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 3ad6_1_A DATA FIRST_RESID 230 DATA SEQUENCE QKPWWEDEWE VPRETLKLVE RLGAGQFGEV WMGYYNGHTK VAVKSLKQGS DATA SEQUENCE MSPDAFLAEA NLMKQLQHQR LVRLYAVVTQ EPIYIITEYM ENGSLVDFLK DATA SEQUENCE TPSGIKLTIN KLLDMAAQIA EGMAFIEERN YIHRDLRAAN ILVSDTLSCK DATA SEQUENCE IADFGLARLI EDNEXTAREG AKFPIKWTAP EAINYGTFTI KSDVWSFGIL DATA SEQUENCE LTEIVTHGRI PYPGMTNPEV IQNLERGYRM VRPDNCPEEL YQLMRLCWKE DATA SEQUENCE RPEDRPTFDY LRSVLEDFFT ATE 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 230 Q HA 0.000 nan 4.340 nan 0.000 0.214 230 Q C 0.000 175.960 176.000 -0.067 0.000 1.003 230 Q CA 0.000 55.781 55.803 -0.037 0.000 1.022 230 Q CB 0.000 nan 28.738 nan 0.000 1.108 231 K N 1.774 122.132 120.400 -0.070 0.000 2.237 231 K HA 0.562 4.877 4.320 -0.009 0.000 0.270 231 K C -2.090 174.356 176.600 -0.257 0.000 1.015 231 K CA -1.167 55.032 56.287 -0.147 0.000 0.949 231 K CB 1.033 33.473 32.500 -0.099 0.000 0.976 231 K HN 0.638 nan 8.250 nan 0.000 0.472 232 P HA -0.054 nan 4.420 nan 0.000 0.274 232 P C 0.738 177.591 177.300 -0.746 0.000 1.246 232 P CA -0.411 62.195 63.100 -0.823 0.000 0.795 232 P CB 0.319 30.963 31.700 -1.760 0.000 1.006 233 W N 1.514 122.539 121.300 -0.459 0.000 2.331 233 W HA -0.176 4.478 4.660 -0.010 0.000 0.291 233 W C 1.334 177.824 176.519 -0.048 0.000 1.214 233 W CA 0.963 58.225 57.345 -0.139 0.000 1.228 233 W CB -1.696 27.780 29.460 0.027 0.000 1.135 233 W HN 0.489 nan 8.180 nan 0.000 0.537 234 W N 1.544 122.406 121.300 -0.730 0.000 2.800 234 W HA 0.193 4.848 4.660 -0.009 0.000 0.249 234 W C 1.297 177.677 176.519 -0.231 0.000 1.294 234 W CA 1.312 58.257 57.345 -0.665 0.000 1.402 234 W CB -1.122 27.695 29.460 -1.070 0.000 1.126 234 W HN -0.071 nan 8.180 nan 0.000 0.652 235 E N 0.077 120.032 120.200 -0.409 0.000 2.526 235 E HA -0.042 4.303 4.350 -0.009 0.000 0.208 235 E C -0.148 176.397 176.600 -0.092 0.000 0.997 235 E CA -0.185 56.108 56.400 -0.177 0.000 0.961 235 E CB 0.034 29.602 29.700 -0.220 0.000 1.030 235 E HN -0.035 nan 8.360 nan 0.000 0.483 236 D N 2.210 122.577 120.400 -0.055 0.000 2.346 236 D HA -0.062 4.572 4.640 -0.009 0.000 0.260 236 D C 1.204 177.554 176.300 0.083 0.000 1.252 236 D CA 0.112 54.154 54.000 0.070 0.000 0.895 236 D CB 0.842 41.728 40.800 0.144 0.000 1.097 236 D HN 0.053 nan 8.370 nan 0.000 0.489 237 E N 3.800 123.989 120.200 -0.017 0.000 2.333 237 E HA -0.192 4.153 4.350 -0.009 0.000 0.198 237 E C 1.326 177.756 176.600 -0.282 0.000 1.007 237 E CA 0.747 57.017 56.400 -0.216 0.000 0.845 237 E CB -0.251 29.188 29.700 -0.435 0.000 0.766 237 E HN 0.681 nan 8.360 nan 0.000 0.507 238 W N 1.574 122.867 121.300 -0.011 0.000 2.737 238 W HA 0.130 4.785 4.660 -0.008 0.000 0.262 238 W C 0.601 177.147 176.519 0.045 0.000 1.282 238 W CA -0.248 57.091 57.345 -0.009 0.000 1.386 238 W CB -0.038 29.414 29.460 -0.013 0.000 1.099 238 W HN 0.094 nan 8.180 nan 0.000 0.621 239 E N 1.763 122.129 120.200 0.276 0.000 2.417 239 E HA 0.124 4.469 4.350 -0.009 0.000 0.261 239 E C -0.268 176.462 176.600 0.217 0.000 1.000 239 E CA 0.214 56.765 56.400 0.252 0.000 0.919 239 E CB 0.693 30.579 29.700 0.311 0.000 0.955 239 E HN -0.092 nan 8.360 nan 0.000 0.455 240 V N 2.360 122.405 119.914 0.220 0.000 2.864 240 V HA 0.730 4.845 4.120 -0.009 0.000 0.314 240 V C -2.477 173.735 176.094 0.196 0.000 1.073 240 V CA -2.718 59.727 62.300 0.242 0.000 0.956 240 V CB 1.626 33.655 31.823 0.344 0.000 1.023 240 V HN 0.590 nan 8.190 nan 0.000 0.435 241 P HA 0.278 nan 4.420 nan 0.000 0.268 241 P C 0.622 177.983 177.300 0.101 0.000 1.204 241 P CA -0.113 63.050 63.100 0.104 0.000 0.768 241 P CB 0.549 32.305 31.700 0.094 0.000 0.842 242 R N 2.325 122.847 120.500 0.036 0.000 2.170 242 R HA -0.238 4.097 4.340 -0.009 0.000 0.242 242 R C 1.051 177.390 176.300 0.066 0.000 1.145 242 R CA 1.704 57.829 56.100 0.043 0.000 0.984 242 R CB -0.062 30.197 30.300 -0.068 0.000 0.869 242 R HN 0.451 nan 8.270 nan 0.000 0.455 243 E N -0.807 119.413 120.200 0.034 0.000 2.265 243 E HA -0.119 4.225 4.350 -0.009 0.000 0.196 243 E C 1.714 178.312 176.600 -0.004 0.000 0.996 243 E CA 1.688 58.094 56.400 0.010 0.000 0.832 243 E CB -0.090 29.609 29.700 -0.002 0.000 0.756 243 E HN 0.523 nan 8.360 nan 0.000 0.491 244 T N -1.909 112.654 114.554 0.015 0.000 3.118 244 T HA 0.059 4.403 4.350 -0.009 0.000 0.260 244 T C 0.612 175.267 174.700 -0.075 0.000 1.139 244 T CA 0.229 62.270 62.100 -0.099 0.000 1.085 244 T CB -0.090 68.728 68.868 -0.083 0.000 0.934 244 T HN -0.060 nan 8.240 nan 0.000 0.518 245 L N 0.846 122.100 121.223 0.053 0.000 2.329 245 L HA 0.585 4.919 4.340 -0.009 0.000 0.279 245 L C -0.204 176.676 176.870 0.016 0.000 1.014 245 L CA -1.018 53.867 54.840 0.076 0.000 0.814 245 L CB 2.147 44.294 42.059 0.147 0.000 1.257 245 L HN -0.028 nan 8.230 nan 0.000 0.424 246 K N 3.165 123.567 120.400 0.004 0.000 2.450 246 K HA 0.460 4.775 4.320 -0.009 0.000 0.257 246 K C -1.479 175.091 176.600 -0.050 0.000 0.953 246 K CA -0.816 55.458 56.287 -0.022 0.000 0.844 246 K CB 1.325 33.831 32.500 0.010 0.000 1.103 246 K HN 0.336 nan 8.250 nan 0.000 0.429 247 L N 4.925 126.043 121.223 -0.175 0.000 2.313 247 L HA 0.129 4.463 4.340 -0.009 0.000 0.282 247 L C 0.787 177.638 176.870 -0.032 0.000 1.092 247 L CA 0.285 54.968 54.840 -0.263 0.000 0.831 247 L CB 1.317 42.843 42.059 -0.889 0.000 1.159 247 L HN 0.564 nan 8.230 nan 0.000 0.442 248 V N 1.361 121.389 119.914 0.190 0.000 2.743 248 V HA 0.209 4.323 4.120 -0.009 0.000 0.237 248 V C 0.526 176.820 176.094 0.334 0.000 1.113 248 V CA 0.204 62.641 62.300 0.228 0.000 1.141 248 V CB 0.267 32.203 31.823 0.189 0.000 0.873 248 V HN 0.770 nan 8.190 nan 0.000 0.486 249 E N 0.807 121.200 120.200 0.323 0.000 2.224 249 E HA 0.358 4.703 4.350 -0.009 0.000 0.265 249 E C -0.663 175.888 176.600 -0.082 0.000 0.878 249 E CA -0.691 55.792 56.400 0.139 0.000 0.759 249 E CB 1.849 31.583 29.700 0.056 0.000 1.164 249 E HN 0.195 nan 8.360 nan 0.000 0.414 250 R N 5.033 125.154 120.500 -0.631 0.000 2.267 250 R HA 0.175 4.510 4.340 -0.009 0.000 0.319 250 R C 0.713 176.705 176.300 -0.512 0.000 1.067 250 R CA 0.050 55.448 56.100 -1.171 0.000 0.936 250 R CB 0.445 29.818 30.300 -1.545 0.000 1.006 250 R HN 0.644 nan 8.270 nan 0.000 0.452 251 L N 2.932 123.940 121.223 -0.357 0.000 2.354 251 L HA 0.326 4.661 4.340 -0.009 0.000 0.212 251 L C 1.096 177.872 176.870 -0.157 0.000 1.091 251 L CA 0.332 55.073 54.840 -0.166 0.000 0.828 251 L CB 0.345 42.370 42.059 -0.057 0.000 0.973 251 L HN 0.772 nan 8.230 nan 0.000 0.461 252 G N -0.621 108.057 108.800 -0.202 0.000 2.646 252 G HA2 0.686 4.640 3.960 -0.009 0.000 0.291 252 G HA3 0.686 4.640 3.960 -0.009 0.000 0.291 252 G C -2.104 172.713 174.900 -0.138 0.000 1.445 252 G CA 0.087 45.105 45.100 -0.137 0.000 0.814 252 G HN 0.022 nan 8.290 nan 0.000 0.495 253 A N -0.868 121.900 122.820 -0.087 0.000 2.515 253 A HA 1.044 5.359 4.320 -0.009 0.000 0.298 253 A C 0.058 177.623 177.584 -0.032 0.000 1.059 253 A CA 0.081 52.088 52.037 -0.050 0.000 0.698 253 A CB 1.958 20.922 19.000 -0.061 0.000 1.289 253 A HN 2.289 nan 8.150 nan 0.000 0.404 254 G N -0.889 107.899 108.800 -0.021 0.000 2.606 254 G HA2 0.434 4.388 3.960 -0.009 0.000 0.300 254 G HA3 0.434 4.388 3.960 -0.009 0.000 0.300 254 G C 0.270 175.091 174.900 -0.132 0.000 1.360 254 G CA 0.230 45.296 45.100 -0.056 0.000 0.783 254 G HN 0.754 nan 8.290 nan 0.000 0.484 255 Q N -1.295 118.324 119.800 -0.301 0.000 2.133 255 Q HA -0.136 4.198 4.340 -0.009 0.000 0.208 255 Q C 1.326 176.967 176.000 -0.598 0.000 0.991 255 Q CA 2.180 57.637 55.803 -0.577 0.000 0.867 255 Q CB -0.194 27.921 28.738 -1.039 0.000 0.911 255 Q HN 0.466 nan 8.270 nan 0.000 0.417 256 F N -1.334 118.641 119.950 0.041 0.000 2.664 256 F HA 0.421 4.942 4.527 -0.009 0.000 0.303 256 F C 0.946 176.776 175.800 0.049 0.000 1.092 256 F CA 0.401 58.430 58.000 0.049 0.000 1.305 256 F CB 1.032 40.086 39.000 0.090 0.000 1.054 256 F HN 0.163 nan 8.300 nan 0.000 0.565 257 G N -0.023 108.865 108.800 0.147 0.000 2.302 257 G HA2 0.145 4.100 3.960 -0.009 0.000 0.264 257 G HA3 0.145 4.100 3.960 -0.009 0.000 0.264 257 G C -1.434 173.550 174.900 0.140 0.000 1.335 257 G CA -1.031 44.152 45.100 0.139 0.000 0.982 257 G HN 0.056 nan 8.290 nan 0.000 0.473 258 E N -1.572 118.742 120.200 0.191 0.000 2.336 258 E HA 0.652 4.996 4.350 -0.009 0.000 0.267 258 E C -1.186 175.539 176.600 0.208 0.000 0.906 258 E CA -0.922 55.577 56.400 0.165 0.000 0.781 258 E CB 3.086 32.946 29.700 0.266 0.000 1.261 258 E HN 0.409 nan 8.360 nan 0.000 0.436 259 V N 1.702 121.653 119.914 0.063 0.000 2.531 259 V HA 0.419 4.533 4.120 -0.009 0.000 0.301 259 V C -1.345 174.738 176.094 -0.018 0.000 1.034 259 V CA -0.774 61.588 62.300 0.104 0.000 0.865 259 V CB 0.811 32.669 31.823 0.058 0.000 0.995 259 V HN 0.596 nan 8.190 nan 0.000 0.424 260 W N 3.979 125.266 121.300 -0.021 0.000 2.761 260 W HA 0.669 5.324 4.660 -0.009 0.000 0.340 260 W C 0.029 176.535 176.519 -0.021 0.000 1.072 260 W CA -0.791 56.534 57.345 -0.033 0.000 1.215 260 W CB 1.747 31.156 29.460 -0.085 0.000 1.420 260 W HN 0.316 nan 8.180 nan 0.000 0.519 261 M N 2.859 122.583 119.600 0.207 0.000 2.216 261 M HA 0.628 5.102 4.480 -0.009 0.000 0.356 261 M C -0.083 176.184 176.300 -0.055 0.000 1.205 261 M CA 0.620 55.934 55.300 0.023 0.000 1.122 261 M CB 0.294 32.853 32.600 -0.069 0.000 1.571 261 M HN 0.688 nan 8.290 nan 0.000 0.464 262 G N 3.706 112.346 108.800 -0.267 0.000 2.706 262 G HA2 0.593 4.547 3.960 -0.009 0.000 0.307 262 G HA3 0.593 4.547 3.960 -0.009 0.000 0.307 262 G C -2.391 172.191 174.900 -0.530 0.000 1.307 262 G CA -0.452 44.489 45.100 -0.265 0.000 0.790 262 G HN 0.613 nan 8.290 nan 0.000 0.503 263 Y N -0.830 119.415 120.300 -0.092 0.000 2.425 263 Y HA 0.541 5.086 4.550 -0.009 0.000 0.344 263 Y C -0.952 174.930 175.900 -0.030 0.000 0.969 263 Y CA -0.697 57.355 58.100 -0.080 0.000 1.052 263 Y CB 2.444 40.846 38.460 -0.096 0.000 1.215 263 Y HN 0.626 nan 8.280 nan 0.000 0.451 264 Y N 3.536 123.842 120.300 0.009 0.000 2.326 264 Y HA 0.279 4.824 4.550 -0.009 0.000 0.337 264 Y C 0.493 176.448 175.900 0.091 0.000 1.023 264 Y CA -0.806 57.310 58.100 0.027 0.000 1.143 264 Y CB 0.568 39.004 38.460 -0.039 0.000 1.183 264 Y HN 0.851 nan 8.280 nan 0.000 0.485 265 N N 4.570 122.915 118.700 -0.592 0.000 2.716 265 N HA -0.289 4.446 4.740 -0.009 0.000 0.250 265 N C 0.891 176.285 175.510 -0.194 0.000 1.033 265 N CA 0.521 53.320 53.050 -0.418 0.000 0.727 265 N CB -0.987 37.227 38.487 -0.455 0.000 0.950 265 N HN 1.234 nan 8.380 nan 0.000 0.541 266 G N -1.031 107.645 108.800 -0.207 0.000 2.458 266 G HA2 -0.389 3.565 3.960 -0.009 0.000 0.237 266 G HA3 -0.389 3.565 3.960 -0.009 0.000 0.237 266 G C 0.450 175.035 174.900 -0.525 0.000 1.113 266 G CA 0.959 45.809 45.100 -0.417 0.000 0.655 266 G HN 0.671 nan 8.290 nan 0.000 0.513 267 H N -0.239 118.843 119.070 0.021 0.000 3.017 267 H HA 0.342 4.892 4.556 -0.009 0.000 0.255 267 H C 0.439 175.918 175.328 0.252 0.000 0.990 267 H CA 0.740 56.821 56.048 0.055 0.000 1.205 267 H CB 0.954 30.739 29.762 0.039 0.000 1.460 267 H HN 0.305 nan 8.280 nan 0.000 0.478 268 T N 1.694 116.485 114.554 0.394 0.000 2.753 268 T HA 0.161 4.505 4.350 -0.009 0.000 0.297 268 T C -0.062 174.700 174.700 0.104 0.000 0.981 268 T CA -0.634 61.637 62.100 0.285 0.000 0.956 268 T CB 1.187 70.237 68.868 0.304 0.000 0.936 268 T HN 0.123 nan 8.240 nan 0.000 0.463 269 K N 3.375 123.750 120.400 -0.041 0.000 2.416 269 K HA 0.335 4.650 4.320 -0.009 0.000 0.283 269 K C -0.089 176.307 176.600 -0.340 0.000 1.037 269 K CA -0.226 55.777 56.287 -0.473 0.000 0.995 269 K CB 0.116 32.341 32.500 -0.460 0.000 0.938 269 K HN 0.513 nan 8.250 nan 0.000 0.475 270 V N 0.348 120.008 119.914 -0.423 0.000 3.078 270 V HA 0.828 4.943 4.120 -0.009 0.000 0.311 270 V C -0.853 175.199 176.094 -0.071 0.000 1.138 270 V CA -1.218 60.947 62.300 -0.226 0.000 1.007 270 V CB 1.736 33.331 31.823 -0.381 0.000 1.045 270 V HN 0.753 nan 8.190 nan 0.000 0.432 271 A N 2.153 125.046 122.820 0.122 0.000 2.301 271 A HA 0.854 5.168 4.320 -0.009 0.000 0.312 271 A C -0.495 177.129 177.584 0.067 0.000 1.182 271 A CA -0.635 51.499 52.037 0.162 0.000 0.826 271 A CB 1.290 20.401 19.000 0.184 0.000 1.134 271 A HN 1.477 nan 8.150 nan 0.000 0.501 272 V N 2.964 122.917 119.914 0.066 0.000 2.407 272 V HA 0.362 4.477 4.120 -0.009 0.000 0.291 272 V C -0.017 176.121 176.094 0.073 0.000 1.018 272 V CA -0.594 61.701 62.300 -0.007 0.000 0.842 272 V CB 1.387 33.084 31.823 -0.210 0.000 0.996 272 V HN 0.936 nan 8.190 nan 0.000 0.426 273 K N 3.796 124.277 120.400 0.135 0.000 2.240 273 K HA 0.634 4.948 4.320 -0.009 0.000 0.271 273 K C -0.006 176.834 176.600 0.399 0.000 1.018 273 K CA -0.207 56.233 56.287 0.256 0.000 0.874 273 K CB 1.243 33.890 32.500 0.245 0.000 1.098 273 K HN 0.784 nan 8.250 nan 0.000 0.458 274 S N 4.178 120.078 115.700 0.333 0.000 2.501 274 S HA 0.401 4.865 4.470 -0.009 0.000 0.301 274 S C -0.696 173.953 174.600 0.081 0.000 1.096 274 S CA -1.091 57.291 58.200 0.303 0.000 1.063 274 S CB 1.274 64.638 63.200 0.274 0.000 1.042 274 S HN 0.572 nan 8.310 nan 0.000 0.494 275 L N 2.622 123.651 121.223 -0.323 0.000 2.281 275 L HA 0.458 4.792 4.340 -0.009 0.000 0.285 275 L C 0.259 177.013 176.870 -0.192 0.000 1.074 275 L CA -0.186 54.308 54.840 -0.577 0.000 0.817 275 L CB 0.525 41.856 42.059 -1.214 0.000 1.168 275 L HN 0.886 nan 8.230 nan 0.000 0.434 276 K N 4.447 124.811 120.400 -0.061 0.000 2.382 276 K HA 0.049 4.363 4.320 -0.009 0.000 0.286 276 K C -0.020 176.563 176.600 -0.027 0.000 1.062 276 K CA -0.024 56.258 56.287 -0.010 0.000 1.000 276 K CB 0.234 32.748 32.500 0.023 0.000 0.954 276 K HN 0.721 nan 8.250 nan 0.000 0.470 277 Q N 2.468 122.246 119.800 -0.037 0.000 2.304 277 Q HA -0.065 4.270 4.340 -0.009 0.000 0.315 277 Q C 1.014 177.009 176.000 -0.007 0.000 1.075 277 Q CA 1.960 57.742 55.803 -0.035 0.000 0.988 277 Q CB 0.328 29.048 28.738 -0.030 0.000 1.146 277 Q HN 0.963 nan 8.270 nan 0.000 0.383 278 G N 1.477 110.278 108.800 0.001 0.000 2.234 278 G HA2 -0.378 3.577 3.960 -0.009 0.000 0.260 278 G HA3 -0.378 3.577 3.960 -0.009 0.000 0.260 278 G C 0.921 175.851 174.900 0.050 0.000 0.987 278 G CA 0.819 45.931 45.100 0.020 0.000 0.625 278 G HN 0.866 nan 8.290 nan 0.000 0.532 279 S N -0.276 115.469 115.700 0.075 0.000 2.423 279 S HA 0.368 4.832 4.470 -0.009 0.000 0.231 279 S C 1.094 175.849 174.600 0.259 0.000 1.014 279 S CA 1.681 59.977 58.200 0.160 0.000 0.965 279 S CB -0.300 63.014 63.200 0.189 0.000 0.785 279 S HN 1.803 nan 8.310 nan 0.000 0.495 280 M N -0.989 118.709 119.600 0.163 0.000 2.732 280 M HA 0.507 4.982 4.480 -0.009 0.000 0.272 280 M C -0.589 175.741 176.300 0.050 0.000 1.203 280 M CA -0.753 54.608 55.300 0.101 0.000 0.841 280 M CB 1.415 34.031 32.600 0.028 0.000 1.685 280 M HN -0.090 nan 8.290 nan 0.000 0.492 281 S N 1.524 117.245 115.700 0.035 0.000 2.558 281 S HA 0.235 4.700 4.470 -0.009 0.000 0.293 281 S C -1.692 172.942 174.600 0.057 0.000 1.292 281 S CA -0.557 57.665 58.200 0.036 0.000 1.063 281 S CB 0.337 63.554 63.200 0.028 0.000 0.831 281 S HN 0.653 nan 8.310 nan 0.000 0.499 282 P HA 0.016 nan 4.420 nan 0.000 0.224 282 P C 0.860 178.234 177.300 0.124 0.000 1.157 282 P CA 0.830 63.976 63.100 0.077 0.000 0.799 282 P CB -0.046 31.671 31.700 0.028 0.000 0.809 283 D N 0.609 121.055 120.400 0.077 0.000 2.144 283 D HA -0.141 4.493 4.640 -0.009 0.000 0.199 283 D C 2.000 178.335 176.300 0.059 0.000 0.984 283 D CA 1.365 55.403 54.000 0.062 0.000 0.834 283 D CB -0.390 40.433 40.800 0.038 0.000 0.955 283 D HN -0.007 nan 8.370 nan 0.000 0.465 284 A N -0.534 122.323 122.820 0.061 0.000 1.898 284 A HA -0.070 4.245 4.320 -0.009 0.000 0.216 284 A C 2.086 179.709 177.584 0.065 0.000 1.181 284 A CA 0.971 53.030 52.037 0.035 0.000 0.620 284 A CB -1.094 17.911 19.000 0.008 0.000 0.819 284 A HN 0.436 nan 8.150 nan 0.000 0.442 285 F N 0.475 120.400 119.950 -0.041 0.000 2.146 285 F HA -0.071 4.450 4.527 -0.010 0.000 0.298 285 F C 1.811 177.602 175.800 -0.015 0.000 1.096 285 F CA 1.627 59.610 58.000 -0.028 0.000 1.275 285 F CB -0.123 38.879 39.000 0.002 0.000 1.008 285 F HN 0.116 nan 8.300 nan 0.000 0.480 286 L N -0.359 120.938 121.223 0.124 0.000 2.313 286 L HA -0.025 4.310 4.340 -0.009 0.000 0.214 286 L C 2.640 179.469 176.870 -0.069 0.000 1.119 286 L CA 0.681 55.529 54.840 0.014 0.000 0.809 286 L CB -0.976 41.138 42.059 0.092 0.000 0.933 286 L HN 0.207 nan 8.230 nan 0.000 0.449 287 A N -0.051 122.738 122.820 -0.052 0.000 2.024 287 A HA -0.259 4.055 4.320 -0.009 0.000 0.220 287 A C 2.265 179.785 177.584 -0.107 0.000 1.164 287 A CA 1.771 53.767 52.037 -0.068 0.000 0.643 287 A CB -0.389 18.586 19.000 -0.043 0.000 0.806 287 A HN 0.483 nan 8.150 nan 0.000 0.451 288 E N -0.178 119.931 120.200 -0.153 0.000 2.047 288 E HA -0.116 4.228 4.350 -0.009 0.000 0.191 288 E C 2.251 178.743 176.600 -0.180 0.000 0.987 288 E CA 0.929 57.234 56.400 -0.158 0.000 0.799 288 E CB -0.241 29.331 29.700 -0.212 0.000 0.752 288 E HN 0.553 nan 8.360 nan 0.000 0.449 289 A N 1.490 124.179 122.820 -0.219 0.000 1.908 289 A HA -0.234 4.080 4.320 -0.009 0.000 0.218 289 A C 1.904 179.308 177.584 -0.300 0.000 1.181 289 A CA 1.756 53.646 52.037 -0.245 0.000 0.627 289 A CB -0.670 18.208 19.000 -0.204 0.000 0.818 289 A HN 0.267 nan 8.150 nan 0.000 0.445 290 N N -0.231 118.334 118.700 -0.226 0.000 2.166 290 N HA -0.124 4.611 4.740 -0.009 0.000 0.186 290 N C 1.678 177.055 175.510 -0.222 0.000 1.019 290 N CA 1.432 54.349 53.050 -0.221 0.000 0.856 290 N CB -0.541 37.870 38.487 -0.127 0.000 0.993 290 N HN 0.580 nan 8.380 nan 0.000 0.426 291 L N 0.501 121.614 121.223 -0.184 0.000 2.056 291 L HA -0.010 4.324 4.340 -0.009 0.000 0.207 291 L C 2.068 178.737 176.870 -0.335 0.000 1.078 291 L CA 0.979 55.715 54.840 -0.173 0.000 0.749 291 L CB -0.128 41.875 42.059 -0.094 0.000 0.901 291 L HN 0.075 nan 8.230 nan 0.000 0.433 292 M N -0.630 118.732 119.600 -0.397 0.000 2.358 292 M HA -0.216 4.258 4.480 -0.009 0.000 0.264 292 M C 1.953 177.985 176.300 -0.447 0.000 1.064 292 M CA 1.516 56.519 55.300 -0.495 0.000 1.093 292 M CB -0.228 32.117 32.600 -0.425 0.000 1.401 292 M HN 0.142 nan 8.290 nan 0.000 0.440 293 K N -0.079 120.013 120.400 -0.513 0.000 2.280 293 K HA -0.125 4.189 4.320 -0.009 0.000 0.202 293 K C 1.824 178.282 176.600 -0.237 0.000 1.047 293 K CA 0.773 56.725 56.287 -0.558 0.000 0.942 293 K CB 0.027 32.058 32.500 -0.782 0.000 0.739 293 K HN 0.333 nan 8.250 nan 0.000 0.457 294 Q N -0.242 119.420 119.800 -0.229 0.000 2.408 294 Q HA 0.146 4.480 4.340 -0.009 0.000 0.205 294 Q C 0.234 176.116 176.000 -0.197 0.000 0.919 294 Q CA 0.520 56.235 55.803 -0.147 0.000 0.932 294 Q CB 0.768 29.453 28.738 -0.087 0.000 1.058 294 Q HN 0.265 nan 8.270 nan 0.000 0.517 295 L N 1.776 122.839 121.223 -0.267 0.000 2.556 295 L HA 0.329 4.664 4.340 -0.009 0.000 0.243 295 L C -0.609 176.224 176.870 -0.061 0.000 1.331 295 L CA -0.079 54.660 54.840 -0.167 0.000 0.927 295 L CB 0.938 42.705 42.059 -0.486 0.000 1.219 295 L HN -0.150 nan 8.230 nan 0.000 0.490 296 Q N 2.279 122.108 119.800 0.047 0.000 2.307 296 Q HA 0.511 4.845 4.340 -0.009 0.000 0.262 296 Q C -1.024 174.846 176.000 -0.217 0.000 0.961 296 Q CA -0.473 55.294 55.803 -0.059 0.000 0.882 296 Q CB 2.414 31.149 28.738 -0.005 0.000 1.264 296 Q HN 0.320 nan 8.270 nan 0.000 0.446 297 H N 1.400 120.236 119.070 -0.390 0.000 3.094 297 H HA 0.023 4.573 4.556 -0.009 0.000 0.335 297 H C -0.016 175.125 175.328 -0.311 0.000 1.254 297 H CA -0.281 55.417 56.048 -0.583 0.000 1.240 297 H CB 1.492 30.541 29.762 -1.187 0.000 1.936 297 H HN 0.567 nan 8.280 nan 0.000 0.536 298 Q N 1.782 121.307 119.800 -0.457 0.000 2.133 298 Q HA -0.107 4.228 4.340 -0.009 0.000 0.208 298 Q C 1.461 177.482 176.000 0.034 0.000 0.991 298 Q CA 1.428 57.133 55.803 -0.163 0.000 0.867 298 Q CB 0.073 28.697 28.738 -0.191 0.000 0.911 298 Q HN 0.489 nan 8.270 nan 0.000 0.417 299 R N -0.257 120.401 120.500 0.263 0.000 2.313 299 R HA 0.098 4.432 4.340 -0.009 0.000 0.199 299 R C -0.130 176.210 176.300 0.067 0.000 0.958 299 R CA 0.038 56.207 56.100 0.115 0.000 1.047 299 R CB 0.116 30.450 30.300 0.056 0.000 0.955 299 R HN 0.082 nan 8.270 nan 0.000 0.481 300 L N 0.245 121.520 121.223 0.086 0.000 2.322 300 L HA 0.273 4.608 4.340 -0.009 0.000 0.281 300 L C 0.011 176.953 176.870 0.120 0.000 1.014 300 L CA -0.863 54.064 54.840 0.144 0.000 0.815 300 L CB 1.889 44.026 42.059 0.130 0.000 1.247 300 L HN -0.295 nan 8.230 nan 0.000 0.421 301 V N 3.774 123.802 119.914 0.190 0.000 2.539 301 V HA -0.013 4.101 4.120 -0.009 0.000 0.300 301 V C 0.795 176.961 176.094 0.119 0.000 1.019 301 V CA 0.154 62.543 62.300 0.148 0.000 1.160 301 V CB -0.016 31.903 31.823 0.161 0.000 0.901 301 V HN 0.683 nan 8.190 nan 0.000 0.481 302 R N 4.552 125.097 120.500 0.074 0.000 2.297 302 R HA 0.415 4.749 4.340 -0.009 0.000 0.308 302 R C -0.462 175.883 176.300 0.074 0.000 1.029 302 R CA -0.958 55.170 56.100 0.046 0.000 0.929 302 R CB 0.927 31.259 30.300 0.053 0.000 1.046 302 R HN 0.611 nan 8.270 nan 0.000 0.461 303 L N 4.978 126.212 121.223 0.018 0.000 2.499 303 L HA -0.007 4.328 4.340 -0.009 0.000 0.273 303 L C -0.067 176.919 176.870 0.193 0.000 1.195 303 L CA 0.698 55.560 54.840 0.035 0.000 0.882 303 L CB 0.586 42.535 42.059 -0.183 0.000 1.133 303 L HN 0.763 nan 8.230 nan 0.000 0.483 304 Y N 4.978 125.341 120.300 0.105 0.000 2.396 304 Y HA 0.591 5.136 4.550 -0.009 0.000 0.292 304 Y C 0.718 176.722 175.900 0.173 0.000 1.128 304 Y CA 0.682 58.844 58.100 0.104 0.000 1.194 304 Y CB 0.441 38.915 38.460 0.023 0.000 1.124 304 Y HN 0.748 nan 8.280 nan 0.000 0.543 305 A N -0.683 122.375 122.820 0.396 0.000 2.515 305 A HA 0.582 4.896 4.320 -0.009 0.000 0.292 305 A C -1.850 175.893 177.584 0.266 0.000 1.065 305 A CA -0.148 52.101 52.037 0.353 0.000 0.641 305 A CB 0.318 19.496 19.000 0.298 0.000 1.306 305 A HN 0.410 nan 8.150 nan 0.000 0.441 306 V N -2.226 117.841 119.914 0.255 0.000 2.925 306 V HA 0.895 5.010 4.120 -0.009 0.000 0.311 306 V C -0.939 175.276 176.094 0.202 0.000 1.104 306 V CA -0.835 61.593 62.300 0.213 0.000 0.954 306 V CB 1.475 33.391 31.823 0.155 0.000 1.022 306 V HN 1.130 nan 8.190 nan 0.000 0.427 307 V N 3.094 123.113 119.914 0.174 0.000 2.378 307 V HA 0.438 4.553 4.120 -0.009 0.000 0.288 307 V C 1.145 177.231 176.094 -0.013 0.000 1.016 307 V CA 0.489 62.815 62.300 0.044 0.000 0.840 307 V CB 1.535 33.312 31.823 -0.077 0.000 0.994 307 V HN 1.153 nan 8.190 nan 0.000 0.431 308 T N 0.773 115.298 114.554 -0.048 0.000 3.122 308 T HA 0.256 4.601 4.350 -0.009 0.000 0.250 308 T C 0.430 175.050 174.700 -0.133 0.000 1.067 308 T CA -0.073 62.002 62.100 -0.042 0.000 0.966 308 T CB -0.011 68.876 68.868 0.032 0.000 1.002 308 T HN 0.593 nan 8.240 nan 0.000 0.542 309 Q N 1.432 121.105 119.800 -0.212 0.000 2.222 309 Q HA 0.312 4.646 4.340 -0.009 0.000 0.252 309 Q C -0.379 175.502 176.000 -0.199 0.000 0.926 309 Q CA -0.681 54.993 55.803 -0.216 0.000 0.899 309 Q CB 1.347 29.928 28.738 -0.262 0.000 1.250 309 Q HN 0.503 nan 8.270 nan 0.000 0.441 310 E N 2.979 123.085 120.200 -0.157 0.000 2.376 310 E HA 0.101 4.445 4.350 -0.009 0.000 0.266 310 E C -2.099 174.394 176.600 -0.177 0.000 1.009 310 E CA -1.391 54.919 56.400 -0.150 0.000 0.902 310 E CB -0.062 29.578 29.700 -0.101 0.000 0.972 310 E HN 0.296 nan 8.360 nan 0.000 0.439 311 P HA 0.184 nan 4.420 nan 0.000 0.276 311 P C -0.254 176.872 177.300 -0.289 0.000 1.230 311 P CA -0.106 62.884 63.100 -0.184 0.000 0.776 311 P CB 0.539 32.190 31.700 -0.081 0.000 0.888 312 I N 3.521 123.979 120.570 -0.188 0.000 2.471 312 I HA 0.087 4.251 4.170 -0.009 0.000 0.286 312 I C 0.095 176.314 176.117 0.170 0.000 1.079 312 I CA -0.226 61.023 61.300 -0.085 0.000 1.398 312 I CB -0.028 37.943 38.000 -0.050 0.000 1.403 312 I HN 0.250 nan 8.210 nan 0.000 0.530 313 Y N 6.347 126.737 120.300 0.150 0.000 2.387 313 Y HA 0.553 5.097 4.550 -0.009 0.000 0.336 313 Y C 0.210 176.284 175.900 0.291 0.000 1.067 313 Y CA -1.523 56.709 58.100 0.221 0.000 1.114 313 Y CB 1.310 39.845 38.460 0.124 0.000 1.208 313 Y HN 0.316 nan 8.280 nan 0.000 0.458 314 I N 5.020 125.859 120.570 0.447 0.000 2.389 314 I HA 0.351 4.515 4.170 -0.009 0.000 0.288 314 I C -0.939 175.277 176.117 0.165 0.000 0.999 314 I CA -0.610 60.813 61.300 0.206 0.000 1.129 314 I CB 1.166 39.152 38.000 -0.023 0.000 1.288 314 I HN 0.323 nan 8.210 nan 0.000 0.444 315 I N 5.915 126.584 120.570 0.165 0.000 2.377 315 I HA 0.457 4.622 4.170 -0.009 0.000 0.293 315 I C 0.437 176.648 176.117 0.156 0.000 0.987 315 I CA -0.018 61.365 61.300 0.139 0.000 1.185 315 I CB 1.883 39.976 38.000 0.155 0.000 1.341 315 I HN 0.583 nan 8.210 nan 0.000 0.455 316 T N 0.564 115.188 114.554 0.117 0.000 2.887 316 T HA 0.460 4.805 4.350 -0.009 0.000 0.292 316 T C -0.381 174.400 174.700 0.135 0.000 1.087 316 T CA -1.027 61.156 62.100 0.138 0.000 1.009 316 T CB 1.322 70.249 68.868 0.099 0.000 1.203 316 T HN 0.577 nan 8.240 nan 0.000 0.518 317 E N 0.625 120.918 120.200 0.155 0.000 2.694 317 E HA -0.034 4.311 4.350 -0.009 0.000 0.250 317 E C -1.130 175.534 176.600 0.107 0.000 0.963 317 E CA -0.071 56.413 56.400 0.140 0.000 0.949 317 E CB 0.120 29.885 29.700 0.108 0.000 0.911 317 E HN 0.581 nan 8.360 nan 0.000 0.500 318 Y N 5.431 125.724 120.300 -0.012 0.000 2.335 318 Y HA 0.134 4.678 4.550 -0.009 0.000 0.331 318 Y C -0.352 175.531 175.900 -0.027 0.000 1.094 318 Y CA -0.318 57.760 58.100 -0.038 0.000 1.253 318 Y CB 0.608 39.020 38.460 -0.079 0.000 1.203 318 Y HN 0.419 nan 8.280 nan 0.000 0.508 319 M N 5.911 125.104 119.600 -0.678 0.000 2.046 319 M HA 0.144 4.618 4.480 -0.009 0.000 0.309 319 M C 0.643 176.575 176.300 -0.614 0.000 0.935 319 M CA -0.556 54.472 55.300 -0.452 0.000 0.915 319 M CB 1.187 33.617 32.600 -0.282 0.000 1.474 319 M HN 0.806 nan 8.290 nan 0.000 0.415 320 E N 2.536 122.528 120.200 -0.346 0.000 2.150 320 E HA -0.086 4.259 4.350 -0.009 0.000 0.193 320 E C 0.796 177.311 176.600 -0.141 0.000 0.985 320 E CA 1.574 57.877 56.400 -0.163 0.000 0.814 320 E CB 0.338 30.069 29.700 0.051 0.000 0.752 320 E HN 0.514 nan 8.360 nan 0.000 0.466 321 N N 0.122 118.700 118.700 -0.203 0.000 2.268 321 N HA 0.139 4.874 4.740 -0.009 0.000 0.204 321 N C 0.399 175.833 175.510 -0.126 0.000 1.124 321 N CA 0.738 53.678 53.050 -0.183 0.000 0.838 321 N CB 0.627 38.820 38.487 -0.490 0.000 0.994 321 N HN 0.272 nan 8.380 nan 0.000 0.489 322 G N 0.933 109.633 108.800 -0.167 0.000 2.569 322 G HA2 -0.308 3.647 3.960 -0.009 0.000 0.259 322 G HA3 -0.308 3.647 3.960 -0.009 0.000 0.259 322 G C -0.037 174.812 174.900 -0.085 0.000 1.263 322 G CA 0.118 45.148 45.100 -0.117 0.000 0.928 322 G HN 0.484 nan 8.290 nan 0.000 0.572 323 S N -0.411 115.269 115.700 -0.033 0.000 2.580 323 S HA 0.446 4.910 4.470 -0.009 0.000 0.274 323 S C 1.537 176.163 174.600 0.042 0.000 1.329 323 S CA 0.359 58.548 58.200 -0.017 0.000 1.036 323 S CB 1.551 64.740 63.200 -0.019 0.000 0.919 323 S HN 1.858 nan 8.310 nan 0.000 0.515 324 L N 4.693 125.935 121.223 0.033 0.000 2.042 324 L HA -0.034 4.301 4.340 -0.009 0.000 0.210 324 L C 2.500 179.442 176.870 0.119 0.000 1.076 324 L CA 1.903 56.799 54.840 0.094 0.000 0.749 324 L CB -1.045 41.044 42.059 0.050 0.000 0.893 324 L HN 0.763 nan 8.230 nan 0.000 0.432 325 V N -0.204 119.754 119.914 0.075 0.000 2.392 325 V HA -0.311 3.803 4.120 -0.009 0.000 0.249 325 V C 2.112 178.255 176.094 0.081 0.000 1.059 325 V CA 2.431 64.777 62.300 0.077 0.000 1.051 325 V CB -0.478 31.383 31.823 0.063 0.000 0.658 325 V HN 0.580 nan 8.190 nan 0.000 0.455 326 D N -0.980 119.470 120.400 0.085 0.000 2.137 326 D HA -0.114 4.520 4.640 -0.009 0.000 0.202 326 D C 1.843 178.207 176.300 0.107 0.000 0.970 326 D CA 1.325 55.373 54.000 0.080 0.000 0.837 326 D CB -0.311 40.529 40.800 0.067 0.000 0.981 326 D HN 0.551 nan 8.370 nan 0.000 0.475 327 F N 1.941 121.896 119.950 0.008 0.000 2.134 327 F HA -0.085 4.436 4.527 -0.009 0.000 0.299 327 F C 2.021 177.847 175.800 0.043 0.000 1.097 327 F CA 0.962 58.970 58.000 0.014 0.000 1.264 327 F CB -0.348 38.651 39.000 -0.002 0.000 1.001 327 F HN -0.151 nan 8.300 nan 0.000 0.479 328 L N -0.020 121.177 121.223 -0.043 0.000 2.447 328 L HA -0.209 4.126 4.340 -0.009 0.000 0.225 328 L C 1.873 178.744 176.870 0.003 0.000 1.148 328 L CA 1.335 56.143 54.840 -0.054 0.000 0.808 328 L CB -0.588 41.491 42.059 0.032 0.000 0.928 328 L HN 0.205 nan 8.230 nan 0.000 0.448 329 K N -1.014 119.352 120.400 -0.056 0.000 2.354 329 K HA 0.045 4.360 4.320 -0.009 0.000 0.194 329 K C 1.039 177.578 176.600 -0.101 0.000 1.045 329 K CA 0.152 56.410 56.287 -0.048 0.000 1.026 329 K CB 0.329 32.824 32.500 -0.009 0.000 0.866 329 K HN 0.305 nan 8.250 nan 0.000 0.530 330 T N -0.349 114.109 114.554 -0.159 0.000 2.795 330 T HA 0.054 4.399 4.350 -0.009 0.000 0.314 330 T C -1.945 172.654 174.700 -0.168 0.000 1.069 330 T CA -1.370 60.644 62.100 -0.143 0.000 1.071 330 T CB 0.599 69.380 68.868 -0.146 0.000 0.988 330 T HN -0.207 nan 8.240 nan 0.000 0.543 331 P HA -0.071 nan 4.420 nan 0.000 0.217 331 P C 1.715 178.953 177.300 -0.104 0.000 1.148 331 P CA 1.024 64.071 63.100 -0.089 0.000 0.828 331 P CB -0.141 31.532 31.700 -0.046 0.000 0.783 332 S N -0.589 115.037 115.700 -0.123 0.000 2.371 332 S HA -0.048 4.416 4.470 -0.009 0.000 0.224 332 S C 2.238 176.694 174.600 -0.240 0.000 1.029 332 S CA 1.437 59.578 58.200 -0.099 0.000 0.978 332 S CB -1.408 61.815 63.200 0.039 0.000 0.833 332 S HN 0.272 nan 8.310 nan 0.000 0.466 333 G N 1.827 110.270 108.800 -0.594 0.000 2.418 333 G HA2 -0.148 3.806 3.960 -0.009 0.000 0.217 333 G HA3 -0.148 3.806 3.960 -0.009 0.000 0.217 333 G C 1.323 176.158 174.900 -0.108 0.000 1.158 333 G CA 0.654 45.399 45.100 -0.592 0.000 0.771 333 G HN 0.482 nan 8.290 nan 0.000 0.545 334 I N 0.226 120.709 120.570 -0.146 0.000 2.335 334 I HA -0.141 4.024 4.170 -0.009 0.000 0.251 334 I C 2.455 178.504 176.117 -0.112 0.000 1.129 334 I CA 1.169 62.344 61.300 -0.208 0.000 1.402 334 I CB -0.006 37.867 38.000 -0.211 0.000 1.069 334 I HN 0.095 nan 8.210 nan 0.000 0.424 335 K N 0.524 120.895 120.400 -0.048 0.000 2.444 335 K HA 0.178 4.493 4.320 -0.009 0.000 0.193 335 K C 0.291 176.918 176.600 0.046 0.000 1.024 335 K CA 0.001 56.283 56.287 -0.008 0.000 1.077 335 K CB 0.120 32.615 32.500 -0.009 0.000 0.833 335 K HN 0.261 nan 8.250 nan 0.000 0.517 336 L N 2.424 123.701 121.223 0.090 0.000 2.453 336 L HA 0.014 4.348 4.340 -0.009 0.000 0.272 336 L C 1.019 177.955 176.870 0.110 0.000 1.182 336 L CA -0.191 54.713 54.840 0.108 0.000 0.858 336 L CB 0.092 42.222 42.059 0.117 0.000 1.120 336 L HN 0.187 nan 8.230 nan 0.000 0.474 337 T N -0.780 113.828 114.554 0.090 0.000 2.788 337 T HA 0.108 4.452 4.350 -0.009 0.000 0.287 337 T C 1.098 175.848 174.700 0.083 0.000 1.007 337 T CA -0.682 61.468 62.100 0.084 0.000 1.005 337 T CB 1.260 70.177 68.868 0.081 0.000 1.012 337 T HN 0.480 nan 8.240 nan 0.000 0.530 338 I N 1.329 121.943 120.570 0.074 0.000 2.264 338 I HA -0.174 3.990 4.170 -0.009 0.000 0.248 338 I C 2.362 178.539 176.117 0.100 0.000 1.111 338 I CA 1.362 62.702 61.300 0.066 0.000 1.382 338 I CB -0.916 37.112 38.000 0.047 0.000 1.060 338 I HN 0.860 nan 8.210 nan 0.000 0.418 339 N N 0.746 119.527 118.700 0.134 0.000 2.036 339 N HA -0.324 4.410 4.740 -0.009 0.000 0.195 339 N C 2.024 177.678 175.510 0.241 0.000 1.037 339 N CA 2.061 55.259 53.050 0.247 0.000 0.855 339 N CB -0.160 38.469 38.487 0.237 0.000 1.033 339 N HN 0.267 nan 8.380 nan 0.000 0.423 340 K N 1.032 121.514 120.400 0.137 0.000 2.097 340 K HA 0.047 4.362 4.320 -0.009 0.000 0.205 340 K C 2.246 178.830 176.600 -0.026 0.000 1.050 340 K CA 0.754 57.064 56.287 0.038 0.000 0.938 340 K CB -0.349 32.193 32.500 0.070 0.000 0.718 340 K HN 0.250 nan 8.250 nan 0.000 0.442 341 L N 0.125 121.352 121.223 0.006 0.000 2.056 341 L HA -0.133 4.202 4.340 -0.009 0.000 0.207 341 L C 2.249 179.106 176.870 -0.021 0.000 1.078 341 L CA 0.999 55.825 54.840 -0.024 0.000 0.749 341 L CB -0.401 41.631 42.059 -0.045 0.000 0.901 341 L HN 0.159 nan 8.230 nan 0.000 0.433 342 L N -0.341 120.897 121.223 0.025 0.000 2.046 342 L HA -0.242 4.093 4.340 -0.009 0.000 0.208 342 L C 2.365 179.196 176.870 -0.066 0.000 1.077 342 L CA 1.330 56.209 54.840 0.065 0.000 0.747 342 L CB -0.631 41.553 42.059 0.208 0.000 0.896 342 L HN 0.327 nan 8.230 nan 0.000 0.432 343 D N 0.509 120.719 120.400 -0.316 0.000 2.103 343 D HA -0.262 4.373 4.640 -0.009 0.000 0.190 343 D C 2.268 178.377 176.300 -0.319 0.000 0.997 343 D CA 1.897 55.461 54.000 -0.728 0.000 0.833 343 D CB -0.100 40.029 40.800 -1.118 0.000 0.961 343 D HN 0.161 nan 8.370 nan 0.000 0.447 344 M N 0.111 119.597 119.600 -0.190 0.000 2.082 344 M HA -0.197 4.278 4.480 -0.009 0.000 0.258 344 M C 2.430 178.715 176.300 -0.025 0.000 1.069 344 M CA 1.856 57.102 55.300 -0.089 0.000 1.102 344 M CB -0.416 32.156 32.600 -0.047 0.000 1.336 344 M HN 0.163 nan 8.290 nan 0.000 0.404 345 A N 0.379 123.199 122.820 0.000 0.000 1.908 345 A HA -0.118 4.196 4.320 -0.009 0.000 0.218 345 A C 2.372 180.057 177.584 0.169 0.000 1.181 345 A CA 2.119 54.217 52.037 0.101 0.000 0.627 345 A CB -0.985 18.061 19.000 0.078 0.000 0.818 345 A HN 0.537 nan 8.150 nan 0.000 0.445 346 A N -0.818 122.034 122.820 0.052 0.000 1.930 346 A HA -0.190 4.125 4.320 -0.009 0.000 0.217 346 A C 2.098 179.680 177.584 -0.003 0.000 1.175 346 A CA 1.557 53.607 52.037 0.021 0.000 0.627 346 A CB -0.533 18.455 19.000 -0.020 0.000 0.815 346 A HN 0.676 nan 8.150 nan 0.000 0.443 347 Q N -0.555 119.230 119.800 -0.026 0.000 2.124 347 Q HA -0.095 4.240 4.340 -0.009 0.000 0.202 347 Q C 1.971 177.960 176.000 -0.019 0.000 0.977 347 Q CA 1.440 57.224 55.803 -0.030 0.000 0.850 347 Q CB -0.304 28.404 28.738 -0.049 0.000 0.901 347 Q HN 0.757 nan 8.270 nan 0.000 0.429 348 I N 0.523 121.109 120.570 0.027 0.000 2.233 348 I HA -0.214 3.951 4.170 -0.009 0.000 0.243 348 I C 2.454 178.529 176.117 -0.071 0.000 1.093 348 I CA 0.808 62.132 61.300 0.041 0.000 1.380 348 I CB -0.421 37.698 38.000 0.197 0.000 1.067 348 I HN 0.122 nan 8.210 nan 0.000 0.413 349 A N 0.476 123.241 122.820 -0.091 0.000 1.940 349 A HA -0.290 4.025 4.320 -0.009 0.000 0.219 349 A C 2.306 179.773 177.584 -0.196 0.000 1.176 349 A CA 2.100 53.952 52.037 -0.308 0.000 0.631 349 A CB -0.706 18.140 19.000 -0.257 0.000 0.814 349 A HN 0.525 nan 8.150 nan 0.000 0.446 350 E N -0.572 119.562 120.200 -0.109 0.000 2.058 350 E HA -0.137 4.208 4.350 -0.009 0.000 0.194 350 E C 2.056 178.568 176.600 -0.147 0.000 0.997 350 E CA 1.179 57.531 56.400 -0.081 0.000 0.801 350 E CB -0.465 29.218 29.700 -0.028 0.000 0.746 350 E HN 0.504 nan 8.360 nan 0.000 0.450 351 G N 0.625 109.326 108.800 -0.165 0.000 2.408 351 G HA2 -0.213 3.742 3.960 -0.009 0.000 0.217 351 G HA3 -0.213 3.742 3.960 -0.009 0.000 0.217 351 G C 1.493 176.257 174.900 -0.227 0.000 1.150 351 G CA 0.714 45.694 45.100 -0.200 0.000 0.776 351 G HN 0.181 nan 8.290 nan 0.000 0.542 352 M N 1.058 120.422 119.600 -0.394 0.000 2.319 352 M HA 0.178 4.653 4.480 -0.009 0.000 0.265 352 M C 2.922 178.917 176.300 -0.509 0.000 1.068 352 M CA 0.837 55.703 55.300 -0.723 0.000 1.118 352 M CB -0.984 30.581 32.600 -1.726 0.000 1.395 352 M HN 0.312 nan 8.290 nan 0.000 0.435 353 A N -0.161 122.515 122.820 -0.241 0.000 1.902 353 A HA -0.198 4.116 4.320 -0.009 0.000 0.217 353 A C 2.089 179.662 177.584 -0.019 0.000 1.181 353 A CA 1.275 53.298 52.037 -0.024 0.000 0.623 353 A CB -1.027 17.985 19.000 0.021 0.000 0.818 353 A HN 0.412 nan 8.150 nan 0.000 0.443 354 F N 0.873 120.693 119.950 -0.217 0.000 2.095 354 F HA -0.179 4.343 4.527 -0.009 0.000 0.298 354 F C 1.991 177.720 175.800 -0.118 0.000 1.104 354 F CA 1.694 59.566 58.000 -0.215 0.000 1.232 354 F CB -0.257 38.436 39.000 -0.512 0.000 0.987 354 F HN 0.194 nan 8.300 nan 0.000 0.475 355 I N 0.172 120.651 120.570 -0.152 0.000 2.179 355 I HA -0.304 3.861 4.170 -0.009 0.000 0.242 355 I C 2.465 178.541 176.117 -0.068 0.000 1.088 355 I CA 1.903 63.123 61.300 -0.132 0.000 1.357 355 I CB -0.769 37.220 38.000 -0.018 0.000 1.051 355 I HN 0.266 nan 8.210 nan 0.000 0.409 356 E N 1.580 121.761 120.200 -0.031 0.000 2.049 356 E HA -0.342 4.002 4.350 -0.009 0.000 0.198 356 E C 1.996 178.592 176.600 -0.007 0.000 1.007 356 E CA 2.144 58.577 56.400 0.054 0.000 0.809 356 E CB -0.095 29.701 29.700 0.160 0.000 0.749 356 E HN 0.510 nan 8.360 nan 0.000 0.450 357 E N 0.179 120.338 120.200 -0.068 0.000 2.118 357 E HA -0.201 4.143 4.350 -0.009 0.000 0.195 357 E C 1.669 178.191 176.600 -0.129 0.000 0.992 357 E CA 1.301 57.648 56.400 -0.087 0.000 0.804 357 E CB -0.033 29.617 29.700 -0.082 0.000 0.741 357 E HN 0.092 nan 8.360 nan 0.000 0.458 358 R N 0.494 120.861 120.500 -0.222 0.000 2.313 358 R HA 0.118 4.453 4.340 -0.009 0.000 0.199 358 R C 0.136 176.471 176.300 0.059 0.000 0.958 358 R CA 0.494 56.514 56.100 -0.133 0.000 1.047 358 R CB -0.782 29.334 30.300 -0.307 0.000 0.955 358 R HN 0.258 nan 8.270 nan 0.000 0.481 359 N N -0.609 118.094 118.700 0.005 0.000 2.829 359 N HA -0.210 4.525 4.740 -0.009 0.000 0.250 359 N C -0.997 174.441 175.510 -0.121 0.000 1.090 359 N CA 0.854 53.870 53.050 -0.056 0.000 0.781 359 N CB -1.516 36.896 38.487 -0.125 0.000 1.124 359 N HN 0.259 nan 8.380 nan 0.000 0.559 360 Y N 0.364 120.624 120.300 -0.066 0.000 2.519 360 Y HA 0.719 5.264 4.550 -0.009 0.000 0.324 360 Y C 1.345 177.257 175.900 0.020 0.000 1.214 360 Y CA -0.799 57.282 58.100 -0.031 0.000 1.260 360 Y CB 1.008 39.442 38.460 -0.044 0.000 1.311 360 Y HN 0.065 nan 8.280 nan 0.000 0.505 361 I N -2.320 118.378 120.570 0.212 0.000 2.865 361 I HA 0.407 4.572 4.170 -0.009 0.000 0.302 361 I C 0.030 176.262 176.117 0.191 0.000 1.140 361 I CA -0.839 60.574 61.300 0.189 0.000 1.021 361 I CB 2.507 40.593 38.000 0.143 0.000 1.233 361 I HN 0.637 nan 8.210 nan 0.000 0.427 362 H N 3.587 122.720 119.070 0.105 0.000 2.355 362 H HA 0.275 4.825 4.556 -0.010 0.000 0.312 362 H C 0.680 176.007 175.328 -0.001 0.000 1.051 362 H CA 1.451 57.536 56.048 0.062 0.000 1.389 362 H CB 0.621 30.398 29.762 0.025 0.000 1.455 362 H HN 0.798 nan 8.280 nan 0.000 0.575 363 R N -0.613 120.002 120.500 0.190 0.000 3.785 363 R HA -0.152 4.182 4.340 -0.009 0.000 0.476 363 R C -0.458 175.940 176.300 0.163 0.000 0.905 363 R CA 1.204 57.337 56.100 0.055 0.000 1.412 363 R CB -1.442 28.614 30.300 -0.406 0.000 2.077 363 R HN 0.302 nan 8.270 nan 0.000 0.504 364 D N 0.373 120.985 120.400 0.352 0.000 2.760 364 D HA 0.149 4.783 4.640 -0.009 0.000 0.314 364 D C -0.978 175.457 176.300 0.225 0.000 1.464 364 D CA -0.365 53.790 54.000 0.257 0.000 0.797 364 D CB 0.348 41.227 40.800 0.132 0.000 1.149 364 D HN 0.011 nan 8.370 nan 0.000 0.455 365 L N 2.555 123.890 121.223 0.186 0.000 2.361 365 L HA 0.425 4.760 4.340 -0.009 0.000 0.278 365 L C -0.087 176.860 176.870 0.129 0.000 1.113 365 L CA 0.561 55.402 54.840 0.002 0.000 0.849 365 L CB -0.078 42.024 42.059 0.072 0.000 1.155 365 L HN 0.253 nan 8.230 nan 0.000 0.452 366 R N 3.642 124.164 120.500 0.036 0.000 2.833 366 R HA 0.474 4.808 4.340 -0.009 0.000 0.259 366 R C -0.164 176.140 176.300 0.007 0.000 1.047 366 R CA -0.258 55.872 56.100 0.049 0.000 0.916 366 R CB 0.018 30.098 30.300 -0.366 0.000 1.259 366 R HN 0.426 nan 8.270 nan 0.000 0.482 367 A N 1.688 124.563 122.820 0.091 0.000 2.032 367 A HA -0.140 4.174 4.320 -0.009 0.000 0.221 367 A C 2.129 179.712 177.584 -0.001 0.000 1.165 367 A CA 2.240 54.309 52.037 0.053 0.000 0.645 367 A CB -0.736 18.323 19.000 0.098 0.000 0.807 367 A HN 0.918 nan 8.150 nan 0.000 0.453 368 A N -0.191 122.600 122.820 -0.049 0.000 2.019 368 A HA -0.116 4.198 4.320 -0.009 0.000 0.219 368 A C 1.425 178.962 177.584 -0.079 0.000 1.164 368 A CA 1.463 53.457 52.037 -0.072 0.000 0.644 368 A CB -0.331 18.593 19.000 -0.126 0.000 0.805 368 A HN 0.516 nan 8.150 nan 0.000 0.449 369 N N -0.010 118.633 118.700 -0.096 0.000 2.279 369 N HA 0.209 4.943 4.740 -0.009 0.000 0.226 369 N C -0.694 174.737 175.510 -0.131 0.000 1.126 369 N CA 0.131 53.115 53.050 -0.109 0.000 0.846 369 N CB 0.605 39.035 38.487 -0.095 0.000 1.050 369 N HN 0.248 nan 8.380 nan 0.000 0.502 370 I N 1.579 122.095 120.570 -0.090 0.000 2.404 370 I HA 0.380 4.545 4.170 -0.009 0.000 0.293 370 I C 0.219 176.294 176.117 -0.070 0.000 0.992 370 I CA -0.596 60.657 61.300 -0.078 0.000 1.149 370 I CB 1.519 39.492 38.000 -0.044 0.000 1.315 370 I HN -0.209 nan 8.210 nan 0.000 0.446 371 L N 5.821 126.994 121.223 -0.083 0.000 2.334 371 L HA 0.719 5.053 4.340 -0.009 0.000 0.270 371 L C -0.471 176.320 176.870 -0.132 0.000 1.018 371 L CA -1.094 53.683 54.840 -0.105 0.000 0.811 371 L CB 2.159 44.149 42.059 -0.115 0.000 1.271 371 L HN 0.174 nan 8.230 nan 0.000 0.443 372 V N 0.217 120.015 119.914 -0.192 0.000 2.540 372 V HA 0.363 4.478 4.120 -0.009 0.000 0.302 372 V C 0.188 176.112 176.094 -0.283 0.000 1.035 372 V CA -0.633 61.501 62.300 -0.276 0.000 0.873 372 V CB 1.712 33.245 31.823 -0.484 0.000 0.992 372 V HN 0.943 nan 8.190 nan 0.000 0.428 373 S N 2.201 117.767 115.700 -0.223 0.000 2.655 373 S HA 0.157 4.621 4.470 -0.009 0.000 0.265 373 S C 1.057 175.555 174.600 -0.171 0.000 1.240 373 S CA 0.111 58.213 58.200 -0.163 0.000 0.986 373 S CB 0.892 64.034 63.200 -0.097 0.000 0.985 373 S HN 0.868 nan 8.310 nan 0.000 0.562 374 D N 0.145 120.491 120.400 -0.090 0.000 2.263 374 D HA -0.155 4.479 4.640 -0.009 0.000 0.208 374 D C 1.510 177.781 176.300 -0.049 0.000 0.971 374 D CA 1.652 55.619 54.000 -0.054 0.000 0.867 374 D CB -1.096 39.708 40.800 0.007 0.000 0.929 374 D HN 0.708 nan 8.370 nan 0.000 0.492 375 T N -1.726 112.798 114.554 -0.051 0.000 3.188 375 T HA 0.291 4.635 4.350 -0.009 0.000 0.250 375 T C 1.220 175.889 174.700 -0.053 0.000 1.077 375 T CA -0.427 61.653 62.100 -0.032 0.000 0.967 375 T CB -0.784 68.073 68.868 -0.018 0.000 1.006 375 T HN 0.280 nan 8.240 nan 0.000 0.552 376 L N 1.130 122.284 121.223 -0.115 0.000 3.548 376 L HA -0.167 4.167 4.340 -0.009 0.000 0.443 376 L C 0.242 177.045 176.870 -0.113 0.000 1.286 376 L CA 0.252 55.002 54.840 -0.149 0.000 0.863 376 L CB -2.953 39.073 42.059 -0.055 0.000 1.734 376 L HN 0.664 nan 8.230 nan 0.000 0.873 377 S N -2.025 113.606 115.700 -0.115 0.000 2.593 377 S HA 0.790 5.255 4.470 -0.009 0.000 0.297 377 S C -0.094 174.442 174.600 -0.105 0.000 1.112 377 S CA -0.817 57.328 58.200 -0.091 0.000 1.043 377 S CB 2.515 65.677 63.200 -0.063 0.000 1.054 377 S HN 0.267 nan 8.310 nan 0.000 0.516 378 C N 1.619 120.871 119.300 -0.080 0.000 2.435 378 C HA 0.764 5.218 4.460 -0.009 0.000 0.333 378 C C 0.019 174.980 174.990 -0.049 0.000 1.202 378 C CA -0.746 58.228 59.018 -0.072 0.000 1.830 378 C CB 0.826 28.534 27.740 -0.053 0.000 2.326 378 C HN 0.911 nan 8.230 nan 0.000 0.507 379 K N 2.113 122.484 120.400 -0.047 0.000 2.498 379 K HA 0.536 4.851 4.320 -0.009 0.000 0.254 379 K C -1.034 175.550 176.600 -0.027 0.000 0.933 379 K CA -0.595 55.681 56.287 -0.019 0.000 0.806 379 K CB 1.671 34.171 32.500 0.000 0.000 1.301 379 K HN 0.435 nan 8.250 nan 0.000 0.432 380 I N 2.036 122.601 120.570 -0.008 0.000 2.634 380 I HA 0.257 4.422 4.170 -0.009 0.000 0.284 380 I C 0.561 176.631 176.117 -0.079 0.000 1.124 380 I CA 0.197 61.451 61.300 -0.076 0.000 1.417 380 I CB 0.365 38.339 38.000 -0.044 0.000 1.396 380 I HN 0.756 nan 8.210 nan 0.000 0.571 381 A N 4.170 126.827 122.820 -0.272 0.000 2.530 381 A HA 0.639 4.953 4.320 -0.009 0.000 0.288 381 A C -0.482 176.769 177.584 -0.554 0.000 1.172 381 A CA -0.453 51.382 52.037 -0.336 0.000 0.733 381 A CB 1.121 20.047 19.000 -0.123 0.000 1.320 381 A HN 0.753 nan 8.150 nan 0.000 0.419 382 D N -1.508 118.632 120.400 -0.433 0.000 4.044 382 D HA -0.145 4.490 4.640 -0.009 0.000 0.242 382 D C -0.912 175.080 176.300 -0.514 0.000 1.076 382 D CA 0.660 54.482 54.000 -0.297 0.000 1.171 382 D CB -1.208 39.499 40.800 -0.153 0.000 0.866 382 D HN 0.433 nan 8.370 nan 0.000 0.413 383 F N 0.826 120.683 119.950 -0.155 0.000 2.668 383 F HA 0.370 4.891 4.527 -0.010 0.000 0.297 383 F C 2.227 177.884 175.800 -0.238 0.000 1.124 383 F CA 0.134 57.979 58.000 -0.259 0.000 1.353 383 F CB 0.587 39.480 39.000 -0.179 0.000 0.992 383 F HN 0.365 nan 8.300 nan 0.000 0.524 384 G N 0.218 108.943 108.800 -0.126 0.000 2.422 384 G HA2 -0.173 3.782 3.960 -0.009 0.000 0.218 384 G HA3 -0.173 3.782 3.960 -0.009 0.000 0.218 384 G C 1.473 176.303 174.900 -0.116 0.000 1.146 384 G CA 0.682 45.714 45.100 -0.114 0.000 0.769 384 G HN 0.404 nan 8.290 nan 0.000 0.547 385 L N 0.530 121.655 121.223 -0.164 0.000 2.640 385 L HA 0.392 4.726 4.340 -0.009 0.000 0.230 385 L C 1.591 178.359 176.870 -0.170 0.000 1.123 385 L CA -0.418 54.329 54.840 -0.155 0.000 0.900 385 L CB 0.151 42.127 42.059 -0.139 0.000 1.146 385 L HN 0.181 nan 8.230 nan 0.000 0.484 386 A N 1.202 123.924 122.820 -0.162 0.000 2.511 386 A HA 0.420 4.735 4.320 -0.009 0.000 0.242 386 A C -0.002 177.608 177.584 0.043 0.000 1.069 386 A CA 0.261 52.273 52.037 -0.042 0.000 0.763 386 A CB 0.132 19.181 19.000 0.082 0.000 1.001 386 A HN 0.180 nan 8.150 nan 0.000 0.498 387 R N 1.097 121.644 120.500 0.078 0.000 2.673 387 R HA 0.395 4.730 4.340 -0.009 0.000 0.281 387 R C -1.400 174.874 176.300 -0.045 0.000 0.991 387 R CA -0.993 55.121 56.100 0.024 0.000 0.896 387 R CB 1.458 31.729 30.300 -0.048 0.000 1.201 387 R HN 0.655 nan 8.270 nan 0.000 0.457 388 L N 3.271 124.335 121.223 -0.265 0.000 2.331 388 L HA 0.327 4.662 4.340 -0.009 0.000 0.278 388 L C -0.401 176.267 176.870 -0.336 0.000 1.106 388 L CA -0.088 54.338 54.840 -0.690 0.000 0.824 388 L CB 0.393 41.993 42.059 -0.764 0.000 1.142 388 L HN 0.377 nan 8.230 nan 0.000 0.443 389 I N 5.225 125.616 120.570 -0.299 0.000 2.396 389 I HA 0.207 4.372 4.170 -0.009 0.000 0.292 389 I C 1.200 177.233 176.117 -0.141 0.000 0.999 389 I CA -0.044 61.164 61.300 -0.153 0.000 1.310 389 I CB 1.204 39.149 38.000 -0.092 0.000 1.404 389 I HN 0.700 nan 8.210 nan 0.000 0.496 390 E N 3.368 123.513 120.200 -0.093 0.000 2.127 390 E HA 0.029 4.374 4.350 -0.009 0.000 0.191 390 E C -0.225 176.344 176.600 -0.051 0.000 0.964 390 E CA 0.723 57.080 56.400 -0.072 0.000 0.832 390 E CB 0.570 30.238 29.700 -0.055 0.000 0.790 390 E HN 0.490 nan 8.360 nan 0.000 0.465 391 D N 0.462 120.840 120.400 -0.037 0.000 2.879 391 D HA 0.125 4.760 4.640 -0.009 0.000 0.351 391 D C -0.065 176.227 176.300 -0.013 0.000 1.239 391 D CA -0.232 53.755 54.000 -0.023 0.000 0.771 391 D CB 0.287 41.077 40.800 -0.017 0.000 1.176 391 D HN -0.051 nan 8.370 nan 0.000 0.496 392 N N 0.924 119.615 118.700 -0.014 0.000 2.922 392 N HA -0.275 4.459 4.740 -0.009 0.000 0.224 392 N C 0.079 175.600 175.510 0.019 0.000 0.833 392 N CA 2.119 55.170 53.050 0.002 0.000 1.103 392 N CB -0.123 38.367 38.487 0.005 0.000 1.000 392 N HN 0.557 nan 8.380 nan 0.000 0.621 396 A N 2.826 125.800 122.820 0.256 0.000 2.386 396 A HA 0.666 4.981 4.320 -0.009 0.000 0.246 396 A C 0.834 178.536 177.584 0.197 0.000 1.089 396 A CA -0.406 51.789 52.037 0.263 0.000 0.790 396 A CB 0.294 19.594 19.000 0.500 0.000 1.042 396 A HN 0.864 nan 8.150 nan 0.000 0.497 397 R N 0.258 120.847 120.500 0.149 0.000 2.734 397 R HA 0.025 4.360 4.340 -0.009 0.000 0.266 397 R C -0.242 176.125 176.300 0.110 0.000 1.044 397 R CA -0.128 56.032 56.100 0.100 0.000 1.128 397 R CB 0.327 30.664 30.300 0.062 0.000 1.010 397 R HN 0.710 nan 8.270 nan 0.000 0.461 398 E N 2.667 122.917 120.200 0.082 0.000 2.511 398 E HA -0.018 4.327 4.350 -0.009 0.000 0.196 398 E C 1.211 177.840 176.600 0.049 0.000 1.066 398 E CA 0.685 57.131 56.400 0.077 0.000 0.871 398 E CB 0.287 30.027 29.700 0.067 0.000 0.863 398 E HN 0.866 nan 8.360 nan 0.000 0.520 399 G N 0.414 109.233 108.800 0.032 0.000 2.880 399 G HA2 0.132 4.087 3.960 -0.009 0.000 0.209 399 G HA3 0.132 4.087 3.960 -0.009 0.000 0.209 399 G C 0.657 175.532 174.900 -0.040 0.000 1.157 399 G CA 0.331 45.431 45.100 0.001 0.000 0.779 399 G HN 0.236 nan 8.290 nan 0.000 0.539 400 A N 1.317 124.113 122.820 -0.040 0.000 2.320 400 A HA 0.584 4.899 4.320 -0.009 0.000 0.287 400 A C 0.386 177.741 177.584 -0.382 0.000 1.181 400 A CA -0.551 51.358 52.037 -0.213 0.000 0.831 400 A CB 0.469 19.404 19.000 -0.108 0.000 1.102 400 A HN 0.261 nan 8.150 nan 0.000 0.513 401 K N 2.255 122.319 120.400 -0.559 0.000 2.207 401 K HA 0.745 5.059 4.320 -0.009 0.000 0.255 401 K C -1.687 174.470 176.600 -0.738 0.000 0.941 401 K CA -0.225 55.804 56.287 -0.431 0.000 0.825 401 K CB 1.351 33.748 32.500 -0.171 0.000 1.119 401 K HN 0.377 nan 8.250 nan 0.000 0.430 402 F N 0.242 120.258 119.950 0.110 0.000 2.629 402 F HA 0.401 4.921 4.527 -0.012 0.000 0.316 402 F C -2.243 173.642 175.800 0.142 0.000 1.081 402 F CA -2.445 55.641 58.000 0.143 0.000 0.954 402 F CB 1.435 40.577 39.000 0.237 0.000 1.337 402 F HN 0.354 nan 8.300 nan 0.000 0.474 403 P HA 0.164 nan 4.420 nan 0.000 0.271 403 P C 0.776 178.300 177.300 0.372 0.000 1.233 403 P CA -0.068 63.235 63.100 0.338 0.000 0.764 403 P CB 0.455 32.363 31.700 0.347 0.000 0.825 404 I N 3.165 123.896 120.570 0.269 0.000 2.226 404 I HA -0.197 3.968 4.170 -0.009 0.000 0.245 404 I C 1.710 177.919 176.117 0.154 0.000 1.100 404 I CA 1.688 63.082 61.300 0.157 0.000 1.374 404 I CB -0.959 37.077 38.000 0.060 0.000 1.057 404 I HN 0.446 nan 8.210 nan 0.000 0.413 405 K N -0.853 119.669 120.400 0.203 0.000 2.288 405 K HA -0.145 4.170 4.320 -0.009 0.000 0.201 405 K C 1.889 178.568 176.600 0.133 0.000 1.048 405 K CA 0.991 57.325 56.287 0.078 0.000 0.956 405 K CB -0.010 32.396 32.500 -0.156 0.000 0.746 405 K HN 0.418 nan 8.250 nan 0.000 0.461 406 W N 1.228 122.694 121.300 0.277 0.000 3.013 406 W HA 0.120 4.774 4.660 -0.011 0.000 0.280 406 W C 0.105 176.835 176.519 0.351 0.000 1.249 406 W CA 0.041 57.575 57.345 0.314 0.000 1.577 406 W CB 0.532 30.137 29.460 0.242 0.000 1.057 406 W HN -0.189 nan 8.180 nan 0.000 0.613 407 T N 1.333 116.134 114.554 0.411 0.000 2.795 407 T HA 0.532 4.876 4.350 -0.009 0.000 0.282 407 T C 0.297 174.873 174.700 -0.206 0.000 0.980 407 T CA -0.379 61.830 62.100 0.182 0.000 1.012 407 T CB 2.065 71.031 68.868 0.162 0.000 0.936 407 T HN -0.044 nan 8.240 nan 0.000 0.457 408 A N 4.939 127.493 122.820 -0.444 0.000 2.520 408 A HA 0.320 4.634 4.320 -0.009 0.000 0.235 408 A C -1.201 175.855 177.584 -0.881 0.000 1.065 408 A CA -0.981 50.372 52.037 -1.141 0.000 0.764 408 A CB -0.213 18.418 19.000 -0.614 0.000 1.002 408 A HN 0.543 nan 8.150 nan 0.000 0.502 409 P HA -0.224 nan 4.420 nan 0.000 0.216 409 P C 1.434 178.378 177.300 -0.593 0.000 1.153 409 P CA 1.713 64.415 63.100 -0.662 0.000 0.858 409 P CB 0.096 31.434 31.700 -0.603 0.000 0.789 410 E N 0.021 119.893 120.200 -0.548 0.000 2.153 410 E HA -0.162 4.182 4.350 -0.009 0.000 0.194 410 E C 1.808 178.097 176.600 -0.518 0.000 0.988 410 E CA 1.720 57.821 56.400 -0.499 0.000 0.811 410 E CB -1.072 28.493 29.700 -0.225 0.000 0.746 410 E HN 0.160 nan 8.360 nan 0.000 0.466 411 A N 1.390 123.829 122.820 -0.636 0.000 1.970 411 A HA 0.067 4.382 4.320 -0.009 0.000 0.216 411 A C 2.336 179.595 177.584 -0.541 0.000 1.170 411 A CA 0.739 52.226 52.037 -0.917 0.000 0.645 411 A CB -0.425 17.519 19.000 -1.760 0.000 0.816 411 A HN 0.228 nan 8.150 nan 0.000 0.447 412 I N 0.005 120.335 120.570 -0.398 0.000 2.353 412 I HA -0.182 3.982 4.170 -0.009 0.000 0.248 412 I C 1.956 177.960 176.117 -0.189 0.000 1.119 412 I CA 0.910 62.108 61.300 -0.171 0.000 1.417 412 I CB -0.274 37.620 38.000 -0.177 0.000 1.078 412 I HN 0.276 nan 8.210 nan 0.000 0.421 413 N N -0.007 118.454 118.700 -0.398 0.000 2.251 413 N HA -0.093 4.641 4.740 -0.009 0.000 0.181 413 N C 1.280 176.633 175.510 -0.261 0.000 1.019 413 N CA 1.386 54.147 53.050 -0.482 0.000 0.862 413 N CB -0.014 37.904 38.487 -0.949 0.000 0.992 413 N HN 0.335 nan 8.380 nan 0.000 0.429 414 Y N -1.171 119.079 120.300 -0.083 0.000 2.453 414 Y HA 0.403 4.950 4.550 -0.005 0.000 0.247 414 Y C 1.650 177.538 175.900 -0.020 0.000 1.124 414 Y CA -0.325 57.744 58.100 -0.052 0.000 1.243 414 Y CB -0.085 38.333 38.460 -0.070 0.000 1.213 414 Y HN 0.058 nan 8.280 nan 0.000 0.523 415 G N 1.063 109.904 108.800 0.068 0.000 2.162 415 G HA2 -0.305 3.650 3.960 -0.009 0.000 0.260 415 G HA3 -0.305 3.650 3.960 -0.009 0.000 0.260 415 G C 0.336 175.294 174.900 0.095 0.000 0.976 415 G CA 0.569 45.751 45.100 0.136 0.000 0.655 415 G HN 0.482 nan 8.290 nan 0.000 0.533 416 T N -1.048 113.493 114.554 -0.021 0.000 2.749 416 T HA 0.676 5.020 4.350 -0.009 0.000 0.295 416 T C -0.289 174.294 174.700 -0.194 0.000 0.936 416 T CA -0.613 61.491 62.100 0.007 0.000 1.060 416 T CB 1.291 70.194 68.868 0.058 0.000 0.904 416 T HN 0.275 nan 8.240 nan 0.000 0.500 417 F N 2.202 122.128 119.950 -0.040 0.000 2.495 417 F HA 0.661 5.183 4.527 -0.008 0.000 0.327 417 F C 1.005 176.802 175.800 -0.005 0.000 1.103 417 F CA -0.550 57.420 58.000 -0.049 0.000 0.949 417 F CB 2.532 41.481 39.000 -0.085 0.000 1.142 417 F HN 0.954 nan 8.300 nan 0.000 0.457 418 T N -0.427 114.233 114.554 0.177 0.000 2.804 418 T HA 0.347 4.691 4.350 -0.009 0.000 0.290 418 T C 0.492 175.297 174.700 0.175 0.000 1.099 418 T CA -0.621 61.561 62.100 0.138 0.000 1.011 418 T CB 1.133 70.049 68.868 0.080 0.000 1.291 418 T HN 0.394 nan 8.240 nan 0.000 0.523 419 I N 0.916 121.583 120.570 0.161 0.000 2.530 419 I HA -0.032 4.133 4.170 -0.009 0.000 0.257 419 I C 1.951 178.195 176.117 0.211 0.000 1.179 419 I CA 1.455 62.893 61.300 0.229 0.000 1.440 419 I CB -0.614 37.514 38.000 0.212 0.000 1.087 419 I HN 0.552 nan 8.210 nan 0.000 0.440 420 K N -0.161 120.314 120.400 0.126 0.000 2.288 420 K HA 0.075 4.389 4.320 -0.009 0.000 0.201 420 K C 2.105 178.800 176.600 0.158 0.000 1.048 420 K CA 1.013 57.354 56.287 0.089 0.000 0.956 420 K CB -0.369 32.164 32.500 0.055 0.000 0.746 420 K HN 0.320 nan 8.250 nan 0.000 0.461 421 S N 1.815 117.612 115.700 0.161 0.000 2.383 421 S HA -0.116 4.348 4.470 -0.009 0.000 0.227 421 S C 1.353 176.150 174.600 0.328 0.000 1.026 421 S CA 1.249 59.550 58.200 0.169 0.000 0.981 421 S CB -0.127 63.122 63.200 0.083 0.000 0.818 421 S HN 0.266 nan 8.310 nan 0.000 0.472 422 D N 1.212 121.837 120.400 0.375 0.000 2.144 422 D HA -0.016 4.619 4.640 -0.009 0.000 0.200 422 D C 2.056 178.699 176.300 0.571 0.000 0.978 422 D CA 0.558 54.857 54.000 0.499 0.000 0.833 422 D CB -0.466 40.665 40.800 0.551 0.000 0.961 422 D HN 0.166 nan 8.370 nan 0.000 0.470 423 V N 1.049 121.136 119.914 0.288 0.000 2.287 423 V HA -0.225 3.890 4.120 -0.009 0.000 0.248 423 V C 2.197 178.454 176.094 0.272 0.000 1.053 423 V CA 1.460 63.741 62.300 -0.032 0.000 1.027 423 V CB -0.462 31.172 31.823 -0.315 0.000 0.646 423 V HN 0.405 nan 8.190 nan 0.000 0.447 424 W N 1.091 122.502 121.300 0.185 0.000 2.335 424 W HA -0.223 4.435 4.660 -0.004 0.000 0.311 424 W C 2.570 179.327 176.519 0.396 0.000 1.213 424 W CA 2.251 59.782 57.345 0.310 0.000 1.274 424 W CB -0.657 28.954 29.460 0.252 0.000 1.148 424 W HN 0.348 nan 8.180 nan 0.000 0.498 425 S N 0.865 116.989 115.700 0.706 0.000 2.370 425 S HA -0.255 4.210 4.470 -0.009 0.000 0.226 425 S C 1.579 176.467 174.600 0.480 0.000 1.033 425 S CA 1.670 60.233 58.200 0.606 0.000 1.011 425 S CB -1.183 62.343 63.200 0.543 0.000 0.852 425 S HN 0.305 nan 8.310 nan 0.000 0.457 426 F N 2.650 122.801 119.950 0.335 0.000 2.120 426 F HA -0.130 4.391 4.527 -0.010 0.000 0.300 426 F C 2.338 178.203 175.800 0.109 0.000 1.095 426 F CA 1.305 59.455 58.000 0.249 0.000 1.249 426 F CB -1.077 38.135 39.000 0.353 0.000 0.995 426 F HN 0.229 nan 8.300 nan 0.000 0.480 427 G N 0.836 109.627 108.800 -0.014 0.000 2.446 427 G HA2 -0.263 3.691 3.960 -0.009 0.000 0.217 427 G HA3 -0.263 3.691 3.960 -0.009 0.000 0.217 427 G C 1.660 176.564 174.900 0.007 0.000 1.168 427 G CA 1.150 46.046 45.100 -0.340 0.000 0.771 427 G HN 0.356 nan 8.290 nan 0.000 0.551 428 I N 0.734 121.468 120.570 0.274 0.000 2.226 428 I HA -0.071 4.094 4.170 -0.009 0.000 0.245 428 I C 2.686 178.828 176.117 0.043 0.000 1.100 428 I CA 0.677 62.058 61.300 0.134 0.000 1.374 428 I CB -1.206 36.803 38.000 0.016 0.000 1.057 428 I HN 0.185 nan 8.210 nan 0.000 0.413 429 L N 0.427 121.694 121.223 0.074 0.000 2.079 429 L HA -0.206 4.129 4.340 -0.009 0.000 0.210 429 L C 2.566 179.357 176.870 -0.133 0.000 1.081 429 L CA 1.239 56.101 54.840 0.036 0.000 0.752 429 L CB -0.124 41.946 42.059 0.018 0.000 0.896 429 L HN 0.151 nan 8.230 nan 0.000 0.433 430 L N -0.501 120.536 121.223 -0.310 0.000 2.079 430 L HA -0.229 4.105 4.340 -0.009 0.000 0.210 430 L C 2.726 179.519 176.870 -0.129 0.000 1.081 430 L CA 1.865 56.529 54.840 -0.292 0.000 0.752 430 L CB -1.062 40.767 42.059 -0.383 0.000 0.896 430 L HN 0.518 nan 8.230 nan 0.000 0.433 431 T N -3.107 111.406 114.554 -0.068 0.000 2.821 431 T HA -0.180 4.165 4.350 -0.009 0.000 0.267 431 T C 1.549 176.233 174.700 -0.027 0.000 1.046 431 T CA 1.228 63.311 62.100 -0.028 0.000 1.139 431 T CB -0.263 68.589 68.868 -0.027 0.000 0.871 431 T HN 0.416 nan 8.240 nan 0.000 0.454 432 E N 0.878 121.076 120.200 -0.004 0.000 2.150 432 E HA 0.021 4.366 4.350 -0.009 0.000 0.193 432 E C 2.185 178.780 176.600 -0.009 0.000 0.985 432 E CA 1.064 57.487 56.400 0.038 0.000 0.814 432 E CB -0.343 29.436 29.700 0.132 0.000 0.752 432 E HN 0.550 nan 8.360 nan 0.000 0.466 433 I N 0.541 121.081 120.570 -0.050 0.000 2.179 433 I HA -0.219 3.945 4.170 -0.009 0.000 0.242 433 I C 2.440 178.461 176.117 -0.161 0.000 1.088 433 I CA 0.806 62.044 61.300 -0.103 0.000 1.357 433 I CB -0.093 37.849 38.000 -0.097 0.000 1.051 433 I HN 0.015 nan 8.210 nan 0.000 0.409 434 V N 0.565 120.422 119.914 -0.095 0.000 3.041 434 V HA -0.131 3.984 4.120 -0.009 0.000 0.260 434 V C 2.127 178.217 176.094 -0.006 0.000 1.105 434 V CA 2.040 64.301 62.300 -0.067 0.000 1.125 434 V CB -0.441 31.367 31.823 -0.025 0.000 0.730 434 V HN 0.650 nan 8.190 nan 0.000 0.479 435 T N -3.936 110.622 114.554 0.007 0.000 3.105 435 T HA 0.114 4.459 4.350 -0.009 0.000 0.253 435 T C 0.663 175.461 174.700 0.164 0.000 1.047 435 T CA 0.087 62.234 62.100 0.077 0.000 0.944 435 T CB -0.424 68.466 68.868 0.036 0.000 1.016 435 T HN 0.619 nan 8.240 nan 0.000 0.544 436 H N 0.978 120.047 119.070 -0.001 0.000 2.692 436 H HA -0.187 4.363 4.556 -0.009 0.000 0.316 436 H C 1.411 176.744 175.328 0.009 0.000 1.176 436 H CA 0.937 56.982 56.048 -0.006 0.000 1.142 436 H CB -1.718 28.027 29.762 -0.029 0.000 1.475 436 H HN 0.913 nan 8.280 nan 0.000 0.423 437 G N 0.049 108.902 108.800 0.090 0.000 2.144 437 G HA2 -0.305 3.650 3.960 -0.009 0.000 0.218 437 G HA3 -0.305 3.650 3.960 -0.009 0.000 0.218 437 G C 0.305 175.270 174.900 0.107 0.000 0.988 437 G CA 0.297 45.456 45.100 0.098 0.000 0.659 437 G HN 0.645 nan 8.290 nan 0.000 0.522 438 R N 0.284 120.837 120.500 0.088 0.000 2.643 438 R HA 0.474 4.809 4.340 -0.009 0.000 0.270 438 R C 0.952 177.304 176.300 0.086 0.000 1.061 438 R CA -0.562 55.583 56.100 0.074 0.000 1.107 438 R CB 0.135 30.462 30.300 0.045 0.000 0.999 438 R HN 0.277 nan 8.270 nan 0.000 0.460 439 I N 6.034 126.661 120.570 0.095 0.000 2.752 439 I HA -0.007 4.157 4.170 -0.009 0.000 0.289 439 I C -1.718 174.380 176.117 -0.032 0.000 1.197 439 I CA -1.410 59.947 61.300 0.095 0.000 1.432 439 I CB 0.565 38.640 38.000 0.124 0.000 1.359 439 I HN 0.507 nan 8.210 nan 0.000 0.571 440 P HA -0.005 nan 4.420 nan 0.000 0.270 440 P C -1.022 176.194 177.300 -0.140 0.000 1.223 440 P CA -0.012 62.891 63.100 -0.330 0.000 0.785 440 P CB 0.137 31.460 31.700 -0.629 0.000 0.923 441 Y N -1.892 118.308 120.300 -0.167 0.000 3.001 441 Y HA -0.168 4.378 4.550 -0.008 0.000 0.187 441 Y C -1.796 174.058 175.900 -0.076 0.000 1.462 441 Y CA -0.503 57.524 58.100 -0.122 0.000 0.936 441 Y CB -2.669 35.710 38.460 -0.135 0.000 1.337 441 Y HN 0.406 nan 8.280 nan 0.000 0.428 442 P HA 0.099 nan 4.420 nan 0.000 0.260 442 P C 1.089 178.411 177.300 0.036 0.000 1.172 442 P CA 2.224 65.337 63.100 0.021 0.000 0.760 442 P CB 0.564 32.261 31.700 -0.005 0.000 0.773 443 G N 2.156 110.977 108.800 0.035 0.000 2.155 443 G HA2 -0.287 3.668 3.960 -0.009 0.000 0.257 443 G HA3 -0.287 3.668 3.960 -0.009 0.000 0.257 443 G C 0.005 174.924 174.900 0.031 0.000 0.983 443 G CA -0.015 45.102 45.100 0.028 0.000 0.676 443 G HN 0.468 nan 8.290 nan 0.000 0.528 444 M N 1.361 120.987 119.600 0.043 0.000 2.436 444 M HA 0.482 4.957 4.480 -0.009 0.000 0.331 444 M C 0.854 177.160 176.300 0.011 0.000 1.135 444 M CA -0.341 54.975 55.300 0.026 0.000 0.987 444 M CB 1.951 34.567 32.600 0.027 0.000 1.687 444 M HN 0.313 nan 8.290 nan 0.000 0.445 445 T N -1.650 112.901 114.554 -0.005 0.000 2.828 445 T HA 0.242 4.586 4.350 -0.009 0.000 0.290 445 T C 0.932 175.605 174.700 -0.044 0.000 1.019 445 T CA -0.719 61.375 62.100 -0.009 0.000 1.031 445 T CB 0.621 69.486 68.868 -0.005 0.000 1.001 445 T HN 0.590 nan 8.240 nan 0.000 0.531 446 N N 1.848 120.529 118.700 -0.031 0.000 2.061 446 N HA -0.051 4.683 4.740 -0.009 0.000 0.193 446 N C -0.955 174.508 175.510 -0.078 0.000 1.030 446 N CA 1.298 54.314 53.050 -0.056 0.000 0.856 446 N CB -1.797 36.683 38.487 -0.012 0.000 1.023 446 N HN 0.563 nan 8.380 nan 0.000 0.424 447 P HA -0.067 nan 4.420 nan 0.000 0.218 447 P C 1.058 178.319 177.300 -0.066 0.000 1.149 447 P CA 1.177 64.245 63.100 -0.054 0.000 0.817 447 P CB 0.024 31.704 31.700 -0.033 0.000 0.785 448 E N -0.784 119.377 120.200 -0.064 0.000 2.107 448 E HA -0.088 4.256 4.350 -0.009 0.000 0.191 448 E C 1.933 178.467 176.600 -0.109 0.000 0.982 448 E CA 0.836 57.199 56.400 -0.061 0.000 0.809 448 E CB -0.473 29.207 29.700 -0.034 0.000 0.756 448 E HN 0.045 nan 8.360 nan 0.000 0.459 449 V N 1.484 121.280 119.914 -0.196 0.000 2.307 449 V HA -0.255 3.860 4.120 -0.009 0.000 0.245 449 V C 2.240 178.170 176.094 -0.273 0.000 1.045 449 V CA 1.510 63.582 62.300 -0.380 0.000 1.024 449 V CB -0.370 31.056 31.823 -0.662 0.000 0.651 449 V HN 0.249 nan 8.190 nan 0.000 0.449 450 I N -0.414 120.037 120.570 -0.198 0.000 2.163 450 I HA -0.328 3.836 4.170 -0.009 0.000 0.243 450 I C 2.697 178.745 176.117 -0.115 0.000 1.085 450 I CA 1.854 63.065 61.300 -0.148 0.000 1.347 450 I CB -0.467 37.462 38.000 -0.118 0.000 1.044 450 I HN 0.371 nan 8.210 nan 0.000 0.408 451 Q N 0.901 120.644 119.800 -0.096 0.000 2.050 451 Q HA -0.213 4.122 4.340 -0.009 0.000 0.202 451 Q C 2.037 177.985 176.000 -0.087 0.000 0.980 451 Q CA 1.685 57.440 55.803 -0.080 0.000 0.840 451 Q CB -0.133 28.569 28.738 -0.060 0.000 0.898 451 Q HN 0.591 nan 8.270 nan 0.000 0.424 452 N N 0.107 118.771 118.700 -0.060 0.000 2.043 452 N HA -0.172 4.562 4.740 -0.009 0.000 0.193 452 N C 2.111 177.608 175.510 -0.021 0.000 1.037 452 N CA 1.226 54.272 53.050 -0.006 0.000 0.851 452 N CB -0.195 38.357 38.487 0.109 0.000 1.027 452 N HN 0.214 nan 8.380 nan 0.000 0.422 453 L N 1.493 122.704 121.223 -0.021 0.000 2.043 453 L HA -0.191 4.144 4.340 -0.009 0.000 0.212 453 L C 2.029 178.892 176.870 -0.013 0.000 1.075 453 L CA 1.396 56.249 54.840 0.022 0.000 0.752 453 L CB -0.475 41.592 42.059 0.013 0.000 0.891 453 L HN 0.226 nan 8.230 nan 0.000 0.432 454 E N -0.127 120.034 120.200 -0.064 0.000 2.268 454 E HA -0.159 4.186 4.350 -0.009 0.000 0.195 454 E C 2.142 178.684 176.600 -0.097 0.000 0.995 454 E CA 0.513 56.870 56.400 -0.072 0.000 0.836 454 E CB -0.007 29.645 29.700 -0.079 0.000 0.763 454 E HN 0.471 nan 8.360 nan 0.000 0.491 455 R N -0.464 119.935 120.500 -0.168 0.000 2.276 455 R HA 0.026 4.360 4.340 -0.009 0.000 0.203 455 R C 1.319 177.484 176.300 -0.225 0.000 1.017 455 R CA 0.610 56.545 56.100 -0.276 0.000 1.010 455 R CB 0.334 30.297 30.300 -0.562 0.000 0.900 455 R HN 0.265 nan 8.270 nan 0.000 0.469 456 G N -0.524 108.222 108.800 -0.090 0.000 2.176 456 G HA2 -0.254 3.701 3.960 -0.009 0.000 0.232 456 G HA3 -0.254 3.701 3.960 -0.009 0.000 0.232 456 G C -0.188 174.821 174.900 0.181 0.000 0.986 456 G CA -0.417 44.706 45.100 0.038 0.000 0.643 456 G HN 0.126 nan 8.290 nan 0.000 0.522 457 Y N 1.152 121.485 120.300 0.055 0.000 2.379 457 Y HA 0.700 5.245 4.550 -0.007 0.000 0.337 457 Y C 1.315 177.257 175.900 0.069 0.000 1.238 457 Y CA -0.751 57.388 58.100 0.063 0.000 1.405 457 Y CB 0.468 38.957 38.460 0.049 0.000 1.310 457 Y HN 0.123 nan 8.280 nan 0.000 0.569 458 R N 0.841 121.484 120.500 0.238 0.000 2.960 458 R HA 0.370 4.705 4.340 -0.009 0.000 0.249 458 R C -0.423 175.915 176.300 0.064 0.000 1.192 458 R CA -1.581 54.572 56.100 0.088 0.000 1.035 458 R CB 0.995 31.367 30.300 0.120 0.000 1.234 458 R HN 0.778 nan 8.270 nan 0.000 0.493 459 M N 1.536 121.019 119.600 -0.196 0.000 2.260 459 M HA -0.004 4.471 4.480 -0.009 0.000 0.348 459 M C -0.280 176.061 176.300 0.068 0.000 1.342 459 M CA 0.122 55.299 55.300 -0.205 0.000 1.040 459 M CB 0.507 32.681 32.600 -0.710 0.000 1.810 459 M HN 0.166 nan 8.290 nan 0.000 0.453 460 V N 6.659 126.579 119.914 0.011 0.000 2.814 460 V HA -0.080 4.034 4.120 -0.009 0.000 0.307 460 V C 0.748 176.799 176.094 -0.071 0.000 1.089 460 V CA 0.346 62.630 62.300 -0.027 0.000 1.212 460 V CB -0.005 31.780 31.823 -0.063 0.000 0.912 460 V HN 0.814 nan 8.190 nan 0.000 0.497 461 R N 4.800 125.117 120.500 -0.306 0.000 2.549 461 R HA 0.030 4.365 4.340 -0.009 0.000 0.336 461 R C -2.138 174.017 176.300 -0.241 0.000 0.891 461 R CA -0.901 54.862 56.100 -0.561 0.000 1.102 461 R CB -0.336 29.565 30.300 -0.664 0.000 0.899 461 R HN 0.534 nan 8.270 nan 0.000 0.407 462 P HA -0.065 nan 4.420 nan 0.000 0.269 462 P C -0.655 176.595 177.300 -0.084 0.000 1.217 462 P CA 0.021 63.075 63.100 -0.075 0.000 0.783 462 P CB 0.495 32.179 31.700 -0.027 0.000 0.898 463 D N 2.166 122.532 120.400 -0.057 0.000 2.458 463 D HA -0.013 4.622 4.640 -0.009 0.000 0.243 463 D C 0.689 176.969 176.300 -0.034 0.000 1.146 463 D CA 0.649 54.620 54.000 -0.049 0.000 0.877 463 D CB -0.330 40.450 40.800 -0.033 0.000 1.176 463 D HN 0.335 nan 8.370 nan 0.000 0.461 464 N N 0.120 118.796 118.700 -0.041 0.000 2.776 464 N HA -0.204 4.531 4.740 -0.009 0.000 0.250 464 N C -0.523 174.974 175.510 -0.022 0.000 1.112 464 N CA 0.334 53.369 53.050 -0.025 0.000 0.733 464 N CB -1.619 36.866 38.487 -0.004 0.000 1.097 464 N HN 0.410 nan 8.380 nan 0.000 0.558 465 C N 2.166 121.442 119.300 -0.040 0.000 2.325 465 C HA 0.402 4.856 4.460 -0.009 0.000 0.347 465 C C -1.737 173.232 174.990 -0.034 0.000 1.263 465 C CA -1.468 57.535 59.018 -0.025 0.000 1.806 465 C CB -0.177 27.551 27.740 -0.019 0.000 2.405 465 C HN 0.168 nan 8.230 nan 0.000 0.537 466 P HA 0.078 nan 4.420 nan 0.000 0.265 466 P C 0.508 177.784 177.300 -0.040 0.000 1.193 466 P CA 0.531 63.595 63.100 -0.060 0.000 0.765 466 P CB 0.535 32.176 31.700 -0.097 0.000 0.823 467 E N 2.543 122.716 120.200 -0.045 0.000 2.153 467 E HA -0.222 4.122 4.350 -0.009 0.000 0.194 467 E C 1.267 177.874 176.600 0.012 0.000 0.988 467 E CA 1.605 58.012 56.400 0.011 0.000 0.811 467 E CB -0.258 29.440 29.700 -0.003 0.000 0.746 467 E HN 0.494 nan 8.360 nan 0.000 0.466 468 E N -0.380 119.752 120.200 -0.115 0.000 2.085 468 E HA -0.198 4.146 4.350 -0.009 0.000 0.194 468 E C 1.986 178.569 176.600 -0.028 0.000 0.994 468 E CA 1.183 57.463 56.400 -0.199 0.000 0.801 468 E CB -0.199 29.070 29.700 -0.719 0.000 0.743 468 E HN 0.232 nan 8.360 nan 0.000 0.453 469 L N 0.133 121.337 121.223 -0.033 0.000 2.056 469 L HA -0.179 4.155 4.340 -0.009 0.000 0.207 469 L C 2.239 179.142 176.870 0.055 0.000 1.078 469 L CA 1.609 56.520 54.840 0.119 0.000 0.749 469 L CB -0.567 41.536 42.059 0.074 0.000 0.901 469 L HN 0.126 nan 8.230 nan 0.000 0.433 470 Y N -0.084 120.177 120.300 -0.065 0.000 2.165 470 Y HA -0.282 4.262 4.550 -0.009 0.000 0.286 470 Y C 2.524 178.358 175.900 -0.110 0.000 1.155 470 Y CA 1.922 59.967 58.100 -0.091 0.000 1.164 470 Y CB -0.178 38.252 38.460 -0.051 0.000 0.978 470 Y HN 0.317 nan 8.280 nan 0.000 0.513 471 Q N -0.426 119.324 119.800 -0.083 0.000 2.167 471 Q HA -0.150 4.184 4.340 -0.009 0.000 0.202 471 Q C 2.353 178.255 176.000 -0.163 0.000 0.970 471 Q CA 1.224 56.947 55.803 -0.134 0.000 0.855 471 Q CB -0.749 27.993 28.738 0.006 0.000 0.911 471 Q HN 0.506 nan 8.270 nan 0.000 0.438 472 L N 0.280 121.455 121.223 -0.081 0.000 2.017 472 L HA -0.133 4.201 4.340 -0.009 0.000 0.208 472 L C 2.221 178.888 176.870 -0.338 0.000 1.073 472 L CA 1.547 56.331 54.840 -0.093 0.000 0.745 472 L CB -0.538 41.549 42.059 0.047 0.000 0.894 472 L HN 0.163 nan 8.230 nan 0.000 0.432 473 M N -1.031 118.247 119.600 -0.538 0.000 2.088 473 M HA -0.322 4.152 4.480 -0.009 0.000 0.256 473 M C 2.354 177.797 176.300 -1.427 0.000 1.071 473 M CA 2.064 56.674 55.300 -1.150 0.000 1.097 473 M CB -0.551 31.281 32.600 -1.281 0.000 1.315 473 M HN 0.183 nan 8.290 nan 0.000 0.406 474 R N 0.273 120.221 120.500 -0.921 0.000 2.091 474 R HA -0.137 4.198 4.340 -0.009 0.000 0.238 474 R C 2.167 178.269 176.300 -0.331 0.000 1.136 474 R CA 1.369 57.165 56.100 -0.506 0.000 0.959 474 R CB -0.731 29.368 30.300 -0.334 0.000 0.856 474 R HN 0.438 nan 8.270 nan 0.000 0.437 475 L N 0.005 121.049 121.223 -0.300 0.000 2.042 475 L HA -0.264 4.071 4.340 -0.009 0.000 0.210 475 L C 2.589 179.336 176.870 -0.205 0.000 1.076 475 L CA 1.216 55.944 54.840 -0.187 0.000 0.749 475 L CB -0.705 41.279 42.059 -0.125 0.000 0.893 475 L HN 0.341 nan 8.230 nan 0.000 0.432 476 C N -1.196 117.885 119.300 -0.364 0.000 2.419 476 C HA -0.145 4.309 4.460 -0.009 0.000 0.283 476 C C 1.860 176.742 174.990 -0.179 0.000 1.373 476 C CA 0.045 58.877 59.018 -0.310 0.000 1.781 476 C CB -1.077 26.395 27.740 -0.447 0.000 1.886 476 C HN 0.655 nan 8.230 nan 0.000 0.520 477 W N 1.094 122.198 121.300 -0.326 0.000 3.102 477 W HA 0.302 4.957 4.660 -0.009 0.000 0.401 477 W C 0.671 177.167 176.519 -0.040 0.000 1.070 477 W CA -1.170 55.839 57.345 -0.561 0.000 1.921 477 W CB -0.817 28.095 29.460 -0.913 0.000 1.118 477 W HN 0.302 nan 8.180 nan 0.000 0.647 478 K N 1.143 121.665 120.400 0.203 0.000 2.469 478 K HA -0.094 4.221 4.320 -0.009 0.000 0.274 478 K C 1.252 178.019 176.600 0.278 0.000 0.983 478 K CA 0.287 56.684 56.287 0.185 0.000 0.974 478 K CB 1.242 33.793 32.500 0.085 0.000 0.913 478 K HN -0.113 nan 8.250 nan 0.000 0.493 479 E N 2.994 123.317 120.200 0.204 0.000 2.033 479 E HA -0.190 4.155 4.350 -0.009 0.000 0.199 479 E C -0.103 176.569 176.600 0.120 0.000 1.011 479 E CA 1.647 58.148 56.400 0.168 0.000 0.815 479 E CB 0.220 29.983 29.700 0.105 0.000 0.755 479 E HN 0.330 nan 8.360 nan 0.000 0.451 480 R N 0.357 120.909 120.500 0.087 0.000 2.389 480 R HA 0.103 4.438 4.340 -0.009 0.000 0.295 480 R C -1.837 174.503 176.300 0.066 0.000 1.075 480 R CA -1.257 54.879 56.100 0.059 0.000 1.005 480 R CB 0.462 30.784 30.300 0.037 0.000 0.987 480 R HN 0.171 nan 8.270 nan 0.000 0.452 481 P HA -0.249 nan 4.420 nan 0.000 0.216 481 P C 1.002 178.321 177.300 0.033 0.000 1.153 481 P CA 1.313 64.445 63.100 0.053 0.000 0.858 481 P CB 0.163 31.882 31.700 0.031 0.000 0.789 482 E N -0.696 119.514 120.200 0.017 0.000 2.418 482 E HA -0.165 4.179 4.350 -0.009 0.000 0.197 482 E C 0.689 177.278 176.600 -0.018 0.000 1.026 482 E CA 1.085 57.484 56.400 -0.002 0.000 0.862 482 E CB -0.835 28.863 29.700 -0.003 0.000 0.799 482 E HN 0.239 nan 8.360 nan 0.000 0.518 483 D N 1.062 121.458 120.400 -0.007 0.000 2.347 483 D HA 0.043 4.677 4.640 -0.009 0.000 0.213 483 D C 0.314 176.585 176.300 -0.048 0.000 0.985 483 D CA 0.230 54.215 54.000 -0.026 0.000 0.879 483 D CB 0.071 40.868 40.800 -0.004 0.000 0.919 483 D HN 0.156 nan 8.370 nan 0.000 0.526 484 R N 1.632 122.115 120.500 -0.028 0.000 2.594 484 R HA 0.217 4.551 4.340 -0.009 0.000 0.272 484 R C -2.111 174.115 176.300 -0.124 0.000 1.074 484 R CA -1.196 54.871 56.100 -0.054 0.000 1.105 484 R CB 0.235 30.539 30.300 0.005 0.000 1.008 484 R HN 0.040 nan 8.270 nan 0.000 0.472 485 P HA -0.015 nan 4.420 nan 0.000 0.272 485 P C -0.302 176.877 177.300 -0.202 0.000 1.240 485 P CA -0.334 62.630 63.100 -0.226 0.000 0.791 485 P CB 0.459 32.047 31.700 -0.187 0.000 0.978 486 T N -1.989 112.483 114.554 -0.136 0.000 2.860 486 T HA 0.156 4.500 4.350 -0.009 0.000 0.299 486 T C 1.028 175.655 174.700 -0.121 0.000 1.045 486 T CA -0.107 61.934 62.100 -0.098 0.000 1.071 486 T CB -0.175 68.698 68.868 0.008 0.000 0.985 486 T HN 0.115 nan 8.240 nan 0.000 0.537 487 F N 0.314 120.236 119.950 -0.046 0.000 2.293 487 F HA 0.071 4.592 4.527 -0.010 0.000 0.300 487 F C 2.312 178.052 175.800 -0.099 0.000 1.086 487 F CA 1.206 59.127 58.000 -0.132 0.000 1.375 487 F CB -0.611 38.289 39.000 -0.167 0.000 1.045 487 F HN 0.699 nan 8.300 nan 0.000 0.516 488 D N -1.020 119.459 120.400 0.131 0.000 2.117 488 D HA -0.268 4.366 4.640 -0.009 0.000 0.197 488 D C 2.155 178.485 176.300 0.051 0.000 0.987 488 D CA 1.170 55.216 54.000 0.076 0.000 0.829 488 D CB -0.320 40.523 40.800 0.072 0.000 0.961 488 D HN 0.347 nan 8.370 nan 0.000 0.460 489 Y N 0.711 120.981 120.300 -0.049 0.000 2.145 489 Y HA -0.129 4.416 4.550 -0.009 0.000 0.286 489 Y C 2.031 177.869 175.900 -0.103 0.000 1.145 489 Y CA 1.528 59.584 58.100 -0.074 0.000 1.148 489 Y CB -0.378 38.032 38.460 -0.083 0.000 0.981 489 Y HN -0.010 nan 8.280 nan 0.000 0.507 490 L N 0.255 121.467 121.223 -0.017 0.000 2.043 490 L HA -0.282 4.053 4.340 -0.009 0.000 0.212 490 L C 2.822 179.589 176.870 -0.173 0.000 1.075 490 L CA 1.928 56.698 54.840 -0.116 0.000 0.752 490 L CB -0.664 41.334 42.059 -0.102 0.000 0.891 490 L HN 0.214 nan 8.230 nan 0.000 0.432 491 R N 0.276 120.706 120.500 -0.116 0.000 2.070 491 R HA -0.199 4.136 4.340 -0.009 0.000 0.233 491 R C 2.593 178.811 176.300 -0.137 0.000 1.137 491 R CA 2.099 58.143 56.100 -0.094 0.000 0.945 491 R CB -0.314 29.958 30.300 -0.047 0.000 0.845 491 R HN 0.486 nan 8.270 nan 0.000 0.430 492 S N -0.192 115.403 115.700 -0.175 0.000 2.383 492 S HA -0.080 4.384 4.470 -0.009 0.000 0.227 492 S C 2.129 176.548 174.600 -0.302 0.000 1.026 492 S CA 1.329 59.416 58.200 -0.189 0.000 0.981 492 S CB -0.514 62.588 63.200 -0.164 0.000 0.818 492 S HN 0.183 nan 8.310 nan 0.000 0.472 493 V N 2.159 121.768 119.914 -0.507 0.000 2.295 493 V HA -0.113 4.002 4.120 -0.009 0.000 0.246 493 V C 2.588 178.242 176.094 -0.734 0.000 1.049 493 V CA 1.905 63.794 62.300 -0.685 0.000 1.024 493 V CB -0.846 30.450 31.823 -0.879 0.000 0.648 493 V HN 0.461 nan 8.190 nan 0.000 0.447 494 L N -0.468 120.459 121.223 -0.493 0.000 2.141 494 L HA -0.168 4.167 4.340 -0.009 0.000 0.209 494 L C 2.493 179.345 176.870 -0.031 0.000 1.094 494 L CA 1.476 56.150 54.840 -0.278 0.000 0.763 494 L CB -0.590 41.425 42.059 -0.075 0.000 0.908 494 L HN 0.365 nan 8.230 nan 0.000 0.437 495 E N -0.074 120.112 120.200 -0.022 0.000 2.110 495 E HA -0.218 4.127 4.350 -0.009 0.000 0.193 495 E C 1.682 178.358 176.600 0.126 0.000 0.988 495 E CA 1.190 57.663 56.400 0.123 0.000 0.804 495 E CB -0.007 29.739 29.700 0.077 0.000 0.745 495 E HN 0.432 nan 8.360 nan 0.000 0.458 496 D N -0.010 120.399 120.400 0.016 0.000 2.117 496 D HA -0.133 4.501 4.640 -0.009 0.000 0.197 496 D C 1.654 178.089 176.300 0.225 0.000 0.987 496 D CA 0.810 54.849 54.000 0.064 0.000 0.829 496 D CB -0.157 40.648 40.800 0.009 0.000 0.961 496 D HN 0.089 nan 8.370 nan 0.000 0.460 497 F N 0.341 120.316 119.950 0.041 0.000 2.134 497 F HA -0.115 4.406 4.527 -0.009 0.000 0.299 497 F C 2.198 178.060 175.800 0.103 0.000 1.097 497 F CA 0.164 58.197 58.000 0.054 0.000 1.264 497 F CB -1.261 37.772 39.000 0.056 0.000 1.001 497 F HN -0.048 nan 8.300 nan 0.000 0.479 498 F N 1.735 121.797 119.950 0.187 0.000 2.075 498 F HA -0.200 4.321 4.527 -0.009 0.000 0.297 498 F C 2.631 178.474 175.800 0.072 0.000 1.113 498 F CA 2.221 60.284 58.000 0.104 0.000 1.218 498 F CB -1.191 37.851 39.000 0.069 0.000 0.984 498 F HN 0.014 nan 8.300 nan 0.000 0.472 499 T N -1.500 112.889 114.554 -0.275 0.000 3.007 499 T HA 0.074 4.418 4.350 -0.009 0.000 0.270 499 T C 1.790 176.368 174.700 -0.204 0.000 1.107 499 T CA 0.785 62.655 62.100 -0.383 0.000 1.118 499 T CB -0.811 67.942 68.868 -0.191 0.000 0.889 499 T HN 0.300 nan 8.240 nan 0.000 0.506 500 A N 1.620 124.392 122.820 -0.081 0.000 2.308 500 A HA 0.309 4.623 4.320 -0.009 0.000 0.217 500 A C 1.831 179.391 177.584 -0.041 0.000 1.216 500 A CA 0.497 52.509 52.037 -0.041 0.000 0.864 500 A CB -0.296 18.710 19.000 0.011 0.000 0.902 500 A HN 0.597 nan 8.150 nan 0.000 0.499 501 T N -2.877 111.650 114.554 -0.045 0.000 3.256 501 T HA 0.597 4.942 4.350 -0.009 0.000 0.249 501 T C -0.059 174.625 174.700 -0.028 0.000 0.975 501 T CA 0.719 62.811 62.100 -0.013 0.000 1.011 501 T CB -0.197 68.701 68.868 0.050 0.000 1.127 501 T HN 0.658 nan 8.240 nan 0.000 0.543 502 E N 0.000 120.160 120.200 -0.067 0.000 2.725 502 E HA 0.000 4.345 4.350 -0.009 0.000 0.291 502 E CA 0.000 56.366 56.400 -0.056 0.000 0.976 502 E CB 0.000 29.640 29.700 -0.101 0.000 0.812 502 E HN 0.000 nan 8.360 nan 0.000 0.440