -0.029 0.000 0.938 521 K CB -0.389 32.095 32.500 -0.027 0.000 0.718 521 K HN 0.649 nan 8.250 nan 0.000 0.442 522 T N -0.722 113.815 114.554 -0.028 0.000 2.759 522 T HA -0.142 4.208 4.350 0.001 0.000 0.269 522 T C 1.345 176.033 174.700 -0.021 0.000 1.042 522 T CA 1.315 63.400 62.100 -0.024 0.000 1.140 522 T CB -0.199 68.655 68.868 -0.023 0.000 0.864 522 T HN 0.258 nan 8.240 nan 0.000 0.455 523 K N 1.103 121.491 120.400 -0.021 0.000 2.469 523 K HA 0.395 4.715 4.320 0.001 0.000 0.201 523 K C 1.316 177.906 176.600 -0.015 0.000 1.028 523 K CA 0.211 56.488 56.287 -0.016 0.000 1.170 523 K CB -0.036 32.455 32.500 -0.016 0.000 0.874 523 K HN 0.514 nan 8.250 nan 0.000 0.507 524 G N 1.858 110.648 108.800 -0.017 0.000 2.198 524 G HA2 -0.302 3.658 3.960 0.001 0.000 0.260 524 G HA3 -0.302 3.658 3.960 0.001 0.000 0.260 524 G C 0.054 174.946 174.900 -0.014 0.000 1.025 524 G CA 0.634 45.725 45.100 -0.014 0.000 0.769 524 G HN 0.238 nan 8.290 nan 0.000 0.507 525 M N -0.796 118.793 119.600 -0.018 0.000 2.861 525 M HA 0.768 5.249 4.480 0.001 0.000 0.294 525 M C 0.206 176.492 176.300 -0.023 0.000 1.185 525 M CA -0.885 54.403 55.300 -0.019 0.000 0.809 525 M CB 2.324 34.911 32.600 -0.023 0.000 1.722 525 M HN 0.182 nan 8.290 nan 0.000 0.496 526 S N 0.772 116.458 115.700 -0.023 0.000 2.572 526 S HA 0.713 5.184 4.470 0.001 0.000 0.274 526 S C -2.113 172.469 174.600 -0.030 0.000 1.150 526 S CA -0.704 57.481 58.200 -0.025 0.000 0.944 526 S CB 1.400 64.592 63.200 -0.014 0.000 1.071 526 S HN 0.555 nan 8.310 nan 0.000 0.479 527 L N 4.632 125.830 121.223 -0.042 0.000 2.362 527 L HA 0.914 5.254 4.340 0.001 0.000 0.275 527 L C -0.421 176.422 176.870 -0.044 0.000 0.998 527 L CA 0.233 55.043 54.840 -0.050 0.000 0.820 527 L CB 1.806 43.814 42.059 -0.085 0.000 1.270 527 L HN 0.781 nan 8.230 nan 0.000 0.415 528 S N 2.346 118.022 115.700 -0.040 0.000 2.685 528 S HA 0.467 4.937 4.470 0.001 0.000 0.282 528 S C 0.400 174.933 174.600 -0.111 0.000 1.159 528 S CA -0.206 57.951 58.200 -0.072 0.000 0.833 528 S CB 1.194 64.373 63.200 -0.034 0.000 1.151 528 S HN 0.692 nan 8.310 nan 0.000 0.485 529 E N 0.440 120.473 120.200 -0.278 0.000 2.401 529 E HA -0.193 4.157 4.350 0.001 0.000 0.199 529 E C 0.771 177.192 176.600 -0.297 0.000 1.023 529 E CA 1.215 57.407 56.400 -0.347 0.000 0.859 529 E CB -0.512 28.698 29.700 -0.816 0.000 0.780 529 E HN 0.749 nan 8.360 nan 0.000 0.523 530 H N 0.930 119.949 119.070 -0.085 0.000 2.418 530 H HA 0.471 5.027 4.556 0.001 0.000 0.300 530 H C 0.907 176.218 175.328 -0.028 0.000 1.041 530 H CA 1.122 57.142 56.048 -0.047 0.000 1.364 530 H CB 0.721 30.456 29.762 -0.045 0.000 1.439 530 H HN 0.271 nan 8.280 nan 0.000 0.540 531 A N 0.517 123.388 122.820 0.085 0.000 2.608 531 A HA 0.402 4.722 4.320 0.001 0.000 0.292 531 A C -1.865 175.726 177.584 0.011 0.000 1.066 531 A CA -0.672 51.391 52.037 0.043 0.000 0.676 531 A CB 1.118 20.146 19.000 0.046 0.000 1.277 531 A HN 0.083 nan 8.150 nan 0.000 0.413 532 L N 1.269 122.491 121.223 -0.001 0.000 2.264 532 L HA 0.745 5.086 4.340 0.001 0.000 0.289 532 L C -0.113 176.754 176.870 -0.006 0.000 1.044 532 L CA 0.435 55.266 54.840 -0.014 0.000 0.807 532 L CB 1.172 43.217 42.059 -0.024 0.000 1.192 532 L HN 0.613 nan 8.230 nan 0.000 0.425 533 S N 2.572 118.267 115.700 -0.008 0.000 2.621 533 S HA 0.745 5.216 4.470 0.001 0.000 0.302 533 S C -0.399 174.197 174.600 -0.007 0.000 1.093 533 S CA -0.521 57.676 58.200 -0.004 0.000 1.017 533 S CB 1.841 65.040 63.200 -0.002 0.000 1.077 533 S HN 0.764 nan 8.310 nan 0.000 0.517 534 T N 0.336 114.887 114.554 -0.004 0.000 2.916 534 T HA 0.593 4.943 4.350 0.001 0.000 0.292 534 T C -0.194 174.504 174.700 -0.003 0.000 1.064 534 T CA 0.319 62.416 62.100 -0.004 0.000 1.011 534 T CB 0.996 69.863 68.868 -0.001 0.000 1.152 534 T HN 1.480 nan 8.240 nan 0.000 0.510 535 A N 1.430 124.248 122.820 -0.004 0.000 2.783 535 A HA -0.103 4.218 4.320 0.001 0.000 0.292 535 A C 0.345 177.927 177.584 -0.003 0.000 1.495 535 A CA 0.759 52.794 52.037 -0.003 0.000 0.787 535 A CB -2.565 16.434 19.000 -0.001 0.000 1.017 535 A HN 0.913 nan 8.150 nan 0.000 0.516 536 V N 0.253 120.164 119.914 -0.005 0.000 2.521 536 V HA 0.279 4.400 4.120 0.001 0.000 0.286 536 V C 0.914 177.006 176.094 -0.004 0.000 1.034 536 V CA 0.139 62.436 62.300 -0.004 0.000 1.045 536 V CB 1.395 33.214 31.823 -0.006 0.000 0.974 536 V HN 0.454 nan 8.190 nan 0.000 0.480 537 V N 7.321 127.234 119.914 -0.002 0.000 2.432 537 V HA 0.468 4.589 4.120 0.001 0.000 0.275 537 V C 0.367 176.463 176.094 0.002 0.000 1.043 537 V CA -0.388 61.912 62.300 -0.000 0.000 0.925 537 V CB 1.170 32.994 31.823 0.001 0.000 0.985 537 V HN 0.852 nan 8.190 nan 0.000 0.466 538 R N 2.933 123.435 120.500 0.002 0.000 2.854 538 R HA 0.479 4.820 4.340 0.001 0.000 0.271 538 R C -0.402 175.906 176.300 0.013 0.000 0.994 538 R CA -0.889 55.216 56.100 0.008 0.000 0.945 538 R CB 1.710 32.012 30.300 0.003 0.000 1.194 538 R HN 0.842 nan 8.270 nan 0.000 0.476 539 N N -0.765 117.955 118.700 0.033 0.000 2.332 539 N HA -0.020 4.720 4.740 0.001 0.000 0.282 539 N C 0.745 176.263 175.510 0.014 0.000 1.288 539 N CA -0.179 52.901 53.050 0.051 0.000 0.949 539 N CB -0.247 38.313 38.487 0.121 0.000 1.108 539 N HN 0.596 nan 8.380 nan 0.000 0.542 540 T N -4.788 109.749 114.554 -0.028 0.000 3.118 540 T HA 0.018 4.369 4.350 0.001 0.000 0.260 540 T C 0.208 174.700 174.700 -0.346 0.000 1.139 540 T CA 0.882 62.855 62.100 -0.211 0.000 1.085 540 T CB -0.650 68.031 68.868 -0.313 0.000 0.934 540 T HN 0.597 nan 8.240 nan 0.000 0.518 541 H N 0.215 119.272 119.070 -0.023 0.000 2.542 541 H HA 0.523 5.080 4.556 0.002 0.000 0.283 541 H C 1.740 177.050 175.328 -0.030 0.000 1.059 541 H CA -0.230 55.802 56.048 -0.027 0.000 1.162 541 H CB 0.245 29.994 29.762 -0.021 0.000 1.539 541 H HN 0.419 nan 8.280 nan 0.000 0.543 542 G N -0.203 108.625 108.800 0.047 0.000 2.179 542 G HA2 -0.329 3.632 3.960 0.001 0.000 0.260 542 G HA3 -0.329 3.632 3.960 0.001 0.000 0.260 542 G C 0.735 175.653 174.900 0.030 0.000 0.977 542 G CA 0.006 45.118 45.100 0.019 0.000 0.641 542 G HN 0.771 nan 8.290 nan 0.000 0.533 543 C N 1.241 120.573 119.300 0.053 0.000 2.536 543 C HA 0.786 5.246 4.460 0.001 0.000 0.396 543 C C 1.023 176.029 174.990 0.026 0.000 1.279 543 C CA -0.027 59.014 59.018 0.037 0.000 2.148 543 C CB 0.464 28.227 27.740 0.037 0.000 2.584 543 C HN 0.567 nan 8.230 nan 0.000 0.579 544 K N 3.201 123.611 120.400 0.017 0.000 2.382 544 K HA 0.412 4.733 4.320 0.001 0.000 0.286 544 K C 0.761 177.368 176.600 0.011 0.000 1.062 544 K CA 0.669 56.962 56.287 0.011 0.000 1.000 544 K CB 0.400 32.905 32.500 0.007 0.000 0.954 544 K HN 0.913 nan 8.250 nan 0.000 0.470 545 V N 2.768 122.689 119.914 0.011 0.000 3.523 545 V HA 0.250 4.371 4.120 0.001 0.000 0.255 545 V C 0.753 176.850 176.094 0.006 0.000 1.226 545 V CA 1.190 63.496 62.300 0.010 0.000 1.092 545 V CB 0.572 32.404 31.823 0.015 0.000 0.817 545 V HN 0.721 nan 8.190 nan 0.000 0.458 546 G N -0.706 108.097 108.800 0.004 0.000 2.701 546 G HA2 0.566 4.526 3.960 0.001 0.000 0.300 546 G HA3 0.566 4.526 3.960 0.001 0.000 0.300 546 G C -2.286 172.614 174.900 0.000 0.000 1.410 546 G CA -0.527 44.574 45.100 0.002 0.000 1.014 546 G HN 0.009 nan 8.290 nan 0.000 0.509 547 P HA 0.140 nan 4.420 nan 0.000 0.215 547 P C 1.396 178.695 177.300 -0.002 0.000 1.157 547 P CA 1.541 64.639 63.100 -0.002 0.000 0.856 547 P CB 0.244 31.942 31.700 -0.004 0.000 0.786 548 G N -0.211 108.588 108.800 -0.002 0.000 2.681 548 G HA2 -0.195 3.766 3.960 0.001 0.000 0.220 548 G HA3 -0.195 3.766 3.960 0.001 0.000 0.220 548 G C -0.914 173.986 174.900 -0.000 0.000 1.353 548 G CA -0.644 44.456 45.100 -0.001 0.000 0.872 548 G HN 0.330 nan 8.290 nan 0.000 0.557 549 R N -0.956 119.544 120.500 0.001 0.000 2.532 549 R HA 0.573 4.913 4.340 0.001 0.000 0.295 549 R C -0.144 176.158 176.300 0.003 0.000 0.968 549 R CA -0.889 55.213 56.100 0.002 0.000 0.916 549 R CB 2.088 32.390 30.300 0.004 0.000 1.124 549 R HN 0.418 nan 8.270 nan 0.000 0.463 550 V N 4.898 124.815 119.914 0.005 0.000 2.479 550 V HA 0.062 4.183 4.120 0.001 0.000 0.281 550 V C 0.538 176.638 176.094 0.009 0.000 1.031 550 V CA -0.022 62.283 62.300 0.008 0.000 1.038 550 V CB 0.321 32.150 31.823 0.011 0.000 0.981 550 V HN 0.503 nan 8.190 nan 0.000 0.478 551 L N 7.563 128.791 121.223 0.008 0.000 2.371 551 L HA 0.359 4.699 4.340 0.001 0.000 0.272 551 L C -2.099 174.779 176.870 0.013 0.000 1.124 551 L CA -1.733 53.113 54.840 0.010 0.000 0.816 551 L CB 0.572 42.635 42.059 0.007 0.000 1.129 551 L HN 0.436 nan 8.230 nan 0.000 0.448 552 P HA 0.059 nan 4.420 nan 0.000 0.266 552 P C -0.595 176.715 177.300 0.016 0.000 1.215 552 P CA -0.082 63.030 63.100 0.019 0.000 0.763 552 P CB 0.392 32.105 31.700 0.022 0.000 0.806 553 T N 0.764 115.324 114.554 0.011 0.000 3.141 553 T HA 0.369 4.719 4.350 0.001 0.000 0.377 553 T C -2.247 172.446 174.700 -0.012 0.000 1.258 553 T CA -1.970 60.134 62.100 0.005 0.000 1.263 553 T CB 1.056 69.925 68.868 0.002 0.000 1.066 553 T HN 0.038 nan 8.240 nan 0.000 0.546 554 P HA 0.048 nan 4.420 nan 0.000 0.219 554 P C 0.785 178.055 177.300 -0.050 0.000 1.150 554 P CA 1.013 64.103 63.100 -0.016 0.000 0.814 554 P CB 0.142 31.853 31.700 0.018 0.000 0.787 555 T N -4.869 109.663 114.554 -0.037 0.000 2.896 555 T HA 0.328 4.679 4.350 0.001 0.000 0.297 555 T C 0.828 175.530 174.700 0.003 0.000 1.108 555 T CA -0.793 61.274 62.100 -0.056 0.000 1.004 555 T CB 1.908 70.749 68.868 -0.046 0.000 1.159 555 T HN -0.149 nan 8.240 nan 0.000 0.499 556 E N 0.529 120.748 120.200 0.031 0.000 2.097 556 E HA -0.182 4.168 4.350 0.001 0.000 0.196 556 E C 1.850 178.706 176.600 0.426 0.000 1.000 556 E CA 1.319 57.855 56.400 0.227 0.000 0.804 556 E CB -0.096 29.807 29.700 0.338 0.000 0.740 556 E HN 0.628 nan 8.360 nan 0.000 0.454 557 K N 0.707 121.247 120.400 0.233 0.000 2.089 557 K HA -0.204 4.117 4.320 0.001 0.000 0.210 557 K C 1.805 178.552 176.600 0.246 0.000 1.048 557 K CA 1.628 58.026 56.287 0.184 0.000 0.926 557 K CB -0.085 32.330 32.500 -0.141 0.000 0.714 557 K HN 0.152 nan 8.250 nan 0.000 0.448 558 D N 0.339 120.823 120.400 0.141 0.000 2.149 558 D HA -0.144 4.496 4.640 0.001 0.000 0.198 558 D C 1.982 178.357 176.300 0.125 0.000 0.990 558 D CA 1.159 55.223 54.000 0.106 0.000 0.839 558 D CB -0.142 40.690 40.800 0.053 0.000 0.948 558 D HN 0.000 nan 8.370 nan 0.000 0.460 559 V N 0.883 120.878 119.914 0.135 0.000 2.295 559 V HA -0.242 3.878 4.120 0.001 0.000 0.246 559 V C 2.242 178.347 176.094 0.017 0.000 1.049 559 V CA 1.382 63.700 62.300 0.030 0.000 1.024 559 V CB -0.718 31.069 31.823 -0.060 0.000 0.648 559 V HN 0.041 nan 8.190 nan 0.000 0.447 560 F N 0.314 120.319 119.950 0.092 0.000 2.095 560 F HA -0.183 4.345 4.527 0.001 0.000 0.298 560 F C 2.663 178.508 175.800 0.074 0.000 1.104 560 F CA 2.248 60.308 58.000 0.100 0.000 1.232 560 F CB -0.573 38.532 39.000 0.174 0.000 0.987 560 F HN -0.046 nan 8.300 nan 0.000 0.475 561 R N 0.761 121.427 120.500 0.276 0.000 2.080 561 R HA -0.187 4.154 4.340 0.001 0.000 0.236 561 R C 2.166 178.525 176.300 0.099 0.000 1.137 561 R CA 1.720 57.915 56.100 0.159 0.000 0.943 561 R CB -0.689 29.682 30.300 0.118 0.000 0.846 561 R HN 0.294 nan 8.270 nan 0.000 0.431 562 L N 0.693 121.960 121.223 0.074 0.000 2.261 562 L HA -0.162 4.178 4.340 0.001 0.000 0.216 562 L C 1.996 178.881 176.870 0.025 0.000 1.114 562 L CA 0.844 55.707 54.840 0.039 0.000 0.777 562 L CB -0.155 41.917 42.059 0.023 0.000 0.910 562 L HN 0.297 nan 8.230 nan 0.000 0.440 563 L N -0.517 120.721 121.223 0.025 0.000 2.592 563 L HA 0.180 4.520 4.340 0.001 0.000 0.227 563 L C 1.267 178.157 176.870 0.033 0.000 1.127 563 L CA 0.313 55.155 54.840 0.003 0.000 0.884 563 L CB -0.276 41.754 42.059 -0.049 0.000 1.065 563 L HN 0.434 nan 8.230 nan 0.000 0.457 564 G N 1.159 109.996 108.800 0.061 0.000 2.225 564 G HA2 -0.265 3.696 3.960 0.001 0.000 0.264 564 G HA3 -0.265 3.696 3.960 0.001 0.000 0.264 564 G C -0.203 174.755 174.900 0.096 0.000 1.060 564 G CA 0.029 45.169 45.100 0.068 0.000 0.833 564 G HN 0.250 nan 8.290 nan 0.000 0.498 565 L N -0.393 120.921 121.223 0.152 0.000 2.354 565 L HA 0.582 4.922 4.340 0.001 0.000 0.269 565 L C -2.112 174.912 176.870 0.257 0.000 1.005 565 L CA -2.614 52.355 54.840 0.215 0.000 0.819 565 L CB 2.273 44.505 42.059 0.289 0.000 1.311 565 L HN -0.109 nan 8.230 nan 0.000 0.423 566 P HA 0.064 nan 4.420 nan 0.000 0.275 566 P C -1.082 176.257 177.300 0.065 0.000 1.227 566 P CA -0.190 62.991 63.100 0.135 0.000 0.781 566 P CB 0.298 32.055 31.700 0.094 0.000 0.906 567 Y N 3.385 123.543 120.300 -0.237 0.000 2.597 567 Y HA 0.083 4.633 4.550 0.001 0.000 0.336 567 Y C 0.513 176.059 175.900 -0.590 0.000 1.216 567 Y CA 0.415 58.056 58.100 -0.766 0.000 1.463 567 Y CB 0.577 38.733 38.460 -0.507 0.000 1.303 567 Y HN 0.275 nan 8.280 nan 0.000 0.576 568 R N 4.684 124.170 120.500 -1.689 0.000 2.534 568 R HA 0.233 4.573 4.340 0.001 0.000 0.301 568 R C -0.756 174.831 176.300 -1.188 0.000 0.961 568 R CA -1.088 54.465 56.100 -0.913 0.000 0.871 568 R CB 1.529 31.635 30.300 -0.323 0.000 1.170 568 R HN 0.657 nan 8.270 nan 0.000 0.446 569 E N 2.870 122.741 120.200 -0.549 0.000 2.404 569 E HA 0.019 4.370 4.350 0.001 0.000 0.261 569 E C -1.667 174.763 176.600 -0.285 0.000 1.074 569 E CA -1.684 54.552 56.400 -0.274 0.000 0.917 569 E CB 0.525 30.181 29.700 -0.072 0.000 0.965 569 E HN 0.302 nan 8.360 nan 0.000 0.433 570 P HA -0.210 nan 4.420 nan 0.000 0.216 570 P C 1.011 178.185 177.300 -0.209 0.000 1.154 570 P CA 2.207 65.175 63.100 -0.220 0.000 0.865 570 P CB 0.091 31.713 31.700 -0.129 0.000 0.789 571 A N -0.385 122.352 122.820 -0.138 0.000 2.131 571 A HA -0.181 4.139 4.320 0.001 0.000 0.220 571 A C 1.856 179.396 177.584 -0.073 0.000 1.158 571 A CA 1.460 53.438 52.037 -0.098 0.000 0.665 571 A CB -0.812 18.147 19.000 -0.069 0.000 0.795 571 A HN 0.103 nan 8.150 nan 0.000 0.460 572 E N -0.553 119.586 120.200 -0.101 0.000 2.474 572 E HA 0.064 4.415 4.350 0.001 0.000 0.195 572 E C 1.095 177.701 176.600 0.009 0.000 1.039 572 E CA 0.158 56.552 56.400 -0.010 0.000 0.881 572 E CB 0.076 29.765 29.700 -0.018 0.000 0.970 572 E HN 0.642 nan 8.360 nan 0.000 0.486 573 R N 0.584 120.902 120.500 -0.302 0.000 2.427 573 R HA 0.066 4.406 4.340 0.001 0.000 0.262 573 R C 0.216 176.174 176.300 -0.570 0.000 0.943 573 R CA -0.048 55.557 56.100 -0.824 0.000 1.081 573 R CB 0.249 29.672 30.300 -1.462 0.000 1.166 573 R HN -0.122 nan 8.270 nan 0.000 0.534 574 D N 0.821 121.177 120.400 -0.074 0.000 2.934 574 D HA -0.010 4.631 4.640 0.001 0.000 0.237 574 D C -0.382 176.118 176.300 0.334 0.000 1.158 574 D CA -0.107 53.925 54.000 0.054 0.000 0.971 574 D CB 0.097 40.923 40.800 0.044 0.000 1.123 574 D HN 0.043 nan 8.370 nan 0.000 0.467 575 W N 0.000 121.359 121.300 0.098 0.000 2.388 575 W HA 0.000 4.660 4.660 0.000 0.000 0.303 575 W CA 0.000 57.449 57.345 0.174 0.000 1.226 575 W CB 0.000 29.669 29.460 0.348 0.000 1.126 575 W HN 0.000 nan 8.180 nan 0.000 0.535