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 2ngr_1_B DATA FIRST_RESID 260 DATA SEQUENCE LPNQQFGVSL QHLQEKNPEQ EPIPIVLRET VAYLQAHALT TEGIFARSAN DATA SEQUENCE TQVVREVQQK YNMGLPVDFD QYNELHLPAV ILKTFLRELP EPLLTFDLYP DATA SEQUENCE HVVGFLNIDE SQRVPATLQV LQTLPEENYQ VLRFLTAFLV QISAHSDQNK DATA SEQUENCE MTNTNLAVVF GPNLLWAKDA AITLKAINPI NTFTKFLLDH QGELFP 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 260 L HA 0.000 nan 4.340 nan 0.000 0.249 260 L C 0.000 176.898 176.870 0.047 0.000 1.165 260 L CA 0.000 54.868 54.840 0.047 0.000 0.813 260 L CB 0.000 42.096 42.059 0.062 0.000 0.961 261 P HA 0.048 nan 4.420 nan 0.000 0.227 261 P C 0.634 177.961 177.300 0.045 0.000 1.161 261 P CA 0.638 63.758 63.100 0.034 0.000 0.788 261 P CB 0.234 31.949 31.700 0.024 0.000 0.822 262 N N -0.549 118.186 118.700 0.057 0.000 2.336 262 N HA 0.002 4.738 4.740 -0.006 0.000 0.189 262 N C 0.554 176.124 175.510 0.099 0.000 1.113 262 N CA -0.064 53.029 53.050 0.071 0.000 0.858 262 N CB -0.068 38.462 38.487 0.072 0.000 0.970 262 N HN 0.148 nan 8.380 nan 0.000 0.471 263 Q N 1.722 121.583 119.800 0.102 0.000 2.436 263 Q HA -0.118 4.219 4.340 -0.006 0.000 0.326 263 Q C 0.782 176.859 176.000 0.129 0.000 1.079 263 Q CA 0.739 56.621 55.803 0.132 0.000 1.049 263 Q CB 0.545 29.350 28.738 0.113 0.000 1.047 263 Q HN 0.139 nan 8.270 nan 0.000 0.386 264 Q N 3.140 123.038 119.800 0.163 0.000 2.423 264 Q HA 0.167 4.504 4.340 -0.006 0.000 0.231 264 Q C -0.436 175.541 176.000 -0.039 0.000 0.894 264 Q CA 0.537 56.368 55.803 0.047 0.000 0.938 264 Q CB 0.480 29.177 28.738 -0.068 0.000 1.079 264 Q HN 0.561 nan 8.270 nan 0.000 0.552 265 F N 0.348 120.384 119.950 0.144 0.000 2.404 265 F HA 0.496 5.021 4.527 -0.003 0.000 0.339 265 F C 1.331 177.128 175.800 -0.004 0.000 1.105 265 F CA 0.250 58.285 58.000 0.059 0.000 1.087 265 F CB 1.730 40.777 39.000 0.079 0.000 1.143 265 F HN 0.248 nan 8.300 nan 0.000 0.491 266 G N 1.621 110.461 108.800 0.067 0.000 2.143 266 G HA2 -0.189 3.768 3.960 -0.006 0.000 0.249 266 G HA3 -0.189 3.768 3.960 -0.006 0.000 0.249 266 G C -0.711 174.199 174.900 0.017 0.000 0.981 266 G CA -0.107 45.016 45.100 0.038 0.000 0.665 266 G HN 0.588 nan 8.290 nan 0.000 0.528 267 V N 1.686 121.589 119.914 -0.017 0.000 2.495 267 V HA 0.670 4.787 4.120 -0.006 0.000 0.298 267 V C 1.051 177.118 176.094 -0.045 0.000 1.031 267 V CA -0.261 62.047 62.300 0.015 0.000 0.871 267 V CB 1.713 33.579 31.823 0.071 0.000 0.988 267 V HN 0.982 nan 8.190 nan 0.000 0.432 268 S N 4.989 120.643 115.700 -0.076 0.000 2.566 268 S HA 0.171 4.637 4.470 -0.006 0.000 0.280 268 S C 1.141 175.703 174.600 -0.062 0.000 1.343 268 S CA -0.330 57.792 58.200 -0.129 0.000 1.036 268 S CB 0.300 63.337 63.200 -0.271 0.000 0.866 268 S HN 0.559 nan 8.310 nan 0.000 0.526 269 L N 0.991 122.186 121.223 -0.047 0.000 2.187 269 L HA -0.173 4.164 4.340 -0.006 0.000 0.213 269 L C 2.996 179.878 176.870 0.021 0.000 1.100 269 L CA 1.698 56.545 54.840 0.012 0.000 0.765 269 L CB -0.664 41.405 42.059 0.017 0.000 0.904 269 L HN 0.874 nan 8.230 nan 0.000 0.437 270 Q N -0.148 119.645 119.800 -0.012 0.000 2.046 270 Q HA -0.201 4.136 4.340 -0.006 0.000 0.200 270 Q C 2.083 178.167 176.000 0.141 0.000 0.975 270 Q CA 1.527 57.349 55.803 0.032 0.000 0.836 270 Q CB -0.029 28.700 28.738 -0.014 0.000 0.896 270 Q HN 0.622 nan 8.270 nan 0.000 0.428 271 H N -0.250 118.828 119.070 0.014 0.000 2.462 271 H HA -0.039 4.514 4.556 -0.006 0.000 0.292 271 H C 2.196 177.534 175.328 0.018 0.000 1.049 271 H CA 0.642 56.700 56.048 0.016 0.000 1.334 271 H CB 0.260 30.032 29.762 0.017 0.000 1.404 271 H HN 0.239 nan 8.280 nan 0.000 0.544 272 L N 0.453 121.762 121.223 0.143 0.000 2.046 272 L HA -0.210 4.127 4.340 -0.006 0.000 0.208 272 L C 2.627 179.532 176.870 0.059 0.000 1.077 272 L CA 1.167 56.060 54.840 0.089 0.000 0.747 272 L CB -0.173 41.935 42.059 0.081 0.000 0.896 272 L HN 0.257 nan 8.230 nan 0.000 0.432 273 Q N 0.354 120.187 119.800 0.056 0.000 2.187 273 Q HA -0.168 4.168 4.340 -0.006 0.000 0.199 273 Q C 1.878 177.899 176.000 0.035 0.000 0.957 273 Q CA 1.333 57.156 55.803 0.034 0.000 0.857 273 Q CB 0.044 28.798 28.738 0.028 0.000 0.929 273 Q HN 0.427 nan 8.270 nan 0.000 0.453 274 E N 0.406 120.637 120.200 0.052 0.000 2.153 274 E HA -0.175 4.172 4.350 -0.006 0.000 0.194 274 E C 1.017 177.625 176.600 0.014 0.000 0.988 274 E CA 1.388 57.808 56.400 0.033 0.000 0.811 274 E CB -0.040 29.682 29.700 0.037 0.000 0.746 274 E HN 0.499 nan 8.360 nan 0.000 0.466 275 K N 0.603 121.014 120.400 0.018 0.000 2.446 275 K HA 0.114 4.431 4.320 -0.006 0.000 0.203 275 K C -0.023 176.585 176.600 0.013 0.000 1.027 275 K CA -0.062 56.231 56.287 0.010 0.000 1.166 275 K CB 0.047 32.553 32.500 0.011 0.000 0.869 275 K HN -0.130 nan 8.250 nan 0.000 0.504 276 N N 1.740 120.448 118.700 0.013 0.000 2.407 276 N HA 0.199 4.936 4.740 -0.006 0.000 0.277 276 N C -1.775 173.738 175.510 0.005 0.000 0.995 276 N CA -2.122 50.933 53.050 0.009 0.000 0.903 276 N CB 1.665 40.156 38.487 0.006 0.000 1.218 276 N HN -0.189 nan 8.380 nan 0.000 0.487 277 P HA -0.091 nan 4.420 nan 0.000 0.220 277 P C -0.580 176.720 177.300 -0.000 0.000 1.148 277 P CA 1.177 64.278 63.100 0.002 0.000 0.803 277 P CB 0.375 32.076 31.700 0.002 0.000 0.782 278 E N -0.270 119.928 120.200 -0.003 0.000 2.280 278 E HA 0.278 4.625 4.350 -0.006 0.000 0.264 278 E C 0.006 176.601 176.600 -0.009 0.000 1.064 278 E CA -0.609 55.787 56.400 -0.006 0.000 0.900 278 E CB 0.274 29.967 29.700 -0.010 0.000 1.123 278 E HN -0.162 nan 8.360 nan 0.000 0.418 279 Q N 1.847 121.641 119.800 -0.010 0.000 2.472 279 Q HA 0.084 4.421 4.340 -0.006 0.000 0.227 279 Q C -1.171 174.815 176.000 -0.023 0.000 1.156 279 Q CA 0.266 56.062 55.803 -0.011 0.000 0.924 279 Q CB 0.086 28.820 28.738 -0.007 0.000 1.354 279 Q HN 0.365 nan 8.270 nan 0.000 0.525 280 E N 5.934 126.116 120.200 -0.030 0.000 2.256 280 E HA 0.183 4.529 4.350 -0.006 0.000 0.243 280 E C -1.924 174.637 176.600 -0.064 0.000 0.925 280 E CA -1.724 54.643 56.400 -0.056 0.000 0.748 280 E CB 1.058 30.722 29.700 -0.060 0.000 1.206 280 E HN 0.567 nan 8.360 nan 0.000 0.428 281 P HA -0.013 nan 4.420 nan 0.000 0.239 281 P C 0.076 177.310 177.300 -0.110 0.000 1.184 281 P CA 0.633 63.698 63.100 -0.058 0.000 0.760 281 P CB 0.351 32.030 31.700 -0.035 0.000 0.884 282 I N 0.962 121.425 120.570 -0.178 0.000 2.439 282 I HA 0.356 4.522 4.170 -0.006 0.000 0.285 282 I C -2.575 173.404 176.117 -0.231 0.000 1.021 282 I CA -3.508 57.624 61.300 -0.280 0.000 1.091 282 I CB 1.453 39.119 38.000 -0.557 0.000 1.242 282 I HN -0.295 nan 8.210 nan 0.000 0.439 283 P HA 0.198 nan 4.420 nan 0.000 0.268 283 P C 1.432 178.549 177.300 -0.304 0.000 1.208 283 P CA -0.051 62.917 63.100 -0.220 0.000 0.777 283 P CB 1.373 32.933 31.700 -0.233 0.000 0.875 284 I N 2.295 122.720 120.570 -0.243 0.000 2.208 284 I HA -0.246 3.921 4.170 -0.006 0.000 0.245 284 I C 1.476 177.423 176.117 -0.283 0.000 1.097 284 I CA 1.712 62.903 61.300 -0.182 0.000 1.363 284 I CB 0.033 38.010 38.000 -0.037 0.000 1.051 284 I HN 0.055 nan 8.210 nan 0.000 0.413 285 V N 1.358 120.895 119.914 -0.629 0.000 2.407 285 V HA -0.293 3.823 4.120 -0.006 0.000 0.248 285 V C 2.368 178.171 176.094 -0.485 0.000 1.055 285 V CA 1.789 63.603 62.300 -0.811 0.000 1.049 285 V CB -0.618 30.465 31.823 -1.234 0.000 0.662 285 V HN 0.431 nan 8.190 nan 0.000 0.455 286 L N -0.877 120.018 121.223 -0.547 0.000 2.072 286 L HA -0.092 4.244 4.340 -0.006 0.000 0.205 286 L C 2.754 179.592 176.870 -0.055 0.000 1.079 286 L CA 1.381 56.078 54.840 -0.239 0.000 0.752 286 L CB -0.595 41.347 42.059 -0.195 0.000 0.906 286 L HN 0.186 nan 8.230 nan 0.000 0.436 287 R N 0.297 120.714 120.500 -0.138 0.000 2.080 287 R HA -0.187 4.149 4.340 -0.006 0.000 0.236 287 R C 2.275 178.600 176.300 0.042 0.000 1.137 287 R CA 1.823 57.885 56.100 -0.063 0.000 0.943 287 R CB -0.091 30.130 30.300 -0.132 0.000 0.846 287 R HN 0.420 nan 8.270 nan 0.000 0.431 288 E N -0.926 119.312 120.200 0.063 0.000 2.046 288 E HA -0.146 4.200 4.350 -0.006 0.000 0.190 288 E C 2.045 178.753 176.600 0.180 0.000 0.982 288 E CA 1.740 58.254 56.400 0.190 0.000 0.800 288 E CB -0.117 29.779 29.700 0.328 0.000 0.756 288 E HN 0.507 nan 8.360 nan 0.000 0.449 289 T N -0.412 114.188 114.554 0.077 0.000 2.746 289 T HA -0.118 4.228 4.350 -0.006 0.000 0.267 289 T C 2.179 176.810 174.700 -0.115 0.000 1.039 289 T CA 1.099 63.116 62.100 -0.139 0.000 1.142 289 T CB -0.640 68.150 68.868 -0.129 0.000 0.866 289 T HN -0.065 nan 8.240 nan 0.000 0.444 290 V N 2.351 122.177 119.914 -0.147 0.000 2.295 290 V HA -0.064 4.053 4.120 -0.006 0.000 0.246 290 V C 3.290 179.171 176.094 -0.355 0.000 1.049 290 V CA 1.649 63.651 62.300 -0.495 0.000 1.024 290 V CB -1.494 30.006 31.823 -0.538 0.000 0.648 290 V HN 0.688 nan 8.190 nan 0.000 0.447 291 A N -1.024 121.742 122.820 -0.091 0.000 1.917 291 A HA -0.313 4.003 4.320 -0.006 0.000 0.219 291 A C 2.171 179.798 177.584 0.071 0.000 1.182 291 A CA 2.405 54.446 52.037 0.005 0.000 0.633 291 A CB -0.841 18.211 19.000 0.087 0.000 0.819 291 A HN 0.656 nan 8.150 nan 0.000 0.448 292 Y N 0.108 120.407 120.300 -0.002 0.000 2.163 292 Y HA -0.099 4.448 4.550 -0.005 0.000 0.288 292 Y C 2.055 177.993 175.900 0.063 0.000 1.136 292 Y CA 1.771 59.910 58.100 0.066 0.000 1.147 292 Y CB -0.218 38.239 38.460 -0.005 0.000 0.987 292 Y HN 0.219 nan 8.280 nan 0.000 0.509 293 L N 0.266 121.567 121.223 0.131 0.000 2.012 293 L HA -0.276 4.060 4.340 -0.006 0.000 0.210 293 L C 2.315 179.249 176.870 0.108 0.000 1.073 293 L CA 1.983 56.890 54.840 0.112 0.000 0.748 293 L CB -0.699 41.469 42.059 0.181 0.000 0.891 293 L HN 0.389 nan 8.230 nan 0.000 0.431 294 Q N -0.500 119.354 119.800 0.089 0.000 2.431 294 Q HA 0.064 4.400 4.340 -0.006 0.000 0.210 294 Q C 1.180 177.161 176.000 -0.031 0.000 0.958 294 Q CA 0.721 56.587 55.803 0.104 0.000 0.957 294 Q CB 0.123 28.952 28.738 0.151 0.000 1.007 294 Q HN 0.407 nan 8.270 nan 0.000 0.511 295 A N -0.208 122.562 122.820 -0.084 0.000 2.427 295 A HA 0.175 4.491 4.320 -0.006 0.000 0.225 295 A C 0.948 178.245 177.584 -0.479 0.000 1.257 295 A CA -0.122 51.773 52.037 -0.236 0.000 0.985 295 A CB 0.254 19.131 19.000 -0.204 0.000 1.136 295 A HN 0.474 nan 8.150 nan 0.000 0.538 296 H N -2.336 116.575 119.070 -0.266 0.000 3.771 296 H HA 0.340 4.893 4.556 -0.005 0.000 0.260 296 H C 0.986 176.217 175.328 -0.161 0.000 1.158 296 H CA 0.761 56.653 56.048 -0.260 0.000 1.170 296 H CB 0.955 30.444 29.762 -0.455 0.000 1.539 296 H HN 0.428 nan 8.280 nan 0.000 0.634 297 A N 1.151 123.962 122.820 -0.015 0.000 2.609 297 A HA 0.270 4.586 4.320 -0.006 0.000 0.286 297 A C 1.578 179.131 177.584 -0.052 0.000 1.138 297 A CA -0.256 51.762 52.037 -0.031 0.000 0.960 297 A CB -0.216 18.761 19.000 -0.037 0.000 1.208 297 A HN 0.124 nan 8.150 nan 0.000 0.541 298 L N 0.151 121.310 121.223 -0.106 0.000 2.353 298 L HA -0.073 4.264 4.340 -0.006 0.000 0.220 298 L C 1.918 178.693 176.870 -0.158 0.000 1.133 298 L CA 1.766 56.469 54.840 -0.228 0.000 0.798 298 L CB -0.236 41.537 42.059 -0.477 0.000 0.922 298 L HN 0.633 nan 8.230 nan 0.000 0.445 299 T N -5.982 108.539 114.554 -0.055 0.000 3.288 299 T HA 0.127 4.473 4.350 -0.006 0.000 0.293 299 T C 0.431 175.145 174.700 0.024 0.000 1.008 299 T CA -0.373 61.739 62.100 0.019 0.000 0.929 299 T CB 0.006 68.902 68.868 0.046 0.000 1.152 299 T HN -0.129 nan 8.240 nan 0.000 0.517 300 T N 3.605 118.168 114.554 0.015 0.000 2.761 300 T HA 0.188 4.535 4.350 -0.006 0.000 0.296 300 T C 0.195 174.944 174.700 0.081 0.000 0.934 300 T CA -0.353 61.767 62.100 0.034 0.000 1.091 300 T CB 0.691 69.559 68.868 0.000 0.000 0.896 300 T HN 0.294 nan 8.240 nan 0.000 0.515 301 E N 2.387 122.639 120.200 0.086 0.000 2.606 301 E HA 0.106 4.452 4.350 -0.006 0.000 0.248 301 E C 1.261 177.927 176.600 0.110 0.000 1.005 301 E CA 0.496 56.948 56.400 0.086 0.000 0.946 301 E CB 0.174 29.917 29.700 0.072 0.000 0.928 301 E HN 1.065 nan 8.360 nan 0.000 0.494 302 G N 3.836 112.686 108.800 0.083 0.000 2.272 302 G HA2 -0.304 3.652 3.960 -0.006 0.000 0.280 302 G HA3 -0.304 3.652 3.960 -0.006 0.000 0.280 302 G C 0.211 175.157 174.900 0.077 0.000 1.067 302 G CA 0.100 45.238 45.100 0.063 0.000 0.902 302 G HN 0.514 nan 8.290 nan 0.000 0.500 303 I N -0.511 120.138 120.570 0.132 0.000 2.598 303 I HA 0.516 4.683 4.170 -0.006 0.000 0.284 303 I C 1.144 177.355 176.117 0.157 0.000 1.140 303 I CA 0.097 61.457 61.300 0.100 0.000 1.420 303 I CB -0.426 37.576 38.000 0.004 0.000 1.387 303 I HN 0.554 nan 8.210 nan 0.000 0.553 304 F N 3.594 123.625 119.950 0.134 0.000 2.411 304 F HA -0.277 4.246 4.527 -0.007 0.000 0.393 304 F C 1.450 177.261 175.800 0.017 0.000 0.576 304 F CA 0.911 58.974 58.000 0.104 0.000 1.609 304 F CB -2.039 37.097 39.000 0.227 0.000 2.186 304 F HN 0.542 nan 8.300 nan 0.000 0.274 305 A N -0.577 122.314 122.820 0.118 0.000 2.167 305 A HA 0.355 4.672 4.320 -0.006 0.000 0.208 305 A C 1.150 178.694 177.584 -0.066 0.000 1.198 305 A CA 0.075 52.133 52.037 0.035 0.000 0.863 305 A CB 0.261 19.284 19.000 0.037 0.000 0.904 305 A HN 0.208 nan 8.150 nan 0.000 0.484 306 R N 0.418 120.795 120.500 -0.204 0.000 2.486 306 R HA 0.591 4.928 4.340 -0.006 0.000 0.286 306 R C -0.470 175.705 176.300 -0.208 0.000 0.999 306 R CA -0.305 55.614 56.100 -0.302 0.000 0.993 306 R CB 1.233 31.136 30.300 -0.662 0.000 1.084 306 R HN 0.198 nan 8.270 nan 0.000 0.487 307 S N 0.342 115.970 115.700 -0.120 0.000 2.669 307 S HA 0.642 5.108 4.470 -0.006 0.000 0.270 307 S C -0.244 174.347 174.600 -0.015 0.000 1.225 307 S CA -0.673 57.497 58.200 -0.050 0.000 0.991 307 S CB 1.599 64.779 63.200 -0.032 0.000 0.987 307 S HN 0.718 nan 8.310 nan 0.000 0.552 308 A N 1.109 123.936 122.820 0.012 0.000 2.486 308 A HA 0.605 4.921 4.320 -0.006 0.000 0.289 308 A C -0.369 177.225 177.584 0.017 0.000 1.176 308 A CA -0.819 51.240 52.037 0.036 0.000 0.757 308 A CB 0.539 19.568 19.000 0.048 0.000 1.337 308 A HN 0.695 nan 8.150 nan 0.000 0.423 309 N N 1.012 119.725 118.700 0.022 0.000 2.417 309 N HA -0.047 4.690 4.740 -0.006 0.000 0.272 309 N C 1.542 177.049 175.510 -0.004 0.000 1.304 309 N CA 0.975 54.032 53.050 0.012 0.000 0.906 309 N CB 0.776 39.277 38.487 0.023 0.000 1.135 309 N HN 0.758 nan 8.380 nan 0.000 0.483 310 T N 1.117 115.665 114.554 -0.010 0.000 2.665 310 T HA -0.260 4.086 4.350 -0.006 0.000 0.268 310 T C 1.474 176.157 174.700 -0.029 0.000 1.035 310 T CA 1.186 63.273 62.100 -0.022 0.000 1.151 310 T CB -0.202 68.653 68.868 -0.022 0.000 0.862 310 T HN 0.562 nan 8.240 nan 0.000 0.438 311 Q N 0.755 120.544 119.800 -0.019 0.000 2.167 311 Q HA -0.063 4.274 4.340 -0.006 0.000 0.202 311 Q C 2.379 178.366 176.000 -0.023 0.000 0.970 311 Q CA 1.226 57.018 55.803 -0.019 0.000 0.855 311 Q CB -0.312 28.421 28.738 -0.007 0.000 0.911 311 Q HN 0.576 nan 8.270 nan 0.000 0.438 312 V N 1.100 121.002 119.914 -0.020 0.000 2.548 312 V HA -0.189 3.928 4.120 -0.006 0.000 0.249 312 V C 2.546 178.584 176.094 -0.093 0.000 1.055 312 V CA 1.452 63.730 62.300 -0.036 0.000 1.065 312 V CB -0.421 31.395 31.823 -0.012 0.000 0.681 312 V HN 0.449 nan 8.190 nan 0.000 0.462 313 V N -0.896 118.973 119.914 -0.075 0.000 2.548 313 V HA -0.147 3.969 4.120 -0.006 0.000 0.249 313 V C 2.363 178.395 176.094 -0.104 0.000 1.055 313 V CA 1.572 63.822 62.300 -0.083 0.000 1.065 313 V CB -0.865 30.923 31.823 -0.059 0.000 0.681 313 V HN 0.417 nan 8.190 nan 0.000 0.462 314 R N 0.368 120.813 120.500 -0.092 0.000 2.148 314 R HA -0.084 4.253 4.340 -0.006 0.000 0.227 314 R C 2.432 178.688 176.300 -0.073 0.000 1.103 314 R CA 1.539 57.582 56.100 -0.096 0.000 0.983 314 R CB -0.291 29.967 30.300 -0.070 0.000 0.874 314 R HN 0.774 nan 8.270 nan 0.000 0.451 315 E N 0.770 120.934 120.200 -0.060 0.000 2.072 315 E HA -0.124 4.223 4.350 -0.006 0.000 0.190 315 E C 1.752 178.318 176.600 -0.056 0.000 0.982 315 E CA 0.982 57.358 56.400 -0.039 0.000 0.803 315 E CB 0.270 29.963 29.700 -0.011 0.000 0.755 315 E HN 0.079 nan 8.360 nan 0.000 0.453 316 V N 1.260 121.111 119.914 -0.104 0.000 2.548 316 V HA -0.202 3.914 4.120 -0.006 0.000 0.249 316 V C 2.330 178.466 176.094 0.069 0.000 1.055 316 V CA 1.556 63.793 62.300 -0.106 0.000 1.065 316 V CB -0.414 31.316 31.823 -0.154 0.000 0.681 316 V HN 0.285 nan 8.190 nan 0.000 0.462 317 Q N -0.331 119.483 119.800 0.023 0.000 2.079 317 Q HA -0.284 4.052 4.340 -0.006 0.000 0.200 317 Q C 2.366 178.439 176.000 0.122 0.000 0.974 317 Q CA 1.856 57.657 55.803 -0.003 0.000 0.840 317 Q CB -0.174 28.327 28.738 -0.395 0.000 0.898 317 Q HN 0.594 nan 8.270 nan 0.000 0.430 318 Q N 1.394 121.215 119.800 0.037 0.000 2.084 318 Q HA -0.167 4.169 4.340 -0.006 0.000 0.202 318 Q C 1.615 177.653 176.000 0.063 0.000 0.978 318 Q CA 1.723 57.554 55.803 0.047 0.000 0.844 318 Q CB 0.044 28.788 28.738 0.010 0.000 0.898 318 Q HN 0.162 nan 8.270 nan 0.000 0.426 319 K N -1.039 119.369 120.400 0.014 0.000 2.063 319 K HA -0.180 4.137 4.320 -0.006 0.000 0.208 319 K C 2.072 178.660 176.600 -0.021 0.000 1.048 319 K CA 1.526 57.779 56.287 -0.056 0.000 0.928 319 K CB -0.285 32.107 32.500 -0.180 0.000 0.713 319 K HN 0.268 nan 8.250 nan 0.000 0.442 320 Y N 1.558 121.921 120.300 0.104 0.000 2.242 320 Y HA -0.123 4.423 4.550 -0.007 0.000 0.291 320 Y C 1.938 177.927 175.900 0.147 0.000 1.137 320 Y CA 1.043 59.231 58.100 0.147 0.000 1.181 320 Y CB -0.207 38.432 38.460 0.299 0.000 0.989 320 Y HN 0.129 nan 8.280 nan 0.000 0.527 321 N N -1.023 117.879 118.700 0.336 0.000 2.457 321 N HA -0.077 4.659 4.740 -0.006 0.000 0.180 321 N C 1.318 176.913 175.510 0.141 0.000 1.050 321 N CA 0.827 54.019 53.050 0.237 0.000 0.906 321 N CB -0.037 38.586 38.487 0.225 0.000 0.968 321 N HN 0.314 nan 8.380 nan 0.000 0.445 322 M N -0.833 118.833 119.600 0.109 0.000 2.495 322 M HA 0.184 4.660 4.480 -0.006 0.000 0.237 322 M C 0.866 177.196 176.300 0.050 0.000 1.131 322 M CA 0.162 55.498 55.300 0.061 0.000 1.032 322 M CB -0.346 32.275 32.600 0.034 0.000 1.513 322 M HN 0.185 nan 8.290 nan 0.000 0.488 323 G N 1.722 110.565 108.800 0.071 0.000 2.155 323 G HA2 -0.242 3.715 3.960 -0.006 0.000 0.257 323 G HA3 -0.242 3.715 3.960 -0.006 0.000 0.257 323 G C 0.154 175.062 174.900 0.014 0.000 0.983 323 G CA 0.030 45.163 45.100 0.055 0.000 0.676 323 G HN 0.423 nan 8.290 nan 0.000 0.528 324 L N 1.491 122.703 121.223 -0.017 0.000 2.439 324 L HA 0.436 4.773 4.340 -0.006 0.000 0.261 324 L C -1.033 175.765 176.870 -0.119 0.000 1.153 324 L CA -1.966 52.837 54.840 -0.061 0.000 0.808 324 L CB 0.458 42.475 42.059 -0.070 0.000 1.126 324 L HN 0.011 nan 8.230 nan 0.000 0.460 325 P HA 0.145 nan 4.420 nan 0.000 0.275 325 P C -1.120 176.037 177.300 -0.240 0.000 1.227 325 P CA -0.172 62.843 63.100 -0.142 0.000 0.781 325 P CB 1.417 33.063 31.700 -0.091 0.000 0.906 326 V N 2.799 122.520 119.914 -0.322 0.000 2.483 326 V HA 0.292 4.409 4.120 -0.006 0.000 0.297 326 V C -0.376 175.478 176.094 -0.401 0.000 1.027 326 V CA -0.248 61.768 62.300 -0.473 0.000 0.855 326 V CB 1.632 32.914 31.823 -0.902 0.000 0.995 326 V HN 0.539 nan 8.190 nan 0.000 0.424 327 D N 2.745 122.945 120.400 -0.334 0.000 2.471 327 D HA 0.459 5.095 4.640 -0.006 0.000 0.245 327 D C 0.226 176.386 176.300 -0.232 0.000 1.116 327 D CA -0.456 53.406 54.000 -0.231 0.000 0.853 327 D CB 1.211 41.936 40.800 -0.125 0.000 1.123 327 D HN 0.319 nan 8.370 nan 0.000 0.540 328 F N 1.298 121.158 119.950 -0.149 0.000 2.771 328 F HA 0.045 4.568 4.527 -0.007 0.000 0.299 328 F C 1.845 177.532 175.800 -0.188 0.000 1.177 328 F CA 0.240 58.076 58.000 -0.272 0.000 1.450 328 F CB 0.107 38.486 39.000 -1.035 0.000 1.114 328 F HN 0.408 nan 8.300 nan 0.000 0.587 329 D N -0.198 120.225 120.400 0.038 0.000 2.162 329 D HA -0.169 4.467 4.640 -0.006 0.000 0.203 329 D C 2.222 178.492 176.300 -0.051 0.000 0.967 329 D CA 0.702 54.745 54.000 0.072 0.000 0.840 329 D CB -0.241 40.612 40.800 0.088 0.000 0.972 329 D HN 0.361 nan 8.370 nan 0.000 0.482 330 Q N -0.098 119.563 119.800 -0.231 0.000 2.152 330 Q HA -0.186 4.151 4.340 -0.006 0.000 0.206 330 Q C -0.114 175.619 176.000 -0.445 0.000 0.985 330 Q CA 1.063 56.610 55.803 -0.427 0.000 0.863 330 Q CB -0.011 28.294 28.738 -0.721 0.000 0.904 330 Q HN 0.275 nan 8.270 nan 0.000 0.422 331 Y N 1.039 121.321 120.300 -0.030 0.000 2.336 331 Y HA 0.212 4.759 4.550 -0.005 0.000 0.335 331 Y C -0.088 175.820 175.900 0.013 0.000 1.046 331 Y CA -0.886 57.211 58.100 -0.006 0.000 1.198 331 Y CB 0.567 39.033 38.460 0.010 0.000 1.182 331 Y HN -0.033 nan 8.280 nan 0.000 0.502 332 N N 4.053 122.826 118.700 0.123 0.000 3.034 332 N HA 0.132 4.868 4.740 -0.006 0.000 0.265 332 N C -0.841 174.718 175.510 0.081 0.000 1.166 332 N CA -0.051 53.048 53.050 0.081 0.000 1.081 332 N CB 0.155 38.670 38.487 0.047 0.000 1.378 332 N HN 0.696 nan 8.380 nan 0.000 0.520 333 E N 0.808 121.057 120.200 0.083 0.000 2.647 333 E HA 0.126 4.473 4.350 -0.006 0.000 0.320 333 E C -0.438 176.150 176.600 -0.020 0.000 0.951 333 E CA -0.346 56.070 56.400 0.027 0.000 0.809 333 E CB 0.297 30.037 29.700 0.067 0.000 1.295 333 E HN 0.119 nan 8.360 nan 0.000 0.407 334 L N 3.494 124.618 121.223 -0.165 0.000 2.418 334 L HA 0.066 4.402 4.340 -0.006 0.000 0.218 334 L C 1.247 177.963 176.870 -0.257 0.000 1.125 334 L CA 0.349 55.079 54.840 -0.184 0.000 0.835 334 L CB -0.136 41.772 42.059 -0.251 0.000 0.953 334 L HN 0.637 nan 8.230 nan 0.000 0.454 335 H N -0.987 118.062 119.070 -0.035 0.000 2.548 335 H HA -0.011 4.542 4.556 -0.006 0.000 0.268 335 H C 1.952 177.234 175.328 -0.076 0.000 0.975 335 H CA 0.470 56.474 56.048 -0.074 0.000 1.195 335 H CB 0.322 30.060 29.762 -0.040 0.000 1.397 335 H HN 0.206 nan 8.280 nan 0.000 0.572 336 L N 2.621 123.854 121.223 0.018 0.000 1.994 336 L HA -0.042 4.294 4.340 -0.006 0.000 0.208 336 L C -0.628 176.195 176.870 -0.078 0.000 1.071 336 L CA 1.717 56.553 54.840 -0.006 0.000 0.745 336 L CB -1.168 40.894 42.059 0.004 0.000 0.892 336 L HN 0.087 nan 8.230 nan 0.000 0.431 337 P HA -0.121 nan 4.420 nan 0.000 0.221 337 P C 1.285 178.465 177.300 -0.200 0.000 1.150 337 P CA 1.803 64.561 63.100 -0.569 0.000 0.800 337 P CB -0.102 30.938 31.700 -1.100 0.000 0.787 338 A N 0.169 122.894 122.820 -0.157 0.000 1.898 338 A HA -0.070 4.247 4.320 -0.006 0.000 0.216 338 A C 2.432 180.092 177.584 0.126 0.000 1.181 338 A CA 1.520 53.469 52.037 -0.146 0.000 0.620 338 A CB -1.528 17.200 19.000 -0.453 0.000 0.819 338 A HN 0.061 nan 8.150 nan 0.000 0.442 339 V N 0.448 120.403 119.914 0.068 0.000 2.548 339 V HA -0.175 3.942 4.120 -0.006 0.000 0.249 339 V C 2.327 178.491 176.094 0.117 0.000 1.055 339 V CA 1.330 63.682 62.300 0.087 0.000 1.065 339 V CB -0.530 31.322 31.823 0.048 0.000 0.681 339 V HN 0.488 nan 8.190 nan 0.000 0.462 340 I N -0.455 120.193 120.570 0.130 0.000 2.353 340 I HA -0.163 4.004 4.170 -0.006 0.000 0.248 340 I C 2.284 178.575 176.117 0.289 0.000 1.119 340 I CA 1.453 62.885 61.300 0.219 0.000 1.417 340 I CB -0.838 37.331 38.000 0.281 0.000 1.078 340 I HN 0.307 nan 8.210 nan 0.000 0.421 341 L N 0.972 122.341 121.223 0.242 0.000 1.994 341 L HA -0.241 4.095 4.340 -0.006 0.000 0.208 341 L C 2.656 179.716 176.870 0.316 0.000 1.071 341 L CA 1.711 56.724 54.840 0.289 0.000 0.745 341 L CB -0.268 42.030 42.059 0.399 0.000 0.892 341 L HN 0.115 nan 8.230 nan 0.000 0.431 342 K N -0.985 119.549 120.400 0.225 0.000 2.057 342 K HA -0.153 4.163 4.320 -0.006 0.000 0.207 342 K C 1.888 178.559 176.600 0.118 0.000 1.049 342 K CA 1.935 58.249 56.287 0.045 0.000 0.931 342 K CB -0.299 32.119 32.500 -0.135 0.000 0.714 342 K HN 0.407 nan 8.250 nan 0.000 0.440 343 T N 1.116 115.774 114.554 0.173 0.000 2.788 343 T HA -0.161 4.185 4.350 -0.006 0.000 0.268 343 T C 1.428 176.320 174.700 0.320 0.000 1.044 343 T CA 1.149 63.358 62.100 0.182 0.000 1.139 343 T CB -0.310 68.645 68.868 0.145 0.000 0.867 343 T HN 0.206 nan 8.240 nan 0.000 0.454 344 F N 1.772 121.909 119.950 0.312 0.000 2.102 344 F HA -0.030 4.494 4.527 -0.006 0.000 0.298 344 F C 1.897 177.780 175.800 0.139 0.000 1.105 344 F CA 1.184 59.322 58.000 0.231 0.000 1.239 344 F CB -0.457 38.545 39.000 0.004 0.000 0.991 344 F HN 0.040 nan 8.300 nan 0.000 0.474 345 L N -0.063 121.290 121.223 0.216 0.000 2.083 345 L HA -0.196 4.140 4.340 -0.006 0.000 0.209 345 L C 2.659 179.615 176.870 0.143 0.000 1.083 345 L CA 1.615 56.539 54.840 0.140 0.000 0.752 345 L CB -0.713 41.494 42.059 0.246 0.000 0.899 345 L HN 0.107 nan 8.230 nan 0.000 0.433 346 R N 0.440 121.016 120.500 0.126 0.000 2.115 346 R HA -0.138 4.198 4.340 -0.006 0.000 0.230 346 R C 1.813 178.107 176.300 -0.011 0.000 1.111 346 R CA 1.172 57.306 56.100 0.057 0.000 0.976 346 R CB 0.073 30.352 30.300 -0.035 0.000 0.870 346 R HN 0.390 nan 8.270 nan 0.000 0.445 347 E N 0.066 120.271 120.200 0.008 0.000 2.489 347 E HA 0.041 4.387 4.350 -0.006 0.000 0.193 347 E C -0.240 176.350 176.600 -0.016 0.000 1.057 347 E CA -0.235 56.164 56.400 -0.001 0.000 0.866 347 E CB 0.238 29.979 29.700 0.069 0.000 0.916 347 E HN 0.308 nan 8.360 nan 0.000 0.500 348 L N 3.018 124.220 121.223 -0.035 0.000 2.499 348 L HA 0.006 4.342 4.340 -0.006 0.000 0.273 348 L C -1.042 175.885 176.870 0.096 0.000 1.195 348 L CA -1.049 53.752 54.840 -0.065 0.000 0.882 348 L CB 0.199 42.197 42.059 -0.101 0.000 1.133 348 L HN -0.037 nan 8.230 nan 0.000 0.483 349 P HA -0.151 nan 4.420 nan 0.000 0.220 349 P C -0.134 177.252 177.300 0.143 0.000 1.144 349 P CA 1.365 64.525 63.100 0.101 0.000 0.800 349 P CB 0.367 32.090 31.700 0.038 0.000 0.772 350 E N -0.689 119.515 120.200 0.006 0.000 2.304 350 E HA 0.354 4.701 4.350 -0.006 0.000 0.277 350 E C -2.799 173.508 176.600 -0.487 0.000 0.898 350 E CA -2.749 53.496 56.400 -0.259 0.000 0.764 350 E CB 1.745 31.292 29.700 -0.255 0.000 1.216 350 E HN -0.099 nan 8.360 nan 0.000 0.419 351 P HA -0.140 nan 4.420 nan 0.000 0.264 351 P C 0.578 177.570 177.300 -0.514 0.000 1.173 351 P CA 0.045 62.500 63.100 -1.075 0.000 0.761 351 P CB 0.509 31.367 31.700 -1.404 0.000 0.794 352 L N 4.243 125.295 121.223 -0.285 0.000 2.127 352 L HA -0.153 4.183 4.340 -0.006 0.000 0.211 352 L C 1.648 178.449 176.870 -0.114 0.000 1.089 352 L CA 1.851 56.615 54.840 -0.128 0.000 0.757 352 L CB -0.811 41.237 42.059 -0.018 0.000 0.899 352 L HN 0.402 nan 8.230 nan 0.000 0.434 353 L N -0.653 120.483 121.223 -0.145 0.000 2.492 353 L HA 0.078 4.415 4.340 -0.006 0.000 0.223 353 L C 0.460 177.249 176.870 -0.135 0.000 1.132 353 L CA 0.533 55.328 54.840 -0.075 0.000 0.850 353 L CB -0.853 41.199 42.059 -0.012 0.000 0.966 353 L HN 0.611 nan 8.230 nan 0.000 0.454 354 T N -5.361 109.023 114.554 -0.284 0.000 0.541 354 T HA -0.264 4.082 4.350 -0.006 0.000 0.774 354 T C 0.308 174.851 174.700 -0.262 0.000 0.992 354 T CA 0.035 61.939 62.100 -0.328 0.000 4.077 354 T CB -1.212 67.570 68.868 -0.143 0.000 2.303 354 T HN 0.027 nan 8.240 nan 0.000 0.398 355 F N 1.242 121.122 119.950 -0.116 0.000 2.373 355 F HA 0.076 4.599 4.527 -0.007 0.000 0.300 355 F C 2.204 177.993 175.800 -0.018 0.000 1.080 355 F CA 1.387 59.336 58.000 -0.085 0.000 1.417 355 F CB -0.601 38.325 39.000 -0.123 0.000 1.070 355 F HN 0.667 nan 8.300 nan 0.000 0.546 356 D N -0.413 120.063 120.400 0.126 0.000 2.269 356 D HA -0.038 4.599 4.640 -0.006 0.000 0.208 356 D C 2.139 178.480 176.300 0.067 0.000 0.963 356 D CA 0.754 54.806 54.000 0.086 0.000 0.864 356 D CB -0.109 40.719 40.800 0.047 0.000 0.936 356 D HN 0.232 nan 8.370 nan 0.000 0.505 357 L N -0.357 120.889 121.223 0.037 0.000 2.591 357 L HA 0.028 4.365 4.340 -0.006 0.000 0.228 357 L C 1.663 178.531 176.870 -0.004 0.000 1.133 357 L CA 0.050 54.876 54.840 -0.024 0.000 0.880 357 L CB -0.290 41.705 42.059 -0.105 0.000 1.033 357 L HN 0.058 nan 8.230 nan 0.000 0.450 358 Y N 2.420 122.697 120.300 -0.039 0.000 2.114 358 Y HA -0.209 4.337 4.550 -0.007 0.000 0.282 358 Y C -0.278 175.604 175.900 -0.031 0.000 1.165 358 Y CA 2.268 60.353 58.100 -0.025 0.000 1.148 358 Y CB -1.131 37.354 38.460 0.041 0.000 0.972 358 Y HN 0.143 nan 8.280 nan 0.000 0.504 359 P HA -0.192 nan 4.420 nan 0.000 0.215 359 P C 1.080 178.380 177.300 0.000 0.000 1.153 359 P CA 2.297 65.454 63.100 0.096 0.000 0.853 359 P CB -0.170 31.592 31.700 0.102 0.000 0.788 360 H N -0.620 118.392 119.070 -0.096 0.000 2.352 360 H HA -0.116 4.437 4.556 -0.006 0.000 0.299 360 H C 1.612 176.801 175.328 -0.232 0.000 1.097 360 H CA 1.606 57.574 56.048 -0.134 0.000 1.311 360 H CB -0.673 28.988 29.762 -0.168 0.000 1.377 360 H HN -0.182 nan 8.280 nan 0.000 0.504 361 V N 0.444 120.155 119.914 -0.337 0.000 2.270 361 V HA -0.252 3.864 4.120 -0.006 0.000 0.245 361 V C 2.738 178.655 176.094 -0.294 0.000 1.043 361 V CA 1.595 63.592 62.300 -0.504 0.000 1.014 361 V CB -0.641 30.846 31.823 -0.561 0.000 0.645 361 V HN 0.626 nan 8.190 nan 0.000 0.447 362 V N -0.407 119.329 119.914 -0.297 0.000 2.490 362 V HA -0.005 4.112 4.120 -0.006 0.000 0.250 362 V C 1.888 177.923 176.094 -0.098 0.000 1.061 362 V CA 2.068 64.250 62.300 -0.196 0.000 1.064 362 V CB -1.262 30.444 31.823 -0.194 0.000 0.670 362 V HN 0.467 nan 8.190 nan 0.000 0.461 363 G N -1.769 106.970 108.800 -0.101 0.000 3.605 363 G HA2 0.135 4.092 3.960 -0.006 0.000 0.277 363 G HA3 0.135 4.092 3.960 -0.006 0.000 0.277 363 G C 0.761 175.591 174.900 -0.116 0.000 1.093 363 G CA 0.017 45.065 45.100 -0.087 0.000 0.821 363 G HN 0.371 nan 8.290 nan 0.000 0.532 364 F N 1.289 121.055 119.950 -0.306 0.000 2.095 364 F HA -0.068 4.455 4.527 -0.005 0.000 0.298 364 F C 2.062 177.707 175.800 -0.259 0.000 1.104 364 F CA 1.072 58.850 58.000 -0.370 0.000 1.232 364 F CB 0.188 39.003 39.000 -0.309 0.000 0.987 364 F HN 0.069 nan 8.300 nan 0.000 0.475 365 L N 0.385 121.483 121.223 -0.209 0.000 2.633 365 L HA -0.128 4.209 4.340 -0.006 0.000 0.235 365 L C 1.319 178.055 176.870 -0.223 0.000 1.163 365 L CA 0.971 55.660 54.840 -0.253 0.000 0.859 365 L CB -1.894 40.104 42.059 -0.103 0.000 0.973 365 L HN 0.238 nan 8.230 nan 0.000 0.451 366 N N -0.107 118.471 118.700 -0.203 0.000 2.353 366 N HA 0.122 4.859 4.740 -0.006 0.000 0.185 366 N C 0.662 176.064 175.510 -0.180 0.000 1.098 366 N CA 0.202 53.160 53.050 -0.153 0.000 0.872 366 N CB 0.619 39.041 38.487 -0.109 0.000 0.970 366 N HN 0.295 nan 8.380 nan 0.000 0.467 367 I N 1.333 121.737 120.570 -0.276 0.000 2.395 367 I HA 0.053 4.219 4.170 -0.006 0.000 0.289 367 I C 0.059 176.019 176.117 -0.260 0.000 1.023 367 I CA -0.689 60.450 61.300 -0.268 0.000 1.350 367 I CB 0.666 38.445 38.000 -0.369 0.000 1.409 367 I HN -0.232 nan 8.210 nan 0.000 0.507 368 D N 5.805 126.105 120.400 -0.167 0.000 2.488 368 D HA -0.084 4.552 4.640 -0.006 0.000 0.238 368 D C 1.254 177.460 176.300 -0.156 0.000 1.138 368 D CA 0.251 54.171 54.000 -0.134 0.000 0.873 368 D CB 0.906 41.657 40.800 -0.082 0.000 1.183 368 D HN 0.532 nan 8.370 nan 0.000 0.458 369 E N 1.856 121.973 120.200 -0.139 0.000 2.136 369 E HA -0.265 4.082 4.350 -0.006 0.000 0.202 369 E C 1.516 178.078 176.600 -0.063 0.000 1.019 369 E CA 1.734 58.063 56.400 -0.118 0.000 0.819 369 E CB 0.025 29.689 29.700 -0.061 0.000 0.739 369 E HN 0.506 nan 8.360 nan 0.000 0.458 370 S N -0.301 115.375 115.700 -0.039 0.000 2.447 370 S HA -0.092 4.374 4.470 -0.006 0.000 0.233 370 S C 1.609 176.206 174.600 -0.004 0.000 1.006 370 S CA 0.689 58.885 58.200 -0.007 0.000 0.957 370 S CB 0.056 63.252 63.200 -0.006 0.000 0.773 370 S HN 0.151 nan 8.310 nan 0.000 0.507 371 Q N 0.336 120.114 119.800 -0.036 0.000 2.247 371 Q HA 0.319 4.655 4.340 -0.006 0.000 0.204 371 Q C 1.632 177.619 176.000 -0.022 0.000 0.872 371 Q CA -0.029 55.760 55.803 -0.022 0.000 0.951 371 Q CB 0.075 28.793 28.738 -0.035 0.000 1.099 371 Q HN 0.626 nan 8.270 nan 0.000 0.501 372 R N -0.403 120.056 120.500 -0.069 0.000 2.075 372 R HA -0.035 4.302 4.340 -0.006 0.000 0.232 372 R C 2.154 178.589 176.300 0.225 0.000 1.126 372 R CA 1.066 57.102 56.100 -0.105 0.000 0.963 372 R CB -0.070 29.964 30.300 -0.443 0.000 0.858 372 R HN 0.001 nan 8.270 nan 0.000 0.435 373 V N 1.960 122.041 119.914 0.278 0.000 2.244 373 V HA -0.143 3.974 4.120 -0.006 0.000 0.244 373 V C -0.903 175.299 176.094 0.180 0.000 1.042 373 V CA 1.855 64.323 62.300 0.280 0.000 1.006 373 V CB -0.973 30.934 31.823 0.140 0.000 0.641 373 V HN 0.282 nan 8.190 nan 0.000 0.446 374 P HA -0.121 nan 4.420 nan 0.000 0.218 374 P C 1.509 178.869 177.300 0.100 0.000 1.149 374 P CA 2.014 65.164 63.100 0.084 0.000 0.817 374 P CB 0.010 31.745 31.700 0.057 0.000 0.785 375 A N 0.140 123.043 122.820 0.137 0.000 1.898 375 A HA -0.106 4.210 4.320 -0.006 0.000 0.216 375 A C 2.336 180.053 177.584 0.222 0.000 1.181 375 A CA 2.217 54.360 52.037 0.176 0.000 0.620 375 A CB -1.829 17.290 19.000 0.198 0.000 0.819 375 A HN 0.179 nan 8.150 nan 0.000 0.442 376 T N 0.349 115.087 114.554 0.307 0.000 2.867 376 T HA -0.007 4.339 4.350 -0.006 0.000 0.268 376 T C 1.780 176.529 174.700 0.083 0.000 1.057 376 T CA 1.113 63.361 62.100 0.248 0.000 1.136 376 T CB -0.311 68.881 68.868 0.540 0.000 0.874 376 T HN 0.336 nan 8.240 nan 0.000 0.466 377 L N 0.912 122.179 121.223 0.074 0.000 2.042 377 L HA -0.135 4.201 4.340 -0.006 0.000 0.210 377 L C 2.983 179.861 176.870 0.013 0.000 1.076 377 L CA 1.349 56.197 54.840 0.014 0.000 0.749 377 L CB -0.442 41.626 42.059 0.015 0.000 0.893 377 L HN 0.278 nan 8.230 nan 0.000 0.432 378 Q N -0.306 119.506 119.800 0.020 0.000 2.230 378 Q HA -0.138 4.198 4.340 -0.006 0.000 0.202 378 Q C 2.146 178.138 176.000 -0.013 0.000 0.963 378 Q CA 1.233 57.041 55.803 0.008 0.000 0.866 378 Q CB 0.257 29.008 28.738 0.021 0.000 0.931 378 Q HN 0.395 nan 8.270 nan 0.000 0.452 379 V N 0.984 120.865 119.914 -0.054 0.000 2.379 379 V HA -0.243 3.874 4.120 -0.006 0.000 0.245 379 V C 2.369 178.442 176.094 -0.033 0.000 1.044 379 V CA 1.190 63.418 62.300 -0.119 0.000 1.036 379 V CB -0.469 31.105 31.823 -0.415 0.000 0.664 379 V HN 0.324 nan 8.190 nan 0.000 0.453 380 L N -0.249 120.988 121.223 0.023 0.000 2.191 380 L HA -0.177 4.159 4.340 -0.006 0.000 0.212 380 L C 2.626 179.596 176.870 0.166 0.000 1.103 380 L CA 1.036 55.965 54.840 0.149 0.000 0.769 380 L CB -0.579 41.587 42.059 0.179 0.000 0.908 380 L HN 0.341 nan 8.230 nan 0.000 0.438 381 Q N -0.395 119.437 119.800 0.054 0.000 2.291 381 Q HA -0.126 4.210 4.340 -0.006 0.000 0.205 381 Q C 2.268 178.261 176.000 -0.012 0.000 0.970 381 Q CA 1.798 57.592 55.803 -0.017 0.000 0.876 381 Q CB -0.350 28.370 28.738 -0.030 0.000 0.935 381 Q HN 0.639 nan 8.270 nan 0.000 0.455 382 T N -2.928 111.634 114.554 0.012 0.000 3.100 382 T HA 0.169 4.515 4.350 -0.006 0.000 0.253 382 T C 1.017 175.733 174.700 0.026 0.000 1.118 382 T CA -0.165 61.940 62.100 0.009 0.000 1.058 382 T CB -0.001 68.869 68.868 0.003 0.000 0.953 382 T HN -0.010 nan 8.240 nan 0.000 0.515 383 L N 2.198 123.459 121.223 0.063 0.000 2.439 383 L HA 0.337 4.673 4.340 -0.006 0.000 0.269 383 L C -2.088 174.827 176.870 0.075 0.000 1.179 383 L CA -2.201 52.691 54.840 0.088 0.000 0.828 383 L CB 0.312 42.478 42.059 0.178 0.000 1.106 383 L HN 0.033 nan 8.230 nan 0.000 0.467 384 P HA -0.003 nan 4.420 nan 0.000 0.268 384 P C 0.237 177.583 177.300 0.077 0.000 1.205 384 P CA -0.157 62.968 63.100 0.042 0.000 0.771 384 P CB 0.729 32.443 31.700 0.024 0.000 0.858 385 E N 3.018 123.251 120.200 0.054 0.000 2.114 385 E HA -0.286 4.061 4.350 -0.006 0.000 0.199 385 E C 1.577 178.249 176.600 0.119 0.000 1.008 385 E CA 1.848 58.294 56.400 0.076 0.000 0.810 385 E CB -0.244 29.473 29.700 0.028 0.000 0.739 385 E HN 0.514 nan 8.360 nan 0.000 0.456 386 E N -0.162 120.083 120.200 0.076 0.000 2.150 386 E HA -0.175 4.171 4.350 -0.006 0.000 0.193 386 E C 1.594 178.239 176.600 0.075 0.000 0.985 386 E CA 1.348 57.786 56.400 0.063 0.000 0.814 386 E CB -0.602 29.119 29.700 0.035 0.000 0.752 386 E HN 0.297 nan 8.360 nan 0.000 0.466 387 N N 0.281 119.030 118.700 0.082 0.000 2.188 387 N HA -0.116 4.620 4.740 -0.006 0.000 0.184 387 N C 1.568 177.145 175.510 0.111 0.000 1.018 387 N CA 1.083 54.176 53.050 0.072 0.000 0.858 387 N CB -0.448 38.069 38.487 0.049 0.000 0.989 387 N HN 0.233 nan 8.380 nan 0.000 0.426 388 Y N 1.472 121.804 120.300 0.053 0.000 2.163 388 Y HA -0.140 4.406 4.550 -0.006 0.000 0.288 388 Y C 2.148 178.092 175.900 0.074 0.000 1.136 388 Y CA 1.437 59.595 58.100 0.097 0.000 1.147 388 Y CB -0.040 38.481 38.460 0.102 0.000 0.987 388 Y HN 0.013 nan 8.280 nan 0.000 0.509 389 Q N -0.299 119.635 119.800 0.222 0.000 2.084 389 Q HA -0.146 4.191 4.340 -0.006 0.000 0.202 389 Q C 2.506 178.508 176.000 0.003 0.000 0.978 389 Q CA 1.672 57.541 55.803 0.111 0.000 0.844 389 Q CB -0.831 27.973 28.738 0.110 0.000 0.898 389 Q HN 0.460 nan 8.270 nan 0.000 0.426 390 V N 1.114 121.034 119.914 0.009 0.000 2.407 390 V HA -0.231 3.885 4.120 -0.006 0.000 0.248 390 V C 2.326 178.421 176.094 0.003 0.000 1.055 390 V CA 1.349 63.668 62.300 0.032 0.000 1.049 390 V CB -0.557 31.299 31.823 0.055 0.000 0.662 390 V HN 0.211 nan 8.190 nan 0.000 0.455 391 L N 0.237 121.393 121.223 -0.111 0.000 2.056 391 L HA -0.101 4.236 4.340 -0.006 0.000 0.207 391 L C 2.592 179.104 176.870 -0.598 0.000 1.078 391 L CA 1.985 56.676 54.840 -0.248 0.000 0.749 391 L CB -0.692 41.259 42.059 -0.179 0.000 0.901 391 L HN 0.221 nan 8.230 nan 0.000 0.433 392 R N -1.395 118.658 120.500 -0.745 0.000 2.081 392 R HA -0.241 4.096 4.340 -0.006 0.000 0.235 392 R C 2.361 178.382 176.300 -0.464 0.000 1.131 392 R CA 1.968 57.475 56.100 -0.989 0.000 0.960 392 R CB -0.632 29.351 30.300 -0.529 0.000 0.856 392 R HN 0.386 nan 8.270 nan 0.000 0.436 393 F N 1.245 120.996 119.950 -0.331 0.000 2.075 393 F HA -0.213 4.310 4.527 -0.006 0.000 0.297 393 F C 1.993 177.702 175.800 -0.151 0.000 1.113 393 F CA 1.504 59.394 58.000 -0.184 0.000 1.218 393 F CB -0.615 38.311 39.000 -0.123 0.000 0.984 393 F HN 0.091 nan 8.300 nan 0.000 0.472 394 L N 0.575 121.730 121.223 -0.113 0.000 1.970 394 L HA -0.209 4.127 4.340 -0.006 0.000 0.212 394 L C 2.737 179.435 176.870 -0.287 0.000 1.071 394 L CA 2.894 57.636 54.840 -0.163 0.000 0.751 394 L CB -1.483 40.532 42.059 -0.073 0.000 0.889 394 L HN 0.467 nan 8.230 nan 0.000 0.432 395 T N -2.632 111.699 114.554 -0.372 0.000 2.759 395 T HA -0.194 4.152 4.350 -0.006 0.000 0.269 395 T C 1.872 176.384 174.700 -0.314 0.000 1.042 395 T CA 1.261 63.134 62.100 -0.378 0.000 1.140 395 T CB -1.038 67.586 68.868 -0.407 0.000 0.864 395 T HN 0.420 nan 8.240 nan 0.000 0.455 396 A N 0.825 123.461 122.820 -0.307 0.000 1.933 396 A HA 0.122 4.439 4.320 -0.006 0.000 0.218 396 A C 2.026 179.511 177.584 -0.165 0.000 1.175 396 A CA 1.430 53.341 52.037 -0.210 0.000 0.628 396 A CB -1.005 17.879 19.000 -0.193 0.000 0.814 396 A HN 0.558 nan 8.150 nan 0.000 0.444 397 F N 0.552 120.275 119.950 -0.378 0.000 2.163 397 F HA 0.009 4.532 4.527 -0.007 0.000 0.297 397 F C 1.752 177.411 175.800 -0.236 0.000 1.094 397 F CA 1.126 58.930 58.000 -0.328 0.000 1.290 397 F CB -0.415 38.330 39.000 -0.425 0.000 1.017 397 F HN 0.119 nan 8.300 nan 0.000 0.483 398 L N 0.292 121.178 121.223 -0.562 0.000 2.083 398 L HA -0.159 4.177 4.340 -0.006 0.000 0.209 398 L C 2.542 179.165 176.870 -0.411 0.000 1.083 398 L CA 1.315 55.769 54.840 -0.644 0.000 0.752 398 L CB -0.974 40.699 42.059 -0.642 0.000 0.899 398 L HN 0.222 nan 8.230 nan 0.000 0.433 399 V N -3.440 116.300 119.914 -0.290 0.000 2.913 399 V HA -0.213 3.903 4.120 -0.006 0.000 0.260 399 V C 2.052 178.061 176.094 -0.141 0.000 1.098 399 V CA 1.203 63.391 62.300 -0.186 0.000 1.121 399 V CB -0.656 31.082 31.823 -0.141 0.000 0.714 399 V HN 0.487 nan 8.190 nan 0.000 0.487 400 Q N -0.294 119.402 119.800 -0.172 0.000 2.096 400 Q HA 0.029 4.365 4.340 -0.006 0.000 0.197 400 Q C 2.355 178.309 176.000 -0.077 0.000 0.964 400 Q CA 1.520 57.274 55.803 -0.081 0.000 0.838 400 Q CB -0.073 28.627 28.738 -0.064 0.000 0.906 400 Q HN 0.555 nan 8.270 nan 0.000 0.444 401 I N 1.021 121.439 120.570 -0.252 0.000 2.226 401 I HA -0.235 3.931 4.170 -0.006 0.000 0.245 401 I C 2.540 178.629 176.117 -0.046 0.000 1.100 401 I CA 1.635 62.822 61.300 -0.189 0.000 1.374 401 I CB -1.276 36.559 38.000 -0.276 0.000 1.057 401 I HN 0.231 nan 8.210 nan 0.000 0.413 402 S N 1.443 117.097 115.700 -0.077 0.000 2.423 402 S HA -0.034 4.432 4.470 -0.006 0.000 0.231 402 S C 2.215 176.813 174.600 -0.003 0.000 1.014 402 S CA 0.792 58.969 58.200 -0.038 0.000 0.965 402 S CB -0.495 62.661 63.200 -0.074 0.000 0.785 402 S HN 0.374 nan 8.310 nan 0.000 0.495 403 A N 1.533 124.365 122.820 0.020 0.000 2.076 403 A HA -0.097 4.220 4.320 -0.006 0.000 0.220 403 A C 1.705 179.240 177.584 -0.083 0.000 1.160 403 A CA 1.198 53.226 52.037 -0.015 0.000 0.653 403 A CB -0.819 18.188 19.000 0.011 0.000 0.801 403 A HN 0.812 nan 8.150 nan 0.000 0.455 404 H N -0.440 118.604 119.070 -0.044 0.000 2.487 404 H HA 0.115 4.668 4.556 -0.006 0.000 0.290 404 H C 1.708 177.024 175.328 -0.020 0.000 1.081 404 H CA 0.504 56.535 56.048 -0.028 0.000 1.116 404 H CB 0.223 29.971 29.762 -0.024 0.000 1.560 404 H HN 0.682 nan 8.280 nan 0.000 0.548 405 S N 0.005 115.740 115.700 0.058 0.000 2.440 405 S HA -0.155 4.312 4.470 -0.006 0.000 0.238 405 S C 1.308 175.924 174.600 0.028 0.000 1.010 405 S CA 0.995 59.217 58.200 0.037 0.000 0.972 405 S CB -0.003 63.205 63.200 0.012 0.000 0.774 405 S HN 0.396 nan 8.310 nan 0.000 0.501 406 D N 1.086 121.494 120.400 0.014 0.000 2.224 406 D HA -0.056 4.581 4.640 -0.006 0.000 0.205 406 D C 1.819 178.133 176.300 0.022 0.000 0.965 406 D CA 1.070 55.074 54.000 0.008 0.000 0.852 406 D CB -0.014 40.779 40.800 -0.013 0.000 0.947 406 D HN 0.494 nan 8.370 nan 0.000 0.494 407 Q N 0.304 120.129 119.800 0.042 0.000 2.387 407 Q HA -0.028 4.309 4.340 -0.006 0.000 0.212 407 Q C 1.626 177.658 176.000 0.054 0.000 0.925 407 Q CA 0.600 56.433 55.803 0.049 0.000 0.901 407 Q CB 0.064 28.842 28.738 0.067 0.000 1.020 407 Q HN 0.226 nan 8.270 nan 0.000 0.545 408 N N -0.247 118.492 118.700 0.066 0.000 2.446 408 N HA -0.066 4.670 4.740 -0.006 0.000 0.179 408 N C -0.036 175.510 175.510 0.060 0.000 1.054 408 N CA 0.548 53.636 53.050 0.064 0.000 0.905 408 N CB 0.358 38.885 38.487 0.067 0.000 0.973 408 N HN -0.130 nan 8.380 nan 0.000 0.448 409 K N -1.562 118.868 120.400 0.050 0.000 3.553 409 K HA -0.118 4.198 4.320 -0.006 0.000 0.303 409 K C -0.684 175.943 176.600 0.044 0.000 1.327 409 K CA 0.794 57.106 56.287 0.042 0.000 0.983 409 K CB -1.972 30.552 32.500 0.040 0.000 1.275 409 K HN 0.356 nan 8.250 nan 0.000 0.453 410 M N 2.315 121.947 119.600 0.053 0.000 2.589 410 M HA 0.119 4.595 4.480 -0.006 0.000 0.340 410 M C 0.849 177.164 176.300 0.024 0.000 1.308 410 M CA 0.088 55.421 55.300 0.054 0.000 1.332 410 M CB -0.104 32.551 32.600 0.092 0.000 1.219 410 M HN 0.196 nan 8.290 nan 0.000 0.467 411 T N -1.132 113.432 114.554 0.016 0.000 2.732 411 T HA 0.258 4.605 4.350 -0.006 0.000 0.287 411 T C 1.301 175.992 174.700 -0.015 0.000 0.993 411 T CA -0.535 61.564 62.100 -0.002 0.000 0.966 411 T CB 1.031 69.901 68.868 0.003 0.000 1.047 411 T HN 0.412 nan 8.240 nan 0.000 0.527 412 N N 0.350 119.032 118.700 -0.029 0.000 2.223 412 N HA -0.070 4.667 4.740 -0.006 0.000 0.185 412 N C 2.017 177.519 175.510 -0.013 0.000 1.016 412 N CA 1.359 54.383 53.050 -0.043 0.000 0.863 412 N CB -1.043 37.414 38.487 -0.049 0.000 0.983 412 N HN 0.704 nan 8.380 nan 0.000 0.429 413 T N 1.048 115.607 114.554 0.008 0.000 2.708 413 T HA -0.053 4.293 4.350 -0.006 0.000 0.266 413 T C 1.520 176.240 174.700 0.034 0.000 1.037 413 T CA 1.095 63.211 62.100 0.027 0.000 1.146 413 T CB -0.225 68.660 68.868 0.029 0.000 0.865 413 T HN 0.247 nan 8.240 nan 0.000 0.435 414 N N 1.007 119.727 118.700 0.033 0.000 2.244 414 N HA 0.090 4.827 4.740 -0.006 0.000 0.183 414 N C 1.751 177.303 175.510 0.069 0.000 1.016 414 N CA 0.609 53.688 53.050 0.048 0.000 0.866 414 N CB -0.437 38.079 38.487 0.048 0.000 0.980 414 N HN 0.327 nan 8.380 nan 0.000 0.430 415 L N -0.001 121.252 121.223 0.051 0.000 2.109 415 L HA 0.014 4.350 4.340 -0.006 0.000 0.207 415 L C 2.258 179.193 176.870 0.107 0.000 1.086 415 L CA 0.839 55.721 54.840 0.069 0.000 0.760 415 L CB -0.445 41.573 42.059 -0.069 0.000 0.910 415 L HN 0.115 nan 8.230 nan 0.000 0.437 416 A N -0.270 122.582 122.820 0.053 0.000 1.933 416 A HA -0.153 4.163 4.320 -0.006 0.000 0.218 416 A C 2.344 179.989 177.584 0.102 0.000 1.175 416 A CA 1.659 53.738 52.037 0.070 0.000 0.628 416 A CB -0.762 18.265 19.000 0.044 0.000 0.814 416 A HN 0.188 nan 8.150 nan 0.000 0.444 417 V N 0.153 120.119 119.914 0.086 0.000 2.261 417 V HA -0.257 3.860 4.120 -0.006 0.000 0.246 417 V C 2.733 178.874 176.094 0.079 0.000 1.047 417 V CA 2.215 64.561 62.300 0.076 0.000 1.015 417 V CB -0.774 31.085 31.823 0.060 0.000 0.642 417 V HN 0.638 nan 8.190 nan 0.000 0.446 418 V N -3.685 116.283 119.914 0.090 0.000 2.871 418 V HA -0.031 4.086 4.120 -0.006 0.000 0.256 418 V C 2.070 178.141 176.094 -0.038 0.000 1.082 418 V CA 1.496 63.818 62.300 0.035 0.000 1.105 418 V CB -0.753 31.094 31.823 0.040 0.000 0.713 418 V HN 0.371 nan 8.190 nan 0.000 0.473 419 F N 2.001 121.939 119.950 -0.019 0.000 2.446 419 F HA 0.409 4.934 4.527 -0.003 0.000 0.292 419 F C 2.589 178.405 175.800 0.027 0.000 1.096 419 F CA 0.987 58.970 58.000 -0.028 0.000 1.438 419 F CB -0.699 38.237 39.000 -0.106 0.000 1.107 419 F HN 0.238 nan 8.300 nan 0.000 0.546 420 G N 2.165 111.087 108.800 0.202 0.000 2.681 420 G HA2 -0.304 3.653 3.960 -0.006 0.000 0.220 420 G HA3 -0.304 3.653 3.960 -0.006 0.000 0.220 420 G C -0.606 174.398 174.900 0.174 0.000 1.210 420 G CA 1.221 46.420 45.100 0.164 0.000 0.783 420 G HN 0.235 nan 8.290 nan 0.000 0.609 421 P HA -0.033 nan 4.420 nan 0.000 0.228 421 P C 0.830 178.297 177.300 0.278 0.000 1.151 421 P CA 0.812 64.030 63.100 0.196 0.000 0.770 421 P CB -0.001 31.767 31.700 0.113 0.000 0.786 422 N N -0.434 118.397 118.700 0.218 0.000 2.373 422 N HA 0.096 4.832 4.740 -0.006 0.000 0.181 422 N C 1.623 177.341 175.510 0.346 0.000 1.082 422 N CA 0.517 53.727 53.050 0.267 0.000 0.885 422 N CB 0.103 38.641 38.487 0.084 0.000 0.977 422 N HN 0.297 nan 8.380 nan 0.000 0.462 423 L N -0.336 121.039 121.223 0.253 0.000 2.513 423 L HA 0.316 4.653 4.340 -0.006 0.000 0.222 423 L C -0.076 176.777 176.870 -0.028 0.000 1.096 423 L CA 0.156 55.073 54.840 0.128 0.000 0.857 423 L CB 0.366 42.513 42.059 0.146 0.000 1.026 423 L HN -0.003 nan 8.230 nan 0.000 0.469 424 L N -0.194 121.054 121.223 0.042 0.000 2.643 424 L HA 0.472 4.808 4.340 -0.006 0.000 0.256 424 L C -2.049 174.944 176.870 0.205 0.000 0.931 424 L CA -0.334 54.440 54.840 -0.110 0.000 0.895 424 L CB 1.822 43.863 42.059 -0.029 0.000 1.430 424 L HN 0.163 nan 8.230 nan 0.000 0.419 425 W N 3.207 124.626 121.300 0.198 0.000 2.959 425 W HA 0.935 5.595 4.660 0.001 0.000 0.358 425 W C -1.422 175.343 176.519 0.410 0.000 1.228 425 W CA -0.574 56.926 57.345 0.259 0.000 1.183 425 W CB 0.504 30.065 29.460 0.167 0.000 1.467 425 W HN 0.787 nan 8.180 nan 0.000 0.578 426 A N 1.137 124.333 122.820 0.627 0.000 2.282 426 A HA 0.616 4.932 4.320 -0.006 0.000 0.324 426 A C 0.869 178.657 177.584 0.340 0.000 1.119 426 A CA -0.732 51.502 52.037 0.327 0.000 0.880 426 A CB 1.067 20.189 19.000 0.204 0.000 1.294 426 A HN 0.621 nan 8.150 nan 0.000 0.493 427 K N -0.015 120.426 120.400 0.068 0.000 2.362 427 K HA -0.055 4.262 4.320 -0.006 0.000 0.200 427 K C -0.301 176.339 176.600 0.065 0.000 1.046 427 K CA 1.157 57.473 56.287 0.048 0.000 0.952 427 K CB -0.355 32.074 32.500 -0.118 0.000 0.753 427 K HN 0.748 nan 8.250 nan 0.000 0.466 428 D N -1.870 118.569 120.400 0.064 0.000 2.619 428 D HA 0.417 5.053 4.640 -0.006 0.000 0.241 428 D C 0.491 176.831 176.300 0.067 0.000 1.087 428 D CA -0.197 53.830 54.000 0.045 0.000 0.851 428 D CB 1.699 42.511 40.800 0.019 0.000 1.474 428 D HN -0.085 nan 8.370 nan 0.000 0.478 429 A N 2.936 125.780 122.820 0.040 0.000 1.908 429 A HA -0.027 4.290 4.320 -0.006 0.000 0.218 429 A C 2.105 179.721 177.584 0.054 0.000 1.181 429 A CA 2.195 54.256 52.037 0.040 0.000 0.627 429 A CB -1.104 17.901 19.000 0.010 0.000 0.818 429 A HN 0.670 nan 8.150 nan 0.000 0.445 430 A N 0.085 122.930 122.820 0.042 0.000 1.883 430 A HA -0.127 4.189 4.320 -0.006 0.000 0.217 430 A C 2.111 179.732 177.584 0.063 0.000 1.186 430 A CA 1.645 53.708 52.037 0.043 0.000 0.624 430 A CB -0.691 18.327 19.000 0.029 0.000 0.822 430 A HN 0.545 nan 8.150 nan 0.000 0.444 431 I N -0.485 120.130 120.570 0.074 0.000 2.286 431 I HA -0.212 3.955 4.170 -0.006 0.000 0.248 431 I C 2.509 178.722 176.117 0.161 0.000 1.115 431 I CA 1.681 63.043 61.300 0.103 0.000 1.392 431 I CB -0.872 37.180 38.000 0.087 0.000 1.065 431 I HN 0.237 nan 8.210 nan 0.000 0.418 432 T N 1.498 116.155 114.554 0.172 0.000 2.708 432 T HA -0.167 4.179 4.350 -0.006 0.000 0.266 432 T C 1.917 176.703 174.700 0.142 0.000 1.037 432 T CA 1.261 63.486 62.100 0.209 0.000 1.146 432 T CB -0.392 68.607 68.868 0.217 0.000 0.865 432 T HN 0.190 nan 8.240 nan 0.000 0.435 433 L N 1.388 122.671 121.223 0.101 0.000 2.079 433 L HA -0.096 4.241 4.340 -0.006 0.000 0.210 433 L C 2.093 179.003 176.870 0.067 0.000 1.081 433 L CA 1.801 56.685 54.840 0.073 0.000 0.752 433 L CB -0.480 41.611 42.059 0.053 0.000 0.896 433 L HN 0.147 nan 8.230 nan 0.000 0.433 434 K N -0.661 119.783 120.400 0.073 0.000 2.148 434 K HA 0.032 4.348 4.320 -0.006 0.000 0.204 434 K C 1.673 178.306 176.600 0.056 0.000 1.050 434 K CA 1.109 57.433 56.287 0.061 0.000 0.942 434 K CB -0.259 32.281 32.500 0.066 0.000 0.724 434 K HN 0.431 nan 8.250 nan 0.000 0.446 435 A N 0.529 123.392 122.820 0.072 0.000 2.387 435 A HA 0.102 4.419 4.320 -0.006 0.000 0.234 435 A C 1.655 179.252 177.584 0.022 0.000 1.253 435 A CA -0.145 51.905 52.037 0.022 0.000 0.894 435 A CB -0.124 18.867 19.000 -0.014 0.000 0.963 435 A HN 0.126 nan 8.150 nan 0.000 0.508 436 I N 0.620 121.223 120.570 0.055 0.000 2.286 436 I HA -0.209 3.958 4.170 -0.006 0.000 0.248 436 I C 1.703 177.850 176.117 0.050 0.000 1.115 436 I CA 1.496 62.833 61.300 0.062 0.000 1.392 436 I CB -0.307 37.733 38.000 0.067 0.000 1.065 436 I HN 0.282 nan 8.210 nan 0.000 0.418 437 N N 0.420 119.144 118.700 0.041 0.000 2.135 437 N HA -0.061 4.675 4.740 -0.006 0.000 0.186 437 N C -0.758 174.778 175.510 0.043 0.000 1.027 437 N CA 1.458 54.533 53.050 0.043 0.000 0.849 437 N CB -1.665 36.845 38.487 0.037 0.000 1.002 437 N HN 0.274 nan 8.380 nan 0.000 0.425 438 P HA -0.008 nan 4.420 nan 0.000 0.218 438 P C 1.345 178.652 177.300 0.012 0.000 1.149 438 P CA 0.804 63.911 63.100 0.012 0.000 0.817 438 P CB 0.133 31.806 31.700 -0.045 0.000 0.785 439 I N -0.722 119.851 120.570 0.007 0.000 2.202 439 I HA -0.234 3.932 4.170 -0.006 0.000 0.242 439 I C 1.725 177.904 176.117 0.103 0.000 1.091 439 I CA 1.382 62.708 61.300 0.043 0.000 1.368 439 I CB -0.599 37.432 38.000 0.052 0.000 1.058 439 I HN -0.049 nan 8.210 nan 0.000 0.410 440 N N 0.220 118.973 118.700 0.088 0.000 2.331 440 N HA -0.101 4.635 4.740 -0.006 0.000 0.180 440 N C 1.774 177.338 175.510 0.090 0.000 1.019 440 N CA 1.293 54.398 53.050 0.091 0.000 0.881 440 N CB -0.523 38.011 38.487 0.079 0.000 0.972 440 N HN 0.284 nan 8.380 nan 0.000 0.435 441 T N 0.329 114.942 114.554 0.099 0.000 2.857 441 T HA -0.047 4.299 4.350 -0.006 0.000 0.266 441 T C 1.528 176.297 174.700 0.115 0.000 1.048 441 T CA 0.489 62.663 62.100 0.123 0.000 1.139 441 T CB -0.293 68.663 68.868 0.147 0.000 0.874 441 T HN 0.185 nan 8.240 nan 0.000 0.455 442 F N 1.971 121.847 119.950 -0.123 0.000 2.259 442 F HA -0.051 4.472 4.527 -0.006 0.000 0.298 442 F C 2.344 178.113 175.800 -0.051 0.000 1.088 442 F CA 0.969 58.799 58.000 -0.284 0.000 1.358 442 F CB -0.659 38.101 39.000 -0.399 0.000 1.040 442 F HN 0.037 nan 8.300 nan 0.000 0.505 443 T N 0.384 114.915 114.554 -0.038 0.000 2.737 443 T HA -0.213 4.134 4.350 -0.006 0.000 0.265 443 T C 2.022 176.667 174.700 -0.092 0.000 1.038 443 T CA 1.651 63.703 62.100 -0.079 0.000 1.144 443 T CB -0.298 68.592 68.868 0.038 0.000 0.866 443 T HN 0.248 nan 8.240 nan 0.000 0.434 444 K N 0.178 120.573 120.400 -0.008 0.000 2.147 444 K HA -0.087 4.229 4.320 -0.006 0.000 0.205 444 K C 2.008 178.639 176.600 0.052 0.000 1.049 444 K CA 1.069 57.368 56.287 0.021 0.000 0.936 444 K CB -0.310 32.233 32.500 0.071 0.000 0.722 444 K HN 0.309 nan 8.250 nan 0.000 0.446 445 F N 1.451 121.337 119.950 -0.106 0.000 2.234 445 F HA -0.047 4.477 4.527 -0.006 0.000 0.299 445 F C 1.542 177.267 175.800 -0.126 0.000 1.087 445 F CA 0.961 58.922 58.000 -0.064 0.000 1.340 445 F CB 0.062 38.983 39.000 -0.132 0.000 1.031 445 F HN -0.037 nan 8.300 nan 0.000 0.500 446 L N -0.516 120.545 121.223 -0.270 0.000 2.109 446 L HA -0.194 4.142 4.340 -0.006 0.000 0.207 446 L C 2.278 179.062 176.870 -0.144 0.000 1.086 446 L CA 0.972 55.657 54.840 -0.258 0.000 0.760 446 L CB -0.535 41.380 42.059 -0.240 0.000 0.910 446 L HN 0.205 nan 8.230 nan 0.000 0.437 447 L N -0.987 120.149 121.223 -0.145 0.000 2.095 447 L HA -0.134 4.202 4.340 -0.006 0.000 0.204 447 L C 2.090 178.882 176.870 -0.131 0.000 1.080 447 L CA 0.767 55.525 54.840 -0.137 0.000 0.759 447 L CB -0.571 41.398 42.059 -0.150 0.000 0.914 447 L HN 0.189 nan 8.230 nan 0.000 0.439 448 D N -0.709 119.621 120.400 -0.116 0.000 2.178 448 D HA -0.140 4.497 4.640 -0.006 0.000 0.201 448 D C 1.406 177.488 176.300 -0.364 0.000 0.980 448 D CA 1.298 55.196 54.000 -0.170 0.000 0.842 448 D CB 0.000 40.770 40.800 -0.050 0.000 0.948 448 D HN 0.445 nan 8.370 nan 0.000 0.472 449 H N -0.145 118.716 119.070 -0.348 0.000 2.475 449 H HA 0.137 4.690 4.556 -0.006 0.000 0.276 449 H C 1.414 176.599 175.328 -0.238 0.000 1.126 449 H CA -0.218 55.620 56.048 -0.349 0.000 1.023 449 H CB 0.924 30.314 29.762 -0.620 0.000 1.669 449 H HN 0.047 nan 8.280 nan 0.000 0.573 450 Q N 1.281 121.046 119.800 -0.058 0.000 2.096 450 Q HA -0.118 4.219 4.340 -0.006 0.000 0.208 450 Q C 2.157 178.215 176.000 0.097 0.000 0.993 450 Q CA 1.913 57.764 55.803 0.079 0.000 0.862 450 Q CB -0.257 28.495 28.738 0.023 0.000 0.915 450 Q HN 0.611 nan 8.270 nan 0.000 0.416 451 G N -0.029 108.779 108.800 0.014 0.000 2.443 451 G HA2 -0.214 3.743 3.960 -0.006 0.000 0.219 451 G HA3 -0.214 3.743 3.960 -0.006 0.000 0.219 451 G C 1.093 175.999 174.900 0.009 0.000 1.131 451 G CA 0.663 45.775 45.100 0.019 0.000 0.775 451 G HN 0.464 nan 8.290 nan 0.000 0.547 452 E N -0.492 119.696 120.200 -0.019 0.000 2.318 452 E HA 0.172 4.519 4.350 -0.006 0.000 0.193 452 E C 2.216 178.769 176.600 -0.078 0.000 0.998 452 E CA 0.006 56.393 56.400 -0.022 0.000 0.859 452 E CB 0.127 29.834 29.700 0.013 0.000 0.812 452 E HN 0.391 nan 8.360 nan 0.000 0.492 453 L N -0.543 120.575 121.223 -0.175 0.000 2.357 453 L HA 0.174 4.510 4.340 -0.006 0.000 0.211 453 L C 0.111 176.620 176.870 -0.602 0.000 1.075 453 L CA 0.196 54.769 54.840 -0.446 0.000 0.830 453 L CB 0.327 41.960 42.059 -0.710 0.000 0.996 453 L HN -0.025 nan 8.230 nan 0.000 0.467 454 F N 0.774 120.726 119.950 0.003 0.000 2.507 454 F HA 0.480 5.004 4.527 -0.006 0.000 0.325 454 F C -1.814 174.015 175.800 0.048 0.000 1.116 454 F CA -2.611 55.406 58.000 0.028 0.000 0.930 454 F CB 0.457 39.417 39.000 -0.066 0.000 1.146 454 F HN -0.220 nan 8.300 nan 0.000 0.447 455 P HA 0.000 nan 4.420 nan 0.000 0.216 455 P CA 0.000 63.200 63.100 0.167 0.000 0.800 455 P CB 0.000 31.796 31.700 0.160 0.000 0.726