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 1qpd_1_A DATA FIRST_RESID 231 DATA SEQUENCE KPWWEDAWEV PRETLKLVER LGAGQAGEVW MGYYNGHTKV AVKSLKQGSM DATA SEQUENCE SPDAFLAEAN LMKQLQHQRL VRLYAVVTQE PIYIITEYME NGSLVDFLKT DATA SEQUENCE PSGIKLTINK LLDMAAQIAE GMAFIEERNY IHRDLRAANI LVSDTLSCKI DATA SEQUENCE ADFGLARLIE DAEXTAREGA KFPIKWTAPE AINYGTFTIK SDVWSFGILL DATA SEQUENCE TEIVTHGRIP YPGMTNPEVI QNLERGYRMV RPDNCPEELY QLMRLCWKER DATA SEQUENCE PEDRPTFDYL RSVLEDFFTA TE 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 231 K HA 0.000 nan 4.320 nan 0.000 0.191 231 K C 0.000 176.439 176.600 -0.269 0.000 0.988 231 K CA 0.000 56.192 56.287 -0.158 0.000 0.838 231 K CB 0.000 32.433 32.500 -0.112 0.000 1.064 232 P HA -0.033 nan 4.420 nan 0.000 0.270 232 P C 1.022 177.861 177.300 -0.769 0.000 1.223 232 P CA -0.332 62.238 63.100 -0.883 0.000 0.785 232 P CB 0.342 30.878 31.700 -1.941 0.000 0.923 233 W N 2.156 123.195 121.300 -0.434 0.000 2.331 233 W HA -0.196 4.464 4.660 0.000 0.000 0.291 233 W C 1.412 177.898 176.519 -0.055 0.000 1.214 233 W CA 1.079 58.341 57.345 -0.137 0.000 1.228 233 W CB -1.815 27.662 29.460 0.028 0.000 1.135 233 W HN 0.531 nan 8.180 nan 0.000 0.537 234 W N 1.572 122.359 121.300 -0.855 0.000 2.699 234 W HA 0.143 4.803 4.660 0.000 0.000 0.249 234 W C 1.331 177.682 176.519 -0.279 0.000 1.280 234 W CA 1.412 58.287 57.345 -0.783 0.000 1.345 234 W CB -1.124 27.669 29.460 -1.112 0.000 1.128 234 W HN -0.041 nan 8.180 nan 0.000 0.642 235 E N -0.054 119.914 120.200 -0.385 0.000 2.539 235 E HA -0.045 4.305 4.350 0.000 0.000 0.215 235 E C -0.128 176.410 176.600 -0.104 0.000 0.965 235 E CA -0.175 56.118 56.400 -0.178 0.000 1.019 235 E CB 0.018 29.581 29.700 -0.228 0.000 1.059 235 E HN -0.031 nan 8.360 nan 0.000 0.496 236 D N 0.944 121.295 120.400 -0.082 0.000 2.363 236 D HA 0.057 4.697 4.640 0.000 0.000 0.263 236 D C 0.940 177.273 176.300 0.055 0.000 1.258 236 D CA 0.045 54.065 54.000 0.034 0.000 0.907 236 D CB 1.190 42.055 40.800 0.109 0.000 1.107 236 D HN 0.101 nan 8.370 nan 0.000 0.495 237 A N 5.040 127.842 122.820 -0.031 0.000 2.076 237 A HA -0.165 4.155 4.320 0.000 0.000 0.220 237 A C 1.799 179.249 177.584 -0.224 0.000 1.160 237 A CA 0.707 52.632 52.037 -0.186 0.000 0.653 237 A CB -0.513 18.252 19.000 -0.392 0.000 0.801 237 A HN 0.748 nan 8.150 nan 0.000 0.455 238 W N -0.104 121.196 121.300 -0.000 0.000 2.737 238 W HA 0.159 4.819 4.660 0.000 0.000 0.262 238 W C 0.720 177.273 176.519 0.057 0.000 1.282 238 W CA 0.356 57.703 57.345 0.003 0.000 1.386 238 W CB -0.216 29.239 29.460 -0.008 0.000 1.099 238 W HN 0.377 nan 8.180 nan 0.000 0.621 239 E N 1.470 121.842 120.200 0.287 0.000 2.376 239 E HA 0.169 4.519 4.350 0.000 0.000 0.266 239 E C -0.369 176.378 176.600 0.244 0.000 1.009 239 E CA 0.191 56.755 56.400 0.272 0.000 0.902 239 E CB 0.840 30.744 29.700 0.341 0.000 0.972 239 E HN -0.116 nan 8.360 nan 0.000 0.439 240 V N 2.061 122.119 119.914 0.240 0.000 2.876 240 V HA 0.693 4.813 4.120 0.000 0.000 0.312 240 V C -2.547 173.675 176.094 0.213 0.000 1.085 240 V CA -2.674 59.780 62.300 0.257 0.000 0.945 240 V CB 1.656 33.688 31.823 0.348 0.000 1.017 240 V HN 0.605 nan 8.190 nan 0.000 0.428 241 P HA 0.289 nan 4.420 nan 0.000 0.268 241 P C 0.514 177.892 177.300 0.130 0.000 1.205 241 P CA -0.167 63.005 63.100 0.120 0.000 0.771 241 P CB 0.576 32.340 31.700 0.108 0.000 0.858 242 R N 2.232 122.789 120.500 0.096 0.000 2.193 242 R HA -0.176 4.164 4.340 0.000 0.000 0.229 242 R C 0.900 177.255 176.300 0.092 0.000 1.110 242 R CA 1.442 57.621 56.100 0.132 0.000 0.988 242 R CB 0.004 30.371 30.300 0.112 0.000 0.871 242 R HN 0.444 nan 8.270 nan 0.000 0.458 243 E N -0.654 119.578 120.200 0.053 0.000 2.265 243 E HA -0.118 4.232 4.350 0.000 0.000 0.196 243 E C 1.685 178.280 176.600 -0.009 0.000 0.996 243 E CA 1.689 58.098 56.400 0.016 0.000 0.832 243 E CB -0.103 29.601 29.700 0.007 0.000 0.756 243 E HN 0.468 nan 8.360 nan 0.000 0.491 244 T N -0.676 113.886 114.554 0.014 0.000 3.113 244 T HA -0.044 4.306 4.350 0.000 0.000 0.263 244 T C 0.455 175.111 174.700 -0.074 0.000 1.143 244 T CA 0.424 62.472 62.100 -0.086 0.000 1.090 244 T CB 0.140 68.987 68.868 -0.036 0.000 0.922 244 T HN -0.340 nan 8.240 nan 0.000 0.521 245 L N 0.649 121.878 121.223 0.010 0.000 2.346 245 L HA 0.463 4.803 4.340 0.000 0.000 0.274 245 L C -0.412 176.432 176.870 -0.043 0.000 1.007 245 L CA -0.448 54.392 54.840 0.001 0.000 0.818 245 L CB 1.301 43.361 42.059 0.001 0.000 1.284 245 L HN -0.659 nan 8.230 nan 0.000 0.424 246 K N 3.197 123.575 120.400 -0.036 0.000 2.579 246 K HA 0.465 4.785 4.320 0.000 0.000 0.250 246 K C -1.618 174.958 176.600 -0.039 0.000 0.952 246 K CA -0.756 55.509 56.287 -0.038 0.000 0.857 246 K CB 1.381 33.881 32.500 -0.001 0.000 1.123 246 K HN 0.367 nan 8.250 nan 0.000 0.433 247 L N 4.848 125.995 121.223 -0.126 0.000 2.313 247 L HA 0.165 4.505 4.340 0.000 0.000 0.282 247 L C 0.733 177.610 176.870 0.013 0.000 1.092 247 L CA 0.237 54.995 54.840 -0.136 0.000 0.831 247 L CB 1.489 43.263 42.059 -0.474 0.000 1.159 247 L HN 0.550 nan 8.230 nan 0.000 0.442 248 V N 1.278 121.296 119.914 0.173 0.000 3.151 248 V HA 0.260 4.380 4.120 0.000 0.000 0.241 248 V C 0.443 176.730 176.094 0.322 0.000 1.173 248 V CA 0.156 62.583 62.300 0.212 0.000 1.154 248 V CB 0.371 32.291 31.823 0.163 0.000 0.898 248 V HN 0.791 nan 8.190 nan 0.000 0.473 249 E N 0.332 120.741 120.200 0.348 0.000 2.335 249 E HA 0.281 4.631 4.350 0.000 0.000 0.280 249 E C -0.830 175.595 176.600 -0.293 0.000 0.918 249 E CA -0.492 55.960 56.400 0.087 0.000 0.765 249 E CB 2.367 32.071 29.700 0.008 0.000 1.218 249 E HN -0.218 nan 8.360 nan 0.000 0.425 250 R N 4.058 123.999 120.500 -0.932 0.000 2.347 250 R HA 0.131 4.471 4.340 0.000 0.000 0.304 250 R C -0.352 175.621 176.300 -0.545 0.000 1.072 250 R CA 0.293 55.623 56.100 -1.285 0.000 0.980 250 R CB 0.589 30.094 30.300 -1.324 0.000 0.986 250 R HN 0.260 nan 8.270 nan 0.000 0.448 251 L N 3.169 124.153 121.223 -0.398 0.000 2.408 251 L HA 0.137 nan 4.340 nan 0.000 0.215 251 L C 1.244 178.028 176.870 -0.143 0.000 1.081 251 L CA 0.090 54.827 54.840 -0.171 0.000 0.840 251 L CB 0.686 42.714 42.059 -0.051 0.000 1.002 251 L HN 0.586 8.418 8.230 -0.477 0.111 0.468 252 G N -0.627 108.069 108.800 -0.173 0.000 2.673 252 G HA2 0.317 4.277 3.960 0.000 0.000 0.292 252 G HA3 0.317 4.277 3.960 0.000 0.000 0.292 252 G C -1.866 172.977 174.900 -0.095 0.000 1.450 252 G CA -0.074 44.964 45.100 -0.102 0.000 0.837 252 G HN -0.396 nan 8.290 nan 0.000 0.505 253 A N 0.078 122.867 122.820 -0.052 0.000 2.539 253 A HA 1.018 5.338 4.320 0.000 0.000 0.296 253 A C -0.430 177.159 177.584 0.009 0.000 1.073 253 A CA -0.738 51.291 52.037 -0.014 0.000 0.700 253 A CB 2.008 20.994 19.000 -0.024 0.000 1.296 253 A HN 0.502 nan 8.150 nan 0.000 0.405 254 G N -1.057 107.763 108.800 0.032 0.000 2.606 254 G HA2 0.435 4.395 3.960 0.000 0.000 0.300 254 G HA3 0.435 4.395 3.960 0.000 0.000 0.300 254 G C 0.166 175.086 174.900 0.035 0.000 1.360 254 G CA 0.302 45.419 45.100 0.030 0.000 0.783 254 G HN 0.770 nan 8.290 nan 0.000 0.484 255 Q N -0.790 119.026 119.800 0.027 0.000 2.224 255 Q HA -0.012 4.328 4.340 0.000 0.000 0.203 255 Q C 0.907 176.924 176.000 0.027 0.000 0.970 255 Q CA 1.999 57.816 55.803 0.022 0.000 0.865 255 Q CB 0.124 28.871 28.738 0.014 0.000 0.922 255 Q HN 0.415 nan 8.270 nan 0.000 0.445 256 A N -1.325 121.521 122.820 0.043 0.000 2.267 256 A HA 0.309 nan 4.320 nan 0.000 0.213 256 A C 0.630 178.251 177.584 0.061 0.000 1.192 256 A CA 1.404 53.474 52.037 0.055 0.000 0.851 256 A CB 0.556 19.613 19.000 0.095 0.000 0.881 256 A HN 0.254 8.391 8.150 0.047 0.041 0.494 257 G N -1.214 107.632 108.800 0.076 0.000 2.350 257 G HA2 0.280 4.240 3.960 0.000 0.000 0.276 257 G HA3 0.280 4.240 3.960 0.000 0.000 0.276 257 G C -1.601 173.379 174.900 0.134 0.000 1.313 257 G CA -0.650 44.511 45.100 0.101 0.000 0.903 257 G HN 0.011 nan 8.290 nan 0.000 0.490 258 E N -0.791 119.529 120.200 0.200 0.000 2.410 258 E HA 0.733 5.083 4.350 0.000 0.000 0.269 258 E C -2.063 174.682 176.600 0.241 0.000 0.937 258 E CA -0.953 55.567 56.400 0.201 0.000 0.793 258 E CB 3.951 33.852 29.700 0.335 0.000 1.314 258 E HN -0.018 nan 8.360 nan 0.000 0.447 259 V N 0.023 120.009 119.914 0.120 0.000 2.577 259 V HA 0.291 nan 4.120 nan 0.000 0.303 259 V C -0.983 175.109 176.094 -0.003 0.000 1.042 259 V CA -0.527 61.852 62.300 0.132 0.000 0.872 259 V CB 1.940 33.806 31.823 0.071 0.000 0.998 259 V HN 0.492 8.667 8.190 -0.024 0.000 0.423 260 W N 5.036 126.329 121.300 -0.012 0.000 2.761 260 W HA 0.691 5.351 4.660 0.000 0.000 0.340 260 W C -0.233 176.237 176.519 -0.082 0.000 1.072 260 W CA -0.629 56.689 57.345 -0.045 0.000 1.215 260 W CB 1.230 30.641 29.460 -0.081 0.000 1.420 260 W HN 0.026 nan 8.180 nan 0.000 0.519 261 M N 3.023 122.680 119.600 0.095 0.000 2.216 261 M HA 0.639 5.119 4.480 0.000 0.000 0.356 261 M C -0.088 176.134 176.300 -0.131 0.000 1.205 261 M CA 0.575 55.804 55.300 -0.120 0.000 1.122 261 M CB 0.406 32.853 32.600 -0.255 0.000 1.571 261 M HN 0.675 nan 8.290 nan 0.000 0.464 262 G N 3.576 112.195 108.800 -0.301 0.000 2.749 262 G HA2 0.619 4.579 3.960 0.000 0.000 0.300 262 G HA3 0.619 4.579 3.960 0.000 0.000 0.300 262 G C -2.392 172.226 174.900 -0.470 0.000 1.352 262 G CA -0.463 44.482 45.100 -0.258 0.000 0.789 262 G HN 0.649 nan 8.290 nan 0.000 0.509 263 Y N -0.793 119.441 120.300 -0.111 0.000 2.425 263 Y HA 0.505 5.055 4.550 0.000 0.000 0.344 263 Y C -0.995 174.867 175.900 -0.063 0.000 0.969 263 Y CA -0.670 57.372 58.100 -0.095 0.000 1.052 263 Y CB 2.504 40.902 38.460 -0.104 0.000 1.215 263 Y HN 0.603 nan 8.280 nan 0.000 0.451 264 Y N 4.725 125.022 120.300 -0.005 0.000 2.341 264 Y HA 0.135 4.685 4.550 0.000 0.000 0.340 264 Y C 0.547 176.484 175.900 0.061 0.000 0.997 264 Y CA -0.916 57.177 58.100 -0.011 0.000 1.149 264 Y CB 0.279 38.677 38.460 -0.104 0.000 1.171 264 Y HN 0.507 nan 8.280 nan 0.000 0.494 265 N N 6.098 124.416 118.700 -0.637 0.000 2.727 265 N HA -0.311 4.429 4.740 0.000 0.000 0.249 265 N C 0.570 175.916 175.510 -0.273 0.000 1.048 265 N CA -0.069 52.690 53.050 -0.485 0.000 0.714 265 N CB -0.332 37.812 38.487 -0.573 0.000 0.959 265 N HN 1.104 nan 8.380 nan 0.000 0.544 266 G N -0.505 108.138 108.800 -0.261 0.000 2.480 266 G HA2 -0.394 3.566 3.960 0.000 0.000 0.246 266 G HA3 -0.394 3.566 3.960 0.000 0.000 0.246 266 G C 0.514 175.106 174.900 -0.514 0.000 1.073 266 G CA 0.972 45.813 45.100 -0.431 0.000 0.643 266 G HN 0.652 nan 8.290 nan 0.000 0.525 267 H N 0.633 119.713 119.070 0.018 0.000 2.885 267 H HA 0.149 4.705 4.556 0.000 0.000 0.260 267 H C -0.390 175.088 175.328 0.250 0.000 0.985 267 H CA -0.315 55.781 56.048 0.080 0.000 1.210 267 H CB 1.157 30.952 29.762 0.055 0.000 1.466 267 H HN 0.141 nan 8.280 nan 0.000 0.493 268 T N 2.402 117.184 114.554 0.381 0.000 2.743 268 T HA 0.117 nan 4.350 nan 0.000 0.292 268 T C 0.687 175.458 174.700 0.119 0.000 0.972 268 T CA -0.171 62.102 62.100 0.288 0.000 0.967 268 T CB 0.895 69.962 68.868 0.332 0.000 0.926 268 T HN -0.276 8.157 8.240 0.323 0.000 0.459 269 K N 6.439 126.830 120.400 -0.016 0.000 2.412 269 K HA 0.221 4.541 4.320 0.000 0.000 0.281 269 K C -0.143 176.285 176.600 -0.286 0.000 1.027 269 K CA 0.023 56.079 56.287 -0.385 0.000 0.989 269 K CB 0.412 32.695 32.500 -0.362 0.000 0.935 269 K HN 0.119 nan 8.250 nan 0.000 0.475 270 V N -0.328 119.350 119.914 -0.393 0.000 3.206 270 V HA 0.567 4.687 4.120 0.000 0.000 0.305 270 V C -1.263 174.727 176.094 -0.172 0.000 1.257 270 V CA -1.443 60.706 62.300 -0.253 0.000 1.057 270 V CB 1.918 33.480 31.823 -0.435 0.000 1.075 270 V HN 0.046 nan 8.190 nan 0.000 0.443 271 A N 1.180 123.994 122.820 -0.009 0.000 2.304 271 A HA 0.871 5.191 4.320 0.000 0.000 0.323 271 A C -0.657 176.945 177.584 0.030 0.000 1.195 271 A CA -0.678 51.396 52.037 0.062 0.000 0.826 271 A CB 1.416 20.504 19.000 0.146 0.000 1.184 271 A HN 1.481 nan 8.150 nan 0.000 0.496 272 V N 2.840 122.782 119.914 0.046 0.000 2.378 272 V HA 0.229 4.349 4.120 0.000 0.000 0.288 272 V C 0.136 176.313 176.094 0.139 0.000 1.016 272 V CA -0.599 61.714 62.300 0.022 0.000 0.840 272 V CB 0.663 32.385 31.823 -0.169 0.000 0.994 272 V HN 0.139 nan 8.190 nan 0.000 0.431 273 K N 4.622 125.144 120.400 0.203 0.000 2.262 273 K HA 0.330 4.650 4.320 0.000 0.000 0.282 273 K C -0.067 176.842 176.600 0.514 0.000 1.066 273 K CA -0.287 56.191 56.287 0.319 0.000 0.901 273 K CB 0.552 33.208 32.500 0.260 0.000 1.089 273 K HN -0.035 nan 8.250 nan 0.000 0.476 274 S N 4.026 119.995 115.700 0.448 0.000 2.525 274 S HA 0.369 4.839 4.470 0.000 0.000 0.290 274 S C -0.544 174.098 174.600 0.070 0.000 1.152 274 S CA -1.110 57.331 58.200 0.401 0.000 1.072 274 S CB 1.304 64.731 63.200 0.379 0.000 1.027 274 S HN 0.529 nan 8.310 nan 0.000 0.500 275 L N 2.424 123.408 121.223 -0.398 0.000 2.290 275 L HA 0.462 4.802 4.340 0.000 0.000 0.284 275 L C 0.241 176.945 176.870 -0.276 0.000 1.078 275 L CA -0.265 54.179 54.840 -0.659 0.000 0.815 275 L CB 0.706 41.990 42.059 -1.292 0.000 1.162 275 L HN 0.893 nan 8.230 nan 0.000 0.435 276 K N 4.361 124.674 120.400 -0.145 0.000 2.336 276 K HA 0.273 4.593 4.320 0.000 0.000 0.290 276 K C -0.128 176.411 176.600 -0.101 0.000 1.067 276 K CA 0.179 56.421 56.287 -0.074 0.000 0.962 276 K CB 0.266 32.754 32.500 -0.020 0.000 1.008 276 K HN 0.845 nan 8.250 nan 0.000 0.467 277 Q N 3.055 122.792 119.800 -0.105 0.000 2.320 277 Q HA 0.129 4.469 4.340 0.000 0.000 0.311 277 Q C 1.146 177.107 176.000 -0.064 0.000 1.083 277 Q CA 0.800 56.544 55.803 -0.098 0.000 1.001 277 Q CB -0.312 28.374 28.738 -0.087 0.000 1.074 277 Q HN 1.105 nan 8.270 nan 0.000 0.379 278 G N 0.549 109.313 108.800 -0.060 0.000 2.234 278 G HA2 -0.291 3.669 3.960 0.000 0.000 0.235 278 G HA3 -0.291 3.669 3.960 0.000 0.000 0.235 278 G C 1.614 176.498 174.900 -0.027 0.000 0.997 278 G CA 1.139 46.217 45.100 -0.037 0.000 0.623 278 G HN 2.123 nan 8.290 nan 0.000 0.514 279 S N -0.059 115.623 115.700 -0.031 0.000 2.402 279 S HA 0.365 4.835 4.470 0.000 0.000 0.229 279 S C 1.108 175.705 174.600 -0.004 0.000 1.021 279 S CA 1.716 59.907 58.200 -0.014 0.000 0.974 279 S CB -0.304 62.889 63.200 -0.011 0.000 0.800 279 S HN 1.769 nan 8.310 nan 0.000 0.484 280 M N -0.613 118.982 119.600 -0.008 0.000 2.603 280 M HA 0.543 5.023 4.480 0.000 0.000 0.275 280 M C -0.585 175.723 176.300 0.013 0.000 1.226 280 M CA -0.762 54.548 55.300 0.017 0.000 0.870 280 M CB 1.636 34.267 32.600 0.052 0.000 1.716 280 M HN -0.070 nan 8.290 nan 0.000 0.482 281 S N 1.666 117.384 115.700 0.030 0.000 2.549 281 S HA 0.287 4.758 4.470 0.000 0.000 0.286 281 S C -1.619 173.016 174.600 0.059 0.000 1.314 281 S CA -0.757 57.462 58.200 0.031 0.000 1.062 281 S CB 0.416 63.637 63.200 0.035 0.000 0.865 281 S HN 0.673 nan 8.310 nan 0.000 0.498 282 P HA -0.102 nan 4.420 nan 0.000 0.217 282 P C 0.953 178.333 177.300 0.133 0.000 1.150 282 P CA 1.272 64.413 63.100 0.067 0.000 0.832 282 P CB -0.067 31.638 31.700 0.009 0.000 0.787 283 D N 0.251 120.700 120.400 0.082 0.000 2.117 283 D HA -0.147 4.493 4.640 0.000 0.000 0.197 283 D C 2.047 178.394 176.300 0.078 0.000 0.987 283 D CA 1.554 55.596 54.000 0.070 0.000 0.829 283 D CB -0.568 40.259 40.800 0.045 0.000 0.961 283 D HN 0.002 nan 8.370 nan 0.000 0.460 284 A N -0.451 122.421 122.820 0.087 0.000 1.902 284 A HA -0.109 4.211 4.320 0.000 0.000 0.217 284 A C 2.179 179.830 177.584 0.111 0.000 1.181 284 A CA 1.282 53.368 52.037 0.081 0.000 0.623 284 A CB -1.231 17.816 19.000 0.077 0.000 0.818 284 A HN 0.426 nan 8.150 nan 0.000 0.443 285 F N 0.683 120.634 119.950 0.001 0.000 2.069 285 F HA -0.169 4.358 4.527 0.000 0.000 0.298 285 F C 1.929 177.731 175.800 0.003 0.000 1.113 285 F CA 1.923 59.926 58.000 0.007 0.000 1.214 285 F CB -0.302 38.704 39.000 0.009 0.000 0.978 285 F HN 0.131 nan 8.300 nan 0.000 0.474 286 L N -0.205 121.079 121.223 0.103 0.000 2.265 286 L HA -0.169 4.171 4.340 0.000 0.000 0.215 286 L C 2.696 179.517 176.870 -0.081 0.000 1.117 286 L CA 0.793 55.625 54.840 -0.014 0.000 0.782 286 L CB -1.161 40.943 42.059 0.075 0.000 0.914 286 L HN 0.290 nan 8.230 nan 0.000 0.441 287 A N -0.047 122.743 122.820 -0.051 0.000 1.940 287 A HA -0.274 4.046 4.320 0.000 0.000 0.219 287 A C 2.291 179.816 177.584 -0.100 0.000 1.176 287 A CA 1.897 53.900 52.037 -0.057 0.000 0.631 287 A CB -0.471 18.515 19.000 -0.023 0.000 0.814 287 A HN 0.466 nan 8.150 nan 0.000 0.446 288 E N -0.259 119.860 120.200 -0.135 0.000 2.085 288 E HA -0.170 4.180 4.350 0.000 0.000 0.194 288 E C 2.197 178.680 176.600 -0.196 0.000 0.994 288 E CA 1.053 57.367 56.400 -0.144 0.000 0.801 288 E CB -0.220 29.379 29.700 -0.168 0.000 0.743 288 E HN 0.573 nan 8.360 nan 0.000 0.453 289 A N 1.345 124.024 122.820 -0.235 0.000 1.898 289 A HA -0.195 4.126 4.320 0.000 0.000 0.216 289 A C 1.888 179.278 177.584 -0.324 0.000 1.181 289 A CA 1.482 53.352 52.037 -0.278 0.000 0.620 289 A CB -0.549 18.305 19.000 -0.244 0.000 0.819 289 A HN 0.244 nan 8.150 nan 0.000 0.442 290 N N -0.018 118.539 118.700 -0.238 0.000 2.149 290 N HA -0.151 4.589 4.740 0.000 0.000 0.188 290 N C 1.673 177.050 175.510 -0.221 0.000 1.019 290 N CA 1.508 54.426 53.050 -0.220 0.000 0.857 290 N CB -0.579 37.835 38.487 -0.121 0.000 0.997 290 N HN 0.578 nan 8.380 nan 0.000 0.426 291 L N 0.449 121.557 121.223 -0.192 0.000 2.056 291 L HA -0.026 4.314 4.340 0.000 0.000 0.207 291 L C 2.086 178.736 176.870 -0.367 0.000 1.078 291 L CA 0.997 55.718 54.840 -0.199 0.000 0.749 291 L CB -0.148 41.834 42.059 -0.130 0.000 0.901 291 L HN 0.067 nan 8.230 nan 0.000 0.433 292 M N -0.516 118.825 119.600 -0.432 0.000 2.267 292 M HA -0.240 4.240 4.480 0.000 0.000 0.263 292 M C 2.086 178.115 176.300 -0.452 0.000 1.063 292 M CA 1.663 56.636 55.300 -0.545 0.000 1.090 292 M CB -0.309 31.994 32.600 -0.495 0.000 1.392 292 M HN 0.149 nan 8.290 nan 0.000 0.422 293 K N 0.023 120.130 120.400 -0.489 0.000 2.152 293 K HA -0.163 4.157 4.320 0.000 0.000 0.206 293 K C 1.896 178.376 176.600 -0.201 0.000 1.048 293 K CA 0.978 56.969 56.287 -0.493 0.000 0.933 293 K CB -0.085 32.020 32.500 -0.659 0.000 0.721 293 K HN 0.351 nan 8.250 nan 0.000 0.447 294 Q N -0.079 119.600 119.800 -0.202 0.000 2.451 294 Q HA 0.077 4.417 4.340 0.000 0.000 0.206 294 Q C 0.332 176.247 176.000 -0.142 0.000 0.947 294 Q CA 0.660 56.395 55.803 -0.113 0.000 0.937 294 Q CB 0.445 29.138 28.738 -0.075 0.000 1.025 294 Q HN 0.297 nan 8.270 nan 0.000 0.511 295 L N 1.627 122.724 121.223 -0.211 0.000 2.637 295 L HA 0.305 4.645 4.340 0.000 0.000 0.241 295 L C -0.533 176.360 176.870 0.037 0.000 1.398 295 L CA -0.148 54.660 54.840 -0.053 0.000 0.895 295 L CB 0.796 42.639 42.059 -0.360 0.000 1.183 295 L HN -0.148 nan 8.230 nan 0.000 0.497 296 Q N 1.996 121.852 119.800 0.094 0.000 2.303 296 Q HA 0.453 4.794 4.340 0.000 0.000 0.257 296 Q C -0.810 175.092 176.000 -0.163 0.000 0.941 296 Q CA -0.249 55.541 55.803 -0.021 0.000 0.931 296 Q CB 1.938 30.682 28.738 0.010 0.000 1.215 296 Q HN 0.297 nan 8.270 nan 0.000 0.437 297 H N 1.356 120.218 119.070 -0.346 0.000 3.068 297 H HA 0.055 4.611 4.556 0.000 0.000 0.342 297 H C -0.045 175.115 175.328 -0.281 0.000 1.284 297 H CA -0.344 55.378 56.048 -0.543 0.000 1.181 297 H CB 1.562 30.630 29.762 -1.157 0.000 1.898 297 H HN 0.590 nan 8.280 nan 0.000 0.540 298 Q N 1.625 121.080 119.800 -0.574 0.000 2.181 298 Q HA -0.057 4.283 4.340 0.000 0.000 0.205 298 Q C 1.309 177.303 176.000 -0.010 0.000 0.980 298 Q CA 1.074 56.739 55.803 -0.230 0.000 0.862 298 Q CB 0.165 28.753 28.738 -0.250 0.000 0.905 298 Q HN 0.460 nan 8.270 nan 0.000 0.429 299 R N -0.566 120.076 120.500 0.238 0.000 2.310 299 R HA 0.105 4.445 4.340 0.000 0.000 0.202 299 R C -0.014 176.363 176.300 0.130 0.000 0.933 299 R CA -0.201 56.000 56.100 0.168 0.000 1.054 299 R CB 0.583 30.974 30.300 0.151 0.000 0.985 299 R HN -0.218 nan 8.270 nan 0.000 0.489 300 L N 0.821 122.133 121.223 0.148 0.000 2.322 300 L HA 0.279 4.619 4.340 0.000 0.000 0.281 300 L C 0.257 177.216 176.870 0.150 0.000 1.014 300 L CA -1.159 53.804 54.840 0.204 0.000 0.815 300 L CB 1.240 43.421 42.059 0.204 0.000 1.247 300 L HN -0.656 nan 8.230 nan 0.000 0.421 301 V N 3.973 124.017 119.914 0.217 0.000 2.539 301 V HA -0.024 4.096 4.120 0.000 0.000 0.300 301 V C 0.877 177.031 176.094 0.101 0.000 1.019 301 V CA 0.169 62.561 62.300 0.154 0.000 1.160 301 V CB -0.034 31.899 31.823 0.182 0.000 0.901 301 V HN 0.663 nan 8.190 nan 0.000 0.481 302 R N 4.470 125.007 120.500 0.062 0.000 2.340 302 R HA 0.353 4.693 4.340 0.000 0.000 0.300 302 R C -0.376 175.956 176.300 0.054 0.000 1.069 302 R CA -0.909 55.209 56.100 0.030 0.000 0.984 302 R CB 0.808 31.132 30.300 0.040 0.000 1.003 302 R HN 0.618 nan 8.270 nan 0.000 0.459 303 L N 5.030 126.244 121.223 -0.015 0.000 2.455 303 L HA -0.002 4.338 4.340 0.000 0.000 0.272 303 L C -0.140 176.829 176.870 0.166 0.000 1.174 303 L CA 0.646 55.478 54.840 -0.012 0.000 0.869 303 L CB 0.631 42.529 42.059 -0.269 0.000 1.130 303 L HN 0.746 nan 8.230 nan 0.000 0.474 304 Y N 4.946 125.300 120.300 0.091 0.000 2.353 304 Y HA 0.619 5.169 4.550 0.000 0.000 0.294 304 Y C 0.719 176.745 175.900 0.211 0.000 1.135 304 Y CA 0.638 58.806 58.100 0.112 0.000 1.176 304 Y CB 0.453 38.921 38.460 0.012 0.000 1.124 304 Y HN 0.787 nan 8.280 nan 0.000 0.537 305 A N -0.706 122.366 122.820 0.420 0.000 2.490 305 A HA 0.584 4.904 4.320 0.000 0.000 0.292 305 A C -1.845 175.900 177.584 0.267 0.000 1.047 305 A CA -0.130 52.145 52.037 0.397 0.000 0.632 305 A CB 0.299 19.488 19.000 0.315 0.000 1.323 305 A HN 0.453 nan 8.150 nan 0.000 0.448 306 V N -2.521 117.547 119.914 0.257 0.000 3.049 306 V HA 0.900 5.020 4.120 0.000 0.000 0.309 306 V C -1.126 175.093 176.094 0.209 0.000 1.148 306 V CA -0.814 61.610 62.300 0.206 0.000 0.990 306 V CB 1.575 33.482 31.823 0.139 0.000 1.039 306 V HN 1.248 nan 8.190 nan 0.000 0.430 307 V N 2.722 122.751 119.914 0.192 0.000 2.349 307 V HA 0.400 4.520 4.120 0.000 0.000 0.284 307 V C 1.110 177.223 176.094 0.031 0.000 1.014 307 V CA 0.501 62.866 62.300 0.109 0.000 0.826 307 V CB 1.313 33.217 31.823 0.135 0.000 1.009 307 V HN 1.158 nan 8.190 nan 0.000 0.431 308 T N 0.093 114.647 114.554 0.000 0.000 3.144 308 T HA 0.260 4.610 4.350 0.000 0.000 0.249 308 T C 0.563 175.206 174.700 -0.094 0.000 1.089 308 T CA 0.659 62.752 62.100 -0.012 0.000 0.989 308 T CB 0.042 68.941 68.868 0.050 0.000 0.992 308 T HN 0.815 nan 8.240 nan 0.000 0.540 309 Q N 1.042 120.741 119.800 -0.169 0.000 2.282 309 Q HA 0.459 4.799 4.340 0.000 0.000 0.260 309 Q C -0.343 175.542 176.000 -0.191 0.000 0.964 309 Q CA -0.876 54.812 55.803 -0.192 0.000 0.880 309 Q CB 0.337 28.920 28.738 -0.258 0.000 1.286 309 Q HN 0.750 nan 8.270 nan 0.000 0.445 310 E N 3.042 123.142 120.200 -0.166 0.000 2.414 310 E HA 0.218 4.568 4.350 0.000 0.000 0.263 310 E C -1.824 174.650 176.600 -0.210 0.000 1.000 310 E CA -1.284 55.000 56.400 -0.193 0.000 0.914 310 E CB 0.470 30.085 29.700 -0.142 0.000 0.948 310 E HN 0.643 nan 8.360 nan 0.000 0.444 311 P HA 0.167 nan 4.420 nan 0.000 0.275 311 P C -0.484 176.460 177.300 -0.593 0.000 1.227 311 P CA 0.005 62.880 63.100 -0.376 0.000 0.781 311 P CB 0.766 32.260 31.700 -0.343 0.000 0.906 312 I N 2.588 122.867 120.570 -0.484 0.000 2.499 312 I HA 0.274 4.444 4.170 0.000 0.000 0.296 312 I C -0.186 175.763 176.117 -0.280 0.000 0.992 312 I CA -0.574 60.516 61.300 -0.350 0.000 1.297 312 I CB 0.458 38.375 38.000 -0.139 0.000 1.410 312 I HN 0.286 nan 8.210 nan 0.000 0.507 313 Y N 4.661 125.070 120.300 0.180 0.000 2.524 313 Y HA 0.571 5.121 4.550 0.000 0.000 0.347 313 Y C -0.356 175.702 175.900 0.262 0.000 1.005 313 Y CA -1.095 57.155 58.100 0.249 0.000 1.025 313 Y CB 1.575 40.115 38.460 0.134 0.000 1.275 313 Y HN 0.269 nan 8.280 nan 0.000 0.460 314 I N 4.321 125.136 120.570 0.409 0.000 2.382 314 I HA 0.397 4.567 4.170 0.000 0.000 0.286 314 I C -1.057 175.152 176.117 0.154 0.000 1.002 314 I CA -0.590 60.806 61.300 0.160 0.000 1.135 314 I CB 1.053 39.001 38.000 -0.086 0.000 1.288 314 I HN 0.383 nan 8.210 nan 0.000 0.448 315 I N 6.085 126.744 120.570 0.148 0.000 2.359 315 I HA 0.430 4.600 4.170 0.000 0.000 0.294 315 I C 0.558 176.763 176.117 0.146 0.000 0.987 315 I CA 0.025 61.396 61.300 0.118 0.000 1.225 315 I CB 1.776 39.841 38.000 0.109 0.000 1.366 315 I HN 0.584 nan 8.210 nan 0.000 0.466 316 T N 0.772 115.390 114.554 0.107 0.000 2.864 316 T HA 0.492 4.842 4.350 0.000 0.000 0.289 316 T C -0.394 174.391 174.700 0.142 0.000 1.082 316 T CA -0.979 61.208 62.100 0.144 0.000 1.009 316 T CB 1.283 70.213 68.868 0.104 0.000 1.234 316 T HN 0.595 nan 8.240 nan 0.000 0.526 317 E N 1.712 122.016 120.200 0.172 0.000 2.452 317 E HA -0.064 4.286 4.350 0.000 0.000 0.261 317 E C -2.348 174.338 176.600 0.144 0.000 0.987 317 E CA -0.021 56.478 56.400 0.165 0.000 0.926 317 E CB 0.743 30.518 29.700 0.125 0.000 0.934 317 E HN 0.395 nan 8.360 nan 0.000 0.452 318 Y N 5.632 125.930 120.300 -0.004 0.000 2.313 318 Y HA 0.020 nan 4.550 nan 0.000 0.332 318 Y C -0.059 175.826 175.900 -0.025 0.000 1.071 318 Y CA -0.543 57.538 58.100 -0.032 0.000 1.169 318 Y CB 0.724 39.143 38.460 -0.069 0.000 1.192 318 Y HN 0.421 8.841 8.280 0.233 0.000 0.487 319 M N 7.264 126.497 119.600 -0.612 0.000 2.023 319 M HA 0.157 4.637 4.480 0.000 0.000 0.325 319 M C 0.858 176.677 176.300 -0.801 0.000 0.963 319 M CA -0.313 54.667 55.300 -0.534 0.000 0.928 319 M CB 0.615 33.053 32.600 -0.270 0.000 1.429 319 M HN 0.720 nan 8.290 nan 0.000 0.404 320 E N 3.033 122.750 120.200 -0.805 0.000 2.114 320 E HA -0.218 4.132 4.350 0.000 0.000 0.199 320 E C 0.852 177.282 176.600 -0.283 0.000 1.008 320 E CA 1.883 57.940 56.400 -0.571 0.000 0.810 320 E CB 0.331 29.908 29.700 -0.205 0.000 0.739 320 E HN 0.563 nan 8.360 nan 0.000 0.456 321 N N 0.052 118.591 118.700 -0.269 0.000 2.322 321 N HA 0.101 4.841 4.740 0.000 0.000 0.194 321 N C 0.538 175.981 175.510 -0.113 0.000 1.126 321 N CA 0.762 53.703 53.050 -0.181 0.000 0.845 321 N CB 0.589 38.827 38.487 -0.416 0.000 0.976 321 N HN 0.328 nan 8.380 nan 0.000 0.475 322 G N 0.663 109.370 108.800 -0.155 0.000 2.575 322 G HA2 -0.292 3.668 3.960 0.000 0.000 0.267 322 G HA3 -0.292 3.668 3.960 0.000 0.000 0.267 322 G C -0.313 174.552 174.900 -0.057 0.000 1.264 322 G CA -0.233 44.814 45.100 -0.088 0.000 0.935 322 G HN 0.270 nan 8.290 nan 0.000 0.568 323 S N 0.087 115.778 115.700 -0.015 0.000 2.549 323 S HA 0.267 4.737 4.470 0.000 0.000 0.283 323 S C 1.570 176.201 174.600 0.052 0.000 1.320 323 S CA 0.162 58.361 58.200 -0.002 0.000 1.058 323 S CB 1.389 64.586 63.200 -0.005 0.000 0.882 323 S HN 1.164 nan 8.310 nan 0.000 0.498 324 L N 5.755 127.002 121.223 0.039 0.000 2.042 324 L HA -0.065 4.275 4.340 0.000 0.000 0.210 324 L C 2.225 179.165 176.870 0.117 0.000 1.076 324 L CA 1.750 56.649 54.840 0.099 0.000 0.749 324 L CB -0.646 41.442 42.059 0.047 0.000 0.893 324 L HN 0.586 nan 8.230 nan 0.000 0.432 325 V N -0.305 119.651 119.914 0.069 0.000 2.469 325 V HA -0.284 3.836 4.120 0.000 0.000 0.251 325 V C 2.026 178.163 176.094 0.072 0.000 1.064 325 V CA 2.331 64.673 62.300 0.069 0.000 1.066 325 V CB -0.481 31.377 31.823 0.057 0.000 0.667 325 V HN 0.581 nan 8.190 nan 0.000 0.461 326 D N -0.962 119.484 120.400 0.076 0.000 2.149 326 D HA -0.099 4.542 4.640 0.000 0.000 0.206 326 D C 1.820 178.174 176.300 0.091 0.000 0.967 326 D CA 1.127 55.169 54.000 0.069 0.000 0.848 326 D CB -0.389 40.446 40.800 0.058 0.000 0.998 326 D HN 0.502 nan 8.370 nan 0.000 0.474 327 F N 2.028 121.978 119.950 0.000 0.000 2.120 327 F HA -0.164 4.363 4.527 0.000 0.000 0.300 327 F C 1.976 177.794 175.800 0.030 0.000 1.095 327 F CA 1.170 59.172 58.000 0.004 0.000 1.249 327 F CB -0.376 38.617 39.000 -0.013 0.000 0.995 327 F HN -0.124 nan 8.300 nan 0.000 0.480 328 L N -0.109 121.065 121.223 -0.082 0.000 2.353 328 L HA -0.187 4.153 4.340 0.000 0.000 0.220 328 L C 1.990 178.834 176.870 -0.043 0.000 1.133 328 L CA 1.246 56.024 54.840 -0.103 0.000 0.798 328 L CB -0.598 41.467 42.059 0.011 0.000 0.922 328 L HN 0.141 nan 8.230 nan 0.000 0.445 329 K N -0.686 119.672 120.400 -0.069 0.000 2.379 329 K HA 0.036 4.357 4.320 0.000 0.000 0.194 329 K C 1.053 177.588 176.600 -0.108 0.000 1.031 329 K CA 0.267 56.521 56.287 -0.056 0.000 1.037 329 K CB 0.120 32.611 32.500 -0.015 0.000 0.824 329 K HN 0.359 nan 8.250 nan 0.000 0.516 330 T N -1.102 113.340 114.554 -0.186 0.000 2.788 330 T HA 0.116 4.466 4.350 0.000 0.000 0.287 330 T C -1.995 172.596 174.700 -0.181 0.000 1.007 330 T CA -1.575 60.426 62.100 -0.165 0.000 1.005 330 T CB 1.013 69.781 68.868 -0.168 0.000 1.012 330 T HN -0.265 nan 8.240 nan 0.000 0.530 331 P HA -0.058 nan 4.420 nan 0.000 0.215 331 P C 1.843 179.076 177.300 -0.112 0.000 1.153 331 P CA 1.058 64.103 63.100 -0.093 0.000 0.853 331 P CB -0.095 31.576 31.700 -0.049 0.000 0.788 332 S N -0.688 114.936 115.700 -0.126 0.000 2.356 332 S HA -0.099 4.371 4.470 0.000 0.000 0.223 332 S C 2.213 176.664 174.600 -0.247 0.000 1.032 332 S CA 1.605 59.743 58.200 -0.104 0.000 1.005 332 S CB -1.511 61.709 63.200 0.033 0.000 0.867 332 S HN 0.261 nan 8.310 nan 0.000 0.449 333 G N 1.740 110.158 108.800 -0.637 0.000 2.418 333 G HA2 -0.157 3.803 3.960 0.000 0.000 0.217 333 G HA3 -0.157 3.803 3.960 0.000 0.000 0.217 333 G C 1.332 176.147 174.900 -0.142 0.000 1.158 333 G CA 0.710 45.408 45.100 -0.670 0.000 0.771 333 G HN 0.489 nan 8.290 nan 0.000 0.545 334 I N 0.364 120.840 120.570 -0.155 0.000 2.264 334 I HA -0.175 3.995 4.170 0.000 0.000 0.248 334 I C 2.563 178.609 176.117 -0.118 0.000 1.111 334 I CA 1.243 62.431 61.300 -0.187 0.000 1.382 334 I CB -0.124 37.755 38.000 -0.201 0.000 1.060 334 I HN 0.136 nan 8.210 nan 0.000 0.418 335 K N 0.705 121.068 120.400 -0.062 0.000 2.504 335 K HA 0.071 4.391 4.320 0.000 0.000 0.195 335 K C 0.478 177.101 176.600 0.039 0.000 1.036 335 K CA 0.280 56.557 56.287 -0.017 0.000 0.984 335 K CB -0.074 32.419 32.500 -0.012 0.000 0.788 335 K HN 0.287 nan 8.250 nan 0.000 0.488 336 L N 2.563 123.838 121.223 0.086 0.000 2.490 336 L HA -0.004 4.336 4.340 0.000 0.000 0.274 336 L C 0.968 177.909 176.870 0.119 0.000 1.201 336 L CA -0.188 54.721 54.840 0.114 0.000 0.869 336 L CB 0.061 42.200 42.059 0.133 0.000 1.123 336 L HN 0.210 nan 8.230 nan 0.000 0.484 337 T N -0.611 113.999 114.554 0.093 0.000 2.828 337 T HA 0.107 4.457 4.350 0.000 0.000 0.290 337 T C 1.107 175.859 174.700 0.086 0.000 1.019 337 T CA -0.713 61.438 62.100 0.086 0.000 1.031 337 T CB 1.333 70.250 68.868 0.081 0.000 1.001 337 T HN 0.486 nan 8.240 nan 0.000 0.531 338 I N 1.381 121.997 120.570 0.078 0.000 2.264 338 I HA -0.183 3.987 4.170 0.000 0.000 0.248 338 I C 2.320 178.492 176.117 0.092 0.000 1.111 338 I CA 1.450 62.790 61.300 0.068 0.000 1.382 338 I CB -0.833 37.197 38.000 0.051 0.000 1.060 338 I HN 0.873 nan 8.210 nan 0.000 0.418 339 N N 0.556 119.332 118.700 0.126 0.000 2.069 339 N HA -0.302 4.438 4.740 0.000 0.000 0.191 339 N C 2.008 177.634 175.510 0.193 0.000 1.031 339 N CA 1.711 54.897 53.050 0.227 0.000 0.852 339 N CB -0.108 38.521 38.487 0.237 0.000 1.018 339 N HN 0.246 nan 8.380 nan 0.000 0.423 340 K N 1.235 121.701 120.400 0.110 0.000 2.097 340 K HA 0.044 4.364 4.320 0.000 0.000 0.205 340 K C 2.193 178.766 176.600 -0.044 0.000 1.050 340 K CA 0.767 57.063 56.287 0.016 0.000 0.938 340 K CB -0.358 32.177 32.500 0.059 0.000 0.718 340 K HN 0.240 nan 8.250 nan 0.000 0.442 341 L N -0.008 121.212 121.223 -0.004 0.000 2.083 341 L HA -0.151 4.189 4.340 0.000 0.000 0.209 341 L C 1.990 178.837 176.870 -0.038 0.000 1.083 341 L CA 0.477 55.298 54.840 -0.033 0.000 0.752 341 L CB -0.496 41.536 42.059 -0.046 0.000 0.899 341 L HN 0.161 nan 8.230 nan 0.000 0.433 342 L N 0.134 121.357 121.223 0.001 0.000 2.056 342 L HA -0.216 4.124 4.340 0.000 0.000 0.207 342 L C 2.300 179.105 176.870 -0.107 0.000 1.078 342 L CA 1.800 56.666 54.840 0.044 0.000 0.749 342 L CB -1.131 41.045 42.059 0.194 0.000 0.901 342 L HN 0.315 nan 8.230 nan 0.000 0.433 343 D N -0.502 119.657 120.400 -0.402 0.000 2.092 343 D HA -0.253 4.388 4.640 0.000 0.000 0.193 343 D C 2.220 178.308 176.300 -0.354 0.000 0.994 343 D CA 1.689 55.188 54.000 -0.835 0.000 0.828 343 D CB -0.034 40.020 40.800 -1.242 0.000 0.963 343 D HN 0.261 nan 8.370 nan 0.000 0.450 344 M N 0.081 119.555 119.600 -0.211 0.000 2.149 344 M HA -0.118 4.363 4.480 0.000 0.000 0.261 344 M C 2.409 178.689 176.300 -0.034 0.000 1.064 344 M CA 1.662 56.900 55.300 -0.103 0.000 1.102 344 M CB -0.311 32.254 32.600 -0.059 0.000 1.369 344 M HN 0.131 nan 8.290 nan 0.000 0.408 345 A N 0.488 123.303 122.820 -0.009 0.000 1.902 345 A HA -0.054 4.266 4.320 0.000 0.000 0.217 345 A C 2.406 180.093 177.584 0.172 0.000 1.181 345 A CA 1.918 54.014 52.037 0.099 0.000 0.623 345 A CB -0.928 18.116 19.000 0.073 0.000 0.818 345 A HN 0.500 nan 8.150 nan 0.000 0.443 346 A N -0.613 122.238 122.820 0.051 0.000 1.902 346 A HA -0.219 4.101 4.320 0.000 0.000 0.217 346 A C 2.111 179.699 177.584 0.007 0.000 1.181 346 A CA 1.635 53.686 52.037 0.023 0.000 0.623 346 A CB -0.593 18.398 19.000 -0.014 0.000 0.818 346 A HN 0.665 nan 8.150 nan 0.000 0.443 347 Q N -0.568 119.220 119.800 -0.020 0.000 2.096 347 Q HA -0.143 4.198 4.340 0.000 0.000 0.204 347 Q C 2.038 178.040 176.000 0.003 0.000 0.982 347 Q CA 1.605 57.398 55.803 -0.015 0.000 0.850 347 Q CB -0.356 28.359 28.738 -0.039 0.000 0.901 347 Q HN 0.756 nan 8.270 nan 0.000 0.422 348 I N 0.535 121.133 120.570 0.046 0.000 2.252 348 I HA -0.236 3.934 4.170 0.000 0.000 0.245 348 I C 2.416 178.521 176.117 -0.021 0.000 1.102 348 I CA 0.898 62.240 61.300 0.069 0.000 1.385 348 I CB -0.375 37.757 38.000 0.220 0.000 1.064 348 I HN 0.137 nan 8.210 nan 0.000 0.414 349 A N 0.180 122.983 122.820 -0.028 0.000 1.972 349 A HA -0.257 4.063 4.320 0.000 0.000 0.219 349 A C 2.308 179.803 177.584 -0.148 0.000 1.169 349 A CA 1.847 53.738 52.037 -0.243 0.000 0.635 349 A CB -0.602 18.268 19.000 -0.216 0.000 0.810 349 A HN 0.522 nan 8.150 nan 0.000 0.446 350 E N -0.437 119.716 120.200 -0.077 0.000 2.072 350 E HA -0.098 4.252 4.350 0.000 0.000 0.191 350 E C 2.045 178.575 176.600 -0.117 0.000 0.985 350 E CA 1.015 57.383 56.400 -0.053 0.000 0.801 350 E CB -0.404 29.297 29.700 0.002 0.000 0.750 350 E HN 0.495 nan 8.360 nan 0.000 0.452 351 G N 0.877 109.602 108.800 -0.125 0.000 2.402 351 G HA2 -0.211 3.749 3.960 0.000 0.000 0.216 351 G HA3 -0.211 3.749 3.960 0.000 0.000 0.216 351 G C 1.515 176.303 174.900 -0.188 0.000 1.162 351 G CA 0.680 45.687 45.100 -0.155 0.000 0.777 351 G HN 0.168 nan 8.290 nan 0.000 0.539 352 M N 1.242 120.628 119.600 -0.357 0.000 2.229 352 M HA 0.104 4.584 4.480 0.000 0.000 0.264 352 M C 2.918 178.940 176.300 -0.465 0.000 1.063 352 M CA 0.965 55.859 55.300 -0.676 0.000 1.114 352 M CB -1.088 30.504 32.600 -1.681 0.000 1.387 352 M HN 0.321 nan 8.290 nan 0.000 0.420 353 A N -0.459 122.234 122.820 -0.211 0.000 1.969 353 A HA -0.181 4.139 4.320 0.000 0.000 0.218 353 A C 2.069 179.648 177.584 -0.007 0.000 1.169 353 A CA 1.137 53.170 52.037 -0.006 0.000 0.635 353 A CB -0.931 18.090 19.000 0.036 0.000 0.810 353 A HN 0.428 nan 8.150 nan 0.000 0.445 354 F N 0.650 120.469 119.950 -0.219 0.000 2.113 354 F HA -0.095 4.432 4.527 0.000 0.000 0.297 354 F C 1.894 177.629 175.800 -0.110 0.000 1.103 354 F CA 1.429 59.297 58.000 -0.221 0.000 1.248 354 F CB -0.286 38.395 39.000 -0.531 0.000 0.999 354 F HN 0.169 nan 8.300 nan 0.000 0.475 355 I N 0.432 120.890 120.570 -0.188 0.000 2.208 355 I HA -0.304 3.866 4.170 0.000 0.000 0.245 355 I C 2.541 178.602 176.117 -0.092 0.000 1.097 355 I CA 1.908 63.106 61.300 -0.171 0.000 1.363 355 I CB -0.632 37.351 38.000 -0.029 0.000 1.051 355 I HN 0.309 nan 8.210 nan 0.000 0.413 356 E N 1.504 121.671 120.200 -0.056 0.000 2.031 356 E HA -0.313 4.037 4.350 0.000 0.000 0.193 356 E C 1.972 178.565 176.600 -0.010 0.000 0.994 356 E CA 1.893 58.315 56.400 0.037 0.000 0.800 356 E CB -0.042 29.744 29.700 0.145 0.000 0.752 356 E HN 0.589 nan 8.360 nan 0.000 0.447 357 E N 0.265 120.431 120.200 -0.056 0.000 2.265 357 E HA -0.160 4.190 4.350 0.000 0.000 0.196 357 E C 1.641 178.178 176.600 -0.104 0.000 0.996 357 E CA 0.947 57.312 56.400 -0.059 0.000 0.832 357 E CB -0.060 29.627 29.700 -0.022 0.000 0.756 357 E HN 0.088 nan 8.360 nan 0.000 0.491 358 R N 0.454 120.840 120.500 -0.191 0.000 2.310 358 R HA 0.141 4.481 4.340 0.000 0.000 0.202 358 R C -0.030 176.269 176.300 -0.002 0.000 0.933 358 R CA 0.413 56.443 56.100 -0.116 0.000 1.054 358 R CB -0.719 29.434 30.300 -0.246 0.000 0.985 358 R HN 0.202 nan 8.270 nan 0.000 0.489 359 N N -0.711 117.967 118.700 -0.035 0.000 2.818 359 N HA -0.207 4.533 4.740 0.000 0.000 0.250 359 N C -1.067 174.334 175.510 -0.183 0.000 1.108 359 N CA 0.845 53.836 53.050 -0.098 0.000 0.745 359 N CB -1.676 36.721 38.487 -0.151 0.000 1.104 359 N HN 0.270 nan 8.380 nan 0.000 0.557 360 Y N 0.103 120.363 120.300 -0.066 0.000 2.568 360 Y HA 0.751 5.301 4.550 0.000 0.000 0.327 360 Y C 1.223 177.132 175.900 0.015 0.000 1.163 360 Y CA -0.892 57.189 58.100 -0.032 0.000 1.219 360 Y CB 1.169 39.600 38.460 -0.048 0.000 1.308 360 Y HN 0.073 nan 8.280 nan 0.000 0.503 361 I N -2.254 118.450 120.570 0.222 0.000 2.934 361 I HA 0.411 4.581 4.170 0.000 0.000 0.306 361 I C -0.052 176.184 176.117 0.198 0.000 1.110 361 I CA -0.799 60.614 61.300 0.189 0.000 1.019 361 I CB 2.476 40.566 38.000 0.150 0.000 1.227 361 I HN 0.644 nan 8.210 nan 0.000 0.434 362 H N 3.402 122.518 119.070 0.076 0.000 2.422 362 H HA 0.300 4.856 4.556 0.000 0.000 0.303 362 H C 0.679 175.990 175.328 -0.028 0.000 1.033 362 H CA 1.136 57.198 56.048 0.024 0.000 1.335 362 H CB 0.661 30.406 29.762 -0.028 0.000 1.458 362 H HN 0.796 nan 8.280 nan 0.000 0.556 363 R N -0.237 120.377 120.500 0.190 0.000 3.922 363 R HA -0.160 4.180 4.340 0.000 0.000 0.447 363 R C -0.582 175.820 176.300 0.172 0.000 1.035 363 R CA 1.190 57.320 56.100 0.049 0.000 1.289 363 R CB -1.499 28.564 30.300 -0.394 0.000 1.906 363 R HN 0.309 nan 8.270 nan 0.000 0.540 364 D N 0.265 120.880 120.400 0.359 0.000 2.914 364 D HA 0.114 4.754 4.640 0.000 0.000 0.349 364 D C -1.051 175.352 176.300 0.171 0.000 1.540 364 D CA -0.383 53.761 54.000 0.241 0.000 0.778 364 D CB 0.326 41.207 40.800 0.136 0.000 1.213 364 D HN 0.023 nan 8.370 nan 0.000 0.451 365 L N 2.756 124.054 121.223 0.125 0.000 2.407 365 L HA 0.379 4.719 4.340 0.000 0.000 0.282 365 L C 0.014 176.925 176.870 0.068 0.000 1.110 365 L CA 0.564 55.377 54.840 -0.045 0.000 0.863 365 L CB -0.363 41.727 42.059 0.051 0.000 1.207 365 L HN 0.195 nan 8.230 nan 0.000 0.454 366 R N 3.510 123.978 120.500 -0.054 0.000 2.716 366 R HA 0.693 5.033 4.340 0.000 0.000 0.271 366 R C 0.127 176.397 176.300 -0.050 0.000 1.028 366 R CA -0.377 55.676 56.100 -0.079 0.000 0.883 366 R CB 0.565 30.502 30.300 -0.605 0.000 1.250 366 R HN 0.272 nan 8.270 nan 0.000 0.465 367 A N 0.883 123.722 122.820 0.033 0.000 2.019 367 A HA -0.076 4.244 4.320 0.000 0.000 0.219 367 A C 2.108 179.677 177.584 -0.025 0.000 1.164 367 A CA 1.932 53.983 52.037 0.023 0.000 0.644 367 A CB -0.800 18.245 19.000 0.075 0.000 0.805 367 A HN 0.833 nan 8.150 nan 0.000 0.449 368 A N 0.035 122.807 122.820 -0.080 0.000 2.019 368 A HA -0.129 4.191 4.320 0.000 0.000 0.219 368 A C 1.496 179.031 177.584 -0.081 0.000 1.164 368 A CA 1.489 53.476 52.037 -0.083 0.000 0.644 368 A CB -0.367 18.554 19.000 -0.132 0.000 0.805 368 A HN 0.499 nan 8.150 nan 0.000 0.449 369 N N -0.154 118.486 118.700 -0.100 0.000 2.276 369 N HA 0.109 4.849 4.740 0.000 0.000 0.212 369 N C -0.707 174.738 175.510 -0.109 0.000 1.127 369 N CA -0.068 52.923 53.050 -0.099 0.000 0.834 369 N CB 0.636 39.069 38.487 -0.089 0.000 1.014 369 N HN 0.194 nan 8.380 nan 0.000 0.491 370 I N 1.311 121.834 120.570 -0.078 0.000 2.378 370 I HA 0.331 4.501 4.170 0.000 0.000 0.291 370 I C -1.520 174.560 176.117 -0.060 0.000 0.992 370 I CA -2.187 59.072 61.300 -0.068 0.000 1.154 370 I CB 0.689 38.664 38.000 -0.041 0.000 1.315 370 I HN -0.559 nan 8.210 nan 0.000 0.448 371 L N 6.228 127.410 121.223 -0.070 0.000 2.334 371 L HA 0.346 nan 4.340 nan 0.000 0.275 371 L C 0.164 176.955 176.870 -0.131 0.000 1.036 371 L CA -0.585 54.199 54.840 -0.093 0.000 0.807 371 L CB 1.489 43.496 42.059 -0.087 0.000 1.231 371 L HN 0.097 8.289 8.230 -0.063 0.000 0.438 372 V N 2.813 122.609 119.914 -0.196 0.000 2.417 372 V HA 0.564 4.684 4.120 0.000 0.000 0.291 372 V C 0.405 176.311 176.094 -0.314 0.000 1.024 372 V CA -0.541 61.581 62.300 -0.297 0.000 0.861 372 V CB 1.435 32.945 31.823 -0.522 0.000 0.985 372 V HN 0.804 nan 8.190 nan 0.000 0.436 373 S N 2.425 117.968 115.700 -0.262 0.000 2.655 373 S HA 0.140 4.610 4.470 0.000 0.000 0.265 373 S C 1.052 175.518 174.600 -0.223 0.000 1.240 373 S CA 0.104 58.172 58.200 -0.220 0.000 0.986 373 S CB 0.867 63.983 63.200 -0.141 0.000 0.985 373 S HN 0.862 nan 8.310 nan 0.000 0.562 374 D N -0.041 120.269 120.400 -0.151 0.000 2.264 374 D HA -0.139 4.502 4.640 0.000 0.000 0.208 374 D C 1.449 177.701 176.300 -0.081 0.000 0.966 374 D CA 1.546 55.486 54.000 -0.100 0.000 0.864 374 D CB -1.008 39.772 40.800 -0.034 0.000 0.933 374 D HN 0.693 nan 8.370 nan 0.000 0.499 375 T N -1.815 112.690 114.554 -0.082 0.000 3.206 375 T HA 0.318 4.668 4.350 0.000 0.000 0.253 375 T C 1.265 175.917 174.700 -0.080 0.000 1.042 375 T CA -0.443 61.624 62.100 -0.056 0.000 0.931 375 T CB -0.679 68.169 68.868 -0.033 0.000 1.029 375 T HN 0.264 nan 8.240 nan 0.000 0.564 376 L N 0.797 121.928 121.223 -0.154 0.000 3.865 376 L HA -0.178 4.162 4.340 0.000 0.000 0.408 376 L C 0.395 177.176 176.870 -0.149 0.000 1.209 376 L CA 0.352 55.072 54.840 -0.199 0.000 0.940 376 L CB -2.975 39.028 42.059 -0.093 0.000 1.971 376 L HN 0.688 nan 8.230 nan 0.000 0.899 377 S N -1.809 113.809 115.700 -0.137 0.000 2.617 377 S HA 0.724 5.194 4.470 0.000 0.000 0.283 377 S C -0.002 174.527 174.600 -0.118 0.000 1.189 377 S CA -0.780 57.357 58.200 -0.104 0.000 1.036 377 S CB 2.402 65.559 63.200 -0.072 0.000 1.014 377 S HN 0.257 nan 8.310 nan 0.000 0.522 378 C N 1.869 121.116 119.300 -0.088 0.000 2.391 378 C HA 0.762 5.222 4.460 0.000 0.000 0.339 378 C C 0.116 175.079 174.990 -0.045 0.000 1.205 378 C CA -0.741 58.231 59.018 -0.077 0.000 1.937 378 C CB 0.823 28.529 27.740 -0.057 0.000 2.341 378 C HN 0.922 nan 8.230 nan 0.000 0.516 379 K N 1.524 121.900 120.400 -0.040 0.000 2.502 379 K HA 0.519 4.839 4.320 0.000 0.000 0.257 379 K C -0.297 176.299 176.600 -0.007 0.000 0.938 379 K CA -0.208 56.077 56.287 -0.003 0.000 0.819 379 K CB 1.536 34.043 32.500 0.012 0.000 1.333 379 K HN 0.226 nan 8.250 nan 0.000 0.434 380 I N 2.819 123.401 120.570 0.020 0.000 2.496 380 I HA 0.171 4.342 4.170 0.000 0.000 0.285 380 I C 0.569 176.671 176.117 -0.026 0.000 1.080 380 I CA 0.093 61.367 61.300 -0.044 0.000 1.404 380 I CB 0.301 38.278 38.000 -0.038 0.000 1.403 380 I HN 0.242 nan 8.210 nan 0.000 0.539 381 A N 4.219 126.928 122.820 -0.186 0.000 2.483 381 A HA 0.573 4.893 4.320 0.000 0.000 0.286 381 A C -0.535 176.813 177.584 -0.393 0.000 1.207 381 A CA -0.460 51.459 52.037 -0.196 0.000 0.764 381 A CB 1.169 20.140 19.000 -0.050 0.000 1.341 381 A HN 0.744 nan 8.150 nan 0.000 0.428 382 D N -1.372 118.869 120.400 -0.265 0.000 3.620 382 D HA -0.150 4.490 4.640 0.000 0.000 0.237 382 D C -0.767 175.238 176.300 -0.492 0.000 1.111 382 D CA 0.677 54.542 54.000 -0.225 0.000 1.070 382 D CB -1.126 39.599 40.800 -0.125 0.000 0.891 382 D HN 0.431 nan 8.370 nan 0.000 0.412 383 F N 0.611 120.456 119.950 -0.176 0.000 2.701 383 F HA 0.327 4.854 4.527 0.000 0.000 0.295 383 F C 2.256 177.909 175.800 -0.244 0.000 1.165 383 F CA 0.125 57.949 58.000 -0.294 0.000 1.399 383 F CB 0.424 39.301 39.000 -0.205 0.000 0.996 383 F HN 0.359 nan 8.300 nan 0.000 0.513 384 G N 0.371 109.101 108.800 -0.117 0.000 2.442 384 G HA2 -0.194 3.766 3.960 0.000 0.000 0.219 384 G HA3 -0.194 3.766 3.960 0.000 0.000 0.219 384 G C 1.497 176.348 174.900 -0.081 0.000 1.141 384 G CA 0.651 45.704 45.100 -0.079 0.000 0.763 384 G HN 0.413 nan 8.290 nan 0.000 0.554 385 L N 0.667 121.809 121.223 -0.136 0.000 2.607 385 L HA 0.366 4.706 4.340 0.000 0.000 0.228 385 L C 1.686 178.475 176.870 -0.135 0.000 1.123 385 L CA -0.400 54.371 54.840 -0.116 0.000 0.890 385 L CB -0.044 41.957 42.059 -0.097 0.000 1.103 385 L HN 0.207 nan 8.230 nan 0.000 0.468 386 A N 1.111 123.846 122.820 -0.142 0.000 2.498 386 A HA 0.433 4.753 4.320 0.000 0.000 0.239 386 A C 0.034 177.653 177.584 0.057 0.000 1.068 386 A CA 0.271 52.287 52.037 -0.035 0.000 0.766 386 A CB 0.194 19.233 19.000 0.065 0.000 1.003 386 A HN 0.198 nan 8.150 nan 0.000 0.497 387 R N 0.560 121.132 120.500 0.121 0.000 2.668 387 R HA 0.379 4.719 4.340 0.000 0.000 0.272 387 R C -1.580 174.739 176.300 0.032 0.000 1.019 387 R CA -0.999 55.154 56.100 0.088 0.000 0.894 387 R CB 1.290 31.588 30.300 -0.004 0.000 1.228 387 R HN 0.643 nan 8.270 nan 0.000 0.460 388 L N 3.286 124.403 121.223 -0.177 0.000 2.313 388 L HA 0.330 4.670 4.340 0.000 0.000 0.282 388 L C -0.361 176.325 176.870 -0.307 0.000 1.092 388 L CA -0.062 54.404 54.840 -0.623 0.000 0.831 388 L CB 0.338 42.037 42.059 -0.600 0.000 1.159 388 L HN 0.404 nan 8.230 nan 0.000 0.442 389 I N 6.135 126.533 120.570 -0.286 0.000 2.294 389 I HA 0.134 4.304 4.170 0.000 0.000 0.295 389 I C 1.286 177.323 176.117 -0.134 0.000 1.098 389 I CA 0.056 61.272 61.300 -0.141 0.000 1.277 389 I CB 0.469 38.420 38.000 -0.083 0.000 1.434 389 I HN 0.717 nan 8.210 nan 0.000 0.498 390 E N 3.809 123.949 120.200 -0.099 0.000 2.016 390 E HA -0.096 4.254 4.350 0.000 0.000 0.190 390 E C 0.519 177.088 176.600 -0.053 0.000 0.985 390 E CA 1.146 57.499 56.400 -0.078 0.000 0.802 390 E CB 0.441 30.106 29.700 -0.058 0.000 0.762 390 E HN 0.582 nan 8.360 nan 0.000 0.448 391 D N -0.499 119.880 120.400 -0.036 0.000 2.311 391 D HA 0.266 4.906 4.640 0.000 0.000 0.278 391 D C 0.993 177.282 176.300 -0.018 0.000 1.189 391 D CA 0.325 54.311 54.000 -0.023 0.000 1.117 391 D CB 0.331 41.123 40.800 -0.014 0.000 1.168 391 D HN 0.053 nan 8.370 nan 0.000 0.509 392 A N -0.497 122.320 122.820 -0.005 0.000 2.303 392 A HA 0.163 4.483 4.320 0.000 0.000 0.217 392 A C 0.650 178.246 177.584 0.021 0.000 1.205 392 A CA 0.372 52.411 52.037 0.005 0.000 0.875 392 A CB 0.467 19.471 19.000 0.006 0.000 0.910 392 A HN 0.385 nan 8.150 nan 0.000 0.501 396 A N 2.780 125.760 122.820 0.266 0.000 2.346 396 A HA 0.756 5.076 4.320 0.000 0.000 0.252 396 A C 0.557 178.265 177.584 0.206 0.000 1.089 396 A CA -0.410 51.797 52.037 0.283 0.000 0.797 396 A CB 0.255 19.578 19.000 0.539 0.000 1.047 396 A HN 0.906 nan 8.150 nan 0.000 0.494 397 R N -0.033 120.564 120.500 0.162 0.000 2.457 397 R HA 0.553 4.893 4.340 0.000 0.000 0.284 397 R C 1.009 177.372 176.300 0.106 0.000 1.024 397 R CA 0.723 56.889 56.100 0.111 0.000 1.025 397 R CB -0.185 30.159 30.300 0.073 0.000 1.063 397 R HN 0.974 nan 8.270 nan 0.000 0.493 398 E N 2.437 122.687 120.200 0.084 0.000 2.446 398 E HA -0.307 4.043 4.350 0.000 0.000 0.248 398 E C 1.524 178.161 176.600 0.063 0.000 1.081 398 E CA 2.517 58.960 56.400 0.070 0.000 1.143 398 E CB -1.810 27.919 29.700 0.048 0.000 1.012 398 E HN 0.902 nan 8.360 nan 0.000 0.487 399 G N -0.581 108.243 108.800 0.040 0.000 3.141 399 G HA2 0.469 4.429 3.960 0.000 0.000 0.218 399 G HA3 0.469 4.429 3.960 0.000 0.000 0.218 399 G C 0.740 175.632 174.900 -0.013 0.000 1.170 399 G CA 0.765 45.874 45.100 0.016 0.000 0.769 399 G HN 1.134 nan 8.290 nan 0.000 0.546 400 A N 0.198 123.021 122.820 0.004 0.000 2.520 400 A HA 0.565 4.885 4.320 0.000 0.000 0.245 400 A C 0.645 178.084 177.584 -0.242 0.000 1.072 400 A CA 0.587 52.551 52.037 -0.121 0.000 0.761 400 A CB -0.020 19.000 19.000 0.033 0.000 1.004 400 A HN 0.680 nan 8.150 nan 0.000 0.499 401 K N 1.815 121.931 120.400 -0.473 0.000 2.259 401 K HA 0.784 5.104 4.320 0.000 0.000 0.252 401 K C -1.056 175.123 176.600 -0.701 0.000 0.936 401 K CA -0.437 55.634 56.287 -0.361 0.000 0.810 401 K CB 1.080 33.483 32.500 -0.162 0.000 1.143 401 K HN 0.650 nan 8.250 nan 0.000 0.427 402 F N 0.493 120.505 119.950 0.103 0.000 2.603 402 F HA 0.512 5.039 4.527 0.000 0.000 0.317 402 F C -2.137 173.747 175.800 0.140 0.000 1.066 402 F CA -2.576 55.507 58.000 0.139 0.000 0.941 402 F CB 2.291 41.429 39.000 0.230 0.000 1.291 402 F HN 0.312 nan 8.300 nan 0.000 0.472 403 P HA 0.115 nan 4.420 nan 0.000 0.260 403 P C 0.967 178.497 177.300 0.383 0.000 1.207 403 P CA 0.117 63.429 63.100 0.355 0.000 0.780 403 P CB 0.251 32.194 31.700 0.404 0.000 0.789 404 I N 3.227 123.949 120.570 0.254 0.000 2.163 404 I HA -0.253 3.917 4.170 0.000 0.000 0.243 404 I C 1.772 177.974 176.117 0.143 0.000 1.085 404 I CA 1.788 63.175 61.300 0.145 0.000 1.347 404 I CB -0.776 37.251 38.000 0.044 0.000 1.044 404 I HN 0.449 nan 8.210 nan 0.000 0.408 405 K N -0.828 119.673 120.400 0.168 0.000 2.280 405 K HA -0.186 4.134 4.320 0.000 0.000 0.202 405 K C 1.835 178.464 176.600 0.048 0.000 1.047 405 K CA 1.139 57.457 56.287 0.051 0.000 0.942 405 K CB -0.037 32.386 32.500 -0.128 0.000 0.739 405 K HN 0.461 nan 8.250 nan 0.000 0.457 406 W N 0.962 122.431 121.300 0.282 0.000 3.058 406 W HA 0.116 4.776 4.660 0.000 0.000 0.306 406 W C 0.085 176.810 176.519 0.343 0.000 1.188 406 W CA -0.048 57.495 57.345 0.330 0.000 1.651 406 W CB 0.476 30.091 29.460 0.258 0.000 1.051 406 W HN -0.178 nan 8.180 nan 0.000 0.592 407 T N 1.393 116.176 114.554 0.382 0.000 2.882 407 T HA 0.510 4.860 4.350 0.000 0.000 0.287 407 T C 0.306 174.820 174.700 -0.311 0.000 0.992 407 T CA -0.373 61.806 62.100 0.132 0.000 1.076 407 T CB 2.112 71.052 68.868 0.120 0.000 0.961 407 T HN -0.039 nan 8.240 nan 0.000 0.490 408 A N 4.279 126.796 122.820 -0.506 0.000 2.462 408 A HA 0.376 4.696 4.320 0.000 0.000 0.243 408 A C -1.200 175.876 177.584 -0.848 0.000 1.076 408 A CA -1.188 50.234 52.037 -1.025 0.000 0.773 408 A CB -0.178 18.528 19.000 -0.489 0.000 1.010 408 A HN 0.545 nan 8.150 nan 0.000 0.493 409 P HA -0.231 nan 4.420 nan 0.000 0.216 409 P C 1.340 178.327 177.300 -0.521 0.000 1.153 409 P CA 1.690 64.416 63.100 -0.624 0.000 0.858 409 P CB 0.083 31.456 31.700 -0.546 0.000 0.789 410 E N 0.107 120.034 120.200 -0.456 0.000 2.204 410 E HA -0.145 4.206 4.350 0.000 0.000 0.195 410 E C 1.771 178.114 176.600 -0.429 0.000 0.990 410 E CA 1.630 57.811 56.400 -0.365 0.000 0.821 410 E CB -1.022 28.590 29.700 -0.148 0.000 0.750 410 E HN 0.193 nan 8.360 nan 0.000 0.477 411 A N 1.456 123.934 122.820 -0.569 0.000 1.935 411 A HA 0.087 4.407 4.320 0.000 0.000 0.214 411 A C 2.348 179.633 177.584 -0.498 0.000 1.178 411 A CA 0.652 52.207 52.037 -0.803 0.000 0.640 411 A CB -0.426 17.728 19.000 -1.410 0.000 0.825 411 A HN 0.198 nan 8.150 nan 0.000 0.447 412 I N 0.246 120.580 120.570 -0.393 0.000 2.202 412 I HA -0.238 3.932 4.170 0.000 0.000 0.242 412 I C 2.155 178.130 176.117 -0.235 0.000 1.091 412 I CA 1.141 62.313 61.300 -0.215 0.000 1.368 412 I CB -0.368 37.502 38.000 -0.217 0.000 1.058 412 I HN 0.295 nan 8.210 nan 0.000 0.410 413 N N 0.283 118.727 118.700 -0.428 0.000 2.109 413 N HA -0.147 4.593 4.740 0.000 0.000 0.188 413 N C 1.380 176.592 175.510 -0.498 0.000 1.034 413 N CA 1.613 54.304 53.050 -0.598 0.000 0.846 413 N CB -0.253 37.575 38.487 -1.098 0.000 1.010 413 N HN 0.357 nan 8.380 nan 0.000 0.425 414 Y N -1.031 119.209 120.300 -0.101 0.000 2.481 414 Y HA 0.411 4.961 4.550 0.000 0.000 0.247 414 Y C 1.613 177.483 175.900 -0.050 0.000 1.151 414 Y CA -0.350 57.709 58.100 -0.068 0.000 1.238 414 Y CB -0.083 38.332 38.460 -0.075 0.000 1.179 414 Y HN 0.098 nan 8.280 nan 0.000 0.524 415 G N 0.980 109.777 108.800 -0.005 0.000 2.168 415 G HA2 -0.314 3.646 3.960 0.000 0.000 0.263 415 G HA3 -0.314 3.646 3.960 0.000 0.000 0.263 415 G C 0.319 175.229 174.900 0.016 0.000 0.977 415 G CA 0.592 45.725 45.100 0.055 0.000 0.659 415 G HN 0.467 nan 8.290 nan 0.000 0.533 416 T N -1.132 113.366 114.554 -0.093 0.000 2.743 416 T HA 0.675 5.025 4.350 0.000 0.000 0.293 416 T C -0.330 174.207 174.700 -0.271 0.000 0.945 416 T CA -0.612 61.454 62.100 -0.055 0.000 1.030 416 T CB 1.347 70.225 68.868 0.017 0.000 0.912 416 T HN 0.269 nan 8.240 nan 0.000 0.483 417 F N 2.210 122.133 119.950 -0.046 0.000 2.495 417 F HA 0.660 5.187 4.527 0.000 0.000 0.327 417 F C 0.959 176.757 175.800 -0.003 0.000 1.103 417 F CA -0.513 57.457 58.000 -0.050 0.000 0.949 417 F CB 2.585 41.536 39.000 -0.082 0.000 1.142 417 F HN 0.961 nan 8.300 nan 0.000 0.457 418 T N -0.463 114.208 114.554 0.195 0.000 2.778 418 T HA 0.345 4.695 4.350 0.000 0.000 0.293 418 T C 0.371 175.181 174.700 0.184 0.000 1.144 418 T CA -0.627 61.561 62.100 0.147 0.000 1.010 418 T CB 1.155 70.075 68.868 0.087 0.000 1.325 418 T HN 0.405 nan 8.240 nan 0.000 0.515 419 I N 0.768 121.438 120.570 0.166 0.000 2.567 419 I HA 0.022 4.192 4.170 0.000 0.000 0.257 419 I C 1.849 178.107 176.117 0.234 0.000 1.184 419 I CA 1.366 62.806 61.300 0.232 0.000 1.451 419 I CB -0.479 37.648 38.000 0.211 0.000 1.089 419 I HN 0.507 nan 8.210 nan 0.000 0.441 420 K N -0.030 120.458 120.400 0.147 0.000 2.288 420 K HA 0.092 4.412 4.320 0.000 0.000 0.201 420 K C 2.100 178.811 176.600 0.185 0.000 1.048 420 K CA 0.984 57.338 56.287 0.112 0.000 0.956 420 K CB -0.391 32.153 32.500 0.074 0.000 0.746 420 K HN 0.332 nan 8.250 nan 0.000 0.461 421 S N 1.594 117.410 115.700 0.194 0.000 2.387 421 S HA -0.089 4.381 4.470 0.000 0.000 0.226 421 S C 1.318 176.133 174.600 0.359 0.000 1.026 421 S CA 1.027 59.350 58.200 0.205 0.000 0.972 421 S CB -0.107 63.156 63.200 0.105 0.000 0.814 421 S HN 0.250 nan 8.310 nan 0.000 0.477 422 D N 1.480 122.116 120.400 0.393 0.000 2.144 422 D HA -0.040 4.600 4.640 0.000 0.000 0.199 422 D C 2.044 178.704 176.300 0.600 0.000 0.984 422 D CA 0.603 54.902 54.000 0.499 0.000 0.834 422 D CB -0.504 40.599 40.800 0.505 0.000 0.955 422 D HN 0.161 nan 8.370 nan 0.000 0.465 423 V N 0.946 121.075 119.914 0.359 0.000 2.287 423 V HA -0.232 3.888 4.120 0.000 0.000 0.248 423 V C 2.201 178.470 176.094 0.293 0.000 1.053 423 V CA 1.502 63.819 62.300 0.029 0.000 1.027 423 V CB -0.502 31.166 31.823 -0.258 0.000 0.646 423 V HN 0.409 nan 8.190 nan 0.000 0.447 424 W N 1.115 122.541 121.300 0.209 0.000 2.335 424 W HA -0.227 4.433 4.660 0.000 0.000 0.311 424 W C 2.574 179.346 176.519 0.422 0.000 1.213 424 W CA 2.263 59.807 57.345 0.333 0.000 1.274 424 W CB -0.615 29.005 29.460 0.267 0.000 1.148 424 W HN 0.350 nan 8.180 nan 0.000 0.498 425 S N 0.669 116.812 115.700 0.738 0.000 2.383 425 S HA -0.244 4.226 4.470 0.000 0.000 0.229 425 S C 1.552 176.470 174.600 0.530 0.000 1.030 425 S CA 1.637 60.230 58.200 0.654 0.000 1.002 425 S CB -1.062 62.481 63.200 0.571 0.000 0.829 425 S HN 0.320 nan 8.310 nan 0.000 0.467 426 F N 2.593 122.757 119.950 0.357 0.000 2.134 426 F HA -0.003 4.524 4.527 0.000 0.000 0.299 426 F C 2.294 178.172 175.800 0.131 0.000 1.097 426 F CA 1.167 59.325 58.000 0.263 0.000 1.264 426 F CB -0.988 38.224 39.000 0.353 0.000 1.001 426 F HN 0.216 nan 8.300 nan 0.000 0.479 427 G N 0.999 109.825 108.800 0.043 0.000 2.440 427 G HA2 -0.233 3.727 3.960 0.000 0.000 0.218 427 G HA3 -0.233 3.727 3.960 0.000 0.000 0.218 427 G C 1.649 176.560 174.900 0.018 0.000 1.154 427 G CA 1.096 46.012 45.100 -0.306 0.000 0.767 427 G HN 0.346 nan 8.290 nan 0.000 0.552 428 I N 0.713 121.470 120.570 0.311 0.000 2.226 428 I HA -0.067 4.103 4.170 0.000 0.000 0.245 428 I C 2.678 178.847 176.117 0.086 0.000 1.100 428 I CA 0.651 62.056 61.300 0.176 0.000 1.374 428 I CB -1.212 36.798 38.000 0.017 0.000 1.057 428 I HN 0.177 nan 8.210 nan 0.000 0.413 429 L N 0.576 121.877 121.223 0.129 0.000 2.042 429 L HA -0.228 4.112 4.340 0.000 0.000 0.210 429 L C 2.605 179.409 176.870 -0.110 0.000 1.076 429 L CA 1.372 56.257 54.840 0.075 0.000 0.749 429 L CB -0.159 41.924 42.059 0.040 0.000 0.893 429 L HN 0.154 nan 8.230 nan 0.000 0.432 430 L N -0.552 120.492 121.223 -0.298 0.000 2.079 430 L HA -0.244 4.097 4.340 0.000 0.000 0.210 430 L C 2.717 179.518 176.870 -0.115 0.000 1.081 430 L CA 1.905 56.578 54.840 -0.278 0.000 0.752 430 L CB -1.142 40.703 42.059 -0.357 0.000 0.896 430 L HN 0.522 nan 8.230 nan 0.000 0.433 431 T N -3.235 111.289 114.554 -0.050 0.000 2.821 431 T HA -0.175 4.175 4.350 0.000 0.000 0.267 431 T C 1.572 176.264 174.700 -0.014 0.000 1.046 431 T CA 1.190 63.283 62.100 -0.011 0.000 1.139 431 T CB -0.271 68.595 68.868 -0.004 0.000 0.871 431 T HN 0.403 nan 8.240 nan 0.000 0.454 432 E N 0.832 121.040 120.200 0.014 0.000 2.153 432 E HA 0.005 4.355 4.350 0.000 0.000 0.194 432 E C 2.150 178.746 176.600 -0.007 0.000 0.988 432 E CA 1.113 57.544 56.400 0.052 0.000 0.811 432 E CB -0.334 29.455 29.700 0.148 0.000 0.746 432 E HN 0.563 nan 8.360 nan 0.000 0.466 433 I N 0.358 120.898 120.570 -0.050 0.000 2.202 433 I HA -0.214 3.956 4.170 0.000 0.000 0.242 433 I C 2.440 178.452 176.117 -0.174 0.000 1.091 433 I CA 0.666 61.902 61.300 -0.108 0.000 1.368 433 I CB -0.092 37.846 38.000 -0.102 0.000 1.058 433 I HN -0.002 nan 8.210 nan 0.000 0.410 434 V N 0.769 120.621 119.914 -0.104 0.000 2.667 434 V HA -0.187 3.933 4.120 0.000 0.000 0.252 434 V C 2.208 178.293 176.094 -0.016 0.000 1.065 434 V CA 2.261 64.516 62.300 -0.075 0.000 1.083 434 V CB -0.514 31.293 31.823 -0.027 0.000 0.692 434 V HN 0.656 nan 8.190 nan 0.000 0.468 435 T N -3.737 110.819 114.554 0.003 0.000 3.163 435 T HA 0.092 4.442 4.350 0.000 0.000 0.252 435 T C 0.617 175.410 174.700 0.156 0.000 1.056 435 T CA 0.029 62.175 62.100 0.077 0.000 0.947 435 T CB -0.498 68.394 68.868 0.041 0.000 1.016 435 T HN 0.656 nan 8.240 nan 0.000 0.554 436 H N 0.856 119.926 119.070 -0.000 0.000 2.692 436 H HA -0.189 4.367 4.556 0.000 0.000 0.316 436 H C 1.415 176.748 175.328 0.007 0.000 1.176 436 H CA 0.855 56.899 56.048 -0.006 0.000 1.142 436 H CB -1.762 27.982 29.762 -0.031 0.000 1.475 436 H HN 0.909 nan 8.280 nan 0.000 0.423 437 G N 0.065 108.911 108.800 0.076 0.000 2.141 437 G HA2 -0.315 3.646 3.960 0.000 0.000 0.231 437 G HA3 -0.315 3.646 3.960 0.000 0.000 0.231 437 G C 0.305 175.265 174.900 0.100 0.000 0.984 437 G CA 0.373 45.526 45.100 0.089 0.000 0.660 437 G HN 0.667 nan 8.290 nan 0.000 0.525 438 R N -0.065 120.486 120.500 0.086 0.000 2.641 438 R HA 0.546 4.887 4.340 0.000 0.000 0.269 438 R C 0.848 177.204 176.300 0.094 0.000 1.074 438 R CA -0.596 55.549 56.100 0.076 0.000 1.133 438 R CB 0.184 30.511 30.300 0.046 0.000 1.029 438 R HN 0.247 nan 8.270 nan 0.000 0.488 439 I N 5.645 126.274 120.570 0.098 0.000 2.648 439 I HA 0.079 4.249 4.170 0.000 0.000 0.284 439 I C -1.574 174.538 176.117 -0.007 0.000 1.153 439 I CA -1.602 59.765 61.300 0.112 0.000 1.426 439 I CB 0.812 38.890 38.000 0.129 0.000 1.381 439 I HN 0.545 nan 8.210 nan 0.000 0.571 440 P HA -0.034 nan 4.420 nan 0.000 0.270 440 P C -0.918 176.303 177.300 -0.132 0.000 1.223 440 P CA -0.017 62.904 63.100 -0.298 0.000 0.785 440 P CB 0.171 31.504 31.700 -0.612 0.000 0.923 441 Y N -2.888 117.319 120.300 -0.155 0.000 3.027 441 Y HA -0.157 4.393 4.550 0.000 0.000 0.195 441 Y C -1.766 174.091 175.900 -0.072 0.000 1.381 441 Y CA -0.263 57.767 58.100 -0.118 0.000 1.015 441 Y CB -2.937 35.442 38.460 -0.136 0.000 1.329 441 Y HN 0.390 nan 8.280 nan 0.000 0.462 442 P HA 0.168 nan 4.420 nan 0.000 0.260 442 P C 1.087 178.410 177.300 0.039 0.000 1.172 442 P CA 2.132 65.249 63.100 0.029 0.000 0.760 442 P CB 0.613 32.314 31.700 0.003 0.000 0.773 443 G N 2.027 110.849 108.800 0.036 0.000 2.162 443 G HA2 -0.269 3.691 3.960 0.000 0.000 0.260 443 G HA3 -0.269 3.691 3.960 0.000 0.000 0.260 443 G C -0.012 174.906 174.900 0.030 0.000 0.976 443 G CA -0.098 45.019 45.100 0.029 0.000 0.655 443 G HN 0.470 nan 8.290 nan 0.000 0.533 444 M N 1.291 120.915 119.600 0.040 0.000 2.456 444 M HA 0.523 5.003 4.480 0.000 0.000 0.324 444 M C 0.789 177.091 176.300 0.003 0.000 1.124 444 M CA -0.336 54.975 55.300 0.019 0.000 0.959 444 M CB 2.057 34.670 32.600 0.022 0.000 1.692 444 M HN 0.315 nan 8.290 nan 0.000 0.444 445 T N -2.051 112.494 114.554 -0.014 0.000 2.824 445 T HA 0.305 4.655 4.350 0.000 0.000 0.277 445 T C 0.859 175.526 174.700 -0.054 0.000 0.975 445 T CA -0.744 61.345 62.100 -0.017 0.000 0.966 445 T CB 0.656 69.516 68.868 -0.013 0.000 1.054 445 T HN 0.570 nan 8.240 nan 0.000 0.533 446 N N 1.442 120.116 118.700 -0.043 0.000 2.069 446 N HA -0.009 4.731 4.740 0.000 0.000 0.191 446 N C -0.987 174.466 175.510 -0.095 0.000 1.031 446 N CA 1.057 54.063 53.050 -0.073 0.000 0.852 446 N CB -1.742 36.728 38.487 -0.029 0.000 1.018 446 N HN 0.533 nan 8.380 nan 0.000 0.423 447 P HA -0.074 nan 4.420 nan 0.000 0.216 447 P C 1.143 178.396 177.300 -0.079 0.000 1.153 447 P CA 1.203 64.263 63.100 -0.066 0.000 0.848 447 P CB 0.059 31.734 31.700 -0.042 0.000 0.787 448 E N -0.784 119.373 120.200 -0.073 0.000 2.110 448 E HA -0.117 4.233 4.350 0.000 0.000 0.193 448 E C 1.932 178.462 176.600 -0.117 0.000 0.988 448 E CA 0.944 57.303 56.400 -0.068 0.000 0.804 448 E CB -0.529 29.146 29.700 -0.041 0.000 0.745 448 E HN 0.030 nan 8.360 nan 0.000 0.458 449 V N 1.419 121.210 119.914 -0.204 0.000 2.295 449 V HA -0.272 3.848 4.120 0.000 0.000 0.246 449 V C 2.224 178.148 176.094 -0.284 0.000 1.049 449 V CA 1.569 63.632 62.300 -0.396 0.000 1.024 449 V CB -0.367 31.070 31.823 -0.643 0.000 0.648 449 V HN 0.276 nan 8.190 nan 0.000 0.447 450 I N -0.416 120.031 120.570 -0.207 0.000 2.179 450 I HA -0.320 3.850 4.170 0.000 0.000 0.242 450 I C 2.708 178.752 176.117 -0.121 0.000 1.088 450 I CA 1.651 62.856 61.300 -0.158 0.000 1.357 450 I CB -0.433 37.489 38.000 -0.130 0.000 1.051 450 I HN 0.385 nan 8.210 nan 0.000 0.409 451 Q N 0.524 120.262 119.800 -0.104 0.000 2.061 451 Q HA -0.225 4.115 4.340 0.000 0.000 0.204 451 Q C 2.031 177.972 176.000 -0.098 0.000 0.984 451 Q CA 1.809 57.559 55.803 -0.088 0.000 0.846 451 Q CB -0.332 28.366 28.738 -0.067 0.000 0.902 451 Q HN 0.585 nan 8.270 nan 0.000 0.421 452 N N 0.298 118.958 118.700 -0.065 0.000 2.084 452 N HA -0.137 4.603 4.740 0.000 0.000 0.190 452 N C 1.946 177.448 175.510 -0.014 0.000 1.030 452 N CA 0.858 53.905 53.050 -0.005 0.000 0.849 452 N CB -0.090 38.477 38.487 0.134 0.000 1.012 452 N HN 0.171 nan 8.380 nan 0.000 0.423 453 L N 1.452 122.660 121.223 -0.025 0.000 2.042 453 L HA -0.168 4.172 4.340 0.000 0.000 0.210 453 L C 2.008 178.871 176.870 -0.012 0.000 1.076 453 L CA 1.342 56.194 54.840 0.020 0.000 0.749 453 L CB -0.396 41.663 42.059 -0.000 0.000 0.893 453 L HN 0.188 nan 8.230 nan 0.000 0.432 454 E N -0.223 119.937 120.200 -0.066 0.000 2.268 454 E HA -0.168 4.182 4.350 0.000 0.000 0.195 454 E C 2.124 178.666 176.600 -0.096 0.000 0.995 454 E CA 0.538 56.894 56.400 -0.073 0.000 0.836 454 E CB 0.041 29.692 29.700 -0.082 0.000 0.763 454 E HN 0.419 nan 8.360 nan 0.000 0.491 455 R N -0.757 119.643 120.500 -0.167 0.000 2.275 455 R HA 0.039 4.379 4.340 0.000 0.000 0.199 455 R C 1.270 177.444 176.300 -0.209 0.000 0.989 455 R CA 0.617 56.553 56.100 -0.274 0.000 1.016 455 R CB 0.480 30.418 30.300 -0.603 0.000 0.918 455 R HN 0.260 nan 8.270 nan 0.000 0.473 456 G N -0.545 108.214 108.800 -0.069 0.000 2.195 456 G HA2 -0.244 3.716 3.960 0.000 0.000 0.224 456 G HA3 -0.244 3.716 3.960 0.000 0.000 0.224 456 G C -0.160 174.865 174.900 0.207 0.000 0.990 456 G CA -0.449 44.687 45.100 0.060 0.000 0.639 456 G HN 0.111 nan 8.290 nan 0.000 0.514 457 Y N 1.012 121.345 120.300 0.055 0.000 2.314 457 Y HA 0.782 5.332 4.550 0.000 0.000 0.334 457 Y C 1.273 177.218 175.900 0.074 0.000 1.266 457 Y CA -0.887 57.252 58.100 0.065 0.000 1.391 457 Y CB 0.484 38.975 38.460 0.051 0.000 1.306 457 Y HN 0.107 nan 8.280 nan 0.000 0.558 458 R N 0.383 121.024 120.500 0.234 0.000 2.950 458 R HA 0.359 4.699 4.340 0.000 0.000 0.253 458 R C -0.518 175.827 176.300 0.076 0.000 1.168 458 R CA -1.559 54.596 56.100 0.092 0.000 1.014 458 R CB 1.097 31.463 30.300 0.109 0.000 1.228 458 R HN 0.771 nan 8.270 nan 0.000 0.487 459 M N 1.452 120.948 119.600 -0.172 0.000 2.248 459 M HA -0.010 4.470 4.480 0.000 0.000 0.343 459 M C -0.280 176.075 176.300 0.091 0.000 1.243 459 M CA 0.188 55.393 55.300 -0.158 0.000 1.025 459 M CB 0.506 32.718 32.600 -0.647 0.000 1.759 459 M HN 0.160 nan 8.290 nan 0.000 0.452 460 V N 6.622 126.551 119.914 0.026 0.000 2.673 460 V HA -0.021 4.099 4.120 0.000 0.000 0.303 460 V C 0.599 176.629 176.094 -0.107 0.000 1.046 460 V CA 0.132 62.417 62.300 -0.025 0.000 1.126 460 V CB 0.218 32.005 31.823 -0.060 0.000 0.934 460 V HN 0.820 nan 8.190 nan 0.000 0.487 461 R N 4.678 124.945 120.500 -0.388 0.000 2.485 461 R HA 0.037 4.377 4.340 0.000 0.000 0.304 461 R C -2.230 173.902 176.300 -0.279 0.000 0.934 461 R CA -0.787 54.920 56.100 -0.656 0.000 1.102 461 R CB -0.330 29.522 30.300 -0.747 0.000 0.906 461 R HN 0.529 nan 8.270 nan 0.000 0.407 462 P HA -0.011 nan 4.420 nan 0.000 0.272 462 P C -0.820 176.424 177.300 -0.092 0.000 1.230 462 P CA -0.179 62.868 63.100 -0.088 0.000 0.788 462 P CB 0.541 32.220 31.700 -0.036 0.000 0.949 463 D N 1.935 122.299 120.400 -0.061 0.000 2.455 463 D HA -0.036 4.604 4.640 0.000 0.000 0.241 463 D C 0.632 176.911 176.300 -0.035 0.000 1.138 463 D CA 0.609 54.578 54.000 -0.050 0.000 0.877 463 D CB -0.343 40.437 40.800 -0.033 0.000 1.187 463 D HN 0.354 nan 8.370 nan 0.000 0.451 464 N N 0.143 118.819 118.700 -0.040 0.000 2.721 464 N HA -0.216 4.524 4.740 0.000 0.000 0.249 464 N C -0.565 174.933 175.510 -0.020 0.000 1.072 464 N CA 0.398 53.434 53.050 -0.025 0.000 0.710 464 N CB -1.420 37.064 38.487 -0.005 0.000 0.993 464 N HN 0.397 nan 8.380 nan 0.000 0.547 465 C N 1.405 120.680 119.300 -0.042 0.000 2.273 465 C HA 0.440 4.901 4.460 0.000 0.000 0.328 465 C C -1.899 173.070 174.990 -0.036 0.000 1.275 465 C CA -1.620 57.380 59.018 -0.029 0.000 1.704 465 C CB 0.120 27.842 27.740 -0.030 0.000 2.326 465 C HN 0.184 nan 8.230 nan 0.000 0.517 466 P HA 0.102 nan 4.420 nan 0.000 0.264 466 P C 0.551 177.829 177.300 -0.037 0.000 1.193 466 P CA 0.509 63.575 63.100 -0.057 0.000 0.763 466 P CB 0.592 32.239 31.700 -0.089 0.000 0.810 467 E N 2.721 122.897 120.200 -0.039 0.000 2.160 467 E HA -0.237 4.113 4.350 0.000 0.000 0.195 467 E C 1.273 177.881 176.600 0.014 0.000 0.991 467 E CA 1.675 58.086 56.400 0.017 0.000 0.810 467 E CB -0.251 29.450 29.700 0.003 0.000 0.742 467 E HN 0.501 nan 8.360 nan 0.000 0.466 468 E N -0.466 119.667 120.200 -0.110 0.000 2.058 468 E HA -0.205 4.146 4.350 0.000 0.000 0.194 468 E C 2.003 178.600 176.600 -0.006 0.000 0.997 468 E CA 1.220 57.511 56.400 -0.181 0.000 0.801 468 E CB -0.217 29.091 29.700 -0.654 0.000 0.746 468 E HN 0.224 nan 8.360 nan 0.000 0.450 469 L N 0.103 121.320 121.223 -0.011 0.000 2.056 469 L HA -0.183 4.157 4.340 0.000 0.000 0.207 469 L C 2.215 179.129 176.870 0.074 0.000 1.078 469 L CA 1.593 56.525 54.840 0.153 0.000 0.749 469 L CB -0.527 41.590 42.059 0.096 0.000 0.901 469 L HN 0.145 nan 8.230 nan 0.000 0.433 470 Y N -0.122 120.143 120.300 -0.059 0.000 2.181 470 Y HA -0.261 4.289 4.550 0.000 0.000 0.288 470 Y C 2.496 178.327 175.900 -0.115 0.000 1.146 470 Y CA 1.849 59.894 58.100 -0.091 0.000 1.164 470 Y CB -0.184 38.247 38.460 -0.049 0.000 0.982 470 Y HN 0.314 nan 8.280 nan 0.000 0.515 471 Q N -0.513 119.243 119.800 -0.073 0.000 2.224 471 Q HA -0.128 4.212 4.340 0.000 0.000 0.203 471 Q C 2.326 178.224 176.000 -0.169 0.000 0.970 471 Q CA 1.066 56.781 55.803 -0.148 0.000 0.865 471 Q CB -0.626 28.106 28.738 -0.010 0.000 0.922 471 Q HN 0.498 nan 8.270 nan 0.000 0.445 472 L N 0.175 121.352 121.223 -0.077 0.000 2.056 472 L HA -0.098 4.242 4.340 0.000 0.000 0.207 472 L C 2.145 178.817 176.870 -0.329 0.000 1.078 472 L CA 1.487 56.276 54.840 -0.084 0.000 0.749 472 L CB -0.429 41.662 42.059 0.053 0.000 0.901 472 L HN 0.146 nan 8.230 nan 0.000 0.433 473 M N -1.203 118.077 119.600 -0.533 0.000 2.080 473 M HA -0.208 4.272 4.480 0.000 0.000 0.260 473 M C 2.220 177.634 176.300 -1.477 0.000 1.068 473 M CA 1.514 56.142 55.300 -1.121 0.000 1.109 473 M CB -0.414 31.426 32.600 -1.266 0.000 1.342 473 M HN 0.128 nan 8.290 nan 0.000 0.405 474 R N 0.584 120.504 120.500 -0.967 0.000 2.105 474 R HA -0.078 4.263 4.340 0.000 0.000 0.239 474 R C 2.082 178.154 176.300 -0.380 0.000 1.135 474 R CA 1.301 57.067 56.100 -0.556 0.000 0.967 474 R CB -1.192 28.883 30.300 -0.376 0.000 0.861 474 R HN 0.471 nan 8.270 nan 0.000 0.442 475 L N -0.088 120.928 121.223 -0.345 0.000 2.046 475 L HA -0.201 4.139 4.340 0.000 0.000 0.208 475 L C 2.581 179.302 176.870 -0.249 0.000 1.077 475 L CA 1.210 55.918 54.840 -0.220 0.000 0.747 475 L CB -0.701 41.269 42.059 -0.149 0.000 0.896 475 L HN 0.189 nan 8.230 nan 0.000 0.432 476 C N -1.003 118.046 119.300 -0.417 0.000 2.419 476 C HA -0.153 4.307 4.460 0.000 0.000 0.283 476 C C 1.779 176.592 174.990 -0.295 0.000 1.373 476 C CA 0.096 58.886 59.018 -0.379 0.000 1.781 476 C CB -1.068 26.360 27.740 -0.520 0.000 1.886 476 C HN 0.646 nan 8.230 nan 0.000 0.520 477 W N 1.288 122.333 121.300 -0.425 0.000 3.194 477 W HA 0.321 4.982 4.660 0.000 0.000 0.408 477 W C 0.603 177.027 176.519 -0.157 0.000 1.072 477 W CA -1.253 55.666 57.345 -0.711 0.000 1.953 477 W CB -0.977 27.875 29.460 -1.013 0.000 1.091 477 W HN 0.334 nan 8.180 nan 0.000 0.699 478 K N 1.011 121.495 120.400 0.140 0.000 2.469 478 K HA -0.080 4.240 4.320 0.000 0.000 0.274 478 K C 1.318 178.083 176.600 0.276 0.000 0.983 478 K CA 0.221 56.602 56.287 0.158 0.000 0.974 478 K CB 1.203 33.742 32.500 0.066 0.000 0.913 478 K HN -0.147 nan 8.250 nan 0.000 0.493 479 E N 3.026 123.354 120.200 0.213 0.000 2.038 479 E HA -0.174 4.176 4.350 0.000 0.000 0.195 479 E C -0.197 176.488 176.600 0.142 0.000 1.000 479 E CA 1.596 58.113 56.400 0.195 0.000 0.803 479 E CB 0.248 30.021 29.700 0.122 0.000 0.750 479 E HN 0.331 nan 8.360 nan 0.000 0.448 480 R N 0.474 121.034 120.500 0.100 0.000 2.298 480 R HA 0.117 4.457 4.340 0.000 0.000 0.310 480 R C -1.870 174.476 176.300 0.076 0.000 1.068 480 R CA -1.308 54.834 56.100 0.069 0.000 0.957 480 R CB 0.498 30.823 30.300 0.042 0.000 1.003 480 R HN 0.149 nan 8.270 nan 0.000 0.454 481 P HA -0.273 nan 4.420 nan 0.000 0.216 481 P C 0.957 178.281 177.300 0.039 0.000 1.154 481 P CA 1.361 64.502 63.100 0.068 0.000 0.865 481 P CB 0.169 31.895 31.700 0.044 0.000 0.789 482 E N -0.775 119.438 120.200 0.021 0.000 2.333 482 E HA -0.188 4.163 4.350 0.000 0.000 0.198 482 E C 0.757 177.346 176.600 -0.018 0.000 1.007 482 E CA 1.177 57.577 56.400 -0.001 0.000 0.845 482 E CB -0.903 28.796 29.700 -0.003 0.000 0.766 482 E HN 0.297 nan 8.360 nan 0.000 0.507 483 D N 1.041 121.436 120.400 -0.007 0.000 2.348 483 D HA 0.043 4.683 4.640 0.000 0.000 0.211 483 D C 0.333 176.599 176.300 -0.056 0.000 0.998 483 D CA 0.190 54.173 54.000 -0.029 0.000 0.873 483 D CB 0.093 40.888 40.800 -0.007 0.000 0.925 483 D HN 0.166 nan 8.370 nan 0.000 0.524 484 R N 1.832 122.311 120.500 -0.035 0.000 2.543 484 R HA 0.225 4.565 4.340 0.000 0.000 0.277 484 R C -2.091 174.124 176.300 -0.141 0.000 1.074 484 R CA -1.174 54.885 56.100 -0.068 0.000 1.076 484 R CB 0.158 30.454 30.300 -0.006 0.000 0.993 484 R HN 0.047 nan 8.270 nan 0.000 0.459 485 P HA 0.005 nan 4.420 nan 0.000 0.275 485 P C -0.314 176.853 177.300 -0.222 0.000 1.266 485 P CA -0.366 62.581 63.100 -0.255 0.000 0.793 485 P CB 0.479 32.015 31.700 -0.273 0.000 1.074 486 T N -2.735 111.730 114.554 -0.149 0.000 2.816 486 T HA 0.248 4.598 4.350 0.000 0.000 0.282 486 T C 1.022 175.626 174.700 -0.159 0.000 0.993 486 T CA -0.204 61.824 62.100 -0.120 0.000 0.994 486 T CB -0.081 68.788 68.868 0.001 0.000 1.025 486 T HN 0.102 nan 8.240 nan 0.000 0.529 487 F N 0.166 120.085 119.950 -0.052 0.000 2.259 487 F HA 0.096 4.623 4.527 0.000 0.000 0.298 487 F C 2.305 178.041 175.800 -0.105 0.000 1.088 487 F CA 1.064 58.979 58.000 -0.142 0.000 1.358 487 F CB -0.598 38.302 39.000 -0.168 0.000 1.040 487 F HN 0.697 nan 8.300 nan 0.000 0.505 488 D N -1.204 119.273 120.400 0.127 0.000 2.144 488 D HA -0.261 4.379 4.640 0.000 0.000 0.199 488 D C 2.132 178.460 176.300 0.047 0.000 0.984 488 D CA 1.059 55.102 54.000 0.073 0.000 0.834 488 D CB -0.233 40.609 40.800 0.071 0.000 0.955 488 D HN 0.339 nan 8.370 nan 0.000 0.465 489 Y N 0.652 120.916 120.300 -0.061 0.000 2.163 489 Y HA -0.108 4.442 4.550 0.000 0.000 0.288 489 Y C 1.923 177.751 175.900 -0.119 0.000 1.136 489 Y CA 1.445 59.494 58.100 -0.086 0.000 1.147 489 Y CB -0.309 38.092 38.460 -0.098 0.000 0.987 489 Y HN -0.018 nan 8.280 nan 0.000 0.509 490 L N 0.280 121.475 121.223 -0.047 0.000 2.042 490 L HA -0.269 4.071 4.340 0.000 0.000 0.210 490 L C 2.826 179.577 176.870 -0.198 0.000 1.076 490 L CA 1.830 56.575 54.840 -0.157 0.000 0.749 490 L CB -0.662 41.298 42.059 -0.164 0.000 0.893 490 L HN 0.211 nan 8.230 nan 0.000 0.432 491 R N -0.314 120.108 120.500 -0.130 0.000 2.073 491 R HA -0.200 4.141 4.340 0.000 0.000 0.234 491 R C 2.507 178.723 176.300 -0.140 0.000 1.134 491 R CA 1.989 58.031 56.100 -0.098 0.000 0.952 491 R CB -0.372 29.902 30.300 -0.045 0.000 0.850 491 R HN 0.237 nan 8.270 nan 0.000 0.433 492 S N -0.213 115.377 115.700 -0.184 0.000 2.359 492 S HA -0.098 4.372 4.470 0.000 0.000 0.224 492 S C 1.995 176.417 174.600 -0.297 0.000 1.035 492 S CA 1.491 59.569 58.200 -0.202 0.000 1.018 492 S CB -0.182 62.895 63.200 -0.205 0.000 0.876 492 S HN 0.264 nan 8.310 nan 0.000 0.448 493 V N 1.954 121.564 119.914 -0.507 0.000 2.295 493 V HA -0.135 3.985 4.120 0.000 0.000 0.246 493 V C 2.364 178.020 176.094 -0.730 0.000 1.049 493 V CA 1.839 63.741 62.300 -0.663 0.000 1.024 493 V CB -0.701 30.601 31.823 -0.868 0.000 0.648 493 V HN 0.461 nan 8.190 nan 0.000 0.447 494 L N -0.358 120.549 121.223 -0.527 0.000 2.131 494 L HA -0.184 4.156 4.340 0.000 0.000 0.210 494 L C 2.518 179.380 176.870 -0.013 0.000 1.092 494 L CA 1.502 56.160 54.840 -0.304 0.000 0.759 494 L CB -0.592 41.411 42.059 -0.094 0.000 0.903 494 L HN 0.404 nan 8.230 nan 0.000 0.435 495 E N -0.166 120.028 120.200 -0.010 0.000 2.106 495 E HA -0.197 4.153 4.350 0.000 0.000 0.192 495 E C 1.620 178.296 176.600 0.127 0.000 0.984 495 E CA 1.073 57.557 56.400 0.141 0.000 0.806 495 E CB -0.012 29.736 29.700 0.080 0.000 0.750 495 E HN 0.461 nan 8.360 nan 0.000 0.458 496 D N 0.147 120.564 120.400 0.029 0.000 2.117 496 D HA -0.120 4.520 4.640 0.000 0.000 0.198 496 D C 1.694 178.137 176.300 0.239 0.000 0.982 496 D CA 0.757 54.803 54.000 0.077 0.000 0.828 496 D CB -0.152 40.666 40.800 0.030 0.000 0.967 496 D HN 0.073 nan 8.370 nan 0.000 0.464 497 F N 0.510 120.486 119.950 0.043 0.000 2.095 497 F HA -0.129 4.398 4.527 0.000 0.000 0.298 497 F C 2.235 178.103 175.800 0.113 0.000 1.104 497 F CA 0.243 58.279 58.000 0.059 0.000 1.232 497 F CB -1.349 37.687 39.000 0.061 0.000 0.987 497 F HN -0.045 nan 8.300 nan 0.000 0.475 498 F N 1.637 121.708 119.950 0.202 0.000 2.102 498 F HA -0.163 4.364 4.527 0.000 0.000 0.298 498 F C 2.315 178.159 175.800 0.073 0.000 1.105 498 F CA 1.925 59.990 58.000 0.109 0.000 1.239 498 F CB -1.244 37.803 39.000 0.077 0.000 0.991 498 F HN -0.036 nan 8.300 nan 0.000 0.474 499 T N -1.714 112.711 114.554 -0.215 0.000 3.473 499 T HA 0.589 4.939 4.350 0.000 0.000 0.247 499 T C 0.764 175.382 174.700 -0.137 0.000 1.010 499 T CA 0.203 62.098 62.100 -0.341 0.000 0.940 499 T CB -0.372 68.342 68.868 -0.256 0.000 1.068 499 T HN 0.357 nan 8.240 nan 0.000 0.604 500 A N 1.010 123.792 122.820 -0.064 0.000 1.817 500 A HA 0.349 4.669 4.320 0.000 0.000 0.204 500 A C 1.674 179.245 177.584 -0.021 0.000 1.741 500 A CA 0.560 52.585 52.037 -0.020 0.000 1.196 500 A CB -0.110 18.909 19.000 0.032 0.000 1.211 500 A HN 0.608 nan 8.150 nan 0.000 0.450 501 T N -2.109 112.450 114.554 0.008 0.000 4.953 501 T HA 0.627 4.977 4.350 0.000 0.000 0.320 501 T C 0.499 175.207 174.700 0.014 0.000 1.042 501 T CA 1.335 63.449 62.100 0.023 0.000 1.089 501 T CB -0.083 68.829 68.868 0.073 0.000 1.879 501 T HN 1.537 nan 8.240 nan 0.000 0.417 502 E N 0.000 120.236 120.200 0.061 0.000 2.725 502 E HA 0.000 4.350 4.350 0.000 0.000 0.291 502 E CA 0.000 nan 56.400 nan 0.000 0.976 502 E CB 0.000 nan 29.700 nan 0.000 0.812 502 E HN 0.000 nan 8.360 nan 0.000 0.440