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 1kf9_1_B DATA FIRST_RESID 233 DATA SEQUENCE PKFTKcRSPE RETFScHWTX XXXXXXXXXX PIQLFYTRRN TQEWTQEWKE DATA SEQUENCE cPDYVSAGEN ScYFNSSFTS IWIPYcIKLT SNGGTVDEKc FSVDEIVQPD DATA SEQUENCE PPIALNWTLL NVSLTGIHAD IQVRWEAPRN ADIQKGWMVL EYELQYKEVN DATA SEQUENCE ETKWKMMDPI LTTSVPVYSL KVDKEYEVRV RSKQRNSGNY GEFSEVLYVT DATA SEQUENCE LPQM 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 233 P HA 0.000 nan 4.420 nan 0.000 0.216 233 P C 0.000 177.277 177.300 -0.039 0.000 1.155 233 P CA 0.000 63.102 63.100 0.003 0.000 0.800 233 P CB 0.000 31.684 31.700 -0.027 0.000 0.726 234 K N 0.547 120.955 120.400 0.014 0.000 2.555 234 K HA 0.538 4.858 4.320 -0.000 0.000 0.279 234 K C -1.614 175.052 176.600 0.111 0.000 0.986 234 K CA -0.617 55.672 56.287 0.003 0.000 0.880 234 K CB 1.374 33.912 32.500 0.064 0.000 1.474 234 K HN 0.182 nan 8.250 nan 0.000 0.433 235 F N 1.413 121.483 119.950 0.201 0.000 2.495 235 F HA 0.139 4.666 4.527 0.000 0.000 0.365 235 F C 2.003 177.929 175.800 0.211 0.000 1.090 235 F CA 0.276 58.441 58.000 0.275 0.000 1.235 235 F CB 1.699 40.838 39.000 0.232 0.000 1.119 235 F HN 0.833 nan 8.300 nan 0.000 0.562 236 T N 2.056 116.884 114.554 0.456 0.000 2.939 236 T HA 0.169 4.519 4.350 -0.000 0.000 0.254 236 T C 0.150 174.960 174.700 0.183 0.000 1.041 236 T CA 1.131 63.381 62.100 0.250 0.000 1.142 236 T CB -0.012 68.963 68.868 0.177 0.000 0.874 236 T HN 0.723 nan 8.240 nan 0.000 0.452 237 K N -1.649 118.871 120.400 0.200 0.000 3.552 237 K HA 0.487 4.807 4.320 -0.000 0.000 0.382 237 K C -1.959 174.659 176.600 0.029 0.000 1.059 237 K CA -1.061 55.258 56.287 0.054 0.000 0.799 237 K CB 0.214 32.711 32.500 -0.005 0.000 1.495 237 K HN 0.086 nan 8.250 nan 0.000 0.491 238 c N 0.147 118.669 118.600 -0.130 0.000 2.898 238 c HA 0.856 5.426 4.570 -0.000 0.000 0.304 238 c C -1.352 172.638 174.090 -0.166 0.000 1.237 238 c CA -0.582 55.656 56.329 -0.153 0.000 1.529 238 c CB 1.656 43.866 42.510 -0.500 0.000 2.021 238 c HN 0.877 nan 8.230 nan 0.000 0.474 239 R N 0.946 121.422 120.500 -0.041 0.000 2.522 239 R HA 0.544 4.884 4.340 -0.000 0.000 0.273 239 R C -1.511 174.806 176.300 0.028 0.000 1.133 239 R CA 0.077 56.148 56.100 -0.049 0.000 0.969 239 R CB 1.520 31.811 30.300 -0.016 0.000 1.235 239 R HN 0.744 nan 8.270 nan 0.000 0.433 240 S N 5.450 121.132 115.700 -0.031 0.000 2.461 240 S HA 0.369 4.839 4.470 -0.000 0.000 0.322 240 S C -1.575 173.032 174.600 0.011 0.000 1.063 240 S CA -1.886 56.330 58.200 0.027 0.000 1.120 240 S CB 1.356 64.535 63.200 -0.034 0.000 0.968 240 S HN 0.651 nan 8.310 nan 0.000 0.467 241 P HA -0.052 nan 4.420 nan 0.000 0.219 241 P C 0.492 177.820 177.300 0.047 0.000 1.150 241 P CA 1.174 64.300 63.100 0.043 0.000 0.814 241 P CB 0.145 31.887 31.700 0.069 0.000 0.787 242 E N -1.193 119.049 120.200 0.070 0.000 2.921 242 E HA 0.112 4.462 4.350 -0.000 0.000 0.203 242 E C 0.390 177.077 176.600 0.145 0.000 0.975 242 E CA -0.683 55.774 56.400 0.095 0.000 1.225 242 E CB -0.697 29.071 29.700 0.113 0.000 1.048 242 E HN -0.026 nan 8.360 nan 0.000 0.477 243 R N 0.536 121.091 120.500 0.092 0.000 3.770 243 R HA -0.216 4.124 4.340 -0.000 0.000 0.305 243 R C -0.315 176.165 176.300 0.299 0.000 1.184 243 R CA 1.650 57.819 56.100 0.116 0.000 0.823 243 R CB -1.177 29.131 30.300 0.013 0.000 1.285 243 R HN 0.420 nan 8.270 nan 0.000 0.499 244 E N -1.597 118.715 120.200 0.187 0.000 2.576 244 E HA 0.056 4.406 4.350 -0.000 0.000 0.214 244 E C -0.211 176.442 176.600 0.088 0.000 0.859 244 E CA 0.745 57.223 56.400 0.130 0.000 1.399 244 E CB 1.231 30.971 29.700 0.066 0.000 1.374 244 E HN 0.516 nan 8.360 nan 0.000 0.718 245 T N -0.884 113.729 114.554 0.099 0.000 2.868 245 T HA 0.661 5.011 4.350 -0.000 0.000 0.306 245 T C -1.011 173.767 174.700 0.129 0.000 1.224 245 T CA -0.974 61.153 62.100 0.045 0.000 1.012 245 T CB 1.793 70.656 68.868 -0.007 0.000 1.221 245 T HN 0.110 nan 8.240 nan 0.000 0.499 246 F N -0.918 118.947 119.950 -0.141 0.000 2.668 246 F HA 0.856 5.383 4.527 -0.000 0.000 0.309 246 F C -1.152 174.632 175.800 -0.028 0.000 1.117 246 F CA -0.763 57.162 58.000 -0.125 0.000 0.951 246 F CB 1.425 40.275 39.000 -0.250 0.000 1.323 246 F HN 1.019 nan 8.300 nan 0.000 0.451 247 S N 1.168 116.987 115.700 0.199 0.000 2.546 247 S HA 0.818 5.288 4.470 -0.000 0.000 0.274 247 S C -1.540 173.215 174.600 0.257 0.000 1.121 247 S CA -0.667 57.633 58.200 0.166 0.000 0.887 247 S CB 1.210 64.526 63.200 0.192 0.000 1.094 247 S HN 1.038 nan 8.310 nan 0.000 0.474 248 c N 2.716 121.458 118.600 0.237 0.000 2.454 248 c HA 0.774 5.344 4.570 -0.000 0.000 0.336 248 c C -0.098 174.065 174.090 0.123 0.000 1.189 248 c CA -0.383 56.102 56.329 0.260 0.000 1.877 248 c CB 0.800 43.513 42.510 0.339 0.000 2.348 248 c HN 0.968 nan 8.230 nan 0.000 0.508 249 H N -0.556 118.673 119.070 0.265 0.000 2.907 249 H HA 0.596 5.152 4.556 -0.000 0.000 0.361 249 H C -1.100 174.508 175.328 0.466 0.000 1.194 249 H CA -0.120 55.997 56.048 0.115 0.000 1.152 249 H CB 2.215 31.976 29.762 -0.002 0.000 1.867 249 H HN 0.904 nan 8.280 nan 0.000 0.561 250 W N -0.360 121.158 121.300 0.364 0.000 2.989 250 W HA 0.461 5.121 4.660 -0.000 0.000 0.344 250 W C -1.363 175.239 176.519 0.138 0.000 1.233 250 W CA -0.834 56.647 57.345 0.226 0.000 1.187 250 W CB 0.053 29.572 29.460 0.098 0.000 1.443 250 W HN 0.672 nan 8.180 nan 0.000 0.573 264 I N 2.233 122.760 120.570 -0.071 0.000 2.331 264 I HA 0.390 4.559 4.170 -0.000 0.000 0.292 264 I C 0.524 176.525 176.117 -0.193 0.000 0.998 264 I CA -0.023 61.187 61.300 -0.150 0.000 1.267 264 I CB 1.193 39.096 38.000 -0.162 0.000 1.386 264 I HN 0.183 nan 8.210 nan 0.000 0.476 265 Q N 6.100 125.781 119.800 -0.197 0.000 2.496 265 Q HA 0.787 5.127 4.340 -0.000 0.000 0.286 265 Q C -1.176 174.701 176.000 -0.206 0.000 1.103 265 Q CA -1.094 54.641 55.803 -0.113 0.000 0.813 265 Q CB 3.116 31.831 28.738 -0.039 0.000 1.444 265 Q HN 0.550 nan 8.270 nan 0.000 0.443 266 L N 0.940 122.066 121.223 -0.162 0.000 2.409 266 L HA 0.648 4.988 4.340 -0.000 0.000 0.272 266 L C -1.886 174.906 176.870 -0.130 0.000 0.980 266 L CA -0.581 54.239 54.840 -0.034 0.000 0.826 266 L CB 1.055 43.204 42.059 0.151 0.000 1.268 266 L HN 0.559 nan 8.230 nan 0.000 0.407 267 F N 3.851 123.960 119.950 0.265 0.000 2.561 267 F HA 0.632 5.159 4.527 -0.000 0.000 0.321 267 F C -0.350 175.867 175.800 0.694 0.000 1.065 267 F CA -0.538 57.677 58.000 0.358 0.000 0.934 267 F CB 1.722 40.828 39.000 0.177 0.000 1.215 267 F HN 0.457 nan 8.300 nan 0.000 0.471 268 Y N -1.356 119.392 120.300 0.746 0.000 2.634 268 Y HA 0.880 5.430 4.550 -0.000 0.000 0.340 268 Y C -0.649 175.365 175.900 0.190 0.000 1.058 268 Y CA -1.201 57.243 58.100 0.573 0.000 1.081 268 Y CB 1.950 40.724 38.460 0.523 0.000 1.295 268 Y HN 0.637 nan 8.280 nan 0.000 0.487 269 T N 1.161 115.667 114.554 -0.079 0.000 2.886 269 T HA 0.601 4.951 4.350 -0.000 0.000 0.330 269 T C -1.910 172.731 174.700 -0.098 0.000 1.488 269 T CA -0.942 60.937 62.100 -0.368 0.000 1.054 269 T CB 1.367 69.599 68.868 -1.061 0.000 1.348 269 T HN 1.173 nan 8.240 nan 0.000 0.489 270 R N 2.262 122.735 120.500 -0.045 0.000 2.710 270 R HA 0.506 4.846 4.340 -0.000 0.000 0.270 270 R C -1.174 174.988 176.300 -0.229 0.000 1.021 270 R CA -1.073 54.950 56.100 -0.129 0.000 0.889 270 R CB 1.185 31.085 30.300 -0.667 0.000 1.243 270 R HN 0.537 nan 8.270 nan 0.000 0.464 271 R N 1.991 122.082 120.500 -0.682 0.000 3.247 271 R HA 0.066 4.406 4.340 -0.000 0.000 0.212 271 R C 0.395 176.458 176.300 -0.395 0.000 1.604 271 R CA 0.340 55.950 56.100 -0.816 0.000 1.279 271 R CB -0.201 29.416 30.300 -1.138 0.000 1.277 271 R HN 0.804 nan 8.270 nan 0.000 0.669 272 N N -0.949 117.604 118.700 -0.244 0.000 2.511 272 N HA -0.126 4.614 4.740 -0.000 0.000 0.190 272 N C 1.465 176.917 175.510 -0.096 0.000 1.037 272 N CA 0.187 53.154 53.050 -0.139 0.000 0.895 272 N CB -0.112 38.323 38.487 -0.087 0.000 1.149 272 N HN 0.092 nan 8.380 nan 0.000 0.437 273 T N -1.731 112.773 114.554 -0.083 0.000 3.035 273 T HA 0.112 4.462 4.350 -0.000 0.000 0.268 273 T C 1.169 175.826 174.700 -0.071 0.000 1.109 273 T CA 2.409 64.475 62.100 -0.057 0.000 1.119 273 T CB -0.060 68.786 68.868 -0.036 0.000 0.900 273 T HN 0.641 nan 8.240 nan 0.000 0.503 274 Q N -1.469 118.263 119.800 -0.114 0.000 5.581 274 Q HA 0.359 4.699 4.340 -0.000 0.000 0.306 274 Q C 0.993 176.873 176.000 -0.200 0.000 0.743 274 Q CA 1.251 56.980 55.803 -0.124 0.000 0.721 274 Q CB -0.951 27.740 28.738 -0.079 0.000 0.641 274 Q HN 0.685 nan 8.270 nan 0.000 0.632 275 E N -0.563 119.537 120.200 -0.166 0.000 4.138 275 E HA 0.552 4.902 4.350 -0.000 0.000 0.369 275 E C -0.350 176.101 176.600 -0.248 0.000 0.995 275 E CA 0.081 56.351 56.400 -0.217 0.000 2.264 275 E CB -0.061 29.611 29.700 -0.047 0.000 1.876 275 E HN 0.897 nan 8.360 nan 0.000 0.697 276 W N 1.162 122.413 121.300 -0.082 0.000 1.828 276 W HA 0.394 5.054 4.660 -0.000 0.000 0.369 276 W C 0.747 177.193 176.519 -0.122 0.000 0.764 276 W CA 0.388 57.658 57.345 -0.124 0.000 1.660 276 W CB 0.572 29.949 29.460 -0.138 0.000 1.843 276 W HN 0.581 nan 8.180 nan 0.000 0.286 277 T N -2.337 112.262 114.554 0.074 0.000 3.186 277 T HA 0.054 4.404 4.350 -0.000 0.000 0.257 277 T C 0.392 175.090 174.700 -0.003 0.000 1.029 277 T CA -0.393 61.724 62.100 0.028 0.000 0.916 277 T CB 0.084 68.957 68.868 0.009 0.000 1.041 277 T HN 0.258 nan 8.240 nan 0.000 0.562 278 Q N 2.499 122.286 119.800 -0.020 0.000 2.421 278 Q HA 0.322 4.662 4.340 -0.000 0.000 0.242 278 Q C -0.858 175.065 176.000 -0.129 0.000 1.024 278 Q CA -0.536 55.231 55.803 -0.059 0.000 0.891 278 Q CB 0.292 28.993 28.738 -0.060 0.000 1.222 278 Q HN 0.388 nan 8.270 nan 0.000 0.483 279 E N 3.046 123.205 120.200 -0.069 0.000 2.694 279 E HA -0.113 4.237 4.350 -0.000 0.000 0.250 279 E C -1.065 175.516 176.600 -0.032 0.000 0.963 279 E CA 0.287 56.667 56.400 -0.032 0.000 0.949 279 E CB -0.078 29.635 29.700 0.021 0.000 0.911 279 E HN 0.491 nan 8.360 nan 0.000 0.500 280 W N 2.991 124.248 121.300 -0.073 0.000 2.551 280 W HA -0.115 4.545 4.660 -0.000 0.000 0.336 280 W C 0.863 177.339 176.519 -0.072 0.000 1.158 280 W CA 0.634 57.926 57.345 -0.089 0.000 1.258 280 W CB 0.329 29.725 29.460 -0.106 0.000 1.157 280 W HN 0.381 nan 8.180 nan 0.000 0.562 281 K N 2.007 122.426 120.400 0.033 0.000 2.306 281 K HA 0.351 4.671 4.320 -0.000 0.000 0.236 281 K C -0.655 176.015 176.600 0.116 0.000 1.013 281 K CA -1.124 55.133 56.287 -0.050 0.000 0.857 281 K CB 1.829 34.080 32.500 -0.415 0.000 1.214 281 K HN 0.410 nan 8.250 nan 0.000 0.449 282 E N 0.382 120.621 120.200 0.065 0.000 2.222 282 E HA 0.125 4.475 4.350 -0.000 0.000 0.272 282 E C -0.858 175.643 176.600 -0.165 0.000 0.982 282 E CA -0.719 55.522 56.400 -0.266 0.000 0.842 282 E CB 1.322 30.813 29.700 -0.349 0.000 1.144 282 E HN 0.597 nan 8.360 nan 0.000 0.397 283 c N 6.659 125.030 118.600 -0.382 0.000 1.849 283 c HA -0.014 4.555 4.570 -0.000 0.000 0.424 283 c C -1.021 172.649 174.090 -0.700 0.000 1.528 283 c CA -0.797 55.129 56.329 -0.671 0.000 1.490 283 c CB -0.228 41.528 42.510 -1.257 0.000 2.760 283 c HN 0.673 nan 8.230 nan 0.000 0.603 284 P HA 0.013 nan 4.420 nan 0.000 0.226 284 P C -0.057 176.985 177.300 -0.430 0.000 1.153 284 P CA 1.426 64.138 63.100 -0.646 0.000 0.777 284 P CB 0.097 31.073 31.700 -1.207 0.000 0.794 285 D N -1.732 118.359 120.400 -0.516 0.000 2.591 285 D HA 0.094 4.734 4.640 -0.000 0.000 0.222 285 D C -0.441 175.707 176.300 -0.254 0.000 1.360 285 D CA -0.622 53.229 54.000 -0.248 0.000 0.967 285 D CB 0.253 41.018 40.800 -0.059 0.000 1.456 285 D HN -0.252 nan 8.370 nan 0.000 0.588 286 Y N 2.015 122.273 120.300 -0.070 0.000 2.523 286 Y HA 0.060 4.610 4.550 -0.000 0.000 0.279 286 Y C 1.949 177.809 175.900 -0.067 0.000 1.139 286 Y CA 0.610 58.682 58.100 -0.045 0.000 1.296 286 Y CB 0.520 38.979 38.460 -0.002 0.000 1.045 286 Y HN 0.408 nan 8.280 nan 0.000 0.538 287 V N -2.935 117.019 119.914 0.067 0.000 2.806 287 V HA -0.027 4.093 4.120 -0.000 0.000 0.239 287 V C 2.013 178.066 176.094 -0.068 0.000 1.113 287 V CA 1.500 63.800 62.300 0.001 0.000 1.137 287 V CB -0.330 31.494 31.823 0.002 0.000 0.865 287 V HN 0.153 nan 8.190 nan 0.000 0.482 288 S N 1.651 117.279 115.700 -0.119 0.000 2.401 288 S HA -0.262 4.208 4.470 -0.000 0.000 0.236 288 S C 1.865 176.320 174.600 -0.241 0.000 1.058 288 S CA 2.423 60.466 58.200 -0.261 0.000 1.151 288 S CB -0.955 61.938 63.200 -0.512 0.000 1.049 288 S HN 1.105 nan 8.310 nan 0.000 0.432 289 A N 0.999 123.719 122.820 -0.166 0.000 2.250 289 A HA 0.482 4.802 4.320 -0.000 0.000 0.208 289 A C 1.075 178.635 177.584 -0.040 0.000 1.254 289 A CA 0.801 52.796 52.037 -0.070 0.000 0.858 289 A CB -1.403 17.585 19.000 -0.020 0.000 0.820 289 A HN 1.100 nan 8.150 nan 0.000 0.484 290 G N -0.950 107.817 108.800 -0.056 0.000 2.728 290 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.294 290 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.294 290 G C -0.691 174.169 174.900 -0.067 0.000 1.342 290 G CA -0.396 44.687 45.100 -0.029 0.000 0.866 290 G HN 0.356 nan 8.290 nan 0.000 0.534 291 E N 0.416 120.582 120.200 -0.057 0.000 2.319 291 E HA 0.535 4.885 4.350 -0.000 0.000 0.268 291 E C 0.987 177.467 176.600 -0.200 0.000 1.050 291 E CA -0.183 56.162 56.400 -0.090 0.000 0.878 291 E CB 0.574 30.246 29.700 -0.047 0.000 1.066 291 E HN 0.721 nan 8.360 nan 0.000 0.406 292 N N 0.260 118.778 118.700 -0.303 0.000 2.758 292 N HA -0.183 4.556 4.740 -0.000 0.000 0.248 292 N C -1.425 173.278 175.510 -1.344 0.000 1.076 292 N CA 1.171 53.761 53.050 -0.766 0.000 0.696 292 N CB -1.019 37.198 38.487 -0.450 0.000 0.979 292 N HN 0.445 nan 8.380 nan 0.000 0.550 293 S N -2.076 112.966 115.700 -1.097 0.000 2.656 293 S HA 0.780 5.250 4.470 -0.000 0.000 0.273 293 S C -0.879 173.423 174.600 -0.497 0.000 1.168 293 S CA -0.354 57.229 58.200 -1.028 0.000 0.817 293 S CB 2.470 65.107 63.200 -0.938 0.000 1.146 293 S HN 0.508 nan 8.310 nan 0.000 0.475 294 c N 1.558 119.994 118.600 -0.273 0.000 2.698 294 c HA 0.831 5.401 4.570 -0.000 0.000 0.309 294 c C -1.789 172.209 174.090 -0.153 0.000 1.186 294 c CA -0.465 55.784 56.329 -0.133 0.000 1.474 294 c CB 0.664 43.239 42.510 0.109 0.000 2.020 294 c HN 0.957 nan 8.230 nan 0.000 0.474 295 Y N 4.463 124.497 120.300 -0.444 0.000 2.361 295 Y HA 0.739 5.289 4.550 -0.000 0.000 0.337 295 Y C -1.523 174.037 175.900 -0.567 0.000 0.965 295 Y CA -0.920 56.974 58.100 -0.344 0.000 1.091 295 Y CB 0.917 39.255 38.460 -0.204 0.000 1.182 295 Y HN 0.621 nan 8.280 nan 0.000 0.450 296 F N 6.133 125.397 119.950 -1.144 0.000 2.375 296 F HA 0.322 4.849 4.527 0.000 0.000 0.361 296 F C 0.020 175.281 175.800 -0.897 0.000 1.117 296 F CA -1.096 56.316 58.000 -0.980 0.000 1.037 296 F CB 0.570 38.812 39.000 -1.264 0.000 1.192 296 F HN 0.593 nan 8.300 nan 0.000 0.452 297 N N -0.068 118.435 118.700 -0.329 0.000 2.347 297 N HA 0.051 4.791 4.740 -0.000 0.000 0.253 297 N C 1.100 176.606 175.510 -0.007 0.000 1.274 297 N CA 0.025 52.984 53.050 -0.152 0.000 0.941 297 N CB 0.298 38.843 38.487 0.097 0.000 1.200 297 N HN 0.447 nan 8.380 nan 0.000 0.514 298 S N -1.522 114.178 115.700 0.001 0.000 2.488 298 S HA -0.220 4.250 4.470 -0.000 0.000 0.246 298 S C 1.468 176.051 174.600 -0.028 0.000 0.992 298 S CA 1.047 59.245 58.200 -0.002 0.000 0.963 298 S CB -1.094 62.090 63.200 -0.027 0.000 0.754 298 S HN 0.745 nan 8.310 nan 0.000 0.519 299 S N -0.479 115.170 115.700 -0.085 0.000 2.527 299 S HA 0.242 4.712 4.470 -0.000 0.000 0.222 299 S C 1.035 175.461 174.600 -0.290 0.000 0.985 299 S CA -0.191 57.876 58.200 -0.220 0.000 0.921 299 S CB -0.565 62.431 63.200 -0.340 0.000 0.772 299 S HN 0.491 nan 8.310 nan 0.000 0.529 300 F N 1.856 121.830 119.950 0.040 0.000 2.727 300 F HA 0.357 4.884 4.527 -0.000 0.000 0.302 300 F C 0.813 176.749 175.800 0.226 0.000 1.107 300 F CA -0.184 57.883 58.000 0.112 0.000 1.277 300 F CB -0.030 39.012 39.000 0.071 0.000 1.079 300 F HN 0.032 nan 8.300 nan 0.000 0.594 301 T N 0.549 115.294 114.554 0.318 0.000 2.780 301 T HA 0.410 4.760 4.350 -0.000 0.000 0.294 301 T C -0.004 174.837 174.700 0.235 0.000 0.949 301 T CA -0.017 62.272 62.100 0.315 0.000 1.074 301 T CB 1.067 70.067 68.868 0.219 0.000 0.910 301 T HN -0.129 nan 8.240 nan 0.000 0.501 302 S N 2.960 118.834 115.700 0.290 0.000 2.538 302 S HA 0.582 5.052 4.470 -0.000 0.000 0.288 302 S C -0.244 174.395 174.600 0.066 0.000 1.108 302 S CA -0.840 57.471 58.200 0.186 0.000 0.971 302 S CB 0.673 64.002 63.200 0.216 0.000 1.041 302 S HN 0.478 nan 8.310 nan 0.000 0.483 303 I N 2.243 122.747 120.570 -0.110 0.000 2.677 303 I HA 0.305 4.475 4.170 -0.000 0.000 0.305 303 I C 0.524 176.459 176.117 -0.304 0.000 0.988 303 I CA -0.455 60.573 61.300 -0.454 0.000 1.260 303 I CB 0.173 37.553 38.000 -1.034 0.000 1.410 303 I HN 0.930 nan 8.210 nan 0.000 0.523 304 W N 1.958 123.263 121.300 0.008 0.000 4.310 304 W HA -0.208 4.452 4.660 0.000 0.000 0.320 304 W C -0.384 176.125 176.519 -0.015 0.000 1.168 304 W CA 0.010 57.346 57.345 -0.015 0.000 0.757 304 W CB -1.564 27.884 29.460 -0.020 0.000 2.221 304 W HN 0.242 nan 8.180 nan 0.000 1.517 305 I N 0.886 121.520 120.570 0.107 0.000 2.441 305 I HA 0.306 4.476 4.170 -0.000 0.000 0.295 305 I C -1.802 174.344 176.117 0.049 0.000 0.994 305 I CA -2.522 58.812 61.300 0.057 0.000 1.144 305 I CB 1.492 39.533 38.000 0.069 0.000 1.314 305 I HN -0.439 nan 8.210 nan 0.000 0.445 306 P HA 0.271 nan 4.420 nan 0.000 0.276 306 P C -1.311 175.970 177.300 -0.032 0.000 1.253 306 P CA 0.158 63.226 63.100 -0.054 0.000 0.766 306 P CB 0.208 31.813 31.700 -0.158 0.000 0.845 307 Y N 1.695 121.786 120.300 -0.349 0.000 2.509 307 Y HA 0.557 5.107 4.550 -0.000 0.000 0.341 307 Y C 0.181 175.874 175.900 -0.344 0.000 1.038 307 Y CA -0.489 57.367 58.100 -0.407 0.000 1.089 307 Y CB 1.657 39.539 38.460 -0.963 0.000 1.241 307 Y HN 0.342 nan 8.280 nan 0.000 0.468 308 c N 4.064 122.691 118.600 0.044 0.000 2.686 308 c HA 0.762 5.332 4.570 -0.000 0.000 0.318 308 c C -0.852 173.452 174.090 0.356 0.000 1.160 308 c CA -1.029 55.372 56.329 0.120 0.000 1.396 308 c CB 0.271 42.786 42.510 0.009 0.000 1.924 308 c HN 0.684 nan 8.230 nan 0.000 0.471 309 I N 0.294 121.138 120.570 0.458 0.000 2.582 309 I HA 0.697 4.866 4.170 -0.000 0.000 0.292 309 I C -1.022 175.492 176.117 0.663 0.000 1.066 309 I CA -0.588 61.095 61.300 0.637 0.000 1.053 309 I CB 1.725 40.040 38.000 0.525 0.000 1.241 309 I HN 0.465 nan 8.210 nan 0.000 0.421 310 K N 5.496 126.241 120.400 0.575 0.000 2.244 310 K HA 0.596 4.916 4.320 -0.000 0.000 0.260 310 K C -1.357 175.348 176.600 0.175 0.000 0.951 310 K CA -0.635 55.803 56.287 0.252 0.000 0.826 310 K CB 2.048 34.412 32.500 -0.227 0.000 1.108 310 K HN 0.630 nan 8.250 nan 0.000 0.433 311 L N 3.100 124.257 121.223 -0.110 0.000 2.265 311 L HA 0.328 4.668 4.340 -0.000 0.000 0.289 311 L C -0.593 176.116 176.870 -0.269 0.000 1.033 311 L CA -0.258 54.324 54.840 -0.430 0.000 0.814 311 L CB 1.756 43.271 42.059 -0.906 0.000 1.203 311 L HN 0.653 nan 8.230 nan 0.000 0.423 312 T N 2.570 117.014 114.554 -0.183 0.000 2.795 312 T HA 0.328 4.678 4.350 -0.000 0.000 0.282 312 T C 0.061 174.676 174.700 -0.141 0.000 0.980 312 T CA 0.032 62.065 62.100 -0.111 0.000 1.012 312 T CB 1.744 70.649 68.868 0.061 0.000 0.936 312 T HN 0.697 nan 8.240 nan 0.000 0.457 313 S N 1.785 117.410 115.700 -0.126 0.000 3.617 313 S HA 0.294 4.764 4.470 -0.000 0.000 0.220 313 S C 1.736 176.292 174.600 -0.073 0.000 1.040 313 S CA -0.267 57.868 58.200 -0.109 0.000 1.454 313 S CB 0.292 63.428 63.200 -0.108 0.000 1.045 313 S HN 0.850 nan 8.310 nan 0.000 0.658 314 N N 0.318 118.981 118.700 -0.061 0.000 2.207 314 N HA 0.072 4.812 4.740 -0.000 0.000 0.182 314 N C 0.592 176.072 175.510 -0.050 0.000 1.020 314 N CA 1.041 54.063 53.050 -0.047 0.000 0.858 314 N CB -0.378 38.086 38.487 -0.037 0.000 0.991 314 N HN 0.459 nan 8.380 nan 0.000 0.427 315 G N 0.041 108.807 108.800 -0.056 0.000 3.039 315 G HA2 0.553 4.513 3.960 -0.000 0.000 0.329 315 G HA3 0.553 4.513 3.960 -0.000 0.000 0.329 315 G C 0.351 175.207 174.900 -0.073 0.000 1.361 315 G CA 0.036 45.101 45.100 -0.058 0.000 1.088 315 G HN 0.579 nan 8.290 nan 0.000 0.501 316 G N 1.595 110.343 108.800 -0.087 0.000 2.752 316 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.234 316 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.234 316 G C 0.288 175.112 174.900 -0.128 0.000 1.367 316 G CA -0.318 44.716 45.100 -0.111 0.000 0.879 316 G HN 1.039 nan 8.290 nan 0.000 0.563 317 T N -0.101 114.364 114.554 -0.148 0.000 2.902 317 T HA 0.337 4.687 4.350 -0.000 0.000 0.301 317 T C 1.416 176.042 174.700 -0.123 0.000 1.012 317 T CA 0.412 62.418 62.100 -0.156 0.000 1.151 317 T CB 1.723 70.491 68.868 -0.166 0.000 0.946 317 T HN 0.968 nan 8.240 nan 0.000 0.542 318 V N 1.557 121.386 119.914 -0.143 0.000 3.048 318 V HA 0.199 4.319 4.120 -0.000 0.000 0.241 318 V C 0.523 176.547 176.094 -0.117 0.000 1.129 318 V CA 0.779 63.000 62.300 -0.132 0.000 1.128 318 V CB 0.581 32.302 31.823 -0.170 0.000 0.849 318 V HN 0.814 nan 8.190 nan 0.000 0.475 319 D N -0.527 119.784 120.400 -0.150 0.000 2.570 319 D HA 0.509 5.149 4.640 -0.000 0.000 0.244 319 D C -1.348 174.997 176.300 0.075 0.000 1.178 319 D CA -0.234 53.726 54.000 -0.067 0.000 0.881 319 D CB 2.767 43.429 40.800 -0.229 0.000 1.453 319 D HN 0.237 nan 8.370 nan 0.000 0.447 320 E N 1.228 121.577 120.200 0.248 0.000 2.406 320 E HA 0.398 4.748 4.350 -0.000 0.000 0.297 320 E C -1.902 174.906 176.600 0.348 0.000 0.917 320 E CA -0.804 55.789 56.400 0.322 0.000 0.795 320 E CB 1.085 30.888 29.700 0.172 0.000 1.285 320 E HN 0.276 nan 8.360 nan 0.000 0.400 321 K N 2.605 123.239 120.400 0.390 0.000 2.426 321 K HA 0.822 5.142 4.320 -0.000 0.000 0.251 321 K C -1.670 175.099 176.600 0.282 0.000 0.941 321 K CA -0.501 55.956 56.287 0.284 0.000 0.808 321 K CB 1.719 34.345 32.500 0.210 0.000 1.265 321 K HN 0.499 nan 8.250 nan 0.000 0.432 322 c N 3.115 121.871 118.600 0.259 0.000 2.626 322 c HA 0.896 5.466 4.570 -0.000 0.000 0.310 322 c C -1.100 173.149 174.090 0.265 0.000 1.191 322 c CA -0.461 55.981 56.329 0.187 0.000 1.517 322 c CB -0.201 42.391 42.510 0.138 0.000 2.102 322 c HN 0.933 nan 8.230 nan 0.000 0.479 323 F N -0.009 119.971 119.950 0.051 0.000 3.397 323 F HA 0.794 5.320 4.527 -0.000 0.000 0.327 323 F C -0.742 175.044 175.800 -0.022 0.000 1.143 323 F CA -0.730 57.252 58.000 -0.029 0.000 0.864 323 F CB 0.629 39.543 39.000 -0.144 0.000 1.530 323 F HN 0.521 nan 8.300 nan 0.000 0.498 324 S N -0.517 115.249 115.700 0.110 0.000 2.540 324 S HA 0.520 4.990 4.470 -0.000 0.000 0.275 324 S C -0.099 174.499 174.600 -0.004 0.000 1.123 324 S CA -0.287 57.900 58.200 -0.021 0.000 0.907 324 S CB 1.399 64.606 63.200 0.010 0.000 1.081 324 S HN 0.960 nan 8.310 nan 0.000 0.476 325 V N 1.379 121.158 119.914 -0.225 0.000 2.313 325 V HA -0.252 3.868 4.120 -0.000 0.000 0.253 325 V C 2.243 178.182 176.094 -0.259 0.000 1.070 325 V CA 2.495 64.597 62.300 -0.330 0.000 1.057 325 V CB -0.912 30.673 31.823 -0.398 0.000 0.653 325 V HN 0.935 nan 8.190 nan 0.000 0.450 326 D N -0.180 120.075 120.400 -0.240 0.000 2.149 326 D HA -0.171 4.469 4.640 -0.000 0.000 0.198 326 D C 2.251 178.457 176.300 -0.157 0.000 0.990 326 D CA 1.439 55.315 54.000 -0.207 0.000 0.839 326 D CB -0.201 40.494 40.800 -0.175 0.000 0.948 326 D HN 0.669 nan 8.370 nan 0.000 0.460 327 E N 0.223 120.350 120.200 -0.120 0.000 2.153 327 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 327 E C 1.907 178.400 176.600 -0.177 0.000 0.988 327 E CA 0.639 56.972 56.400 -0.113 0.000 0.811 327 E CB -0.201 29.464 29.700 -0.058 0.000 0.746 327 E HN 0.497 nan 8.360 nan 0.000 0.466 328 I N -1.379 119.041 120.570 -0.251 0.000 3.858 328 I HA 0.178 4.348 4.170 -0.000 0.000 0.325 328 I C -0.141 175.837 176.117 -0.232 0.000 1.403 328 I CA -0.422 60.691 61.300 -0.311 0.000 1.169 328 I CB 0.399 38.066 38.000 -0.556 0.000 1.077 328 I HN -0.263 nan 8.210 nan 0.000 0.403 329 V N 2.329 122.129 119.914 -0.189 0.000 2.432 329 V HA 0.244 4.364 4.120 -0.000 0.000 0.271 329 V C 0.037 176.056 176.094 -0.125 0.000 1.046 329 V CA 0.083 62.295 62.300 -0.146 0.000 0.945 329 V CB 0.920 32.651 31.823 -0.153 0.000 0.992 329 V HN 0.489 nan 8.190 nan 0.000 0.471 330 Q N 6.501 126.246 119.800 -0.091 0.000 2.533 330 Q HA 0.314 4.654 4.340 -0.000 0.000 0.251 330 Q C -2.605 173.368 176.000 -0.044 0.000 0.966 330 Q CA -1.699 54.059 55.803 -0.076 0.000 0.714 330 Q CB 2.778 31.471 28.738 -0.075 0.000 1.284 330 Q HN 0.515 nan 8.270 nan 0.000 0.478 331 P HA -0.053 nan 4.420 nan 0.000 0.269 331 P C -0.373 176.932 177.300 0.008 0.000 1.215 331 P CA -0.077 63.018 63.100 -0.007 0.000 0.780 331 P CB 0.957 32.649 31.700 -0.013 0.000 0.898 332 D N 1.919 122.338 120.400 0.032 0.000 2.361 332 D HA 0.173 4.813 4.640 -0.000 0.000 0.239 332 D C -1.966 174.361 176.300 0.044 0.000 1.200 332 D CA -0.974 53.047 54.000 0.035 0.000 0.915 332 D CB -0.586 40.245 40.800 0.050 0.000 1.170 332 D HN 0.262 nan 8.370 nan 0.000 0.444 333 P HA 0.220 nan 4.420 nan 0.000 0.275 333 P C -2.499 174.840 177.300 0.066 0.000 1.228 333 P CA -1.176 61.943 63.100 0.031 0.000 0.786 333 P CB -0.040 31.668 31.700 0.014 0.000 0.927 334 P HA 0.184 nan 4.420 nan 0.000 0.274 334 P C -0.243 177.104 177.300 0.078 0.000 1.237 334 P CA 0.066 63.231 63.100 0.108 0.000 0.793 334 P CB 0.595 32.312 31.700 0.029 0.000 0.977 335 I N -3.468 117.176 120.570 0.123 0.000 3.436 335 I HA 0.744 4.914 4.170 -0.000 0.000 0.296 335 I C 0.252 176.448 176.117 0.132 0.000 1.143 335 I CA -1.641 59.721 61.300 0.104 0.000 1.009 335 I CB 0.711 38.764 38.000 0.088 0.000 1.301 335 I HN 0.415 nan 8.210 nan 0.000 0.503 336 A N 1.681 124.563 122.820 0.104 0.000 2.704 336 A HA -0.120 4.200 4.320 -0.000 0.000 0.299 336 A C 0.196 177.864 177.584 0.140 0.000 1.507 336 A CA 0.284 52.383 52.037 0.103 0.000 0.776 336 A CB -2.153 16.896 19.000 0.082 0.000 1.027 336 A HN 0.544 nan 8.150 nan 0.000 0.475 337 L N 0.068 121.382 121.223 0.152 0.000 2.513 337 L HA 0.233 4.573 4.340 -0.000 0.000 0.272 337 L C 0.505 177.483 176.870 0.181 0.000 1.187 337 L CA 1.049 56.004 54.840 0.192 0.000 0.895 337 L CB 0.337 42.472 42.059 0.127 0.000 1.147 337 L HN 0.744 nan 8.230 nan 0.000 0.483 338 N N 4.543 123.366 118.700 0.205 0.000 2.431 338 N HA 0.327 5.067 4.740 -0.000 0.000 0.275 338 N C -1.009 174.643 175.510 0.236 0.000 1.091 338 N CA -0.645 52.519 53.050 0.190 0.000 0.922 338 N CB 1.639 40.174 38.487 0.081 0.000 1.666 338 N HN 0.460 nan 8.380 nan 0.000 0.484 339 W N 2.012 123.334 121.300 0.038 0.000 2.497 339 W HA 0.786 5.446 4.660 -0.000 0.000 0.359 339 W C -1.303 175.217 176.519 0.002 0.000 1.131 339 W CA -0.678 56.677 57.345 0.016 0.000 1.280 339 W CB 0.294 29.763 29.460 0.015 0.000 1.319 339 W HN 0.334 nan 8.180 nan 0.000 0.626 340 T N 3.068 117.724 114.554 0.170 0.000 2.916 340 T HA 0.329 4.679 4.350 -0.000 0.000 0.298 340 T C -0.461 174.330 174.700 0.151 0.000 1.031 340 T CA -0.665 61.414 62.100 -0.036 0.000 0.993 340 T CB 1.737 70.590 68.868 -0.026 0.000 1.045 340 T HN 0.380 nan 8.240 nan 0.000 0.454 341 L N 4.874 126.120 121.223 0.039 0.000 2.397 341 L HA 0.385 4.725 4.340 -0.000 0.000 0.271 341 L C 0.355 177.284 176.870 0.098 0.000 1.148 341 L CA -0.134 54.821 54.840 0.192 0.000 0.825 341 L CB 0.737 42.876 42.059 0.134 0.000 1.117 341 L HN 0.708 nan 8.230 nan 0.000 0.456 342 L N 3.090 124.376 121.223 0.105 0.000 2.546 342 L HA 0.159 4.499 4.340 -0.000 0.000 0.185 342 L C -0.082 176.828 176.870 0.067 0.000 1.247 342 L CA 0.138 55.017 54.840 0.065 0.000 0.848 342 L CB 0.171 42.265 42.059 0.058 0.000 1.133 342 L HN 0.751 nan 8.230 nan 0.000 0.504 343 N N -1.809 116.938 118.700 0.079 0.000 2.494 343 N HA 0.472 5.212 4.740 -0.000 0.000 0.270 343 N C -1.348 174.211 175.510 0.082 0.000 1.285 343 N CA -0.684 52.410 53.050 0.072 0.000 0.812 343 N CB 2.015 40.537 38.487 0.059 0.000 1.557 343 N HN -0.170 nan 8.380 nan 0.000 0.487 344 V N 0.324 120.283 119.914 0.074 0.000 2.513 344 V HA 0.628 4.747 4.120 -0.000 0.000 0.299 344 V C 0.482 176.618 176.094 0.070 0.000 1.035 344 V CA -0.911 61.437 62.300 0.080 0.000 0.889 344 V CB 1.167 33.035 31.823 0.076 0.000 0.988 344 V HN 0.913 nan 8.190 nan 0.000 0.440 345 S N 3.591 119.341 115.700 0.084 0.000 2.600 345 S HA 0.249 4.719 4.470 -0.000 0.000 0.265 345 S C 0.661 175.298 174.600 0.062 0.000 1.325 345 S CA -0.323 57.921 58.200 0.073 0.000 1.002 345 S CB 0.712 63.974 63.200 0.102 0.000 0.921 345 S HN 0.503 nan 8.310 nan 0.000 0.554 346 L N 2.884 124.136 121.223 0.049 0.000 2.599 346 L HA 0.118 4.457 4.340 -0.000 0.000 0.230 346 L C 2.584 179.479 176.870 0.041 0.000 1.141 346 L CA 1.663 56.527 54.840 0.040 0.000 0.877 346 L CB -1.365 40.712 42.059 0.030 0.000 1.009 346 L HN 1.040 nan 8.230 nan 0.000 0.447 347 T N -4.688 109.898 114.554 0.054 0.000 3.067 347 T HA 0.133 4.483 4.350 -0.000 0.000 0.261 347 T C 1.560 176.284 174.700 0.040 0.000 1.110 347 T CA 0.589 62.719 62.100 0.050 0.000 1.113 347 T CB -0.125 68.785 68.868 0.071 0.000 0.917 347 T HN 0.369 nan 8.240 nan 0.000 0.499 348 G N 1.123 109.952 108.800 0.047 0.000 2.160 348 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.251 348 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.251 348 G C 0.636 175.545 174.900 0.016 0.000 1.008 348 G CA 0.498 45.620 45.100 0.036 0.000 0.724 348 G HN 0.600 nan 8.290 nan 0.000 0.514 349 I N -0.966 119.608 120.570 0.006 0.000 3.039 349 I HA 0.223 4.393 4.170 -0.000 0.000 0.270 349 I C 1.134 177.144 176.117 -0.178 0.000 1.150 349 I CA 0.293 61.524 61.300 -0.114 0.000 1.448 349 I CB -0.039 37.843 38.000 -0.196 0.000 1.197 349 I HN 0.167 nan 8.210 nan 0.000 0.450 350 H N 0.773 119.867 119.070 0.040 0.000 2.670 350 H HA 0.769 5.325 4.556 0.000 0.000 0.361 350 H C -0.826 174.525 175.328 0.038 0.000 1.169 350 H CA -0.576 55.496 56.048 0.039 0.000 1.198 350 H CB 2.423 32.206 29.762 0.035 0.000 1.700 350 H HN 0.159 nan 8.280 nan 0.000 0.542 351 A N 1.531 124.458 122.820 0.177 0.000 2.606 351 A HA 0.453 4.773 4.320 -0.000 0.000 0.293 351 A C -1.505 176.115 177.584 0.061 0.000 1.082 351 A CA -0.842 51.258 52.037 0.106 0.000 0.685 351 A CB 1.843 20.895 19.000 0.087 0.000 1.284 351 A HN 0.606 nan 8.150 nan 0.000 0.408 352 D N 0.743 121.184 120.400 0.069 0.000 2.362 352 D HA 0.666 5.306 4.640 -0.000 0.000 0.247 352 D C -0.416 175.897 176.300 0.022 0.000 1.050 352 D CA 0.193 54.217 54.000 0.040 0.000 0.839 352 D CB 1.800 42.678 40.800 0.129 0.000 1.283 352 D HN 0.737 nan 8.370 nan 0.000 0.477 353 I N -1.434 119.101 120.570 -0.059 0.000 2.828 353 I HA 0.630 4.800 4.170 -0.000 0.000 0.302 353 I C -1.140 174.954 176.117 -0.039 0.000 1.101 353 I CA -1.159 60.165 61.300 0.039 0.000 1.031 353 I CB 2.315 40.360 38.000 0.074 0.000 1.231 353 I HN -0.034 nan 8.210 nan 0.000 0.427 354 Q N 3.820 123.647 119.800 0.045 0.000 2.347 354 Q HA 0.562 4.902 4.340 -0.000 0.000 0.262 354 Q C -1.755 174.284 176.000 0.064 0.000 0.980 354 Q CA -0.518 55.281 55.803 -0.007 0.000 0.867 354 Q CB 1.753 30.483 28.738 -0.014 0.000 1.242 354 Q HN 0.677 nan 8.270 nan 0.000 0.453 355 V N 3.560 123.509 119.914 0.059 0.000 2.439 355 V HA 0.934 5.054 4.120 -0.000 0.000 0.282 355 V C 0.218 176.382 176.094 0.118 0.000 1.039 355 V CA 0.057 62.462 62.300 0.176 0.000 0.913 355 V CB 1.075 33.041 31.823 0.238 0.000 0.983 355 V HN 0.839 nan 8.190 nan 0.000 0.460 356 R N 3.122 123.684 120.500 0.103 0.000 2.795 356 R HA 0.904 5.244 4.340 -0.000 0.000 0.275 356 R C -1.319 175.012 176.300 0.052 0.000 0.981 356 R CA -0.415 55.580 56.100 -0.175 0.000 0.917 356 R CB 1.790 31.989 30.300 -0.168 0.000 1.202 356 R HN 1.165 nan 8.270 nan 0.000 0.469 357 W N -0.799 120.445 121.300 -0.093 0.000 2.959 357 W HA 0.680 5.340 4.660 -0.000 0.000 0.358 357 W C -0.542 175.910 176.519 -0.111 0.000 1.228 357 W CA -0.794 56.493 57.345 -0.096 0.000 1.183 357 W CB 0.898 30.280 29.460 -0.131 0.000 1.467 357 W HN 0.951 nan 8.180 nan 0.000 0.578 358 E N 1.347 121.649 120.200 0.170 0.000 2.222 358 E HA 0.702 5.052 4.350 -0.000 0.000 0.267 358 E C -0.573 176.154 176.600 0.211 0.000 0.963 358 E CA -0.973 55.486 56.400 0.099 0.000 0.837 358 E CB 1.911 31.661 29.700 0.084 0.000 1.183 358 E HN 0.749 nan 8.360 nan 0.000 0.403 359 A N 3.544 126.475 122.820 0.185 0.000 2.340 359 A HA 0.446 4.766 4.320 -0.000 0.000 0.268 359 A C -2.328 175.379 177.584 0.206 0.000 1.100 359 A CA -1.456 50.748 52.037 0.279 0.000 0.803 359 A CB 0.047 19.212 19.000 0.276 0.000 1.043 359 A HN 0.506 nan 8.150 nan 0.000 0.488 360 P HA -0.016 nan 4.420 nan 0.000 0.263 360 P C 0.581 177.952 177.300 0.117 0.000 1.175 360 P CA 0.140 63.325 63.100 0.142 0.000 0.761 360 P CB 0.379 32.157 31.700 0.129 0.000 0.794 361 R N 2.923 123.479 120.500 0.093 0.000 2.120 361 R HA -0.126 4.214 4.340 -0.000 0.000 0.234 361 R C 1.084 177.430 176.300 0.076 0.000 1.123 361 R CA 1.459 57.606 56.100 0.078 0.000 0.975 361 R CB -0.764 29.575 30.300 0.064 0.000 0.866 361 R HN 0.578 nan 8.270 nan 0.000 0.446 362 N N 1.052 119.798 118.700 0.078 0.000 2.398 362 N HA 0.020 4.760 4.740 -0.000 0.000 0.188 362 N C -0.048 175.517 175.510 0.092 0.000 1.122 362 N CA 0.285 53.382 53.050 0.078 0.000 0.866 362 N CB 0.245 38.777 38.487 0.075 0.000 0.970 362 N HN 0.062 nan 8.380 nan 0.000 0.462 363 A N 0.537 123.417 122.820 0.100 0.000 2.252 363 A HA 0.227 4.547 4.320 -0.000 0.000 0.309 363 A C -0.473 177.185 177.584 0.124 0.000 1.285 363 A CA -0.570 51.535 52.037 0.113 0.000 0.900 363 A CB 0.240 19.299 19.000 0.099 0.000 1.157 363 A HN 0.092 nan 8.150 nan 0.000 0.536 364 D N 3.511 124.007 120.400 0.159 0.000 2.545 364 D HA 0.048 4.688 4.640 -0.000 0.000 0.227 364 D C 1.219 177.619 176.300 0.167 0.000 1.150 364 D CA -0.071 54.024 54.000 0.159 0.000 1.046 364 D CB -0.149 40.757 40.800 0.178 0.000 1.098 364 D HN 0.536 nan 8.370 nan 0.000 0.502 365 I N -0.098 120.546 120.570 0.123 0.000 2.852 365 I HA -0.089 4.081 4.170 -0.000 0.000 0.264 365 I C 1.316 177.490 176.117 0.095 0.000 1.179 365 I CA 0.221 61.584 61.300 0.105 0.000 1.480 365 I CB -0.122 37.938 38.000 0.100 0.000 1.111 365 I HN 0.091 nan 8.210 nan 0.000 0.441 366 Q N 1.907 121.760 119.800 0.088 0.000 2.226 366 Q HA -0.052 4.288 4.340 -0.000 0.000 0.204 366 Q C 1.652 177.694 176.000 0.070 0.000 0.975 366 Q CA 1.260 57.105 55.803 0.070 0.000 0.866 366 Q CB -0.319 28.455 28.738 0.060 0.000 0.915 366 Q HN 0.476 nan 8.270 nan 0.000 0.440 367 K N -0.699 119.755 120.400 0.090 0.000 2.374 367 K HA 0.215 4.535 4.320 -0.000 0.000 0.202 367 K C 0.497 177.174 176.600 0.129 0.000 1.040 367 K CA 0.491 56.834 56.287 0.093 0.000 1.085 367 K CB 1.163 33.714 32.500 0.084 0.000 0.873 367 K HN 0.385 nan 8.250 nan 0.000 0.539 368 G N 1.302 110.186 108.800 0.140 0.000 2.136 368 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.242 368 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.242 368 G C 0.349 175.380 174.900 0.219 0.000 0.989 368 G CA 0.283 45.470 45.100 0.145 0.000 0.682 368 G HN 0.577 nan 8.290 nan 0.000 0.522 369 W N -0.055 121.267 121.300 0.037 0.000 2.584 369 W HA 0.447 5.107 4.660 -0.000 0.000 0.264 369 W C 0.558 177.095 176.519 0.029 0.000 1.264 369 W CA 0.589 57.957 57.345 0.040 0.000 1.306 369 W CB 0.117 29.591 29.460 0.025 0.000 1.110 369 W HN 0.227 nan 8.180 nan 0.000 0.606 370 M N 1.134 120.782 119.600 0.080 0.000 2.326 370 M HA 0.214 4.694 4.480 -0.000 0.000 0.292 370 M C -1.376 174.913 176.300 -0.018 0.000 1.081 370 M CA -0.508 54.764 55.300 -0.047 0.000 0.919 370 M CB 2.608 35.218 32.600 0.017 0.000 1.634 370 M HN -0.484 nan 8.290 nan 0.000 0.451 371 V N 4.897 124.771 119.914 -0.067 0.000 2.313 371 V HA 0.362 4.482 4.120 -0.000 0.000 0.278 371 V C -0.545 175.491 176.094 -0.096 0.000 1.017 371 V CA -0.713 61.556 62.300 -0.051 0.000 0.823 371 V CB 1.309 33.101 31.823 -0.052 0.000 1.010 371 V HN 0.578 nan 8.190 nan 0.000 0.443 372 L N 4.418 125.575 121.223 -0.110 0.000 2.350 372 L HA 0.557 4.897 4.340 -0.000 0.000 0.275 372 L C 0.199 176.822 176.870 -0.412 0.000 1.099 372 L CA 0.209 54.889 54.840 -0.267 0.000 0.808 372 L CB 1.337 43.226 42.059 -0.283 0.000 1.149 372 L HN 0.815 nan 8.230 nan 0.000 0.442 373 E N 2.355 122.263 120.200 -0.487 0.000 2.248 373 E HA 0.481 4.831 4.350 -0.000 0.000 0.267 373 E C -1.836 174.554 176.600 -0.350 0.000 0.877 373 E CA -0.541 55.661 56.400 -0.330 0.000 0.759 373 E CB 1.370 30.993 29.700 -0.129 0.000 1.182 373 E HN 0.428 nan 8.360 nan 0.000 0.418 374 Y N 1.021 121.454 120.300 0.222 0.000 2.524 374 Y HA 0.378 4.928 4.550 -0.000 0.000 0.344 374 Y C -0.197 175.767 175.900 0.107 0.000 1.012 374 Y CA -1.039 57.166 58.100 0.175 0.000 1.068 374 Y CB 1.894 40.455 38.460 0.168 0.000 1.249 374 Y HN 0.528 nan 8.280 nan 0.000 0.468 375 E N 3.198 123.445 120.200 0.078 0.000 2.210 375 E HA 0.567 4.917 4.350 -0.000 0.000 0.266 375 E C -1.990 174.527 176.600 -0.137 0.000 0.883 375 E CA -0.863 55.504 56.400 -0.055 0.000 0.761 375 E CB 1.756 31.270 29.700 -0.310 0.000 1.156 375 E HN 0.757 nan 8.360 nan 0.000 0.412 376 L N 3.844 125.018 121.223 -0.083 0.000 2.346 376 L HA 0.491 4.831 4.340 -0.000 0.000 0.276 376 L C -1.239 175.634 176.870 0.005 0.000 1.006 376 L CA -0.349 54.413 54.840 -0.129 0.000 0.817 376 L CB 1.391 43.370 42.059 -0.133 0.000 1.272 376 L HN 0.655 nan 8.230 nan 0.000 0.421 377 Q N 4.378 124.161 119.800 -0.029 0.000 2.387 377 Q HA 0.500 4.840 4.340 -0.000 0.000 0.273 377 Q C -1.804 174.380 176.000 0.307 0.000 1.089 377 Q CA -0.757 55.096 55.803 0.084 0.000 0.824 377 Q CB 2.731 31.371 28.738 -0.163 0.000 1.367 377 Q HN 0.670 nan 8.270 nan 0.000 0.443 378 Y N -1.382 119.095 120.300 0.296 0.000 2.597 378 Y HA 0.758 5.308 4.550 -0.000 0.000 0.340 378 Y C -1.491 174.520 175.900 0.186 0.000 1.097 378 Y CA -1.120 57.138 58.100 0.263 0.000 1.037 378 Y CB 1.846 40.351 38.460 0.075 0.000 1.305 378 Y HN 0.671 nan 8.280 nan 0.000 0.463 379 K N 1.415 121.804 120.400 -0.018 0.000 2.622 379 K HA 0.194 4.514 4.320 -0.000 0.000 0.273 379 K C -1.654 174.848 176.600 -0.163 0.000 0.957 379 K CA -0.733 55.400 56.287 -0.256 0.000 0.861 379 K CB 2.219 34.291 32.500 -0.713 0.000 1.405 379 K HN 0.896 nan 8.250 nan 0.000 0.406 380 E N 2.338 122.372 120.200 -0.278 0.000 2.452 380 E HA -0.041 4.309 4.350 -0.000 0.000 0.261 380 E C 0.889 177.231 176.600 -0.431 0.000 0.987 380 E CA 0.314 56.319 56.400 -0.658 0.000 0.926 380 E CB 1.289 30.652 29.700 -0.561 0.000 0.934 380 E HN 0.513 nan 8.360 nan 0.000 0.452 381 V N 4.758 124.460 119.914 -0.353 0.000 2.370 381 V HA -0.340 3.780 4.120 -0.000 0.000 0.252 381 V C 1.074 177.047 176.094 -0.203 0.000 1.068 381 V CA 2.639 64.820 62.300 -0.198 0.000 1.061 381 V CB -0.386 31.390 31.823 -0.077 0.000 0.656 381 V HN 0.597 nan 8.190 nan 0.000 0.455 382 N N -0.673 117.900 118.700 -0.213 0.000 2.313 382 N HA 0.080 4.819 4.740 -0.000 0.000 0.207 382 N C 0.053 175.449 175.510 -0.189 0.000 1.141 382 N CA -0.026 52.921 53.050 -0.171 0.000 0.830 382 N CB 0.192 38.596 38.487 -0.139 0.000 1.008 382 N HN 0.451 nan 8.380 nan 0.000 0.481 383 E N -0.372 119.673 120.200 -0.258 0.000 2.280 383 E HA 0.239 4.589 4.350 -0.000 0.000 0.264 383 E C 0.889 177.322 176.600 -0.278 0.000 1.064 383 E CA -0.044 56.202 56.400 -0.258 0.000 0.900 383 E CB 0.954 30.469 29.700 -0.309 0.000 1.123 383 E HN 0.172 nan 8.360 nan 0.000 0.418 384 T N -1.387 113.040 114.554 -0.211 0.000 3.018 384 T HA 0.054 4.404 4.350 -0.000 0.000 0.246 384 T C 0.256 174.863 174.700 -0.154 0.000 1.026 384 T CA -0.037 61.967 62.100 -0.161 0.000 1.081 384 T CB 0.104 68.924 68.868 -0.081 0.000 0.970 384 T HN 0.138 nan 8.240 nan 0.000 0.475 385 K N 0.715 121.024 120.400 -0.153 0.000 2.143 385 K HA 0.535 4.855 4.320 -0.000 0.000 0.272 385 K C -1.385 175.124 176.600 -0.151 0.000 1.001 385 K CA -0.866 55.377 56.287 -0.073 0.000 0.915 385 K CB 0.568 33.040 32.500 -0.047 0.000 1.047 385 K HN 0.285 nan 8.250 nan 0.000 0.458 386 W N 1.393 122.617 121.300 -0.127 0.000 2.512 386 W HA 0.400 5.060 4.660 -0.000 0.000 0.335 386 W C -0.133 176.270 176.519 -0.193 0.000 1.088 386 W CA -0.673 56.564 57.345 -0.180 0.000 1.236 386 W CB 1.534 30.885 29.460 -0.181 0.000 1.307 386 W HN 0.317 nan 8.180 nan 0.000 0.567 387 K N 3.224 123.594 120.400 -0.049 0.000 2.263 387 K HA 0.423 4.743 4.320 -0.000 0.000 0.272 387 K C -0.705 175.882 176.600 -0.022 0.000 1.033 387 K CA -0.613 55.585 56.287 -0.147 0.000 0.884 387 K CB 0.942 33.161 32.500 -0.467 0.000 1.107 387 K HN 0.252 nan 8.250 nan 0.000 0.460 388 M N 3.570 123.199 119.600 0.049 0.000 2.157 388 M HA 0.321 4.801 4.480 -0.000 0.000 0.354 388 M C -0.002 176.365 176.300 0.111 0.000 1.170 388 M CA -0.107 55.239 55.300 0.076 0.000 1.060 388 M CB 1.117 33.748 32.600 0.050 0.000 1.615 388 M HN 0.317 nan 8.290 nan 0.000 0.460 389 M N 1.252 120.932 119.600 0.133 0.000 2.247 389 M HA 0.201 4.681 4.480 -0.000 0.000 0.326 389 M C -0.215 176.157 176.300 0.119 0.000 1.134 389 M CA -0.213 55.173 55.300 0.143 0.000 1.136 389 M CB 0.609 33.300 32.600 0.152 0.000 1.454 389 M HN 0.573 nan 8.290 nan 0.000 0.467 390 D N 2.340 122.813 120.400 0.121 0.000 2.350 390 D HA 0.265 4.905 4.640 -0.000 0.000 0.249 390 D C -2.134 174.249 176.300 0.138 0.000 1.119 390 D CA -0.920 53.150 54.000 0.116 0.000 0.886 390 D CB 0.505 41.366 40.800 0.102 0.000 1.195 390 D HN 0.187 nan 8.370 nan 0.000 0.437 391 P HA 0.022 nan 4.420 nan 0.000 0.261 391 P C -0.414 176.990 177.300 0.172 0.000 1.183 391 P CA 0.094 63.303 63.100 0.182 0.000 0.761 391 P CB 0.335 32.141 31.700 0.176 0.000 0.785 392 I N 0.302 121.015 120.570 0.237 0.000 3.100 392 I HA 0.425 4.595 4.170 -0.000 0.000 0.312 392 I C 0.603 176.881 176.117 0.268 0.000 1.063 392 I CA -0.618 60.821 61.300 0.231 0.000 1.031 392 I CB 0.868 39.025 38.000 0.261 0.000 1.243 392 I HN 0.027 nan 8.210 nan 0.000 0.483 393 L N 0.358 121.710 121.223 0.215 0.000 2.701 393 L HA 0.254 4.594 4.340 -0.000 0.000 0.238 393 L C 0.738 177.771 176.870 0.271 0.000 1.106 393 L CA 0.431 55.390 54.840 0.197 0.000 0.898 393 L CB -0.015 42.104 42.059 0.099 0.000 1.188 393 L HN 0.891 nan 8.230 nan 0.000 0.508 394 T N -2.911 111.775 114.554 0.220 0.000 2.849 394 T HA 0.217 4.567 4.350 -0.000 0.000 0.284 394 T C 0.993 175.675 174.700 -0.029 0.000 1.004 394 T CA 0.028 62.177 62.100 0.081 0.000 1.021 394 T CB 0.930 69.789 68.868 -0.014 0.000 1.013 394 T HN 0.193 nan 8.240 nan 0.000 0.527 395 T N -2.292 112.034 114.554 -0.381 0.000 3.258 395 T HA 0.466 4.816 4.350 -0.000 0.000 0.263 395 T C 0.109 173.880 174.700 -1.548 0.000 0.983 395 T CA -0.603 60.820 62.100 -1.127 0.000 0.907 395 T CB -0.350 68.056 68.868 -0.770 0.000 1.096 395 T HN 0.570 nan 8.240 nan 0.000 0.556 396 S N -0.102 114.954 115.700 -1.073 0.000 2.537 396 S HA 0.691 5.161 4.470 -0.000 0.000 0.271 396 S C -1.834 172.565 174.600 -0.335 0.000 1.148 396 S CA -0.517 57.247 58.200 -0.727 0.000 0.868 396 S CB 1.994 64.953 63.200 -0.401 0.000 1.115 396 S HN 0.583 nan 8.310 nan 0.000 0.461 397 V N 4.817 124.635 119.914 -0.161 0.000 3.023 397 V HA 0.713 4.833 4.120 -0.000 0.000 0.294 397 V C -2.850 173.190 176.094 -0.089 0.000 1.324 397 V CA -1.800 60.474 62.300 -0.043 0.000 0.979 397 V CB 2.730 34.618 31.823 0.108 0.000 1.093 397 V HN 0.746 nan 8.190 nan 0.000 0.434 398 P HA 0.500 nan 4.420 nan 0.000 0.281 398 P C -1.409 175.585 177.300 -0.509 0.000 1.249 398 P CA -0.332 62.552 63.100 -0.360 0.000 0.810 398 P CB 1.482 32.886 31.700 -0.492 0.000 1.008 399 V N 2.683 122.266 119.914 -0.551 0.000 2.443 399 V HA 0.321 4.441 4.120 -0.000 0.000 0.293 399 V C -0.583 175.192 176.094 -0.531 0.000 1.021 399 V CA -0.507 61.447 62.300 -0.578 0.000 0.848 399 V CB 0.435 31.903 31.823 -0.590 0.000 0.998 399 V HN 0.391 nan 8.190 nan 0.000 0.424 400 Y N 1.205 121.388 120.300 -0.196 0.000 2.432 400 Y HA 0.449 4.999 4.550 0.000 0.000 0.322 400 Y C 1.435 177.259 175.900 -0.126 0.000 1.246 400 Y CA -0.746 57.275 58.100 -0.133 0.000 1.268 400 Y CB 1.112 39.523 38.460 -0.081 0.000 1.276 400 Y HN 0.722 nan 8.280 nan 0.000 0.499 401 S N -0.083 115.700 115.700 0.138 0.000 3.559 401 S HA -0.188 4.282 4.470 -0.000 0.000 0.369 401 S C -0.353 174.344 174.600 0.161 0.000 0.987 401 S CA 0.072 58.337 58.200 0.108 0.000 1.187 401 S CB -2.214 60.995 63.200 0.014 0.000 0.914 401 S HN 0.461 nan 8.310 nan 0.000 0.480 402 L N 0.587 121.810 121.223 -0.000 0.000 2.417 402 L HA 0.273 4.613 4.340 -0.000 0.000 0.268 402 L C 0.909 177.829 176.870 0.084 0.000 1.158 402 L CA -0.322 54.425 54.840 -0.156 0.000 0.819 402 L CB 0.323 42.081 42.059 -0.502 0.000 1.112 402 L HN 0.056 nan 8.230 nan 0.000 0.458 403 K N 2.123 122.646 120.400 0.206 0.000 2.284 403 K HA 0.063 4.383 4.320 -0.000 0.000 0.287 403 K C 0.799 177.490 176.600 0.152 0.000 1.081 403 K CA -0.108 56.250 56.287 0.119 0.000 0.910 403 K CB 1.641 34.206 32.500 0.110 0.000 1.088 403 K HN 0.440 nan 8.250 nan 0.000 0.478 404 V N 2.559 122.513 119.914 0.066 0.000 2.688 404 V HA -0.277 3.843 4.120 -0.000 0.000 0.256 404 V C 1.514 177.644 176.094 0.060 0.000 1.084 404 V CA 2.731 65.073 62.300 0.070 0.000 1.103 404 V CB -0.375 31.480 31.823 0.052 0.000 0.688 404 V HN 0.841 nan 8.190 nan 0.000 0.480 405 D N -1.311 119.109 120.400 0.033 0.000 2.347 405 D HA -0.013 4.627 4.640 -0.000 0.000 0.213 405 D C 1.008 177.305 176.300 -0.004 0.000 0.985 405 D CA 0.445 54.451 54.000 0.010 0.000 0.879 405 D CB 0.013 40.806 40.800 -0.012 0.000 0.919 405 D HN 0.374 nan 8.370 nan 0.000 0.526 406 K N 0.187 120.593 120.400 0.011 0.000 2.132 406 K HA 0.330 4.650 4.320 -0.000 0.000 0.241 406 K C -0.351 176.195 176.600 -0.090 0.000 1.000 406 K CA -0.641 55.584 56.287 -0.103 0.000 0.911 406 K CB 1.695 34.047 32.500 -0.247 0.000 1.093 406 K HN 0.157 nan 8.250 nan 0.000 0.460 407 E N 0.966 121.031 120.200 -0.225 0.000 2.195 407 E HA 0.309 4.659 4.350 -0.000 0.000 0.271 407 E C -1.350 175.087 176.600 -0.271 0.000 0.923 407 E CA -0.491 55.846 56.400 -0.106 0.000 0.790 407 E CB 0.995 30.663 29.700 -0.052 0.000 1.155 407 E HN 0.357 nan 8.360 nan 0.000 0.402 408 Y N 0.627 120.902 120.300 -0.042 0.000 2.633 408 Y HA 0.319 4.869 4.550 0.000 0.000 0.339 408 Y C -0.318 175.551 175.900 -0.051 0.000 1.045 408 Y CA -0.718 57.349 58.100 -0.055 0.000 1.098 408 Y CB 1.989 40.410 38.460 -0.065 0.000 1.296 408 Y HN 0.495 nan 8.280 nan 0.000 0.494 409 E N -0.162 120.070 120.200 0.053 0.000 2.340 409 E HA 0.757 5.107 4.350 -0.000 0.000 0.273 409 E C -2.091 174.547 176.600 0.063 0.000 0.891 409 E CA -1.014 55.301 56.400 -0.141 0.000 0.757 409 E CB 2.553 31.996 29.700 -0.429 0.000 1.231 409 E HN 0.270 nan 8.360 nan 0.000 0.439 410 V N 1.751 121.690 119.914 0.042 0.000 2.735 410 V HA 0.607 4.727 4.120 -0.000 0.000 0.310 410 V C -0.699 175.382 176.094 -0.022 0.000 1.061 410 V CA -0.802 61.572 62.300 0.122 0.000 0.913 410 V CB 1.806 33.655 31.823 0.044 0.000 1.005 410 V HN 0.756 nan 8.190 nan 0.000 0.428 411 R N 2.797 123.195 120.500 -0.169 0.000 2.837 411 R HA 0.937 5.277 4.340 -0.000 0.000 0.271 411 R C -1.750 174.379 176.300 -0.286 0.000 0.993 411 R CA -0.927 54.968 56.100 -0.342 0.000 0.931 411 R CB 2.095 31.931 30.300 -0.774 0.000 1.206 411 R HN 0.338 nan 8.270 nan 0.000 0.474 412 V N 0.943 120.732 119.914 -0.208 0.000 2.623 412 V HA 0.508 4.628 4.120 -0.000 0.000 0.304 412 V C -0.307 175.710 176.094 -0.128 0.000 1.054 412 V CA -0.859 61.263 62.300 -0.296 0.000 0.882 412 V CB 1.834 33.189 31.823 -0.779 0.000 1.002 412 V HN 0.598 nan 8.190 nan 0.000 0.424 413 R N 1.384 121.785 120.500 -0.164 0.000 2.573 413 R HA 0.771 5.110 4.340 -0.000 0.000 0.272 413 R C -0.401 175.868 176.300 -0.052 0.000 1.009 413 R CA -0.276 55.647 56.100 -0.294 0.000 1.059 413 R CB 1.774 31.633 30.300 -0.736 0.000 1.112 413 R HN 0.727 nan 8.270 nan 0.000 0.517 414 S N 0.673 116.400 115.700 0.045 0.000 2.526 414 S HA 0.474 4.944 4.470 -0.000 0.000 0.293 414 S C -1.580 173.111 174.600 0.152 0.000 1.092 414 S CA -0.769 57.515 58.200 0.140 0.000 0.980 414 S CB 1.096 64.369 63.200 0.122 0.000 1.048 414 S HN 0.557 nan 8.310 nan 0.000 0.483 415 K N 2.537 122.934 120.400 -0.005 0.000 2.532 415 K HA 0.419 4.739 4.320 -0.000 0.000 0.265 415 K C -1.282 175.187 176.600 -0.220 0.000 0.948 415 K CA -0.738 55.435 56.287 -0.188 0.000 0.842 415 K CB 1.583 33.725 32.500 -0.596 0.000 1.392 415 K HN 0.591 nan 8.250 nan 0.000 0.436 416 Q N 2.788 122.465 119.800 -0.204 0.000 2.304 416 Q HA 0.171 4.511 4.340 -0.000 0.000 0.260 416 Q C -0.469 175.418 176.000 -0.188 0.000 0.965 416 Q CA -0.483 55.211 55.803 -0.182 0.000 0.898 416 Q CB 0.986 29.622 28.738 -0.170 0.000 1.196 416 Q HN 0.370 nan 8.270 nan 0.000 0.402 417 R N 4.060 124.462 120.500 -0.162 0.000 2.513 417 R HA -0.092 4.248 4.340 -0.000 0.000 0.333 417 R C -0.492 175.737 176.300 -0.119 0.000 0.925 417 R CA 0.870 56.891 56.100 -0.133 0.000 1.072 417 R CB -0.963 29.277 30.300 -0.098 0.000 0.914 417 R HN 0.994 nan 8.270 nan 0.000 0.408 418 N N 0.197 118.824 118.700 -0.121 0.000 2.901 418 N HA -0.199 4.541 4.740 -0.000 0.000 0.248 418 N C -0.881 174.569 175.510 -0.100 0.000 1.044 418 N CA 1.486 54.477 53.050 -0.098 0.000 0.847 418 N CB -0.980 37.466 38.487 -0.068 0.000 1.127 418 N HN 0.658 nan 8.380 nan 0.000 0.562 419 S N -2.159 113.461 115.700 -0.133 0.000 2.565 419 S HA 0.643 5.113 4.470 -0.000 0.000 0.274 419 S C 0.356 174.860 174.600 -0.161 0.000 1.144 419 S CA 1.072 59.196 58.200 -0.127 0.000 0.849 419 S CB 1.648 64.785 63.200 -0.105 0.000 1.103 419 S HN 1.379 nan 8.310 nan 0.000 0.455 420 G N 3.206 111.917 108.800 -0.148 0.000 2.525 420 G HA2 -0.121 3.838 3.960 -0.000 0.000 0.248 420 G HA3 -0.121 3.838 3.960 -0.000 0.000 0.248 420 G C -0.794 173.999 174.900 -0.179 0.000 1.238 420 G CA 0.085 45.089 45.100 -0.160 0.000 0.926 420 G HN 1.130 nan 8.290 nan 0.000 0.574 421 N N -1.435 117.155 118.700 -0.182 0.000 2.697 421 N HA 0.497 5.237 4.740 -0.000 0.000 0.272 421 N C -0.900 174.499 175.510 -0.185 0.000 1.381 421 N CA -0.619 52.318 53.050 -0.189 0.000 0.797 421 N CB 1.289 39.705 38.487 -0.117 0.000 1.523 421 N HN 0.478 nan 8.380 nan 0.000 0.518 422 Y N 0.109 120.317 120.300 -0.153 0.000 2.357 422 Y HA 0.251 4.801 4.550 -0.000 0.000 0.340 422 Y C 1.619 177.397 175.900 -0.203 0.000 1.260 422 Y CA 0.080 58.066 58.100 -0.189 0.000 1.425 422 Y CB 0.519 38.833 38.460 -0.244 0.000 1.326 422 Y HN 0.535 nan 8.280 nan 0.000 0.580 423 G N 0.556 109.354 108.800 -0.003 0.000 2.574 423 G HA2 0.224 4.184 3.960 -0.000 0.000 0.248 423 G HA3 0.224 4.184 3.960 -0.000 0.000 0.248 423 G C -0.703 174.082 174.900 -0.192 0.000 1.422 423 G CA -0.625 44.426 45.100 -0.082 0.000 1.051 423 G HN 0.469 nan 8.290 nan 0.000 0.560 424 E N -0.641 119.467 120.200 -0.154 0.000 2.349 424 E HA 0.266 4.616 4.350 -0.000 0.000 0.265 424 E C -0.689 175.800 176.600 -0.186 0.000 1.064 424 E CA -0.308 55.983 56.400 -0.182 0.000 0.886 424 E CB 1.161 30.819 29.700 -0.070 0.000 1.036 424 E HN 0.139 nan 8.360 nan 0.000 0.413 425 F N 1.076 120.938 119.950 -0.147 0.000 2.518 425 F HA -0.053 4.474 4.527 -0.000 0.000 0.359 425 F C 1.721 177.433 175.800 -0.147 0.000 1.118 425 F CA -0.004 57.876 58.000 -0.200 0.000 1.287 425 F CB 0.303 39.139 39.000 -0.273 0.000 1.132 425 F HN 0.254 nan 8.300 nan 0.000 0.587 426 S N 1.756 117.497 115.700 0.069 0.000 2.634 426 S HA 0.069 4.539 4.470 -0.000 0.000 0.254 426 S C 0.125 174.726 174.600 0.002 0.000 1.299 426 S CA -0.921 57.284 58.200 0.008 0.000 0.974 426 S CB 0.308 63.479 63.200 -0.049 0.000 1.001 426 S HN 0.671 nan 8.310 nan 0.000 0.584 427 E N 0.215 120.418 120.200 0.004 0.000 2.392 427 E HA 0.221 4.571 4.350 -0.000 0.000 0.264 427 E C 0.091 176.673 176.600 -0.030 0.000 1.024 427 E CA -0.261 56.143 56.400 0.007 0.000 0.903 427 E CB 1.139 30.860 29.700 0.035 0.000 0.963 427 E HN 0.592 nan 8.360 nan 0.000 0.432 428 V N 3.228 123.108 119.914 -0.056 0.000 2.775 428 V HA 0.276 4.396 4.120 -0.000 0.000 0.299 428 V C -0.130 175.893 176.094 -0.118 0.000 1.062 428 V CA -0.492 61.729 62.300 -0.132 0.000 1.063 428 V CB 0.937 32.634 31.823 -0.210 0.000 0.994 428 V HN 0.517 nan 8.190 nan 0.000 0.483 429 L N 5.159 126.310 121.223 -0.120 0.000 2.296 429 L HA 0.528 4.868 4.340 -0.000 0.000 0.286 429 L C -1.144 175.662 176.870 -0.106 0.000 1.023 429 L CA -0.628 54.205 54.840 -0.012 0.000 0.812 429 L CB 1.383 43.480 42.059 0.064 0.000 1.223 429 L HN 0.808 nan 8.230 nan 0.000 0.421 430 Y N 3.269 123.626 120.300 0.094 0.000 2.334 430 Y HA 0.430 4.980 4.550 -0.000 0.000 0.328 430 Y C 0.124 176.040 175.900 0.028 0.000 1.130 430 Y CA -0.328 57.804 58.100 0.054 0.000 1.163 430 Y CB 1.921 40.414 38.460 0.055 0.000 1.207 430 Y HN 0.178 nan 8.280 nan 0.000 0.471 431 V N 2.616 122.566 119.914 0.060 0.000 2.588 431 V HA 0.555 4.675 4.120 -0.000 0.000 0.304 431 V C -0.661 175.385 176.094 -0.079 0.000 1.042 431 V CA -0.847 61.293 62.300 -0.267 0.000 0.877 431 V CB 2.073 33.426 31.823 -0.784 0.000 0.996 431 V HN 0.846 nan 8.190 nan 0.000 0.425 432 T N 3.220 117.781 114.554 0.011 0.000 2.879 432 T HA 0.700 5.050 4.350 -0.000 0.000 0.290 432 T C -0.910 173.888 174.700 0.162 0.000 0.993 432 T CA -0.749 61.408 62.100 0.095 0.000 0.975 432 T CB 1.441 70.394 68.868 0.142 0.000 0.981 432 T HN 0.174 nan 8.240 nan 0.000 0.439 433 L N 2.714 124.001 121.223 0.107 0.000 2.421 433 L HA 0.530 4.870 4.340 -0.000 0.000 0.263 433 L C -2.082 174.897 176.870 0.181 0.000 1.122 433 L CA -2.608 52.339 54.840 0.178 0.000 0.804 433 L CB -0.259 41.857 42.059 0.095 0.000 1.150 433 L HN 0.522 nan 8.230 nan 0.000 0.457 434 P HA 0.081 nan 4.420 nan 0.000 0.256 434 P C -0.179 177.174 177.300 0.088 0.000 1.173 434 P CA 0.271 63.447 63.100 0.127 0.000 0.768 434 P CB 0.035 31.803 31.700 0.113 0.000 0.758 435 Q N 5.171 125.014 119.800 0.071 0.000 3.026 435 Q HA 0.249 4.589 4.340 -0.000 0.000 0.258 435 Q C 0.755 176.778 176.000 0.039 0.000 1.388 435 Q CA -0.326 55.507 55.803 0.049 0.000 1.000 435 Q CB -0.858 27.905 28.738 0.041 0.000 1.634 435 Q HN 0.547 nan 8.270 nan 0.000 0.571 436 M N 0.000 119.624 119.600 0.039 0.000 2.572 436 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 436 M CA 0.000 55.319 55.300 0.032 0.000 0.988 436 M CB 0.000 32.621 32.600 0.035 0.000 1.302 436 M HN 0.000 nan 8.290 nan 0.000 0.411