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 1ykl_1_B DATA FIRST_RESID 301 DATA SEQUENCE PAQDNSRFVI RDRNWHPKAL TPDYKTSIAR SPRQALVSIP QSISETTGPN DATA SEQUENCE FSHLGFGAHD HDLLLNFNNG GLPIGERIIV AGRVVDQYGK PVPNTLVEMW DATA SEQUENCE QANAGGRCRH KNDRYLAPLD PNFGGVGRCL TDSDGYYSFR TIKPGPYPWR DATA SEQUENCE NGPNDWRPAH IHFGISGPSI ATKLITQLYF EGDPLIPMCP IVKSIANPEA DATA SEQUENCE VQQLIAKLDM NNANPMDCLA YRFDIVLRGQ RKTHFENC 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 301 P HA 0.000 nan 4.420 nan 0.000 0.216 301 P C 0.000 177.300 177.300 0.000 0.000 1.155 301 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 301 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 302 A N 0.018 122.836 122.820 -0.002 0.000 2.548 302 A HA 0.511 4.832 4.320 0.001 0.000 0.247 302 A C 0.560 178.148 177.584 0.007 0.000 1.067 302 A CA 1.083 53.122 52.037 0.003 0.000 0.757 302 A CB -0.676 18.325 19.000 0.001 0.000 0.996 302 A HN 0.910 nan 8.150 nan 0.000 0.504 303 Q N 1.624 121.430 119.800 0.010 0.000 2.309 303 Q HA 0.491 4.832 4.340 0.001 0.000 0.264 303 Q C -0.417 175.591 176.000 0.012 0.000 1.008 303 Q CA -0.138 55.669 55.803 0.007 0.000 0.853 303 Q CB 0.973 29.710 28.738 -0.002 0.000 1.314 303 Q HN 0.882 nan 8.270 nan 0.000 0.448 304 D N 0.607 121.012 120.400 0.010 0.000 2.688 304 D HA 0.092 4.733 4.640 0.001 0.000 0.228 304 D C 0.350 176.643 176.300 -0.010 0.000 1.116 304 D CA 0.253 54.261 54.000 0.012 0.000 1.023 304 D CB -0.057 40.753 40.800 0.016 0.000 1.100 304 D HN 0.635 nan 8.370 nan 0.000 0.487 305 N N -0.306 118.381 118.700 -0.022 0.000 2.388 305 N HA 0.049 4.789 4.740 0.001 0.000 0.176 305 N C 0.006 175.459 175.510 -0.096 0.000 1.062 305 N CA -0.258 52.761 53.050 -0.052 0.000 0.895 305 N CB 0.481 38.940 38.487 -0.048 0.000 1.018 305 N HN -0.033 nan 8.380 nan 0.000 0.456 306 S N -0.010 115.623 115.700 -0.111 0.000 2.593 306 S HA 0.572 5.043 4.470 0.001 0.000 0.297 306 S C -0.542 173.906 174.600 -0.254 0.000 1.112 306 S CA -0.806 57.242 58.200 -0.252 0.000 1.043 306 S CB 1.513 64.509 63.200 -0.340 0.000 1.054 306 S HN 0.078 nan 8.310 nan 0.000 0.516 307 R N 0.880 121.148 120.500 -0.386 0.000 2.795 307 R HA 0.530 4.870 4.340 0.001 0.000 0.275 307 R C -1.688 174.361 176.300 -0.417 0.000 0.981 307 R CA -0.489 55.476 56.100 -0.225 0.000 0.917 307 R CB 1.176 31.402 30.300 -0.123 0.000 1.202 307 R HN 0.542 nan 8.270 nan 0.000 0.469 308 F N 0.306 120.273 119.950 0.028 0.000 2.482 308 F HA 0.313 4.841 4.527 0.001 0.000 0.331 308 F C 0.606 176.426 175.800 0.033 0.000 1.115 308 F CA -1.055 56.969 58.000 0.041 0.000 0.955 308 F CB 1.753 40.773 39.000 0.032 0.000 1.136 308 F HN 0.011 nan 8.300 nan 0.000 0.452 309 V N 5.021 125.040 119.914 0.176 0.000 2.720 309 V HA -0.115 4.005 4.120 0.001 0.000 0.307 309 V C 0.624 176.768 176.094 0.083 0.000 1.071 309 V CA -0.179 62.165 62.300 0.075 0.000 1.199 309 V CB -0.334 31.465 31.823 -0.041 0.000 0.900 309 V HN 0.336 nan 8.190 nan 0.000 0.494 310 I N 5.192 125.800 120.570 0.064 0.000 2.845 310 I HA 0.020 4.190 4.170 0.001 0.000 0.296 310 I C 1.114 177.265 176.117 0.056 0.000 1.216 310 I CA 0.479 61.816 61.300 0.062 0.000 1.438 310 I CB -0.514 37.517 38.000 0.052 0.000 1.342 310 I HN 0.642 nan 8.210 nan 0.000 0.577 311 R N 3.260 123.805 120.500 0.075 0.000 2.643 311 R HA 0.032 4.373 4.340 0.001 0.000 0.270 311 R C -0.134 176.236 176.300 0.116 0.000 1.061 311 R CA -0.278 55.890 56.100 0.113 0.000 1.107 311 R CB 0.349 30.723 30.300 0.122 0.000 0.999 311 R HN 0.475 nan 8.270 nan 0.000 0.460 312 D N 1.966 122.451 120.400 0.142 0.000 2.485 312 D HA 0.093 4.734 4.640 0.001 0.000 0.221 312 D C 0.320 176.752 176.300 0.220 0.000 1.112 312 D CA -0.182 53.887 54.000 0.115 0.000 0.911 312 D CB 0.579 41.382 40.800 0.004 0.000 1.019 312 D HN 0.340 nan 8.370 nan 0.000 0.516 313 R N 2.091 122.706 120.500 0.191 0.000 2.339 313 R HA 0.084 4.425 4.340 0.001 0.000 0.199 313 R C 0.684 177.092 176.300 0.180 0.000 1.018 313 R CA 0.282 56.505 56.100 0.206 0.000 1.036 313 R CB 0.270 30.652 30.300 0.137 0.000 0.899 313 R HN 0.311 nan 8.270 nan 0.000 0.473 314 N N -0.760 118.042 118.700 0.169 0.000 2.236 314 N HA -0.082 4.658 4.740 0.001 0.000 0.196 314 N C 0.662 176.302 175.510 0.215 0.000 1.114 314 N CA 0.284 53.425 53.050 0.151 0.000 0.859 314 N CB 0.293 38.850 38.487 0.115 0.000 0.982 314 N HN 0.411 nan 8.380 nan 0.000 0.493 315 W N 1.538 122.825 121.300 -0.021 0.000 2.644 315 W HA 0.060 4.720 4.660 -0.001 0.000 0.279 315 W C 0.469 176.908 176.519 -0.133 0.000 1.164 315 W CA 0.506 57.793 57.345 -0.096 0.000 1.457 315 W CB -0.088 29.275 29.460 -0.162 0.000 1.087 315 W HN -0.033 nan 8.180 nan 0.000 0.573 316 H N 1.515 120.742 119.070 0.262 0.000 2.703 316 H HA 0.096 4.654 4.556 0.002 0.000 0.377 316 H C -1.772 173.583 175.328 0.045 0.000 1.392 316 H CA -0.609 55.505 56.048 0.110 0.000 1.458 316 H CB -0.295 29.544 29.762 0.129 0.000 1.529 316 H HN -0.121 nan 8.280 nan 0.000 0.619 317 P HA 0.033 nan 4.420 nan 0.000 0.271 317 P C 0.006 177.376 177.300 0.115 0.000 1.218 317 P CA -0.351 62.806 63.100 0.095 0.000 0.780 317 P CB 1.175 32.928 31.700 0.088 0.000 0.901 318 K N 1.351 121.804 120.400 0.088 0.000 2.132 318 K HA 0.234 4.555 4.320 0.001 0.000 0.240 318 K C 1.501 178.148 176.600 0.080 0.000 1.036 318 K CA -0.183 56.152 56.287 0.080 0.000 0.888 318 K CB 0.100 32.637 32.500 0.062 0.000 1.071 318 K HN 0.457 nan 8.250 nan 0.000 0.502 319 A N 0.755 123.613 122.820 0.062 0.000 1.874 319 A HA -0.058 4.262 4.320 0.001 0.000 0.214 319 A C 0.722 178.330 177.584 0.039 0.000 1.189 319 A CA 0.728 52.795 52.037 0.051 0.000 0.615 319 A CB -0.082 18.940 19.000 0.036 0.000 0.830 319 A HN 0.379 nan 8.150 nan 0.000 0.443 320 L N 2.462 123.705 121.223 0.033 0.000 2.282 320 L HA 0.442 4.783 4.340 0.001 0.000 0.287 320 L C -0.293 176.597 176.870 0.034 0.000 1.075 320 L CA 0.533 55.384 54.840 0.018 0.000 0.839 320 L CB 0.107 42.174 42.059 0.013 0.000 1.219 320 L HN 0.266 nan 8.230 nan 0.000 0.434 321 T N 3.433 118.014 114.554 0.045 0.000 3.068 321 T HA 0.419 4.770 4.350 0.001 0.000 0.364 321 T C -2.031 172.712 174.700 0.072 0.000 1.161 321 T CA -1.427 60.718 62.100 0.074 0.000 1.155 321 T CB 1.091 70.035 68.868 0.126 0.000 1.060 321 T HN 0.397 nan 8.240 nan 0.000 0.513 322 P HA -0.055 nan 4.420 nan 0.000 0.219 322 P C 0.909 178.242 177.300 0.055 0.000 1.146 322 P CA 0.904 64.022 63.100 0.032 0.000 0.808 322 P CB 0.170 31.876 31.700 0.011 0.000 0.779 323 D N -1.783 118.663 120.400 0.077 0.000 2.263 323 D HA -0.162 4.479 4.640 0.001 0.000 0.208 323 D C 0.529 176.924 176.300 0.159 0.000 0.971 323 D CA 0.882 54.929 54.000 0.079 0.000 0.867 323 D CB -0.611 40.221 40.800 0.054 0.000 0.929 323 D HN 0.236 nan 8.370 nan 0.000 0.492 324 Y N 2.712 123.043 120.300 0.053 0.000 2.714 324 Y HA 0.157 4.708 4.550 0.001 0.000 0.333 324 Y C 1.097 177.043 175.900 0.077 0.000 1.220 324 Y CA -1.158 57.013 58.100 0.117 0.000 1.513 324 Y CB -0.461 38.083 38.460 0.141 0.000 1.435 324 Y HN -0.242 nan 8.280 nan 0.000 0.489 325 K N 1.214 121.678 120.400 0.106 0.000 2.077 325 K HA -0.229 4.092 4.320 0.001 0.000 0.213 325 K C 1.586 178.098 176.600 -0.146 0.000 1.051 325 K CA 2.516 58.783 56.287 -0.034 0.000 0.929 325 K CB -0.137 32.346 32.500 -0.028 0.000 0.715 325 K HN 0.506 nan 8.250 nan 0.000 0.451 326 T N 0.604 115.011 114.554 -0.245 0.000 2.881 326 T HA -0.144 4.207 4.350 0.001 0.000 0.270 326 T C 2.026 176.498 174.700 -0.381 0.000 1.068 326 T CA 1.434 63.374 62.100 -0.268 0.000 1.131 326 T CB -0.273 68.457 68.868 -0.231 0.000 0.871 326 T HN 0.411 nan 8.240 nan 0.000 0.479 327 S N 1.661 116.985 115.700 -0.626 0.000 2.400 327 S HA -0.106 4.364 4.470 0.001 0.000 0.232 327 S C 2.027 176.522 174.600 -0.175 0.000 1.025 327 S CA 0.759 58.720 58.200 -0.399 0.000 0.993 327 S CB -0.802 62.201 63.200 -0.327 0.000 0.808 327 S HN 0.574 nan 8.310 nan 0.000 0.478 328 I N 2.060 122.549 120.570 -0.136 0.000 2.127 328 I HA -0.161 4.010 4.170 0.001 0.000 0.241 328 I C 2.914 178.997 176.117 -0.057 0.000 1.075 328 I CA 1.577 62.833 61.300 -0.072 0.000 1.334 328 I CB -0.653 37.315 38.000 -0.054 0.000 1.040 328 I HN 0.481 nan 8.210 nan 0.000 0.405 329 A N 0.192 122.976 122.820 -0.061 0.000 2.251 329 A HA 0.093 4.413 4.320 0.001 0.000 0.209 329 A C 1.772 179.333 177.584 -0.039 0.000 1.187 329 A CA 0.273 52.286 52.037 -0.041 0.000 0.823 329 A CB -0.270 18.709 19.000 -0.035 0.000 0.846 329 A HN 0.347 nan 8.150 nan 0.000 0.486 330 R N 0.507 120.973 120.500 -0.056 0.000 2.652 330 R HA 0.162 4.502 4.340 0.001 0.000 0.372 330 R C -0.579 175.702 176.300 -0.032 0.000 1.104 330 R CA 0.388 56.463 56.100 -0.042 0.000 1.072 330 R CB 0.419 30.688 30.300 -0.051 0.000 1.367 330 R HN 0.456 nan 8.270 nan 0.000 0.577 331 S N 0.522 116.206 115.700 -0.028 0.000 2.561 331 S HA 0.529 4.999 4.470 0.001 0.000 0.303 331 S C -2.238 172.359 174.600 -0.005 0.000 1.110 331 S CA -1.518 56.674 58.200 -0.012 0.000 1.034 331 S CB 2.130 65.322 63.200 -0.013 0.000 1.010 331 S HN -0.032 nan 8.310 nan 0.000 0.482 332 P HA 0.284 nan 4.420 nan 0.000 0.269 332 P C 0.054 177.357 177.300 0.005 0.000 1.215 332 P CA -0.521 62.581 63.100 0.004 0.000 0.780 332 P CB 0.730 32.434 31.700 0.007 0.000 0.898 333 R N -0.114 120.388 120.500 0.004 0.000 2.206 333 R HA 0.117 4.457 4.340 0.001 0.000 0.198 333 R C 0.974 177.279 176.300 0.008 0.000 0.986 333 R CA 0.530 56.633 56.100 0.005 0.000 1.029 333 R CB -0.024 30.278 30.300 0.003 0.000 0.966 333 R HN 0.576 nan 8.270 nan 0.000 0.487 334 Q N 0.373 120.178 119.800 0.008 0.000 2.256 334 Q HA 0.464 4.805 4.340 0.001 0.000 0.232 334 Q C -0.210 175.797 176.000 0.012 0.000 0.965 334 Q CA -0.330 55.479 55.803 0.010 0.000 0.908 334 Q CB 1.071 29.814 28.738 0.008 0.000 1.209 334 Q HN 0.059 nan 8.270 nan 0.000 0.489 335 A N 1.102 123.930 122.820 0.014 0.000 2.304 335 A HA 0.439 4.760 4.320 0.001 0.000 0.271 335 A C -0.085 177.509 177.584 0.016 0.000 1.091 335 A CA -0.538 51.509 52.037 0.017 0.000 0.812 335 A CB 0.209 19.220 19.000 0.017 0.000 1.056 335 A HN 0.647 nan 8.150 nan 0.000 0.489 336 L N 1.468 122.702 121.223 0.019 0.000 2.410 336 L HA 0.156 4.497 4.340 0.001 0.000 0.273 336 L C -0.284 176.597 176.870 0.019 0.000 1.152 336 L CA -0.397 54.455 54.840 0.018 0.000 0.855 336 L CB 0.659 42.730 42.059 0.021 0.000 1.129 336 L HN 0.386 nan 8.230 nan 0.000 0.463 337 V N 3.341 123.265 119.914 0.017 0.000 2.455 337 V HA 0.062 4.183 4.120 0.001 0.000 0.273 337 V C 0.656 176.761 176.094 0.019 0.000 1.045 337 V CA -0.074 62.236 62.300 0.017 0.000 0.976 337 V CB 1.242 33.074 31.823 0.015 0.000 0.993 337 V HN 0.804 nan 8.190 nan 0.000 0.475 338 S N 6.217 121.930 115.700 0.021 0.000 2.576 338 S HA 0.639 5.110 4.470 0.001 0.000 0.276 338 S C -0.146 174.468 174.600 0.024 0.000 1.339 338 S CA -0.267 57.948 58.200 0.024 0.000 1.039 338 S CB 0.441 63.657 63.200 0.027 0.000 0.902 338 S HN 0.675 nan 8.310 nan 0.000 0.516 339 I N -0.151 120.435 120.570 0.026 0.000 2.722 339 I HA 0.611 4.782 4.170 0.001 0.000 0.295 339 I C -2.920 173.216 176.117 0.032 0.000 1.161 339 I CA -2.636 58.679 61.300 0.026 0.000 1.032 339 I CB 1.173 39.187 38.000 0.022 0.000 1.244 339 I HN 0.308 nan 8.210 nan 0.000 0.421 340 P HA 0.213 nan 4.420 nan 0.000 0.269 340 P C -0.989 176.336 177.300 0.043 0.000 1.209 340 P CA -0.179 62.944 63.100 0.039 0.000 0.776 340 P CB 0.511 32.232 31.700 0.035 0.000 0.876 341 Q N 0.818 120.651 119.800 0.055 0.000 2.337 341 Q HA 0.352 4.693 4.340 0.001 0.000 0.270 341 Q C 0.240 176.274 176.000 0.057 0.000 1.002 341 Q CA 0.236 56.080 55.803 0.069 0.000 0.888 341 Q CB 0.565 29.362 28.738 0.099 0.000 1.222 341 Q HN 0.646 nan 8.270 nan 0.000 0.400 342 S N 1.200 116.933 115.700 0.055 0.000 2.806 342 S HA 0.363 4.834 4.470 0.001 0.000 0.306 342 S C 0.583 175.212 174.600 0.048 0.000 1.167 342 S CA -0.930 57.296 58.200 0.043 0.000 0.847 342 S CB 0.402 63.621 63.200 0.031 0.000 1.216 342 S HN 0.764 nan 8.310 nan 0.000 0.532 343 I N 1.155 121.747 120.570 0.037 0.000 2.530 343 I HA -0.139 4.032 4.170 0.001 0.000 0.257 343 I C 1.947 178.084 176.117 0.032 0.000 1.179 343 I CA 1.405 62.727 61.300 0.037 0.000 1.440 343 I CB -0.335 37.679 38.000 0.023 0.000 1.087 343 I HN 0.715 nan 8.210 nan 0.000 0.440 344 S N 0.601 116.317 115.700 0.026 0.000 2.368 344 S HA -0.170 4.301 4.470 0.001 0.000 0.224 344 S C 1.643 176.251 174.600 0.015 0.000 1.029 344 S CA 1.634 59.844 58.200 0.017 0.000 0.988 344 S CB -0.084 63.125 63.200 0.014 0.000 0.838 344 S HN 0.517 nan 8.310 nan 0.000 0.462 345 E N 0.032 120.247 120.200 0.025 0.000 2.364 345 E HA 0.048 4.399 4.350 0.001 0.000 0.196 345 E C 1.942 178.555 176.600 0.021 0.000 0.990 345 E CA 0.847 57.255 56.400 0.012 0.000 0.886 345 E CB -0.065 29.653 29.700 0.030 0.000 0.866 345 E HN 0.593 nan 8.360 nan 0.000 0.493 346 T N -1.968 112.643 114.554 0.096 0.000 3.107 346 T HA 0.096 4.446 4.350 0.001 0.000 0.249 346 T C 0.809 175.629 174.700 0.200 0.000 1.096 346 T CA 0.230 62.471 62.100 0.235 0.000 1.012 346 T CB -0.299 68.750 68.868 0.302 0.000 0.977 346 T HN 0.109 nan 8.240 nan 0.000 0.527 347 T N -2.016 112.582 114.554 0.073 0.000 2.926 347 T HA 0.814 5.164 4.350 0.001 0.000 0.289 347 T C -0.059 174.636 174.700 -0.008 0.000 1.054 347 T CA -0.471 61.657 62.100 0.046 0.000 1.015 347 T CB 1.965 70.849 68.868 0.027 0.000 1.167 347 T HN 0.521 nan 8.240 nan 0.000 0.526 348 G N 0.455 109.238 108.800 -0.028 0.000 2.559 348 G HA2 0.659 4.620 3.960 0.001 0.000 0.291 348 G HA3 0.659 4.620 3.960 0.001 0.000 0.291 348 G C -3.085 171.744 174.900 -0.119 0.000 1.424 348 G CA -1.102 43.961 45.100 -0.062 0.000 0.786 348 G HN 0.813 nan 8.290 nan 0.000 0.485 349 P HA 0.234 nan 4.420 nan 0.000 0.272 349 P C -1.160 175.819 177.300 -0.535 0.000 1.223 349 P CA -0.362 62.459 63.100 -0.465 0.000 0.784 349 P CB 1.260 32.511 31.700 -0.749 0.000 0.923 350 N N 1.781 120.184 118.700 -0.495 0.000 2.442 350 N HA 0.177 4.918 4.740 0.001 0.000 0.274 350 N C -0.802 174.550 175.510 -0.263 0.000 1.002 350 N CA -0.552 52.344 53.050 -0.256 0.000 0.910 350 N CB 0.424 38.846 38.487 -0.108 0.000 1.244 350 N HN 0.189 nan 8.380 nan 0.000 0.492 351 F N 1.659 121.635 119.950 0.042 0.000 2.713 351 F HA 0.225 4.753 4.527 0.001 0.000 0.294 351 F C 2.006 177.847 175.800 0.068 0.000 1.152 351 F CA -0.379 57.660 58.000 0.065 0.000 1.385 351 F CB 0.256 39.330 39.000 0.123 0.000 0.981 351 F HN 0.403 nan 8.300 nan 0.000 0.514 352 S N -0.563 115.176 115.700 0.065 0.000 2.383 352 S HA -0.230 4.240 4.470 0.001 0.000 0.229 352 S C 1.233 175.760 174.600 -0.121 0.000 1.030 352 S CA 1.483 59.627 58.200 -0.094 0.000 1.002 352 S CB -0.432 62.550 63.200 -0.364 0.000 0.829 352 S HN 0.592 nan 8.310 nan 0.000 0.467 353 H N -0.581 118.578 119.070 0.148 0.000 2.505 353 H HA 0.359 4.916 4.556 0.001 0.000 0.289 353 H C -0.168 175.178 175.328 0.031 0.000 1.052 353 H CA -0.614 55.486 56.048 0.087 0.000 1.156 353 H CB 0.139 29.932 29.762 0.050 0.000 1.507 353 H HN 0.151 nan 8.280 nan 0.000 0.548 354 L N 1.492 122.758 121.223 0.071 0.000 2.380 354 L HA 0.335 4.676 4.340 0.001 0.000 0.273 354 L C 0.775 177.399 176.870 -0.410 0.000 1.138 354 L CA -0.159 54.571 54.840 -0.183 0.000 0.832 354 L CB 0.754 42.665 42.059 -0.247 0.000 1.124 354 L HN 0.167 nan 8.230 nan 0.000 0.454 355 G N 4.883 113.488 108.800 -0.326 0.000 2.393 355 G HA2 0.392 4.353 3.960 0.001 0.000 0.311 355 G HA3 0.392 4.353 3.960 0.001 0.000 0.311 355 G C -0.822 173.914 174.900 -0.272 0.000 1.067 355 G CA -0.363 44.621 45.100 -0.194 0.000 1.000 355 G HN 0.454 nan 8.290 nan 0.000 0.422 356 F N 1.765 121.738 119.950 0.039 0.000 2.394 356 F HA 0.488 5.016 4.527 0.001 0.000 0.340 356 F C 1.325 177.142 175.800 0.028 0.000 1.105 356 F CA -0.427 57.595 58.000 0.036 0.000 1.124 356 F CB 1.449 40.471 39.000 0.037 0.000 1.145 356 F HN 0.543 nan 8.300 nan 0.000 0.505 357 G N 0.770 109.685 108.800 0.193 0.000 2.664 357 G HA2 0.321 4.281 3.960 0.001 0.000 0.242 357 G HA3 0.321 4.281 3.960 0.001 0.000 0.242 357 G C 0.779 175.745 174.900 0.110 0.000 1.225 357 G CA -0.079 45.089 45.100 0.115 0.000 0.849 357 G HN 0.918 nan 8.290 nan 0.000 0.581 358 A N -0.096 122.702 122.820 -0.036 0.000 2.014 358 A HA 0.015 4.336 4.320 0.001 0.000 0.218 358 A C 1.539 178.983 177.584 -0.233 0.000 1.163 358 A CA 1.100 53.037 52.037 -0.166 0.000 0.652 358 A CB -0.207 18.566 19.000 -0.379 0.000 0.808 358 A HN 0.654 nan 8.150 nan 0.000 0.449 359 H N -0.696 118.457 119.070 0.138 0.000 2.528 359 H HA 0.124 4.680 4.556 0.001 0.000 0.282 359 H C 0.261 175.614 175.328 0.041 0.000 1.097 359 H CA -0.146 55.918 56.048 0.026 0.000 1.121 359 H CB 0.090 29.860 29.762 0.012 0.000 1.590 359 H HN 0.388 nan 8.280 nan 0.000 0.553 360 D N 0.481 121.027 120.400 0.244 0.000 2.182 360 D HA -0.151 4.490 4.640 0.001 0.000 0.201 360 D C 1.625 178.105 176.300 0.299 0.000 0.986 360 D CA 1.326 55.491 54.000 0.275 0.000 0.847 360 D CB -0.086 40.919 40.800 0.342 0.000 0.942 360 D HN 0.761 nan 8.370 nan 0.000 0.467 361 H N -2.452 116.750 119.070 0.220 0.000 2.549 361 H HA 0.307 4.864 4.556 0.001 0.000 0.279 361 H C -0.423 175.112 175.328 0.344 0.000 1.018 361 H CA -0.420 55.819 56.048 0.318 0.000 1.175 361 H CB 0.349 30.122 29.762 0.019 0.000 1.485 361 H HN -0.208 nan 8.280 nan 0.000 0.543 362 D N 1.022 121.289 120.400 -0.221 0.000 2.440 362 D HA 0.099 4.740 4.640 0.001 0.000 0.252 362 D C 0.133 176.449 176.300 0.026 0.000 1.180 362 D CA -0.613 53.310 54.000 -0.127 0.000 0.894 362 D CB 1.282 41.938 40.800 -0.239 0.000 1.111 362 D HN 0.192 nan 8.370 nan 0.000 0.544 363 L N 3.365 124.647 121.223 0.098 0.000 2.554 363 L HA 0.082 4.423 4.340 0.001 0.000 0.226 363 L C 1.887 178.852 176.870 0.159 0.000 1.137 363 L CA 0.362 55.256 54.840 0.090 0.000 0.863 363 L CB -0.107 42.012 42.059 0.100 0.000 0.985 363 L HN 0.440 nan 8.230 nan 0.000 0.451 364 L N -1.183 120.127 121.223 0.145 0.000 2.492 364 L HA 0.050 4.390 4.340 0.001 0.000 0.223 364 L C 1.563 178.479 176.870 0.077 0.000 1.132 364 L CA 1.431 56.358 54.840 0.145 0.000 0.850 364 L CB -0.223 41.894 42.059 0.097 0.000 0.966 364 L HN 0.229 nan 8.230 nan 0.000 0.454 365 L N -1.319 119.915 121.223 0.019 0.000 3.128 365 L HA 0.155 4.495 4.340 0.001 0.000 0.277 365 L C 1.059 177.909 176.870 -0.033 0.000 1.171 365 L CA 0.017 54.814 54.840 -0.071 0.000 1.008 365 L CB 0.018 41.900 42.059 -0.295 0.000 1.442 365 L HN 0.224 nan 8.230 nan 0.000 0.584 366 N N -0.216 118.513 118.700 0.049 0.000 2.434 366 N HA -0.088 4.652 4.740 0.001 0.000 0.196 366 N C 0.954 176.539 175.510 0.125 0.000 1.183 366 N CA 0.370 53.477 53.050 0.096 0.000 0.849 366 N CB -0.003 38.556 38.487 0.121 0.000 0.992 366 N HN 0.260 nan 8.380 nan 0.000 0.460 367 F N 0.986 120.904 119.950 -0.053 0.000 2.532 367 F HA 0.365 4.892 4.527 0.001 0.000 0.278 367 F C 0.003 175.787 175.800 -0.027 0.000 0.975 367 F CA -0.517 57.447 58.000 -0.060 0.000 1.292 367 F CB -0.288 38.650 39.000 -0.104 0.000 1.112 367 F HN 0.012 nan 8.300 nan 0.000 0.703 368 N N 1.775 120.474 118.700 -0.001 0.000 2.776 368 N HA -0.271 4.470 4.740 0.001 0.000 0.292 368 N C -0.686 174.722 175.510 -0.170 0.000 1.561 368 N CA 0.733 53.749 53.050 -0.058 0.000 1.336 368 N CB -0.263 38.192 38.487 -0.053 0.000 0.970 368 N HN 0.397 nan 8.380 nan 0.000 0.524 369 N N 1.989 120.634 118.700 -0.093 0.000 2.390 369 N HA 0.200 4.941 4.740 0.001 0.000 0.259 369 N C 0.510 176.007 175.510 -0.023 0.000 1.395 369 N CA 0.682 53.679 53.050 -0.088 0.000 0.852 369 N CB 0.998 39.418 38.487 -0.112 0.000 1.371 369 N HN 0.808 nan 8.380 nan 0.000 0.491 370 G N -0.519 108.271 108.800 -0.017 0.000 2.192 370 G HA2 -0.084 3.876 3.960 0.001 0.000 0.193 370 G HA3 -0.084 3.876 3.960 0.001 0.000 0.193 370 G C 0.269 175.175 174.900 0.009 0.000 0.999 370 G CA -0.125 44.973 45.100 -0.005 0.000 0.659 370 G HN 0.674 nan 8.290 nan 0.000 0.503 371 G N -1.262 107.553 108.800 0.025 0.000 2.494 371 G HA2 0.627 4.587 3.960 0.001 0.000 0.308 371 G HA3 0.627 4.587 3.960 0.001 0.000 0.308 371 G C -1.805 173.125 174.900 0.049 0.000 1.263 371 G CA -0.623 44.495 45.100 0.030 0.000 0.840 371 G HN 0.680 nan 8.290 nan 0.000 0.479 372 L N 1.715 122.965 121.223 0.046 0.000 2.325 372 L HA 0.564 4.905 4.340 0.001 0.000 0.279 372 L C -1.868 175.046 176.870 0.073 0.000 1.054 372 L CA -2.152 52.724 54.840 0.059 0.000 0.804 372 L CB 0.819 42.901 42.059 0.039 0.000 1.200 372 L HN 0.253 nan 8.230 nan 0.000 0.436 373 P HA 0.209 nan 4.420 nan 0.000 0.271 373 P C -0.404 176.892 177.300 -0.007 0.000 1.233 373 P CA -0.159 62.988 63.100 0.079 0.000 0.789 373 P CB 0.601 32.361 31.700 0.101 0.000 0.951 374 I N 0.621 121.162 120.570 -0.048 0.000 2.365 374 I HA 0.618 4.789 4.170 0.001 0.000 0.291 374 I C 0.934 176.977 176.117 -0.124 0.000 1.004 374 I CA 0.788 62.050 61.300 -0.064 0.000 1.311 374 I CB 0.689 38.660 38.000 -0.047 0.000 1.401 374 I HN 0.568 nan 8.210 nan 0.000 0.491 375 G N 4.544 113.281 108.800 -0.105 0.000 2.352 375 G HA2 0.062 4.023 3.960 0.001 0.000 0.302 375 G HA3 0.062 4.023 3.960 0.001 0.000 0.302 375 G C -1.558 173.283 174.900 -0.099 0.000 1.370 375 G CA -1.024 43.994 45.100 -0.136 0.000 0.918 375 G HN 0.521 nan 8.290 nan 0.000 0.610 376 E N 0.584 120.722 120.200 -0.103 0.000 2.299 376 E HA 0.337 4.688 4.350 0.001 0.000 0.272 376 E C 0.168 176.746 176.600 -0.038 0.000 1.043 376 E CA -0.065 56.299 56.400 -0.060 0.000 0.895 376 E CB 1.013 30.674 29.700 -0.064 0.000 1.011 376 E HN 0.384 nan 8.360 nan 0.000 0.432 377 R N 3.150 123.649 120.500 -0.001 0.000 2.340 377 R HA 0.409 4.750 4.340 0.001 0.000 0.300 377 R C 0.160 176.503 176.300 0.071 0.000 1.069 377 R CA -0.037 56.081 56.100 0.030 0.000 0.984 377 R CB 0.224 30.545 30.300 0.035 0.000 1.003 377 R HN 0.542 nan 8.270 nan 0.000 0.459 378 I N -1.068 119.570 120.570 0.113 0.000 2.913 378 I HA 0.494 4.664 4.170 0.001 0.000 0.302 378 I C -0.933 175.313 176.117 0.216 0.000 1.246 378 I CA -1.439 59.973 61.300 0.186 0.000 1.010 378 I CB 1.812 39.973 38.000 0.270 0.000 1.259 378 I HN 0.220 nan 8.210 nan 0.000 0.434 379 I N 4.041 124.751 120.570 0.234 0.000 2.437 379 I HA 0.514 4.685 4.170 0.001 0.000 0.298 379 I C 0.009 176.325 176.117 0.332 0.000 0.984 379 I CA -1.056 60.392 61.300 0.246 0.000 1.214 379 I CB 1.657 39.763 38.000 0.178 0.000 1.365 379 I HN 0.352 nan 8.210 nan 0.000 0.469 380 V N 4.969 125.124 119.914 0.400 0.000 2.495 380 V HA 0.898 5.019 4.120 0.001 0.000 0.298 380 V C 0.023 176.379 176.094 0.437 0.000 1.031 380 V CA -0.428 62.154 62.300 0.470 0.000 0.871 380 V CB 1.608 33.759 31.823 0.547 0.000 0.988 380 V HN 0.976 nan 8.190 nan 0.000 0.432 381 A N 3.349 126.317 122.820 0.246 0.000 2.606 381 A HA 1.047 5.368 4.320 0.001 0.000 0.293 381 A C -0.280 177.159 177.584 -0.241 0.000 1.082 381 A CA 0.003 51.962 52.037 -0.131 0.000 0.685 381 A CB 2.081 21.059 19.000 -0.037 0.000 1.284 381 A HN 1.626 nan 8.150 nan 0.000 0.408 382 G N -0.380 108.073 108.800 -0.579 0.000 2.340 382 G HA2 0.567 4.528 3.960 0.001 0.000 0.299 382 G HA3 0.567 4.528 3.960 0.001 0.000 0.299 382 G C -1.620 173.106 174.900 -0.289 0.000 1.291 382 G CA -0.598 44.343 45.100 -0.264 0.000 0.841 382 G HN 0.815 nan 8.290 nan 0.000 0.500 383 R N -0.817 119.579 120.500 -0.174 0.000 2.744 383 R HA 0.669 5.010 4.340 0.001 0.000 0.279 383 R C -1.134 175.100 176.300 -0.110 0.000 0.977 383 R CA -0.608 55.301 56.100 -0.318 0.000 0.906 383 R CB 2.330 32.315 30.300 -0.525 0.000 1.197 383 R HN 0.429 nan 8.270 nan 0.000 0.463 384 V N 4.978 124.852 119.914 -0.067 0.000 2.370 384 V HA 0.412 4.532 4.120 0.001 0.000 0.279 384 V C 0.146 176.200 176.094 -0.066 0.000 1.029 384 V CA -0.550 61.732 62.300 -0.029 0.000 0.870 384 V CB 1.005 32.850 31.823 0.037 0.000 0.984 384 V HN 0.585 nan 8.190 nan 0.000 0.451 385 V N 1.375 121.256 119.914 -0.055 0.000 3.126 385 V HA 0.854 4.975 4.120 0.001 0.000 0.314 385 V C -0.622 175.474 176.094 0.003 0.000 1.138 385 V CA -0.816 61.466 62.300 -0.030 0.000 1.034 385 V CB 2.257 34.055 31.823 -0.042 0.000 1.075 385 V HN 0.791 nan 8.190 nan 0.000 0.442 386 D N 0.480 120.900 120.400 0.035 0.000 2.478 386 D HA 0.281 4.922 4.640 0.001 0.000 0.263 386 D C 0.781 177.075 176.300 -0.009 0.000 1.153 386 D CA -0.371 53.659 54.000 0.051 0.000 1.038 386 D CB 1.063 41.940 40.800 0.129 0.000 1.120 386 D HN 0.636 nan 8.370 nan 0.000 0.564 387 Q N -1.192 118.552 119.800 -0.092 0.000 2.291 387 Q HA -0.143 4.198 4.340 0.001 0.000 0.206 387 Q C 1.211 177.053 176.000 -0.263 0.000 0.976 387 Q CA 1.196 56.869 55.803 -0.217 0.000 0.875 387 Q CB -0.404 28.144 28.738 -0.317 0.000 0.927 387 Q HN 0.548 nan 8.270 nan 0.000 0.450 388 Y N -0.375 119.919 120.300 -0.011 0.000 2.578 388 Y HA 0.104 4.655 4.550 0.001 0.000 0.297 388 Y C 1.614 177.504 175.900 -0.016 0.000 1.176 388 Y CA 0.400 58.490 58.100 -0.015 0.000 1.315 388 Y CB 0.296 38.747 38.460 -0.015 0.000 1.031 388 Y HN 0.229 nan 8.280 nan 0.000 0.524 389 G N 0.946 109.801 108.800 0.092 0.000 2.143 389 G HA2 -0.334 3.626 3.960 0.001 0.000 0.249 389 G HA3 -0.334 3.626 3.960 0.001 0.000 0.249 389 G C 0.193 175.122 174.900 0.049 0.000 0.981 389 G CA 0.181 45.310 45.100 0.048 0.000 0.665 389 G HN 0.420 nan 8.290 nan 0.000 0.528 390 K N 0.865 121.310 120.400 0.075 0.000 2.205 390 K HA 0.563 4.884 4.320 0.001 0.000 0.279 390 K C -2.433 174.182 176.600 0.025 0.000 1.027 390 K CA -1.798 54.519 56.287 0.049 0.000 0.932 390 K CB 1.225 33.765 32.500 0.066 0.000 1.032 390 K HN 0.045 nan 8.250 nan 0.000 0.466 391 P HA -0.020 nan 4.420 nan 0.000 0.271 391 P C -1.145 176.156 177.300 0.002 0.000 1.218 391 P CA -0.505 62.577 63.100 -0.029 0.000 0.780 391 P CB 0.816 32.491 31.700 -0.042 0.000 0.901 392 V N 5.078 124.992 119.914 -0.000 0.000 2.275 392 V HA 0.272 4.392 4.120 0.001 0.000 0.272 392 V C -1.849 174.263 176.094 0.029 0.000 1.028 392 V CA -1.743 60.577 62.300 0.034 0.000 0.810 392 V CB 0.861 32.714 31.823 0.049 0.000 1.043 392 V HN 0.586 nan 8.190 nan 0.000 0.453 393 P HA 0.221 nan 4.420 nan 0.000 0.276 393 P C -0.126 177.201 177.300 0.045 0.000 1.244 393 P CA -0.285 62.835 63.100 0.032 0.000 0.801 393 P CB 0.387 32.104 31.700 0.029 0.000 1.006 394 N N -2.566 116.158 118.700 0.040 0.000 2.707 394 N HA -0.171 4.569 4.740 0.001 0.000 0.253 394 N C -0.074 175.491 175.510 0.093 0.000 0.998 394 N CA 0.998 54.079 53.050 0.051 0.000 0.751 394 N CB -1.875 36.634 38.487 0.037 0.000 0.920 394 N HN 0.456 nan 8.380 nan 0.000 0.539 395 T N -0.302 114.311 114.554 0.097 0.000 2.948 395 T HA 0.641 4.992 4.350 0.001 0.000 0.285 395 T C -0.563 174.224 174.700 0.146 0.000 1.019 395 T CA -0.841 61.346 62.100 0.145 0.000 1.013 395 T CB 0.993 69.932 68.868 0.119 0.000 1.117 395 T HN 0.237 nan 8.240 nan 0.000 0.533 396 L N 3.586 124.921 121.223 0.188 0.000 2.275 396 L HA 0.707 5.048 4.340 0.001 0.000 0.288 396 L C -1.223 175.687 176.870 0.066 0.000 1.046 396 L CA -0.240 54.657 54.840 0.094 0.000 0.805 396 L CB 1.076 43.100 42.059 -0.059 0.000 1.193 396 L HN 0.354 nan 8.230 nan 0.000 0.426 397 V N 5.108 125.064 119.914 0.070 0.000 2.407 397 V HA 0.513 4.633 4.120 0.001 0.000 0.291 397 V C -0.451 175.731 176.094 0.147 0.000 1.018 397 V CA -0.607 61.755 62.300 0.103 0.000 0.842 397 V CB 1.440 33.294 31.823 0.052 0.000 0.996 397 V HN 0.799 nan 8.190 nan 0.000 0.426 398 E N 5.142 125.363 120.200 0.036 0.000 2.222 398 E HA 0.777 5.128 4.350 0.001 0.000 0.267 398 E C -0.828 175.641 176.600 -0.219 0.000 0.884 398 E CA -0.852 55.553 56.400 0.008 0.000 0.764 398 E CB 2.539 32.287 29.700 0.080 0.000 1.169 398 E HN 0.718 nan 8.360 nan 0.000 0.413 399 M N 0.730 120.109 119.600 -0.367 0.000 2.550 399 M HA 0.772 5.253 4.480 0.001 0.000 0.292 399 M C -1.868 174.310 176.300 -0.202 0.000 1.221 399 M CA -0.618 54.288 55.300 -0.657 0.000 0.873 399 M CB 1.273 33.017 32.600 -1.428 0.000 1.727 399 M HN 0.567 nan 8.290 nan 0.000 0.459 400 W N 0.542 121.672 121.300 -0.282 0.000 3.137 400 W HA 0.854 5.515 4.660 0.002 0.000 0.324 400 W C -1.954 174.534 176.519 -0.052 0.000 1.253 400 W CA -0.470 56.777 57.345 -0.163 0.000 1.183 400 W CB 0.820 30.195 29.460 -0.143 0.000 1.424 400 W HN 1.186 nan 8.180 nan 0.000 0.566 401 Q N 1.036 120.881 119.800 0.076 0.000 2.900 401 Q HA 0.687 5.028 4.340 0.001 0.000 0.297 401 Q C -1.427 174.647 176.000 0.123 0.000 0.889 401 Q CA -1.109 54.702 55.803 0.013 0.000 0.777 401 Q CB 1.128 29.849 28.738 -0.029 0.000 1.518 401 Q HN 1.025 nan 8.270 nan 0.000 0.430 402 A N 1.167 124.022 122.820 0.059 0.000 2.259 402 A HA 0.608 4.929 4.320 0.001 0.000 0.278 402 A C -0.106 177.540 177.584 0.104 0.000 1.107 402 A CA 0.068 52.151 52.037 0.077 0.000 0.828 402 A CB -0.011 18.993 19.000 0.006 0.000 1.111 402 A HN 0.828 nan 8.150 nan 0.000 0.498 403 N N -0.567 118.156 118.700 0.038 0.000 2.374 403 N HA 0.359 5.100 4.740 0.001 0.000 0.284 403 N C 0.924 176.302 175.510 -0.220 0.000 1.280 403 N CA 0.283 53.195 53.050 -0.229 0.000 0.963 403 N CB -0.061 38.353 38.487 -0.121 0.000 1.141 403 N HN 0.625 nan 8.380 nan 0.000 0.565 404 A N -1.591 121.060 122.820 -0.283 0.000 2.076 404 A HA 0.047 4.367 4.320 0.001 0.000 0.220 404 A C 1.686 179.229 177.584 -0.070 0.000 1.160 404 A CA 1.625 53.552 52.037 -0.184 0.000 0.653 404 A CB -1.381 17.509 19.000 -0.183 0.000 0.801 404 A HN 0.826 nan 8.150 nan 0.000 0.455 405 G N -2.633 106.157 108.800 -0.017 0.000 3.393 405 G HA2 0.411 4.371 3.960 0.001 0.000 0.255 405 G HA3 0.411 4.371 3.960 0.001 0.000 0.255 405 G C 1.000 176.023 174.900 0.206 0.000 1.097 405 G CA 0.425 45.572 45.100 0.078 0.000 0.780 405 G HN 1.544 nan 8.290 nan 0.000 0.540 406 G N -0.106 108.790 108.800 0.159 0.000 2.141 406 G HA2 -0.262 3.698 3.960 0.001 0.000 0.242 406 G HA3 -0.262 3.698 3.960 0.001 0.000 0.242 406 G C 0.422 175.420 174.900 0.163 0.000 0.982 406 G CA 0.259 45.505 45.100 0.243 0.000 0.662 406 G HN 0.719 nan 8.290 nan 0.000 0.527 407 R N 0.020 120.594 120.500 0.122 0.000 2.357 407 R HA 0.635 4.976 4.340 0.001 0.000 0.296 407 R C 0.159 176.456 176.300 -0.006 0.000 1.052 407 R CA -0.293 55.849 56.100 0.071 0.000 0.988 407 R CB 0.471 30.802 30.300 0.051 0.000 1.025 407 R HN 0.313 nan 8.270 nan 0.000 0.469 408 C N 4.960 124.220 119.300 -0.066 0.000 2.330 408 C HA 0.422 4.883 4.460 0.001 0.000 0.344 408 C C 0.602 175.598 174.990 0.009 0.000 1.273 408 C CA -0.681 58.314 59.018 -0.038 0.000 1.879 408 C CB 0.024 27.708 27.740 -0.094 0.000 2.376 408 C HN 0.907 nan 8.230 nan 0.000 0.534 409 R N 3.848 124.350 120.500 0.003 0.000 3.641 409 R HA 0.122 4.462 4.340 0.001 0.000 0.189 409 R C -0.335 176.000 176.300 0.059 0.000 1.706 409 R CA 0.376 56.464 56.100 -0.020 0.000 1.311 409 R CB -0.686 29.525 30.300 -0.148 0.000 1.330 409 R HN 0.804 nan 8.270 nan 0.000 0.727 410 H N 1.054 120.093 119.070 -0.052 0.000 2.954 410 H HA 0.137 4.694 4.556 0.001 0.000 0.361 410 H C -0.015 175.295 175.328 -0.030 0.000 1.122 410 H CA -0.677 55.342 56.048 -0.048 0.000 1.217 410 H CB 1.598 31.326 29.762 -0.057 0.000 1.776 410 H HN 0.133 nan 8.280 nan 0.000 0.533 411 K N 2.214 122.701 120.400 0.144 0.000 2.074 411 K HA -0.147 4.174 4.320 0.001 0.000 0.209 411 K C 1.499 178.220 176.600 0.203 0.000 1.048 411 K CA 2.064 58.426 56.287 0.125 0.000 0.926 411 K CB -0.038 32.474 32.500 0.020 0.000 0.713 411 K HN 0.602 nan 8.250 nan 0.000 0.444 412 N N 0.482 119.412 118.700 0.383 0.000 2.364 412 N HA -0.132 4.609 4.740 0.001 0.000 0.183 412 N C -0.068 175.464 175.510 0.036 0.000 1.022 412 N CA 0.221 53.353 53.050 0.136 0.000 0.883 412 N CB -0.030 38.478 38.487 0.035 0.000 0.965 412 N HN 0.167 nan 8.380 nan 0.000 0.438 413 D N 0.413 120.833 120.400 0.033 0.000 2.336 413 D HA 0.093 4.733 4.640 0.001 0.000 0.249 413 D C 0.528 176.853 176.300 0.043 0.000 1.213 413 D CA -0.080 53.920 54.000 0.000 0.000 0.870 413 D CB 0.678 41.448 40.800 -0.050 0.000 1.076 413 D HN -0.142 nan 8.370 nan 0.000 0.483 414 R N 2.641 123.176 120.500 0.057 0.000 2.334 414 R HA 0.059 4.400 4.340 0.001 0.000 0.212 414 R C -0.181 176.188 176.300 0.114 0.000 0.897 414 R CA -0.466 55.677 56.100 0.071 0.000 1.056 414 R CB -1.014 29.322 30.300 0.059 0.000 1.046 414 R HN 0.492 nan 8.270 nan 0.000 0.513 415 Y N 2.577 122.869 120.300 -0.013 0.000 2.903 415 Y HA -0.144 4.407 4.550 0.001 0.000 0.338 415 Y C 1.567 177.476 175.900 0.015 0.000 1.265 415 Y CA -0.109 57.992 58.100 0.002 0.000 1.532 415 Y CB 0.724 39.181 38.460 -0.005 0.000 1.293 415 Y HN 0.047 nan 8.280 nan 0.000 0.609 416 L N 3.451 124.477 121.223 -0.328 0.000 2.610 416 L HA 0.326 4.667 4.340 0.001 0.000 0.232 416 L C 0.680 177.266 176.870 -0.474 0.000 1.149 416 L CA 0.742 55.385 54.840 -0.327 0.000 0.872 416 L CB -1.447 40.519 42.059 -0.155 0.000 0.992 416 L HN 0.658 nan 8.230 nan 0.000 0.447 417 A N 2.628 124.901 122.820 -0.912 0.000 2.477 417 A HA 0.484 4.804 4.320 0.001 0.000 0.246 417 A C -2.036 175.417 177.584 -0.219 0.000 1.078 417 A CA -0.997 50.754 52.037 -0.477 0.000 0.770 417 A CB -0.526 18.255 19.000 -0.366 0.000 1.011 417 A HN 0.270 nan 8.150 nan 0.000 0.494 418 P HA 0.232 nan 4.420 nan 0.000 0.274 418 P C -0.334 176.951 177.300 -0.025 0.000 1.256 418 P CA -0.258 62.806 63.100 -0.059 0.000 0.795 418 P CB 0.552 32.227 31.700 -0.041 0.000 1.038 419 L N 0.697 121.919 121.223 -0.002 0.000 2.418 419 L HA 0.237 4.578 4.340 0.001 0.000 0.265 419 L C 0.849 177.740 176.870 0.034 0.000 1.143 419 L CA -0.164 54.688 54.840 0.020 0.000 0.809 419 L CB 0.269 42.345 42.059 0.029 0.000 1.124 419 L HN 0.378 nan 8.230 nan 0.000 0.456 420 D N 3.332 123.767 120.400 0.059 0.000 2.349 420 D HA 0.204 4.845 4.640 0.001 0.000 0.232 420 D C -1.687 174.698 176.300 0.142 0.000 1.071 420 D CA -2.223 51.826 54.000 0.083 0.000 0.832 420 D CB 1.748 42.581 40.800 0.055 0.000 1.086 420 D HN 0.164 nan 8.370 nan 0.000 0.504 421 P HA -0.101 nan 4.420 nan 0.000 0.226 421 P C -0.108 177.384 177.300 0.319 0.000 1.146 421 P CA 0.848 64.074 63.100 0.210 0.000 0.773 421 P CB 0.261 32.035 31.700 0.124 0.000 0.772 422 N N -1.985 116.891 118.700 0.294 0.000 2.204 422 N HA 0.187 4.927 4.740 0.001 0.000 0.219 422 N C -0.667 175.107 175.510 0.440 0.000 1.151 422 N CA -0.291 52.965 53.050 0.342 0.000 0.867 422 N CB 0.160 38.767 38.487 0.199 0.000 1.043 422 N HN 0.059 nan 8.380 nan 0.000 0.516 423 F N -0.609 119.420 119.950 0.132 0.000 2.539 423 F HA 0.548 5.076 4.527 0.001 0.000 0.318 423 F C 0.905 176.307 175.800 -0.663 0.000 1.135 423 F CA -0.801 57.124 58.000 -0.125 0.000 0.915 423 F CB 1.625 40.572 39.000 -0.087 0.000 1.176 423 F HN -0.073 nan 8.300 nan 0.000 0.440 424 G N 1.562 109.578 108.800 -1.307 0.000 2.727 424 G HA2 0.370 4.330 3.960 0.001 0.000 0.203 424 G HA3 0.370 4.330 3.960 0.001 0.000 0.203 424 G C 0.973 175.328 174.900 -0.907 0.000 1.117 424 G CA 0.267 44.596 45.100 -1.286 0.000 0.817 424 G HN 1.592 nan 8.290 nan 0.000 0.553 425 G N -1.143 106.939 108.800 -1.197 0.000 2.134 425 G HA2 -0.083 3.878 3.960 0.001 0.000 0.209 425 G HA3 -0.083 3.878 3.960 0.001 0.000 0.209 425 G C -0.141 174.624 174.900 -0.224 0.000 0.993 425 G CA 0.081 44.805 45.100 -0.626 0.000 0.669 425 G HN 1.050 nan 8.290 nan 0.000 0.519 426 V N -0.439 119.350 119.914 -0.208 0.000 2.656 426 V HA 0.971 5.092 4.120 0.001 0.000 0.307 426 V C 0.584 176.650 176.094 -0.048 0.000 1.051 426 V CA -0.080 62.180 62.300 -0.066 0.000 0.893 426 V CB 1.821 33.618 31.823 -0.043 0.000 0.999 426 V HN 1.182 nan 8.190 nan 0.000 0.426 427 G N 3.236 112.009 108.800 -0.044 0.000 2.690 427 G HA2 0.860 4.820 3.960 0.001 0.000 0.291 427 G HA3 0.860 4.820 3.960 0.001 0.000 0.291 427 G C -1.432 173.582 174.900 0.189 0.000 1.403 427 G CA -1.018 44.130 45.100 0.080 0.000 0.864 427 G HN 0.840 nan 8.290 nan 0.000 0.480 428 R N -1.746 119.017 120.500 0.439 0.000 2.739 428 R HA 0.814 5.155 4.340 0.001 0.000 0.271 428 R C -1.456 175.060 176.300 0.360 0.000 1.010 428 R CA -0.839 55.501 56.100 0.399 0.000 0.897 428 R CB 1.619 32.098 30.300 0.297 0.000 1.236 428 R HN 0.827 nan 8.270 nan 0.000 0.466 429 C N 2.003 121.375 119.300 0.120 0.000 3.006 429 C HA 0.564 5.025 4.460 0.001 0.000 0.359 429 C C -1.542 173.295 174.990 -0.255 0.000 1.103 429 C CA -0.720 58.150 59.018 -0.247 0.000 1.286 429 C CB 1.544 28.973 27.740 -0.519 0.000 1.694 429 C HN 0.880 nan 8.230 nan 0.000 0.511 430 L N 5.411 126.364 121.223 -0.450 0.000 2.275 430 L HA 0.625 4.966 4.340 0.001 0.000 0.288 430 L C 1.088 177.876 176.870 -0.136 0.000 1.046 430 L CA 0.725 55.407 54.840 -0.263 0.000 0.805 430 L CB 1.719 43.562 42.059 -0.361 0.000 1.193 430 L HN 0.951 nan 8.230 nan 0.000 0.426 431 T N 0.434 114.979 114.554 -0.014 0.000 2.802 431 T HA 0.289 4.640 4.350 0.001 0.000 0.305 431 T C 0.028 174.734 174.700 0.009 0.000 1.053 431 T CA -0.535 61.584 62.100 0.033 0.000 1.058 431 T CB 0.502 69.413 68.868 0.073 0.000 0.988 431 T HN 0.686 nan 8.240 nan 0.000 0.539 432 D N 0.036 120.460 120.400 0.040 0.000 2.506 432 D HA 0.255 4.896 4.640 0.001 0.000 0.272 432 D C 1.335 177.665 176.300 0.051 0.000 1.214 432 D CA -0.866 53.158 54.000 0.039 0.000 1.067 432 D CB 0.105 40.938 40.800 0.055 0.000 1.117 432 D HN 0.383 nan 8.370 nan 0.000 0.578 433 S N -1.048 114.681 115.700 0.048 0.000 2.423 433 S HA -0.163 4.308 4.470 0.001 0.000 0.238 433 S C 0.989 175.622 174.600 0.055 0.000 1.028 433 S CA 1.267 59.494 58.200 0.045 0.000 1.000 433 S CB -0.296 62.930 63.200 0.043 0.000 0.797 433 S HN 0.496 nan 8.310 nan 0.000 0.487 434 D N -0.598 119.860 120.400 0.098 0.000 2.349 434 D HA 0.209 4.850 4.640 0.001 0.000 0.214 434 D C 1.332 177.587 176.300 -0.074 0.000 1.063 434 D CA 0.667 54.727 54.000 0.100 0.000 0.847 434 D CB 0.565 41.539 40.800 0.291 0.000 0.933 434 D HN 0.495 nan 8.370 nan 0.000 0.513 435 G N 0.751 109.501 108.800 -0.084 0.000 2.141 435 G HA2 -0.269 3.692 3.960 0.001 0.000 0.231 435 G HA3 -0.269 3.692 3.960 0.001 0.000 0.231 435 G C -0.048 174.682 174.900 -0.283 0.000 0.984 435 G CA -0.221 44.783 45.100 -0.161 0.000 0.660 435 G HN 0.266 nan 8.290 nan 0.000 0.525 436 Y N -0.162 120.144 120.300 0.010 0.000 2.316 436 Y HA 0.628 5.179 4.550 0.001 0.000 0.324 436 Y C 0.623 176.516 175.900 -0.013 0.000 1.267 436 Y CA 0.024 58.101 58.100 -0.038 0.000 1.311 436 Y CB 0.843 39.250 38.460 -0.089 0.000 1.267 436 Y HN 0.497 nan 8.280 nan 0.000 0.516 437 Y N -1.282 119.101 120.300 0.138 0.000 2.655 437 Y HA 0.786 5.337 4.550 0.001 0.000 0.336 437 Y C -1.137 174.756 175.900 -0.012 0.000 1.154 437 Y CA -1.555 56.532 58.100 -0.021 0.000 1.055 437 Y CB 1.492 39.931 38.460 -0.035 0.000 1.295 437 Y HN 0.523 nan 8.280 nan 0.000 0.465 438 S N 0.985 116.604 115.700 -0.134 0.000 2.552 438 S HA 0.832 5.302 4.470 0.001 0.000 0.272 438 S C -2.048 172.473 174.600 -0.131 0.000 1.150 438 S CA -0.711 57.446 58.200 -0.071 0.000 0.849 438 S CB 1.291 64.469 63.200 -0.036 0.000 1.113 438 S HN 0.723 nan 8.310 nan 0.000 0.458 439 F N 0.602 120.758 119.950 0.344 0.000 2.613 439 F HA 0.728 5.255 4.527 0.001 0.000 0.314 439 F C 0.150 176.087 175.800 0.228 0.000 1.075 439 F CA -0.803 57.376 58.000 0.299 0.000 0.945 439 F CB 2.200 41.362 39.000 0.270 0.000 1.310 439 F HN 0.764 nan 8.300 nan 0.000 0.467 440 R N 0.971 121.698 120.500 0.379 0.000 2.621 440 R HA 0.759 5.100 4.340 0.001 0.000 0.292 440 R C -1.248 175.200 176.300 0.248 0.000 0.969 440 R CA -0.067 56.190 56.100 0.261 0.000 0.887 440 R CB 2.240 32.643 30.300 0.172 0.000 1.180 440 R HN 0.881 nan 8.270 nan 0.000 0.450 441 T N 2.570 117.259 114.554 0.225 0.000 2.630 441 T HA 0.483 4.834 4.350 0.001 0.000 0.300 441 T C -1.539 173.242 174.700 0.135 0.000 1.261 441 T CA -0.552 61.684 62.100 0.226 0.000 1.060 441 T CB 0.710 69.720 68.868 0.237 0.000 1.670 441 T HN 0.546 nan 8.240 nan 0.000 0.473 442 I N -0.179 120.422 120.570 0.053 0.000 2.646 442 I HA 0.658 4.828 4.170 0.001 0.000 0.299 442 I C -0.199 175.826 176.117 -0.153 0.000 1.036 442 I CA -0.946 60.295 61.300 -0.097 0.000 1.074 442 I CB 1.554 39.388 38.000 -0.278 0.000 1.258 442 I HN 0.455 nan 8.210 nan 0.000 0.430 443 K N 6.119 126.393 120.400 -0.211 0.000 2.419 443 K HA 0.247 4.568 4.320 0.001 0.000 0.282 443 K C -2.229 174.162 176.600 -0.348 0.000 1.056 443 K CA -1.276 54.778 56.287 -0.388 0.000 1.035 443 K CB 0.419 32.610 32.500 -0.516 0.000 0.921 443 K HN 0.531 nan 8.250 nan 0.000 0.472 444 P HA 0.083 nan 4.420 nan 0.000 0.274 444 P C -0.158 177.045 177.300 -0.161 0.000 1.246 444 P CA -0.407 62.578 63.100 -0.191 0.000 0.795 444 P CB 0.821 32.449 31.700 -0.119 0.000 1.006 445 G N 1.078 109.842 108.800 -0.059 0.000 2.504 445 G HA2 0.499 4.459 3.960 0.001 0.000 0.288 445 G HA3 0.499 4.459 3.960 0.001 0.000 0.288 445 G C -2.425 172.563 174.900 0.147 0.000 1.182 445 G CA -1.374 43.745 45.100 0.032 0.000 0.894 445 G HN 0.385 nan 8.290 nan 0.000 0.521 446 P HA 0.342 nan 4.420 nan 0.000 0.277 446 P C -1.444 176.089 177.300 0.389 0.000 1.271 446 P CA -0.152 63.081 63.100 0.222 0.000 0.795 446 P CB 0.759 32.584 31.700 0.208 0.000 1.101 447 Y N -4.425 116.016 120.300 0.235 0.000 2.592 447 Y HA 0.619 5.170 4.550 0.002 0.000 0.334 447 Y C -3.197 172.577 175.900 -0.210 0.000 1.136 447 Y CA -2.974 55.107 58.100 -0.033 0.000 1.042 447 Y CB 0.542 38.906 38.460 -0.160 0.000 1.325 447 Y HN 0.155 nan 8.280 nan 0.000 0.457 448 P HA 0.257 nan 4.420 nan 0.000 0.282 448 P C -1.179 176.036 177.300 -0.143 0.000 1.249 448 P CA 0.134 62.694 63.100 -0.900 0.000 0.806 448 P CB 1.300 32.036 31.700 -1.607 0.000 0.984 449 W N 1.597 122.663 121.300 -0.391 0.000 3.118 449 W HA 0.428 5.088 4.660 0.000 0.000 0.328 449 W C -1.084 175.349 176.519 -0.143 0.000 1.239 449 W CA -1.209 56.046 57.345 -0.151 0.000 1.176 449 W CB 0.633 30.076 29.460 -0.029 0.000 1.433 449 W HN 0.213 nan 8.180 nan 0.000 0.562 450 R N 2.573 123.062 120.500 -0.018 0.000 3.701 450 R HA 0.111 4.452 4.340 0.001 0.000 0.210 450 R C 0.059 176.135 176.300 -0.372 0.000 1.598 450 R CA 0.039 56.017 56.100 -0.204 0.000 1.427 450 R CB -0.036 30.223 30.300 -0.068 0.000 1.339 450 R HN 0.517 nan 8.270 nan 0.000 0.720 451 N N 0.678 118.887 118.700 -0.818 0.000 2.683 451 N HA 0.099 4.840 4.740 0.001 0.000 0.220 451 N C 0.818 176.051 175.510 -0.461 0.000 1.163 451 N CA 0.337 52.934 53.050 -0.754 0.000 1.149 451 N CB 0.041 37.606 38.487 -1.537 0.000 1.495 451 N HN 0.305 nan 8.380 nan 0.000 0.550 452 G N -0.432 108.089 108.800 -0.466 0.000 2.653 452 G HA2 0.239 4.200 3.960 0.001 0.000 0.265 452 G HA3 0.239 4.200 3.960 0.001 0.000 0.265 452 G C -1.736 173.019 174.900 -0.241 0.000 1.237 452 G CA -0.597 44.342 45.100 -0.268 0.000 0.946 452 G HN 0.371 nan 8.290 nan 0.000 0.522 453 P HA 0.039 nan 4.420 nan 0.000 0.229 453 P C 0.372 177.613 177.300 -0.098 0.000 1.160 453 P CA 0.964 63.997 63.100 -0.112 0.000 0.777 453 P CB 0.371 32.035 31.700 -0.061 0.000 0.814 454 N N -0.301 118.351 118.700 -0.079 0.000 2.651 454 N HA 0.061 4.801 4.740 0.001 0.000 0.277 454 N C -1.428 174.107 175.510 0.041 0.000 1.787 454 N CA -0.208 52.849 53.050 0.012 0.000 0.818 454 N CB -0.186 38.379 38.487 0.129 0.000 1.316 454 N HN -0.301 nan 8.380 nan 0.000 0.503 455 D N 0.526 120.802 120.400 -0.206 0.000 2.210 455 D HA 0.307 4.948 4.640 0.001 0.000 0.249 455 D C -0.647 175.571 176.300 -0.138 0.000 1.078 455 D CA 0.334 54.237 54.000 -0.162 0.000 0.875 455 D CB 0.653 41.144 40.800 -0.516 0.000 1.175 455 D HN 0.282 nan 8.370 nan 0.000 0.440 456 W N 2.090 123.482 121.300 0.153 0.000 2.715 456 W HA 0.304 4.965 4.660 0.001 0.000 0.331 456 W C 0.306 176.857 176.519 0.055 0.000 1.031 456 W CA -0.884 56.547 57.345 0.142 0.000 1.237 456 W CB 0.988 30.466 29.460 0.030 0.000 1.378 456 W HN -0.090 nan 8.180 nan 0.000 0.454 457 R N 3.371 123.817 120.500 -0.089 0.000 2.694 457 R HA 0.293 4.634 4.340 0.001 0.000 0.268 457 R C -2.062 174.167 176.300 -0.117 0.000 1.061 457 R CA -1.923 53.954 56.100 -0.371 0.000 1.133 457 R CB -0.303 29.421 30.300 -0.961 0.000 1.020 457 R HN 0.170 nan 8.270 nan 0.000 0.475 458 P HA 0.162 nan 4.420 nan 0.000 0.279 458 P C -0.857 176.583 177.300 0.233 0.000 1.276 458 P CA -0.592 62.561 63.100 0.088 0.000 0.801 458 P CB 0.462 32.187 31.700 0.041 0.000 1.127 459 A N 1.599 124.548 122.820 0.215 0.000 2.520 459 A HA 0.337 4.658 4.320 0.001 0.000 0.245 459 A C 0.510 178.308 177.584 0.358 0.000 1.072 459 A CA 0.496 52.657 52.037 0.207 0.000 0.761 459 A CB -0.864 18.182 19.000 0.076 0.000 1.004 459 A HN 0.799 nan 8.150 nan 0.000 0.499 460 H N -0.133 118.981 119.070 0.074 0.000 2.990 460 H HA 0.713 5.270 4.556 0.001 0.000 0.343 460 H C -1.844 173.356 175.328 -0.212 0.000 1.270 460 H CA -1.294 54.646 56.048 -0.180 0.000 1.118 460 H CB 1.160 30.619 29.762 -0.505 0.000 1.861 460 H HN 0.451 nan 8.280 nan 0.000 0.544 461 I N 2.136 122.491 120.570 -0.358 0.000 2.499 461 I HA 0.174 4.345 4.170 0.001 0.000 0.288 461 I C -0.268 175.601 176.117 -0.413 0.000 1.048 461 I CA -0.633 60.472 61.300 -0.325 0.000 1.062 461 I CB 2.017 39.939 38.000 -0.129 0.000 1.238 461 I HN 0.463 nan 8.210 nan 0.000 0.426 462 H N 5.524 124.211 119.070 -0.638 0.000 2.582 462 H HA 0.376 4.933 4.556 0.002 0.000 0.345 462 H C -1.130 173.710 175.328 -0.814 0.000 1.104 462 H CA 0.346 55.880 56.048 -0.858 0.000 1.390 462 H CB 1.404 30.119 29.762 -1.745 0.000 1.461 462 H HN 0.266 nan 8.280 nan 0.000 0.551 463 F N -0.222 119.450 119.950 -0.463 0.000 2.577 463 F HA 0.492 5.021 4.527 0.002 0.000 0.318 463 F C 0.551 176.337 175.800 -0.023 0.000 1.065 463 F CA -0.698 57.168 58.000 -0.224 0.000 0.929 463 F CB 2.447 41.415 39.000 -0.053 0.000 1.237 463 F HN 0.562 nan 8.300 nan 0.000 0.468 464 G N 2.270 111.183 108.800 0.188 0.000 2.719 464 G HA2 0.688 4.649 3.960 0.001 0.000 0.298 464 G HA3 0.688 4.649 3.960 0.001 0.000 0.298 464 G C -2.033 172.970 174.900 0.173 0.000 1.433 464 G CA -0.512 44.725 45.100 0.230 0.000 1.034 464 G HN 0.383 nan 8.290 nan 0.000 0.517 465 I N 1.514 122.177 120.570 0.156 0.000 2.499 465 I HA 0.320 4.491 4.170 0.001 0.000 0.288 465 I C 1.118 177.307 176.117 0.120 0.000 1.048 465 I CA -0.665 60.714 61.300 0.132 0.000 1.062 465 I CB 2.256 40.331 38.000 0.125 0.000 1.238 465 I HN 0.552 nan 8.210 nan 0.000 0.426 466 S N 3.749 119.533 115.700 0.140 0.000 2.371 466 S HA 0.527 4.998 4.470 0.001 0.000 0.219 466 S C 1.088 175.760 174.600 0.120 0.000 1.040 466 S CA 0.459 58.764 58.200 0.175 0.000 0.958 466 S CB -0.432 62.977 63.200 0.348 0.000 0.860 466 S HN 1.511 nan 8.310 nan 0.000 0.487 467 G N 2.076 110.947 108.800 0.119 0.000 2.796 467 G HA2 -0.117 3.844 3.960 0.001 0.000 0.571 467 G HA3 -0.117 3.844 3.960 0.001 0.000 0.571 467 G C -2.448 172.497 174.900 0.075 0.000 1.370 467 G CA -0.291 44.857 45.100 0.081 0.000 0.856 467 G HN 0.393 nan 8.290 nan 0.000 0.538 468 P HA 0.244 nan 4.420 nan 0.000 0.255 468 P C 0.306 177.626 177.300 0.032 0.000 1.357 468 P CA 1.238 64.397 63.100 0.098 0.000 0.839 468 P CB -0.076 31.743 31.700 0.197 0.000 1.356 469 S N -0.781 114.858 115.700 -0.101 0.000 2.595 469 S HA 0.253 4.724 4.470 0.001 0.000 0.270 469 S C 0.820 175.312 174.600 -0.180 0.000 1.145 469 S CA -0.789 57.305 58.200 -0.176 0.000 0.825 469 S CB 0.059 63.045 63.200 -0.357 0.000 1.107 469 S HN -0.035 nan 8.310 nan 0.000 0.461 470 I N -0.709 119.783 120.570 -0.129 0.000 2.493 470 I HA 0.185 4.355 4.170 0.001 0.000 0.254 470 I C 2.186 178.227 176.117 -0.127 0.000 1.160 470 I CA 1.281 62.530 61.300 -0.085 0.000 1.445 470 I CB -0.766 37.206 38.000 -0.046 0.000 1.086 470 I HN 0.708 nan 8.210 nan 0.000 0.433 471 A N 1.966 124.650 122.820 -0.227 0.000 1.972 471 A HA -0.170 4.150 4.320 0.001 0.000 0.219 471 A C 2.329 179.746 177.584 -0.278 0.000 1.169 471 A CA 2.309 54.185 52.037 -0.267 0.000 0.635 471 A CB -1.194 17.580 19.000 -0.376 0.000 0.810 471 A HN 0.673 nan 8.150 nan 0.000 0.446 472 T N -2.485 111.872 114.554 -0.329 0.000 3.086 472 T HA 0.259 4.610 4.350 0.001 0.000 0.250 472 T C 0.532 175.192 174.700 -0.067 0.000 1.074 472 T CA 0.270 62.254 62.100 -0.192 0.000 0.988 472 T CB -0.269 68.484 68.868 -0.191 0.000 0.988 472 T HN 0.438 nan 8.240 nan 0.000 0.530 473 K N 1.602 121.973 120.400 -0.049 0.000 2.237 473 K HA 0.594 4.915 4.320 0.001 0.000 0.270 473 K C -0.878 175.738 176.600 0.028 0.000 1.015 473 K CA -0.781 55.514 56.287 0.015 0.000 0.949 473 K CB 0.787 33.306 32.500 0.031 0.000 0.976 473 K HN 0.286 nan 8.250 nan 0.000 0.472 474 L N 3.874 125.137 121.223 0.067 0.000 2.513 474 L HA 0.529 4.870 4.340 0.001 0.000 0.261 474 L C -1.808 175.137 176.870 0.125 0.000 0.945 474 L CA -0.522 54.366 54.840 0.080 0.000 0.848 474 L CB 1.565 43.678 42.059 0.091 0.000 1.334 474 L HN 0.802 nan 8.230 nan 0.000 0.407 475 I N 3.728 124.377 120.570 0.132 0.000 2.377 475 I HA 0.590 4.761 4.170 0.001 0.000 0.293 475 I C -0.081 176.131 176.117 0.158 0.000 0.987 475 I CA -0.187 61.219 61.300 0.176 0.000 1.185 475 I CB 1.982 40.107 38.000 0.208 0.000 1.341 475 I HN 0.749 nan 8.210 nan 0.000 0.455 476 T N 4.828 119.477 114.554 0.158 0.000 2.647 476 T HA 0.462 4.812 4.350 0.001 0.000 0.295 476 T C -1.609 173.086 174.700 -0.009 0.000 1.126 476 T CA -0.480 61.680 62.100 0.100 0.000 1.040 476 T CB 1.866 70.808 68.868 0.123 0.000 1.472 476 T HN 0.587 nan 8.240 nan 0.000 0.500 477 Q N 1.095 120.795 119.800 -0.166 0.000 2.347 477 Q HA 0.575 4.916 4.340 0.001 0.000 0.271 477 Q C -1.306 174.257 176.000 -0.728 0.000 1.064 477 Q CA -0.691 54.803 55.803 -0.514 0.000 0.800 477 Q CB 2.953 31.240 28.738 -0.752 0.000 1.304 477 Q HN 0.600 nan 8.270 nan 0.000 0.438 478 L N 2.549 123.181 121.223 -0.984 0.000 2.307 478 L HA 0.531 4.872 4.340 0.001 0.000 0.282 478 L C -1.593 174.540 176.870 -1.228 0.000 1.051 478 L CA -0.447 53.629 54.840 -1.274 0.000 0.804 478 L CB 0.599 41.782 42.059 -1.460 0.000 1.197 478 L HN 0.650 nan 8.230 nan 0.000 0.431 479 Y N 2.946 122.848 120.300 -0.663 0.000 2.598 479 Y HA 0.477 5.028 4.550 0.002 0.000 0.340 479 Y C -0.674 174.793 175.900 -0.722 0.000 1.038 479 Y CA -0.630 57.179 58.100 -0.485 0.000 1.100 479 Y CB 1.823 40.127 38.460 -0.260 0.000 1.281 479 Y HN 0.364 nan 8.280 nan 0.000 0.488 480 F N 0.623 120.547 119.950 -0.043 0.000 2.421 480 F HA 0.245 4.773 4.527 0.001 0.000 0.337 480 F C 0.480 176.303 175.800 0.039 0.000 1.105 480 F CA -0.964 56.967 58.000 -0.115 0.000 1.049 480 F CB 1.035 39.886 39.000 -0.248 0.000 1.139 480 F HN 0.414 nan 8.300 nan 0.000 0.479 481 E N 1.396 121.763 120.200 0.277 0.000 2.708 481 E HA 0.124 4.474 4.350 0.001 0.000 0.260 481 E C 1.151 177.859 176.600 0.179 0.000 0.937 481 E CA 1.257 57.788 56.400 0.219 0.000 0.953 481 E CB 0.206 30.077 29.700 0.285 0.000 0.915 481 E HN 0.933 nan 8.360 nan 0.000 0.487 482 G N 4.133 112.993 108.800 0.100 0.000 2.234 482 G HA2 -0.312 3.649 3.960 0.001 0.000 0.260 482 G HA3 -0.312 3.649 3.960 0.001 0.000 0.260 482 G C 0.153 175.084 174.900 0.051 0.000 0.987 482 G CA 0.287 45.428 45.100 0.069 0.000 0.625 482 G HN 0.723 nan 8.290 nan 0.000 0.532 483 D N 1.909 122.351 120.400 0.069 0.000 2.412 483 D HA 0.214 4.855 4.640 0.001 0.000 0.257 483 D C -0.134 176.166 176.300 -0.000 0.000 1.217 483 D CA -0.884 53.143 54.000 0.044 0.000 0.897 483 D CB 1.194 42.044 40.800 0.084 0.000 1.132 483 D HN 0.274 nan 8.370 nan 0.000 0.493 484 P HA -0.065 nan 4.420 nan 0.000 0.239 484 P C 1.281 178.555 177.300 -0.043 0.000 1.184 484 P CA 0.389 63.470 63.100 -0.031 0.000 0.760 484 P CB 0.260 31.939 31.700 -0.034 0.000 0.884 485 L N -1.315 119.883 121.223 -0.041 0.000 2.477 485 L HA 0.075 4.416 4.340 0.001 0.000 0.220 485 L C 2.563 179.381 176.870 -0.087 0.000 1.106 485 L CA 0.161 54.977 54.840 -0.041 0.000 0.851 485 L CB -0.482 41.573 42.059 -0.006 0.000 0.994 485 L HN -0.158 nan 8.230 nan 0.000 0.462 486 I N 0.991 121.480 120.570 -0.135 0.000 2.145 486 I HA -0.252 3.918 4.170 0.001 0.000 0.244 486 I C -0.439 175.548 176.117 -0.217 0.000 1.075 486 I CA 1.724 62.868 61.300 -0.260 0.000 1.332 486 I CB -1.212 36.630 38.000 -0.263 0.000 1.033 486 I HN 0.226 nan 8.210 nan 0.000 0.410 487 P HA -0.058 nan 4.420 nan 0.000 0.237 487 P C 1.344 178.597 177.300 -0.079 0.000 1.178 487 P CA 1.207 64.244 63.100 -0.104 0.000 0.766 487 P CB 0.040 31.697 31.700 -0.071 0.000 0.876 488 M N -2.676 116.882 119.600 -0.069 0.000 2.371 488 M HA 0.099 4.579 4.480 0.001 0.000 0.246 488 M C 0.475 176.768 176.300 -0.012 0.000 1.103 488 M CA -0.081 55.202 55.300 -0.029 0.000 1.010 488 M CB 0.072 32.670 32.600 -0.003 0.000 1.457 488 M HN -0.076 nan 8.290 nan 0.000 0.486 489 C N 2.810 122.080 119.300 -0.048 0.000 2.415 489 C HA 0.296 4.757 4.460 0.001 0.000 0.369 489 C C -1.220 173.760 174.990 -0.017 0.000 1.279 489 C CA -1.548 57.459 59.018 -0.019 0.000 1.886 489 C CB 0.591 28.266 27.740 -0.108 0.000 2.468 489 C HN 0.233 nan 8.230 nan 0.000 0.553 490 P HA -0.049 nan 4.420 nan 0.000 0.218 490 P C 1.281 178.584 177.300 0.005 0.000 1.149 490 P CA 1.264 64.406 63.100 0.070 0.000 0.817 490 P CB 0.115 31.910 31.700 0.158 0.000 0.785 491 I N -1.301 119.196 120.570 -0.122 0.000 2.286 491 I HA -0.176 3.995 4.170 0.001 0.000 0.245 491 I C 2.215 178.225 176.117 -0.179 0.000 1.104 491 I CA 1.172 62.281 61.300 -0.317 0.000 1.397 491 I CB -0.739 36.947 38.000 -0.523 0.000 1.072 491 I HN -0.219 nan 8.210 nan 0.000 0.417 492 V N 0.506 120.300 119.914 -0.201 0.000 2.287 492 V HA -0.310 3.811 4.120 0.001 0.000 0.248 492 V C 2.171 178.177 176.094 -0.147 0.000 1.053 492 V CA 1.790 63.955 62.300 -0.227 0.000 1.027 492 V CB -0.741 30.851 31.823 -0.384 0.000 0.646 492 V HN 0.372 nan 8.190 nan 0.000 0.447 493 K N 0.865 121.201 120.400 -0.107 0.000 2.574 493 K HA -0.070 4.250 4.320 0.001 0.000 0.193 493 K C 2.128 178.712 176.600 -0.026 0.000 1.035 493 K CA 1.138 57.385 56.287 -0.067 0.000 0.982 493 K CB -0.233 32.238 32.500 -0.048 0.000 0.795 493 K HN 0.690 nan 8.250 nan 0.000 0.491 494 S N 0.427 116.121 115.700 -0.009 0.000 2.474 494 S HA -0.061 4.409 4.470 0.001 0.000 0.235 494 S C 0.780 175.384 174.600 0.005 0.000 0.997 494 S CA 0.323 58.550 58.200 0.044 0.000 0.949 494 S CB -0.225 63.036 63.200 0.102 0.000 0.766 494 S HN 0.037 nan 8.310 nan 0.000 0.517 495 I N 2.192 122.732 120.570 -0.050 0.000 2.337 495 I HA 0.400 4.571 4.170 0.001 0.000 0.291 495 I C 1.227 177.280 176.117 -0.107 0.000 1.046 495 I CA -0.310 60.928 61.300 -0.103 0.000 1.324 495 I CB 0.992 38.880 38.000 -0.187 0.000 1.409 495 I HN 0.185 nan 8.210 nan 0.000 0.494 496 A N 5.090 127.860 122.820 -0.084 0.000 2.014 496 A HA -0.082 4.239 4.320 0.001 0.000 0.218 496 A C 1.164 178.693 177.584 -0.093 0.000 1.163 496 A CA 0.705 52.704 52.037 -0.064 0.000 0.652 496 A CB -0.536 18.451 19.000 -0.022 0.000 0.808 496 A HN 0.753 nan 8.150 nan 0.000 0.449 497 N N 0.246 118.849 118.700 -0.160 0.000 2.422 497 N HA 0.242 4.983 4.740 0.001 0.000 0.266 497 N C -1.769 173.610 175.510 -0.218 0.000 1.007 497 N CA -1.829 51.125 53.050 -0.161 0.000 0.941 497 N CB 1.550 39.922 38.487 -0.191 0.000 1.115 497 N HN -0.037 nan 8.380 nan 0.000 0.492 498 P HA -0.154 nan 4.420 nan 0.000 0.219 498 P C 0.199 177.411 177.300 -0.146 0.000 1.146 498 P CA 1.270 64.291 63.100 -0.132 0.000 0.808 498 P CB 0.295 31.951 31.700 -0.073 0.000 0.779 499 E N 0.018 120.147 120.200 -0.118 0.000 2.268 499 E HA -0.068 4.282 4.350 0.001 0.000 0.195 499 E C 2.149 178.609 176.600 -0.234 0.000 0.995 499 E CA 1.030 57.398 56.400 -0.053 0.000 0.836 499 E CB -0.439 29.341 29.700 0.133 0.000 0.763 499 E HN 0.240 nan 8.360 nan 0.000 0.491 500 A N 0.368 122.765 122.820 -0.706 0.000 1.970 500 A HA -0.050 4.271 4.320 0.001 0.000 0.216 500 A C 2.323 179.618 177.584 -0.483 0.000 1.170 500 A CA 0.559 51.912 52.037 -1.140 0.000 0.645 500 A CB -0.133 17.798 19.000 -1.781 0.000 0.816 500 A HN 0.124 nan 8.150 nan 0.000 0.447 501 V N -0.030 119.691 119.914 -0.322 0.000 2.453 501 V HA -0.210 3.910 4.120 0.001 0.000 0.247 501 V C 2.603 178.637 176.094 -0.100 0.000 1.048 501 V CA 1.719 63.904 62.300 -0.192 0.000 1.049 501 V CB -0.674 31.038 31.823 -0.184 0.000 0.672 501 V HN 0.497 nan 8.190 nan 0.000 0.457 502 Q N -0.095 119.659 119.800 -0.077 0.000 2.181 502 Q HA -0.238 4.102 4.340 0.001 0.000 0.205 502 Q C 2.256 178.278 176.000 0.036 0.000 0.980 502 Q CA 1.478 57.274 55.803 -0.012 0.000 0.862 502 Q CB -0.345 28.396 28.738 0.005 0.000 0.905 502 Q HN 0.673 nan 8.270 nan 0.000 0.429 503 Q N -0.222 119.598 119.800 0.035 0.000 2.364 503 Q HA -0.059 4.281 4.340 0.001 0.000 0.209 503 Q C 1.222 177.310 176.000 0.146 0.000 0.977 503 Q CA 0.589 56.446 55.803 0.090 0.000 0.885 503 Q CB 0.150 28.958 28.738 0.118 0.000 0.941 503 Q HN 0.345 nan 8.270 nan 0.000 0.464 504 L N 0.287 121.584 121.223 0.123 0.000 2.741 504 L HA 0.283 4.623 4.340 0.001 0.000 0.237 504 L C -0.011 176.922 176.870 0.104 0.000 1.178 504 L CA -0.195 54.756 54.840 0.185 0.000 0.973 504 L CB 0.514 42.672 42.059 0.165 0.000 1.255 504 L HN 0.048 nan 8.230 nan 0.000 0.498 505 I N 0.914 121.541 120.570 0.096 0.000 2.359 505 I HA 0.341 4.512 4.170 0.001 0.000 0.284 505 I C 0.692 176.836 176.117 0.044 0.000 1.018 505 I CA -0.430 60.884 61.300 0.023 0.000 1.173 505 I CB 1.506 39.528 38.000 0.035 0.000 1.326 505 I HN 0.008 nan 8.210 nan 0.000 0.462 506 A N 7.979 130.741 122.820 -0.098 0.000 2.483 506 A HA 0.356 4.676 4.320 0.001 0.000 0.238 506 A C -0.015 177.717 177.584 0.246 0.000 1.070 506 A CA -0.088 51.983 52.037 0.058 0.000 0.770 506 A CB 0.295 19.206 19.000 -0.147 0.000 1.008 506 A HN 0.623 nan 8.150 nan 0.000 0.497 507 K N 1.468 122.028 120.400 0.267 0.000 2.203 507 K HA 0.403 4.724 4.320 0.001 0.000 0.251 507 K C -0.915 175.699 176.600 0.024 0.000 0.944 507 K CA -1.027 55.377 56.287 0.195 0.000 0.829 507 K CB 1.793 34.353 32.500 0.099 0.000 1.125 507 K HN 0.502 nan 8.250 nan 0.000 0.430 508 L N 2.373 123.468 121.223 -0.213 0.000 2.584 508 L HA -0.031 4.310 4.340 0.001 0.000 0.272 508 L C -0.245 176.461 176.870 -0.273 0.000 1.195 508 L CA 0.909 55.414 54.840 -0.558 0.000 0.920 508 L CB -0.291 41.572 42.059 -0.326 0.000 1.173 508 L HN 0.534 nan 8.230 nan 0.000 0.489 509 D N 5.176 125.418 120.400 -0.264 0.000 2.432 509 D HA 0.159 4.799 4.640 0.001 0.000 0.265 509 D C 0.834 177.080 176.300 -0.090 0.000 1.160 509 D CA -0.345 53.590 54.000 -0.108 0.000 0.911 509 D CB 0.685 41.460 40.800 -0.042 0.000 1.052 509 D HN 0.476 nan 8.370 nan 0.000 0.508 510 M N 1.303 120.856 119.600 -0.078 0.000 2.374 510 M HA -0.070 4.410 4.480 0.001 0.000 0.264 510 M C 1.140 177.420 176.300 -0.033 0.000 1.067 510 M CA 0.640 55.907 55.300 -0.055 0.000 1.103 510 M CB -0.497 32.076 32.600 -0.045 0.000 1.402 510 M HN 0.346 nan 8.290 nan 0.000 0.444 511 N N 0.580 119.263 118.700 -0.028 0.000 2.331 511 N HA -0.124 4.617 4.740 0.001 0.000 0.180 511 N C 1.143 176.641 175.510 -0.019 0.000 1.019 511 N CA 0.939 53.977 53.050 -0.021 0.000 0.881 511 N CB -0.318 38.157 38.487 -0.019 0.000 0.972 511 N HN 0.374 nan 8.380 nan 0.000 0.435 512 N N 0.489 119.179 118.700 -0.017 0.000 2.299 512 N HA 0.143 4.884 4.740 0.001 0.000 0.187 512 N C -0.038 175.474 175.510 0.003 0.000 1.099 512 N CA -0.155 52.890 53.050 -0.009 0.000 0.867 512 N CB 0.242 38.729 38.487 -0.001 0.000 0.974 512 N HN 0.142 nan 8.380 nan 0.000 0.477 513 A N 0.254 123.073 122.820 -0.003 0.000 2.448 513 A HA 0.201 4.521 4.320 0.001 0.000 0.239 513 A C -0.012 177.579 177.584 0.011 0.000 1.080 513 A CA -0.006 52.036 52.037 0.008 0.000 0.779 513 A CB 0.064 19.061 19.000 -0.005 0.000 1.026 513 A HN 0.259 nan 8.150 nan 0.000 0.499 514 N N 1.498 120.210 118.700 0.020 0.000 2.485 514 N HA 0.398 5.139 4.740 0.001 0.000 0.243 514 N C -2.794 172.724 175.510 0.015 0.000 0.987 514 N CA -1.453 51.608 53.050 0.019 0.000 0.940 514 N CB 0.872 39.376 38.487 0.028 0.000 1.122 514 N HN 0.280 nan 8.380 nan 0.000 0.509 515 P HA -0.037 nan 4.420 nan 0.000 0.266 515 P C 0.395 177.700 177.300 0.009 0.000 1.186 515 P CA 0.215 63.319 63.100 0.006 0.000 0.767 515 P CB 0.397 32.099 31.700 0.003 0.000 0.820 516 M N -0.694 118.911 119.600 0.007 0.000 2.703 516 M HA -0.257 4.224 4.480 0.001 0.000 0.186 516 M C 0.330 176.637 176.300 0.012 0.000 0.582 516 M CA 1.438 56.743 55.300 0.008 0.000 0.578 516 M CB -2.257 30.347 32.600 0.007 0.000 2.115 516 M HN 0.539 nan 8.290 nan 0.000 0.611 517 D N -0.697 119.713 120.400 0.016 0.000 2.845 517 D HA 0.267 4.908 4.640 0.001 0.000 0.155 517 D C -0.045 176.272 176.300 0.028 0.000 1.490 517 D CA 1.488 55.501 54.000 0.022 0.000 1.548 517 D CB 0.602 41.417 40.800 0.024 0.000 1.523 517 D HN 0.547 nan 8.370 nan 0.000 0.233 518 C N 0.795 120.116 119.300 0.036 0.000 3.173 518 C HA 0.833 5.294 4.460 0.001 0.000 0.310 518 C C 0.008 175.029 174.990 0.051 0.000 1.306 518 C CA -1.211 57.837 59.018 0.049 0.000 1.426 518 C CB 0.477 28.257 27.740 0.067 0.000 1.800 518 C HN 0.397 nan 8.230 nan 0.000 0.470 519 L N 1.561 122.824 121.223 0.066 0.000 2.448 519 L HA 0.794 5.135 4.340 0.001 0.000 0.258 519 L C 0.641 177.567 176.870 0.094 0.000 1.104 519 L CA -0.127 54.745 54.840 0.053 0.000 0.800 519 L CB 1.210 43.302 42.059 0.054 0.000 1.241 519 L HN 1.077 nan 8.230 nan 0.000 0.472 520 A N 0.187 123.033 122.820 0.044 0.000 2.498 520 A HA 0.770 5.090 4.320 0.001 0.000 0.298 520 A C -1.879 175.691 177.584 -0.023 0.000 1.075 520 A CA -0.330 51.763 52.037 0.094 0.000 0.714 520 A CB 1.324 20.356 19.000 0.054 0.000 1.299 520 A HN 0.495 nan 8.150 nan 0.000 0.407 521 Y N -0.346 120.045 120.300 0.152 0.000 2.553 521 Y HA 0.721 5.271 4.550 0.001 0.000 0.347 521 Y C 0.110 176.095 175.900 0.142 0.000 1.019 521 Y CA -0.486 57.708 58.100 0.156 0.000 1.032 521 Y CB 2.361 40.945 38.460 0.207 0.000 1.284 521 Y HN 0.814 nan 8.280 nan 0.000 0.466 522 R N 2.175 122.831 120.500 0.261 0.000 2.599 522 R HA 0.653 4.994 4.340 0.001 0.000 0.295 522 R C -2.359 174.116 176.300 0.293 0.000 0.963 522 R CA -0.669 55.557 56.100 0.210 0.000 0.883 522 R CB 0.873 31.245 30.300 0.121 0.000 1.171 522 R HN 0.524 nan 8.270 nan 0.000 0.450 523 F N 4.351 124.343 119.950 0.069 0.000 2.941 523 F HA 0.415 4.942 4.527 0.000 0.000 0.359 523 F C -1.473 174.362 175.800 0.058 0.000 1.231 523 F CA -0.995 57.018 58.000 0.022 0.000 1.089 523 F CB 1.200 40.166 39.000 -0.056 0.000 1.407 523 F HN 0.558 nan 8.300 nan 0.000 0.538 524 D N 6.033 126.275 120.400 -0.265 0.000 2.264 524 D HA 0.480 5.121 4.640 0.001 0.000 0.249 524 D C -0.097 175.873 176.300 -0.551 0.000 1.070 524 D CA 0.207 54.026 54.000 -0.303 0.000 0.912 524 D CB 2.354 43.062 40.800 -0.154 0.000 1.193 524 D HN 0.430 nan 8.370 nan 0.000 0.427 525 I N 0.601 120.940 120.570 -0.385 0.000 2.603 525 I HA 0.334 4.504 4.170 0.001 0.000 0.300 525 I C -0.513 175.516 176.117 -0.147 0.000 1.017 525 I CA -0.907 60.192 61.300 -0.335 0.000 1.098 525 I CB 2.236 40.070 38.000 -0.277 0.000 1.279 525 I HN -0.081 nan 8.210 nan 0.000 0.437 526 V N 6.183 126.045 119.914 -0.088 0.000 2.577 526 V HA 0.459 4.579 4.120 0.001 0.000 0.303 526 V C -0.070 176.025 176.094 0.001 0.000 1.042 526 V CA -0.552 61.723 62.300 -0.042 0.000 0.872 526 V CB 1.744 33.544 31.823 -0.038 0.000 0.998 526 V HN 0.479 nan 8.190 nan 0.000 0.423 527 L N 3.348 124.583 121.223 0.019 0.000 2.416 527 L HA 0.623 4.964 4.340 0.001 0.000 0.263 527 L C 0.645 177.549 176.870 0.056 0.000 1.065 527 L CA -1.058 53.812 54.840 0.050 0.000 0.798 527 L CB 0.911 43.006 42.059 0.060 0.000 1.267 527 L HN 0.530 nan 8.230 nan 0.000 0.467 528 R N 0.212 120.761 120.500 0.081 0.000 2.640 528 R HA 0.134 4.475 4.340 0.001 0.000 0.270 528 R C 0.308 176.699 176.300 0.152 0.000 1.024 528 R CA 0.035 56.195 56.100 0.101 0.000 1.085 528 R CB 0.019 30.402 30.300 0.140 0.000 0.963 528 R HN 0.801 nan 8.270 nan 0.000 0.426 529 G N 1.234 110.045 108.800 0.018 0.000 2.614 529 G HA2 0.011 3.972 3.960 0.001 0.000 0.239 529 G HA3 0.011 3.972 3.960 0.001 0.000 0.239 529 G C -0.730 174.312 174.900 0.237 0.000 1.240 529 G CA -0.321 44.773 45.100 -0.010 0.000 0.842 529 G HN 0.533 nan 8.290 nan 0.000 0.584 530 Q N -0.419 119.577 119.800 0.327 0.000 2.340 530 Q HA 0.536 4.877 4.340 0.001 0.000 0.268 530 Q C -0.099 175.880 176.000 -0.034 0.000 1.031 530 Q CA -0.897 54.887 55.803 -0.033 0.000 0.804 530 Q CB 1.424 30.110 28.738 -0.086 0.000 1.286 530 Q HN 0.775 nan 8.270 nan 0.000 0.448 531 R N -0.084 120.300 120.500 -0.194 0.000 2.867 531 R HA 0.770 5.111 4.340 0.001 0.000 0.268 531 R C -1.067 175.068 176.300 -0.274 0.000 1.014 531 R CA -0.880 55.078 56.100 -0.238 0.000 0.946 531 R CB 0.749 30.948 30.300 -0.169 0.000 1.208 531 R HN 0.368 nan 8.270 nan 0.000 0.477 532 K N 0.531 120.781 120.400 -0.250 0.000 2.237 532 K HA 0.242 4.563 4.320 0.001 0.000 0.270 532 K C 0.294 176.731 176.600 -0.272 0.000 1.015 532 K CA 0.012 56.169 56.287 -0.216 0.000 0.949 532 K CB 0.149 32.553 32.500 -0.159 0.000 0.976 532 K HN 0.775 nan 8.250 nan 0.000 0.472 533 T N -0.032 114.392 114.554 -0.217 0.000 2.926 533 T HA 0.422 4.773 4.350 0.001 0.000 0.307 533 T C 0.040 174.625 174.700 -0.191 0.000 1.059 533 T CA 0.134 62.102 62.100 -0.218 0.000 1.122 533 T CB -0.006 68.795 68.868 -0.111 0.000 0.972 533 T HN 1.020 nan 8.240 nan 0.000 0.545 534 H N -0.391 118.667 119.070 -0.020 0.000 2.865 534 H HA 0.464 5.021 4.556 0.001 0.000 0.362 534 H C -0.304 175.056 175.328 0.053 0.000 1.114 534 H CA -2.790 53.204 56.048 -0.091 0.000 1.208 534 H CB -0.123 29.610 29.762 -0.048 0.000 1.727 534 H HN 0.649 nan 8.280 nan 0.000 0.534 535 F N -0.937 119.098 119.950 0.142 0.000 3.090 535 F HA -0.252 4.276 4.527 0.001 0.000 0.282 535 F C 0.159 176.004 175.800 0.075 0.000 0.923 535 F CA 1.054 59.101 58.000 0.077 0.000 0.977 535 F CB -1.540 37.482 39.000 0.036 0.000 0.954 535 F HN 0.658 nan 8.300 nan 0.000 0.695 536 E N 1.037 121.342 120.200 0.175 0.000 2.301 536 E HA 0.212 4.562 4.350 0.001 0.000 0.275 536 E C 0.630 177.281 176.600 0.084 0.000 1.030 536 E CA -0.554 55.921 56.400 0.125 0.000 0.852 536 E CB 0.406 30.154 29.700 0.079 0.000 1.060 536 E HN 0.278 nan 8.360 nan 0.000 0.401 537 N N 1.137 119.880 118.700 0.072 0.000 2.707 537 N HA -0.261 4.480 4.740 0.001 0.000 0.253 537 N C -0.378 175.166 175.510 0.057 0.000 0.998 537 N CA 0.844 53.926 53.050 0.052 0.000 0.751 537 N CB -1.977 36.532 38.487 0.037 0.000 0.920 537 N HN 0.612 nan 8.380 nan 0.000 0.539 538 C N 0.000 119.349 119.300 0.082 0.000 2.653 538 C HA 0.000 4.461 4.460 0.001 0.000 0.325 538 C CA 0.000 59.079 59.018 0.101 0.000 1.963 538 C CB 0.000 27.783 27.740 0.072 0.000 2.134 538 C HN 0.000 nan 8.230 nan 0.000 0.568