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 1yol_1_B DATA FIRST_RESID 261 DATA SEQUENCE AWEIPRESLR LEVKLGQGXX GEVWMGTWNG TTRVAIKTLK PGTMSPEAFL DATA SEQUENCE QEAQVMKKLR HEKLVQLYAV VSEEPIYIVT EYMNKGSLLD FLKGETGKYL DATA SEQUENCE RLPQLVDMSA QIASGMAYVE RMNYVHRDLR AANILVGENL VCKVADXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXPIKW TAPEAALYGR FTIKSDVWSF GILLTELTTK DATA SEQUENCE GRVPYPGMVN REVLDQVERG YRMPCPPECP ESLHDLMCQC WRKEPEERPT DATA SEQUENCE FEYLQAFLED YFTSTEPQYQ PGENL 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 261 A HA 0.000 nan 4.320 nan 0.000 0.244 261 A C 0.000 177.514 177.584 -0.116 0.000 1.274 261 A CA 0.000 51.989 52.037 -0.080 0.000 0.836 261 A CB 0.000 18.887 19.000 -0.189 0.000 0.831 262 W N 1.759 123.082 121.300 0.038 0.000 2.800 262 W HA 0.370 4.968 4.660 -0.102 0.000 0.249 262 W C 0.884 177.419 176.519 0.026 0.000 1.294 262 W CA 0.821 58.184 57.345 0.030 0.000 1.402 262 W CB 0.295 29.761 29.460 0.010 0.000 1.126 262 W HN 0.383 nan 8.180 nan 0.000 0.652 263 E N 1.717 122.045 120.200 0.213 0.000 2.360 263 E HA 0.251 4.535 4.350 -0.110 0.000 0.269 263 E C -0.159 176.521 176.600 0.133 0.000 1.022 263 E CA 0.054 56.542 56.400 0.146 0.000 0.887 263 E CB 0.166 29.931 29.700 0.109 0.000 0.990 263 E HN 0.212 nan 8.360 nan 0.000 0.426 264 I N 0.671 121.311 120.570 0.115 0.000 2.969 264 I HA 0.662 4.766 4.170 -0.110 0.000 0.307 264 I C -2.458 173.712 176.117 0.087 0.000 1.149 264 I CA -2.755 58.632 61.300 0.146 0.000 1.008 264 I CB 2.255 40.391 38.000 0.226 0.000 1.232 264 I HN 0.318 nan 8.210 nan 0.000 0.435 265 P HA 0.274 nan 4.420 nan 0.000 0.271 265 P C -0.157 177.142 177.300 -0.002 0.000 1.218 265 P CA -0.267 62.856 63.100 0.038 0.000 0.780 265 P CB 0.993 32.717 31.700 0.040 0.000 0.901 266 R N 1.173 121.638 120.500 -0.059 0.000 2.193 266 R HA -0.137 4.137 4.340 -0.110 0.000 0.229 266 R C 1.388 177.615 176.300 -0.122 0.000 1.110 266 R CA 1.423 57.432 56.100 -0.151 0.000 0.988 266 R CB -0.146 30.052 30.300 -0.171 0.000 0.871 266 R HN 0.560 nan 8.270 nan 0.000 0.458 267 E N -0.195 119.972 120.200 -0.054 0.000 2.371 267 E HA -0.070 4.215 4.350 -0.110 0.000 0.194 267 E C 1.692 178.292 176.600 0.001 0.000 1.012 267 E CA 1.036 57.415 56.400 -0.035 0.000 0.860 267 E CB 0.094 29.781 29.700 -0.022 0.000 0.811 267 E HN 0.247 nan 8.360 nan 0.000 0.502 268 S N 0.331 116.059 115.700 0.048 0.000 2.474 268 S HA -0.023 4.381 4.470 -0.110 0.000 0.235 268 S C 0.759 175.472 174.600 0.189 0.000 0.997 268 S CA 0.306 58.587 58.200 0.135 0.000 0.949 268 S CB -0.216 63.141 63.200 0.261 0.000 0.766 268 S HN 0.098 nan 8.310 nan 0.000 0.517 269 L N 2.200 123.472 121.223 0.080 0.000 2.295 269 L HA 0.536 4.811 4.340 -0.110 0.000 0.285 269 L C 0.156 177.014 176.870 -0.019 0.000 1.035 269 L CA -0.615 54.251 54.840 0.042 0.000 0.806 269 L CB 1.152 43.165 42.059 -0.077 0.000 1.214 269 L HN 0.072 nan 8.230 nan 0.000 0.426 270 R N 3.971 124.475 120.500 0.007 0.000 2.409 270 R HA 0.439 4.713 4.340 -0.110 0.000 0.313 270 R C -1.343 174.937 176.300 -0.034 0.000 0.953 270 R CA -1.046 55.037 56.100 -0.029 0.000 0.849 270 R CB 2.004 32.303 30.300 -0.001 0.000 1.171 270 R HN 0.356 nan 8.270 nan 0.000 0.458 271 L N 3.378 124.525 121.223 -0.126 0.000 2.295 271 L HA 0.198 4.473 4.340 -0.110 0.000 0.288 271 L C 1.415 178.289 176.870 0.008 0.000 1.079 271 L CA 0.489 55.228 54.840 -0.168 0.000 0.830 271 L CB 0.669 42.295 42.059 -0.722 0.000 1.200 271 L HN 0.583 nan 8.230 nan 0.000 0.438 272 E N 1.744 122.065 120.200 0.202 0.000 2.079 272 E HA 0.155 4.439 4.350 -0.110 0.000 0.191 272 E C -0.390 176.424 176.600 0.357 0.000 0.961 272 E CA 0.530 57.058 56.400 0.213 0.000 0.823 272 E CB 0.575 30.338 29.700 0.104 0.000 0.789 272 E HN 0.303 nan 8.360 nan 0.000 0.459 273 V N 1.739 121.881 119.914 0.380 0.000 2.569 273 V HA 0.178 4.232 4.120 -0.110 0.000 0.301 273 V C -0.621 175.432 176.094 -0.067 0.000 1.044 273 V CA -0.992 61.401 62.300 0.156 0.000 0.874 273 V CB 1.816 33.673 31.823 0.057 0.000 1.002 273 V HN 0.025 nan 8.190 nan 0.000 0.424 274 K N 3.302 123.308 120.400 -0.657 0.000 2.368 274 K HA 0.409 4.663 4.320 -0.110 0.000 0.282 274 K C 0.356 176.663 176.600 -0.488 0.000 1.035 274 K CA -0.166 55.418 56.287 -1.172 0.000 0.973 274 K CB 0.752 32.398 32.500 -1.423 0.000 0.957 274 K HN 0.654 nan 8.250 nan 0.000 0.474 275 L N 2.391 123.405 121.223 -0.349 0.000 2.425 275 L HA 0.325 4.600 4.340 -0.110 0.000 0.215 275 L C 1.018 177.812 176.870 -0.125 0.000 1.065 275 L CA 0.028 54.787 54.840 -0.135 0.000 0.842 275 L CB 0.595 42.649 42.059 -0.009 0.000 1.033 275 L HN 0.825 nan 8.230 nan 0.000 0.474 276 G N -0.635 108.068 108.800 -0.162 0.000 2.523 276 G HA2 0.502 4.397 3.960 -0.110 0.000 0.291 276 G HA3 0.502 4.397 3.960 -0.110 0.000 0.291 276 G C -2.147 172.695 174.900 -0.096 0.000 1.450 276 G CA -0.276 44.762 45.100 -0.103 0.000 0.790 276 G HN -0.109 nan 8.290 nan 0.000 0.496 277 Q N -1.035 118.729 119.800 -0.060 0.000 2.472 277 Q HA 0.665 4.939 4.340 -0.110 0.000 0.281 277 Q C -0.354 175.632 176.000 -0.024 0.000 0.997 277 Q CA 0.212 55.990 55.803 -0.041 0.000 0.828 277 Q CB 2.318 31.023 28.738 -0.055 0.000 1.443 277 Q HN 2.242 nan 8.270 nan 0.000 0.390 282 E N -1.689 118.539 120.200 0.045 0.000 2.423 282 E HA 0.705 4.989 4.350 -0.110 0.000 0.269 282 E C -1.417 175.280 176.600 0.162 0.000 0.948 282 E CA -0.860 55.601 56.400 0.101 0.000 0.802 282 E CB 3.113 32.944 29.700 0.219 0.000 1.339 282 E HN 0.342 nan 8.360 nan 0.000 0.445 283 V N 0.898 120.887 119.914 0.125 0.000 2.686 283 V HA 0.446 4.500 4.120 -0.110 0.000 0.306 283 V C -1.559 174.614 176.094 0.132 0.000 1.065 283 V CA -0.866 61.541 62.300 0.178 0.000 0.894 283 V CB 1.071 32.948 31.823 0.089 0.000 1.004 283 V HN 0.600 nan 8.190 nan 0.000 0.424 284 W N 3.156 124.480 121.300 0.039 0.000 2.864 284 W HA 0.723 5.316 4.660 -0.112 0.000 0.343 284 W C 0.040 176.570 176.519 0.018 0.000 1.109 284 W CA -0.801 56.565 57.345 0.034 0.000 1.192 284 W CB 1.956 31.436 29.460 0.034 0.000 1.426 284 W HN 0.468 nan 8.180 nan 0.000 0.529 285 M N 2.530 122.245 119.600 0.192 0.000 2.235 285 M HA 0.656 5.070 4.480 -0.110 0.000 0.351 285 M C 0.268 176.589 176.300 0.034 0.000 1.178 285 M CA 0.782 56.043 55.300 -0.065 0.000 1.143 285 M CB 0.468 32.888 32.600 -0.300 0.000 1.530 285 M HN 0.651 nan 8.290 nan 0.000 0.461 286 G N 2.109 110.877 108.800 -0.053 0.000 2.634 286 G HA2 0.551 4.445 3.960 -0.110 0.000 0.309 286 G HA3 0.551 4.445 3.960 -0.110 0.000 0.309 286 G C -1.737 173.178 174.900 0.025 0.000 1.299 286 G CA -0.508 44.605 45.100 0.022 0.000 0.798 286 G HN 0.606 nan 8.290 nan 0.000 0.490 287 T N -0.251 114.348 114.554 0.075 0.000 2.900 287 T HA 0.554 4.838 4.350 -0.110 0.000 0.295 287 T C -1.980 172.858 174.700 0.230 0.000 1.044 287 T CA -0.179 61.996 62.100 0.124 0.000 0.995 287 T CB 2.209 71.120 68.868 0.071 0.000 1.072 287 T HN 0.607 nan 8.240 nan 0.000 0.473 288 W N 2.777 124.099 121.300 0.037 0.000 2.683 288 W HA 0.446 5.042 4.660 -0.106 0.000 0.329 288 W C -0.092 176.439 176.519 0.020 0.000 1.037 288 W CA -1.482 55.887 57.345 0.040 0.000 1.232 288 W CB -0.271 29.245 29.460 0.094 0.000 1.390 288 W HN 0.945 nan 8.180 nan 0.000 0.465 289 N N 3.890 122.547 118.700 -0.072 0.000 2.708 289 N HA -0.225 4.449 4.740 -0.110 0.000 0.249 289 N C 1.140 176.580 175.510 -0.116 0.000 1.097 289 N CA 1.112 54.041 53.050 -0.202 0.000 0.710 289 N CB -1.009 37.193 38.487 -0.474 0.000 1.032 289 N HN 1.172 nan 8.380 nan 0.000 0.551 290 G N -1.315 107.467 108.800 -0.030 0.000 2.205 290 G HA2 -0.428 3.466 3.960 -0.110 0.000 0.269 290 G HA3 -0.428 3.466 3.960 -0.110 0.000 0.269 290 G C 0.881 175.766 174.900 -0.026 0.000 0.977 290 G CA 1.940 47.029 45.100 -0.019 0.000 0.652 290 G HN 0.805 nan 8.290 nan 0.000 0.539 291 T N -4.419 110.106 114.554 -0.048 0.000 2.954 291 T HA 0.382 4.666 4.350 -0.110 0.000 0.252 291 T C 0.746 175.445 174.700 -0.002 0.000 0.983 291 T CA 1.131 63.205 62.100 -0.042 0.000 0.941 291 T CB 0.700 69.514 68.868 -0.090 0.000 1.141 291 T HN 0.430 nan 8.240 nan 0.000 0.500 292 T N 2.751 117.325 114.554 0.034 0.000 2.772 292 T HA 0.583 4.867 4.350 -0.110 0.000 0.288 292 T C -0.339 174.486 174.700 0.210 0.000 0.994 292 T CA -0.643 61.539 62.100 0.136 0.000 0.951 292 T CB 1.952 70.937 68.868 0.195 0.000 0.933 292 T HN 0.137 nan 8.240 nan 0.000 0.447 293 R N 2.446 123.052 120.500 0.178 0.000 2.522 293 R HA 0.379 4.653 4.340 -0.110 0.000 0.284 293 R C -0.117 176.321 176.300 0.229 0.000 1.032 293 R CA 0.138 56.321 56.100 0.137 0.000 1.049 293 R CB -0.041 30.337 30.300 0.130 0.000 0.956 293 R HN 0.615 nan 8.270 nan 0.000 0.422 294 V N 0.153 120.145 119.914 0.129 0.000 3.188 294 V HA 0.895 4.949 4.120 -0.110 0.000 0.305 294 V C -0.941 175.196 176.094 0.073 0.000 1.232 294 V CA -1.121 61.273 62.300 0.156 0.000 1.043 294 V CB 2.034 33.986 31.823 0.214 0.000 1.068 294 V HN 0.806 nan 8.190 nan 0.000 0.439 295 A N 2.485 125.370 122.820 0.110 0.000 2.312 295 A HA 0.941 5.195 4.320 -0.110 0.000 0.326 295 A C -0.636 176.997 177.584 0.083 0.000 1.172 295 A CA -0.686 51.436 52.037 0.142 0.000 0.821 295 A CB 0.670 19.774 19.000 0.174 0.000 1.166 295 A HN 0.961 nan 8.150 nan 0.000 0.493 296 I N 1.837 122.489 120.570 0.137 0.000 2.447 296 I HA 0.357 4.461 4.170 -0.110 0.000 0.287 296 I C -0.089 176.129 176.117 0.167 0.000 1.023 296 I CA -0.339 61.044 61.300 0.139 0.000 1.083 296 I CB 1.972 40.071 38.000 0.164 0.000 1.245 296 I HN 0.622 nan 8.210 nan 0.000 0.434 297 K N 5.166 125.637 120.400 0.118 0.000 2.274 297 K HA 0.583 4.837 4.320 -0.110 0.000 0.262 297 K C -0.624 176.025 176.600 0.080 0.000 0.961 297 K CA -0.362 56.001 56.287 0.127 0.000 0.833 297 K CB 1.574 34.145 32.500 0.118 0.000 1.102 297 K HN 0.735 nan 8.250 nan 0.000 0.436 298 T N 1.678 116.220 114.554 -0.019 0.000 2.855 298 T HA 0.413 4.697 4.350 -0.110 0.000 0.281 298 T C -0.505 174.009 174.700 -0.310 0.000 1.007 298 T CA -1.018 60.906 62.100 -0.293 0.000 1.009 298 T CB 1.225 69.831 68.868 -0.437 0.000 0.983 298 T HN 0.430 nan 8.240 nan 0.000 0.455 299 L N 2.146 123.006 121.223 -0.605 0.000 2.275 299 L HA 0.561 4.836 4.340 -0.110 0.000 0.288 299 L C 0.218 176.796 176.870 -0.487 0.000 1.046 299 L CA -0.593 53.702 54.840 -0.908 0.000 0.805 299 L CB 0.974 42.015 42.059 -1.696 0.000 1.193 299 L HN 0.835 nan 8.230 nan 0.000 0.426 300 K N 6.397 126.593 120.400 -0.341 0.000 2.416 300 K HA 0.323 4.578 4.320 -0.110 0.000 0.283 300 K C -2.309 174.176 176.600 -0.192 0.000 1.037 300 K CA -1.411 54.751 56.287 -0.208 0.000 0.995 300 K CB 0.577 32.995 32.500 -0.136 0.000 0.938 300 K HN 0.470 nan 8.250 nan 0.000 0.475 301 P HA 0.105 nan 4.420 nan 0.000 0.274 301 P C -0.148 177.108 177.300 -0.075 0.000 1.231 301 P CA 0.071 63.110 63.100 -0.101 0.000 0.790 301 P CB 0.842 32.501 31.700 -0.068 0.000 0.951 302 G N 0.737 109.501 108.800 -0.060 0.000 2.198 302 G HA2 -0.244 3.650 3.960 -0.110 0.000 0.260 302 G HA3 -0.244 3.650 3.960 -0.110 0.000 0.260 302 G C 0.514 175.386 174.900 -0.047 0.000 1.025 302 G CA 0.807 45.881 45.100 -0.044 0.000 0.769 302 G HN 0.543 nan 8.290 nan 0.000 0.507 303 T N -1.509 113.007 114.554 -0.063 0.000 3.358 303 T HA 0.460 4.744 4.350 -0.110 0.000 0.263 303 T C 0.811 175.478 174.700 -0.056 0.000 0.998 303 T CA 0.828 62.892 62.100 -0.061 0.000 1.130 303 T CB 0.347 69.167 68.868 -0.080 0.000 1.165 303 T HN 0.416 nan 8.240 nan 0.000 0.426 304 M N 1.937 121.491 119.600 -0.078 0.000 2.530 304 M HA 0.601 5.015 4.480 -0.110 0.000 0.307 304 M C -0.773 175.504 176.300 -0.039 0.000 1.161 304 M CA -0.612 54.660 55.300 -0.047 0.000 0.903 304 M CB 2.241 34.819 32.600 -0.038 0.000 1.711 304 M HN 0.195 nan 8.290 nan 0.000 0.451 305 S N 4.541 120.240 115.700 -0.003 0.000 2.544 305 S HA 0.168 4.573 4.470 -0.110 0.000 0.290 305 S C -1.638 172.986 174.600 0.039 0.000 1.276 305 S CA -0.986 57.221 58.200 0.010 0.000 1.075 305 S CB 0.482 63.693 63.200 0.018 0.000 0.849 305 S HN 0.603 nan 8.310 nan 0.000 0.494 306 P HA -0.071 nan 4.420 nan 0.000 0.220 306 P C 0.832 178.194 177.300 0.104 0.000 1.148 306 P CA 0.852 63.995 63.100 0.072 0.000 0.803 306 P CB 0.147 31.868 31.700 0.035 0.000 0.782 307 E N 0.320 120.557 120.200 0.062 0.000 2.152 307 E HA -0.052 4.232 4.350 -0.110 0.000 0.192 307 E C 2.132 178.760 176.600 0.046 0.000 0.983 307 E CA 1.198 57.626 56.400 0.047 0.000 0.818 307 E CB -0.990 28.728 29.700 0.029 0.000 0.758 307 E HN 0.256 nan 8.360 nan 0.000 0.467 308 A N 0.264 123.120 122.820 0.060 0.000 1.970 308 A HA -0.063 4.191 4.320 -0.110 0.000 0.216 308 A C 1.935 179.565 177.584 0.076 0.000 1.170 308 A CA 0.561 52.629 52.037 0.051 0.000 0.645 308 A CB -0.585 18.445 19.000 0.048 0.000 0.816 308 A HN 0.227 nan 8.150 nan 0.000 0.447 309 F N -0.078 119.848 119.950 -0.040 0.000 2.558 309 F HA 0.129 4.592 4.527 -0.106 0.000 0.298 309 F C 1.578 177.346 175.800 -0.055 0.000 1.119 309 F CA 0.876 58.846 58.000 -0.050 0.000 1.451 309 F CB 0.067 39.038 39.000 -0.049 0.000 1.091 309 F HN 0.104 nan 8.300 nan 0.000 0.563 310 L N -0.829 120.408 121.223 0.022 0.000 2.416 310 L HA -0.018 4.256 4.340 -0.110 0.000 0.216 310 L C 2.215 179.028 176.870 -0.096 0.000 1.098 310 L CA 0.385 55.196 54.840 -0.049 0.000 0.840 310 L CB -0.393 41.681 42.059 0.025 0.000 0.981 310 L HN 0.047 nan 8.230 nan 0.000 0.462 311 Q N -0.056 119.701 119.800 -0.072 0.000 2.172 311 Q HA -0.218 4.057 4.340 -0.110 0.000 0.200 311 Q C 1.869 177.797 176.000 -0.121 0.000 0.964 311 Q CA 1.015 56.774 55.803 -0.074 0.000 0.855 311 Q CB 0.043 28.758 28.738 -0.039 0.000 0.918 311 Q HN 0.472 nan 8.270 nan 0.000 0.444 312 E N 0.911 121.006 120.200 -0.176 0.000 2.065 312 E HA -0.227 4.057 4.350 -0.110 0.000 0.201 312 E C 1.592 178.034 176.600 -0.263 0.000 1.016 312 E CA 1.493 57.752 56.400 -0.236 0.000 0.818 312 E CB -0.009 29.481 29.700 -0.349 0.000 0.749 312 E HN 0.295 nan 8.360 nan 0.000 0.453 313 A N 0.235 122.870 122.820 -0.309 0.000 2.169 313 A HA -0.058 4.196 4.320 -0.110 0.000 0.212 313 A C 1.922 179.331 177.584 -0.293 0.000 1.153 313 A CA 0.569 52.413 52.037 -0.321 0.000 0.756 313 A CB -0.170 18.620 19.000 -0.350 0.000 0.813 313 A HN 0.308 nan 8.150 nan 0.000 0.471 314 Q N -0.242 119.434 119.800 -0.207 0.000 2.124 314 Q HA -0.153 4.121 4.340 -0.110 0.000 0.202 314 Q C 2.131 178.053 176.000 -0.130 0.000 0.977 314 Q CA 2.052 57.766 55.803 -0.148 0.000 0.850 314 Q CB -0.386 28.308 28.738 -0.073 0.000 0.901 314 Q HN 0.746 nan 8.270 nan 0.000 0.429 315 V N -2.847 116.987 119.914 -0.132 0.000 2.591 315 V HA -0.134 3.920 4.120 -0.110 0.000 0.249 315 V C 1.943 177.907 176.094 -0.217 0.000 1.053 315 V CA 1.170 63.385 62.300 -0.142 0.000 1.068 315 V CB -0.549 31.195 31.823 -0.133 0.000 0.689 315 V HN 0.287 nan 8.190 nan 0.000 0.462 316 M N 0.268 119.721 119.600 -0.246 0.000 2.213 316 M HA -0.141 4.274 4.480 -0.110 0.000 0.263 316 M C 2.281 178.406 176.300 -0.291 0.000 1.062 316 M CA 1.969 57.111 55.300 -0.262 0.000 1.105 316 M CB -0.437 31.981 32.600 -0.303 0.000 1.385 316 M HN 0.369 nan 8.290 nan 0.000 0.417 317 K N -0.050 120.135 120.400 -0.358 0.000 2.097 317 K HA -0.130 4.124 4.320 -0.110 0.000 0.205 317 K C 1.986 178.594 176.600 0.013 0.000 1.050 317 K CA 1.020 57.121 56.287 -0.310 0.000 0.938 317 K CB -0.008 32.302 32.500 -0.316 0.000 0.718 317 K HN 0.053 nan 8.250 nan 0.000 0.442 318 K N 0.951 121.341 120.400 -0.016 0.000 2.001 318 K HA 0.028 4.282 4.320 -0.110 0.000 0.208 318 K C 0.428 177.069 176.600 0.068 0.000 1.048 318 K CA 0.790 57.106 56.287 0.048 0.000 0.932 318 K CB -0.051 32.469 32.500 0.034 0.000 0.715 318 K HN -0.010 nan 8.250 nan 0.000 0.437 319 L N 1.709 122.929 121.223 -0.006 0.000 2.313 319 L HA 0.273 4.548 4.340 -0.110 0.000 0.282 319 L C -0.163 176.790 176.870 0.138 0.000 1.092 319 L CA -0.499 54.411 54.840 0.118 0.000 0.831 319 L CB 0.859 42.913 42.059 -0.008 0.000 1.159 319 L HN 0.009 nan 8.230 nan 0.000 0.442 320 R N 2.913 123.518 120.500 0.175 0.000 2.507 320 R HA 0.508 4.782 4.340 -0.110 0.000 0.298 320 R C -1.567 174.587 176.300 -0.243 0.000 1.087 320 R CA -0.613 55.500 56.100 0.021 0.000 0.917 320 R CB 0.654 31.016 30.300 0.103 0.000 1.173 320 R HN 0.673 nan 8.270 nan 0.000 0.472 321 H N 0.625 119.455 119.070 -0.401 0.000 3.079 321 H HA 0.231 4.718 4.556 -0.116 0.000 0.356 321 H C -0.149 175.035 175.328 -0.240 0.000 1.221 321 H CA -0.543 55.198 56.048 -0.512 0.000 1.185 321 H CB 1.868 31.013 29.762 -1.028 0.000 1.882 321 H HN 0.553 nan 8.280 nan 0.000 0.543 322 E N 1.834 121.649 120.200 -0.641 0.000 2.331 322 E HA -0.103 4.181 4.350 -0.110 0.000 0.199 322 E C 0.240 176.740 176.600 -0.166 0.000 1.008 322 E CA 0.935 57.133 56.400 -0.336 0.000 0.843 322 E CB 0.277 29.776 29.700 -0.336 0.000 0.761 322 E HN 0.412 nan 8.360 nan 0.000 0.507 323 K N -0.168 120.205 120.400 -0.045 0.000 2.414 323 K HA 0.184 4.438 4.320 -0.110 0.000 0.204 323 K C -0.145 176.517 176.600 0.104 0.000 1.026 323 K CA -0.301 56.041 56.287 0.091 0.000 1.108 323 K CB 0.666 33.269 32.500 0.170 0.000 0.855 323 K HN -0.035 nan 8.250 nan 0.000 0.517 324 L N 0.852 122.123 121.223 0.080 0.000 2.329 324 L HA 0.290 4.564 4.340 -0.110 0.000 0.279 324 L C -0.146 176.717 176.870 -0.011 0.000 1.014 324 L CA -0.854 54.004 54.840 0.030 0.000 0.814 324 L CB 1.878 43.958 42.059 0.035 0.000 1.257 324 L HN -0.238 nan 8.230 nan 0.000 0.424 325 V N 2.811 122.706 119.914 -0.032 0.000 2.540 325 V HA 0.018 4.072 4.120 -0.110 0.000 0.297 325 V C 0.342 176.392 176.094 -0.073 0.000 1.024 325 V CA -0.199 62.062 62.300 -0.065 0.000 1.105 325 V CB 0.615 32.389 31.823 -0.081 0.000 0.938 325 V HN 0.726 nan 8.190 nan 0.000 0.482 326 Q N 4.162 123.922 119.800 -0.066 0.000 2.294 326 Q HA 0.355 4.630 4.340 -0.110 0.000 0.257 326 Q C -0.726 175.236 176.000 -0.062 0.000 0.955 326 Q CA -0.381 55.424 55.803 0.003 0.000 0.936 326 Q CB 1.204 30.040 28.738 0.164 0.000 1.188 326 Q HN 0.660 nan 8.270 nan 0.000 0.420 327 L N 5.182 126.376 121.223 -0.048 0.000 2.455 327 L HA 0.035 4.309 4.340 -0.110 0.000 0.272 327 L C -0.435 176.615 176.870 0.299 0.000 1.174 327 L CA 0.865 55.643 54.840 -0.105 0.000 0.869 327 L CB 0.196 42.008 42.059 -0.412 0.000 1.130 327 L HN 0.738 nan 8.230 nan 0.000 0.474 328 Y N 4.027 124.348 120.300 0.035 0.000 2.559 328 Y HA 0.643 5.132 4.550 -0.101 0.000 0.279 328 Y C 0.826 176.769 175.900 0.071 0.000 1.117 328 Y CA -0.052 58.104 58.100 0.093 0.000 1.263 328 Y CB -0.083 38.274 38.460 -0.172 0.000 1.230 328 Y HN 0.695 nan 8.280 nan 0.000 0.528 329 A N -0.505 122.362 122.820 0.079 0.000 2.567 329 A HA 0.629 4.883 4.320 -0.110 0.000 0.291 329 A C -1.601 175.960 177.584 -0.037 0.000 1.048 329 A CA -0.116 51.931 52.037 0.017 0.000 0.661 329 A CB 0.601 19.333 19.000 -0.445 0.000 1.288 329 A HN 0.153 nan 8.150 nan 0.000 0.424 330 V N -2.029 117.910 119.914 0.041 0.000 3.078 330 V HA 0.939 4.993 4.120 -0.110 0.000 0.311 330 V C -0.993 175.140 176.094 0.065 0.000 1.138 330 V CA -0.869 61.450 62.300 0.032 0.000 1.007 330 V CB 1.713 33.547 31.823 0.018 0.000 1.045 330 V HN 1.210 nan 8.190 nan 0.000 0.432 331 V N 2.394 122.368 119.914 0.099 0.000 2.380 331 V HA 0.394 4.448 4.120 -0.110 0.000 0.286 331 V C 0.787 176.959 176.094 0.130 0.000 1.015 331 V CA 0.316 62.679 62.300 0.106 0.000 0.834 331 V CB 0.853 32.735 31.823 0.099 0.000 1.009 331 V HN 1.045 nan 8.190 nan 0.000 0.428 332 S N 2.357 118.116 115.700 0.099 0.000 2.439 332 S HA 0.089 4.493 4.470 -0.110 0.000 0.224 332 S C 0.675 175.327 174.600 0.087 0.000 1.029 332 S CA 0.206 58.461 58.200 0.091 0.000 0.946 332 S CB 0.145 63.390 63.200 0.074 0.000 0.797 332 S HN 0.806 nan 8.310 nan 0.000 0.504 333 E N 2.070 122.316 120.200 0.077 0.000 2.354 333 E HA 0.117 4.401 4.350 -0.110 0.000 0.269 333 E C -0.398 176.245 176.600 0.072 0.000 1.036 333 E CA -0.111 56.327 56.400 0.063 0.000 0.876 333 E CB 0.530 30.260 29.700 0.050 0.000 1.009 333 E HN 0.378 nan 8.360 nan 0.000 0.416 334 E N 3.368 123.597 120.200 0.049 0.000 2.465 334 E HA 0.010 4.295 4.350 -0.110 0.000 0.260 334 E C -2.070 174.559 176.600 0.047 0.000 0.980 334 E CA -1.102 55.317 56.400 0.031 0.000 0.927 334 E CB -0.074 29.627 29.700 0.002 0.000 0.934 334 E HN 0.195 nan 8.360 nan 0.000 0.459 335 P HA 0.131 nan 4.420 nan 0.000 0.276 335 P C -0.460 176.921 177.300 0.136 0.000 1.243 335 P CA 0.043 63.175 63.100 0.054 0.000 0.768 335 P CB 0.393 32.144 31.700 0.085 0.000 0.856 336 I N 3.595 124.178 120.570 0.021 0.000 2.519 336 I HA 0.161 4.265 4.170 -0.110 0.000 0.287 336 I C -0.146 176.003 176.117 0.053 0.000 1.047 336 I CA -0.107 61.267 61.300 0.123 0.000 1.381 336 I CB 0.296 38.395 38.000 0.165 0.000 1.417 336 I HN 0.307 nan 8.210 nan 0.000 0.540 337 Y N 5.683 126.027 120.300 0.073 0.000 2.406 337 Y HA 0.551 5.036 4.550 -0.109 0.000 0.340 337 Y C -0.231 175.693 175.900 0.040 0.000 0.975 337 Y CA -0.635 57.498 58.100 0.054 0.000 1.056 337 Y CB 1.565 40.020 38.460 -0.009 0.000 1.210 337 Y HN 0.284 nan 8.280 nan 0.000 0.448 338 I N 4.115 124.773 120.570 0.147 0.000 2.377 338 I HA 0.514 4.619 4.170 -0.110 0.000 0.293 338 I C -0.936 175.177 176.117 -0.007 0.000 0.987 338 I CA -1.014 60.296 61.300 0.017 0.000 1.185 338 I CB 1.412 39.373 38.000 -0.066 0.000 1.341 338 I HN 0.225 nan 8.210 nan 0.000 0.455 339 V N 4.733 124.597 119.914 -0.083 0.000 2.448 339 V HA 0.589 4.644 4.120 -0.110 0.000 0.295 339 V C 0.142 176.128 176.094 -0.181 0.000 1.025 339 V CA -0.431 61.791 62.300 -0.130 0.000 0.859 339 V CB 1.615 33.279 31.823 -0.266 0.000 0.988 339 V HN 0.897 nan 8.190 nan 0.000 0.431 340 T N 0.378 114.791 114.554 -0.234 0.000 2.864 340 T HA 0.621 4.905 4.350 -0.110 0.000 0.289 340 T C -0.273 173.990 174.700 -0.728 0.000 1.082 340 T CA -0.837 60.999 62.100 -0.439 0.000 1.009 340 T CB 1.867 70.577 68.868 -0.263 0.000 1.234 340 T HN 0.856 nan 8.240 nan 0.000 0.526 341 E N 0.316 119.873 120.200 -1.071 0.000 2.458 341 E HA 0.044 4.328 4.350 -0.110 0.000 0.264 341 E C -1.235 175.276 176.600 -0.149 0.000 1.097 341 E CA -0.639 55.369 56.400 -0.653 0.000 0.973 341 E CB 0.193 29.708 29.700 -0.309 0.000 0.963 341 E HN 0.618 nan 8.360 nan 0.000 0.451 342 Y N 2.517 122.755 120.300 -0.104 0.000 2.330 342 Y HA 0.284 4.772 4.550 -0.102 0.000 0.336 342 Y C -0.759 175.123 175.900 -0.031 0.000 1.036 342 Y CA -1.418 56.659 58.100 -0.039 0.000 1.125 342 Y CB 1.271 39.746 38.460 0.024 0.000 1.194 342 Y HN 0.455 nan 8.280 nan 0.000 0.469 343 M N 6.850 126.066 119.600 -0.639 0.000 2.036 343 M HA 0.171 4.586 4.480 -0.110 0.000 0.337 343 M C 0.359 176.175 176.300 -0.807 0.000 1.012 343 M CA -0.481 54.496 55.300 -0.537 0.000 0.962 343 M CB 0.775 33.197 32.600 -0.296 0.000 1.423 343 M HN 0.784 nan 8.290 nan 0.000 0.405 344 N N 1.458 119.743 118.700 -0.691 0.000 2.461 344 N HA -0.058 4.616 4.740 -0.110 0.000 0.188 344 N C 0.360 175.724 175.510 -0.244 0.000 1.134 344 N CA 0.418 53.127 53.050 -0.568 0.000 0.878 344 N CB 0.278 38.657 38.487 -0.182 0.000 0.972 344 N HN 0.313 nan 8.380 nan 0.000 0.456 345 K N 0.189 120.432 120.400 -0.261 0.000 2.373 345 K HA 0.256 4.511 4.320 -0.110 0.000 0.202 345 K C 1.004 177.530 176.600 -0.122 0.000 1.025 345 K CA 0.317 56.497 56.287 -0.178 0.000 1.115 345 K CB 0.507 32.754 32.500 -0.423 0.000 0.858 345 K HN 0.313 nan 8.250 nan 0.000 0.525 346 G N 1.955 110.658 108.800 -0.162 0.000 2.547 346 G HA2 -0.328 3.567 3.960 -0.110 0.000 0.271 346 G HA3 -0.328 3.567 3.960 -0.110 0.000 0.271 346 G C -0.120 174.738 174.900 -0.069 0.000 1.209 346 G CA 0.153 45.201 45.100 -0.088 0.000 0.959 346 G HN 0.395 nan 8.290 nan 0.000 0.563 347 S N 0.125 115.818 115.700 -0.011 0.000 2.565 347 S HA 0.508 4.912 4.470 -0.110 0.000 0.274 347 S C 1.678 176.308 174.600 0.049 0.000 1.309 347 S CA 0.235 58.435 58.200 -0.000 0.000 1.043 347 S CB 1.452 64.655 63.200 0.004 0.000 0.939 347 S HN 1.283 nan 8.310 nan 0.000 0.504 348 L N 2.477 123.722 121.223 0.036 0.000 2.013 348 L HA -0.122 4.152 4.340 -0.110 0.000 0.212 348 L C 2.318 179.270 176.870 0.136 0.000 1.073 348 L CA 1.805 56.705 54.840 0.099 0.000 0.753 348 L CB -0.576 41.518 42.059 0.058 0.000 0.890 348 L HN 0.875 nan 8.230 nan 0.000 0.432 349 L N 0.352 121.621 121.223 0.077 0.000 1.989 349 L HA -0.291 3.983 4.340 -0.110 0.000 0.211 349 L C 2.107 179.023 176.870 0.077 0.000 1.071 349 L CA 2.186 57.069 54.840 0.071 0.000 0.749 349 L CB -0.896 41.186 42.059 0.038 0.000 0.890 349 L HN 0.269 nan 8.230 nan 0.000 0.431 350 D N -0.961 119.485 120.400 0.076 0.000 2.123 350 D HA -0.257 4.317 4.640 -0.110 0.000 0.196 350 D C 2.025 178.389 176.300 0.106 0.000 0.992 350 D CA 1.664 55.709 54.000 0.075 0.000 0.833 350 D CB -0.431 40.413 40.800 0.072 0.000 0.954 350 D HN 0.419 nan 8.370 nan 0.000 0.455 351 F N 0.955 120.905 119.950 -0.000 0.000 2.102 351 F HA -0.169 4.292 4.527 -0.111 0.000 0.298 351 F C 2.001 177.807 175.800 0.011 0.000 1.105 351 F CA 0.844 58.847 58.000 0.005 0.000 1.239 351 F CB -0.241 38.758 39.000 -0.001 0.000 0.991 351 F HN -0.126 nan 8.300 nan 0.000 0.474 352 L N 0.679 121.914 121.223 0.019 0.000 2.042 352 L HA -0.213 4.061 4.340 -0.110 0.000 0.210 352 L C 2.265 179.072 176.870 -0.106 0.000 1.076 352 L CA 1.793 56.591 54.840 -0.069 0.000 0.749 352 L CB -1.230 40.849 42.059 0.032 0.000 0.893 352 L HN 0.141 nan 8.230 nan 0.000 0.432 353 K N -1.103 119.265 120.400 -0.054 0.000 2.228 353 K HA 0.040 4.295 4.320 -0.110 0.000 0.202 353 K C 1.277 177.829 176.600 -0.079 0.000 1.051 353 K CA 0.549 56.808 56.287 -0.048 0.000 0.960 353 K CB -0.252 32.243 32.500 -0.008 0.000 0.743 353 K HN 0.391 nan 8.250 nan 0.000 0.458 354 G N 0.618 109.353 108.800 -0.107 0.000 2.535 354 G HA2 -0.033 3.862 3.960 -0.110 0.000 0.282 354 G HA3 -0.033 3.862 3.960 -0.110 0.000 0.282 354 G C 0.234 175.052 174.900 -0.136 0.000 1.350 354 G CA -0.399 44.642 45.100 -0.098 0.000 1.039 354 G HN 0.086 nan 8.290 nan 0.000 0.509 355 E N -1.027 119.124 120.200 -0.081 0.000 2.160 355 E HA -0.135 4.149 4.350 -0.110 0.000 0.195 355 E C 2.626 179.206 176.600 -0.034 0.000 0.991 355 E CA 1.687 58.056 56.400 -0.052 0.000 0.810 355 E CB -0.105 29.605 29.700 0.016 0.000 0.742 355 E HN 0.438 nan 8.360 nan 0.000 0.466 356 T N 0.034 114.542 114.554 -0.077 0.000 2.857 356 T HA -0.067 4.217 4.350 -0.110 0.000 0.266 356 T C 1.978 176.556 174.700 -0.204 0.000 1.048 356 T CA 0.964 63.039 62.100 -0.042 0.000 1.139 356 T CB -0.476 68.299 68.868 -0.155 0.000 0.874 356 T HN 0.350 nan 8.240 nan 0.000 0.455 357 G N 2.627 111.147 108.800 -0.467 0.000 2.475 357 G HA2 -0.320 3.574 3.960 -0.110 0.000 0.220 357 G HA3 -0.320 3.574 3.960 -0.110 0.000 0.220 357 G C 1.471 176.237 174.900 -0.223 0.000 1.125 357 G CA 1.380 46.245 45.100 -0.392 0.000 0.755 357 G HN 0.682 nan 8.290 nan 0.000 0.565 358 K N -0.835 119.403 120.400 -0.269 0.000 2.211 358 K HA -0.054 4.200 4.320 -0.110 0.000 0.203 358 K C 1.869 178.252 176.600 -0.361 0.000 1.050 358 K CA 1.172 57.257 56.287 -0.337 0.000 0.945 358 K CB -0.389 31.843 32.500 -0.447 0.000 0.732 358 K HN 0.370 nan 8.250 nan 0.000 0.451 359 Y N 1.554 121.813 120.300 -0.069 0.000 2.475 359 Y HA 0.203 4.686 4.550 -0.112 0.000 0.289 359 Y C 0.739 176.627 175.900 -0.020 0.000 1.121 359 Y CA -0.305 57.773 58.100 -0.036 0.000 1.257 359 Y CB -0.031 38.411 38.460 -0.029 0.000 1.026 359 Y HN -0.115 nan 8.280 nan 0.000 0.555 360 L N 2.097 123.371 121.223 0.085 0.000 2.525 360 L HA 0.011 4.285 4.340 -0.110 0.000 0.278 360 L C 0.443 177.348 176.870 0.059 0.000 1.218 360 L CA 0.354 55.237 54.840 0.071 0.000 0.878 360 L CB 0.200 42.286 42.059 0.046 0.000 1.127 360 L HN 0.097 nan 8.230 nan 0.000 0.492 361 R N 1.821 122.360 120.500 0.065 0.000 2.939 361 R HA 0.278 4.552 4.340 -0.110 0.000 0.254 361 R C 0.706 177.032 176.300 0.042 0.000 1.123 361 R CA -1.025 55.120 56.100 0.075 0.000 1.020 361 R CB 0.688 31.054 30.300 0.110 0.000 1.206 361 R HN 0.390 nan 8.270 nan 0.000 0.491 362 L N 2.289 123.545 121.223 0.055 0.000 2.043 362 L HA -0.124 4.150 4.340 -0.110 0.000 0.212 362 L C -0.965 175.899 176.870 -0.011 0.000 1.075 362 L CA 2.199 57.053 54.840 0.024 0.000 0.752 362 L CB -1.070 41.023 42.059 0.057 0.000 0.891 362 L HN 0.496 nan 8.230 nan 0.000 0.432 363 P HA -0.181 nan 4.420 nan 0.000 0.215 363 P C 1.366 178.617 177.300 -0.082 0.000 1.153 363 P CA 1.322 64.168 63.100 -0.423 0.000 0.853 363 P CB 0.046 31.372 31.700 -0.624 0.000 0.788 364 Q N -0.857 118.918 119.800 -0.042 0.000 2.083 364 Q HA -0.042 4.232 4.340 -0.110 0.000 0.198 364 Q C 2.209 178.239 176.000 0.050 0.000 0.969 364 Q CA 1.236 57.052 55.803 0.022 0.000 0.838 364 Q CB -1.172 27.597 28.738 0.053 0.000 0.900 364 Q HN 0.225 nan 8.270 nan 0.000 0.436 365 L N -0.631 120.619 121.223 0.045 0.000 2.046 365 L HA -0.156 4.119 4.340 -0.110 0.000 0.208 365 L C 2.144 179.028 176.870 0.024 0.000 1.077 365 L CA 0.744 55.608 54.840 0.040 0.000 0.747 365 L CB -0.521 41.553 42.059 0.024 0.000 0.896 365 L HN 0.097 nan 8.230 nan 0.000 0.432 366 V N 0.117 120.046 119.914 0.025 0.000 2.358 366 V HA -0.314 3.740 4.120 -0.110 0.000 0.246 366 V C 2.167 178.294 176.094 0.055 0.000 1.047 366 V CA 2.170 64.464 62.300 -0.010 0.000 1.035 366 V CB -0.482 31.295 31.823 -0.077 0.000 0.658 366 V HN 0.524 nan 8.190 nan 0.000 0.452 367 D N -0.458 119.996 120.400 0.089 0.000 2.117 367 D HA -0.214 4.360 4.640 -0.110 0.000 0.197 367 D C 2.188 178.532 176.300 0.073 0.000 0.987 367 D CA 1.540 55.590 54.000 0.082 0.000 0.829 367 D CB -0.124 40.715 40.800 0.065 0.000 0.961 367 D HN 0.360 nan 8.370 nan 0.000 0.460 368 M N 0.208 119.847 119.600 0.065 0.000 2.108 368 M HA -0.169 4.245 4.480 -0.110 0.000 0.261 368 M C 2.438 178.794 176.300 0.094 0.000 1.066 368 M CA 1.744 57.083 55.300 0.065 0.000 1.107 368 M CB -0.385 32.253 32.600 0.063 0.000 1.356 368 M HN 0.160 nan 8.290 nan 0.000 0.406 369 S N 0.554 116.314 115.700 0.099 0.000 2.399 369 S HA -0.089 4.316 4.470 -0.110 0.000 0.231 369 S C 2.066 176.866 174.600 0.334 0.000 1.022 369 S CA 1.045 59.361 58.200 0.193 0.000 0.983 369 S CB -0.648 62.617 63.200 0.109 0.000 0.803 369 S HN 0.466 nan 8.310 nan 0.000 0.480 370 A N 1.756 124.697 122.820 0.202 0.000 1.898 370 A HA -0.094 4.160 4.320 -0.110 0.000 0.216 370 A C 2.362 180.026 177.584 0.133 0.000 1.181 370 A CA 1.440 53.574 52.037 0.162 0.000 0.620 370 A CB -0.761 18.305 19.000 0.110 0.000 0.819 370 A HN 0.669 nan 8.150 nan 0.000 0.442 371 Q N -0.593 119.276 119.800 0.115 0.000 2.119 371 Q HA -0.079 4.195 4.340 -0.110 0.000 0.201 371 Q C 1.996 178.058 176.000 0.104 0.000 0.972 371 Q CA 1.457 57.315 55.803 0.092 0.000 0.847 371 Q CB -0.317 28.457 28.738 0.060 0.000 0.903 371 Q HN 0.741 nan 8.270 nan 0.000 0.433 372 I N 0.808 121.466 120.570 0.147 0.000 2.252 372 I HA -0.257 3.847 4.170 -0.110 0.000 0.245 372 I C 2.475 178.649 176.117 0.095 0.000 1.102 372 I CA 0.954 62.349 61.300 0.159 0.000 1.385 372 I CB -0.442 37.722 38.000 0.275 0.000 1.064 372 I HN 0.136 nan 8.210 nan 0.000 0.414 373 A N -0.026 122.873 122.820 0.131 0.000 1.883 373 A HA -0.292 3.963 4.320 -0.110 0.000 0.217 373 A C 2.508 180.059 177.584 -0.055 0.000 1.186 373 A CA 2.430 54.412 52.037 -0.093 0.000 0.624 373 A CB -0.991 17.965 19.000 -0.073 0.000 0.822 373 A HN 0.426 nan 8.150 nan 0.000 0.444 374 S N -0.676 115.043 115.700 0.032 0.000 2.368 374 S HA -0.041 4.364 4.470 -0.110 0.000 0.225 374 S C 2.025 176.629 174.600 0.008 0.000 1.030 374 S CA 1.847 60.088 58.200 0.068 0.000 0.999 374 S CB -0.708 62.581 63.200 0.149 0.000 0.844 374 S HN 0.711 nan 8.310 nan 0.000 0.459 375 G N 1.156 109.955 108.800 -0.003 0.000 2.402 375 G HA2 -0.102 3.792 3.960 -0.110 0.000 0.216 375 G HA3 -0.102 3.792 3.960 -0.110 0.000 0.216 375 G C 1.458 176.239 174.900 -0.197 0.000 1.162 375 G CA 0.851 45.900 45.100 -0.086 0.000 0.777 375 G HN 0.431 nan 8.290 nan 0.000 0.539 376 M N 1.245 120.640 119.600 -0.342 0.000 2.229 376 M HA 0.145 4.559 4.480 -0.110 0.000 0.264 376 M C 2.914 178.899 176.300 -0.524 0.000 1.063 376 M CA 0.844 55.723 55.300 -0.701 0.000 1.114 376 M CB -1.090 30.530 32.600 -1.633 0.000 1.387 376 M HN 0.313 nan 8.290 nan 0.000 0.420 377 A N -0.992 121.687 122.820 -0.236 0.000 1.972 377 A HA -0.215 4.039 4.320 -0.110 0.000 0.219 377 A C 2.123 179.687 177.584 -0.033 0.000 1.169 377 A CA 1.283 53.315 52.037 -0.008 0.000 0.635 377 A CB -0.992 18.044 19.000 0.059 0.000 0.810 377 A HN 0.507 nan 8.150 nan 0.000 0.446 378 Y N 0.416 120.549 120.300 -0.278 0.000 2.200 378 Y HA -0.129 4.347 4.550 -0.123 0.000 0.290 378 Y C 2.297 178.107 175.900 -0.150 0.000 1.137 378 Y CA 1.750 59.670 58.100 -0.299 0.000 1.163 378 Y CB -0.364 37.669 38.460 -0.711 0.000 0.988 378 Y HN 0.051 nan 8.280 nan 0.000 0.518 379 V N 0.902 120.707 119.914 -0.181 0.000 2.287 379 V HA -0.341 3.713 4.120 -0.110 0.000 0.248 379 V C 2.374 178.433 176.094 -0.057 0.000 1.053 379 V CA 2.326 64.542 62.300 -0.140 0.000 1.027 379 V CB -0.765 31.023 31.823 -0.058 0.000 0.646 379 V HN 0.511 nan 8.190 nan 0.000 0.447 380 E N 0.167 120.351 120.200 -0.027 0.000 2.049 380 E HA -0.281 4.003 4.350 -0.110 0.000 0.198 380 E C 2.466 179.069 176.600 0.004 0.000 1.007 380 E CA 1.748 58.182 56.400 0.057 0.000 0.809 380 E CB -0.131 29.662 29.700 0.154 0.000 0.749 380 E HN 0.497 nan 8.360 nan 0.000 0.450 381 R N -0.642 119.830 120.500 -0.048 0.000 2.152 381 R HA -0.056 4.219 4.340 -0.110 0.000 0.232 381 R C 2.001 178.246 176.300 -0.093 0.000 1.117 381 R CA 1.120 57.188 56.100 -0.054 0.000 0.981 381 R CB -0.056 30.218 30.300 -0.043 0.000 0.870 381 R HN 0.328 nan 8.270 nan 0.000 0.451 382 M N 0.757 120.255 119.600 -0.170 0.000 2.618 382 M HA 0.036 4.450 4.480 -0.110 0.000 0.240 382 M C -0.140 176.174 176.300 0.024 0.000 1.123 382 M CA 0.386 55.638 55.300 -0.080 0.000 1.060 382 M CB -0.439 32.059 32.600 -0.168 0.000 1.535 382 M HN 0.120 nan 8.290 nan 0.000 0.507 383 N N 0.308 119.002 118.700 -0.011 0.000 2.735 383 N HA -0.223 4.451 4.740 -0.110 0.000 0.248 383 N C -0.996 174.423 175.510 -0.152 0.000 1.083 383 N CA 0.794 53.807 53.050 -0.061 0.000 0.703 383 N CB -1.906 36.519 38.487 -0.104 0.000 1.005 383 N HN 0.370 nan 8.380 nan 0.000 0.550 384 Y N -0.723 119.543 120.300 -0.057 0.000 2.545 384 Y HA 0.653 5.141 4.550 -0.105 0.000 0.324 384 Y C 0.984 176.894 175.900 0.017 0.000 1.220 384 Y CA -0.701 57.379 58.100 -0.033 0.000 1.290 384 Y CB 1.231 39.654 38.460 -0.061 0.000 1.355 384 Y HN -0.146 nan 8.280 nan 0.000 0.516 385 V N 0.986 121.028 119.914 0.212 0.000 2.638 385 V HA 0.137 4.191 4.120 -0.110 0.000 0.306 385 V C 0.337 176.542 176.094 0.185 0.000 1.052 385 V CA -0.780 61.637 62.300 0.196 0.000 0.885 385 V CB 1.498 33.423 31.823 0.170 0.000 0.999 385 V HN 0.900 nan 8.190 nan 0.000 0.424 386 H N 4.179 123.323 119.070 0.123 0.000 2.329 386 H HA 0.103 4.660 4.556 0.001 0.000 0.306 386 H C 1.515 176.883 175.328 0.066 0.000 1.062 386 H CA 2.005 58.098 56.048 0.075 0.000 1.364 386 H CB 0.487 30.288 29.762 0.065 0.000 1.409 386 H HN 0.759 nan 8.280 nan 0.000 0.519 387 R N -1.145 119.562 120.500 0.345 0.000 3.415 387 R HA -0.164 4.110 4.340 -0.110 0.000 0.433 387 R C -0.242 176.239 176.300 0.300 0.000 0.524 387 R CA 1.424 57.674 56.100 0.249 0.000 1.484 387 R CB -1.455 28.766 30.300 -0.132 0.000 2.053 387 R HN 0.310 nan 8.270 nan 0.000 0.346 388 D N 0.428 121.089 120.400 0.435 0.000 2.908 388 D HA 0.183 4.757 4.640 -0.110 0.000 0.361 388 D C -1.102 175.321 176.300 0.205 0.000 1.416 388 D CA -0.428 53.746 54.000 0.290 0.000 0.796 388 D CB 0.431 41.327 40.800 0.160 0.000 1.185 388 D HN 0.041 nan 8.370 nan 0.000 0.451 389 L N 2.549 123.831 121.223 0.098 0.000 2.500 389 L HA 0.356 4.630 4.340 -0.110 0.000 0.272 389 L C 0.119 177.003 176.870 0.024 0.000 1.149 389 L CA 0.781 55.535 54.840 -0.144 0.000 0.897 389 L CB -0.262 41.773 42.059 -0.040 0.000 1.178 389 L HN 0.288 nan 8.230 nan 0.000 0.473 390 R N 3.483 123.933 120.500 -0.084 0.000 2.741 390 R HA 0.600 4.874 4.340 -0.110 0.000 0.276 390 R C 0.125 176.369 176.300 -0.094 0.000 1.028 390 R CA -0.378 55.655 56.100 -0.111 0.000 0.865 390 R CB 0.283 30.174 30.300 -0.682 0.000 1.268 390 R HN 0.307 nan 8.270 nan 0.000 0.475 391 A N 0.726 123.534 122.820 -0.021 0.000 2.032 391 A HA -0.118 4.136 4.320 -0.110 0.000 0.221 391 A C 2.085 179.649 177.584 -0.034 0.000 1.165 391 A CA 2.189 54.230 52.037 0.005 0.000 0.645 391 A CB -0.871 18.170 19.000 0.069 0.000 0.807 391 A HN 0.819 nan 8.150 nan 0.000 0.453 392 A N -0.493 122.266 122.820 -0.103 0.000 2.066 392 A HA -0.065 4.189 4.320 -0.110 0.000 0.218 392 A C 1.461 179.003 177.584 -0.070 0.000 1.157 392 A CA 1.315 53.297 52.037 -0.092 0.000 0.670 392 A CB -0.256 18.651 19.000 -0.155 0.000 0.804 392 A HN 0.495 nan 8.150 nan 0.000 0.453 393 N N -0.168 118.487 118.700 -0.074 0.000 2.238 393 N HA 0.211 4.885 4.740 -0.110 0.000 0.222 393 N C -0.615 174.880 175.510 -0.025 0.000 1.133 393 N CA 0.106 53.138 53.050 -0.030 0.000 0.854 393 N CB 0.686 39.179 38.487 0.010 0.000 1.041 393 N HN 0.240 nan 8.380 nan 0.000 0.510 394 I N 1.406 121.957 120.570 -0.032 0.000 2.412 394 I HA 0.390 4.494 4.170 -0.110 0.000 0.296 394 I C 0.189 176.285 176.117 -0.035 0.000 0.987 394 I CA -0.622 60.662 61.300 -0.026 0.000 1.180 394 I CB 1.736 39.728 38.000 -0.012 0.000 1.340 394 I HN -0.225 nan 8.210 nan 0.000 0.455 395 L N 5.513 126.704 121.223 -0.053 0.000 2.334 395 L HA 0.653 4.928 4.340 -0.110 0.000 0.276 395 L C -0.547 176.248 176.870 -0.126 0.000 1.014 395 L CA -0.995 53.792 54.840 -0.089 0.000 0.815 395 L CB 2.254 44.255 42.059 -0.097 0.000 1.268 395 L HN 0.197 nan 8.230 nan 0.000 0.428 396 V N 1.146 120.945 119.914 -0.191 0.000 2.513 396 V HA 0.778 4.832 4.120 -0.110 0.000 0.299 396 V C 0.438 176.349 176.094 -0.306 0.000 1.035 396 V CA -0.393 61.735 62.300 -0.287 0.000 0.889 396 V CB 1.485 33.009 31.823 -0.499 0.000 0.988 396 V HN 0.927 nan 8.190 nan 0.000 0.440 397 G N 1.927 110.569 108.800 -0.263 0.000 3.175 397 G HA2 0.564 4.458 3.960 -0.110 0.000 0.255 397 G HA3 0.564 4.458 3.960 -0.110 0.000 0.255 397 G C -0.708 174.076 174.900 -0.193 0.000 1.352 397 G CA -0.575 44.393 45.100 -0.220 0.000 1.037 397 G HN 0.513 nan 8.290 nan 0.000 0.556 398 E N 0.515 120.641 120.200 -0.123 0.000 2.413 398 E HA 0.008 4.292 4.350 -0.110 0.000 0.263 398 E C 0.572 177.130 176.600 -0.069 0.000 1.015 398 E CA 0.325 56.677 56.400 -0.080 0.000 0.916 398 E CB 0.706 30.384 29.700 -0.037 0.000 0.947 398 E HN 0.725 nan 8.360 nan 0.000 0.440 399 N N 2.148 120.819 118.700 -0.049 0.000 2.818 399 N HA -0.235 4.439 4.740 -0.110 0.000 0.250 399 N C -0.402 175.085 175.510 -0.039 0.000 1.108 399 N CA 0.358 53.390 53.050 -0.030 0.000 0.745 399 N CB -0.916 37.558 38.487 -0.022 0.000 1.104 399 N HN 0.579 nan 8.380 nan 0.000 0.557 400 L N -1.586 119.595 121.223 -0.070 0.000 3.781 400 L HA -0.254 4.020 4.340 -0.110 0.000 0.426 400 L C 0.021 176.841 176.870 -0.082 0.000 1.197 400 L CA 0.460 55.245 54.840 -0.091 0.000 0.907 400 L CB -1.699 40.360 42.059 -0.001 0.000 1.812 400 L HN 0.110 nan 8.230 nan 0.000 0.956 401 V N -0.387 119.470 119.914 -0.094 0.000 2.655 401 V HA 0.026 4.080 4.120 -0.110 0.000 0.300 401 V C 0.780 176.817 176.094 -0.096 0.000 1.044 401 V CA 0.182 62.437 62.300 -0.076 0.000 1.095 401 V CB 1.264 33.044 31.823 -0.072 0.000 0.952 401 V HN 0.434 nan 8.190 nan 0.000 0.485 402 C N 6.071 125.337 119.300 -0.056 0.000 2.441 402 C HA 0.618 5.012 4.460 -0.110 0.000 0.318 402 C C -0.063 174.912 174.990 -0.025 0.000 1.222 402 C CA -1.283 57.706 59.018 -0.048 0.000 1.474 402 C CB 0.992 28.724 27.740 -0.014 0.000 2.125 402 C HN 0.879 nan 8.230 nan 0.000 0.479 403 K N 2.159 122.538 120.400 -0.035 0.000 2.371 403 K HA 0.641 4.895 4.320 -0.110 0.000 0.251 403 K C -1.137 175.455 176.600 -0.013 0.000 0.934 403 K CA -0.661 55.616 56.287 -0.017 0.000 0.798 403 K CB 2.141 34.621 32.500 -0.032 0.000 1.204 403 K HN 0.368 nan 8.250 nan 0.000 0.427 404 V N 1.976 121.893 119.914 0.005 0.000 2.614 404 V HA 0.337 4.391 4.120 -0.110 0.000 0.291 404 V C 0.248 176.362 176.094 0.033 0.000 1.049 404 V CA -0.001 62.306 62.300 0.011 0.000 1.038 404 V CB 0.895 32.725 31.823 0.011 0.000 0.980 404 V HN 0.970 nan 8.190 nan 0.000 0.481 405 A N 3.509 126.366 122.820 0.062 0.000 2.437 405 A HA 0.830 5.084 4.320 -0.110 0.000 0.288 405 A C -0.411 177.230 177.584 0.095 0.000 1.201 405 A CA -0.516 51.546 52.037 0.041 0.000 0.795 405 A CB 1.019 20.016 19.000 -0.005 0.000 1.359 405 A HN 0.831 nan 8.150 nan 0.000 0.435 428 I N 0.785 121.504 120.570 0.249 0.000 2.361 428 I HA -0.195 3.910 4.170 -0.110 0.000 0.251 428 I C 1.985 178.184 176.117 0.137 0.000 1.133 428 I CA 1.165 62.546 61.300 0.134 0.000 1.413 428 I CB -0.433 37.587 38.000 0.033 0.000 1.073 428 I HN 0.299 nan 8.210 nan 0.000 0.424 429 K N -0.612 119.891 120.400 0.171 0.000 2.209 429 K HA -0.171 4.084 4.320 -0.110 0.000 0.204 429 K C 1.825 178.447 176.600 0.037 0.000 1.048 429 K CA 1.153 57.447 56.287 0.011 0.000 0.940 429 K CB -0.068 32.284 32.500 -0.246 0.000 0.729 429 K HN 0.416 nan 8.250 nan 0.000 0.451 430 W N 1.252 122.707 121.300 0.259 0.000 3.278 430 W HA 0.102 4.715 4.660 -0.078 0.000 0.308 430 W C 0.022 176.765 176.519 0.373 0.000 1.253 430 W CA 0.051 57.586 57.345 0.316 0.000 1.759 430 W CB 0.339 29.941 29.460 0.238 0.000 1.093 430 W HN -0.158 nan 8.180 nan 0.000 0.648 431 T N 1.203 115.996 114.554 0.398 0.000 2.795 431 T HA 0.517 4.802 4.350 -0.110 0.000 0.282 431 T C 0.330 174.853 174.700 -0.294 0.000 0.980 431 T CA -0.415 61.782 62.100 0.162 0.000 1.012 431 T CB 2.063 71.013 68.868 0.136 0.000 0.936 431 T HN -0.043 nan 8.240 nan 0.000 0.457 432 A N 5.547 127.999 122.820 -0.612 0.000 2.520 432 A HA 0.322 4.576 4.320 -0.110 0.000 0.235 432 A C -0.756 176.285 177.584 -0.906 0.000 1.065 432 A CA -1.008 50.213 52.037 -1.360 0.000 0.764 432 A CB -0.086 18.473 19.000 -0.735 0.000 1.002 432 A HN 0.561 nan 8.150 nan 0.000 0.502 433 P HA -0.237 nan 4.420 nan 0.000 0.216 433 P C 1.164 178.163 177.300 -0.501 0.000 1.153 433 P CA 1.743 64.486 63.100 -0.595 0.000 0.858 433 P CB -0.014 31.395 31.700 -0.484 0.000 0.789 434 E N 0.581 120.541 120.200 -0.399 0.000 2.268 434 E HA -0.116 4.168 4.350 -0.110 0.000 0.195 434 E C 1.752 178.156 176.600 -0.326 0.000 0.995 434 E CA 1.492 57.754 56.400 -0.230 0.000 0.836 434 E CB -0.864 28.796 29.700 -0.067 0.000 0.763 434 E HN 0.201 nan 8.360 nan 0.000 0.491 435 A N 1.538 124.048 122.820 -0.517 0.000 1.911 435 A HA 0.384 4.638 4.320 -0.110 0.000 0.212 435 A C 2.474 179.658 177.584 -0.667 0.000 1.189 435 A CA 1.257 52.783 52.037 -0.850 0.000 0.639 435 A CB -0.508 17.728 19.000 -1.272 0.000 0.839 435 A HN 0.359 nan 8.150 nan 0.000 0.449 436 A N 0.080 122.621 122.820 -0.465 0.000 1.858 436 A HA -0.044 4.210 4.320 -0.110 0.000 0.216 436 A C 2.165 179.586 177.584 -0.272 0.000 1.190 436 A CA 1.636 53.516 52.037 -0.262 0.000 0.617 436 A CB -0.630 18.223 19.000 -0.246 0.000 0.827 436 A HN 0.443 nan 8.150 nan 0.000 0.443 437 L N -2.753 118.184 121.223 -0.476 0.000 2.068 437 L HA -0.060 4.214 4.340 -0.110 0.000 0.204 437 L C 1.815 178.384 176.870 -0.503 0.000 1.076 437 L CA 0.997 55.448 54.840 -0.648 0.000 0.753 437 L CB -0.283 41.017 42.059 -1.264 0.000 0.910 437 L HN 0.518 nan 8.230 nan 0.000 0.439 438 Y N -0.860 119.381 120.300 -0.099 0.000 2.481 438 Y HA 0.411 4.896 4.550 -0.109 0.000 0.247 438 Y C 1.590 177.463 175.900 -0.044 0.000 1.151 438 Y CA -0.398 57.662 58.100 -0.065 0.000 1.238 438 Y CB -0.125 38.291 38.460 -0.074 0.000 1.179 438 Y HN 0.167 nan 8.280 nan 0.000 0.524 439 G N 1.592 110.403 108.800 0.018 0.000 2.179 439 G HA2 -0.322 3.573 3.960 -0.110 0.000 0.257 439 G HA3 -0.322 3.573 3.960 -0.110 0.000 0.257 439 G C 0.203 175.162 174.900 0.098 0.000 1.010 439 G CA -0.164 45.007 45.100 0.118 0.000 0.736 439 G HN 0.387 nan 8.290 nan 0.000 0.513 440 R N -0.027 120.427 120.500 -0.076 0.000 2.891 440 R HA 0.389 4.663 4.340 -0.110 0.000 0.248 440 R C -0.570 175.642 176.300 -0.147 0.000 1.439 440 R CA -0.351 55.729 56.100 -0.033 0.000 1.288 440 R CB -0.079 30.217 30.300 -0.007 0.000 1.212 440 R HN 0.215 nan 8.270 nan 0.000 0.605 441 F N 1.699 121.673 119.950 0.040 0.000 2.424 441 F HA 0.174 4.632 4.527 -0.116 0.000 0.356 441 F C 1.285 177.122 175.800 0.062 0.000 1.110 441 F CA 0.174 58.207 58.000 0.055 0.000 1.161 441 F CB 1.333 40.367 39.000 0.057 0.000 1.115 441 F HN 0.368 nan 8.300 nan 0.000 0.507 442 T N 0.140 114.820 114.554 0.211 0.000 2.812 442 T HA 0.329 4.613 4.350 -0.110 0.000 0.294 442 T C 0.562 175.386 174.700 0.207 0.000 1.159 442 T CA -0.735 61.468 62.100 0.170 0.000 1.008 442 T CB 1.111 70.041 68.868 0.102 0.000 1.289 442 T HN 0.342 nan 8.240 nan 0.000 0.514 443 I N 0.962 121.646 120.570 0.190 0.000 2.335 443 I HA -0.075 4.029 4.170 -0.110 0.000 0.251 443 I C 2.032 178.287 176.117 0.230 0.000 1.129 443 I CA 1.605 63.057 61.300 0.255 0.000 1.402 443 I CB -0.353 37.783 38.000 0.228 0.000 1.069 443 I HN 0.550 nan 8.210 nan 0.000 0.424 444 K N 0.150 120.632 120.400 0.138 0.000 2.155 444 K HA 0.006 4.260 4.320 -0.110 0.000 0.203 444 K C 2.258 178.957 176.600 0.164 0.000 1.052 444 K CA 1.357 57.701 56.287 0.095 0.000 0.948 444 K CB -0.624 31.910 32.500 0.057 0.000 0.728 444 K HN 0.543 nan 8.250 nan 0.000 0.448 445 S N 1.303 117.105 115.700 0.170 0.000 2.406 445 S HA -0.111 4.293 4.470 -0.110 0.000 0.228 445 S C 1.468 176.278 174.600 0.349 0.000 1.020 445 S CA 0.950 59.266 58.200 0.194 0.000 0.965 445 S CB -0.177 63.041 63.200 0.030 0.000 0.798 445 S HN 0.115 nan 8.310 nan 0.000 0.488 446 D N 1.822 122.448 120.400 0.376 0.000 2.123 446 D HA -0.059 4.515 4.640 -0.110 0.000 0.196 446 D C 2.058 178.687 176.300 0.548 0.000 0.992 446 D CA 0.990 55.288 54.000 0.495 0.000 0.833 446 D CB -0.554 40.579 40.800 0.554 0.000 0.954 446 D HN 0.325 nan 8.370 nan 0.000 0.455 447 V N 0.809 120.894 119.914 0.286 0.000 2.343 447 V HA -0.200 3.854 4.120 -0.110 0.000 0.247 447 V C 2.167 178.407 176.094 0.243 0.000 1.051 447 V CA 1.260 63.550 62.300 -0.015 0.000 1.036 447 V CB -0.465 31.180 31.823 -0.298 0.000 0.654 447 V HN 0.392 nan 8.190 nan 0.000 0.451 448 W N 1.286 122.695 121.300 0.182 0.000 2.317 448 W HA -0.243 4.344 4.660 -0.121 0.000 0.318 448 W C 2.560 179.323 176.519 0.407 0.000 1.227 448 W CA 2.354 59.886 57.345 0.311 0.000 1.269 448 W CB -0.663 28.948 29.460 0.253 0.000 1.155 448 W HN 0.339 nan 8.180 nan 0.000 0.484 449 S N 0.686 116.821 115.700 0.724 0.000 2.383 449 S HA -0.254 4.151 4.470 -0.110 0.000 0.229 449 S C 1.564 176.464 174.600 0.500 0.000 1.030 449 S CA 1.686 60.268 58.200 0.635 0.000 1.002 449 S CB -1.090 62.443 63.200 0.556 0.000 0.829 449 S HN 0.330 nan 8.310 nan 0.000 0.467 450 F N 2.541 122.688 119.950 0.329 0.000 2.171 450 F HA -0.038 4.402 4.527 -0.146 0.000 0.300 450 F C 2.300 178.165 175.800 0.108 0.000 1.090 450 F CA 1.202 59.347 58.000 0.242 0.000 1.293 450 F CB -0.919 38.263 39.000 0.304 0.000 1.013 450 F HN 0.228 nan 8.300 nan 0.000 0.486 451 G N 0.889 109.741 108.800 0.087 0.000 2.440 451 G HA2 -0.243 3.651 3.960 -0.110 0.000 0.218 451 G HA3 -0.243 3.651 3.960 -0.110 0.000 0.218 451 G C 1.632 176.565 174.900 0.055 0.000 1.154 451 G CA 1.105 46.044 45.100 -0.269 0.000 0.767 451 G HN 0.340 nan 8.290 nan 0.000 0.552 452 I N 0.627 121.416 120.570 0.364 0.000 2.252 452 I HA -0.058 4.047 4.170 -0.110 0.000 0.245 452 I C 2.597 178.795 176.117 0.135 0.000 1.102 452 I CA 0.603 62.049 61.300 0.242 0.000 1.385 452 I CB -1.144 36.919 38.000 0.104 0.000 1.064 452 I HN 0.148 nan 8.210 nan 0.000 0.414 453 L N 1.161 122.475 121.223 0.152 0.000 2.079 453 L HA -0.157 4.117 4.340 -0.110 0.000 0.210 453 L C 2.328 179.127 176.870 -0.118 0.000 1.081 453 L CA 1.715 56.593 54.840 0.064 0.000 0.752 453 L CB -0.930 41.134 42.059 0.008 0.000 0.896 453 L HN 0.136 nan 8.230 nan 0.000 0.433 454 L N -0.640 120.417 121.223 -0.277 0.000 2.127 454 L HA -0.222 4.053 4.340 -0.110 0.000 0.211 454 L C 2.544 179.350 176.870 -0.107 0.000 1.089 454 L CA 1.766 56.449 54.840 -0.261 0.000 0.757 454 L CB -1.167 40.694 42.059 -0.331 0.000 0.899 454 L HN 0.541 nan 8.230 nan 0.000 0.434 455 T N -3.197 111.339 114.554 -0.030 0.000 2.777 455 T HA -0.181 4.103 4.350 -0.110 0.000 0.266 455 T C 1.580 176.278 174.700 -0.002 0.000 1.040 455 T CA 1.188 63.288 62.100 0.001 0.000 1.141 455 T CB -0.276 68.599 68.868 0.011 0.000 0.868 455 T HN 0.381 nan 8.240 nan 0.000 0.444 456 E N 1.236 121.455 120.200 0.031 0.000 2.038 456 E HA -0.081 4.203 4.350 -0.110 0.000 0.195 456 E C 2.293 178.914 176.600 0.035 0.000 1.000 456 E CA 1.441 57.883 56.400 0.070 0.000 0.803 456 E CB -0.481 29.315 29.700 0.159 0.000 0.750 456 E HN 0.466 nan 8.360 nan 0.000 0.448 457 L N 0.744 121.970 121.223 0.006 0.000 2.013 457 L HA -0.212 4.062 4.340 -0.110 0.000 0.212 457 L C 2.812 179.680 176.870 -0.003 0.000 1.073 457 L CA 1.844 56.683 54.840 -0.002 0.000 0.753 457 L CB -0.788 41.249 42.059 -0.038 0.000 0.890 457 L HN 0.331 nan 8.230 nan 0.000 0.432 458 T N -5.454 109.092 114.554 -0.014 0.000 3.067 458 T HA -0.056 4.228 4.350 -0.110 0.000 0.261 458 T C 1.472 176.170 174.700 -0.002 0.000 1.110 458 T CA 0.936 63.032 62.100 -0.007 0.000 1.113 458 T CB -0.419 68.441 68.868 -0.013 0.000 0.917 458 T HN 0.434 nan 8.240 nan 0.000 0.499 459 T N -0.711 113.841 114.554 -0.004 0.000 3.105 459 T HA 0.283 4.568 4.350 -0.110 0.000 0.253 459 T C 0.472 175.168 174.700 -0.006 0.000 1.047 459 T CA -0.606 61.490 62.100 -0.007 0.000 0.944 459 T CB -0.314 68.548 68.868 -0.010 0.000 1.016 459 T HN 0.260 nan 8.240 nan 0.000 0.544 460 K N 0.891 121.288 120.400 -0.004 0.000 3.167 460 K HA -0.159 4.095 4.320 -0.110 0.000 0.272 460 K C 0.968 177.568 176.600 0.001 0.000 1.137 460 K CA 0.621 56.899 56.287 -0.014 0.000 0.800 460 K CB -2.423 30.052 32.500 -0.042 0.000 1.253 460 K HN 1.191 nan 8.250 nan 0.000 0.497 461 G N 0.245 109.062 108.800 0.029 0.000 2.132 461 G HA2 -0.287 3.607 3.960 -0.110 0.000 0.228 461 G HA3 -0.287 3.607 3.960 -0.110 0.000 0.228 461 G C -0.004 174.938 174.900 0.070 0.000 1.000 461 G CA 0.114 45.250 45.100 0.060 0.000 0.693 461 G HN 0.219 nan 8.290 nan 0.000 0.515 462 R N -0.066 120.462 120.500 0.047 0.000 2.594 462 R HA 0.408 4.682 4.340 -0.110 0.000 0.272 462 R C 0.976 177.319 176.300 0.071 0.000 1.074 462 R CA -0.538 55.589 56.100 0.045 0.000 1.105 462 R CB 0.541 30.849 30.300 0.012 0.000 1.008 462 R HN 0.188 nan 8.270 nan 0.000 0.472 463 V N 5.233 125.198 119.914 0.085 0.000 2.694 463 V HA 0.008 4.062 4.120 -0.110 0.000 0.306 463 V C -1.655 174.405 176.094 -0.057 0.000 1.054 463 V CA -0.715 61.641 62.300 0.093 0.000 1.161 463 V CB 0.312 32.203 31.823 0.115 0.000 0.916 463 V HN 0.628 nan 8.190 nan 0.000 0.490 464 P HA 0.208 nan 4.420 nan 0.000 0.272 464 P C -0.827 176.349 177.300 -0.207 0.000 1.230 464 P CA -0.190 62.675 63.100 -0.391 0.000 0.788 464 P CB 0.047 31.326 31.700 -0.702 0.000 0.949 465 Y N -1.995 118.223 120.300 -0.135 0.000 3.001 465 Y HA -0.157 4.326 4.550 -0.112 0.000 0.187 465 Y C -1.668 174.190 175.900 -0.070 0.000 1.462 465 Y CA -0.444 57.607 58.100 -0.081 0.000 0.936 465 Y CB -2.613 35.780 38.460 -0.112 0.000 1.337 465 Y HN 0.358 nan 8.280 nan 0.000 0.428 466 P HA 0.184 nan 4.420 nan 0.000 0.264 466 P C 1.216 178.529 177.300 0.023 0.000 1.193 466 P CA 1.667 64.780 63.100 0.022 0.000 0.763 466 P CB 1.233 32.936 31.700 0.005 0.000 0.810 467 G N 2.325 111.134 108.800 0.015 0.000 2.179 467 G HA2 -0.257 3.637 3.960 -0.110 0.000 0.260 467 G HA3 -0.257 3.637 3.960 -0.110 0.000 0.260 467 G C 0.101 174.994 174.900 -0.012 0.000 0.977 467 G CA -0.058 45.043 45.100 0.001 0.000 0.641 467 G HN 0.502 nan 8.290 nan 0.000 0.533 468 M N 1.398 120.994 119.600 -0.006 0.000 2.205 468 M HA 0.530 4.945 4.480 -0.110 0.000 0.344 468 M C 0.963 177.242 176.300 -0.036 0.000 1.085 468 M CA -0.815 54.461 55.300 -0.040 0.000 1.001 468 M CB 1.988 34.550 32.600 -0.064 0.000 1.626 468 M HN 0.352 nan 8.290 nan 0.000 0.442 469 V N 1.148 121.034 119.914 -0.047 0.000 3.264 469 V HA 0.258 4.313 4.120 -0.110 0.000 0.304 469 V C 1.057 177.110 176.094 -0.067 0.000 1.086 469 V CA -0.468 61.809 62.300 -0.038 0.000 1.090 469 V CB 0.398 32.203 31.823 -0.030 0.000 1.112 469 V HN 0.842 nan 8.190 nan 0.000 0.472 470 N N 0.783 119.454 118.700 -0.048 0.000 2.094 470 N HA -0.180 4.494 4.740 -0.110 0.000 0.191 470 N C 1.729 177.176 175.510 -0.105 0.000 1.023 470 N CA 2.087 55.095 53.050 -0.069 0.000 0.857 470 N CB -0.783 37.689 38.487 -0.026 0.000 1.013 470 N HN 0.772 nan 8.380 nan 0.000 0.426 471 R N 1.232 121.681 120.500 -0.084 0.000 2.081 471 R HA -0.018 4.256 4.340 -0.110 0.000 0.235 471 R C 2.021 178.251 176.300 -0.117 0.000 1.131 471 R CA 1.215 57.261 56.100 -0.090 0.000 0.960 471 R CB -0.242 30.019 30.300 -0.066 0.000 0.856 471 R HN 0.336 nan 8.270 nan 0.000 0.436 472 E N -0.794 119.333 120.200 -0.122 0.000 2.058 472 E HA -0.191 4.093 4.350 -0.110 0.000 0.194 472 E C 1.740 178.208 176.600 -0.220 0.000 0.997 472 E CA 1.683 57.993 56.400 -0.151 0.000 0.801 472 E CB 0.078 29.696 29.700 -0.137 0.000 0.746 472 E HN 0.161 nan 8.360 nan 0.000 0.450 473 V N 0.948 120.700 119.914 -0.271 0.000 2.358 473 V HA -0.254 3.800 4.120 -0.110 0.000 0.246 473 V C 2.363 178.247 176.094 -0.349 0.000 1.047 473 V CA 1.350 63.381 62.300 -0.449 0.000 1.035 473 V CB -0.381 31.096 31.823 -0.578 0.000 0.658 473 V HN 0.308 nan 8.190 nan 0.000 0.452 474 L N -0.148 120.929 121.223 -0.243 0.000 1.970 474 L HA -0.217 4.057 4.340 -0.110 0.000 0.212 474 L C 2.504 179.284 176.870 -0.150 0.000 1.071 474 L CA 1.989 56.714 54.840 -0.191 0.000 0.751 474 L CB -0.723 41.241 42.059 -0.159 0.000 0.889 474 L HN 0.348 nan 8.230 nan 0.000 0.432 475 D N -0.703 119.618 120.400 -0.132 0.000 2.106 475 D HA -0.223 4.351 4.640 -0.110 0.000 0.191 475 D C 2.285 178.532 176.300 -0.089 0.000 0.997 475 D CA 1.129 55.070 54.000 -0.099 0.000 0.834 475 D CB -0.300 40.445 40.800 -0.092 0.000 0.956 475 D HN 0.283 nan 8.370 nan 0.000 0.448 476 Q N 0.286 120.009 119.800 -0.128 0.000 2.084 476 Q HA -0.063 4.211 4.340 -0.110 0.000 0.202 476 Q C 2.559 178.575 176.000 0.026 0.000 0.978 476 Q CA 0.499 56.242 55.803 -0.100 0.000 0.844 476 Q CB -0.538 28.029 28.738 -0.285 0.000 0.898 476 Q HN 0.225 nan 8.270 nan 0.000 0.426 477 V N 1.681 121.586 119.914 -0.015 0.000 2.407 477 V HA -0.195 3.859 4.120 -0.110 0.000 0.248 477 V C 2.192 178.316 176.094 0.050 0.000 1.055 477 V CA 1.512 63.849 62.300 0.062 0.000 1.049 477 V CB -0.389 31.439 31.823 0.009 0.000 0.662 477 V HN 0.297 nan 8.190 nan 0.000 0.455 478 E N 0.441 120.633 120.200 -0.013 0.000 2.204 478 E HA -0.158 4.127 4.350 -0.110 0.000 0.195 478 E C 2.134 178.748 176.600 0.023 0.000 0.990 478 E CA 0.830 57.225 56.400 -0.009 0.000 0.821 478 E CB -0.207 29.470 29.700 -0.038 0.000 0.750 478 E HN 0.593 nan 8.360 nan 0.000 0.477 479 R N -0.459 120.061 120.500 0.033 0.000 2.335 479 R HA 0.125 4.400 4.340 -0.110 0.000 0.223 479 R C 1.153 177.501 176.300 0.079 0.000 0.940 479 R CA 0.517 56.645 56.100 0.047 0.000 1.086 479 R CB 0.278 30.600 30.300 0.036 0.000 1.073 479 R HN 0.191 nan 8.270 nan 0.000 0.504 480 G N 0.489 109.349 108.800 0.100 0.000 2.175 480 G HA2 -0.354 3.540 3.960 -0.110 0.000 0.244 480 G HA3 -0.354 3.540 3.960 -0.110 0.000 0.244 480 G C -0.120 174.859 174.900 0.131 0.000 0.982 480 G CA -0.132 45.033 45.100 0.110 0.000 0.641 480 G HN 0.471 nan 8.290 nan 0.000 0.527 481 Y N 2.956 123.281 120.300 0.041 0.000 2.620 481 Y HA 0.527 5.011 4.550 -0.111 0.000 0.330 481 Y C 0.609 176.544 175.900 0.058 0.000 1.186 481 Y CA -0.065 58.062 58.100 0.045 0.000 1.467 481 Y CB 0.466 38.940 38.460 0.023 0.000 1.262 481 Y HN 0.202 nan 8.280 nan 0.000 0.550 482 R N 6.465 126.628 120.500 -0.562 0.000 2.750 482 R HA 0.337 4.611 4.340 -0.110 0.000 0.281 482 R C -0.657 175.179 176.300 -0.774 0.000 0.972 482 R CA -1.226 54.580 56.100 -0.490 0.000 0.912 482 R CB 1.701 31.954 30.300 -0.079 0.000 1.187 482 R HN 0.868 nan 8.270 nan 0.000 0.464 483 M N 4.260 123.533 119.600 -0.546 0.000 2.248 483 M HA 0.029 4.443 4.480 -0.110 0.000 0.343 483 M C -1.652 174.632 176.300 -0.028 0.000 1.243 483 M CA -0.440 54.680 55.300 -0.299 0.000 1.025 483 M CB 0.221 32.616 32.600 -0.342 0.000 1.759 483 M HN 0.180 nan 8.290 nan 0.000 0.452 484 P HA 0.053 nan 4.420 nan 0.000 0.277 484 P C -0.641 176.343 177.300 -0.527 0.000 1.271 484 P CA -0.693 62.260 63.100 -0.246 0.000 0.795 484 P CB 0.483 32.097 31.700 -0.143 0.000 1.101 485 C N 2.223 120.987 119.300 -0.894 0.000 2.517 485 C HA 0.119 4.513 4.460 -0.110 0.000 0.403 485 C C -1.880 172.958 174.990 -0.254 0.000 1.467 485 C CA -0.745 57.871 59.018 -0.671 0.000 1.542 485 C CB -1.808 25.686 27.740 -0.410 0.000 2.482 485 C HN 0.400 nan 8.230 nan 0.000 0.610 486 P HA 0.205 nan 4.420 nan 0.000 0.269 486 P C -2.431 174.841 177.300 -0.045 0.000 1.209 486 P CA -0.652 62.407 63.100 -0.070 0.000 0.776 486 P CB -0.114 31.566 31.700 -0.035 0.000 0.876 487 P HA -0.100 nan 4.420 nan 0.000 0.261 487 P C 0.191 177.495 177.300 0.007 0.000 1.173 487 P CA 0.865 63.957 63.100 -0.014 0.000 0.760 487 P CB -0.111 31.582 31.700 -0.011 0.000 0.783 488 E N -1.714 118.498 120.200 0.019 0.000 3.799 488 E HA -0.275 4.009 4.350 -0.110 0.000 0.320 488 E C 0.151 176.798 176.600 0.079 0.000 0.760 488 E CA 0.496 56.926 56.400 0.049 0.000 1.153 488 E CB -1.854 27.878 29.700 0.054 0.000 1.589 488 E HN 0.512 nan 8.360 nan 0.000 0.448 489 C N 1.982 121.315 119.300 0.054 0.000 2.499 489 C HA 0.347 4.742 4.460 -0.110 0.000 0.386 489 C C -1.995 173.052 174.990 0.096 0.000 1.293 489 C CA -1.687 57.375 59.018 0.072 0.000 1.884 489 C CB -0.173 27.586 27.740 0.032 0.000 2.509 489 C HN 0.052 nan 8.230 nan 0.000 0.566 490 P HA 0.124 nan 4.420 nan 0.000 0.271 490 P C 0.628 178.015 177.300 0.146 0.000 1.218 490 P CA 0.175 63.371 63.100 0.161 0.000 0.780 490 P CB 0.404 32.245 31.700 0.234 0.000 0.901 491 E N 1.890 122.161 120.200 0.118 0.000 2.130 491 E HA -0.246 4.038 4.350 -0.110 0.000 0.196 491 E C 1.524 178.206 176.600 0.137 0.000 0.998 491 E CA 2.003 58.477 56.400 0.123 0.000 0.806 491 E CB -0.156 29.596 29.700 0.088 0.000 0.738 491 E HN 0.519 nan 8.360 nan 0.000 0.459 492 S N 0.641 116.429 115.700 0.147 0.000 2.400 492 S HA -0.176 4.228 4.470 -0.110 0.000 0.232 492 S C 2.111 176.869 174.600 0.262 0.000 1.025 492 S CA 0.970 59.284 58.200 0.190 0.000 0.993 492 S CB -0.414 62.889 63.200 0.172 0.000 0.808 492 S HN 0.360 nan 8.310 nan 0.000 0.478 493 L N 0.618 121.999 121.223 0.262 0.000 2.131 493 L HA -0.037 4.237 4.340 -0.110 0.000 0.206 493 L C 2.870 179.750 176.870 0.017 0.000 1.087 493 L CA 1.709 56.641 54.840 0.153 0.000 0.767 493 L CB -0.656 41.438 42.059 0.058 0.000 0.917 493 L HN 0.570 nan 8.230 nan 0.000 0.441 494 H N -0.447 118.590 119.070 -0.055 0.000 2.387 494 H HA -0.239 4.250 4.556 -0.111 0.000 0.299 494 H C 1.731 176.945 175.328 -0.189 0.000 1.090 494 H CA 1.922 57.892 56.048 -0.130 0.000 1.332 494 H CB 0.296 30.021 29.762 -0.061 0.000 1.386 494 H HN 0.435 nan 8.280 nan 0.000 0.516 495 D N 0.377 120.660 120.400 -0.196 0.000 2.123 495 D HA -0.169 4.405 4.640 -0.110 0.000 0.196 495 D C 2.409 178.499 176.300 -0.350 0.000 0.992 495 D CA 0.904 54.749 54.000 -0.257 0.000 0.833 495 D CB -0.280 40.459 40.800 -0.102 0.000 0.954 495 D HN 0.347 nan 8.370 nan 0.000 0.455 496 L N -0.238 120.782 121.223 -0.337 0.000 2.083 496 L HA -0.051 4.224 4.340 -0.110 0.000 0.209 496 L C 2.344 178.898 176.870 -0.526 0.000 1.083 496 L CA 1.392 55.974 54.840 -0.430 0.000 0.752 496 L CB -0.358 41.420 42.059 -0.467 0.000 0.899 496 L HN 0.154 nan 8.230 nan 0.000 0.433 497 M N -2.044 117.159 119.600 -0.661 0.000 2.080 497 M HA -0.290 4.124 4.480 -0.110 0.000 0.260 497 M C 2.422 177.820 176.300 -1.504 0.000 1.068 497 M CA 1.980 56.561 55.300 -1.197 0.000 1.109 497 M CB -0.847 30.986 32.600 -1.278 0.000 1.342 497 M HN 0.350 nan 8.290 nan 0.000 0.405 498 C N 0.357 119.055 119.300 -1.003 0.000 2.413 498 C HA -0.182 4.212 4.460 -0.110 0.000 0.277 498 C C 2.707 177.464 174.990 -0.388 0.000 1.265 498 C CA 1.031 59.717 59.018 -0.554 0.000 1.752 498 C CB -1.203 26.276 27.740 -0.435 0.000 1.998 498 C HN 0.571 nan 8.230 nan 0.000 0.489 499 Q N -0.848 118.708 119.800 -0.407 0.000 2.084 499 Q HA -0.192 4.082 4.340 -0.110 0.000 0.202 499 Q C 2.335 178.161 176.000 -0.289 0.000 0.978 499 Q CA 1.859 57.482 55.803 -0.300 0.000 0.844 499 Q CB -0.321 28.233 28.738 -0.307 0.000 0.898 499 Q HN 0.713 nan 8.270 nan 0.000 0.426 500 C N -0.496 118.546 119.300 -0.430 0.000 2.422 500 C HA -0.132 4.263 4.460 -0.110 0.000 0.279 500 C C 1.332 176.186 174.990 -0.227 0.000 1.305 500 C CA 0.209 59.010 59.018 -0.361 0.000 1.757 500 C CB -0.832 26.616 27.740 -0.486 0.000 1.962 500 C HN 0.628 nan 8.230 nan 0.000 0.499 501 W N 1.392 122.436 121.300 -0.425 0.000 3.305 501 W HA 0.297 4.885 4.660 -0.120 0.000 0.392 501 W C 0.742 177.205 176.519 -0.094 0.000 1.121 501 W CA -0.836 56.083 57.345 -0.710 0.000 1.909 501 W CB -1.037 27.847 29.460 -0.960 0.000 1.065 501 W HN 0.334 nan 8.180 nan 0.000 0.714 502 R N 0.939 121.539 120.500 0.166 0.000 2.623 502 R HA -0.014 4.260 4.340 -0.110 0.000 0.271 502 R C 1.487 177.955 176.300 0.279 0.000 1.043 502 R CA 0.076 56.274 56.100 0.163 0.000 1.083 502 R CB 0.859 31.190 30.300 0.052 0.000 0.974 502 R HN -0.198 nan 8.270 nan 0.000 0.436 503 K N 1.855 122.384 120.400 0.216 0.000 2.147 503 K HA -0.135 4.119 4.320 -0.110 0.000 0.205 503 K C -0.256 176.417 176.600 0.121 0.000 1.049 503 K CA 1.446 57.845 56.287 0.187 0.000 0.936 503 K CB 0.154 32.727 32.500 0.121 0.000 0.722 503 K HN 0.445 nan 8.250 nan 0.000 0.446 504 E N 0.437 120.692 120.200 0.091 0.000 2.044 504 E HA 0.101 4.386 4.350 -0.110 0.000 0.282 504 E C -2.046 174.588 176.600 0.056 0.000 1.031 504 E CA -1.962 54.470 56.400 0.053 0.000 0.824 504 E CB 1.220 30.936 29.700 0.028 0.000 1.076 504 E HN 0.032 nan 8.360 nan 0.000 0.395 505 P HA -0.277 nan 4.420 nan 0.000 0.216 505 P C 1.217 178.529 177.300 0.021 0.000 1.153 505 P CA 1.216 64.349 63.100 0.055 0.000 0.858 505 P CB 0.246 31.969 31.700 0.038 0.000 0.789 506 E N 0.763 120.966 120.200 0.006 0.000 2.333 506 E HA -0.221 4.063 4.350 -0.110 0.000 0.198 506 E C 1.190 177.768 176.600 -0.037 0.000 1.007 506 E CA 1.372 57.763 56.400 -0.014 0.000 0.845 506 E CB -0.870 28.823 29.700 -0.013 0.000 0.766 506 E HN 0.411 nan 8.360 nan 0.000 0.507 507 E N 0.481 120.662 120.200 -0.032 0.000 2.442 507 E HA 0.080 4.365 4.350 -0.110 0.000 0.195 507 E C 0.294 176.837 176.600 -0.095 0.000 1.030 507 E CA -0.281 56.083 56.400 -0.060 0.000 0.869 507 E CB 0.166 29.843 29.700 -0.039 0.000 0.857 507 E HN 0.067 nan 8.360 nan 0.000 0.505 508 R N 2.331 122.788 120.500 -0.073 0.000 2.590 508 R HA 0.081 4.355 4.340 -0.110 0.000 0.274 508 R C -2.212 173.971 176.300 -0.196 0.000 1.061 508 R CA -1.323 54.708 56.100 -0.114 0.000 1.081 508 R CB 0.131 30.406 30.300 -0.040 0.000 0.984 508 R HN -0.018 nan 8.270 nan 0.000 0.448 509 P HA -0.006 nan 4.420 nan 0.000 0.271 509 P C -0.489 176.641 177.300 -0.282 0.000 1.233 509 P CA -0.307 62.574 63.100 -0.364 0.000 0.789 509 P CB 0.438 31.865 31.700 -0.455 0.000 0.951 510 T N -1.901 112.539 114.554 -0.190 0.000 2.788 510 T HA 0.183 4.467 4.350 -0.110 0.000 0.287 510 T C 1.036 175.639 174.700 -0.162 0.000 1.007 510 T CA -0.095 61.929 62.100 -0.126 0.000 1.005 510 T CB -0.085 68.788 68.868 0.008 0.000 1.012 510 T HN 0.099 nan 8.240 nan 0.000 0.530 511 F N 0.178 120.103 119.950 -0.043 0.000 2.163 511 F HA 0.097 4.575 4.527 -0.082 0.000 0.297 511 F C 2.684 178.450 175.800 -0.057 0.000 1.094 511 F CA 1.326 59.255 58.000 -0.118 0.000 1.290 511 F CB -0.629 38.290 39.000 -0.135 0.000 1.017 511 F HN 0.868 nan 8.300 nan 0.000 0.483 512 E N -0.460 119.845 120.200 0.175 0.000 2.108 512 E HA -0.363 3.921 4.350 -0.110 0.000 0.203 512 E C 2.221 178.890 176.600 0.115 0.000 1.022 512 E CA 2.004 58.479 56.400 0.125 0.000 0.823 512 E CB -0.528 29.240 29.700 0.114 0.000 0.744 512 E HN 0.533 nan 8.360 nan 0.000 0.456 513 Y N 0.701 121.003 120.300 0.005 0.000 2.220 513 Y HA -0.103 4.379 4.550 -0.113 0.000 0.291 513 Y C 2.007 177.915 175.900 0.014 0.000 1.129 513 Y CA 1.454 59.555 58.100 0.002 0.000 1.161 513 Y CB -0.201 38.232 38.460 -0.045 0.000 0.997 513 Y HN 0.024 nan 8.280 nan 0.000 0.522 514 L N 0.301 121.601 121.223 0.130 0.000 2.012 514 L HA -0.289 3.985 4.340 -0.110 0.000 0.210 514 L C 2.733 179.629 176.870 0.044 0.000 1.073 514 L CA 2.024 56.881 54.840 0.028 0.000 0.748 514 L CB -0.768 41.184 42.059 -0.178 0.000 0.891 514 L HN 0.317 nan 8.230 nan 0.000 0.431 515 Q N -0.039 119.781 119.800 0.034 0.000 2.077 515 Q HA -0.278 3.996 4.340 -0.110 0.000 0.206 515 Q C 2.251 178.276 176.000 0.042 0.000 0.989 515 Q CA 2.171 58.006 55.803 0.054 0.000 0.853 515 Q CB -0.126 28.648 28.738 0.060 0.000 0.907 515 Q HN 0.535 nan 8.270 nan 0.000 0.418 516 A N 0.045 122.862 122.820 -0.006 0.000 1.898 516 A HA -0.161 4.093 4.320 -0.110 0.000 0.216 516 A C 1.851 179.403 177.584 -0.053 0.000 1.181 516 A CA 1.176 53.189 52.037 -0.040 0.000 0.620 516 A CB -0.940 18.014 19.000 -0.076 0.000 0.819 516 A HN 0.626 nan 8.150 nan 0.000 0.442 517 F N 0.633 120.424 119.950 -0.266 0.000 2.102 517 F HA -0.148 4.311 4.527 -0.113 0.000 0.298 517 F C 1.840 177.617 175.800 -0.039 0.000 1.105 517 F CA 1.871 59.743 58.000 -0.214 0.000 1.239 517 F CB -0.212 38.598 39.000 -0.316 0.000 0.991 517 F HN 0.139 nan 8.300 nan 0.000 0.474 518 L N -0.066 121.264 121.223 0.179 0.000 2.109 518 L HA -0.142 4.132 4.340 -0.110 0.000 0.207 518 L C 2.344 179.226 176.870 0.020 0.000 1.086 518 L CA 1.386 56.278 54.840 0.088 0.000 0.760 518 L CB -0.782 41.375 42.059 0.163 0.000 0.910 518 L HN 0.117 nan 8.230 nan 0.000 0.437 519 E N 0.114 120.331 120.200 0.029 0.000 2.118 519 E HA -0.220 4.064 4.350 -0.110 0.000 0.195 519 E C 0.998 177.604 176.600 0.010 0.000 0.992 519 E CA 1.312 57.731 56.400 0.032 0.000 0.804 519 E CB 0.037 29.753 29.700 0.027 0.000 0.741 519 E HN 0.428 nan 8.360 nan 0.000 0.458 520 D N -1.059 119.303 120.400 -0.063 0.000 2.349 520 D HA -0.027 4.548 4.640 -0.110 0.000 0.214 520 D C 0.963 177.153 176.300 -0.183 0.000 1.063 520 D CA -0.027 53.912 54.000 -0.102 0.000 0.847 520 D CB -0.042 40.675 40.800 -0.139 0.000 0.933 520 D HN 0.163 nan 8.370 nan 0.000 0.513 521 Y N 0.573 120.630 120.300 -0.405 0.000 2.069 521 Y HA -0.312 4.176 4.550 -0.104 0.000 0.278 521 Y C 1.414 176.964 175.900 -0.584 0.000 1.175 521 Y CA 1.761 59.460 58.100 -0.667 0.000 1.134 521 Y CB -0.332 37.641 38.460 -0.812 0.000 0.965 521 Y HN -0.074 nan 8.280 nan 0.000 0.498 522 F N -1.190 118.726 119.950 -0.057 0.000 2.748 522 F HA -0.039 4.420 4.527 -0.113 0.000 0.299 522 F C 2.095 177.833 175.800 -0.103 0.000 1.154 522 F CA 1.247 59.195 58.000 -0.087 0.000 1.446 522 F CB -0.407 38.592 39.000 -0.002 0.000 1.112 522 F HN -0.017 nan 8.300 nan 0.000 0.584 523 T N -2.225 112.317 114.554 -0.019 0.000 3.044 523 T HA -0.022 4.262 4.350 -0.110 0.000 0.237 523 T C 2.083 176.714 174.700 -0.115 0.000 1.001 523 T CA 1.052 63.129 62.100 -0.038 0.000 1.160 523 T CB -0.113 68.743 68.868 -0.021 0.000 0.889 523 T HN 0.021 nan 8.240 nan 0.000 0.442 524 S N 0.936 116.524 115.700 -0.188 0.000 2.446 524 S HA 0.036 4.440 4.470 -0.110 0.000 0.225 524 S C 1.951 176.387 174.600 -0.274 0.000 1.016 524 S CA 0.830 58.908 58.200 -0.202 0.000 0.943 524 S CB -0.052 63.026 63.200 -0.203 0.000 0.786 524 S HN 0.452 nan 8.310 nan 0.000 0.508 525 T N 0.485 114.760 114.554 -0.465 0.000 3.098 525 T HA 0.194 4.478 4.350 -0.110 0.000 0.246 525 T C 0.265 174.645 174.700 -0.534 0.000 0.983 525 T CA 0.199 61.967 62.100 -0.552 0.000 1.094 525 T CB 0.259 68.579 68.868 -0.913 0.000 1.035 525 T HN 0.043 nan 8.240 nan 0.000 0.456 526 E N 1.812 121.597 120.200 -0.693 0.000 3.568 526 E HA 0.216 4.501 4.350 -0.110 0.000 0.213 526 E C -2.062 174.489 176.600 -0.081 0.000 1.197 526 E CA -1.662 54.523 56.400 -0.359 0.000 1.126 526 E CB 1.311 30.775 29.700 -0.393 0.000 1.285 526 E HN 0.304 nan 8.360 nan 0.000 0.418 527 P HA -0.112 nan 4.420 nan 0.000 0.222 527 P C 0.605 177.952 177.300 0.079 0.000 1.147 527 P CA 0.944 64.058 63.100 0.022 0.000 0.790 527 P CB 0.580 32.269 31.700 -0.018 0.000 0.780 528 Q N -0.865 118.978 119.800 0.073 0.000 2.201 528 Q HA 0.089 4.364 4.340 -0.110 0.000 0.236 528 Q C -0.030 176.036 176.000 0.111 0.000 0.857 528 Q CA -0.865 54.981 55.803 0.072 0.000 1.025 528 Q CB -0.549 28.206 28.738 0.029 0.000 1.124 528 Q HN 0.377 nan 8.270 nan 0.000 0.473 529 Y N 1.871 122.230 120.300 0.099 0.000 2.810 529 Y HA -0.005 4.481 4.550 -0.106 0.000 0.332 529 Y C -0.229 175.727 175.900 0.093 0.000 1.243 529 Y CA 0.483 58.674 58.100 0.153 0.000 1.537 529 Y CB 0.445 39.114 38.460 0.348 0.000 1.265 529 Y HN 0.011 nan 8.280 nan 0.000 0.572 530 Q N 7.975 127.322 119.800 -0.755 0.000 2.337 530 Q HA 0.473 4.747 4.340 -0.110 0.000 0.270 530 Q C -2.634 172.815 176.000 -0.917 0.000 1.043 530 Q CA -2.433 52.953 55.803 -0.696 0.000 0.794 530 Q CB 1.747 30.316 28.738 -0.282 0.000 1.281 530 Q HN 0.484 nan 8.270 nan 0.000 0.446 531 P HA 0.162 nan 4.420 nan 0.000 0.265 531 P C -0.463 176.751 177.300 -0.144 0.000 1.187 531 P CA 0.146 63.087 63.100 -0.265 0.000 0.766 531 P CB 0.783 32.443 31.700 -0.067 0.000 0.820 532 G N 1.400 110.177 108.800 -0.038 0.000 3.119 532 G HA2 0.188 4.083 3.960 -0.110 0.000 0.206 532 G HA3 0.188 4.083 3.960 -0.110 0.000 0.206 532 G C 0.477 175.383 174.900 0.009 0.000 1.313 532 G CA -0.302 44.789 45.100 -0.016 0.000 1.010 532 G HN 0.315 nan 8.290 nan 0.000 0.578 533 E N 0.076 120.281 120.200 0.008 0.000 2.150 533 E HA -0.047 4.237 4.350 -0.110 0.000 0.193 533 E C 1.282 177.887 176.600 0.008 0.000 0.985 533 E CA 0.935 57.338 56.400 0.005 0.000 0.814 533 E CB 0.214 29.913 29.700 -0.002 0.000 0.752 533 E HN 0.418 nan 8.360 nan 0.000 0.466 534 N N -1.050 117.662 118.700 0.020 0.000 2.324 534 N HA 0.135 4.809 4.740 -0.110 0.000 0.235 534 N C 0.652 176.190 175.510 0.046 0.000 1.162 534 N CA 0.098 53.156 53.050 0.015 0.000 0.834 534 N CB 1.361 39.848 38.487 -0.001 0.000 1.354 534 N HN 0.015 nan 8.380 nan 0.000 0.471 535 L N 0.000 121.274 121.223 0.084 0.000 2.949 535 L HA 0.000 4.274 4.340 -0.110 0.000 0.249 535 L CA 0.000 54.925 54.840 0.142 0.000 0.813 535 L CB 0.000 42.145 42.059 0.143 0.000 0.961 535 L HN 0.000 nan 8.230 nan 0.000 0.502