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 3byo_1_A DATA FIRST_RESID 231 DATA SEQUENCE KPWWEDEWEV PRETLKLVER LGAGQFGEVW MGYYNGHTKV AVKSLKQGSM DATA SEQUENCE SPDAFLAEAN LMKQLQHQRL VRLYAVVTQE PIYIITEYME NGSLVDFLKT DATA SEQUENCE PSGIKLTINK LLDMAAQIAE GMAFIEERNY IHRDLRAANI LVSDTLSCKI DATA SEQUENCE ADFGLARLIE DNEXTAREGA KFPIKWTAPE AINYGTFTIK SDVWSFGILL DATA SEQUENCE TEIVTHGRIP YPGMTNPEVI QNLERGYRMV RPDNCPEELY QLMRLCWKER DATA SEQUENCE PEDRPTFDYL RSVLEDFFTA T 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 0.000 176.448 176.600 -0.254 0.000 0.988 231 K CA 0.000 56.201 56.287 -0.143 0.000 0.838 231 K CB 0.000 32.438 32.500 -0.103 0.000 1.064 232 P HA 0.016 nan 4.420 nan 0.000 0.272 232 P C 1.039 177.901 177.300 -0.730 0.000 1.230 232 P CA -0.363 62.208 63.100 -0.882 0.000 0.788 232 P CB 0.310 30.849 31.700 -1.936 0.000 0.949 233 W N 1.884 122.940 121.300 -0.408 0.000 2.364 233 W HA -0.164 4.496 4.660 0.000 0.000 0.281 233 W C 1.252 177.759 176.519 -0.020 0.000 1.219 233 W CA 0.855 58.132 57.345 -0.112 0.000 1.220 233 W CB -1.725 27.761 29.460 0.042 0.000 1.127 233 W HN 0.524 nan 8.180 nan 0.000 0.556 234 W N 1.622 122.436 121.300 -0.810 0.000 2.937 234 W HA 0.228 4.888 4.660 0.000 0.000 0.245 234 W C 1.267 177.630 176.519 -0.259 0.000 1.306 234 W CA 1.187 58.105 57.345 -0.713 0.000 1.470 234 W CB -1.019 27.792 29.460 -1.083 0.000 1.132 234 W HN -0.052 nan 8.180 nan 0.000 0.675 235 E N -0.178 119.807 120.200 -0.358 0.000 2.508 235 E HA -0.050 4.301 4.350 0.000 0.000 0.217 235 E C -0.044 176.499 176.600 -0.095 0.000 0.896 235 E CA -0.201 56.096 56.400 -0.172 0.000 1.118 235 E CB -0.018 29.539 29.700 -0.238 0.000 1.133 235 E HN -0.050 nan 8.360 nan 0.000 0.526 236 D N 1.664 122.020 120.400 -0.074 0.000 2.434 236 D HA -0.051 4.589 4.640 0.000 0.000 0.252 236 D C 0.587 176.924 176.300 0.062 0.000 1.185 236 D CA 0.322 54.352 54.000 0.051 0.000 0.886 236 D CB 1.075 41.957 40.800 0.137 0.000 1.148 236 D HN -0.090 nan 8.370 nan 0.000 0.483 237 E N 2.988 123.166 120.200 -0.037 0.000 2.160 237 E HA -0.160 4.190 4.350 0.000 0.000 0.195 237 E C 1.378 177.819 176.600 -0.265 0.000 0.991 237 E CA 1.110 57.359 56.400 -0.251 0.000 0.810 237 E CB -0.080 29.259 29.700 -0.601 0.000 0.742 237 E HN 0.667 nan 8.360 nan 0.000 0.466 238 W N 0.919 122.236 121.300 0.028 0.000 2.770 238 W HA 0.126 4.786 4.660 0.000 0.000 0.256 238 W C 0.498 177.064 176.519 0.078 0.000 1.291 238 W CA -0.019 57.349 57.345 0.038 0.000 1.396 238 W CB -0.144 29.335 29.460 0.031 0.000 1.114 238 W HN 0.076 nan 8.180 nan 0.000 0.637 239 E N 1.570 121.947 120.200 0.295 0.000 2.344 239 E HA 0.198 4.548 4.350 0.000 0.000 0.270 239 E C -0.361 176.382 176.600 0.239 0.000 1.021 239 E CA 0.134 56.699 56.400 0.275 0.000 0.887 239 E CB 0.832 30.732 29.700 0.333 0.000 0.997 239 E HN -0.108 nan 8.360 nan 0.000 0.429 240 V N 2.011 122.065 119.914 0.234 0.000 2.962 240 V HA 0.712 4.832 4.120 0.000 0.000 0.313 240 V C -2.550 173.667 176.094 0.204 0.000 1.099 240 V CA -2.676 59.769 62.300 0.241 0.000 0.971 240 V CB 1.600 33.616 31.823 0.322 0.000 1.028 240 V HN 0.591 nan 8.190 nan 0.000 0.430 241 P HA 0.314 nan 4.420 nan 0.000 0.268 241 P C 0.464 177.834 177.300 0.117 0.000 1.205 241 P CA -0.167 62.999 63.100 0.111 0.000 0.771 241 P CB 0.579 32.333 31.700 0.090 0.000 0.858 242 R N 2.030 122.579 120.500 0.082 0.000 2.241 242 R HA -0.175 4.165 4.340 0.000 0.000 0.224 242 R C 0.959 177.311 176.300 0.087 0.000 1.101 242 R CA 1.392 57.562 56.100 0.117 0.000 0.995 242 R CB 0.026 30.363 30.300 0.061 0.000 0.870 242 R HN 0.449 nan 8.270 nan 0.000 0.463 243 E N -0.798 119.428 120.200 0.043 0.000 2.268 243 E HA -0.118 4.232 4.350 0.000 0.000 0.195 243 E C 1.753 178.342 176.600 -0.018 0.000 0.995 243 E CA 1.698 58.103 56.400 0.009 0.000 0.836 243 E CB -0.095 29.603 29.700 -0.003 0.000 0.763 243 E HN 0.464 nan 8.360 nan 0.000 0.491 244 T N -1.685 112.861 114.554 -0.014 0.000 3.035 244 T HA 0.006 4.356 4.350 0.000 0.000 0.268 244 T C 0.696 175.343 174.700 -0.087 0.000 1.109 244 T CA 0.330 62.346 62.100 -0.139 0.000 1.119 244 T CB -0.161 68.585 68.868 -0.203 0.000 0.900 244 T HN -0.045 nan 8.240 nan 0.000 0.503 245 L N 0.966 122.212 121.223 0.038 0.000 2.325 245 L HA 0.577 4.917 4.340 0.000 0.000 0.278 245 L C -0.087 176.786 176.870 0.005 0.000 1.023 245 L CA -0.989 53.886 54.840 0.058 0.000 0.811 245 L CB 1.742 43.849 42.059 0.080 0.000 1.249 245 L HN 0.008 nan 8.230 nan 0.000 0.431 246 K N 3.418 123.825 120.400 0.012 0.000 2.559 246 K HA 0.420 4.741 4.320 0.000 0.000 0.249 246 K C -1.534 175.054 176.600 -0.020 0.000 0.958 246 K CA -0.779 55.506 56.287 -0.002 0.000 0.901 246 K CB 1.201 33.728 32.500 0.045 0.000 1.124 246 K HN 0.350 nan 8.250 nan 0.000 0.437 247 L N 4.784 125.928 121.223 -0.132 0.000 2.361 247 L HA 0.123 4.463 4.340 0.000 0.000 0.278 247 L C 0.840 177.720 176.870 0.018 0.000 1.113 247 L CA 0.255 54.991 54.840 -0.173 0.000 0.849 247 L CB 1.339 43.005 42.059 -0.656 0.000 1.155 247 L HN 0.535 nan 8.230 nan 0.000 0.452 248 V N 1.265 121.293 119.914 0.189 0.000 2.908 248 V HA 0.215 4.336 4.120 0.000 0.000 0.240 248 V C 0.490 176.787 176.094 0.339 0.000 1.117 248 V CA 0.214 62.655 62.300 0.235 0.000 1.133 248 V CB 0.236 32.163 31.823 0.173 0.000 0.857 248 V HN 0.804 nan 8.190 nan 0.000 0.478 249 E N 0.527 120.922 120.200 0.326 0.000 2.278 249 E HA 0.373 4.723 4.350 0.000 0.000 0.272 249 E C -0.725 175.729 176.600 -0.243 0.000 0.890 249 E CA -0.699 55.744 56.400 0.071 0.000 0.770 249 E CB 2.013 31.713 29.700 0.002 0.000 1.212 249 E HN 0.204 nan 8.360 nan 0.000 0.415 250 R N 4.587 124.554 120.500 -0.888 0.000 2.347 250 R HA 0.203 4.543 4.340 0.000 0.000 0.304 250 R C 0.648 176.629 176.300 -0.533 0.000 1.072 250 R CA 0.137 55.473 56.100 -1.273 0.000 0.980 250 R CB 0.497 29.864 30.300 -1.554 0.000 0.986 250 R HN 0.624 nan 8.270 nan 0.000 0.448 251 L N 2.712 123.715 121.223 -0.366 0.000 2.515 251 L HA 0.379 4.719 4.340 0.000 0.000 0.223 251 L C 1.000 177.785 176.870 -0.142 0.000 1.079 251 L CA 0.114 54.857 54.840 -0.162 0.000 0.857 251 L CB 0.582 42.613 42.059 -0.047 0.000 1.050 251 L HN 0.764 nan 8.230 nan 0.000 0.476 252 G N -0.147 108.546 108.800 -0.177 0.000 2.703 252 G HA2 0.678 4.638 3.960 0.000 0.000 0.294 252 G HA3 0.678 4.638 3.960 0.000 0.000 0.294 252 G C -2.044 172.800 174.900 -0.094 0.000 1.451 252 G CA 0.042 45.080 45.100 -0.105 0.000 0.869 252 G HN 0.017 nan 8.290 nan 0.000 0.516 253 A N -0.345 122.440 122.820 -0.058 0.000 2.455 253 A HA 1.030 5.351 4.320 0.000 0.000 0.300 253 A C 0.113 177.687 177.584 -0.017 0.000 1.040 253 A CA 0.130 52.153 52.037 -0.023 0.000 0.697 253 A CB 1.899 20.875 19.000 -0.039 0.000 1.265 253 A HN 2.223 nan 8.150 nan 0.000 0.407 254 G N -0.594 108.202 108.800 -0.007 0.000 2.682 254 G HA2 0.433 4.393 3.960 0.000 0.000 0.303 254 G HA3 0.433 4.393 3.960 0.000 0.000 0.303 254 G C 0.362 175.185 174.900 -0.128 0.000 1.341 254 G CA 0.311 45.376 45.100 -0.059 0.000 0.784 254 G HN 0.748 nan 8.290 nan 0.000 0.497 255 Q N -1.234 118.381 119.800 -0.307 0.000 2.077 255 Q HA -0.124 4.216 4.340 0.000 0.000 0.206 255 Q C 1.570 177.283 176.000 -0.478 0.000 0.989 255 Q CA 2.189 57.672 55.803 -0.533 0.000 0.853 255 Q CB -0.222 27.925 28.738 -0.984 0.000 0.907 255 Q HN 0.450 nan 8.270 nan 0.000 0.418 256 F N -0.823 119.151 119.950 0.041 0.000 2.732 256 F HA 0.395 4.922 4.527 0.000 0.000 0.303 256 F C 1.011 176.839 175.800 0.047 0.000 1.110 256 F CA 0.489 58.517 58.000 0.047 0.000 1.355 256 F CB 0.609 39.660 39.000 0.086 0.000 1.081 256 F HN 0.208 nan 8.300 nan 0.000 0.565 257 G N -0.200 108.689 108.800 0.148 0.000 2.302 257 G HA2 0.141 4.101 3.960 0.000 0.000 0.276 257 G HA3 0.141 4.101 3.960 0.000 0.000 0.276 257 G C -1.400 173.596 174.900 0.160 0.000 1.316 257 G CA -1.062 44.125 45.100 0.145 0.000 0.988 257 G HN 0.074 nan 8.290 nan 0.000 0.479 258 E N -1.714 118.617 120.200 0.219 0.000 2.392 258 E HA 0.665 5.015 4.350 0.000 0.000 0.269 258 E C -1.202 175.567 176.600 0.281 0.000 0.924 258 E CA -0.946 55.593 56.400 0.231 0.000 0.784 258 E CB 3.057 32.976 29.700 0.365 0.000 1.292 258 E HN 0.424 nan 8.360 nan 0.000 0.447 259 V N 1.545 121.559 119.914 0.167 0.000 2.531 259 V HA 0.426 4.546 4.120 0.000 0.000 0.301 259 V C -1.371 174.774 176.094 0.085 0.000 1.034 259 V CA -0.768 61.637 62.300 0.174 0.000 0.865 259 V CB 0.849 32.725 31.823 0.088 0.000 0.995 259 V HN 0.593 nan 8.190 nan 0.000 0.424 260 W N 3.901 125.186 121.300 -0.025 0.000 2.799 260 W HA 0.701 5.361 4.660 0.000 0.000 0.349 260 W C -0.053 176.423 176.519 -0.073 0.000 1.100 260 W CA -0.848 56.468 57.345 -0.048 0.000 1.174 260 W CB 1.736 31.145 29.460 -0.084 0.000 1.427 260 W HN 0.320 nan 8.180 nan 0.000 0.547 261 M N 2.600 122.277 119.600 0.128 0.000 2.233 261 M HA 0.693 5.173 4.480 0.000 0.000 0.355 261 M C -0.237 175.976 176.300 -0.144 0.000 1.191 261 M CA 0.353 55.577 55.300 -0.126 0.000 1.101 261 M CB 0.488 32.928 32.600 -0.268 0.000 1.592 261 M HN 0.661 nan 8.290 nan 0.000 0.461 262 G N 3.599 112.201 108.800 -0.330 0.000 2.682 262 G HA2 0.621 4.581 3.960 0.000 0.000 0.303 262 G HA3 0.621 4.581 3.960 0.000 0.000 0.303 262 G C -2.436 172.161 174.900 -0.505 0.000 1.341 262 G CA -0.437 44.486 45.100 -0.296 0.000 0.784 262 G HN 0.613 nan 8.290 nan 0.000 0.497 263 Y N -0.834 119.462 120.300 -0.007 0.000 2.425 263 Y HA 0.547 5.097 4.550 0.000 0.000 0.344 263 Y C -0.921 175.025 175.900 0.076 0.000 0.969 263 Y CA -0.751 57.365 58.100 0.027 0.000 1.052 263 Y CB 2.412 40.860 38.460 -0.021 0.000 1.215 263 Y HN 0.614 nan 8.280 nan 0.000 0.451 264 Y N 3.480 123.888 120.300 0.181 0.000 2.328 264 Y HA 0.290 4.841 4.550 0.000 0.000 0.337 264 Y C 0.461 176.425 175.900 0.107 0.000 1.008 264 Y CA -0.929 57.249 58.100 0.131 0.000 1.129 264 Y CB 0.562 39.114 38.460 0.154 0.000 1.185 264 Y HN 0.856 nan 8.280 nan 0.000 0.476 265 N N 4.595 122.979 118.700 -0.527 0.000 2.716 265 N HA -0.289 4.451 4.740 0.000 0.000 0.250 265 N C 1.019 176.390 175.510 -0.233 0.000 1.033 265 N CA 0.497 53.308 53.050 -0.398 0.000 0.727 265 N CB -0.911 37.310 38.487 -0.443 0.000 0.950 265 N HN 1.240 nan 8.380 nan 0.000 0.541 266 G N -0.333 108.339 108.800 -0.213 0.000 2.623 266 G HA2 -0.410 3.551 3.960 0.000 0.000 0.241 266 G HA3 -0.410 3.551 3.960 0.000 0.000 0.241 266 G C 0.567 175.187 174.900 -0.466 0.000 1.114 266 G CA 1.033 45.905 45.100 -0.380 0.000 0.682 266 G HN 0.668 nan 8.290 nan 0.000 0.524 267 H N 0.284 119.363 119.070 0.015 0.000 2.639 267 H HA 0.199 4.756 4.556 0.000 0.000 0.267 267 H C 0.618 176.075 175.328 0.216 0.000 0.958 267 H CA 1.146 57.219 56.048 0.042 0.000 1.221 267 H CB 0.368 30.148 29.762 0.030 0.000 1.446 267 H HN 0.361 nan 8.280 nan 0.000 0.512 268 T N 2.512 117.307 114.554 0.403 0.000 2.738 268 T HA 0.143 4.493 4.350 0.000 0.000 0.298 268 T C 0.386 175.314 174.700 0.381 0.000 0.962 268 T CA -0.479 61.859 62.100 0.397 0.000 0.972 268 T CB 1.673 70.769 68.868 0.381 0.000 0.928 268 T HN 0.097 nan 8.240 nan 0.000 0.474 269 K N 3.648 124.207 120.400 0.265 0.000 2.416 269 K HA 0.364 4.684 4.320 0.000 0.000 0.283 269 K C -0.041 176.525 176.600 -0.057 0.000 1.037 269 K CA -0.299 55.909 56.287 -0.131 0.000 0.995 269 K CB 0.142 32.550 32.500 -0.153 0.000 0.938 269 K HN 0.516 nan 8.250 nan 0.000 0.475 270 V N 0.024 119.826 119.914 -0.186 0.000 3.160 270 V HA 0.861 4.981 4.120 0.000 0.000 0.310 270 V C -1.135 174.900 176.094 -0.099 0.000 1.181 270 V CA -1.171 61.077 62.300 -0.086 0.000 1.047 270 V CB 1.680 33.512 31.823 0.014 0.000 1.068 270 V HN 0.754 nan 8.190 nan 0.000 0.441 271 A N 1.056 123.867 122.820 -0.015 0.000 2.317 271 A HA 0.886 5.206 4.320 0.000 0.000 0.327 271 A C -0.727 176.863 177.584 0.009 0.000 1.178 271 A CA -0.675 51.401 52.037 0.065 0.000 0.817 271 A CB 1.450 20.516 19.000 0.110 0.000 1.189 271 A HN 1.447 nan 8.150 nan 0.000 0.489 272 V N 2.681 122.616 119.914 0.035 0.000 2.444 272 V HA 0.415 4.535 4.120 0.000 0.000 0.294 272 V C -0.043 176.094 176.094 0.072 0.000 1.022 272 V CA -0.655 61.637 62.300 -0.014 0.000 0.850 272 V CB 1.631 33.343 31.823 -0.185 0.000 0.992 272 V HN 0.917 nan 8.190 nan 0.000 0.426 273 K N 3.332 123.810 120.400 0.130 0.000 2.265 273 K HA 0.629 4.949 4.320 0.000 0.000 0.267 273 K C -0.081 176.772 176.600 0.421 0.000 0.994 273 K CA -0.224 56.224 56.287 0.269 0.000 0.860 273 K CB 1.321 33.977 32.500 0.260 0.000 1.099 273 K HN 0.839 nan 8.250 nan 0.000 0.448 274 S N 4.292 120.218 115.700 0.376 0.000 2.472 274 S HA 0.415 4.885 4.470 0.000 0.000 0.303 274 S C -0.699 173.958 174.600 0.095 0.000 1.099 274 S CA -1.065 57.365 58.200 0.384 0.000 1.077 274 S CB 1.276 64.731 63.200 0.424 0.000 1.031 274 S HN 0.542 nan 8.310 nan 0.000 0.487 275 L N 2.353 123.384 121.223 -0.320 0.000 2.312 275 L HA 0.527 4.867 4.340 0.000 0.000 0.281 275 L C 0.097 176.833 176.870 -0.224 0.000 1.070 275 L CA -0.248 54.241 54.840 -0.586 0.000 0.805 275 L CB 0.914 42.161 42.059 -1.354 0.000 1.174 275 L HN 0.899 nan 8.230 nan 0.000 0.434 276 K N 4.075 124.421 120.400 -0.090 0.000 2.292 276 K HA 0.190 4.511 4.320 0.000 0.000 0.290 276 K C -0.394 176.179 176.600 -0.045 0.000 1.083 276 K CA -0.316 55.955 56.287 -0.028 0.000 0.918 276 K CB 0.335 32.851 32.500 0.026 0.000 1.089 276 K HN 0.700 nan 8.250 nan 0.000 0.473 277 Q N 2.093 121.855 119.800 -0.063 0.000 2.308 277 Q HA 0.002 4.342 4.340 0.000 0.000 0.313 277 Q C 1.117 177.105 176.000 -0.021 0.000 1.075 277 Q CA 1.731 57.500 55.803 -0.057 0.000 0.995 277 Q CB 0.502 29.205 28.738 -0.058 0.000 1.107 277 Q HN 1.000 nan 8.270 nan 0.000 0.380 278 G N 1.096 109.890 108.800 -0.009 0.000 2.268 278 G HA2 -0.380 3.580 3.960 0.000 0.000 0.240 278 G HA3 -0.380 3.580 3.960 0.000 0.000 0.240 278 G C 1.101 176.029 174.900 0.047 0.000 1.010 278 G CA 0.572 45.680 45.100 0.014 0.000 0.618 278 G HN 0.779 nan 8.290 nan 0.000 0.516 279 S N -0.042 115.703 115.700 0.075 0.000 2.402 279 S HA 0.369 4.839 4.470 0.000 0.000 0.229 279 S C 1.124 175.872 174.600 0.248 0.000 1.021 279 S CA 1.766 60.071 58.200 0.174 0.000 0.974 279 S CB -0.309 63.031 63.200 0.233 0.000 0.800 279 S HN 1.813 nan 8.310 nan 0.000 0.484 280 M N -1.010 118.672 119.600 0.136 0.000 2.833 280 M HA 0.517 4.997 4.480 0.000 0.000 0.270 280 M C -0.679 175.637 176.300 0.027 0.000 1.209 280 M CA -0.795 54.543 55.300 0.064 0.000 0.826 280 M CB 1.449 34.026 32.600 -0.037 0.000 1.657 280 M HN -0.092 nan 8.290 nan 0.000 0.492 281 S N 0.653 116.361 115.700 0.014 0.000 2.537 281 S HA 0.304 4.774 4.470 0.000 0.000 0.286 281 S C -2.007 172.622 174.600 0.049 0.000 1.299 281 S CA -0.678 57.535 58.200 0.021 0.000 1.067 281 S CB 0.427 63.635 63.200 0.013 0.000 0.864 281 S HN 0.583 nan 8.310 nan 0.000 0.494 282 P HA -0.046 nan 4.420 nan 0.000 0.217 282 P C 0.918 178.293 177.300 0.125 0.000 1.150 282 P CA 0.979 64.125 63.100 0.077 0.000 0.832 282 P CB 0.075 31.791 31.700 0.027 0.000 0.787 283 D N -0.535 119.907 120.400 0.070 0.000 2.144 283 D HA -0.154 4.486 4.640 0.000 0.000 0.199 283 D C 1.876 178.203 176.300 0.045 0.000 0.984 283 D CA 1.391 55.422 54.000 0.052 0.000 0.834 283 D CB -0.509 40.308 40.800 0.029 0.000 0.955 283 D HN -0.034 nan 8.370 nan 0.000 0.465 284 A N -0.474 122.373 122.820 0.044 0.000 1.898 284 A HA -0.088 4.232 4.320 0.000 0.000 0.216 284 A C 2.138 179.741 177.584 0.031 0.000 1.181 284 A CA 1.117 53.162 52.037 0.013 0.000 0.620 284 A CB -1.177 17.814 19.000 -0.014 0.000 0.819 284 A HN 0.415 nan 8.150 nan 0.000 0.442 285 F N 0.637 120.552 119.950 -0.058 0.000 2.095 285 F HA -0.142 4.385 4.527 0.000 0.000 0.298 285 F C 1.819 177.603 175.800 -0.027 0.000 1.104 285 F CA 1.855 59.829 58.000 -0.043 0.000 1.232 285 F CB -0.209 38.782 39.000 -0.015 0.000 0.987 285 F HN 0.126 nan 8.300 nan 0.000 0.475 286 L N -0.424 120.821 121.223 0.038 0.000 2.395 286 L HA -0.014 4.326 4.340 0.000 0.000 0.218 286 L C 2.627 179.430 176.870 -0.112 0.000 1.130 286 L CA 0.618 55.422 54.840 -0.060 0.000 0.826 286 L CB -1.007 41.090 42.059 0.064 0.000 0.941 286 L HN 0.219 nan 8.230 nan 0.000 0.451 287 A N 0.277 123.045 122.820 -0.087 0.000 1.978 287 A HA -0.274 4.046 4.320 0.000 0.000 0.220 287 A C 2.287 179.802 177.584 -0.116 0.000 1.170 287 A CA 1.978 53.964 52.037 -0.084 0.000 0.636 287 A CB -0.412 18.552 19.000 -0.061 0.000 0.810 287 A HN 0.509 nan 8.150 nan 0.000 0.448 288 E N -0.131 119.974 120.200 -0.158 0.000 2.051 288 E HA -0.124 4.226 4.350 0.000 0.000 0.192 288 E C 2.161 178.658 176.600 -0.173 0.000 0.991 288 E CA 1.059 57.369 56.400 -0.150 0.000 0.799 288 E CB -0.278 29.304 29.700 -0.197 0.000 0.748 288 E HN 0.535 nan 8.360 nan 0.000 0.449 289 A N 1.333 124.022 122.820 -0.218 0.000 1.902 289 A HA -0.209 4.111 4.320 0.000 0.000 0.217 289 A C 1.944 179.355 177.584 -0.289 0.000 1.181 289 A CA 1.623 53.516 52.037 -0.241 0.000 0.623 289 A CB -0.643 18.231 19.000 -0.209 0.000 0.818 289 A HN 0.284 nan 8.150 nan 0.000 0.443 290 N N -0.113 118.453 118.700 -0.222 0.000 2.166 290 N HA -0.134 4.607 4.740 0.000 0.000 0.186 290 N C 1.695 177.074 175.510 -0.217 0.000 1.019 290 N CA 1.416 54.334 53.050 -0.219 0.000 0.856 290 N CB -0.536 37.875 38.487 -0.127 0.000 0.993 290 N HN 0.589 nan 8.380 nan 0.000 0.426 291 L N 0.641 121.759 121.223 -0.176 0.000 2.027 291 L HA -0.052 4.288 4.340 0.000 0.000 0.206 291 L C 2.100 178.788 176.870 -0.302 0.000 1.074 291 L CA 1.095 55.841 54.840 -0.156 0.000 0.745 291 L CB -0.165 41.839 42.059 -0.091 0.000 0.898 291 L HN 0.064 nan 8.230 nan 0.000 0.433 292 M N -0.584 118.795 119.600 -0.367 0.000 2.346 292 M HA -0.225 4.255 4.480 0.000 0.000 0.263 292 M C 1.977 178.030 176.300 -0.412 0.000 1.064 292 M CA 1.529 56.556 55.300 -0.455 0.000 1.083 292 M CB -0.267 32.111 32.600 -0.371 0.000 1.399 292 M HN 0.169 nan 8.290 nan 0.000 0.435 293 K N -0.202 119.906 120.400 -0.488 0.000 2.211 293 K HA -0.110 4.210 4.320 0.000 0.000 0.203 293 K C 1.965 178.412 176.600 -0.256 0.000 1.050 293 K CA 0.763 56.669 56.287 -0.634 0.000 0.945 293 K CB 0.035 32.015 32.500 -0.867 0.000 0.732 293 K HN 0.350 nan 8.250 nan 0.000 0.451 294 Q N -0.094 119.580 119.800 -0.211 0.000 2.339 294 Q HA 0.127 4.467 4.340 0.000 0.000 0.205 294 Q C 0.473 176.381 176.000 -0.154 0.000 0.925 294 Q CA 0.550 56.291 55.803 -0.104 0.000 0.898 294 Q CB 0.591 29.316 28.738 -0.022 0.000 1.013 294 Q HN 0.253 nan 8.270 nan 0.000 0.504 295 L N 2.365 123.412 121.223 -0.292 0.000 2.335 295 L HA 0.305 4.645 4.340 0.000 0.000 0.268 295 L C -0.669 176.137 176.870 -0.107 0.000 1.037 295 L CA -0.103 54.586 54.840 -0.252 0.000 0.895 295 L CB 0.835 42.535 42.059 -0.599 0.000 1.266 295 L HN -0.068 nan 8.230 nan 0.000 0.439 296 Q N 2.976 122.806 119.800 0.050 0.000 2.333 296 Q HA 0.545 4.885 4.340 0.000 0.000 0.267 296 Q C -1.055 174.851 176.000 -0.157 0.000 1.012 296 Q CA -0.667 55.119 55.803 -0.027 0.000 0.824 296 Q CB 2.861 31.609 28.738 0.016 0.000 1.290 296 Q HN 0.388 nan 8.270 nan 0.000 0.449 297 H N 1.086 119.945 119.070 -0.352 0.000 3.060 297 H HA 0.050 4.606 4.556 0.000 0.000 0.330 297 H C -0.149 175.009 175.328 -0.283 0.000 1.305 297 H CA -0.295 55.420 56.048 -0.555 0.000 1.209 297 H CB 1.567 30.611 29.762 -1.197 0.000 1.913 297 H HN 0.622 nan 8.280 nan 0.000 0.534 298 Q N 1.465 120.953 119.800 -0.520 0.000 2.181 298 Q HA -0.048 4.292 4.340 0.000 0.000 0.205 298 Q C 1.186 177.198 176.000 0.019 0.000 0.980 298 Q CA 1.048 56.727 55.803 -0.206 0.000 0.862 298 Q CB 0.185 28.764 28.738 -0.265 0.000 0.905 298 Q HN 0.418 nan 8.270 nan 0.000 0.429 299 R N 0.038 120.707 120.500 0.283 0.000 2.320 299 R HA 0.156 4.496 4.340 0.000 0.000 0.211 299 R C -0.289 176.072 176.300 0.101 0.000 0.931 299 R CA 0.023 56.216 56.100 0.154 0.000 1.071 299 R CB 0.205 30.572 30.300 0.111 0.000 1.025 299 R HN 0.046 nan 8.270 nan 0.000 0.495 300 L N -0.048 121.247 121.223 0.120 0.000 2.385 300 L HA 0.293 4.633 4.340 0.000 0.000 0.273 300 L C -0.077 176.881 176.870 0.146 0.000 0.990 300 L CA -0.908 54.040 54.840 0.181 0.000 0.821 300 L CB 1.999 44.177 42.059 0.199 0.000 1.279 300 L HN -0.292 nan 8.230 nan 0.000 0.412 301 V N 2.824 122.851 119.914 0.189 0.000 2.625 301 V HA -0.024 4.096 4.120 0.000 0.000 0.305 301 V C 0.667 176.823 176.094 0.104 0.000 1.055 301 V CA 0.110 62.480 62.300 0.117 0.000 1.209 301 V CB 0.122 32.005 31.823 0.100 0.000 0.877 301 V HN 0.674 nan 8.190 nan 0.000 0.489 302 R N 4.488 125.039 120.500 0.085 0.000 2.357 302 R HA 0.441 4.781 4.340 0.000 0.000 0.296 302 R C -0.709 175.690 176.300 0.165 0.000 1.052 302 R CA -0.564 55.617 56.100 0.136 0.000 0.988 302 R CB 0.868 31.320 30.300 0.253 0.000 1.025 302 R HN 0.609 nan 8.270 nan 0.000 0.469 303 L N 5.195 126.500 121.223 0.136 0.000 2.380 303 L HA 0.173 4.513 4.340 0.000 0.000 0.273 303 L C -0.412 176.732 176.870 0.457 0.000 1.138 303 L CA 0.580 55.499 54.840 0.131 0.000 0.832 303 L CB 0.512 42.507 42.059 -0.107 0.000 1.124 303 L HN 0.731 nan 8.230 nan 0.000 0.454 304 Y N 4.059 124.422 120.300 0.105 0.000 2.422 304 Y HA 0.652 5.202 4.550 0.000 0.000 0.291 304 Y C 0.942 176.967 175.900 0.209 0.000 1.144 304 Y CA 0.099 58.267 58.100 0.112 0.000 1.208 304 Y CB -0.105 38.354 38.460 -0.002 0.000 1.195 304 Y HN 0.740 nan 8.280 nan 0.000 0.535 305 A N -0.785 122.261 122.820 0.378 0.000 2.483 305 A HA 0.658 4.978 4.320 0.000 0.000 0.294 305 A C -1.754 175.986 177.584 0.259 0.000 1.077 305 A CA -0.060 52.189 52.037 0.352 0.000 0.633 305 A CB 0.600 19.726 19.000 0.210 0.000 1.318 305 A HN 0.222 nan 8.150 nan 0.000 0.455 306 V N -2.590 117.482 119.914 0.262 0.000 3.012 306 V HA 0.878 4.998 4.120 0.000 0.000 0.307 306 V C -1.241 174.984 176.094 0.218 0.000 1.166 306 V CA -0.770 61.662 62.300 0.220 0.000 0.974 306 V CB 1.475 33.398 31.823 0.166 0.000 1.040 306 V HN 1.219 nan 8.190 nan 0.000 0.428 307 V N 3.050 123.087 119.914 0.205 0.000 2.349 307 V HA 0.409 4.529 4.120 0.000 0.000 0.284 307 V C 1.056 177.171 176.094 0.035 0.000 1.014 307 V CA 0.464 62.830 62.300 0.110 0.000 0.826 307 V CB 1.518 33.406 31.823 0.109 0.000 1.009 307 V HN 1.140 nan 8.190 nan 0.000 0.431 308 T N 0.246 114.799 114.554 -0.002 0.000 3.278 308 T HA 0.331 4.681 4.350 0.000 0.000 0.251 308 T C 0.434 175.064 174.700 -0.117 0.000 1.039 308 T CA 0.514 62.602 62.100 -0.020 0.000 0.935 308 T CB -0.037 68.857 68.868 0.042 0.000 1.034 308 T HN 0.841 nan 8.240 nan 0.000 0.575 309 Q N 1.048 120.737 119.800 -0.185 0.000 2.312 309 Q HA 0.437 4.777 4.340 0.000 0.000 0.263 309 Q C -0.355 175.515 176.000 -0.218 0.000 0.995 309 Q CA -1.001 54.675 55.803 -0.212 0.000 0.853 309 Q CB 0.451 29.031 28.738 -0.263 0.000 1.300 309 Q HN 0.751 nan 8.270 nan 0.000 0.448 310 E N 3.554 123.646 120.200 -0.180 0.000 2.480 310 E HA 0.155 4.505 4.350 0.000 0.000 0.258 310 E C -1.892 174.571 176.600 -0.228 0.000 0.984 310 E CA -1.182 55.102 56.400 -0.193 0.000 0.930 310 E CB 0.302 29.922 29.700 -0.134 0.000 0.936 310 E HN 0.600 nan 8.360 nan 0.000 0.466 311 P HA 0.197 nan 4.420 nan 0.000 0.279 311 P C -0.269 176.737 177.300 -0.490 0.000 1.239 311 P CA -0.221 62.675 63.100 -0.339 0.000 0.789 311 P CB 0.790 32.323 31.700 -0.279 0.000 0.933 312 I N 3.124 123.496 120.570 -0.331 0.000 2.575 312 I HA 0.113 4.283 4.170 0.000 0.000 0.285 312 I C 0.147 176.262 176.117 -0.004 0.000 1.085 312 I CA -0.018 61.175 61.300 -0.178 0.000 1.403 312 I CB -0.047 37.912 38.000 -0.068 0.000 1.409 312 I HN 0.276 nan 8.210 nan 0.000 0.557 313 Y N 5.464 125.856 120.300 0.155 0.000 2.536 313 Y HA 0.623 5.173 4.550 0.000 0.000 0.347 313 Y C -0.113 175.949 175.900 0.270 0.000 1.000 313 Y CA -1.416 56.814 58.100 0.217 0.000 1.051 313 Y CB 1.653 40.185 38.460 0.121 0.000 1.259 313 Y HN 0.282 nan 8.280 nan 0.000 0.468 314 I N 4.427 125.247 120.570 0.417 0.000 2.439 314 I HA 0.368 4.538 4.170 0.000 0.000 0.285 314 I C -1.193 175.001 176.117 0.129 0.000 1.021 314 I CA -0.617 60.795 61.300 0.187 0.000 1.091 314 I CB 1.304 39.305 38.000 0.002 0.000 1.242 314 I HN 0.333 nan 8.210 nan 0.000 0.439 315 I N 5.944 126.582 120.570 0.115 0.000 2.377 315 I HA 0.495 4.665 4.170 0.000 0.000 0.293 315 I C 0.512 176.636 176.117 0.012 0.000 0.987 315 I CA 0.004 61.346 61.300 0.071 0.000 1.185 315 I CB 1.929 40.007 38.000 0.130 0.000 1.341 315 I HN 0.601 nan 8.210 nan 0.000 0.455 316 T N 0.644 115.110 114.554 -0.147 0.000 2.804 316 T HA 0.488 4.838 4.350 0.000 0.000 0.290 316 T C -0.461 173.722 174.700 -0.861 0.000 1.099 316 T CA -0.976 60.913 62.100 -0.352 0.000 1.011 316 T CB 1.239 70.011 68.868 -0.160 0.000 1.291 316 T HN 0.590 nan 8.240 nan 0.000 0.523 317 E N 0.494 120.145 120.200 -0.914 0.000 2.351 317 E HA 0.092 4.443 4.350 0.000 0.000 0.266 317 E C -1.266 175.174 176.600 -0.268 0.000 1.031 317 E CA -0.551 55.407 56.400 -0.736 0.000 0.911 317 E CB 0.166 29.760 29.700 -0.176 0.000 0.986 317 E HN 0.584 nan 8.360 nan 0.000 0.446 318 Y N 5.727 125.863 120.300 -0.272 0.000 2.359 318 Y HA 0.145 4.695 4.550 0.000 0.000 0.334 318 Y C -0.487 175.359 175.900 -0.089 0.000 1.058 318 Y CA -0.503 57.507 58.100 -0.150 0.000 1.244 318 Y CB 0.666 39.054 38.460 -0.119 0.000 1.187 318 Y HN 0.484 nan 8.280 nan 0.000 0.510 319 M N 5.904 125.098 119.600 -0.677 0.000 2.047 319 M HA 0.135 4.615 4.480 0.000 0.000 0.342 319 M C 0.981 176.820 176.300 -0.769 0.000 1.058 319 M CA -0.494 54.496 55.300 -0.516 0.000 0.991 319 M CB 0.955 33.355 32.600 -0.334 0.000 1.474 319 M HN 0.804 nan 8.290 nan 0.000 0.419 320 E N 2.881 122.785 120.200 -0.493 0.000 2.114 320 E HA -0.184 4.166 4.350 0.000 0.000 0.199 320 E C 0.773 177.251 176.600 -0.203 0.000 1.008 320 E CA 1.795 58.038 56.400 -0.262 0.000 0.810 320 E CB 0.245 29.939 29.700 -0.010 0.000 0.739 320 E HN 0.536 nan 8.360 nan 0.000 0.456 321 N N 0.068 118.627 118.700 -0.236 0.000 2.313 321 N HA 0.136 4.876 4.740 0.000 0.000 0.207 321 N C 0.377 175.798 175.510 -0.149 0.000 1.141 321 N CA 0.724 53.660 53.050 -0.191 0.000 0.830 321 N CB 0.456 38.688 38.487 -0.425 0.000 1.008 321 N HN 0.281 nan 8.380 nan 0.000 0.481 322 G N 1.013 109.698 108.800 -0.192 0.000 2.578 322 G HA2 -0.318 3.642 3.960 0.000 0.000 0.275 322 G HA3 -0.318 3.642 3.960 0.000 0.000 0.275 322 G C -0.011 174.828 174.900 -0.101 0.000 1.271 322 G CA 0.137 45.157 45.100 -0.134 0.000 0.941 322 G HN 0.476 nan 8.290 nan 0.000 0.564 323 S N -0.533 115.139 115.700 -0.046 0.000 2.576 323 S HA 0.429 4.899 4.470 0.000 0.000 0.276 323 S C 1.465 176.085 174.600 0.033 0.000 1.339 323 S CA 0.295 58.479 58.200 -0.027 0.000 1.039 323 S CB 1.654 64.840 63.200 -0.023 0.000 0.902 323 S HN 1.821 nan 8.310 nan 0.000 0.516 324 L N 3.864 125.103 121.223 0.027 0.000 2.083 324 L HA -0.020 4.320 4.340 0.000 0.000 0.209 324 L C 2.420 179.364 176.870 0.124 0.000 1.083 324 L CA 1.759 56.654 54.840 0.092 0.000 0.752 324 L CB -0.839 41.249 42.059 0.048 0.000 0.899 324 L HN 0.758 nan 8.230 nan 0.000 0.433 325 V N -0.438 119.522 119.914 0.077 0.000 2.490 325 V HA -0.263 3.857 4.120 0.000 0.000 0.250 325 V C 2.049 178.194 176.094 0.085 0.000 1.061 325 V CA 2.344 64.692 62.300 0.080 0.000 1.064 325 V CB -0.464 31.397 31.823 0.063 0.000 0.670 325 V HN 0.557 nan 8.190 nan 0.000 0.461 326 D N -0.778 119.674 120.400 0.087 0.000 2.137 326 D HA -0.104 4.536 4.640 0.000 0.000 0.202 326 D C 1.816 178.187 176.300 0.118 0.000 0.970 326 D CA 1.321 55.371 54.000 0.083 0.000 0.837 326 D CB -0.294 40.546 40.800 0.067 0.000 0.981 326 D HN 0.547 nan 8.370 nan 0.000 0.475 327 F N 1.715 121.670 119.950 0.008 0.000 2.171 327 F HA -0.092 4.436 4.527 0.000 0.000 0.300 327 F C 1.985 177.812 175.800 0.044 0.000 1.090 327 F CA 1.001 59.010 58.000 0.015 0.000 1.293 327 F CB -0.321 38.679 39.000 0.000 0.000 1.013 327 F HN -0.137 nan 8.300 nan 0.000 0.486 328 L N 0.040 121.267 121.223 0.006 0.000 2.450 328 L HA -0.182 4.158 4.340 0.000 0.000 0.224 328 L C 1.903 178.762 176.870 -0.018 0.000 1.149 328 L CA 1.180 56.004 54.840 -0.027 0.000 0.816 328 L CB -0.553 41.556 42.059 0.082 0.000 0.932 328 L HN 0.143 nan 8.230 nan 0.000 0.449 329 K N -0.819 119.549 120.400 -0.053 0.000 2.361 329 K HA 0.050 4.371 4.320 0.000 0.000 0.194 329 K C 1.026 177.566 176.600 -0.101 0.000 1.032 329 K CA 0.221 56.479 56.287 -0.048 0.000 1.048 329 K CB 0.205 32.703 32.500 -0.004 0.000 0.842 329 K HN 0.339 nan 8.250 nan 0.000 0.526 330 T N -0.898 113.553 114.554 -0.172 0.000 2.788 330 T HA 0.113 4.463 4.350 0.000 0.000 0.287 330 T C -2.021 172.572 174.700 -0.179 0.000 1.007 330 T CA -1.565 60.441 62.100 -0.156 0.000 1.005 330 T CB 0.985 69.760 68.868 -0.155 0.000 1.012 330 T HN -0.254 nan 8.240 nan 0.000 0.530 331 P HA -0.068 nan 4.420 nan 0.000 0.217 331 P C 1.696 178.921 177.300 -0.125 0.000 1.148 331 P CA 1.010 64.049 63.100 -0.100 0.000 0.828 331 P CB -0.068 31.600 31.700 -0.054 0.000 0.783 332 S N -0.728 114.879 115.700 -0.155 0.000 2.357 332 S HA -0.053 4.417 4.470 0.000 0.000 0.221 332 S C 2.240 176.664 174.600 -0.292 0.000 1.031 332 S CA 1.446 59.557 58.200 -0.148 0.000 0.982 332 S CB -1.482 61.694 63.200 -0.040 0.000 0.853 332 S HN 0.249 nan 8.310 nan 0.000 0.458 333 G N 1.929 110.328 108.800 -0.667 0.000 2.440 333 G HA2 -0.162 3.799 3.960 0.000 0.000 0.218 333 G HA3 -0.162 3.799 3.960 0.000 0.000 0.218 333 G C 1.309 176.123 174.900 -0.143 0.000 1.154 333 G CA 0.703 45.414 45.100 -0.648 0.000 0.767 333 G HN 0.490 nan 8.290 nan 0.000 0.552 334 I N 0.198 120.647 120.570 -0.202 0.000 2.361 334 I HA -0.142 4.028 4.170 0.000 0.000 0.251 334 I C 2.483 178.469 176.117 -0.219 0.000 1.133 334 I CA 1.159 62.279 61.300 -0.299 0.000 1.413 334 I CB -0.089 37.762 38.000 -0.248 0.000 1.073 334 I HN 0.155 nan 8.210 nan 0.000 0.424 335 K N 0.640 120.980 120.400 -0.100 0.000 2.418 335 K HA 0.155 4.476 4.320 0.000 0.000 0.195 335 K C 0.490 177.110 176.600 0.034 0.000 1.035 335 K CA 0.066 56.330 56.287 -0.038 0.000 1.003 335 K CB 0.076 32.559 32.500 -0.027 0.000 0.793 335 K HN 0.244 nan 8.250 nan 0.000 0.494 336 L N 2.840 124.117 121.223 0.090 0.000 2.559 336 L HA -0.046 4.294 4.340 0.000 0.000 0.282 336 L C 0.967 177.921 176.870 0.139 0.000 1.232 336 L CA 0.078 54.999 54.840 0.134 0.000 0.885 336 L CB -0.212 41.948 42.059 0.169 0.000 1.131 336 L HN 0.239 nan 8.230 nan 0.000 0.498 337 T N -0.427 114.192 114.554 0.108 0.000 2.849 337 T HA 0.161 4.511 4.350 0.000 0.000 0.284 337 T C 1.047 175.805 174.700 0.096 0.000 1.004 337 T CA -0.782 61.375 62.100 0.094 0.000 1.021 337 T CB 1.430 70.345 68.868 0.079 0.000 1.013 337 T HN 0.479 nan 8.240 nan 0.000 0.527 338 I N 1.341 121.959 120.570 0.080 0.000 2.423 338 I HA -0.104 4.067 4.170 0.000 0.000 0.254 338 I C 2.113 178.291 176.117 0.101 0.000 1.151 338 I CA 1.336 62.677 61.300 0.068 0.000 1.421 338 I CB -0.933 37.094 38.000 0.044 0.000 1.079 338 I HN 0.854 nan 8.210 nan 0.000 0.431 339 N N 0.637 119.412 118.700 0.125 0.000 2.120 339 N HA -0.276 4.464 4.740 0.000 0.000 0.188 339 N C 1.905 177.583 175.510 0.279 0.000 1.024 339 N CA 1.640 54.818 53.050 0.214 0.000 0.852 339 N CB -0.203 38.387 38.487 0.172 0.000 1.003 339 N HN 0.175 nan 8.380 nan 0.000 0.424 340 K N 0.283 120.792 120.400 0.182 0.000 2.167 340 K HA 0.130 4.450 4.320 0.000 0.000 0.203 340 K C 1.784 178.419 176.600 0.058 0.000 1.052 340 K CA 0.808 57.171 56.287 0.128 0.000 0.956 340 K CB -0.267 32.307 32.500 0.123 0.000 0.735 340 K HN 0.263 nan 8.250 nan 0.000 0.451 341 L N 0.129 121.387 121.223 0.059 0.000 2.056 341 L HA -0.120 4.220 4.340 0.000 0.000 0.207 341 L C 2.170 179.049 176.870 0.014 0.000 1.078 341 L CA 1.016 55.862 54.840 0.011 0.000 0.749 341 L CB -0.411 41.630 42.059 -0.030 0.000 0.901 341 L HN 0.133 nan 8.230 nan 0.000 0.433 342 L N -0.413 120.850 121.223 0.066 0.000 2.093 342 L HA -0.201 4.140 4.340 0.000 0.000 0.208 342 L C 2.331 179.193 176.870 -0.014 0.000 1.085 342 L CA 0.995 55.894 54.840 0.097 0.000 0.755 342 L CB -0.559 41.635 42.059 0.225 0.000 0.904 342 L HN 0.304 nan 8.230 nan 0.000 0.435 343 D N 0.642 120.946 120.400 -0.159 0.000 2.087 343 D HA -0.240 4.400 4.640 0.000 0.000 0.192 343 D C 2.270 178.399 176.300 -0.286 0.000 0.993 343 D CA 1.823 55.468 54.000 -0.591 0.000 0.828 343 D CB -0.064 40.297 40.800 -0.730 0.000 0.968 343 D HN 0.157 nan 8.370 nan 0.000 0.448 344 M N 0.193 119.705 119.600 -0.146 0.000 2.108 344 M HA -0.160 4.320 4.480 0.000 0.000 0.261 344 M C 2.439 178.727 176.300 -0.020 0.000 1.066 344 M CA 1.761 57.018 55.300 -0.073 0.000 1.107 344 M CB -0.392 32.191 32.600 -0.028 0.000 1.356 344 M HN 0.131 nan 8.290 nan 0.000 0.406 345 A N 0.478 123.302 122.820 0.006 0.000 1.908 345 A HA -0.119 4.201 4.320 0.000 0.000 0.218 345 A C 2.384 180.074 177.584 0.177 0.000 1.181 345 A CA 2.135 54.227 52.037 0.092 0.000 0.627 345 A CB -0.967 18.064 19.000 0.051 0.000 0.818 345 A HN 0.530 nan 8.150 nan 0.000 0.445 346 A N -1.019 121.831 122.820 0.051 0.000 1.930 346 A HA -0.170 4.151 4.320 0.000 0.000 0.217 346 A C 2.105 179.682 177.584 -0.012 0.000 1.175 346 A CA 1.520 53.565 52.037 0.014 0.000 0.627 346 A CB -0.516 18.449 19.000 -0.059 0.000 0.815 346 A HN 0.654 nan 8.150 nan 0.000 0.443 347 Q N -0.505 119.270 119.800 -0.041 0.000 2.124 347 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 347 Q C 1.999 177.989 176.000 -0.016 0.000 0.977 347 Q CA 1.554 57.332 55.803 -0.042 0.000 0.850 347 Q CB -0.314 28.387 28.738 -0.062 0.000 0.901 347 Q HN 0.758 nan 8.270 nan 0.000 0.429 348 I N 0.315 120.905 120.570 0.033 0.000 2.202 348 I HA -0.230 3.940 4.170 0.000 0.000 0.242 348 I C 2.397 178.490 176.117 -0.041 0.000 1.091 348 I CA 0.882 62.213 61.300 0.052 0.000 1.368 348 I CB -0.405 37.717 38.000 0.204 0.000 1.058 348 I HN 0.131 nan 8.210 nan 0.000 0.410 349 A N 0.210 123.006 122.820 -0.041 0.000 1.972 349 A HA -0.255 4.065 4.320 0.000 0.000 0.219 349 A C 2.299 179.783 177.584 -0.167 0.000 1.169 349 A CA 1.800 53.680 52.037 -0.261 0.000 0.635 349 A CB -0.607 18.256 19.000 -0.229 0.000 0.810 349 A HN 0.505 nan 8.150 nan 0.000 0.446 350 E N -0.490 119.652 120.200 -0.096 0.000 2.051 350 E HA -0.123 4.227 4.350 0.000 0.000 0.192 350 E C 2.104 178.620 176.600 -0.139 0.000 0.991 350 E CA 1.039 57.393 56.400 -0.076 0.000 0.799 350 E CB -0.409 29.273 29.700 -0.029 0.000 0.748 350 E HN 0.512 nan 8.360 nan 0.000 0.449 351 G N 0.916 109.625 108.800 -0.152 0.000 2.418 351 G HA2 -0.237 3.723 3.960 0.000 0.000 0.217 351 G HA3 -0.237 3.723 3.960 0.000 0.000 0.217 351 G C 1.508 176.281 174.900 -0.211 0.000 1.158 351 G CA 0.837 45.823 45.100 -0.189 0.000 0.771 351 G HN 0.171 nan 8.290 nan 0.000 0.545 352 M N 1.203 120.584 119.600 -0.365 0.000 2.229 352 M HA 0.082 4.562 4.480 0.000 0.000 0.264 352 M C 2.983 178.993 176.300 -0.483 0.000 1.063 352 M CA 1.042 55.938 55.300 -0.673 0.000 1.114 352 M CB -1.210 30.438 32.600 -1.587 0.000 1.387 352 M HN 0.323 nan 8.290 nan 0.000 0.420 353 A N -0.176 122.498 122.820 -0.244 0.000 1.940 353 A HA -0.211 4.109 4.320 0.000 0.000 0.219 353 A C 2.099 179.666 177.584 -0.028 0.000 1.176 353 A CA 1.441 53.456 52.037 -0.036 0.000 0.631 353 A CB -1.023 17.984 19.000 0.012 0.000 0.814 353 A HN 0.440 nan 8.150 nan 0.000 0.446 354 F N 0.699 120.510 119.950 -0.232 0.000 2.084 354 F HA -0.126 4.401 4.527 0.000 0.000 0.296 354 F C 1.979 177.698 175.800 -0.135 0.000 1.111 354 F CA 1.566 59.429 58.000 -0.228 0.000 1.224 354 F CB -0.332 38.361 39.000 -0.511 0.000 0.991 354 F HN 0.178 nan 8.300 nan 0.000 0.471 355 I N 0.488 120.928 120.570 -0.216 0.000 2.208 355 I HA -0.321 3.849 4.170 0.000 0.000 0.245 355 I C 2.531 178.568 176.117 -0.133 0.000 1.097 355 I CA 2.016 63.185 61.300 -0.218 0.000 1.363 355 I CB -0.737 37.229 38.000 -0.057 0.000 1.051 355 I HN 0.338 nan 8.210 nan 0.000 0.413 356 E N 1.126 121.271 120.200 -0.091 0.000 2.085 356 E HA -0.299 4.051 4.350 0.000 0.000 0.194 356 E C 2.179 178.768 176.600 -0.018 0.000 0.994 356 E CA 1.394 57.806 56.400 0.020 0.000 0.801 356 E CB -0.101 29.677 29.700 0.129 0.000 0.743 356 E HN 0.351 nan 8.360 nan 0.000 0.453 357 E N 0.495 120.646 120.200 -0.082 0.000 2.150 357 E HA -0.159 4.191 4.350 0.000 0.000 0.193 357 E C 1.603 178.128 176.600 -0.125 0.000 0.985 357 E CA 0.673 57.023 56.400 -0.084 0.000 0.814 357 E CB 0.097 29.756 29.700 -0.067 0.000 0.752 357 E HN 0.129 nan 8.360 nan 0.000 0.466 358 R N 1.063 121.421 120.500 -0.236 0.000 2.319 358 R HA 0.049 4.389 4.340 0.000 0.000 0.204 358 R C 0.187 176.515 176.300 0.046 0.000 0.954 358 R CA -0.004 56.011 56.100 -0.140 0.000 1.066 358 R CB -0.762 29.339 30.300 -0.332 0.000 0.991 358 R HN 0.165 nan 8.270 nan 0.000 0.486 359 N N -0.583 118.115 118.700 -0.002 0.000 2.818 359 N HA -0.214 4.526 4.740 0.000 0.000 0.250 359 N C -1.082 174.363 175.510 -0.109 0.000 1.108 359 N CA 0.860 53.880 53.050 -0.050 0.000 0.745 359 N CB -1.574 36.848 38.487 -0.108 0.000 1.104 359 N HN 0.268 nan 8.380 nan 0.000 0.557 360 Y N 0.138 120.390 120.300 -0.080 0.000 2.602 360 Y HA 0.754 5.304 4.550 0.000 0.000 0.330 360 Y C 1.148 177.050 175.900 0.004 0.000 1.114 360 Y CA -0.919 57.153 58.100 -0.047 0.000 1.182 360 Y CB 1.243 39.661 38.460 -0.069 0.000 1.305 360 Y HN 0.081 nan 8.280 nan 0.000 0.502 361 I N -2.132 118.564 120.570 0.209 0.000 2.865 361 I HA 0.406 4.576 4.170 0.000 0.000 0.302 361 I C -0.106 176.128 176.117 0.196 0.000 1.140 361 I CA -0.787 60.622 61.300 0.181 0.000 1.021 361 I CB 2.536 40.619 38.000 0.138 0.000 1.233 361 I HN 0.658 nan 8.210 nan 0.000 0.427 362 H N 4.042 123.168 119.070 0.093 0.000 2.406 362 H HA 0.273 4.829 4.556 0.000 0.000 0.304 362 H C 0.774 176.102 175.328 -0.000 0.000 1.042 362 H CA 1.343 57.424 56.048 0.054 0.000 1.360 362 H CB 0.612 30.378 29.762 0.008 0.000 1.448 362 H HN 0.805 nan 8.280 nan 0.000 0.553 363 R N -0.505 120.118 120.500 0.206 0.000 3.884 363 R HA -0.170 4.170 4.340 0.000 0.000 0.464 363 R C -0.397 176.008 176.300 0.175 0.000 0.963 363 R CA 1.341 57.484 56.100 0.070 0.000 1.408 363 R CB -1.432 28.673 30.300 -0.324 0.000 2.054 363 R HN 0.317 nan 8.270 nan 0.000 0.522 364 D N 0.393 121.015 120.400 0.369 0.000 2.837 364 D HA 0.135 4.775 4.640 0.000 0.000 0.340 364 D C -0.958 175.472 176.300 0.216 0.000 1.451 364 D CA -0.380 53.782 54.000 0.269 0.000 0.798 364 D CB 0.294 41.177 40.800 0.138 0.000 1.169 364 D HN 0.003 nan 8.370 nan 0.000 0.449 365 L N 2.648 123.957 121.223 0.143 0.000 2.433 365 L HA 0.383 4.723 4.340 0.000 0.000 0.275 365 L C 0.001 176.911 176.870 0.066 0.000 1.128 365 L CA 0.609 55.407 54.840 -0.069 0.000 0.875 365 L CB -0.231 41.845 42.059 0.027 0.000 1.171 365 L HN 0.243 nan 8.230 nan 0.000 0.463 366 R N 3.602 124.080 120.500 -0.037 0.000 2.709 366 R HA 0.593 4.933 4.340 0.000 0.000 0.270 366 R C 0.112 176.390 176.300 -0.036 0.000 1.038 366 R CA -0.328 55.748 56.100 -0.040 0.000 0.872 366 R CB 0.285 30.271 30.300 -0.523 0.000 1.259 366 R HN 0.362 nan 8.270 nan 0.000 0.473 367 A N 1.310 124.163 122.820 0.055 0.000 1.958 367 A HA -0.199 4.121 4.320 0.000 0.000 0.221 367 A C 2.178 179.750 177.584 -0.020 0.000 1.178 367 A CA 2.481 54.541 52.037 0.038 0.000 0.642 367 A CB -0.940 18.118 19.000 0.097 0.000 0.816 367 A HN 0.898 nan 8.150 nan 0.000 0.453 368 A N -0.415 122.361 122.820 -0.074 0.000 2.019 368 A HA -0.131 4.189 4.320 0.000 0.000 0.219 368 A C 1.464 178.993 177.584 -0.090 0.000 1.164 368 A CA 1.528 53.513 52.037 -0.087 0.000 0.644 368 A CB -0.374 18.539 19.000 -0.145 0.000 0.805 368 A HN 0.524 nan 8.150 nan 0.000 0.449 369 N N -0.047 118.589 118.700 -0.107 0.000 2.279 369 N HA 0.208 4.948 4.740 0.000 0.000 0.226 369 N C -0.773 174.664 175.510 -0.123 0.000 1.126 369 N CA 0.161 53.145 53.050 -0.111 0.000 0.846 369 N CB 0.618 39.045 38.487 -0.100 0.000 1.050 369 N HN 0.228 nan 8.380 nan 0.000 0.502 370 I N 1.670 122.187 120.570 -0.089 0.000 2.389 370 I HA 0.359 4.529 4.170 0.000 0.000 0.288 370 I C 0.080 176.151 176.117 -0.076 0.000 0.999 370 I CA -0.577 60.676 61.300 -0.078 0.000 1.129 370 I CB 1.612 39.586 38.000 -0.043 0.000 1.288 370 I HN -0.211 nan 8.210 nan 0.000 0.444 371 L N 6.067 127.235 121.223 -0.092 0.000 2.334 371 L HA 0.650 4.990 4.340 0.000 0.000 0.275 371 L C -0.307 176.477 176.870 -0.144 0.000 1.036 371 L CA -1.020 53.748 54.840 -0.119 0.000 0.807 371 L CB 2.053 44.032 42.059 -0.134 0.000 1.231 371 L HN 0.186 nan 8.230 nan 0.000 0.438 372 V N 0.728 120.519 119.914 -0.204 0.000 2.513 372 V HA 0.385 4.505 4.120 0.000 0.000 0.299 372 V C 0.275 176.193 176.094 -0.293 0.000 1.035 372 V CA -0.601 61.527 62.300 -0.286 0.000 0.889 372 V CB 1.704 33.228 31.823 -0.499 0.000 0.988 372 V HN 0.946 nan 8.190 nan 0.000 0.440 373 S N 2.030 117.586 115.700 -0.240 0.000 2.681 373 S HA 0.200 4.670 4.470 0.000 0.000 0.270 373 S C 0.982 175.473 174.600 -0.182 0.000 1.209 373 S CA 0.005 58.096 58.200 -0.182 0.000 0.988 373 S CB 1.034 64.167 63.200 -0.111 0.000 1.006 373 S HN 0.869 nan 8.310 nan 0.000 0.558 374 D N -0.013 120.327 120.400 -0.101 0.000 2.264 374 D HA -0.145 4.495 4.640 0.000 0.000 0.208 374 D C 1.410 177.683 176.300 -0.046 0.000 0.966 374 D CA 1.576 55.541 54.000 -0.057 0.000 0.864 374 D CB -0.874 39.929 40.800 0.005 0.000 0.933 374 D HN 0.692 nan 8.370 nan 0.000 0.499 375 T N -2.041 112.482 114.554 -0.051 0.000 3.122 375 T HA 0.281 4.631 4.350 0.000 0.000 0.250 375 T C 0.932 175.602 174.700 -0.049 0.000 1.067 375 T CA -0.509 61.574 62.100 -0.029 0.000 0.966 375 T CB -0.169 68.690 68.868 -0.016 0.000 1.002 375 T HN 0.019 nan 8.240 nan 0.000 0.542 376 L N 1.578 122.733 121.223 -0.114 0.000 3.598 376 L HA -0.147 4.193 4.340 0.000 0.000 0.422 376 L C 0.585 177.386 176.870 -0.115 0.000 1.262 376 L CA 0.712 55.462 54.840 -0.150 0.000 0.889 376 L CB -2.889 39.143 42.059 -0.044 0.000 1.857 376 L HN 0.770 nan 8.230 nan 0.000 0.858 377 S N -2.700 112.929 115.700 -0.118 0.000 2.593 377 S HA 0.853 5.324 4.470 0.000 0.000 0.297 377 S C 0.114 174.649 174.600 -0.109 0.000 1.112 377 S CA -0.683 57.462 58.200 -0.092 0.000 1.043 377 S CB 2.420 65.581 63.200 -0.066 0.000 1.054 377 S HN 0.250 nan 8.310 nan 0.000 0.516 378 C N 1.665 120.914 119.300 -0.084 0.000 2.454 378 C HA 0.784 5.244 4.460 0.000 0.000 0.336 378 C C 0.043 175.003 174.990 -0.050 0.000 1.189 378 C CA -0.782 58.190 59.018 -0.076 0.000 1.877 378 C CB 0.844 28.550 27.740 -0.056 0.000 2.348 378 C HN 0.931 nan 8.230 nan 0.000 0.508 379 K N 1.634 122.005 120.400 -0.049 0.000 2.502 379 K HA 0.551 4.871 4.320 0.000 0.000 0.257 379 K C -1.195 175.391 176.600 -0.024 0.000 0.938 379 K CA -0.616 55.661 56.287 -0.017 0.000 0.819 379 K CB 1.665 34.162 32.500 -0.004 0.000 1.333 379 K HN 0.405 nan 8.250 nan 0.000 0.434 380 I N 2.002 122.577 120.570 0.008 0.000 2.529 380 I HA 0.325 4.495 4.170 0.000 0.000 0.284 380 I C 0.495 176.580 176.117 -0.054 0.000 1.082 380 I CA 0.125 61.395 61.300 -0.049 0.000 1.406 380 I CB 0.562 38.559 38.000 -0.005 0.000 1.405 380 I HN 0.772 nan 8.210 nan 0.000 0.548 381 A N 4.265 126.940 122.820 -0.242 0.000 2.524 381 A HA 0.606 4.926 4.320 0.000 0.000 0.286 381 A C -0.466 176.812 177.584 -0.510 0.000 1.203 381 A CA -0.473 51.379 52.037 -0.308 0.000 0.736 381 A CB 1.032 19.955 19.000 -0.128 0.000 1.322 381 A HN 0.736 nan 8.150 nan 0.000 0.424 382 D N -1.245 118.918 120.400 -0.395 0.000 3.908 382 D HA -0.146 4.494 4.640 0.000 0.000 0.237 382 D C -0.842 175.101 176.300 -0.594 0.000 1.091 382 D CA 0.727 54.536 54.000 -0.318 0.000 1.147 382 D CB -1.000 39.695 40.800 -0.174 0.000 0.857 382 D HN 0.443 nan 8.370 nan 0.000 0.410 383 F N 0.569 120.398 119.950 -0.201 0.000 2.713 383 F HA 0.339 4.866 4.527 0.000 0.000 0.294 383 F C 2.201 177.850 175.800 -0.252 0.000 1.152 383 F CA 0.033 57.844 58.000 -0.316 0.000 1.385 383 F CB 0.534 39.404 39.000 -0.216 0.000 0.981 383 F HN 0.337 nan 8.300 nan 0.000 0.514 384 G N 0.379 109.096 108.800 -0.139 0.000 2.442 384 G HA2 -0.183 3.777 3.960 0.000 0.000 0.219 384 G HA3 -0.183 3.777 3.960 0.000 0.000 0.219 384 G C 1.465 176.300 174.900 -0.108 0.000 1.141 384 G CA 0.706 45.738 45.100 -0.114 0.000 0.763 384 G HN 0.425 nan 8.290 nan 0.000 0.554 385 L N 0.512 121.650 121.223 -0.142 0.000 2.616 385 L HA 0.380 4.721 4.340 0.000 0.000 0.229 385 L C 1.684 178.473 176.870 -0.134 0.000 1.110 385 L CA -0.375 54.395 54.840 -0.118 0.000 0.884 385 L CB 0.018 42.027 42.059 -0.083 0.000 1.115 385 L HN 0.199 nan 8.230 nan 0.000 0.481 386 A N 1.338 124.076 122.820 -0.136 0.000 2.531 386 A HA 0.366 4.687 4.320 0.000 0.000 0.236 386 A C 0.068 177.680 177.584 0.048 0.000 1.062 386 A CA 0.426 52.449 52.037 -0.024 0.000 0.760 386 A CB 0.146 19.205 19.000 0.099 0.000 0.995 386 A HN 0.234 nan 8.150 nan 0.000 0.501 387 R N 0.855 121.408 120.500 0.087 0.000 2.626 387 R HA 0.338 4.679 4.340 0.000 0.000 0.274 387 R C -1.541 174.690 176.300 -0.115 0.000 1.031 387 R CA -0.983 55.126 56.100 0.014 0.000 0.898 387 R CB 1.382 31.651 30.300 -0.052 0.000 1.222 387 R HN 0.653 nan 8.270 nan 0.000 0.455 388 L N 2.715 123.715 121.223 -0.372 0.000 2.410 388 L HA 0.292 4.632 4.340 0.000 0.000 0.273 388 L C -0.415 176.223 176.870 -0.387 0.000 1.152 388 L CA -0.075 54.260 54.840 -0.843 0.000 0.855 388 L CB 0.251 41.839 42.059 -0.786 0.000 1.129 388 L HN 0.441 nan 8.230 nan 0.000 0.463 389 I N 4.993 125.367 120.570 -0.327 0.000 2.291 389 I HA 0.194 4.364 4.170 0.000 0.000 0.290 389 I C 1.151 177.185 176.117 -0.138 0.000 1.050 389 I CA 0.313 61.519 61.300 -0.158 0.000 1.245 389 I CB 0.875 38.828 38.000 -0.079 0.000 1.405 389 I HN 0.764 nan 8.210 nan 0.000 0.478 390 E N 2.846 122.980 120.200 -0.110 0.000 2.107 390 E HA -0.117 4.233 4.350 0.000 0.000 0.191 390 E C 0.563 177.130 176.600 -0.055 0.000 0.982 390 E CA 1.026 57.374 56.400 -0.085 0.000 0.809 390 E CB 0.373 30.030 29.700 -0.071 0.000 0.756 390 E HN 0.634 nan 8.360 nan 0.000 0.459 391 D N -1.011 119.365 120.400 -0.040 0.000 2.838 391 D HA 0.044 4.684 4.640 0.000 0.000 0.245 391 D C 1.337 177.627 176.300 -0.016 0.000 1.424 391 D CA 0.331 54.317 54.000 -0.024 0.000 1.214 391 D CB 0.065 40.855 40.800 -0.016 0.000 0.937 391 D HN -0.032 nan 8.370 nan 0.000 0.232 392 N N -0.479 118.219 118.700 -0.003 0.000 2.486 392 N HA -0.031 4.709 4.740 0.000 0.000 0.242 392 N C -0.417 175.109 175.510 0.026 0.000 1.083 392 N CA 0.311 53.367 53.050 0.009 0.000 0.844 392 N CB 1.029 39.522 38.487 0.010 0.000 1.527 392 N HN 0.232 nan 8.380 nan 0.000 0.462 396 A N 2.734 125.720 122.820 0.277 0.000 2.256 396 A HA 0.861 5.181 4.320 0.000 0.000 0.276 396 A C 0.951 178.654 177.584 0.198 0.000 1.259 396 A CA -0.001 52.200 52.037 0.274 0.000 0.813 396 A CB 0.043 19.352 19.000 0.515 0.000 1.200 396 A HN 1.191 nan 8.150 nan 0.000 0.506 397 R N -0.786 119.817 120.500 0.172 0.000 2.457 397 R HA 0.412 4.752 4.340 0.000 0.000 0.284 397 R C 0.566 176.935 176.300 0.115 0.000 1.024 397 R CA -0.058 56.108 56.100 0.110 0.000 1.025 397 R CB -0.418 29.923 30.300 0.068 0.000 1.063 397 R HN 0.797 nan 8.270 nan 0.000 0.493 398 E N 1.095 121.346 120.200 0.085 0.000 2.393 398 E HA -0.117 4.233 4.350 0.000 0.000 0.201 398 E C 1.703 178.340 176.600 0.062 0.000 1.025 398 E CA 1.788 58.234 56.400 0.076 0.000 0.856 398 E CB 0.058 29.791 29.700 0.055 0.000 0.771 398 E HN 0.884 nan 8.360 nan 0.000 0.526 399 G N 0.371 109.200 108.800 0.048 0.000 2.762 399 G HA2 0.207 4.168 3.960 0.000 0.000 0.209 399 G HA3 0.207 4.168 3.960 0.000 0.000 0.209 399 G C 0.695 175.592 174.900 -0.005 0.000 1.134 399 G CA 0.311 45.423 45.100 0.021 0.000 0.781 399 G HN 0.300 nan 8.290 nan 0.000 0.528 400 A N 0.206 123.028 122.820 0.003 0.000 2.561 400 A HA 0.510 4.830 4.320 0.000 0.000 0.234 400 A C 0.548 178.009 177.584 -0.205 0.000 1.055 400 A CA 1.026 52.993 52.037 -0.117 0.000 0.756 400 A CB -0.146 18.857 19.000 0.005 0.000 0.986 400 A HN 0.847 nan 8.150 nan 0.000 0.505 401 K N 1.311 121.428 120.400 -0.472 0.000 2.371 401 K HA 0.784 5.104 4.320 0.000 0.000 0.251 401 K C -1.078 175.124 176.600 -0.664 0.000 0.934 401 K CA -0.479 55.605 56.287 -0.337 0.000 0.798 401 K CB 1.275 33.689 32.500 -0.143 0.000 1.204 401 K HN 0.701 nan 8.250 nan 0.000 0.427 402 F N 0.354 120.369 119.950 0.108 0.000 2.613 402 F HA 0.527 5.055 4.527 0.000 0.000 0.314 402 F C -2.167 173.718 175.800 0.142 0.000 1.075 402 F CA -2.528 55.554 58.000 0.137 0.000 0.945 402 F CB 2.252 41.381 39.000 0.215 0.000 1.310 402 F HN 0.310 nan 8.300 nan 0.000 0.467 403 P HA 0.076 nan 4.420 nan 0.000 0.258 403 P C 0.850 178.374 177.300 0.375 0.000 1.187 403 P CA 0.163 63.483 63.100 0.366 0.000 0.767 403 P CB 0.258 32.204 31.700 0.410 0.000 0.770 404 I N 3.472 124.195 120.570 0.255 0.000 2.179 404 I HA -0.215 3.955 4.170 0.000 0.000 0.242 404 I C 1.794 177.982 176.117 0.118 0.000 1.088 404 I CA 1.709 63.092 61.300 0.137 0.000 1.357 404 I CB -0.936 37.090 38.000 0.044 0.000 1.051 404 I HN 0.434 nan 8.210 nan 0.000 0.409 405 K N -0.814 119.667 120.400 0.136 0.000 2.280 405 K HA -0.179 4.141 4.320 0.000 0.000 0.202 405 K C 1.948 178.570 176.600 0.036 0.000 1.047 405 K CA 1.112 57.400 56.287 0.003 0.000 0.942 405 K CB -0.045 32.336 32.500 -0.197 0.000 0.739 405 K HN 0.431 nan 8.250 nan 0.000 0.457 406 W N 1.146 122.602 121.300 0.260 0.000 3.013 406 W HA 0.095 4.755 4.660 0.000 0.000 0.280 406 W C 0.195 176.898 176.519 0.306 0.000 1.249 406 W CA 0.095 57.623 57.345 0.305 0.000 1.577 406 W CB 0.328 29.934 29.460 0.245 0.000 1.057 406 W HN -0.159 nan 8.180 nan 0.000 0.613 407 T N 1.276 116.043 114.554 0.355 0.000 2.882 407 T HA 0.519 4.869 4.350 0.000 0.000 0.287 407 T C 0.313 174.832 174.700 -0.302 0.000 0.992 407 T CA -0.420 61.748 62.100 0.115 0.000 1.076 407 T CB 2.136 71.062 68.868 0.096 0.000 0.961 407 T HN -0.050 nan 8.240 nan 0.000 0.490 408 A N 4.069 126.584 122.820 -0.510 0.000 2.445 408 A HA 0.399 4.720 4.320 0.000 0.000 0.242 408 A C -1.246 175.820 177.584 -0.863 0.000 1.075 408 A CA -1.232 50.148 52.037 -1.095 0.000 0.777 408 A CB -0.219 18.446 19.000 -0.559 0.000 1.013 408 A HN 0.542 nan 8.150 nan 0.000 0.493 409 P HA -0.250 nan 4.420 nan 0.000 0.215 409 P C 1.469 178.415 177.300 -0.591 0.000 1.157 409 P CA 1.829 64.539 63.100 -0.650 0.000 0.874 409 P CB 0.062 31.423 31.700 -0.566 0.000 0.790 410 E N 0.142 120.024 120.200 -0.529 0.000 2.118 410 E HA -0.219 4.132 4.350 0.000 0.000 0.195 410 E C 1.900 178.181 176.600 -0.532 0.000 0.992 410 E CA 1.965 58.071 56.400 -0.491 0.000 0.804 410 E CB -1.260 28.323 29.700 -0.195 0.000 0.741 410 E HN 0.172 nan 8.360 nan 0.000 0.458 411 A N 1.660 124.107 122.820 -0.621 0.000 1.897 411 A HA -0.015 4.305 4.320 0.000 0.000 0.215 411 A C 2.447 179.709 177.584 -0.536 0.000 1.181 411 A CA 1.225 52.737 52.037 -0.875 0.000 0.620 411 A CB -0.595 17.566 19.000 -1.398 0.000 0.821 411 A HN 0.250 nan 8.150 nan 0.000 0.443 412 I N -0.027 120.289 120.570 -0.422 0.000 2.315 412 I HA -0.271 3.899 4.170 0.000 0.000 0.248 412 I C 2.083 178.059 176.117 -0.234 0.000 1.117 412 I CA 1.677 62.838 61.300 -0.232 0.000 1.404 412 I CB -0.450 37.416 38.000 -0.225 0.000 1.071 412 I HN 0.452 nan 8.210 nan 0.000 0.419 413 N N -0.800 117.646 118.700 -0.423 0.000 2.368 413 N HA -0.068 4.672 4.740 0.000 0.000 0.176 413 N C 1.006 176.343 175.510 -0.288 0.000 1.021 413 N CA 0.739 53.513 53.050 -0.460 0.000 0.888 413 N CB 0.230 38.250 38.487 -0.778 0.000 0.995 413 N HN 0.256 nan 8.380 nan 0.000 0.437 414 Y N -0.863 119.372 120.300 -0.109 0.000 2.453 414 Y HA 0.394 4.944 4.550 0.000 0.000 0.247 414 Y C 1.540 177.405 175.900 -0.058 0.000 1.124 414 Y CA -0.514 57.541 58.100 -0.076 0.000 1.243 414 Y CB 0.106 38.515 38.460 -0.085 0.000 1.213 414 Y HN -0.015 nan 8.280 nan 0.000 0.523 415 G N 1.398 110.191 108.800 -0.012 0.000 2.153 415 G HA2 -0.288 3.672 3.960 0.000 0.000 0.252 415 G HA3 -0.288 3.672 3.960 0.000 0.000 0.252 415 G C 0.206 175.118 174.900 0.020 0.000 0.994 415 G CA 0.565 45.690 45.100 0.040 0.000 0.698 415 G HN 0.488 nan 8.290 nan 0.000 0.521 416 T N -1.331 113.153 114.554 -0.116 0.000 2.744 416 T HA 0.710 5.061 4.350 0.000 0.000 0.291 416 T C -0.343 174.207 174.700 -0.250 0.000 0.957 416 T CA -0.778 61.298 62.100 -0.039 0.000 1.002 416 T CB 1.445 70.337 68.868 0.039 0.000 0.919 416 T HN 0.287 nan 8.240 nan 0.000 0.468 417 F N 2.086 122.017 119.950 -0.031 0.000 2.495 417 F HA 0.706 5.234 4.527 0.000 0.000 0.327 417 F C 0.980 176.781 175.800 0.001 0.000 1.103 417 F CA -0.578 57.398 58.000 -0.039 0.000 0.949 417 F CB 2.521 41.477 39.000 -0.073 0.000 1.142 417 F HN 0.951 nan 8.300 nan 0.000 0.457 418 T N -0.611 114.058 114.554 0.191 0.000 2.812 418 T HA 0.366 4.716 4.350 0.000 0.000 0.294 418 T C 0.396 175.204 174.700 0.179 0.000 1.159 418 T CA -0.598 61.589 62.100 0.144 0.000 1.008 418 T CB 1.141 70.062 68.868 0.089 0.000 1.289 418 T HN 0.427 nan 8.240 nan 0.000 0.514 419 I N 0.888 121.557 120.570 0.164 0.000 2.567 419 I HA 0.027 4.197 4.170 0.000 0.000 0.257 419 I C 1.935 178.192 176.117 0.233 0.000 1.184 419 I CA 1.438 62.877 61.300 0.231 0.000 1.451 419 I CB -0.495 37.634 38.000 0.215 0.000 1.089 419 I HN 0.533 nan 8.210 nan 0.000 0.441 420 K N 0.079 120.567 120.400 0.146 0.000 2.283 420 K HA 0.029 4.349 4.320 0.000 0.000 0.202 420 K C 2.154 178.860 176.600 0.177 0.000 1.048 420 K CA 1.041 57.395 56.287 0.112 0.000 0.948 420 K CB -0.466 32.081 32.500 0.079 0.000 0.742 420 K HN 0.331 nan 8.250 nan 0.000 0.458 421 S N 1.520 117.333 115.700 0.188 0.000 2.387 421 S HA -0.094 4.377 4.470 0.000 0.000 0.226 421 S C 1.325 176.125 174.600 0.335 0.000 1.026 421 S CA 1.059 59.375 58.200 0.194 0.000 0.972 421 S CB -0.092 63.182 63.200 0.124 0.000 0.814 421 S HN 0.269 nan 8.310 nan 0.000 0.477 422 D N 1.333 121.959 120.400 0.376 0.000 2.144 422 D HA -0.047 4.593 4.640 0.000 0.000 0.199 422 D C 2.034 178.673 176.300 0.565 0.000 0.984 422 D CA 0.638 54.928 54.000 0.485 0.000 0.834 422 D CB -0.471 40.639 40.800 0.518 0.000 0.955 422 D HN 0.162 nan 8.370 nan 0.000 0.465 423 V N 0.962 121.065 119.914 0.316 0.000 2.287 423 V HA -0.227 3.894 4.120 0.000 0.000 0.248 423 V C 2.201 178.457 176.094 0.269 0.000 1.053 423 V CA 1.459 63.745 62.300 -0.023 0.000 1.027 423 V CB -0.480 31.191 31.823 -0.252 0.000 0.646 423 V HN 0.401 nan 8.190 nan 0.000 0.447 424 W N 1.104 122.518 121.300 0.189 0.000 2.335 424 W HA -0.210 4.450 4.660 0.000 0.000 0.311 424 W C 2.570 179.330 176.519 0.401 0.000 1.213 424 W CA 2.179 59.711 57.345 0.311 0.000 1.274 424 W CB -0.615 29.006 29.460 0.268 0.000 1.148 424 W HN 0.345 nan 8.180 nan 0.000 0.498 425 S N 0.758 116.894 115.700 0.726 0.000 2.383 425 S HA -0.242 4.228 4.470 0.000 0.000 0.229 425 S C 1.559 176.480 174.600 0.534 0.000 1.030 425 S CA 1.613 60.201 58.200 0.646 0.000 1.002 425 S CB -1.065 62.464 63.200 0.548 0.000 0.829 425 S HN 0.303 nan 8.310 nan 0.000 0.467 426 F N 2.676 122.826 119.950 0.333 0.000 2.126 426 F HA -0.038 4.490 4.527 0.000 0.000 0.299 426 F C 2.310 178.175 175.800 0.109 0.000 1.096 426 F CA 1.136 59.278 58.000 0.237 0.000 1.255 426 F CB -1.113 38.052 39.000 0.276 0.000 0.997 426 F HN 0.210 nan 8.300 nan 0.000 0.479 427 G N 1.194 110.007 108.800 0.022 0.000 2.491 427 G HA2 -0.272 3.688 3.960 0.000 0.000 0.218 427 G HA3 -0.272 3.688 3.960 0.000 0.000 0.218 427 G C 1.689 176.601 174.900 0.021 0.000 1.180 427 G CA 1.208 46.100 45.100 -0.346 0.000 0.774 427 G HN 0.352 nan 8.290 nan 0.000 0.562 428 I N 0.805 121.580 120.570 0.343 0.000 2.208 428 I HA -0.098 4.072 4.170 0.000 0.000 0.245 428 I C 2.709 178.897 176.117 0.118 0.000 1.097 428 I CA 0.768 62.199 61.300 0.218 0.000 1.363 428 I CB -1.213 36.852 38.000 0.109 0.000 1.051 428 I HN 0.188 nan 8.210 nan 0.000 0.413 429 L N 0.442 121.755 121.223 0.149 0.000 2.079 429 L HA -0.206 4.134 4.340 0.000 0.000 0.210 429 L C 2.565 179.375 176.870 -0.100 0.000 1.081 429 L CA 1.196 56.091 54.840 0.092 0.000 0.752 429 L CB -0.107 41.998 42.059 0.077 0.000 0.896 429 L HN 0.161 nan 8.230 nan 0.000 0.433 430 L N -0.541 120.510 121.223 -0.287 0.000 2.083 430 L HA -0.217 4.123 4.340 0.000 0.000 0.209 430 L C 2.710 179.504 176.870 -0.128 0.000 1.083 430 L CA 1.846 56.505 54.840 -0.303 0.000 0.752 430 L CB -1.113 40.699 42.059 -0.412 0.000 0.899 430 L HN 0.506 nan 8.230 nan 0.000 0.433 431 T N -3.480 111.042 114.554 -0.054 0.000 2.867 431 T HA -0.162 4.188 4.350 0.000 0.000 0.268 431 T C 1.579 176.270 174.700 -0.015 0.000 1.057 431 T CA 1.032 63.123 62.100 -0.014 0.000 1.136 431 T CB -0.204 68.660 68.868 -0.006 0.000 0.874 431 T HN 0.370 nan 8.240 nan 0.000 0.466 432 E N 0.806 121.015 120.200 0.015 0.000 2.110 432 E HA -0.005 4.346 4.350 0.000 0.000 0.193 432 E C 2.162 178.760 176.600 -0.003 0.000 0.988 432 E CA 1.168 57.601 56.400 0.055 0.000 0.804 432 E CB -0.298 29.492 29.700 0.150 0.000 0.745 432 E HN 0.569 nan 8.360 nan 0.000 0.458 433 I N 0.391 120.933 120.570 -0.046 0.000 2.142 433 I HA -0.230 3.940 4.170 0.000 0.000 0.240 433 I C 2.498 178.506 176.117 -0.181 0.000 1.078 433 I CA 0.755 61.993 61.300 -0.103 0.000 1.343 433 I CB -0.238 37.703 38.000 -0.098 0.000 1.046 433 I HN 0.014 nan 8.210 nan 0.000 0.405 434 V N 0.953 120.796 119.914 -0.119 0.000 2.759 434 V HA -0.200 3.921 4.120 0.000 0.000 0.256 434 V C 2.216 178.277 176.094 -0.055 0.000 1.080 434 V CA 2.351 64.591 62.300 -0.100 0.000 1.101 434 V CB -0.585 31.213 31.823 -0.042 0.000 0.698 434 V HN 0.677 nan 8.190 nan 0.000 0.477 435 T N -4.044 110.494 114.554 -0.027 0.000 3.105 435 T HA 0.114 4.464 4.350 0.000 0.000 0.253 435 T C 0.598 175.380 174.700 0.136 0.000 1.047 435 T CA 0.048 62.182 62.100 0.056 0.000 0.944 435 T CB -0.387 68.499 68.868 0.031 0.000 1.016 435 T HN 0.619 nan 8.240 nan 0.000 0.544 436 H N 0.983 120.056 119.070 0.005 0.000 2.748 436 H HA -0.175 4.381 4.556 0.000 0.000 0.322 436 H C 1.425 176.762 175.328 0.014 0.000 1.208 436 H CA 0.948 56.996 56.048 0.001 0.000 1.151 436 H CB -1.739 28.009 29.762 -0.023 0.000 1.505 436 H HN 0.924 nan 8.280 nan 0.000 0.429 437 G N 0.136 108.986 108.800 0.084 0.000 2.141 437 G HA2 -0.327 3.633 3.960 0.000 0.000 0.242 437 G HA3 -0.327 3.633 3.960 0.000 0.000 0.242 437 G C 0.355 175.318 174.900 0.105 0.000 0.982 437 G CA 0.401 45.560 45.100 0.098 0.000 0.662 437 G HN 0.668 nan 8.290 nan 0.000 0.527 438 R N 0.096 120.649 120.500 0.088 0.000 2.594 438 R HA 0.510 4.850 4.340 0.000 0.000 0.272 438 R C 0.925 177.279 176.300 0.089 0.000 1.074 438 R CA -0.618 55.527 56.100 0.075 0.000 1.105 438 R CB 0.164 30.491 30.300 0.045 0.000 1.008 438 R HN 0.271 nan 8.270 nan 0.000 0.472 439 I N 6.589 127.216 120.570 0.095 0.000 2.618 439 I HA 0.055 4.225 4.170 0.000 0.000 0.284 439 I C -1.460 174.650 176.117 -0.013 0.000 1.146 439 I CA -1.488 59.875 61.300 0.105 0.000 1.425 439 I CB 0.722 38.795 38.000 0.122 0.000 1.383 439 I HN 0.529 nan 8.210 nan 0.000 0.562 440 P HA -0.090 nan 4.420 nan 0.000 0.269 440 P C -0.878 176.347 177.300 -0.126 0.000 1.217 440 P CA 0.075 63.000 63.100 -0.292 0.000 0.783 440 P CB 0.212 31.572 31.700 -0.566 0.000 0.898 441 Y N -2.753 117.455 120.300 -0.153 0.000 3.001 441 Y HA -0.155 4.395 4.550 0.000 0.000 0.187 441 Y C -1.781 174.074 175.900 -0.075 0.000 1.462 441 Y CA -0.216 57.813 58.100 -0.119 0.000 0.936 441 Y CB -2.973 35.403 38.460 -0.139 0.000 1.337 441 Y HN 0.403 nan 8.280 nan 0.000 0.428 442 P HA 0.163 nan 4.420 nan 0.000 0.262 442 P C 1.074 178.395 177.300 0.035 0.000 1.182 442 P CA 2.034 65.150 63.100 0.025 0.000 0.761 442 P CB 0.667 32.366 31.700 -0.001 0.000 0.795 443 G N 1.978 110.797 108.800 0.032 0.000 2.153 443 G HA2 -0.282 3.678 3.960 0.000 0.000 0.252 443 G HA3 -0.282 3.678 3.960 0.000 0.000 0.252 443 G C -0.037 174.879 174.900 0.027 0.000 0.994 443 G CA -0.019 45.096 45.100 0.026 0.000 0.698 443 G HN 0.470 nan 8.290 nan 0.000 0.521 444 M N 1.116 120.738 119.600 0.037 0.000 2.393 444 M HA 0.471 4.952 4.480 0.000 0.000 0.316 444 M C 0.738 177.039 176.300 0.003 0.000 1.087 444 M CA -0.373 54.938 55.300 0.019 0.000 0.937 444 M CB 2.157 34.769 32.600 0.021 0.000 1.668 444 M HN 0.319 nan 8.290 nan 0.000 0.438 445 T N -1.825 112.722 114.554 -0.012 0.000 2.816 445 T HA 0.291 4.641 4.350 0.000 0.000 0.282 445 T C 0.893 175.564 174.700 -0.048 0.000 0.993 445 T CA -0.723 61.369 62.100 -0.013 0.000 0.994 445 T CB 0.710 69.572 68.868 -0.009 0.000 1.025 445 T HN 0.586 nan 8.240 nan 0.000 0.529 446 N N 1.631 120.308 118.700 -0.037 0.000 2.069 446 N HA -0.029 4.711 4.740 0.000 0.000 0.191 446 N C -0.897 174.560 175.510 -0.088 0.000 1.031 446 N CA 1.181 54.191 53.050 -0.067 0.000 0.852 446 N CB -1.523 36.951 38.487 -0.022 0.000 1.018 446 N HN 0.581 nan 8.380 nan 0.000 0.423 447 P HA -0.052 nan 4.420 nan 0.000 0.223 447 P C 1.074 178.330 177.300 -0.073 0.000 1.151 447 P CA 1.100 64.163 63.100 -0.061 0.000 0.787 447 P CB 0.052 31.729 31.700 -0.038 0.000 0.788 448 E N -0.399 119.759 120.200 -0.070 0.000 2.072 448 E HA -0.085 4.266 4.350 0.000 0.000 0.191 448 E C 2.024 178.560 176.600 -0.105 0.000 0.985 448 E CA 0.856 57.218 56.400 -0.062 0.000 0.801 448 E CB -0.407 29.269 29.700 -0.040 0.000 0.750 448 E HN 0.019 nan 8.360 nan 0.000 0.452 449 V N 1.611 121.409 119.914 -0.192 0.000 2.295 449 V HA -0.273 3.847 4.120 0.000 0.000 0.246 449 V C 2.258 178.190 176.094 -0.270 0.000 1.049 449 V CA 1.601 63.681 62.300 -0.367 0.000 1.024 449 V CB -0.374 31.086 31.823 -0.606 0.000 0.648 449 V HN 0.273 nan 8.190 nan 0.000 0.447 450 I N -0.015 120.435 120.570 -0.200 0.000 2.226 450 I HA -0.292 3.878 4.170 0.000 0.000 0.245 450 I C 3.045 179.092 176.117 -0.115 0.000 1.100 450 I CA 1.813 63.020 61.300 -0.154 0.000 1.374 450 I CB -0.880 37.044 38.000 -0.127 0.000 1.057 450 I HN 0.475 nan 8.210 nan 0.000 0.413 451 Q N 1.217 120.960 119.800 -0.096 0.000 2.050 451 Q HA -0.268 4.072 4.340 0.000 0.000 0.202 451 Q C 1.866 177.818 176.000 -0.080 0.000 0.980 451 Q CA 2.344 58.100 55.803 -0.077 0.000 0.840 451 Q CB -1.331 27.373 28.738 -0.056 0.000 0.898 451 Q HN 0.585 nan 8.270 nan 0.000 0.424 452 N N 0.254 118.925 118.700 -0.048 0.000 2.120 452 N HA -0.020 4.720 4.740 0.000 0.000 0.188 452 N C 1.751 177.259 175.510 -0.004 0.000 1.024 452 N CA 1.415 54.475 53.050 0.015 0.000 0.852 452 N CB -0.163 38.413 38.487 0.149 0.000 1.003 452 N HN 0.496 nan 8.380 nan 0.000 0.424 453 L N 0.950 122.160 121.223 -0.022 0.000 2.012 453 L HA -0.166 4.174 4.340 0.000 0.000 0.210 453 L C 1.886 178.749 176.870 -0.011 0.000 1.073 453 L CA 1.330 56.181 54.840 0.018 0.000 0.748 453 L CB -0.454 41.603 42.059 -0.003 0.000 0.891 453 L HN 0.284 nan 8.230 nan 0.000 0.431 454 E N -0.060 120.103 120.200 -0.062 0.000 2.265 454 E HA -0.201 4.150 4.350 0.000 0.000 0.196 454 E C 2.078 178.621 176.600 -0.096 0.000 0.996 454 E CA 0.689 57.047 56.400 -0.071 0.000 0.832 454 E CB -0.044 29.608 29.700 -0.080 0.000 0.756 454 E HN 0.479 nan 8.360 nan 0.000 0.491 455 R N -0.661 119.740 120.500 -0.165 0.000 2.299 455 R HA 0.052 4.392 4.340 0.000 0.000 0.197 455 R C 1.350 177.508 176.300 -0.236 0.000 0.971 455 R CA 0.582 56.512 56.100 -0.284 0.000 1.030 455 R CB 0.501 30.447 30.300 -0.589 0.000 0.932 455 R HN 0.263 nan 8.270 nan 0.000 0.477 456 G N -0.413 108.334 108.800 -0.088 0.000 2.195 456 G HA2 -0.249 3.711 3.960 0.000 0.000 0.224 456 G HA3 -0.249 3.711 3.960 0.000 0.000 0.224 456 G C -0.137 174.866 174.900 0.172 0.000 0.990 456 G CA -0.478 44.643 45.100 0.036 0.000 0.639 456 G HN 0.114 nan 8.290 nan 0.000 0.514 457 Y N 1.185 121.513 120.300 0.046 0.000 2.357 457 Y HA 0.740 5.290 4.550 0.000 0.000 0.340 457 Y C 1.272 177.204 175.900 0.053 0.000 1.260 457 Y CA -0.707 57.424 58.100 0.052 0.000 1.425 457 Y CB 0.476 38.959 38.460 0.038 0.000 1.326 457 Y HN 0.121 nan 8.280 nan 0.000 0.580 458 R N 0.655 121.285 120.500 0.216 0.000 2.905 458 R HA 0.339 4.679 4.340 0.000 0.000 0.260 458 R C -0.543 175.782 176.300 0.043 0.000 1.086 458 R CA -1.505 54.628 56.100 0.056 0.000 0.978 458 R CB 1.344 31.690 30.300 0.077 0.000 1.215 458 R HN 0.770 nan 8.270 nan 0.000 0.480 459 M N 1.562 121.045 119.600 -0.195 0.000 2.261 459 M HA -0.007 4.473 4.480 0.000 0.000 0.350 459 M C -0.206 176.128 176.300 0.057 0.000 1.343 459 M CA 0.215 55.403 55.300 -0.185 0.000 1.003 459 M CB 0.491 32.686 32.600 -0.676 0.000 1.848 459 M HN 0.176 nan 8.290 nan 0.000 0.456 460 V N 6.606 126.520 119.914 -0.001 0.000 2.872 460 V HA -0.022 4.098 4.120 0.000 0.000 0.307 460 V C 0.652 176.680 176.094 -0.110 0.000 1.072 460 V CA 0.156 62.431 62.300 -0.042 0.000 1.148 460 V CB 0.350 32.128 31.823 -0.076 0.000 0.954 460 V HN 0.809 nan 8.190 nan 0.000 0.490 461 R N 4.440 124.727 120.500 -0.355 0.000 2.486 461 R HA 0.078 4.418 4.340 0.000 0.000 0.303 461 R C -2.260 173.879 176.300 -0.269 0.000 0.958 461 R CA -0.929 54.800 56.100 -0.620 0.000 1.077 461 R CB -0.287 29.555 30.300 -0.764 0.000 0.921 461 R HN 0.519 nan 8.270 nan 0.000 0.406 462 P HA -0.038 nan 4.420 nan 0.000 0.269 462 P C -0.759 176.485 177.300 -0.093 0.000 1.215 462 P CA -0.052 62.995 63.100 -0.088 0.000 0.780 462 P CB 0.520 32.198 31.700 -0.036 0.000 0.898 463 D N 2.451 122.813 120.400 -0.064 0.000 2.488 463 D HA -0.042 4.599 4.640 0.000 0.000 0.238 463 D C 0.739 177.016 176.300 -0.039 0.000 1.138 463 D CA 0.651 54.619 54.000 -0.054 0.000 0.873 463 D CB -0.213 40.566 40.800 -0.035 0.000 1.183 463 D HN 0.358 nan 8.370 nan 0.000 0.458 464 N N -0.092 118.582 118.700 -0.044 0.000 2.714 464 N HA -0.213 4.527 4.740 0.000 0.000 0.250 464 N C -0.344 175.149 175.510 -0.029 0.000 1.117 464 N CA 0.406 53.438 53.050 -0.030 0.000 0.719 464 N CB -1.649 36.834 38.487 -0.007 0.000 1.081 464 N HN 0.439 nan 8.380 nan 0.000 0.557 465 C N 1.740 121.010 119.300 -0.050 0.000 2.394 465 C HA 0.412 4.872 4.460 0.000 0.000 0.362 465 C C -1.735 173.230 174.990 -0.040 0.000 1.268 465 C CA -1.509 57.487 59.018 -0.036 0.000 1.828 465 C CB -0.217 27.502 27.740 -0.035 0.000 2.442 465 C HN 0.179 nan 8.230 nan 0.000 0.549 466 P HA 0.101 nan 4.420 nan 0.000 0.265 466 P C 0.525 177.808 177.300 -0.030 0.000 1.193 466 P CA 0.458 63.525 63.100 -0.055 0.000 0.765 466 P CB 0.580 32.227 31.700 -0.087 0.000 0.823 467 E N 2.693 122.872 120.200 -0.034 0.000 2.110 467 E HA -0.231 4.119 4.350 0.000 0.000 0.193 467 E C 1.227 177.844 176.600 0.029 0.000 0.988 467 E CA 1.717 58.133 56.400 0.027 0.000 0.804 467 E CB -0.283 29.421 29.700 0.006 0.000 0.745 467 E HN 0.499 nan 8.360 nan 0.000 0.458 468 E N -0.397 119.748 120.200 -0.093 0.000 2.085 468 E HA -0.193 4.158 4.350 0.000 0.000 0.194 468 E C 2.011 178.619 176.600 0.015 0.000 0.994 468 E CA 1.119 57.431 56.400 -0.148 0.000 0.801 468 E CB -0.204 29.147 29.700 -0.582 0.000 0.743 468 E HN 0.211 nan 8.360 nan 0.000 0.453 469 L N 0.130 121.351 121.223 -0.002 0.000 2.093 469 L HA -0.158 4.183 4.340 0.000 0.000 0.208 469 L C 2.200 179.108 176.870 0.062 0.000 1.085 469 L CA 1.527 56.446 54.840 0.131 0.000 0.755 469 L CB -0.492 41.611 42.059 0.073 0.000 0.904 469 L HN 0.110 nan 8.230 nan 0.000 0.435 470 Y N -0.109 120.156 120.300 -0.059 0.000 2.181 470 Y HA -0.249 4.301 4.550 0.000 0.000 0.288 470 Y C 2.497 178.335 175.900 -0.102 0.000 1.146 470 Y CA 1.804 59.854 58.100 -0.082 0.000 1.164 470 Y CB -0.202 38.233 38.460 -0.043 0.000 0.982 470 Y HN 0.287 nan 8.280 nan 0.000 0.515 471 Q N -0.391 119.356 119.800 -0.088 0.000 2.224 471 Q HA -0.131 4.209 4.340 0.000 0.000 0.203 471 Q C 2.314 178.208 176.000 -0.177 0.000 0.970 471 Q CA 1.099 56.810 55.803 -0.153 0.000 0.865 471 Q CB -0.650 28.084 28.738 -0.006 0.000 0.922 471 Q HN 0.510 nan 8.270 nan 0.000 0.445 472 L N 0.005 121.168 121.223 -0.101 0.000 2.072 472 L HA -0.078 4.262 4.340 0.000 0.000 0.205 472 L C 2.085 178.744 176.870 -0.351 0.000 1.079 472 L CA 1.442 56.214 54.840 -0.113 0.000 0.752 472 L CB -0.401 41.663 42.059 0.008 0.000 0.906 472 L HN 0.143 nan 8.230 nan 0.000 0.436 473 M N -1.095 118.173 119.600 -0.552 0.000 2.080 473 M HA -0.223 4.258 4.480 0.000 0.000 0.260 473 M C 2.293 177.726 176.300 -1.444 0.000 1.068 473 M CA 1.714 56.341 55.300 -1.122 0.000 1.109 473 M CB -0.505 31.345 32.600 -1.250 0.000 1.342 473 M HN 0.140 nan 8.290 nan 0.000 0.405 474 R N 0.438 120.375 120.500 -0.938 0.000 2.152 474 R HA -0.079 4.261 4.340 0.000 0.000 0.232 474 R C 2.115 178.206 176.300 -0.348 0.000 1.117 474 R CA 1.088 56.877 56.100 -0.517 0.000 0.981 474 R CB -0.572 29.507 30.300 -0.368 0.000 0.870 474 R HN 0.444 nan 8.270 nan 0.000 0.451 475 L N -0.273 120.748 121.223 -0.337 0.000 2.056 475 L HA -0.199 4.141 4.340 0.000 0.000 0.207 475 L C 2.442 179.174 176.870 -0.229 0.000 1.078 475 L CA 0.980 55.700 54.840 -0.200 0.000 0.749 475 L CB -0.468 41.516 42.059 -0.124 0.000 0.901 475 L HN 0.290 nan 8.230 nan 0.000 0.433 476 C N -1.105 117.949 119.300 -0.409 0.000 2.432 476 C HA -0.134 4.326 4.460 0.000 0.000 0.282 476 C C 1.785 176.583 174.990 -0.321 0.000 1.388 476 C CA 0.008 58.797 59.018 -0.382 0.000 1.777 476 C CB -1.026 26.390 27.740 -0.540 0.000 1.882 476 C HN 0.645 nan 8.230 nan 0.000 0.520 477 W N 1.336 122.371 121.300 -0.442 0.000 3.194 477 W HA 0.306 4.966 4.660 0.000 0.000 0.408 477 W C 0.618 177.017 176.519 -0.201 0.000 1.072 477 W CA -1.127 55.751 57.345 -0.779 0.000 1.953 477 W CB -0.860 27.995 29.460 -1.008 0.000 1.091 477 W HN 0.335 nan 8.180 nan 0.000 0.699 478 K N 0.963 121.445 120.400 0.137 0.000 2.414 478 K HA -0.061 4.259 4.320 0.000 0.000 0.272 478 K C 1.282 178.050 176.600 0.280 0.000 0.993 478 K CA 0.148 56.532 56.287 0.161 0.000 0.964 478 K CB 1.256 33.802 32.500 0.077 0.000 0.925 478 K HN -0.159 nan 8.250 nan 0.000 0.487 479 E N 2.839 123.168 120.200 0.215 0.000 2.033 479 E HA -0.191 4.159 4.350 0.000 0.000 0.199 479 E C -0.159 176.528 176.600 0.145 0.000 1.011 479 E CA 1.606 58.121 56.400 0.191 0.000 0.815 479 E CB 0.227 29.998 29.700 0.118 0.000 0.755 479 E HN 0.314 nan 8.360 nan 0.000 0.451 480 R N 0.600 121.163 120.500 0.105 0.000 2.296 480 R HA 0.086 4.426 4.340 0.000 0.000 0.323 480 R C -1.870 174.480 176.300 0.083 0.000 1.067 480 R CA -1.234 54.911 56.100 0.076 0.000 0.946 480 R CB 0.520 30.849 30.300 0.048 0.000 0.991 480 R HN 0.197 nan 8.270 nan 0.000 0.448 481 P HA -0.286 nan 4.420 nan 0.000 0.216 481 P C 1.051 178.380 177.300 0.050 0.000 1.157 481 P CA 1.372 64.519 63.100 0.077 0.000 0.880 481 P CB 0.130 31.862 31.700 0.053 0.000 0.791 482 E N -0.479 119.739 120.200 0.031 0.000 2.267 482 E HA -0.228 4.122 4.350 0.000 0.000 0.197 482 E C 0.826 177.423 176.600 -0.005 0.000 0.998 482 E CA 1.384 57.790 56.400 0.010 0.000 0.830 482 E CB -1.016 28.688 29.700 0.006 0.000 0.751 482 E HN 0.298 nan 8.360 nan 0.000 0.491 483 D N 0.957 121.361 120.400 0.007 0.000 2.347 483 D HA 0.035 4.675 4.640 0.000 0.000 0.213 483 D C 0.377 176.656 176.300 -0.034 0.000 0.985 483 D CA 0.234 54.226 54.000 -0.013 0.000 0.879 483 D CB 0.051 40.854 40.800 0.006 0.000 0.919 483 D HN 0.184 nan 8.370 nan 0.000 0.526 484 R N 1.832 122.324 120.500 -0.013 0.000 2.594 484 R HA 0.215 4.555 4.340 0.000 0.000 0.272 484 R C -2.063 174.177 176.300 -0.100 0.000 1.074 484 R CA -1.157 54.918 56.100 -0.041 0.000 1.105 484 R CB 0.195 30.502 30.300 0.012 0.000 1.008 484 R HN 0.056 nan 8.270 nan 0.000 0.472 485 P HA -0.012 nan 4.420 nan 0.000 0.274 485 P C -0.338 176.864 177.300 -0.163 0.000 1.256 485 P CA -0.328 62.670 63.100 -0.170 0.000 0.795 485 P CB 0.536 32.168 31.700 -0.113 0.000 1.038 486 T N -2.590 111.904 114.554 -0.099 0.000 2.849 486 T HA 0.224 4.574 4.350 0.000 0.000 0.284 486 T C 1.005 175.642 174.700 -0.105 0.000 1.004 486 T CA -0.216 61.841 62.100 -0.072 0.000 1.021 486 T CB -0.089 68.790 68.868 0.018 0.000 1.013 486 T HN 0.125 nan 8.240 nan 0.000 0.527 487 F N 0.186 120.108 119.950 -0.046 0.000 2.325 487 F HA 0.093 4.620 4.527 0.000 0.000 0.299 487 F C 2.255 177.990 175.800 -0.108 0.000 1.090 487 F CA 0.987 58.904 58.000 -0.139 0.000 1.392 487 F CB -0.454 38.441 39.000 -0.175 0.000 1.053 487 F HN 0.694 nan 8.300 nan 0.000 0.521 488 D N -1.168 119.306 120.400 0.123 0.000 2.144 488 D HA -0.246 4.394 4.640 0.000 0.000 0.200 488 D C 2.133 178.462 176.300 0.049 0.000 0.978 488 D CA 1.028 55.072 54.000 0.072 0.000 0.833 488 D CB -0.258 40.586 40.800 0.073 0.000 0.961 488 D HN 0.319 nan 8.370 nan 0.000 0.470 489 Y N 0.864 121.131 120.300 -0.054 0.000 2.145 489 Y HA -0.118 4.432 4.550 0.000 0.000 0.286 489 Y C 1.972 177.808 175.900 -0.106 0.000 1.145 489 Y CA 1.519 59.572 58.100 -0.078 0.000 1.148 489 Y CB -0.453 37.953 38.460 -0.090 0.000 0.981 489 Y HN -0.013 nan 8.280 nan 0.000 0.507 490 L N 0.181 121.334 121.223 -0.117 0.000 2.042 490 L HA -0.274 4.066 4.340 0.000 0.000 0.210 490 L C 2.817 179.559 176.870 -0.213 0.000 1.076 490 L CA 1.925 56.642 54.840 -0.204 0.000 0.749 490 L CB -0.665 41.300 42.059 -0.156 0.000 0.893 490 L HN 0.202 nan 8.230 nan 0.000 0.432 491 R N -0.255 120.162 120.500 -0.138 0.000 2.080 491 R HA -0.213 4.127 4.340 0.000 0.000 0.236 491 R C 2.571 178.783 176.300 -0.146 0.000 1.137 491 R CA 1.997 58.036 56.100 -0.102 0.000 0.943 491 R CB -0.412 29.856 30.300 -0.053 0.000 0.846 491 R HN 0.235 nan 8.270 nan 0.000 0.431 492 S N -0.279 115.314 115.700 -0.178 0.000 2.359 492 S HA -0.137 4.333 4.470 0.000 0.000 0.223 492 S C 1.991 176.419 174.600 -0.288 0.000 1.039 492 S CA 1.775 59.861 58.200 -0.191 0.000 1.042 492 S CB -0.306 62.783 63.200 -0.185 0.000 0.915 492 S HN 0.283 nan 8.310 nan 0.000 0.439 493 V N 1.959 121.569 119.914 -0.507 0.000 2.295 493 V HA -0.140 3.980 4.120 0.000 0.000 0.246 493 V C 2.433 178.088 176.094 -0.732 0.000 1.049 493 V CA 1.940 63.832 62.300 -0.680 0.000 1.024 493 V CB -0.732 30.539 31.823 -0.919 0.000 0.648 493 V HN 0.476 nan 8.190 nan 0.000 0.447 494 L N -0.387 120.524 121.223 -0.519 0.000 2.131 494 L HA -0.201 4.139 4.340 0.000 0.000 0.210 494 L C 2.545 179.394 176.870 -0.036 0.000 1.092 494 L CA 1.569 56.237 54.840 -0.285 0.000 0.759 494 L CB -0.557 41.452 42.059 -0.082 0.000 0.903 494 L HN 0.408 nan 8.230 nan 0.000 0.435 495 E N -0.245 119.935 120.200 -0.035 0.000 2.150 495 E HA -0.195 4.155 4.350 0.000 0.000 0.193 495 E C 1.606 178.306 176.600 0.167 0.000 0.985 495 E CA 0.975 57.445 56.400 0.117 0.000 0.814 495 E CB 0.059 29.798 29.700 0.064 0.000 0.752 495 E HN 0.459 nan 8.360 nan 0.000 0.466 496 D N 0.058 120.487 120.400 0.050 0.000 2.123 496 D HA -0.114 4.526 4.640 0.000 0.000 0.200 496 D C 1.651 178.108 176.300 0.262 0.000 0.976 496 D CA 0.725 54.786 54.000 0.102 0.000 0.831 496 D CB -0.160 40.666 40.800 0.043 0.000 0.974 496 D HN 0.085 nan 8.370 nan 0.000 0.469 497 F N 0.572 120.552 119.950 0.050 0.000 2.126 497 F HA -0.133 4.394 4.527 0.000 0.000 0.299 497 F C 2.199 178.063 175.800 0.108 0.000 1.096 497 F CA 0.168 58.202 58.000 0.056 0.000 1.255 497 F CB -1.284 37.746 39.000 0.049 0.000 0.997 497 F HN -0.055 nan 8.300 nan 0.000 0.479 498 F N 1.696 121.761 119.950 0.191 0.000 2.051 498 F HA -0.243 4.284 4.527 0.000 0.000 0.296 498 F C 2.760 178.604 175.800 0.073 0.000 1.122 498 F CA 2.444 60.506 58.000 0.104 0.000 1.201 498 F CB -1.192 37.850 39.000 0.071 0.000 0.978 498 F HN 0.038 nan 8.300 nan 0.000 0.472 499 T N -1.133 113.299 114.554 -0.203 0.000 2.929 499 T HA -0.051 4.299 4.350 0.000 0.000 0.271 499 T C 1.984 176.579 174.700 -0.174 0.000 1.085 499 T CA 0.992 62.891 62.100 -0.336 0.000 1.125 499 T CB -1.045 67.740 68.868 -0.140 0.000 0.874 499 T HN 0.326 nan 8.240 nan 0.000 0.494 500 A N 1.482 124.271 122.820 -0.052 0.000 2.119 500 A HA 0.270 4.590 4.320 0.000 0.000 0.216 500 A C 1.699 179.252 177.584 -0.051 0.000 1.152 500 A CA 0.960 52.980 52.037 -0.029 0.000 0.708 500 A CB -0.614 18.399 19.000 0.022 0.000 0.805 500 A HN 0.756 nan 8.150 nan 0.000 0.460 501 T N 0.000 114.519 114.554 -0.059 0.000 3.816 501 T HA 0.000 4.350 4.350 0.000 0.000 0.228 501 T CA 0.000 62.074 62.100 -0.043 0.000 1.349 501 T CB 0.000 68.876 68.868 0.014 0.000 0.612 501 T HN 0.000 nan 8.240 nan 0.000 0.658