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 1qpe_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 0.000 176.457 176.600 -0.239 0.000 0.988 231 K CA 0.000 56.207 56.287 -0.133 0.000 0.838 231 K CB 0.000 32.431 32.500 -0.115 0.000 1.064 232 P HA -0.048 nan 4.420 nan 0.000 0.269 232 P C 0.858 177.723 177.300 -0.725 0.000 1.215 232 P CA -0.311 62.268 63.100 -0.868 0.000 0.780 232 P CB 0.286 30.864 31.700 -1.870 0.000 0.898 233 W N 2.297 123.344 121.300 -0.423 0.000 2.325 233 W HA -0.202 4.458 4.660 0.000 0.000 0.299 233 W C 1.458 177.972 176.519 -0.010 0.000 1.215 233 W CA 1.078 58.358 57.345 -0.108 0.000 1.244 233 W CB -1.756 27.732 29.460 0.046 0.000 1.140 233 W HN 0.526 nan 8.180 nan 0.000 0.523 234 W N 1.611 122.467 121.300 -0.740 0.000 2.465 234 W HA 0.096 4.756 4.660 0.000 0.000 0.268 234 W C 1.454 177.836 176.519 -0.229 0.000 1.242 234 W CA 1.520 58.463 57.345 -0.671 0.000 1.248 234 W CB -1.208 27.597 29.460 -1.091 0.000 1.118 234 W HN -0.057 nan 8.180 nan 0.000 0.587 235 E N 0.138 120.148 120.200 -0.318 0.000 2.489 235 E HA -0.028 4.322 4.350 0.000 0.000 0.204 235 E C -0.044 176.501 176.600 -0.092 0.000 1.006 235 E CA -0.151 56.157 56.400 -0.153 0.000 0.936 235 E CB -0.019 29.540 29.700 -0.236 0.000 1.002 235 E HN 0.024 nan 8.360 nan 0.000 0.488 236 D N 1.931 122.298 120.400 -0.056 0.000 2.414 236 D HA -0.059 4.581 4.640 0.000 0.000 0.242 236 D C 1.140 177.447 176.300 0.012 0.000 1.129 236 D CA 0.206 54.232 54.000 0.044 0.000 0.885 236 D CB 0.912 41.812 40.800 0.166 0.000 1.198 236 D HN 0.010 nan 8.370 nan 0.000 0.437 237 E N 2.873 123.000 120.200 -0.123 0.000 2.435 237 E HA -0.094 4.256 4.350 0.000 0.000 0.195 237 E C 1.274 177.624 176.600 -0.416 0.000 1.029 237 E CA 0.482 56.657 56.400 -0.375 0.000 0.865 237 E CB 0.022 29.283 29.700 -0.731 0.000 0.833 237 E HN 0.646 nan 8.360 nan 0.000 0.510 238 W N 1.489 122.818 121.300 0.048 0.000 2.808 238 W HA 0.230 4.890 4.660 0.000 0.000 0.266 238 W C 0.630 177.202 176.519 0.088 0.000 1.247 238 W CA -0.553 56.824 57.345 0.054 0.000 1.440 238 W CB 0.161 29.646 29.460 0.042 0.000 1.040 238 W HN 0.065 nan 8.180 nan 0.000 0.606 239 E N 1.123 121.514 120.200 0.318 0.000 2.413 239 E HA 0.200 4.550 4.350 0.000 0.000 0.263 239 E C -0.730 176.011 176.600 0.235 0.000 1.015 239 E CA 0.535 57.101 56.400 0.277 0.000 0.916 239 E CB 1.067 30.986 29.700 0.365 0.000 0.947 239 E HN -0.272 nan 8.360 nan 0.000 0.440 240 V N 5.866 125.902 119.914 0.202 0.000 2.851 240 V HA 0.354 4.474 4.120 0.000 0.000 0.307 240 V C -2.420 173.770 176.094 0.159 0.000 1.129 240 V CA -1.980 60.448 62.300 0.213 0.000 0.932 240 V CB 2.409 34.390 31.823 0.264 0.000 1.024 240 V HN 0.746 nan 8.190 nan 0.000 0.426 241 P HA 0.222 nan 4.420 nan 0.000 0.268 241 P C 0.461 177.809 177.300 0.080 0.000 1.204 241 P CA 0.028 63.172 63.100 0.074 0.000 0.768 241 P CB 0.468 32.210 31.700 0.070 0.000 0.842 242 R N 2.275 122.793 120.500 0.029 0.000 2.193 242 R HA -0.183 4.157 4.340 0.000 0.000 0.229 242 R C 0.964 177.300 176.300 0.060 0.000 1.110 242 R CA 1.439 57.568 56.100 0.048 0.000 0.988 242 R CB 0.017 30.290 30.300 -0.045 0.000 0.871 242 R HN 0.462 nan 8.270 nan 0.000 0.458 243 E N -0.768 119.448 120.200 0.026 0.000 2.265 243 E HA -0.118 4.232 4.350 0.000 0.000 0.196 243 E C 1.670 178.266 176.600 -0.006 0.000 0.996 243 E CA 1.664 58.068 56.400 0.006 0.000 0.832 243 E CB -0.109 29.586 29.700 -0.008 0.000 0.756 243 E HN 0.463 nan 8.360 nan 0.000 0.491 244 T N -1.781 112.780 114.554 0.011 0.000 3.113 244 T HA 0.025 4.375 4.350 0.000 0.000 0.263 244 T C 0.617 175.303 174.700 -0.022 0.000 1.143 244 T CA 0.336 62.389 62.100 -0.078 0.000 1.090 244 T CB -0.126 68.702 68.868 -0.066 0.000 0.922 244 T HN -0.052 nan 8.240 nan 0.000 0.521 245 L N 0.663 121.932 121.223 0.076 0.000 2.346 245 L HA 0.593 4.933 4.340 0.000 0.000 0.274 245 L C -0.223 176.676 176.870 0.048 0.000 1.007 245 L CA -1.038 53.867 54.840 0.108 0.000 0.818 245 L CB 2.225 44.387 42.059 0.172 0.000 1.284 245 L HN -0.048 nan 8.230 nan 0.000 0.424 246 K N 3.108 123.538 120.400 0.049 0.000 2.502 246 K HA 0.455 4.775 4.320 0.000 0.000 0.254 246 K C -1.587 175.008 176.600 -0.008 0.000 0.947 246 K CA -0.789 55.508 56.287 0.017 0.000 0.834 246 K CB 1.341 33.870 32.500 0.049 0.000 1.112 246 K HN 0.346 nan 8.250 nan 0.000 0.427 247 L N 4.908 126.049 121.223 -0.137 0.000 2.313 247 L HA 0.146 4.486 4.340 0.000 0.000 0.282 247 L C 0.816 177.651 176.870 -0.059 0.000 1.092 247 L CA 0.246 54.938 54.840 -0.246 0.000 0.831 247 L CB 1.362 42.958 42.059 -0.772 0.000 1.159 247 L HN 0.546 nan 8.230 nan 0.000 0.442 248 V N 1.693 121.698 119.914 0.151 0.000 2.908 248 V HA 0.196 4.316 4.120 0.000 0.000 0.240 248 V C 0.476 176.784 176.094 0.357 0.000 1.117 248 V CA 0.286 62.724 62.300 0.230 0.000 1.133 248 V CB 0.371 32.316 31.823 0.204 0.000 0.857 248 V HN 0.824 nan 8.190 nan 0.000 0.478 249 E N 0.690 121.144 120.200 0.423 0.000 2.287 249 E HA 0.323 4.673 4.350 0.000 0.000 0.274 249 E C -0.544 176.035 176.600 -0.034 0.000 0.896 249 E CA -0.668 55.858 56.400 0.210 0.000 0.788 249 E CB 1.653 31.405 29.700 0.087 0.000 1.244 249 E HN 0.242 nan 8.360 nan 0.000 0.408 250 R N 4.973 125.039 120.500 -0.723 0.000 2.401 250 R HA 0.169 4.509 4.340 0.000 0.000 0.299 250 R C 0.313 176.308 176.300 -0.508 0.000 1.064 250 R CA 0.130 55.471 56.100 -1.265 0.000 1.000 250 R CB 0.469 29.797 30.300 -1.621 0.000 0.973 250 R HN 0.670 nan 8.270 nan 0.000 0.438 251 L N 3.090 124.105 121.223 -0.346 0.000 2.515 251 L HA 0.388 4.728 4.340 0.000 0.000 0.223 251 L C 0.986 177.769 176.870 -0.145 0.000 1.079 251 L CA 0.215 54.964 54.840 -0.152 0.000 0.857 251 L CB 0.690 42.730 42.059 -0.031 0.000 1.050 251 L HN 0.810 nan 8.230 nan 0.000 0.476 252 G N -0.248 108.437 108.800 -0.193 0.000 2.703 252 G HA2 0.703 4.663 3.960 0.000 0.000 0.294 252 G HA3 0.703 4.663 3.960 0.000 0.000 0.294 252 G C -2.050 172.768 174.900 -0.136 0.000 1.451 252 G CA 0.061 45.084 45.100 -0.127 0.000 0.869 252 G HN 0.015 nan 8.290 nan 0.000 0.516 253 A N -0.448 122.318 122.820 -0.091 0.000 2.517 253 A HA 1.011 5.331 4.320 0.000 0.000 0.297 253 A C 0.043 177.598 177.584 -0.049 0.000 1.050 253 A CA 0.219 52.217 52.037 -0.066 0.000 0.694 253 A CB 1.738 20.684 19.000 -0.090 0.000 1.277 253 A HN 2.219 nan 8.150 nan 0.000 0.400 254 G N -0.657 108.119 108.800 -0.041 0.000 2.782 254 G HA2 0.446 4.406 3.960 0.000 0.000 0.304 254 G HA3 0.446 4.406 3.960 0.000 0.000 0.304 254 G C 0.354 175.160 174.900 -0.155 0.000 1.315 254 G CA 0.343 45.392 45.100 -0.084 0.000 0.791 254 G HN 0.746 nan 8.290 nan 0.000 0.519 255 Q N -1.331 118.271 119.800 -0.330 0.000 2.170 255 Q HA -0.041 4.299 4.340 0.000 0.000 0.203 255 Q C 1.378 177.002 176.000 -0.627 0.000 0.976 255 Q CA 1.768 57.228 55.803 -0.572 0.000 0.858 255 Q CB -0.160 28.015 28.738 -0.939 0.000 0.907 255 Q HN 0.439 nan 8.270 nan 0.000 0.433 256 F N -1.177 118.796 119.950 0.037 0.000 2.695 256 F HA 0.410 4.937 4.527 0.000 0.000 0.303 256 F C 0.993 176.823 175.800 0.050 0.000 1.091 256 F CA 0.454 58.483 58.000 0.050 0.000 1.300 256 F CB 0.977 40.032 39.000 0.092 0.000 1.071 256 F HN 0.133 nan 8.300 nan 0.000 0.578 257 G N -0.235 108.644 108.800 0.131 0.000 2.356 257 G HA2 0.258 4.218 3.960 0.000 0.000 0.266 257 G HA3 0.258 4.218 3.960 0.000 0.000 0.266 257 G C -1.466 173.512 174.900 0.129 0.000 1.312 257 G CA -0.977 44.203 45.100 0.135 0.000 0.922 257 G HN 0.036 nan 8.290 nan 0.000 0.480 258 E N -1.702 118.606 120.200 0.181 0.000 2.416 258 E HA 0.647 4.997 4.350 0.000 0.000 0.273 258 E C -1.401 175.313 176.600 0.189 0.000 0.935 258 E CA -0.966 55.520 56.400 0.142 0.000 0.784 258 E CB 3.110 32.928 29.700 0.196 0.000 1.301 258 E HN 0.400 nan 8.360 nan 0.000 0.454 259 V N 1.418 121.370 119.914 0.063 0.000 2.483 259 V HA 0.421 4.541 4.120 0.000 0.000 0.297 259 V C -1.393 174.718 176.094 0.028 0.000 1.027 259 V CA -0.748 61.614 62.300 0.103 0.000 0.855 259 V CB 0.758 32.612 31.823 0.052 0.000 0.995 259 V HN 0.589 nan 8.190 nan 0.000 0.424 260 W N 3.907 125.191 121.300 -0.027 0.000 2.799 260 W HA 0.702 5.363 4.660 0.000 0.000 0.349 260 W C -0.056 176.433 176.519 -0.050 0.000 1.100 260 W CA -0.794 56.527 57.345 -0.040 0.000 1.174 260 W CB 1.779 31.188 29.460 -0.085 0.000 1.427 260 W HN 0.314 nan 8.180 nan 0.000 0.547 261 M N 2.574 122.286 119.600 0.187 0.000 2.233 261 M HA 0.682 5.162 4.480 0.000 0.000 0.355 261 M C -0.240 176.002 176.300 -0.098 0.000 1.191 261 M CA 0.333 55.574 55.300 -0.098 0.000 1.101 261 M CB 0.489 32.953 32.600 -0.228 0.000 1.592 261 M HN 0.666 nan 8.290 nan 0.000 0.461 262 G N 3.582 112.217 108.800 -0.275 0.000 2.749 262 G HA2 0.631 4.591 3.960 0.000 0.000 0.300 262 G HA3 0.631 4.591 3.960 0.000 0.000 0.300 262 G C -2.407 172.245 174.900 -0.412 0.000 1.352 262 G CA -0.425 44.555 45.100 -0.200 0.000 0.789 262 G HN 0.621 nan 8.290 nan 0.000 0.509 263 Y N -0.995 119.307 120.300 0.003 0.000 2.462 263 Y HA 0.553 5.103 4.550 0.000 0.000 0.346 263 Y C -1.015 174.943 175.900 0.096 0.000 0.976 263 Y CA -0.677 57.446 58.100 0.038 0.000 1.044 263 Y CB 2.581 41.035 38.460 -0.011 0.000 1.230 263 Y HN 0.617 nan 8.280 nan 0.000 0.455 264 Y N 3.510 123.907 120.300 0.162 0.000 2.331 264 Y HA 0.344 4.894 4.550 0.000 0.000 0.338 264 Y C 0.119 176.077 175.900 0.097 0.000 0.992 264 Y CA -1.285 56.886 58.100 0.118 0.000 1.121 264 Y CB 0.653 39.189 38.460 0.126 0.000 1.184 264 Y HN 0.780 nan 8.280 nan 0.000 0.469 265 N N 4.243 122.627 118.700 -0.526 0.000 2.727 265 N HA -0.219 4.521 4.740 0.000 0.000 0.249 265 N C 0.996 176.352 175.510 -0.257 0.000 1.048 265 N CA 1.589 54.377 53.050 -0.437 0.000 0.714 265 N CB -1.208 36.938 38.487 -0.567 0.000 0.959 265 N HN 1.288 nan 8.380 nan 0.000 0.544 266 G N -1.344 107.328 108.800 -0.212 0.000 2.609 266 G HA2 -0.438 3.522 3.960 0.000 0.000 0.235 266 G HA3 -0.438 3.522 3.960 0.000 0.000 0.235 266 G C 0.758 175.430 174.900 -0.381 0.000 1.177 266 G CA 0.932 45.815 45.100 -0.361 0.000 0.707 266 G HN 0.665 nan 8.290 nan 0.000 0.513 267 H N 0.128 119.230 119.070 0.053 0.000 2.740 267 H HA 0.362 4.918 4.556 0.000 0.000 0.265 267 H C 0.475 175.960 175.328 0.263 0.000 0.978 267 H CA 0.780 56.888 56.048 0.099 0.000 1.198 267 H CB 0.810 30.601 29.762 0.049 0.000 1.467 267 H HN 0.322 nan 8.280 nan 0.000 0.511 268 T N 1.532 116.334 114.554 0.414 0.000 2.756 268 T HA 0.158 4.508 4.350 0.000 0.000 0.290 268 T C -0.095 174.768 174.700 0.272 0.000 0.985 268 T CA -0.720 61.588 62.100 0.346 0.000 0.955 268 T CB 1.625 70.687 68.868 0.323 0.000 0.930 268 T HN 0.149 nan 8.240 nan 0.000 0.451 269 K N 3.248 123.720 120.400 0.119 0.000 2.368 269 K HA 0.446 4.766 4.320 0.000 0.000 0.282 269 K C -0.135 176.429 176.600 -0.059 0.000 1.035 269 K CA -0.374 55.752 56.287 -0.268 0.000 0.973 269 K CB 0.288 32.635 32.500 -0.256 0.000 0.957 269 K HN 0.516 nan 8.250 nan 0.000 0.474 270 V N -0.254 119.555 119.914 -0.175 0.000 3.159 270 V HA 0.835 4.955 4.120 0.000 0.000 0.308 270 V C -1.080 174.985 176.094 -0.048 0.000 1.190 270 V CA -1.228 61.075 62.300 0.006 0.000 1.037 270 V CB 1.615 33.509 31.823 0.119 0.000 1.060 270 V HN 0.788 nan 8.190 nan 0.000 0.437 271 A N 1.232 124.086 122.820 0.058 0.000 2.305 271 A HA 0.890 5.210 4.320 0.000 0.000 0.322 271 A C -0.660 176.943 177.584 0.031 0.000 1.187 271 A CA -0.687 51.419 52.037 0.115 0.000 0.825 271 A CB 1.443 20.526 19.000 0.140 0.000 1.164 271 A HN 1.468 nan 8.150 nan 0.000 0.498 272 V N 2.606 122.547 119.914 0.045 0.000 2.483 272 V HA 0.389 4.509 4.120 0.000 0.000 0.297 272 V C -0.090 176.038 176.094 0.056 0.000 1.027 272 V CA -0.632 61.654 62.300 -0.024 0.000 0.855 272 V CB 1.585 33.277 31.823 -0.219 0.000 0.995 272 V HN 0.927 nan 8.190 nan 0.000 0.424 273 K N 3.467 123.930 120.400 0.105 0.000 2.240 273 K HA 0.626 4.946 4.320 0.000 0.000 0.271 273 K C -0.052 176.779 176.600 0.385 0.000 1.018 273 K CA -0.209 56.218 56.287 0.233 0.000 0.874 273 K CB 1.193 33.816 32.500 0.203 0.000 1.098 273 K HN 0.831 nan 8.250 nan 0.000 0.458 274 S N 4.048 119.950 115.700 0.337 0.000 2.472 274 S HA 0.398 4.868 4.470 0.000 0.000 0.303 274 S C -0.661 173.996 174.600 0.095 0.000 1.099 274 S CA -1.098 57.296 58.200 0.323 0.000 1.077 274 S CB 1.311 64.689 63.200 0.296 0.000 1.031 274 S HN 0.551 nan 8.310 nan 0.000 0.487 275 L N 2.473 123.480 121.223 -0.360 0.000 2.319 275 L HA 0.454 4.794 4.340 0.000 0.000 0.280 275 L C 0.239 176.976 176.870 -0.221 0.000 1.099 275 L CA -0.132 54.311 54.840 -0.662 0.000 0.828 275 L CB 0.624 41.869 42.059 -1.356 0.000 1.150 275 L HN 0.883 nan 8.230 nan 0.000 0.442 276 K N 4.355 124.705 120.400 -0.082 0.000 2.338 276 K HA 0.337 4.657 4.320 0.000 0.000 0.290 276 K C -0.141 176.438 176.600 -0.036 0.000 1.069 276 K CA 0.022 56.298 56.287 -0.018 0.000 0.941 276 K CB 0.431 32.941 32.500 0.017 0.000 1.023 276 K HN 0.838 nan 8.250 nan 0.000 0.477 277 Q N 2.848 122.620 119.800 -0.047 0.000 2.283 277 Q HA 0.163 4.503 4.340 0.000 0.000 0.301 277 Q C 1.185 177.178 176.000 -0.011 0.000 1.063 277 Q CA 0.708 56.485 55.803 -0.043 0.000 0.952 277 Q CB -0.142 28.571 28.738 -0.041 0.000 1.166 277 Q HN 1.116 nan 8.270 nan 0.000 0.381 278 G N 0.434 109.233 108.800 -0.002 0.000 2.234 278 G HA2 -0.305 3.655 3.960 0.000 0.000 0.260 278 G HA3 -0.305 3.655 3.960 0.000 0.000 0.260 278 G C 1.488 176.419 174.900 0.051 0.000 0.987 278 G CA 1.355 46.466 45.100 0.019 0.000 0.625 278 G HN 2.146 nan 8.290 nan 0.000 0.532 279 S N -0.365 115.383 115.700 0.080 0.000 2.461 279 S HA 0.452 4.922 4.470 0.000 0.000 0.228 279 S C 1.038 175.805 174.600 0.277 0.000 1.005 279 S CA 1.556 59.860 58.200 0.174 0.000 0.942 279 S CB -0.261 63.055 63.200 0.195 0.000 0.776 279 S HN 1.834 nan 8.310 nan 0.000 0.514 280 M N -1.128 118.566 119.600 0.157 0.000 2.895 280 M HA 0.479 4.959 4.480 0.000 0.000 0.271 280 M C -0.839 175.485 176.300 0.040 0.000 1.174 280 M CA -0.751 54.598 55.300 0.081 0.000 0.816 280 M CB 1.288 33.879 32.600 -0.015 0.000 1.647 280 M HN -0.103 nan 8.290 nan 0.000 0.506 281 S N 0.814 116.528 115.700 0.024 0.000 2.533 281 S HA 0.321 4.791 4.470 0.000 0.000 0.282 281 S C -1.989 172.645 174.600 0.056 0.000 1.304 281 S CA -0.701 57.517 58.200 0.029 0.000 1.063 281 S CB 0.472 63.684 63.200 0.021 0.000 0.881 281 S HN 0.584 nan 8.310 nan 0.000 0.493 282 P HA -0.059 nan 4.420 nan 0.000 0.217 282 P C 0.912 178.286 177.300 0.123 0.000 1.150 282 P CA 0.989 64.131 63.100 0.070 0.000 0.832 282 P CB 0.082 31.799 31.700 0.028 0.000 0.787 283 D N -0.609 119.836 120.400 0.076 0.000 2.144 283 D HA -0.131 4.509 4.640 0.000 0.000 0.200 283 D C 1.881 178.215 176.300 0.058 0.000 0.978 283 D CA 1.329 55.366 54.000 0.061 0.000 0.833 283 D CB -0.534 40.288 40.800 0.037 0.000 0.961 283 D HN -0.038 nan 8.370 nan 0.000 0.470 284 A N -0.413 122.441 122.820 0.056 0.000 1.898 284 A HA -0.087 4.233 4.320 0.000 0.000 0.216 284 A C 2.167 179.788 177.584 0.061 0.000 1.181 284 A CA 1.158 53.212 52.037 0.027 0.000 0.620 284 A CB -1.210 17.788 19.000 -0.005 0.000 0.819 284 A HN 0.416 nan 8.150 nan 0.000 0.442 285 F N 0.644 120.566 119.950 -0.048 0.000 2.095 285 F HA -0.153 4.374 4.527 0.000 0.000 0.298 285 F C 1.825 177.612 175.800 -0.022 0.000 1.104 285 F CA 1.870 59.850 58.000 -0.032 0.000 1.232 285 F CB -0.239 38.762 39.000 0.001 0.000 0.987 285 F HN 0.127 nan 8.300 nan 0.000 0.475 286 L N -0.143 121.150 121.223 0.117 0.000 2.362 286 L HA -0.110 4.230 4.340 0.000 0.000 0.219 286 L C 2.647 179.458 176.870 -0.099 0.000 1.134 286 L CA 0.693 55.524 54.840 -0.015 0.000 0.807 286 L CB -1.004 41.106 42.059 0.085 0.000 0.927 286 L HN 0.263 nan 8.230 nan 0.000 0.447 287 A N 0.065 122.840 122.820 -0.076 0.000 2.024 287 A HA -0.265 4.055 4.320 0.000 0.000 0.220 287 A C 2.277 179.787 177.584 -0.124 0.000 1.164 287 A CA 1.870 53.858 52.037 -0.082 0.000 0.643 287 A CB -0.395 18.573 19.000 -0.053 0.000 0.806 287 A HN 0.514 nan 8.150 nan 0.000 0.451 288 E N -0.051 120.042 120.200 -0.178 0.000 2.051 288 E HA -0.124 4.226 4.350 0.000 0.000 0.192 288 E C 2.138 178.619 176.600 -0.199 0.000 0.991 288 E CA 1.122 57.414 56.400 -0.179 0.000 0.799 288 E CB -0.288 29.258 29.700 -0.257 0.000 0.748 288 E HN 0.533 nan 8.360 nan 0.000 0.449 289 A N 1.014 123.684 122.820 -0.251 0.000 1.902 289 A HA -0.232 4.088 4.320 0.000 0.000 0.217 289 A C 1.867 179.260 177.584 -0.317 0.000 1.181 289 A CA 1.848 53.719 52.037 -0.277 0.000 0.623 289 A CB -0.903 17.948 19.000 -0.247 0.000 0.818 289 A HN 0.397 nan 8.150 nan 0.000 0.443 290 N N -0.295 118.262 118.700 -0.239 0.000 2.149 290 N HA -0.133 4.608 4.740 0.000 0.000 0.188 290 N C 1.471 176.852 175.510 -0.215 0.000 1.019 290 N CA 1.066 53.983 53.050 -0.221 0.000 0.857 290 N CB -0.152 38.261 38.487 -0.123 0.000 0.997 290 N HN 0.246 nan 8.380 nan 0.000 0.426 291 L N 0.901 122.013 121.223 -0.184 0.000 2.027 291 L HA -0.048 4.292 4.340 0.000 0.000 0.206 291 L C 2.089 178.750 176.870 -0.349 0.000 1.074 291 L CA 1.554 56.283 54.840 -0.185 0.000 0.745 291 L CB -1.001 40.987 42.059 -0.118 0.000 0.898 291 L HN 0.318 nan 8.230 nan 0.000 0.433 292 M N -0.960 118.405 119.600 -0.393 0.000 2.213 292 M HA -0.238 4.242 4.480 0.000 0.000 0.263 292 M C 2.053 178.105 176.300 -0.414 0.000 1.062 292 M CA 1.426 56.434 55.300 -0.488 0.000 1.105 292 M CB -0.360 32.003 32.600 -0.394 0.000 1.385 292 M HN 0.133 nan 8.290 nan 0.000 0.417 293 K N 0.016 120.137 120.400 -0.463 0.000 2.103 293 K HA -0.155 4.166 4.320 0.000 0.000 0.207 293 K C 1.821 178.316 176.600 -0.175 0.000 1.048 293 K CA 0.959 56.967 56.287 -0.465 0.000 0.930 293 K CB -0.067 32.053 32.500 -0.633 0.000 0.716 293 K HN 0.345 nan 8.250 nan 0.000 0.444 294 Q N -0.130 119.553 119.800 -0.195 0.000 2.360 294 Q HA 0.133 4.473 4.340 0.000 0.000 0.202 294 Q C 0.091 175.978 176.000 -0.188 0.000 0.915 294 Q CA 0.505 56.235 55.803 -0.122 0.000 0.943 294 Q CB 0.609 29.304 28.738 -0.071 0.000 1.064 294 Q HN 0.276 nan 8.270 nan 0.000 0.511 295 L N 1.679 122.753 121.223 -0.248 0.000 2.488 295 L HA 0.326 4.666 4.340 0.000 0.000 0.250 295 L C -0.629 176.202 176.870 -0.066 0.000 1.280 295 L CA -0.104 54.654 54.840 -0.137 0.000 0.929 295 L CB 0.949 42.712 42.059 -0.493 0.000 1.200 295 L HN -0.154 nan 8.230 nan 0.000 0.495 296 Q N 2.380 122.198 119.800 0.030 0.000 2.322 296 Q HA 0.544 4.885 4.340 0.000 0.000 0.265 296 Q C -0.999 174.826 176.000 -0.292 0.000 0.985 296 Q CA -0.544 55.205 55.803 -0.089 0.000 0.849 296 Q CB 2.621 31.354 28.738 -0.008 0.000 1.274 296 Q HN 0.335 nan 8.270 nan 0.000 0.449 297 H N 1.187 119.990 119.070 -0.446 0.000 3.060 297 H HA 0.046 4.603 4.556 0.000 0.000 0.330 297 H C -0.103 175.049 175.328 -0.294 0.000 1.305 297 H CA -0.317 55.376 56.048 -0.592 0.000 1.209 297 H CB 1.585 30.632 29.762 -1.191 0.000 1.913 297 H HN 0.594 nan 8.280 nan 0.000 0.534 298 Q N 1.356 120.847 119.800 -0.515 0.000 2.234 298 Q HA -0.054 4.286 4.340 0.000 0.000 0.206 298 Q C 1.215 177.219 176.000 0.006 0.000 0.980 298 Q CA 1.096 56.774 55.803 -0.209 0.000 0.869 298 Q CB 0.176 28.764 28.738 -0.250 0.000 0.912 298 Q HN 0.433 nan 8.270 nan 0.000 0.436 299 R N -0.151 120.501 120.500 0.254 0.000 2.334 299 R HA 0.160 4.500 4.340 0.000 0.000 0.220 299 R C -0.198 176.165 176.300 0.105 0.000 0.917 299 R CA 0.004 56.199 56.100 0.159 0.000 1.073 299 R CB 0.273 30.659 30.300 0.143 0.000 1.056 299 R HN 0.049 nan 8.270 nan 0.000 0.506 300 L N 0.080 121.369 121.223 0.109 0.000 2.365 300 L HA 0.310 4.650 4.340 0.000 0.000 0.273 300 L C 0.006 176.947 176.870 0.119 0.000 1.000 300 L CA -0.982 53.961 54.840 0.172 0.000 0.819 300 L CB 1.919 44.067 42.059 0.149 0.000 1.284 300 L HN -0.299 nan 8.230 nan 0.000 0.418 301 V N 3.689 123.713 119.914 0.183 0.000 2.557 301 V HA 0.051 4.171 4.120 0.000 0.000 0.301 301 V C 0.814 176.934 176.094 0.043 0.000 1.026 301 V CA -0.020 62.333 62.300 0.088 0.000 1.137 301 V CB 0.132 32.004 31.823 0.081 0.000 0.917 301 V HN 0.582 nan 8.190 nan 0.000 0.484 302 R N 3.851 124.343 120.500 -0.013 0.000 2.308 302 R HA 0.313 4.653 4.340 0.000 0.000 0.305 302 R C -0.576 175.706 176.300 -0.030 0.000 1.053 302 R CA -0.844 55.263 56.100 0.012 0.000 0.957 302 R CB 1.204 31.590 30.300 0.143 0.000 1.022 302 R HN 0.578 nan 8.270 nan 0.000 0.461 303 L N 4.916 126.144 121.223 0.008 0.000 2.416 303 L HA 0.051 4.391 4.340 0.000 0.000 0.272 303 L C -0.145 176.936 176.870 0.351 0.000 1.161 303 L CA 0.563 55.408 54.840 0.008 0.000 0.845 303 L CB 0.440 42.392 42.059 -0.177 0.000 1.119 303 L HN 0.578 nan 8.230 nan 0.000 0.464 304 Y N 3.905 124.266 120.300 0.100 0.000 2.506 304 Y HA 0.651 5.201 4.550 0.000 0.000 0.287 304 Y C 0.857 176.904 175.900 0.245 0.000 1.147 304 Y CA 0.034 58.206 58.100 0.120 0.000 1.241 304 Y CB -0.318 38.124 38.460 -0.030 0.000 1.279 304 Y HN 0.699 nan 8.280 nan 0.000 0.527 305 A N -0.495 122.549 122.820 0.374 0.000 2.536 305 A HA 0.692 5.012 4.320 0.000 0.000 0.293 305 A C -1.659 176.061 177.584 0.227 0.000 1.119 305 A CA -0.052 52.188 52.037 0.338 0.000 0.654 305 A CB 0.960 20.070 19.000 0.182 0.000 1.291 305 A HN 0.167 nan 8.150 nan 0.000 0.439 306 V N -2.564 117.490 119.914 0.233 0.000 2.971 306 V HA 0.868 4.988 4.120 0.000 0.000 0.309 306 V C -1.193 175.007 176.094 0.176 0.000 1.130 306 V CA -0.777 61.637 62.300 0.189 0.000 0.964 306 V CB 1.440 33.347 31.823 0.140 0.000 1.029 306 V HN 1.110 nan 8.190 nan 0.000 0.427 307 V N 3.083 123.089 119.914 0.153 0.000 2.349 307 V HA 0.386 4.506 4.120 0.000 0.000 0.284 307 V C 1.187 177.271 176.094 -0.016 0.000 1.014 307 V CA 0.479 62.798 62.300 0.032 0.000 0.826 307 V CB 1.422 33.215 31.823 -0.050 0.000 1.009 307 V HN 1.145 nan 8.190 nan 0.000 0.431 308 T N 0.288 114.809 114.554 -0.056 0.000 3.169 308 T HA 0.241 4.591 4.350 0.000 0.000 0.250 308 T C 0.584 175.216 174.700 -0.112 0.000 1.111 308 T CA 0.735 62.804 62.100 -0.050 0.000 1.010 308 T CB -0.048 68.813 68.868 -0.012 0.000 0.984 308 T HN 0.826 nan 8.240 nan 0.000 0.537 309 Q N 0.876 120.571 119.800 -0.175 0.000 2.266 309 Q HA 0.493 4.833 4.340 0.000 0.000 0.261 309 Q C -0.400 175.488 176.000 -0.186 0.000 0.985 309 Q CA -0.933 54.765 55.803 -0.176 0.000 0.873 309 Q CB 0.407 29.020 28.738 -0.209 0.000 1.306 309 Q HN 0.732 nan 8.270 nan 0.000 0.447 310 E N 2.742 122.852 120.200 -0.150 0.000 2.415 310 E HA 0.226 4.576 4.350 0.000 0.000 0.263 310 E C -1.850 174.636 176.600 -0.190 0.000 0.995 310 E CA -1.219 55.086 56.400 -0.158 0.000 0.915 310 E CB 0.474 30.110 29.700 -0.107 0.000 0.951 310 E HN 0.595 nan 8.360 nan 0.000 0.449 311 P HA 0.146 nan 4.420 nan 0.000 0.281 311 P C -0.371 176.735 177.300 -0.324 0.000 1.252 311 P CA -0.092 62.881 63.100 -0.211 0.000 0.778 311 P CB 0.650 32.289 31.700 -0.102 0.000 0.895 312 I N 3.542 123.985 120.570 -0.212 0.000 2.618 312 I HA 0.026 4.196 4.170 0.000 0.000 0.284 312 I C 0.127 176.348 176.117 0.174 0.000 1.146 312 I CA 0.223 61.464 61.300 -0.099 0.000 1.425 312 I CB -0.144 37.814 38.000 -0.070 0.000 1.383 312 I HN 0.281 nan 8.210 nan 0.000 0.562 313 Y N 5.968 126.363 120.300 0.159 0.000 2.485 313 Y HA 0.601 5.151 4.550 0.000 0.000 0.345 313 Y C 0.051 176.105 175.900 0.257 0.000 0.998 313 Y CA -1.587 56.648 58.100 0.225 0.000 1.059 313 Y CB 1.574 40.105 38.460 0.119 0.000 1.234 313 Y HN 0.296 nan 8.280 nan 0.000 0.461 314 I N 4.372 125.168 120.570 0.376 0.000 2.418 314 I HA 0.380 4.550 4.170 0.000 0.000 0.287 314 I C -1.105 175.070 176.117 0.098 0.000 1.008 314 I CA -0.625 60.761 61.300 0.143 0.000 1.104 314 I CB 1.442 39.408 38.000 -0.057 0.000 1.264 314 I HN 0.325 nan 8.210 nan 0.000 0.438 315 I N 5.939 126.561 120.570 0.086 0.000 2.354 315 I HA 0.464 4.634 4.170 0.000 0.000 0.292 315 I C 0.466 176.554 176.117 -0.048 0.000 0.989 315 I CA 0.021 61.353 61.300 0.053 0.000 1.188 315 I CB 1.869 39.947 38.000 0.131 0.000 1.342 315 I HN 0.611 nan 8.210 nan 0.000 0.457 316 T N 0.742 115.170 114.554 -0.210 0.000 2.831 316 T HA 0.499 4.849 4.350 0.000 0.000 0.287 316 T C -0.371 173.768 174.700 -0.936 0.000 1.070 316 T CA -0.983 60.809 62.100 -0.513 0.000 1.010 316 T CB 1.241 69.954 68.868 -0.258 0.000 1.264 316 T HN 0.576 nan 8.240 nan 0.000 0.532 317 E N 0.134 119.656 120.200 -1.131 0.000 2.502 317 E HA 0.045 4.395 4.350 0.000 0.000 0.261 317 E C -1.336 175.143 176.600 -0.202 0.000 0.974 317 E CA -0.351 55.647 56.400 -0.669 0.000 0.936 317 E CB 0.213 29.760 29.700 -0.254 0.000 0.926 317 E HN 0.589 nan 8.360 nan 0.000 0.459 318 Y N 5.516 125.723 120.300 -0.155 0.000 2.327 318 Y HA 0.222 4.772 4.550 0.000 0.000 0.336 318 Y C -0.638 175.225 175.900 -0.061 0.000 1.035 318 Y CA -0.828 57.216 58.100 -0.093 0.000 1.165 318 Y CB 0.769 39.190 38.460 -0.065 0.000 1.181 318 Y HN 0.438 nan 8.280 nan 0.000 0.494 319 M N 5.780 125.002 119.600 -0.631 0.000 2.047 319 M HA 0.146 4.626 4.480 0.000 0.000 0.342 319 M C 0.920 176.788 176.300 -0.720 0.000 1.058 319 M CA -0.448 54.563 55.300 -0.481 0.000 0.991 319 M CB 1.096 33.513 32.600 -0.305 0.000 1.474 319 M HN 0.810 nan 8.290 nan 0.000 0.419 320 E N 2.861 122.758 120.200 -0.504 0.000 2.118 320 E HA -0.160 4.190 4.350 0.000 0.000 0.195 320 E C 0.876 177.355 176.600 -0.202 0.000 0.992 320 E CA 1.773 57.985 56.400 -0.314 0.000 0.804 320 E CB 0.255 29.931 29.700 -0.040 0.000 0.741 320 E HN 0.532 nan 8.360 nan 0.000 0.458 321 N N -0.025 118.543 118.700 -0.221 0.000 2.322 321 N HA 0.110 4.850 4.740 0.000 0.000 0.194 321 N C 0.630 176.074 175.510 -0.109 0.000 1.126 321 N CA 0.733 53.686 53.050 -0.161 0.000 0.845 321 N CB 0.469 38.708 38.487 -0.414 0.000 0.976 321 N HN 0.275 nan 8.380 nan 0.000 0.475 322 G N 0.960 109.656 108.800 -0.173 0.000 2.582 322 G HA2 -0.321 3.639 3.960 0.000 0.000 0.288 322 G HA3 -0.321 3.639 3.960 0.000 0.000 0.288 322 G C -0.003 174.849 174.900 -0.079 0.000 1.247 322 G CA 0.196 45.221 45.100 -0.126 0.000 0.972 322 G HN 0.369 nan 8.290 nan 0.000 0.557 323 S N -0.377 115.306 115.700 -0.028 0.000 2.531 323 S HA 0.314 4.784 4.470 0.000 0.000 0.279 323 S C 1.592 176.226 174.600 0.056 0.000 1.305 323 S CA 0.412 58.607 58.200 -0.009 0.000 1.058 323 S CB 0.976 64.170 63.200 -0.010 0.000 0.899 323 S HN 1.576 nan 8.310 nan 0.000 0.493 324 L N 7.069 128.317 121.223 0.041 0.000 2.042 324 L HA -0.024 4.316 4.340 0.000 0.000 0.210 324 L C 2.336 179.282 176.870 0.126 0.000 1.076 324 L CA 1.905 56.809 54.840 0.108 0.000 0.749 324 L CB -0.821 41.268 42.059 0.051 0.000 0.893 324 L HN 0.648 nan 8.230 nan 0.000 0.432 325 V N -0.235 119.723 119.914 0.074 0.000 2.392 325 V HA -0.281 3.839 4.120 0.000 0.000 0.249 325 V C 2.029 178.167 176.094 0.073 0.000 1.059 325 V CA 2.357 64.700 62.300 0.073 0.000 1.051 325 V CB -0.497 31.360 31.823 0.058 0.000 0.658 325 V HN 0.585 nan 8.190 nan 0.000 0.455 326 D N -1.007 119.438 120.400 0.075 0.000 2.183 326 D HA -0.101 4.539 4.640 0.000 0.000 0.205 326 D C 1.818 178.166 176.300 0.079 0.000 0.962 326 D CA 1.104 55.143 54.000 0.064 0.000 0.849 326 D CB -0.260 40.573 40.800 0.055 0.000 0.978 326 D HN 0.540 nan 8.370 nan 0.000 0.488 327 F N 1.564 121.516 119.950 0.003 0.000 2.171 327 F HA -0.154 4.373 4.527 0.000 0.000 0.300 327 F C 1.797 177.619 175.800 0.037 0.000 1.090 327 F CA 0.774 58.779 58.000 0.008 0.000 1.293 327 F CB -0.048 38.947 39.000 -0.008 0.000 1.013 327 F HN -0.157 nan 8.300 nan 0.000 0.486 328 L N 0.581 121.747 121.223 -0.096 0.000 2.362 328 L HA -0.119 4.221 4.340 0.000 0.000 0.219 328 L C 1.974 178.811 176.870 -0.055 0.000 1.134 328 L CA 1.491 56.275 54.840 -0.094 0.000 0.807 328 L CB -1.134 40.956 42.059 0.050 0.000 0.927 328 L HN 0.177 nan 8.230 nan 0.000 0.447 329 K N -1.209 119.139 120.400 -0.086 0.000 2.379 329 K HA 0.057 4.377 4.320 0.000 0.000 0.194 329 K C 0.909 177.434 176.600 -0.124 0.000 1.031 329 K CA 0.219 56.464 56.287 -0.071 0.000 1.037 329 K CB 0.064 32.549 32.500 -0.025 0.000 0.824 329 K HN 0.400 nan 8.250 nan 0.000 0.516 330 T N -1.229 113.202 114.554 -0.205 0.000 2.816 330 T HA 0.135 4.485 4.350 0.000 0.000 0.282 330 T C -2.042 172.540 174.700 -0.195 0.000 0.993 330 T CA -1.671 60.320 62.100 -0.181 0.000 0.994 330 T CB 1.126 69.874 68.868 -0.198 0.000 1.025 330 T HN -0.261 nan 8.240 nan 0.000 0.529 331 P HA -0.059 nan 4.420 nan 0.000 0.216 331 P C 1.723 178.954 177.300 -0.116 0.000 1.150 331 P CA 0.987 64.025 63.100 -0.103 0.000 0.837 331 P CB -0.070 31.596 31.700 -0.055 0.000 0.786 332 S N -0.695 114.926 115.700 -0.131 0.000 2.355 332 S HA -0.070 4.400 4.470 0.000 0.000 0.222 332 S C 2.227 176.709 174.600 -0.198 0.000 1.031 332 S CA 1.487 59.635 58.200 -0.088 0.000 0.993 332 S CB -1.484 61.751 63.200 0.058 0.000 0.859 332 S HN 0.257 nan 8.310 nan 0.000 0.453 333 G N 1.908 110.363 108.800 -0.575 0.000 2.418 333 G HA2 -0.153 3.807 3.960 0.000 0.000 0.217 333 G HA3 -0.153 3.807 3.960 0.000 0.000 0.217 333 G C 1.330 176.178 174.900 -0.086 0.000 1.158 333 G CA 0.684 45.458 45.100 -0.543 0.000 0.771 333 G HN 0.482 nan 8.290 nan 0.000 0.545 334 I N 0.329 120.793 120.570 -0.176 0.000 2.264 334 I HA -0.171 3.999 4.170 0.000 0.000 0.248 334 I C 2.419 178.439 176.117 -0.161 0.000 1.111 334 I CA 1.250 62.377 61.300 -0.288 0.000 1.382 334 I CB -0.086 37.757 38.000 -0.262 0.000 1.060 334 I HN 0.133 nan 8.210 nan 0.000 0.418 335 K N 0.664 121.024 120.400 -0.066 0.000 2.487 335 K HA 0.143 4.463 4.320 0.000 0.000 0.192 335 K C 0.322 176.952 176.600 0.051 0.000 1.027 335 K CA 0.122 56.402 56.287 -0.013 0.000 1.054 335 K CB -0.004 32.492 32.500 -0.008 0.000 0.824 335 K HN 0.271 nan 8.250 nan 0.000 0.510 336 L N 2.495 123.784 121.223 0.108 0.000 2.453 336 L HA 0.014 4.354 4.340 0.000 0.000 0.272 336 L C 0.983 177.929 176.870 0.126 0.000 1.182 336 L CA -0.213 54.705 54.840 0.131 0.000 0.858 336 L CB 0.195 42.347 42.059 0.155 0.000 1.120 336 L HN 0.218 nan 8.230 nan 0.000 0.474 337 T N -0.620 113.992 114.554 0.096 0.000 2.828 337 T HA 0.108 4.459 4.350 0.000 0.000 0.290 337 T C 1.090 175.837 174.700 0.079 0.000 1.019 337 T CA -0.720 61.431 62.100 0.085 0.000 1.031 337 T CB 1.306 70.223 68.868 0.081 0.000 1.001 337 T HN 0.477 nan 8.240 nan 0.000 0.531 338 I N 1.317 121.928 120.570 0.069 0.000 2.335 338 I HA -0.159 4.011 4.170 0.000 0.000 0.251 338 I C 2.259 178.424 176.117 0.079 0.000 1.129 338 I CA 1.294 62.627 61.300 0.054 0.000 1.402 338 I CB -0.946 37.076 38.000 0.038 0.000 1.069 338 I HN 0.861 nan 8.210 nan 0.000 0.424 339 N N 0.715 119.486 118.700 0.118 0.000 2.069 339 N HA -0.296 4.444 4.740 0.000 0.000 0.191 339 N C 1.991 177.597 175.510 0.160 0.000 1.031 339 N CA 1.737 54.919 53.050 0.219 0.000 0.852 339 N CB -0.105 38.529 38.487 0.244 0.000 1.018 339 N HN 0.269 nan 8.380 nan 0.000 0.423 340 K N 1.066 121.516 120.400 0.084 0.000 2.155 340 K HA 0.074 4.394 4.320 0.000 0.000 0.203 340 K C 2.171 178.731 176.600 -0.066 0.000 1.052 340 K CA 0.659 56.936 56.287 -0.017 0.000 0.948 340 K CB -0.255 32.271 32.500 0.045 0.000 0.728 340 K HN 0.240 nan 8.250 nan 0.000 0.448 341 L N 0.173 121.383 121.223 -0.021 0.000 2.093 341 L HA -0.096 4.244 4.340 0.000 0.000 0.208 341 L C 2.179 179.019 176.870 -0.050 0.000 1.085 341 L CA 0.858 55.671 54.840 -0.045 0.000 0.755 341 L CB -0.390 41.628 42.059 -0.067 0.000 0.904 341 L HN 0.130 nan 8.230 nan 0.000 0.435 342 L N -0.314 120.896 121.223 -0.021 0.000 2.093 342 L HA -0.207 4.133 4.340 0.000 0.000 0.208 342 L C 2.354 179.157 176.870 -0.111 0.000 1.085 342 L CA 1.130 55.983 54.840 0.021 0.000 0.755 342 L CB -0.527 41.627 42.059 0.158 0.000 0.904 342 L HN 0.309 nan 8.230 nan 0.000 0.435 343 D N 0.516 120.684 120.400 -0.387 0.000 2.087 343 D HA -0.245 4.395 4.640 0.000 0.000 0.192 343 D C 2.267 178.378 176.300 -0.315 0.000 0.993 343 D CA 1.848 55.395 54.000 -0.756 0.000 0.828 343 D CB -0.081 40.020 40.800 -1.165 0.000 0.968 343 D HN 0.145 nan 8.370 nan 0.000 0.448 344 M N 0.270 119.748 119.600 -0.204 0.000 2.082 344 M HA -0.192 4.288 4.480 0.000 0.000 0.258 344 M C 2.463 178.747 176.300 -0.027 0.000 1.069 344 M CA 1.944 57.186 55.300 -0.096 0.000 1.102 344 M CB -0.466 32.099 32.600 -0.059 0.000 1.336 344 M HN 0.146 nan 8.290 nan 0.000 0.404 345 A N 0.483 123.300 122.820 -0.004 0.000 1.892 345 A HA -0.159 4.161 4.320 0.000 0.000 0.218 345 A C 2.400 180.099 177.584 0.192 0.000 1.188 345 A CA 2.295 54.392 52.037 0.100 0.000 0.631 345 A CB -1.119 17.923 19.000 0.069 0.000 0.822 345 A HN 0.545 nan 8.150 nan 0.000 0.447 346 A N -0.842 122.023 122.820 0.075 0.000 1.902 346 A HA -0.228 4.092 4.320 0.000 0.000 0.217 346 A C 2.116 179.715 177.584 0.026 0.000 1.181 346 A CA 1.692 53.758 52.037 0.048 0.000 0.623 346 A CB -0.614 18.390 19.000 0.006 0.000 0.818 346 A HN 0.688 nan 8.150 nan 0.000 0.443 347 Q N -0.556 119.242 119.800 -0.003 0.000 2.096 347 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 347 Q C 2.040 178.046 176.000 0.010 0.000 0.982 347 Q CA 1.657 57.456 55.803 -0.006 0.000 0.850 347 Q CB -0.391 28.329 28.738 -0.030 0.000 0.901 347 Q HN 0.762 nan 8.270 nan 0.000 0.422 348 I N 0.647 121.250 120.570 0.055 0.000 2.226 348 I HA -0.252 3.918 4.170 0.000 0.000 0.245 348 I C 2.411 178.513 176.117 -0.024 0.000 1.100 348 I CA 0.975 62.318 61.300 0.072 0.000 1.374 348 I CB -0.373 37.758 38.000 0.218 0.000 1.057 348 I HN 0.140 nan 8.210 nan 0.000 0.413 349 A N 0.173 122.974 122.820 -0.031 0.000 1.969 349 A HA -0.240 4.080 4.320 0.000 0.000 0.218 349 A C 2.317 179.811 177.584 -0.151 0.000 1.169 349 A CA 1.740 53.628 52.037 -0.247 0.000 0.635 349 A CB -0.574 18.295 19.000 -0.218 0.000 0.810 349 A HN 0.513 nan 8.150 nan 0.000 0.445 350 E N -0.347 119.807 120.200 -0.077 0.000 2.077 350 E HA -0.111 4.239 4.350 0.000 0.000 0.193 350 E C 2.047 178.579 176.600 -0.114 0.000 0.989 350 E CA 1.114 57.483 56.400 -0.053 0.000 0.800 350 E CB -0.435 29.265 29.700 0.001 0.000 0.746 350 E HN 0.481 nan 8.360 nan 0.000 0.452 351 G N 0.843 109.568 108.800 -0.124 0.000 2.402 351 G HA2 -0.218 3.742 3.960 0.000 0.000 0.216 351 G HA3 -0.218 3.742 3.960 0.000 0.000 0.216 351 G C 1.511 176.298 174.900 -0.189 0.000 1.162 351 G CA 0.776 45.787 45.100 -0.148 0.000 0.777 351 G HN 0.178 nan 8.290 nan 0.000 0.539 352 M N 1.195 120.577 119.600 -0.364 0.000 2.296 352 M HA 0.122 4.602 4.480 0.000 0.000 0.265 352 M C 2.868 178.867 176.300 -0.502 0.000 1.064 352 M CA 0.892 55.770 55.300 -0.704 0.000 1.109 352 M CB -0.994 30.576 32.600 -1.716 0.000 1.396 352 M HN 0.324 nan 8.290 nan 0.000 0.430 353 A N -0.608 122.076 122.820 -0.227 0.000 1.968 353 A HA -0.152 4.168 4.320 0.000 0.000 0.217 353 A C 2.036 179.596 177.584 -0.040 0.000 1.169 353 A CA 0.901 52.922 52.037 -0.026 0.000 0.638 353 A CB -0.856 18.158 19.000 0.024 0.000 0.812 353 A HN 0.433 nan 8.150 nan 0.000 0.446 354 F N 0.693 120.507 119.950 -0.228 0.000 2.163 354 F HA -0.066 4.461 4.527 0.000 0.000 0.297 354 F C 1.847 177.568 175.800 -0.133 0.000 1.094 354 F CA 1.337 59.196 58.000 -0.235 0.000 1.290 354 F CB -0.229 38.445 39.000 -0.543 0.000 1.017 354 F HN 0.164 nan 8.300 nan 0.000 0.483 355 I N 0.589 121.009 120.570 -0.251 0.000 2.179 355 I HA -0.297 3.873 4.170 0.000 0.000 0.242 355 I C 2.547 178.576 176.117 -0.146 0.000 1.088 355 I CA 1.951 63.113 61.300 -0.231 0.000 1.357 355 I CB -0.691 37.277 38.000 -0.054 0.000 1.051 355 I HN 0.309 nan 8.210 nan 0.000 0.409 356 E N 1.199 121.347 120.200 -0.087 0.000 2.058 356 E HA -0.307 4.043 4.350 0.000 0.000 0.194 356 E C 2.181 178.760 176.600 -0.034 0.000 0.997 356 E CA 1.458 57.870 56.400 0.020 0.000 0.801 356 E CB -0.158 29.623 29.700 0.135 0.000 0.746 356 E HN 0.344 nan 8.360 nan 0.000 0.450 357 E N 0.541 120.682 120.200 -0.098 0.000 2.153 357 E HA -0.181 4.169 4.350 0.000 0.000 0.194 357 E C 1.662 178.177 176.600 -0.141 0.000 0.988 357 E CA 0.747 57.087 56.400 -0.100 0.000 0.811 357 E CB 0.059 29.712 29.700 -0.078 0.000 0.746 357 E HN 0.144 nan 8.360 nan 0.000 0.466 358 R N 0.853 121.200 120.500 -0.255 0.000 2.313 358 R HA 0.040 4.380 4.340 0.000 0.000 0.199 358 R C 0.263 176.579 176.300 0.026 0.000 0.958 358 R CA 0.119 56.126 56.100 -0.156 0.000 1.047 358 R CB -0.694 29.412 30.300 -0.323 0.000 0.955 358 R HN 0.166 nan 8.270 nan 0.000 0.481 359 N N -1.090 117.600 118.700 -0.015 0.000 2.829 359 N HA -0.210 4.530 4.740 0.000 0.000 0.250 359 N C -0.992 174.454 175.510 -0.106 0.000 1.090 359 N CA 0.827 53.844 53.050 -0.055 0.000 0.781 359 N CB -1.664 36.763 38.487 -0.101 0.000 1.124 359 N HN 0.308 nan 8.380 nan 0.000 0.559 360 Y N 0.078 120.325 120.300 -0.088 0.000 2.568 360 Y HA 0.737 5.287 4.550 0.000 0.000 0.327 360 Y C 1.315 177.209 175.900 -0.009 0.000 1.163 360 Y CA -0.896 57.170 58.100 -0.056 0.000 1.219 360 Y CB 1.197 39.612 38.460 -0.076 0.000 1.308 360 Y HN 0.053 nan 8.280 nan 0.000 0.503 361 I N -2.393 118.291 120.570 0.191 0.000 3.042 361 I HA 0.407 4.577 4.170 0.000 0.000 0.310 361 I C -0.164 176.057 176.117 0.174 0.000 1.117 361 I CA -0.795 60.601 61.300 0.159 0.000 1.003 361 I CB 2.468 40.532 38.000 0.107 0.000 1.228 361 I HN 0.645 nan 8.210 nan 0.000 0.443 362 H N 2.297 121.408 119.070 0.068 0.000 2.430 362 H HA 0.314 4.870 4.556 0.000 0.000 0.297 362 H C 0.635 175.939 175.328 -0.039 0.000 1.016 362 H CA 1.049 57.119 56.048 0.037 0.000 1.294 362 H CB 0.775 30.545 29.762 0.014 0.000 1.465 362 H HN 0.794 nan 8.280 nan 0.000 0.547 363 R N -0.215 120.368 120.500 0.138 0.000 3.922 363 R HA -0.163 4.177 4.340 0.000 0.000 0.447 363 R C -0.573 175.804 176.300 0.127 0.000 1.035 363 R CA 1.219 57.301 56.100 -0.029 0.000 1.289 363 R CB -1.527 28.436 30.300 -0.561 0.000 1.906 363 R HN 0.287 nan 8.270 nan 0.000 0.540 364 D N 0.268 120.886 120.400 0.364 0.000 2.865 364 D HA 0.127 4.767 4.640 0.000 0.000 0.347 364 D C -1.049 175.369 176.300 0.196 0.000 1.498 364 D CA -0.415 53.738 54.000 0.255 0.000 0.787 364 D CB 0.370 41.254 40.800 0.140 0.000 1.190 364 D HN 0.016 nan 8.370 nan 0.000 0.445 365 L N 2.742 124.055 121.223 0.151 0.000 2.456 365 L HA 0.382 4.722 4.340 0.000 0.000 0.277 365 L C -0.035 176.877 176.870 0.069 0.000 1.124 365 L CA 0.597 55.414 54.840 -0.037 0.000 0.880 365 L CB -0.379 41.729 42.059 0.081 0.000 1.192 365 L HN 0.223 nan 8.230 nan 0.000 0.463 366 R N 3.542 124.013 120.500 -0.049 0.000 2.690 366 R HA 0.639 4.979 4.340 0.000 0.000 0.269 366 R C 0.151 176.422 176.300 -0.048 0.000 1.037 366 R CA -0.342 55.718 56.100 -0.065 0.000 0.877 366 R CB 0.435 30.375 30.300 -0.600 0.000 1.255 366 R HN 0.308 nan 8.270 nan 0.000 0.467 367 A N 1.220 124.069 122.820 0.049 0.000 1.986 367 A HA -0.160 4.160 4.320 0.000 0.000 0.220 367 A C 2.135 179.708 177.584 -0.020 0.000 1.171 367 A CA 2.221 54.277 52.037 0.032 0.000 0.640 367 A CB -0.825 18.229 19.000 0.089 0.000 0.811 367 A HN 0.867 nan 8.150 nan 0.000 0.451 368 A N -0.146 122.634 122.820 -0.068 0.000 2.019 368 A HA -0.134 4.186 4.320 0.000 0.000 0.219 368 A C 1.501 179.032 177.584 -0.089 0.000 1.164 368 A CA 1.556 53.545 52.037 -0.079 0.000 0.644 368 A CB -0.366 18.555 19.000 -0.131 0.000 0.805 368 A HN 0.508 nan 8.150 nan 0.000 0.449 369 N N -0.160 118.472 118.700 -0.113 0.000 2.295 369 N HA 0.194 4.934 4.740 0.000 0.000 0.221 369 N C -0.697 174.724 175.510 -0.148 0.000 1.129 369 N CA 0.157 53.130 53.050 -0.129 0.000 0.836 369 N CB 0.517 38.929 38.487 -0.124 0.000 1.040 369 N HN 0.230 nan 8.380 nan 0.000 0.494 370 I N 1.500 122.008 120.570 -0.104 0.000 2.378 370 I HA 0.358 4.528 4.170 0.000 0.000 0.291 370 I C 0.178 176.246 176.117 -0.082 0.000 0.992 370 I CA -0.715 60.531 61.300 -0.091 0.000 1.154 370 I CB 1.470 39.438 38.000 -0.052 0.000 1.315 370 I HN -0.202 nan 8.210 nan 0.000 0.448 371 L N 5.963 127.128 121.223 -0.096 0.000 2.344 371 L HA 0.673 5.013 4.340 0.000 0.000 0.272 371 L C -0.416 176.368 176.870 -0.143 0.000 1.035 371 L CA -1.018 53.752 54.840 -0.117 0.000 0.807 371 L CB 2.108 44.088 42.059 -0.131 0.000 1.237 371 L HN 0.179 nan 8.230 nan 0.000 0.442 372 V N 0.612 120.406 119.914 -0.199 0.000 2.555 372 V HA 0.384 4.504 4.120 0.000 0.000 0.302 372 V C 0.213 176.132 176.094 -0.291 0.000 1.038 372 V CA -0.610 61.518 62.300 -0.287 0.000 0.887 372 V CB 1.780 33.304 31.823 -0.498 0.000 0.991 372 V HN 0.934 nan 8.190 nan 0.000 0.434 373 S N 2.058 117.612 115.700 -0.245 0.000 2.681 373 S HA 0.188 4.658 4.470 0.000 0.000 0.270 373 S C 1.005 175.492 174.600 -0.188 0.000 1.209 373 S CA 0.055 58.144 58.200 -0.186 0.000 0.988 373 S CB 1.067 64.197 63.200 -0.117 0.000 1.006 373 S HN 0.873 nan 8.310 nan 0.000 0.558 374 D N 0.096 120.430 120.400 -0.110 0.000 2.264 374 D HA -0.144 4.496 4.640 0.000 0.000 0.208 374 D C 1.406 177.670 176.300 -0.059 0.000 0.966 374 D CA 1.581 55.541 54.000 -0.066 0.000 0.864 374 D CB -0.968 39.831 40.800 -0.002 0.000 0.933 374 D HN 0.690 nan 8.370 nan 0.000 0.499 375 T N -1.544 112.972 114.554 -0.064 0.000 3.163 375 T HA 0.293 4.643 4.350 0.000 0.000 0.252 375 T C 1.265 175.921 174.700 -0.073 0.000 1.056 375 T CA -0.446 61.627 62.100 -0.045 0.000 0.947 375 T CB -0.607 68.247 68.868 -0.024 0.000 1.016 375 T HN 0.272 nan 8.240 nan 0.000 0.554 376 L N 1.063 122.197 121.223 -0.148 0.000 3.608 376 L HA -0.174 4.166 4.340 0.000 0.000 0.422 376 L C 0.309 177.093 176.870 -0.143 0.000 1.260 376 L CA 0.313 55.033 54.840 -0.199 0.000 0.889 376 L CB -2.936 39.058 42.059 -0.108 0.000 1.821 376 L HN 0.693 nan 8.230 nan 0.000 0.884 377 S N -1.871 113.750 115.700 -0.132 0.000 2.593 377 S HA 0.763 5.233 4.470 0.000 0.000 0.297 377 S C -0.105 174.427 174.600 -0.115 0.000 1.112 377 S CA -0.772 57.369 58.200 -0.097 0.000 1.043 377 S CB 2.586 65.748 63.200 -0.064 0.000 1.054 377 S HN 0.259 nan 8.310 nan 0.000 0.516 378 C N 1.807 121.056 119.300 -0.085 0.000 2.411 378 C HA 0.729 5.189 4.460 0.000 0.000 0.330 378 C C -0.020 174.941 174.990 -0.049 0.000 1.224 378 C CA -0.780 58.191 59.018 -0.079 0.000 1.770 378 C CB 0.852 28.557 27.740 -0.059 0.000 2.297 378 C HN 0.902 nan 8.230 nan 0.000 0.507 379 K N 2.459 122.829 120.400 -0.050 0.000 2.422 379 K HA 0.569 4.889 4.320 0.000 0.000 0.251 379 K C -0.920 175.664 176.600 -0.026 0.000 0.933 379 K CA -0.612 55.665 56.287 -0.017 0.000 0.798 379 K CB 1.716 34.213 32.500 -0.006 0.000 1.238 379 K HN 0.412 nan 8.250 nan 0.000 0.428 380 I N 1.976 122.549 120.570 0.006 0.000 2.634 380 I HA 0.266 4.437 4.170 0.000 0.000 0.284 380 I C 0.583 176.649 176.117 -0.086 0.000 1.124 380 I CA 0.198 61.459 61.300 -0.065 0.000 1.417 380 I CB 0.473 38.475 38.000 0.003 0.000 1.396 380 I HN 0.802 nan 8.210 nan 0.000 0.571 381 A N 3.629 126.238 122.820 -0.351 0.000 2.524 381 A HA 0.656 4.976 4.320 0.000 0.000 0.289 381 A C -0.669 176.521 177.584 -0.658 0.000 1.248 381 A CA -0.561 51.210 52.037 -0.444 0.000 0.712 381 A CB 0.607 19.501 19.000 -0.177 0.000 1.312 381 A HN 0.656 nan 8.150 nan 0.000 0.441 382 D N -1.176 118.954 120.400 -0.449 0.000 2.956 382 D HA -0.141 4.499 4.640 0.000 0.000 0.240 382 D C -0.372 175.651 176.300 -0.462 0.000 1.141 382 D CA 0.906 54.724 54.000 -0.303 0.000 0.820 382 D CB -1.334 39.369 40.800 -0.161 0.000 0.988 382 D HN 0.441 nan 8.370 nan 0.000 0.417 383 F N -0.513 119.348 119.950 -0.149 0.000 2.725 383 F HA 0.261 4.788 4.527 0.000 0.000 0.303 383 F C 2.357 177.999 175.800 -0.263 0.000 1.167 383 F CA 0.314 58.150 58.000 -0.274 0.000 1.403 383 F CB 0.091 38.977 39.000 -0.191 0.000 1.077 383 F HN 0.336 nan 8.300 nan 0.000 0.537 384 G N 0.333 109.056 108.800 -0.129 0.000 2.450 384 G HA2 -0.212 3.748 3.960 0.000 0.000 0.220 384 G HA3 -0.212 3.748 3.960 0.000 0.000 0.220 384 G C 1.496 176.324 174.900 -0.120 0.000 1.130 384 G CA 0.700 45.729 45.100 -0.118 0.000 0.760 384 G HN 0.429 nan 8.290 nan 0.000 0.557 385 L N 0.592 121.714 121.223 -0.169 0.000 2.607 385 L HA 0.401 4.741 4.340 0.000 0.000 0.228 385 L C 1.610 178.377 176.870 -0.172 0.000 1.123 385 L CA -0.449 54.301 54.840 -0.149 0.000 0.890 385 L CB 0.107 42.090 42.059 -0.127 0.000 1.103 385 L HN 0.191 nan 8.230 nan 0.000 0.468 386 A N 1.093 123.815 122.820 -0.163 0.000 2.483 386 A HA 0.478 4.799 4.320 0.000 0.000 0.238 386 A C 0.041 177.649 177.584 0.040 0.000 1.070 386 A CA 0.227 52.233 52.037 -0.051 0.000 0.770 386 A CB 0.197 19.232 19.000 0.058 0.000 1.008 386 A HN 0.202 nan 8.150 nan 0.000 0.497 387 R N 1.384 121.932 120.500 0.080 0.000 2.651 387 R HA 0.317 4.657 4.340 0.000 0.000 0.278 387 R C -1.267 174.943 176.300 -0.151 0.000 1.010 387 R CA -0.875 55.225 56.100 0.001 0.000 0.896 387 R CB 1.493 31.753 30.300 -0.066 0.000 1.211 387 R HN 0.698 nan 8.270 nan 0.000 0.456 388 L N 3.755 124.723 121.223 -0.425 0.000 2.319 388 L HA 0.283 4.623 4.340 0.000 0.000 0.280 388 L C -0.542 176.092 176.870 -0.393 0.000 1.099 388 L CA -0.273 54.044 54.840 -0.871 0.000 0.828 388 L CB 0.558 42.141 42.059 -0.794 0.000 1.150 388 L HN 0.426 nan 8.230 nan 0.000 0.442 389 I N 6.062 126.436 120.570 -0.326 0.000 2.291 389 I HA 0.130 4.300 4.170 0.000 0.000 0.292 389 I C 1.422 177.454 176.117 -0.141 0.000 1.064 389 I CA -0.168 61.036 61.300 -0.161 0.000 1.269 389 I CB 0.807 38.752 38.000 -0.092 0.000 1.418 389 I HN 0.631 nan 8.210 nan 0.000 0.485 390 E N 4.322 124.456 120.200 -0.111 0.000 1.999 390 E HA -0.107 4.243 4.350 0.000 0.000 0.194 390 E C -0.074 176.491 176.600 -0.058 0.000 0.995 390 E CA 1.210 57.560 56.400 -0.084 0.000 0.825 390 E CB 0.034 29.695 29.700 -0.065 0.000 0.777 390 E HN 0.563 nan 8.360 nan 0.000 0.459 391 D N -0.200 120.175 120.400 -0.042 0.000 2.529 391 D HA 0.071 4.711 4.640 0.000 0.000 0.273 391 D C 0.857 177.143 176.300 -0.022 0.000 1.197 391 D CA -0.470 53.514 54.000 -0.028 0.000 1.070 391 D CB 0.392 41.180 40.800 -0.020 0.000 1.134 391 D HN -0.024 nan 8.370 nan 0.000 0.590 392 N N -0.293 118.399 118.700 -0.012 0.000 2.133 392 N HA -0.200 4.540 4.740 0.000 0.000 0.193 392 N C 0.030 175.547 175.510 0.011 0.000 1.012 392 N CA 1.207 54.257 53.050 -0.002 0.000 0.871 392 N CB 0.285 38.773 38.487 0.002 0.000 1.011 392 N HN 0.599 nan 8.380 nan 0.000 0.435 396 A N 2.503 125.488 122.820 0.275 0.000 2.325 396 A HA 0.823 5.143 4.320 0.000 0.000 0.260 396 A C 0.977 178.683 177.584 0.202 0.000 1.133 396 A CA -0.065 52.147 52.037 0.292 0.000 0.801 396 A CB 0.033 19.366 19.000 0.556 0.000 1.092 396 A HN 1.246 nan 8.150 nan 0.000 0.504 397 R N -0.219 120.383 120.500 0.171 0.000 2.441 397 R HA 0.328 4.668 4.340 0.000 0.000 0.284 397 R C 0.692 177.057 176.300 0.108 0.000 1.070 397 R CA 0.122 56.286 56.100 0.107 0.000 1.047 397 R CB -0.593 29.748 30.300 0.069 0.000 1.016 397 R HN 0.822 nan 8.270 nan 0.000 0.477 398 E N 1.582 121.830 120.200 0.081 0.000 2.253 398 E HA -0.158 4.192 4.350 0.000 0.000 0.202 398 E C 1.691 178.325 176.600 0.057 0.000 1.014 398 E CA 2.113 58.556 56.400 0.071 0.000 0.823 398 E CB -0.121 29.609 29.700 0.051 0.000 0.736 398 E HN 0.889 nan 8.360 nan 0.000 0.478 399 G N -0.053 108.770 108.800 0.039 0.000 3.189 399 G HA2 0.305 4.265 3.960 0.000 0.000 0.225 399 G HA3 0.305 4.265 3.960 0.000 0.000 0.225 399 G C 0.388 175.279 174.900 -0.015 0.000 1.159 399 G CA 0.259 45.367 45.100 0.014 0.000 0.763 399 G HN 0.266 nan 8.290 nan 0.000 0.549 400 A N 0.292 123.113 122.820 0.002 0.000 2.450 400 A HA 0.645 4.965 4.320 0.000 0.000 0.255 400 A C 0.516 177.957 177.584 -0.239 0.000 1.096 400 A CA 0.241 52.207 52.037 -0.118 0.000 0.778 400 A CB 0.160 19.178 19.000 0.029 0.000 1.031 400 A HN 0.615 nan 8.150 nan 0.000 0.494 401 K N 1.832 121.951 120.400 -0.468 0.000 2.259 401 K HA 0.777 5.097 4.320 0.000 0.000 0.252 401 K C -1.172 174.997 176.600 -0.719 0.000 0.936 401 K CA -0.440 55.625 56.287 -0.370 0.000 0.810 401 K CB 1.055 33.460 32.500 -0.159 0.000 1.143 401 K HN 0.613 nan 8.250 nan 0.000 0.427 402 F N 0.690 120.705 119.950 0.108 0.000 2.588 402 F HA 0.520 5.048 4.527 0.000 0.000 0.314 402 F C -2.092 173.792 175.800 0.141 0.000 1.069 402 F CA -2.576 55.511 58.000 0.145 0.000 0.931 402 F CB 2.330 41.468 39.000 0.231 0.000 1.260 402 F HN 0.316 nan 8.300 nan 0.000 0.465 403 P HA 0.109 nan 4.420 nan 0.000 0.264 403 P C 0.948 178.482 177.300 0.389 0.000 1.229 403 P CA 0.055 63.361 63.100 0.344 0.000 0.780 403 P CB 0.216 32.129 31.700 0.354 0.000 0.808 404 I N 3.215 123.944 120.570 0.265 0.000 2.151 404 I HA -0.254 3.916 4.170 0.000 0.000 0.243 404 I C 1.769 177.984 176.117 0.164 0.000 1.080 404 I CA 1.792 63.188 61.300 0.161 0.000 1.339 404 I CB -0.923 37.111 38.000 0.057 0.000 1.039 404 I HN 0.434 nan 8.210 nan 0.000 0.409 405 K N -0.990 119.532 120.400 0.203 0.000 2.283 405 K HA -0.163 4.157 4.320 0.000 0.000 0.202 405 K C 1.883 178.568 176.600 0.143 0.000 1.048 405 K CA 1.058 57.397 56.287 0.086 0.000 0.948 405 K CB -0.040 32.382 32.500 -0.129 0.000 0.742 405 K HN 0.435 nan 8.250 nan 0.000 0.458 406 W N 1.087 122.559 121.300 0.287 0.000 3.107 406 W HA 0.116 4.776 4.660 0.000 0.000 0.293 406 W C 0.015 176.756 176.519 0.369 0.000 1.239 406 W CA -0.065 57.483 57.345 0.338 0.000 1.653 406 W CB 0.450 30.069 29.460 0.264 0.000 1.068 406 W HN -0.173 nan 8.180 nan 0.000 0.615 407 T N 1.470 116.284 114.554 0.434 0.000 2.845 407 T HA 0.501 4.851 4.350 0.000 0.000 0.288 407 T C 0.380 174.940 174.700 -0.234 0.000 0.980 407 T CA -0.369 61.846 62.100 0.190 0.000 1.071 407 T CB 2.048 71.018 68.868 0.170 0.000 0.941 407 T HN -0.030 nan 8.240 nan 0.000 0.487 408 A N 4.822 127.369 122.820 -0.455 0.000 2.483 408 A HA 0.332 4.652 4.320 0.000 0.000 0.238 408 A C -1.182 175.889 177.584 -0.855 0.000 1.070 408 A CA -1.095 50.291 52.037 -1.085 0.000 0.770 408 A CB -0.203 18.508 19.000 -0.483 0.000 1.008 408 A HN 0.547 nan 8.150 nan 0.000 0.497 409 P HA -0.230 nan 4.420 nan 0.000 0.216 409 P C 1.436 178.405 177.300 -0.552 0.000 1.153 409 P CA 1.671 64.390 63.100 -0.634 0.000 0.858 409 P CB 0.089 31.457 31.700 -0.553 0.000 0.789 410 E N 0.229 120.152 120.200 -0.461 0.000 2.160 410 E HA -0.191 4.159 4.350 0.000 0.000 0.195 410 E C 1.838 178.184 176.600 -0.423 0.000 0.991 410 E CA 1.870 58.060 56.400 -0.350 0.000 0.810 410 E CB -1.191 28.455 29.700 -0.090 0.000 0.742 410 E HN 0.181 nan 8.360 nan 0.000 0.466 411 A N 1.397 123.875 122.820 -0.570 0.000 1.929 411 A HA 0.037 4.357 4.320 0.000 0.000 0.216 411 A C 2.397 179.638 177.584 -0.573 0.000 1.176 411 A CA 0.995 52.506 52.037 -0.877 0.000 0.628 411 A CB -0.489 17.636 19.000 -1.459 0.000 0.816 411 A HN 0.227 nan 8.150 nan 0.000 0.444 412 I N 0.211 120.522 120.570 -0.431 0.000 2.252 412 I HA -0.206 3.964 4.170 0.000 0.000 0.245 412 I C 1.863 177.818 176.117 -0.270 0.000 1.102 412 I CA 1.063 62.217 61.300 -0.243 0.000 1.385 412 I CB -0.318 37.547 38.000 -0.224 0.000 1.064 412 I HN 0.270 nan 8.210 nan 0.000 0.414 413 N N -0.118 118.291 118.700 -0.485 0.000 2.354 413 N HA -0.103 4.638 4.740 0.000 0.000 0.179 413 N C 0.986 176.227 175.510 -0.448 0.000 1.021 413 N CA 1.273 53.953 53.050 -0.618 0.000 0.887 413 N CB 0.051 37.887 38.487 -1.084 0.000 0.974 413 N HN 0.409 nan 8.380 nan 0.000 0.437 414 Y N -1.620 118.607 120.300 -0.122 0.000 2.563 414 Y HA 0.411 4.962 4.550 0.000 0.000 0.250 414 Y C 1.575 177.426 175.900 -0.082 0.000 1.126 414 Y CA -0.447 57.598 58.100 -0.092 0.000 1.231 414 Y CB 0.037 38.439 38.460 -0.098 0.000 1.288 414 Y HN 0.007 nan 8.280 nan 0.000 0.537 415 G N 0.532 109.318 108.800 -0.023 0.000 2.162 415 G HA2 -0.288 3.672 3.960 0.000 0.000 0.260 415 G HA3 -0.288 3.672 3.960 0.000 0.000 0.260 415 G C 0.252 175.118 174.900 -0.056 0.000 0.976 415 G CA 0.662 45.768 45.100 0.010 0.000 0.655 415 G HN 0.275 nan 8.290 nan 0.000 0.533 416 T N 0.959 115.421 114.554 -0.154 0.000 2.728 416 T HA 0.576 4.926 4.350 0.000 0.000 0.296 416 T C -0.484 174.052 174.700 -0.273 0.000 0.940 416 T CA 0.097 62.140 62.100 -0.094 0.000 1.013 416 T CB 0.172 69.050 68.868 0.018 0.000 0.912 416 T HN 0.217 nan 8.240 nan 0.000 0.484 417 F N 2.510 122.431 119.950 -0.048 0.000 2.482 417 F HA 0.597 5.124 4.527 0.000 0.000 0.331 417 F C 0.958 176.753 175.800 -0.009 0.000 1.115 417 F CA -0.758 57.210 58.000 -0.054 0.000 0.955 417 F CB 2.093 41.035 39.000 -0.096 0.000 1.136 417 F HN 0.513 nan 8.300 nan 0.000 0.452 418 T N -0.602 114.079 114.554 0.212 0.000 2.804 418 T HA 0.357 4.707 4.350 0.000 0.000 0.290 418 T C 0.433 175.242 174.700 0.182 0.000 1.099 418 T CA -0.609 61.581 62.100 0.150 0.000 1.011 418 T CB 1.133 70.056 68.868 0.093 0.000 1.291 418 T HN 0.395 nan 8.240 nan 0.000 0.523 419 I N 0.812 121.478 120.570 0.160 0.000 2.567 419 I HA 0.027 4.197 4.170 0.000 0.000 0.257 419 I C 1.927 178.181 176.117 0.227 0.000 1.184 419 I CA 1.398 62.832 61.300 0.222 0.000 1.451 419 I CB -0.558 37.563 38.000 0.202 0.000 1.089 419 I HN 0.514 nan 8.210 nan 0.000 0.441 420 K N -0.046 120.443 120.400 0.148 0.000 2.288 420 K HA 0.066 4.386 4.320 0.000 0.000 0.201 420 K C 2.143 178.862 176.600 0.199 0.000 1.048 420 K CA 0.966 57.324 56.287 0.118 0.000 0.956 420 K CB -0.373 32.177 32.500 0.083 0.000 0.746 420 K HN 0.314 nan 8.250 nan 0.000 0.461 421 S N 1.639 117.469 115.700 0.217 0.000 2.371 421 S HA -0.102 4.368 4.470 0.000 0.000 0.224 421 S C 1.325 176.153 174.600 0.381 0.000 1.029 421 S CA 1.138 59.487 58.200 0.248 0.000 0.978 421 S CB -0.115 63.213 63.200 0.213 0.000 0.833 421 S HN 0.263 nan 8.310 nan 0.000 0.466 422 D N 1.240 121.878 120.400 0.397 0.000 2.144 422 D HA -0.038 4.602 4.640 0.000 0.000 0.199 422 D C 1.974 178.630 176.300 0.593 0.000 0.984 422 D CA 0.575 54.873 54.000 0.497 0.000 0.834 422 D CB -0.407 40.700 40.800 0.513 0.000 0.955 422 D HN 0.165 nan 8.370 nan 0.000 0.465 423 V N 0.841 120.960 119.914 0.343 0.000 2.343 423 V HA -0.199 3.921 4.120 0.000 0.000 0.247 423 V C 2.144 178.405 176.094 0.280 0.000 1.051 423 V CA 1.244 63.553 62.300 0.016 0.000 1.036 423 V CB -0.396 31.252 31.823 -0.292 0.000 0.654 423 V HN 0.404 nan 8.190 nan 0.000 0.451 424 W N 1.084 122.513 121.300 0.214 0.000 2.354 424 W HA -0.206 4.454 4.660 0.000 0.000 0.315 424 W C 2.544 179.322 176.519 0.430 0.000 1.206 424 W CA 2.125 59.672 57.345 0.337 0.000 1.290 424 W CB -0.628 29.006 29.460 0.291 0.000 1.152 424 W HN 0.333 nan 8.180 nan 0.000 0.489 425 S N 0.891 117.037 115.700 0.744 0.000 2.374 425 S HA -0.265 4.205 4.470 0.000 0.000 0.227 425 S C 1.579 176.492 174.600 0.521 0.000 1.037 425 S CA 1.784 60.376 58.200 0.655 0.000 1.024 425 S CB -1.164 62.379 63.200 0.571 0.000 0.861 425 S HN 0.336 nan 8.310 nan 0.000 0.456 426 F N 2.586 122.746 119.950 0.349 0.000 2.161 426 F HA -0.049 4.478 4.527 0.000 0.000 0.300 426 F C 2.282 178.159 175.800 0.128 0.000 1.089 426 F CA 1.198 59.355 58.000 0.261 0.000 1.282 426 F CB -0.982 38.234 39.000 0.360 0.000 1.010 426 F HN 0.218 nan 8.300 nan 0.000 0.485 427 G N 1.044 109.880 108.800 0.060 0.000 2.440 427 G HA2 -0.253 3.708 3.960 0.000 0.000 0.218 427 G HA3 -0.253 3.708 3.960 0.000 0.000 0.218 427 G C 1.645 176.591 174.900 0.076 0.000 1.154 427 G CA 1.164 46.099 45.100 -0.275 0.000 0.767 427 G HN 0.358 nan 8.290 nan 0.000 0.552 428 I N 0.636 121.399 120.570 0.322 0.000 2.252 428 I HA -0.047 4.123 4.170 0.000 0.000 0.245 428 I C 2.696 178.865 176.117 0.086 0.000 1.102 428 I CA 0.624 62.031 61.300 0.179 0.000 1.385 428 I CB -1.217 36.817 38.000 0.057 0.000 1.064 428 I HN 0.172 nan 8.210 nan 0.000 0.414 429 L N 0.590 121.892 121.223 0.132 0.000 2.042 429 L HA -0.230 4.110 4.340 0.000 0.000 0.210 429 L C 2.604 179.401 176.870 -0.121 0.000 1.076 429 L CA 1.390 56.269 54.840 0.065 0.000 0.749 429 L CB -0.168 41.910 42.059 0.030 0.000 0.893 429 L HN 0.164 nan 8.230 nan 0.000 0.432 430 L N -0.597 120.442 121.223 -0.307 0.000 2.127 430 L HA -0.236 4.104 4.340 0.000 0.000 0.211 430 L C 2.696 179.498 176.870 -0.114 0.000 1.089 430 L CA 1.849 56.521 54.840 -0.281 0.000 0.757 430 L CB -1.148 40.700 42.059 -0.352 0.000 0.899 430 L HN 0.522 nan 8.230 nan 0.000 0.434 431 T N -3.367 111.157 114.554 -0.049 0.000 2.857 431 T HA -0.163 4.187 4.350 0.000 0.000 0.266 431 T C 1.585 176.270 174.700 -0.026 0.000 1.048 431 T CA 1.081 63.170 62.100 -0.019 0.000 1.139 431 T CB -0.235 68.618 68.868 -0.024 0.000 0.874 431 T HN 0.380 nan 8.240 nan 0.000 0.455 432 E N 0.822 121.022 120.200 0.000 0.000 2.110 432 E HA -0.006 4.344 4.350 0.000 0.000 0.193 432 E C 2.159 178.754 176.600 -0.010 0.000 0.988 432 E CA 1.152 57.577 56.400 0.041 0.000 0.804 432 E CB -0.313 29.471 29.700 0.139 0.000 0.745 432 E HN 0.558 nan 8.360 nan 0.000 0.458 433 I N 0.340 120.878 120.570 -0.052 0.000 2.163 433 I HA -0.209 3.961 4.170 0.000 0.000 0.240 433 I C 2.438 178.446 176.117 -0.182 0.000 1.081 433 I CA 0.703 61.938 61.300 -0.108 0.000 1.353 433 I CB -0.106 37.831 38.000 -0.104 0.000 1.054 433 I HN 0.017 nan 8.210 nan 0.000 0.407 434 V N 0.786 120.629 119.914 -0.118 0.000 3.141 434 V HA -0.158 3.963 4.120 0.000 0.000 0.265 434 V C 2.003 178.064 176.094 -0.055 0.000 1.126 434 V CA 2.161 64.400 62.300 -0.101 0.000 1.141 434 V CB -0.585 31.212 31.823 -0.044 0.000 0.743 434 V HN 0.661 nan 8.190 nan 0.000 0.492 435 T N -4.122 110.412 114.554 -0.033 0.000 3.134 435 T HA 0.166 4.516 4.350 0.000 0.000 0.260 435 T C 0.581 175.356 174.700 0.125 0.000 1.027 435 T CA 0.038 62.166 62.100 0.047 0.000 0.913 435 T CB -0.350 68.531 68.868 0.022 0.000 1.046 435 T HN 0.585 nan 8.240 nan 0.000 0.553 436 H N 1.042 120.109 119.070 -0.005 0.000 2.756 436 H HA -0.186 4.370 4.556 0.000 0.000 0.315 436 H C 1.454 176.783 175.328 0.002 0.000 1.210 436 H CA 1.026 57.067 56.048 -0.011 0.000 1.150 436 H CB -1.730 28.012 29.762 -0.034 0.000 1.463 436 H HN 0.946 nan 8.280 nan 0.000 0.427 437 G N -0.000 108.844 108.800 0.075 0.000 2.157 437 G HA2 -0.330 3.631 3.960 0.000 0.000 0.248 437 G HA3 -0.330 3.631 3.960 0.000 0.000 0.248 437 G C 0.387 175.344 174.900 0.096 0.000 0.979 437 G CA 0.446 45.599 45.100 0.088 0.000 0.650 437 G HN 0.680 nan 8.290 nan 0.000 0.529 438 R N 0.046 120.591 120.500 0.076 0.000 2.694 438 R HA 0.483 4.823 4.340 0.000 0.000 0.268 438 R C 0.754 177.098 176.300 0.072 0.000 1.061 438 R CA -0.473 55.664 56.100 0.062 0.000 1.133 438 R CB 0.133 30.452 30.300 0.033 0.000 1.020 438 R HN 0.263 nan 8.270 nan 0.000 0.475 439 I N 5.807 126.421 120.570 0.073 0.000 2.556 439 I HA 0.108 4.278 4.170 0.000 0.000 0.284 439 I C -1.562 174.527 176.117 -0.046 0.000 1.114 439 I CA -1.818 59.526 61.300 0.073 0.000 1.418 439 I CB 1.039 39.102 38.000 0.105 0.000 1.394 439 I HN 0.548 nan 8.210 nan 0.000 0.552 440 P HA -0.080 nan 4.420 nan 0.000 0.268 440 P C -0.922 176.309 177.300 -0.115 0.000 1.208 440 P CA 0.130 63.035 63.100 -0.325 0.000 0.777 440 P CB 0.152 31.472 31.700 -0.634 0.000 0.875 441 Y N -2.126 118.065 120.300 -0.181 0.000 3.001 441 Y HA -0.156 4.394 4.550 0.000 0.000 0.187 441 Y C -1.742 174.106 175.900 -0.086 0.000 1.462 441 Y CA -0.332 57.688 58.100 -0.134 0.000 0.936 441 Y CB -2.859 35.513 38.460 -0.147 0.000 1.337 441 Y HN 0.397 nan 8.280 nan 0.000 0.428 442 P HA 0.163 nan 4.420 nan 0.000 0.260 442 P C 1.080 178.397 177.300 0.029 0.000 1.172 442 P CA 2.095 65.205 63.100 0.017 0.000 0.760 442 P CB 0.628 32.323 31.700 -0.009 0.000 0.773 443 G N 2.061 110.876 108.800 0.027 0.000 2.148 443 G HA2 -0.265 3.695 3.960 0.000 0.000 0.254 443 G HA3 -0.265 3.695 3.960 0.000 0.000 0.254 443 G C -0.065 174.848 174.900 0.023 0.000 0.981 443 G CA -0.075 45.037 45.100 0.021 0.000 0.670 443 G HN 0.478 nan 8.290 nan 0.000 0.528 444 M N 1.187 120.806 119.600 0.031 0.000 2.465 444 M HA 0.509 4.989 4.480 0.000 0.000 0.316 444 M C 0.662 176.960 176.300 -0.004 0.000 1.121 444 M CA -0.388 54.919 55.300 0.012 0.000 0.934 444 M CB 2.186 34.792 32.600 0.009 0.000 1.692 444 M HN 0.316 nan 8.290 nan 0.000 0.444 445 T N -2.030 112.513 114.554 -0.017 0.000 2.816 445 T HA 0.299 4.649 4.350 0.000 0.000 0.282 445 T C 0.870 175.537 174.700 -0.054 0.000 0.993 445 T CA -0.710 61.379 62.100 -0.019 0.000 0.994 445 T CB 0.671 69.531 68.868 -0.014 0.000 1.025 445 T HN 0.589 nan 8.240 nan 0.000 0.529 446 N N 1.518 120.192 118.700 -0.044 0.000 2.104 446 N HA -0.021 4.719 4.740 0.000 0.000 0.190 446 N C -0.964 174.491 175.510 -0.091 0.000 1.024 446 N CA 1.114 54.122 53.050 -0.070 0.000 0.853 446 N CB -1.752 36.719 38.487 -0.025 0.000 1.008 446 N HN 0.543 nan 8.380 nan 0.000 0.424 447 P HA -0.079 nan 4.420 nan 0.000 0.216 447 P C 1.164 178.420 177.300 -0.075 0.000 1.150 447 P CA 1.214 64.277 63.100 -0.062 0.000 0.837 447 P CB 0.045 31.721 31.700 -0.040 0.000 0.786 448 E N -0.813 119.344 120.200 -0.071 0.000 2.106 448 E HA -0.109 4.241 4.350 0.000 0.000 0.192 448 E C 1.955 178.486 176.600 -0.115 0.000 0.984 448 E CA 0.917 57.277 56.400 -0.067 0.000 0.806 448 E CB -0.530 29.143 29.700 -0.044 0.000 0.750 448 E HN 0.029 nan 8.360 nan 0.000 0.458 449 V N 1.383 121.174 119.914 -0.204 0.000 2.295 449 V HA -0.261 3.859 4.120 0.000 0.000 0.246 449 V C 2.230 178.162 176.094 -0.271 0.000 1.049 449 V CA 1.545 63.611 62.300 -0.390 0.000 1.024 449 V CB -0.343 31.090 31.823 -0.649 0.000 0.648 449 V HN 0.261 nan 8.190 nan 0.000 0.447 450 I N -0.293 120.157 120.570 -0.201 0.000 2.208 450 I HA -0.344 3.826 4.170 0.000 0.000 0.245 450 I C 2.651 178.697 176.117 -0.119 0.000 1.097 450 I CA 2.011 63.218 61.300 -0.154 0.000 1.363 450 I CB -0.374 37.549 38.000 -0.128 0.000 1.051 450 I HN 0.405 nan 8.210 nan 0.000 0.413 451 Q N 0.986 120.726 119.800 -0.100 0.000 2.046 451 Q HA -0.216 4.124 4.340 0.000 0.000 0.200 451 Q C 1.999 177.948 176.000 -0.086 0.000 0.975 451 Q CA 1.735 57.488 55.803 -0.082 0.000 0.836 451 Q CB -0.063 28.639 28.738 -0.061 0.000 0.896 451 Q HN 0.562 nan 8.270 nan 0.000 0.428 452 N N -0.096 118.573 118.700 -0.053 0.000 2.120 452 N HA -0.132 4.608 4.740 0.000 0.000 0.188 452 N C 2.014 177.519 175.510 -0.008 0.000 1.024 452 N CA 1.031 54.090 53.050 0.016 0.000 0.852 452 N CB -0.055 38.523 38.487 0.151 0.000 1.003 452 N HN 0.237 nan 8.380 nan 0.000 0.424 453 L N 1.519 122.729 121.223 -0.021 0.000 2.042 453 L HA -0.175 4.165 4.340 0.000 0.000 0.210 453 L C 1.978 178.838 176.870 -0.016 0.000 1.076 453 L CA 1.352 56.206 54.840 0.023 0.000 0.749 453 L CB -0.429 41.630 42.059 0.001 0.000 0.893 453 L HN 0.200 nan 8.230 nan 0.000 0.432 454 E N -0.154 120.004 120.200 -0.069 0.000 2.333 454 E HA -0.179 4.171 4.350 0.000 0.000 0.198 454 E C 2.076 178.616 176.600 -0.101 0.000 1.007 454 E CA 0.574 56.928 56.400 -0.077 0.000 0.845 454 E CB -0.001 29.648 29.700 -0.085 0.000 0.766 454 E HN 0.458 nan 8.360 nan 0.000 0.507 455 R N -0.640 119.756 120.500 -0.173 0.000 2.297 455 R HA 0.053 4.393 4.340 0.000 0.000 0.197 455 R C 1.235 177.395 176.300 -0.232 0.000 0.943 455 R CA 0.582 56.509 56.100 -0.288 0.000 1.038 455 R CB 0.527 30.457 30.300 -0.617 0.000 0.957 455 R HN 0.244 nan 8.270 nan 0.000 0.484 456 G N -0.202 108.544 108.800 -0.090 0.000 2.176 456 G HA2 -0.253 3.707 3.960 0.000 0.000 0.232 456 G HA3 -0.253 3.707 3.960 0.000 0.000 0.232 456 G C -0.201 174.806 174.900 0.179 0.000 0.986 456 G CA -0.348 44.776 45.100 0.040 0.000 0.643 456 G HN 0.130 nan 8.290 nan 0.000 0.522 457 Y N 0.567 120.904 120.300 0.062 0.000 2.298 457 Y HA 0.839 5.389 4.550 0.000 0.000 0.329 457 Y C 1.214 177.163 175.900 0.082 0.000 1.293 457 Y CA -1.097 57.046 58.100 0.072 0.000 1.388 457 Y CB 0.572 39.065 38.460 0.056 0.000 1.309 457 Y HN 0.103 nan 8.280 nan 0.000 0.544 458 R N 0.163 120.814 120.500 0.252 0.000 2.922 458 R HA 0.350 4.691 4.340 0.000 0.000 0.256 458 R C -0.649 175.694 176.300 0.071 0.000 1.138 458 R CA -1.505 54.653 56.100 0.097 0.000 0.995 458 R CB 1.227 31.593 30.300 0.109 0.000 1.226 458 R HN 0.770 nan 8.270 nan 0.000 0.481 459 M N 1.527 121.013 119.600 -0.190 0.000 2.248 459 M HA -0.015 4.465 4.480 0.000 0.000 0.343 459 M C -0.207 176.127 176.300 0.057 0.000 1.243 459 M CA 0.233 55.411 55.300 -0.204 0.000 1.025 459 M CB 0.483 32.633 32.600 -0.749 0.000 1.759 459 M HN 0.174 nan 8.290 nan 0.000 0.452 460 V N 6.591 126.507 119.914 0.002 0.000 2.788 460 V HA -0.041 4.079 4.120 0.000 0.000 0.307 460 V C 0.602 176.627 176.094 -0.115 0.000 1.069 460 V CA 0.224 62.499 62.300 -0.042 0.000 1.173 460 V CB 0.291 32.069 31.823 -0.075 0.000 0.925 460 V HN 0.809 nan 8.190 nan 0.000 0.492 461 R N 4.674 124.942 120.500 -0.386 0.000 2.486 461 R HA 0.091 4.431 4.340 0.000 0.000 0.303 461 R C -2.272 173.852 176.300 -0.293 0.000 0.958 461 R CA -0.905 54.781 56.100 -0.690 0.000 1.077 461 R CB -0.272 29.536 30.300 -0.821 0.000 0.921 461 R HN 0.522 nan 8.270 nan 0.000 0.406 462 P HA -0.022 nan 4.420 nan 0.000 0.272 462 P C -0.779 176.460 177.300 -0.102 0.000 1.223 462 P CA -0.156 62.884 63.100 -0.099 0.000 0.784 462 P CB 0.534 32.206 31.700 -0.047 0.000 0.923 463 D N 2.370 122.728 120.400 -0.071 0.000 2.488 463 D HA -0.057 4.583 4.640 0.000 0.000 0.238 463 D C 0.825 177.099 176.300 -0.044 0.000 1.138 463 D CA 0.709 54.674 54.000 -0.058 0.000 0.873 463 D CB -0.193 40.584 40.800 -0.038 0.000 1.183 463 D HN 0.370 nan 8.370 nan 0.000 0.458 464 N N -0.416 118.257 118.700 -0.046 0.000 2.713 464 N HA -0.225 4.515 4.740 0.000 0.000 0.251 464 N C -0.110 175.381 175.510 -0.032 0.000 1.117 464 N CA 0.470 53.501 53.050 -0.032 0.000 0.770 464 N CB -1.765 36.717 38.487 -0.009 0.000 1.137 464 N HN 0.440 nan 8.380 nan 0.000 0.566 465 C N 2.214 121.483 119.300 -0.051 0.000 2.499 465 C HA 0.351 4.811 4.460 0.000 0.000 0.386 465 C C -1.662 173.303 174.990 -0.042 0.000 1.293 465 C CA -1.366 57.629 59.018 -0.037 0.000 1.884 465 C CB -0.315 27.403 27.740 -0.035 0.000 2.509 465 C HN 0.170 nan 8.230 nan 0.000 0.566 466 P HA 0.123 nan 4.420 nan 0.000 0.268 466 P C 0.512 177.792 177.300 -0.034 0.000 1.204 466 P CA 0.375 63.439 63.100 -0.060 0.000 0.768 466 P CB 0.578 32.218 31.700 -0.100 0.000 0.842 467 E N 2.621 122.801 120.200 -0.033 0.000 2.118 467 E HA -0.242 4.108 4.350 0.000 0.000 0.195 467 E C 1.219 177.835 176.600 0.028 0.000 0.992 467 E CA 1.744 58.161 56.400 0.029 0.000 0.804 467 E CB -0.280 29.425 29.700 0.009 0.000 0.741 467 E HN 0.504 nan 8.360 nan 0.000 0.458 468 E N -0.472 119.671 120.200 -0.094 0.000 2.085 468 E HA -0.191 4.159 4.350 0.000 0.000 0.194 468 E C 2.022 178.620 176.600 -0.003 0.000 0.994 468 E CA 1.141 57.449 56.400 -0.153 0.000 0.801 468 E CB -0.196 29.158 29.700 -0.577 0.000 0.743 468 E HN 0.223 nan 8.360 nan 0.000 0.453 469 L N 0.024 121.233 121.223 -0.024 0.000 2.072 469 L HA -0.149 4.192 4.340 0.000 0.000 0.205 469 L C 2.230 179.146 176.870 0.076 0.000 1.079 469 L CA 1.505 56.426 54.840 0.134 0.000 0.752 469 L CB -0.470 41.636 42.059 0.077 0.000 0.906 469 L HN 0.106 nan 8.230 nan 0.000 0.436 470 Y N -0.046 120.221 120.300 -0.055 0.000 2.181 470 Y HA -0.255 4.295 4.550 0.000 0.000 0.288 470 Y C 2.490 178.327 175.900 -0.104 0.000 1.146 470 Y CA 1.848 59.899 58.100 -0.081 0.000 1.164 470 Y CB -0.233 38.203 38.460 -0.040 0.000 0.982 470 Y HN 0.292 nan 8.280 nan 0.000 0.515 471 Q N -0.303 119.449 119.800 -0.080 0.000 2.226 471 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 471 Q C 2.315 178.215 176.000 -0.166 0.000 0.975 471 Q CA 1.183 56.896 55.803 -0.149 0.000 0.866 471 Q CB -0.623 28.110 28.738 -0.007 0.000 0.915 471 Q HN 0.519 nan 8.270 nan 0.000 0.440 472 L N -0.044 121.131 121.223 -0.080 0.000 2.109 472 L HA -0.076 4.264 4.340 0.000 0.000 0.207 472 L C 2.095 178.766 176.870 -0.332 0.000 1.086 472 L CA 1.377 56.165 54.840 -0.086 0.000 0.760 472 L CB -0.313 41.780 42.059 0.057 0.000 0.910 472 L HN 0.142 nan 8.230 nan 0.000 0.437 473 M N -1.345 117.934 119.600 -0.535 0.000 2.159 473 M HA -0.158 4.322 4.480 0.000 0.000 0.263 473 M C 2.151 177.549 176.300 -1.504 0.000 1.063 473 M CA 1.257 55.893 55.300 -1.106 0.000 1.110 473 M CB -0.446 31.403 32.600 -1.251 0.000 1.374 473 M HN 0.088 nan 8.290 nan 0.000 0.411 474 R N 0.848 120.754 120.500 -0.989 0.000 2.120 474 R HA -0.034 4.306 4.340 0.000 0.000 0.234 474 R C 2.079 178.143 176.300 -0.394 0.000 1.123 474 R CA 1.235 56.988 56.100 -0.579 0.000 0.975 474 R CB -1.135 28.933 30.300 -0.387 0.000 0.866 474 R HN 0.471 nan 8.270 nan 0.000 0.446 475 L N -0.222 120.786 121.223 -0.358 0.000 2.083 475 L HA -0.177 4.163 4.340 0.000 0.000 0.209 475 L C 2.478 179.195 176.870 -0.255 0.000 1.083 475 L CA 1.039 55.742 54.840 -0.228 0.000 0.752 475 L CB -0.601 41.359 42.059 -0.166 0.000 0.899 475 L HN 0.174 nan 8.230 nan 0.000 0.433 476 C N -1.103 117.938 119.300 -0.431 0.000 2.432 476 C HA -0.124 4.336 4.460 0.000 0.000 0.282 476 C C 1.784 176.585 174.990 -0.315 0.000 1.388 476 C CA -0.080 58.705 59.018 -0.389 0.000 1.777 476 C CB -0.984 26.442 27.740 -0.522 0.000 1.882 476 C HN 0.643 nan 8.230 nan 0.000 0.520 477 W N 1.507 122.567 121.300 -0.400 0.000 3.194 477 W HA 0.311 4.971 4.660 0.000 0.000 0.408 477 W C 0.536 176.997 176.519 -0.097 0.000 1.072 477 W CA -1.166 55.773 57.345 -0.676 0.000 1.953 477 W CB -0.968 27.912 29.460 -0.966 0.000 1.091 477 W HN 0.339 nan 8.180 nan 0.000 0.699 478 K N 1.061 121.560 120.400 0.165 0.000 2.448 478 K HA -0.058 4.262 4.320 0.000 0.000 0.278 478 K C 1.311 178.083 176.600 0.287 0.000 1.009 478 K CA 0.134 56.525 56.287 0.172 0.000 0.995 478 K CB 1.253 33.794 32.500 0.069 0.000 0.917 478 K HN -0.155 nan 8.250 nan 0.000 0.481 479 E N 3.391 123.729 120.200 0.230 0.000 2.049 479 E HA -0.203 4.147 4.350 0.000 0.000 0.198 479 E C -0.222 176.467 176.600 0.148 0.000 1.007 479 E CA 1.665 58.187 56.400 0.203 0.000 0.809 479 E CB 0.242 30.018 29.700 0.127 0.000 0.749 479 E HN 0.349 nan 8.360 nan 0.000 0.450 480 R N 0.369 120.933 120.500 0.105 0.000 2.298 480 R HA 0.125 4.465 4.340 0.000 0.000 0.310 480 R C -1.856 174.494 176.300 0.083 0.000 1.068 480 R CA -1.308 54.837 56.100 0.075 0.000 0.957 480 R CB 0.530 30.857 30.300 0.045 0.000 1.003 480 R HN 0.154 nan 8.270 nan 0.000 0.454 481 P HA -0.271 nan 4.420 nan 0.000 0.215 481 P C 1.055 178.382 177.300 0.045 0.000 1.157 481 P CA 1.316 64.463 63.100 0.077 0.000 0.874 481 P CB 0.157 31.890 31.700 0.056 0.000 0.790 482 E N -0.471 119.745 120.200 0.026 0.000 2.333 482 E HA -0.206 4.144 4.350 0.000 0.000 0.198 482 E C 0.744 177.335 176.600 -0.015 0.000 1.007 482 E CA 1.323 57.725 56.400 0.003 0.000 0.845 482 E CB -0.971 28.729 29.700 0.000 0.000 0.766 482 E HN 0.277 nan 8.360 nan 0.000 0.507 483 D N 0.894 121.291 120.400 -0.006 0.000 2.333 483 D HA 0.041 4.682 4.640 0.000 0.000 0.208 483 D C 0.394 176.659 176.300 -0.058 0.000 0.984 483 D CA 0.199 54.181 54.000 -0.030 0.000 0.873 483 D CB 0.044 40.839 40.800 -0.008 0.000 0.935 483 D HN 0.161 nan 8.370 nan 0.000 0.521 484 R N 1.860 122.340 120.500 -0.034 0.000 2.543 484 R HA 0.193 4.533 4.340 0.000 0.000 0.277 484 R C -2.080 174.138 176.300 -0.136 0.000 1.074 484 R CA -1.107 54.952 56.100 -0.067 0.000 1.076 484 R CB 0.096 30.395 30.300 -0.002 0.000 0.993 484 R HN 0.072 nan 8.270 nan 0.000 0.459 485 P HA -0.012 nan 4.420 nan 0.000 0.273 485 P C -0.314 176.858 177.300 -0.213 0.000 1.250 485 P CA -0.300 62.655 63.100 -0.241 0.000 0.793 485 P CB 0.516 32.071 31.700 -0.241 0.000 1.011 486 T N -2.552 111.922 114.554 -0.133 0.000 2.849 486 T HA 0.252 4.602 4.350 0.000 0.000 0.284 486 T C 1.049 175.660 174.700 -0.148 0.000 1.004 486 T CA -0.247 61.787 62.100 -0.110 0.000 1.021 486 T CB -0.046 68.823 68.868 0.003 0.000 1.013 486 T HN 0.113 nan 8.240 nan 0.000 0.527 487 F N 0.203 120.117 119.950 -0.060 0.000 2.234 487 F HA 0.073 4.600 4.527 0.000 0.000 0.299 487 F C 2.313 178.043 175.800 -0.116 0.000 1.087 487 F CA 1.155 59.065 58.000 -0.150 0.000 1.340 487 F CB -0.576 38.316 39.000 -0.179 0.000 1.031 487 F HN 0.668 nan 8.300 nan 0.000 0.500 488 D N -1.088 119.380 120.400 0.114 0.000 2.117 488 D HA -0.259 4.381 4.640 0.000 0.000 0.197 488 D C 2.134 178.447 176.300 0.022 0.000 0.987 488 D CA 1.123 55.158 54.000 0.058 0.000 0.829 488 D CB -0.310 40.525 40.800 0.059 0.000 0.961 488 D HN 0.327 nan 8.370 nan 0.000 0.460 489 Y N 0.793 121.054 120.300 -0.065 0.000 2.097 489 Y HA -0.168 4.382 4.550 0.000 0.000 0.282 489 Y C 2.035 177.865 175.900 -0.118 0.000 1.152 489 Y CA 1.578 59.625 58.100 -0.089 0.000 1.136 489 Y CB -0.437 37.962 38.460 -0.102 0.000 0.975 489 Y HN -0.010 nan 8.280 nan 0.000 0.498 490 L N 0.216 121.397 121.223 -0.070 0.000 2.013 490 L HA -0.289 4.052 4.340 0.000 0.000 0.212 490 L C 2.829 179.588 176.870 -0.186 0.000 1.073 490 L CA 2.003 56.756 54.840 -0.146 0.000 0.753 490 L CB -0.687 41.280 42.059 -0.154 0.000 0.890 490 L HN 0.210 nan 8.230 nan 0.000 0.432 491 R N -0.387 120.037 120.500 -0.126 0.000 2.083 491 R HA -0.208 4.132 4.340 0.000 0.000 0.237 491 R C 2.523 178.744 176.300 -0.132 0.000 1.137 491 R CA 1.978 58.024 56.100 -0.090 0.000 0.951 491 R CB -0.331 29.942 30.300 -0.044 0.000 0.851 491 R HN 0.249 nan 8.270 nan 0.000 0.434 492 S N -0.330 115.257 115.700 -0.188 0.000 2.368 492 S HA -0.083 4.387 4.470 0.000 0.000 0.225 492 S C 1.947 176.358 174.600 -0.314 0.000 1.030 492 S CA 1.408 59.481 58.200 -0.212 0.000 0.999 492 S CB -0.130 62.935 63.200 -0.225 0.000 0.844 492 S HN 0.266 nan 8.310 nan 0.000 0.459 493 V N 1.903 121.506 119.914 -0.519 0.000 2.358 493 V HA -0.095 4.025 4.120 0.000 0.000 0.246 493 V C 2.386 178.033 176.094 -0.746 0.000 1.047 493 V CA 1.651 63.538 62.300 -0.689 0.000 1.035 493 V CB -0.663 30.637 31.823 -0.872 0.000 0.658 493 V HN 0.448 nan 8.190 nan 0.000 0.452 494 L N -0.340 120.588 121.223 -0.491 0.000 2.083 494 L HA -0.205 4.135 4.340 0.000 0.000 0.209 494 L C 2.562 179.423 176.870 -0.015 0.000 1.083 494 L CA 1.657 56.349 54.840 -0.246 0.000 0.752 494 L CB -0.535 41.494 42.059 -0.050 0.000 0.899 494 L HN 0.386 nan 8.230 nan 0.000 0.433 495 E N -0.236 119.958 120.200 -0.010 0.000 2.110 495 E HA -0.220 4.130 4.350 0.000 0.000 0.193 495 E C 1.703 178.384 176.600 0.135 0.000 0.988 495 E CA 1.188 57.672 56.400 0.139 0.000 0.804 495 E CB -0.006 29.743 29.700 0.082 0.000 0.745 495 E HN 0.444 nan 8.360 nan 0.000 0.458 496 D N 0.012 120.425 120.400 0.023 0.000 2.117 496 D HA -0.132 4.508 4.640 0.000 0.000 0.197 496 D C 1.660 178.107 176.300 0.246 0.000 0.987 496 D CA 0.776 54.818 54.000 0.071 0.000 0.829 496 D CB -0.155 40.649 40.800 0.007 0.000 0.961 496 D HN 0.086 nan 8.370 nan 0.000 0.460 497 F N 0.384 120.365 119.950 0.053 0.000 2.126 497 F HA -0.127 4.400 4.527 0.000 0.000 0.299 497 F C 2.216 178.090 175.800 0.124 0.000 1.096 497 F CA 0.228 58.267 58.000 0.066 0.000 1.255 497 F CB -1.314 37.724 39.000 0.063 0.000 0.997 497 F HN -0.039 nan 8.300 nan 0.000 0.479 498 F N 1.831 121.901 119.950 0.201 0.000 2.102 498 F HA -0.190 4.337 4.527 0.000 0.000 0.298 498 F C 2.572 178.417 175.800 0.075 0.000 1.105 498 F CA 2.150 60.215 58.000 0.109 0.000 1.239 498 F CB -1.261 37.787 39.000 0.079 0.000 0.991 498 F HN 0.003 nan 8.300 nan 0.000 0.474 499 T N -1.555 112.893 114.554 -0.176 0.000 3.098 499 T HA 0.149 4.499 4.350 0.000 0.000 0.266 499 T C 1.779 176.389 174.700 -0.151 0.000 1.145 499 T CA 0.746 62.652 62.100 -0.322 0.000 1.092 499 T CB -0.701 68.052 68.868 -0.192 0.000 0.908 499 T HN 0.325 nan 8.240 nan 0.000 0.526 500 A N 1.726 124.523 122.820 -0.039 0.000 1.963 500 A HA 0.323 4.643 4.320 0.000 0.000 0.207 500 A C 1.749 179.324 177.584 -0.015 0.000 1.243 500 A CA 0.700 52.730 52.037 -0.012 0.000 0.728 500 A CB -0.561 18.459 19.000 0.034 0.000 0.895 500 A HN 0.638 nan 8.150 nan 0.000 0.467 501 T N 0.000 114.565 114.554 0.018 0.000 3.816 501 T HA 0.000 4.350 4.350 0.000 0.000 0.228 501 T CA 0.000 62.118 62.100 0.030 0.000 1.349 501 T CB 0.000 68.911 68.868 0.072 0.000 0.612 501 T HN 0.000 nan 8.240 nan 0.000 0.658