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 3pcn_1_N DATA FIRST_RESID 301 DATA SEQUENCE PAQDNSRFVI RDRNWHPKAL TPDYKTSIAR SPRQALVSIP QSISETTGPN DATA SEQUENCE FSHLGFGAHD HDLLLNFXXX GLPIGERIIV AGRVVDQYGK PVPNTLVEMW DATA SEQUENCE QANAGGRYRH KNDRYLAPLD PNFGGVGRCL TDSDGYYSFR TIKPGPYPWR DATA SEQUENCE NGPNDWRPAH IHFGISGPSI ATKLITQLYF EGDPLIPMCP IVKSIANPEA DATA SEQUENCE VQQLIAKLDM NNANPMDCLA YRFDIVLRGQ RKTHFE 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 -0.002 0.000 0.800 301 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 302 A N 0.293 123.112 122.820 -0.002 0.000 2.406 302 A HA 0.613 4.934 4.320 0.002 0.000 0.243 302 A C 0.172 177.761 177.584 0.008 0.000 1.082 302 A CA 0.821 52.860 52.037 0.003 0.000 0.786 302 A CB -0.182 18.819 19.000 0.001 0.000 1.029 302 A HN 0.906 nan 8.150 nan 0.000 0.495 303 Q N 0.151 119.959 119.800 0.013 0.000 2.397 303 Q HA 0.516 4.857 4.340 0.002 0.000 0.275 303 Q C -0.934 175.078 176.000 0.020 0.000 1.090 303 Q CA -0.251 55.559 55.803 0.012 0.000 0.809 303 Q CB 1.261 30.002 28.738 0.004 0.000 1.362 303 Q HN 0.886 nan 8.270 nan 0.000 0.431 304 D N 0.696 121.106 120.400 0.017 0.000 2.470 304 D HA 0.147 4.789 4.640 0.002 0.000 0.226 304 D C 0.343 176.644 176.300 0.001 0.000 1.196 304 D CA 0.322 54.335 54.000 0.022 0.000 0.979 304 D CB 0.122 40.935 40.800 0.021 0.000 1.059 304 D HN 0.628 nan 8.370 nan 0.000 0.515 305 N N 0.427 119.124 118.700 -0.005 0.000 2.210 305 N HA 0.095 4.837 4.740 0.002 0.000 0.203 305 N C -0.374 175.088 175.510 -0.081 0.000 1.175 305 N CA -0.416 52.611 53.050 -0.039 0.000 0.894 305 N CB 0.742 39.209 38.487 -0.034 0.000 1.041 305 N HN 0.007 nan 8.380 nan 0.000 0.506 306 S N -0.206 115.443 115.700 -0.085 0.000 2.677 306 S HA 0.647 5.119 4.470 0.002 0.000 0.304 306 S C -0.835 173.636 174.600 -0.215 0.000 1.108 306 S CA -0.842 57.223 58.200 -0.225 0.000 0.944 306 S CB 1.810 64.798 63.200 -0.354 0.000 1.127 306 S HN 0.055 nan 8.310 nan 0.000 0.511 307 R N 0.566 120.832 120.500 -0.391 0.000 2.673 307 R HA 0.525 4.866 4.340 0.002 0.000 0.281 307 R C -1.854 174.185 176.300 -0.435 0.000 0.991 307 R CA -0.427 55.534 56.100 -0.231 0.000 0.896 307 R CB 1.120 31.331 30.300 -0.148 0.000 1.201 307 R HN 0.527 nan 8.270 nan 0.000 0.457 308 F N 0.350 120.316 119.950 0.026 0.000 2.508 308 F HA 0.361 4.889 4.527 0.002 0.000 0.325 308 F C 0.691 176.515 175.800 0.039 0.000 1.090 308 F CA -1.128 56.898 58.000 0.043 0.000 0.945 308 F CB 1.448 40.470 39.000 0.038 0.000 1.156 308 F HN 0.012 nan 8.300 nan 0.000 0.463 309 V N 4.862 124.887 119.914 0.184 0.000 2.557 309 V HA -0.077 4.045 4.120 0.002 0.000 0.301 309 V C 0.614 176.768 176.094 0.100 0.000 1.026 309 V CA -0.274 62.081 62.300 0.091 0.000 1.137 309 V CB -0.436 31.386 31.823 -0.001 0.000 0.917 309 V HN 0.346 nan 8.190 nan 0.000 0.484 310 I N 5.479 126.094 120.570 0.076 0.000 2.815 310 I HA 0.037 4.208 4.170 0.002 0.000 0.291 310 I C 1.163 177.322 176.117 0.071 0.000 1.209 310 I CA 0.431 61.774 61.300 0.073 0.000 1.431 310 I CB -0.389 37.646 38.000 0.058 0.000 1.351 310 I HN 0.631 nan 8.210 nan 0.000 0.585 311 R N 3.355 123.907 120.500 0.086 0.000 2.643 311 R HA 0.036 4.377 4.340 0.002 0.000 0.270 311 R C -0.145 176.240 176.300 0.141 0.000 1.061 311 R CA -0.402 55.775 56.100 0.129 0.000 1.107 311 R CB 0.382 30.753 30.300 0.118 0.000 0.999 311 R HN 0.459 nan 8.270 nan 0.000 0.460 312 D N 2.193 122.708 120.400 0.192 0.000 2.456 312 D HA 0.072 4.713 4.640 0.002 0.000 0.219 312 D C 0.483 176.968 176.300 0.309 0.000 1.126 312 D CA -0.153 53.956 54.000 0.182 0.000 0.890 312 D CB 0.542 41.402 40.800 0.099 0.000 1.025 312 D HN 0.329 nan 8.370 nan 0.000 0.511 313 R N 2.300 122.933 120.500 0.222 0.000 2.339 313 R HA 0.075 4.416 4.340 0.002 0.000 0.199 313 R C 0.940 177.353 176.300 0.188 0.000 1.018 313 R CA 0.261 56.486 56.100 0.207 0.000 1.036 313 R CB 0.306 30.680 30.300 0.123 0.000 0.899 313 R HN 0.343 nan 8.270 nan 0.000 0.473 314 N N -0.666 118.149 118.700 0.193 0.000 2.282 314 N HA -0.079 4.663 4.740 0.002 0.000 0.185 314 N C 0.846 176.475 175.510 0.198 0.000 1.099 314 N CA 0.282 53.428 53.050 0.160 0.000 0.878 314 N CB 0.295 38.859 38.487 0.128 0.000 0.993 314 N HN 0.389 nan 8.380 nan 0.000 0.481 315 W N 1.871 123.182 121.300 0.018 0.000 2.526 315 W HA 0.026 4.686 4.660 0.000 0.000 0.294 315 W C 0.474 176.942 176.519 -0.085 0.000 1.181 315 W CA 0.691 57.998 57.345 -0.063 0.000 1.373 315 W CB -0.168 29.215 29.460 -0.128 0.000 1.112 315 W HN -0.025 nan 8.180 nan 0.000 0.545 316 H N 1.588 120.740 119.070 0.138 0.000 2.679 316 H HA 0.092 4.649 4.556 0.003 0.000 0.369 316 H C -1.767 173.559 175.328 -0.002 0.000 1.178 316 H CA -0.729 55.342 56.048 0.039 0.000 1.419 316 H CB -0.008 29.817 29.762 0.104 0.000 1.458 316 H HN -0.117 nan 8.280 nan 0.000 0.605 317 P HA 0.020 nan 4.420 nan 0.000 0.271 317 P C 0.051 177.411 177.300 0.100 0.000 1.218 317 P CA -0.293 62.854 63.100 0.077 0.000 0.780 317 P CB 1.115 32.862 31.700 0.078 0.000 0.901 318 K N 1.480 121.926 120.400 0.077 0.000 2.120 318 K HA 0.292 4.614 4.320 0.002 0.000 0.245 318 K C 1.545 178.187 176.600 0.070 0.000 1.024 318 K CA -0.331 55.998 56.287 0.071 0.000 0.906 318 K CB 0.256 32.790 32.500 0.057 0.000 1.051 318 K HN 0.434 nan 8.250 nan 0.000 0.491 319 A N 0.980 123.833 122.820 0.054 0.000 1.855 319 A HA -0.101 4.221 4.320 0.002 0.000 0.215 319 A C 0.834 178.441 177.584 0.039 0.000 1.191 319 A CA 1.028 53.092 52.037 0.044 0.000 0.613 319 A CB -0.221 18.796 19.000 0.028 0.000 0.829 319 A HN 0.417 nan 8.150 nan 0.000 0.442 320 L N 2.048 123.291 121.223 0.034 0.000 2.282 320 L HA 0.437 4.778 4.340 0.002 0.000 0.287 320 L C -0.143 176.753 176.870 0.043 0.000 1.075 320 L CA 0.672 55.528 54.840 0.026 0.000 0.839 320 L CB 0.568 42.636 42.059 0.016 0.000 1.219 320 L HN 0.255 nan 8.230 nan 0.000 0.434 321 T N 2.657 117.247 114.554 0.060 0.000 3.141 321 T HA 0.405 4.757 4.350 0.002 0.000 0.377 321 T C -2.002 172.755 174.700 0.095 0.000 1.258 321 T CA -1.502 60.651 62.100 0.089 0.000 1.263 321 T CB 0.950 69.899 68.868 0.136 0.000 1.066 321 T HN 0.368 nan 8.240 nan 0.000 0.546 322 P HA -0.094 nan 4.420 nan 0.000 0.220 322 P C 0.944 178.282 177.300 0.064 0.000 1.144 322 P CA 0.992 64.117 63.100 0.042 0.000 0.800 322 P CB 0.155 31.868 31.700 0.021 0.000 0.772 323 D N -2.286 118.169 120.400 0.092 0.000 2.219 323 D HA -0.134 4.508 4.640 0.002 0.000 0.205 323 D C 0.457 176.868 176.300 0.185 0.000 0.970 323 D CA 0.864 54.923 54.000 0.098 0.000 0.851 323 D CB -0.544 40.303 40.800 0.079 0.000 0.943 323 D HN 0.213 nan 8.370 nan 0.000 0.488 324 Y N 2.404 122.747 120.300 0.071 0.000 2.802 324 Y HA 0.181 4.732 4.550 0.003 0.000 0.330 324 Y C 1.073 177.029 175.900 0.092 0.000 1.193 324 Y CA -1.141 57.042 58.100 0.137 0.000 1.427 324 Y CB -0.493 38.060 38.460 0.155 0.000 1.357 324 Y HN -0.242 nan 8.280 nan 0.000 0.501 325 K N 1.075 121.540 120.400 0.107 0.000 2.066 325 K HA -0.269 4.052 4.320 0.002 0.000 0.221 325 K C 1.600 178.118 176.600 -0.137 0.000 1.056 325 K CA 2.739 59.008 56.287 -0.029 0.000 0.950 325 K CB -0.313 32.172 32.500 -0.026 0.000 0.726 325 K HN 0.519 nan 8.250 nan 0.000 0.456 326 T N 0.717 115.130 114.554 -0.235 0.000 2.897 326 T HA -0.145 4.207 4.350 0.002 0.000 0.271 326 T C 1.986 176.487 174.700 -0.333 0.000 1.084 326 T CA 1.548 63.489 62.100 -0.266 0.000 1.123 326 T CB -0.319 68.412 68.868 -0.228 0.000 0.865 326 T HN 0.448 nan 8.240 nan 0.000 0.496 327 S N 0.953 116.365 115.700 -0.480 0.000 2.481 327 S HA 0.021 4.492 4.470 0.002 0.000 0.231 327 S C 1.958 176.478 174.600 -0.133 0.000 0.996 327 S CA 0.262 58.288 58.200 -0.290 0.000 0.942 327 S CB -0.726 62.336 63.200 -0.230 0.000 0.768 327 S HN 0.517 nan 8.310 nan 0.000 0.520 328 I N 1.931 122.433 120.570 -0.113 0.000 2.127 328 I HA -0.147 4.025 4.170 0.002 0.000 0.241 328 I C 2.895 178.982 176.117 -0.049 0.000 1.075 328 I CA 1.567 62.831 61.300 -0.060 0.000 1.334 328 I CB -0.466 37.505 38.000 -0.047 0.000 1.040 328 I HN 0.481 nan 8.210 nan 0.000 0.405 329 A N 0.024 122.810 122.820 -0.057 0.000 2.238 329 A HA 0.097 4.418 4.320 0.002 0.000 0.210 329 A C 1.739 179.299 177.584 -0.041 0.000 1.179 329 A CA 0.237 52.249 52.037 -0.041 0.000 0.827 329 A CB -0.173 18.805 19.000 -0.037 0.000 0.856 329 A HN 0.326 nan 8.150 nan 0.000 0.488 330 R N 0.670 121.136 120.500 -0.055 0.000 2.633 330 R HA 0.178 4.519 4.340 0.002 0.000 0.348 330 R C -0.636 175.645 176.300 -0.032 0.000 1.100 330 R CA 0.356 56.430 56.100 -0.044 0.000 1.068 330 R CB 0.301 30.567 30.300 -0.056 0.000 1.351 330 R HN 0.455 nan 8.270 nan 0.000 0.575 331 S N 0.511 116.196 115.700 -0.025 0.000 2.532 331 S HA 0.543 5.015 4.470 0.002 0.000 0.299 331 S C -2.405 172.191 174.600 -0.005 0.000 1.105 331 S CA -1.665 56.528 58.200 -0.011 0.000 1.018 331 S CB 2.144 65.338 63.200 -0.008 0.000 1.021 331 S HN -0.060 nan 8.310 nan 0.000 0.483 332 P HA 0.339 nan 4.420 nan 0.000 0.269 332 P C 0.072 177.374 177.300 0.004 0.000 1.215 332 P CA -0.538 62.563 63.100 0.002 0.000 0.780 332 P CB 0.646 32.349 31.700 0.005 0.000 0.898 333 R N -0.233 120.269 120.500 0.003 0.000 2.254 333 R HA 0.146 4.488 4.340 0.002 0.000 0.193 333 R C 0.723 177.027 176.300 0.007 0.000 0.929 333 R CA 0.385 56.487 56.100 0.004 0.000 1.038 333 R CB 0.153 30.454 30.300 0.002 0.000 1.009 333 R HN 0.572 nan 8.270 nan 0.000 0.512 334 Q N 0.460 120.264 119.800 0.007 0.000 2.260 334 Q HA 0.432 4.773 4.340 0.002 0.000 0.242 334 Q C -0.276 175.730 176.000 0.011 0.000 0.932 334 Q CA -0.306 55.502 55.803 0.008 0.000 0.891 334 Q CB 1.453 30.195 28.738 0.007 0.000 1.222 334 Q HN 0.057 nan 8.270 nan 0.000 0.453 335 A N 2.094 124.921 122.820 0.012 0.000 2.386 335 A HA 0.315 4.637 4.320 0.002 0.000 0.248 335 A C 0.084 177.676 177.584 0.014 0.000 1.082 335 A CA -0.393 51.653 52.037 0.015 0.000 0.789 335 A CB 0.127 19.137 19.000 0.016 0.000 1.025 335 A HN 0.681 nan 8.150 nan 0.000 0.490 336 L N 1.563 122.796 121.223 0.016 0.000 2.426 336 L HA 0.192 4.533 4.340 0.002 0.000 0.271 336 L C -0.249 176.630 176.870 0.016 0.000 1.169 336 L CA -0.432 54.417 54.840 0.015 0.000 0.836 336 L CB 0.757 42.826 42.059 0.016 0.000 1.112 336 L HN 0.407 nan 8.230 nan 0.000 0.465 337 V N 2.443 122.365 119.914 0.014 0.000 2.385 337 V HA 0.122 4.244 4.120 0.002 0.000 0.269 337 V C 0.439 176.544 176.094 0.017 0.000 1.043 337 V CA -0.297 62.013 62.300 0.015 0.000 0.906 337 V CB 1.215 33.046 31.823 0.013 0.000 0.995 337 V HN 0.778 nan 8.190 nan 0.000 0.467 338 S N 6.442 122.154 115.700 0.020 0.000 2.548 338 S HA 0.617 5.089 4.470 0.002 0.000 0.277 338 S C -0.113 174.501 174.600 0.023 0.000 1.315 338 S CA -0.261 57.953 58.200 0.024 0.000 1.050 338 S CB 0.320 63.536 63.200 0.027 0.000 0.918 338 S HN 0.687 nan 8.310 nan 0.000 0.497 339 I N 0.486 121.071 120.570 0.026 0.000 2.769 339 I HA 0.666 4.837 4.170 0.002 0.000 0.298 339 I C -2.644 173.492 176.117 0.032 0.000 1.128 339 I CA -2.676 58.639 61.300 0.026 0.000 1.031 339 I CB 1.439 39.452 38.000 0.022 0.000 1.235 339 I HN 0.323 nan 8.210 nan 0.000 0.423 340 P HA 0.226 nan 4.420 nan 0.000 0.272 340 P C -1.120 176.205 177.300 0.042 0.000 1.223 340 P CA -0.147 62.976 63.100 0.038 0.000 0.784 340 P CB 0.576 32.296 31.700 0.034 0.000 0.923 341 Q N 0.509 120.340 119.800 0.053 0.000 2.314 341 Q HA 0.414 4.755 4.340 0.002 0.000 0.258 341 Q C 0.369 176.401 176.000 0.054 0.000 0.954 341 Q CA -0.033 55.810 55.803 0.066 0.000 0.890 341 Q CB 0.781 29.579 28.738 0.101 0.000 1.210 341 Q HN 0.653 nan 8.270 nan 0.000 0.410 342 S N 1.017 116.748 115.700 0.052 0.000 2.806 342 S HA 0.382 4.853 4.470 0.002 0.000 0.306 342 S C 0.567 175.195 174.600 0.047 0.000 1.167 342 S CA -0.894 57.330 58.200 0.041 0.000 0.847 342 S CB 0.484 63.702 63.200 0.030 0.000 1.216 342 S HN 0.749 nan 8.310 nan 0.000 0.532 343 I N 1.290 121.881 120.570 0.036 0.000 2.423 343 I HA -0.144 4.028 4.170 0.002 0.000 0.254 343 I C 2.025 178.160 176.117 0.031 0.000 1.151 343 I CA 1.426 62.748 61.300 0.036 0.000 1.421 343 I CB -0.308 37.706 38.000 0.023 0.000 1.079 343 I HN 0.735 nan 8.210 nan 0.000 0.431 344 S N 0.530 116.244 115.700 0.024 0.000 2.382 344 S HA -0.180 4.291 4.470 0.002 0.000 0.228 344 S C 1.647 176.254 174.600 0.012 0.000 1.027 344 S CA 1.646 59.855 58.200 0.015 0.000 0.991 344 S CB -0.140 63.067 63.200 0.013 0.000 0.823 344 S HN 0.527 nan 8.310 nan 0.000 0.469 345 E N 0.192 120.406 120.200 0.022 0.000 2.307 345 E HA 0.037 4.389 4.350 0.002 0.000 0.195 345 E C 2.021 178.627 176.600 0.011 0.000 0.975 345 E CA 0.934 57.340 56.400 0.010 0.000 0.878 345 E CB -0.211 29.501 29.700 0.021 0.000 0.845 345 E HN 0.593 nan 8.360 nan 0.000 0.488 346 T N -1.632 112.972 114.554 0.084 0.000 3.129 346 T HA 0.071 4.423 4.350 0.002 0.000 0.251 346 T C 0.836 175.635 174.700 0.166 0.000 1.117 346 T CA 0.309 62.536 62.100 0.211 0.000 1.034 346 T CB -0.403 68.641 68.868 0.293 0.000 0.968 346 T HN 0.134 nan 8.240 nan 0.000 0.526 347 T N -1.999 112.590 114.554 0.059 0.000 2.940 347 T HA 0.804 5.156 4.350 0.002 0.000 0.288 347 T C -0.049 174.644 174.700 -0.012 0.000 1.045 347 T CA -0.466 61.654 62.100 0.034 0.000 1.018 347 T CB 1.961 70.844 68.868 0.024 0.000 1.151 347 T HN 0.546 nan 8.240 nan 0.000 0.529 348 G N 0.536 109.323 108.800 -0.022 0.000 2.523 348 G HA2 0.630 4.592 3.960 0.002 0.000 0.291 348 G HA3 0.630 4.592 3.960 0.002 0.000 0.291 348 G C -3.155 171.690 174.900 -0.091 0.000 1.450 348 G CA -1.096 43.978 45.100 -0.043 0.000 0.790 348 G HN 0.802 nan 8.290 nan 0.000 0.496 349 P HA 0.250 nan 4.420 nan 0.000 0.275 349 P C -1.049 175.967 177.300 -0.473 0.000 1.228 349 P CA -0.467 62.403 63.100 -0.383 0.000 0.786 349 P CB 1.327 32.667 31.700 -0.599 0.000 0.927 350 N N 1.769 120.188 118.700 -0.467 0.000 2.408 350 N HA 0.178 4.920 4.740 0.002 0.000 0.280 350 N C -0.663 174.575 175.510 -0.454 0.000 1.002 350 N CA -0.486 52.376 53.050 -0.314 0.000 0.907 350 N CB 0.468 38.859 38.487 -0.161 0.000 1.161 350 N HN 0.169 nan 8.380 nan 0.000 0.488 351 F N 1.354 121.315 119.950 0.018 0.000 2.639 351 F HA 0.246 4.775 4.527 0.002 0.000 0.300 351 F C 2.050 177.886 175.800 0.061 0.000 1.109 351 F CA -0.316 57.710 58.000 0.043 0.000 1.335 351 F CB 0.197 39.263 39.000 0.110 0.000 1.014 351 F HN 0.426 nan 8.300 nan 0.000 0.537 352 S N -0.550 115.168 115.700 0.029 0.000 2.387 352 S HA -0.257 4.214 4.470 0.002 0.000 0.230 352 S C 1.351 175.899 174.600 -0.086 0.000 1.035 352 S CA 1.744 59.897 58.200 -0.079 0.000 1.014 352 S CB -0.528 62.467 63.200 -0.342 0.000 0.836 352 S HN 0.594 nan 8.310 nan 0.000 0.466 353 H N -0.456 118.687 119.070 0.121 0.000 2.539 353 H HA 0.349 4.906 4.556 0.003 0.000 0.269 353 H C 0.149 175.494 175.328 0.029 0.000 0.980 353 H CA -0.607 55.484 56.048 0.073 0.000 1.152 353 H CB 0.048 29.829 29.762 0.031 0.000 1.407 353 H HN 0.165 nan 8.280 nan 0.000 0.564 354 L N 1.593 122.851 121.223 0.058 0.000 2.456 354 L HA 0.191 4.533 4.340 0.002 0.000 0.272 354 L C 0.958 177.643 176.870 -0.309 0.000 1.189 354 L CA 0.048 54.776 54.840 -0.188 0.000 0.846 354 L CB 0.632 42.504 42.059 -0.312 0.000 1.111 354 L HN 0.176 nan 8.230 nan 0.000 0.475 355 G N 5.102 113.766 108.800 -0.228 0.000 2.621 355 G HA2 0.265 4.226 3.960 0.002 0.000 0.306 355 G HA3 0.265 4.226 3.960 0.002 0.000 0.306 355 G C -0.532 174.278 174.900 -0.151 0.000 0.893 355 G CA -0.397 44.638 45.100 -0.110 0.000 1.486 355 G HN 0.440 nan 8.290 nan 0.000 0.477 356 F N 1.528 121.504 119.950 0.043 0.000 2.412 356 F HA 0.458 4.986 4.527 0.003 0.000 0.348 356 F C 1.317 177.130 175.800 0.023 0.000 1.102 356 F CA -0.284 57.738 58.000 0.036 0.000 1.196 356 F CB 1.299 40.320 39.000 0.034 0.000 1.144 356 F HN 0.443 nan 8.300 nan 0.000 0.541 357 G N 0.766 109.692 108.800 0.210 0.000 2.572 357 G HA2 0.408 4.369 3.960 0.002 0.000 0.261 357 G HA3 0.408 4.369 3.960 0.002 0.000 0.261 357 G C 0.742 175.697 174.900 0.091 0.000 1.197 357 G CA -0.224 44.939 45.100 0.105 0.000 0.870 357 G HN 0.901 nan 8.290 nan 0.000 0.548 358 A N 0.138 122.928 122.820 -0.049 0.000 1.940 358 A HA -0.083 4.238 4.320 0.002 0.000 0.219 358 A C 1.553 179.068 177.584 -0.115 0.000 1.176 358 A CA 1.354 53.288 52.037 -0.172 0.000 0.631 358 A CB -0.375 18.371 19.000 -0.423 0.000 0.814 358 A HN 0.642 nan 8.150 nan 0.000 0.446 359 H N -0.768 118.412 119.070 0.183 0.000 2.488 359 H HA 0.159 4.716 4.556 0.002 0.000 0.294 359 H C 0.267 175.704 175.328 0.182 0.000 1.088 359 H CA -0.126 56.011 56.048 0.148 0.000 1.086 359 H CB -0.037 29.764 29.762 0.066 0.000 1.569 359 H HN 0.406 nan 8.280 nan 0.000 0.548 360 D N 0.464 121.080 120.400 0.359 0.000 2.149 360 D HA -0.161 4.480 4.640 0.002 0.000 0.198 360 D C 1.811 178.340 176.300 0.381 0.000 0.990 360 D CA 1.441 55.642 54.000 0.335 0.000 0.839 360 D CB -0.100 40.910 40.800 0.351 0.000 0.948 360 D HN 0.772 nan 8.370 nan 0.000 0.460 361 H N -2.445 116.763 119.070 0.229 0.000 2.551 361 H HA 0.258 4.816 4.556 0.002 0.000 0.271 361 H C -0.337 175.186 175.328 0.325 0.000 0.984 361 H CA -0.338 55.898 56.048 0.314 0.000 1.164 361 H CB 0.330 30.101 29.762 0.013 0.000 1.437 361 H HN -0.201 nan 8.280 nan 0.000 0.550 362 D N 1.051 121.303 120.400 -0.246 0.000 2.464 362 D HA 0.090 4.731 4.640 0.002 0.000 0.243 362 D C 0.412 176.709 176.300 -0.005 0.000 1.104 362 D CA -0.618 53.262 54.000 -0.201 0.000 0.883 362 D CB 1.032 41.627 40.800 -0.342 0.000 1.050 362 D HN 0.192 nan 8.370 nan 0.000 0.524 363 L N 3.147 124.406 121.223 0.060 0.000 2.456 363 L HA -0.017 4.324 4.340 0.002 0.000 0.224 363 L C 1.976 178.917 176.870 0.119 0.000 1.148 363 L CA 0.562 55.439 54.840 0.061 0.000 0.825 363 L CB -0.302 41.803 42.059 0.077 0.000 0.937 363 L HN 0.440 nan 8.230 nan 0.000 0.450 364 L N -1.492 119.790 121.223 0.099 0.000 2.240 364 L HA -0.042 4.300 4.340 0.002 0.000 0.211 364 L C 1.811 178.706 176.870 0.042 0.000 1.106 364 L CA 1.608 56.504 54.840 0.094 0.000 0.793 364 L CB -0.137 41.953 42.059 0.052 0.000 0.927 364 L HN 0.210 nan 8.230 nan 0.000 0.446 365 L N -1.394 119.815 121.223 -0.024 0.000 2.840 365 L HA 0.151 4.492 4.340 0.002 0.000 0.249 365 L C 1.432 178.302 176.870 0.001 0.000 1.119 365 L CA 0.088 54.876 54.840 -0.086 0.000 0.930 365 L CB -0.202 41.632 42.059 -0.375 0.000 1.295 365 L HN 0.247 nan 8.230 nan 0.000 0.534 366 N N 0.590 119.331 118.700 0.067 0.000 2.571 366 N HA -0.101 4.641 4.740 0.002 0.000 0.189 366 N C 0.133 175.729 175.510 0.144 0.000 1.154 366 N CA 0.475 53.602 53.050 0.128 0.000 0.907 366 N CB -0.006 38.570 38.487 0.148 0.000 0.977 366 N HN 0.274 nan 8.380 nan 0.000 0.449 372 L N 2.234 123.489 121.223 0.052 0.000 2.322 372 L HA 0.713 5.054 4.340 0.002 0.000 0.281 372 L C -1.927 174.980 176.870 0.062 0.000 1.014 372 L CA -2.147 52.724 54.840 0.053 0.000 0.815 372 L CB 1.748 43.824 42.059 0.029 0.000 1.247 372 L HN 0.356 nan 8.230 nan 0.000 0.421 373 P HA 0.229 nan 4.420 nan 0.000 0.272 373 P C -0.593 176.698 177.300 -0.015 0.000 1.223 373 P CA -0.068 63.068 63.100 0.060 0.000 0.784 373 P CB 0.609 32.376 31.700 0.113 0.000 0.923 374 I N 0.848 121.386 120.570 -0.053 0.000 2.396 374 I HA 0.625 4.796 4.170 0.002 0.000 0.292 374 I C 0.997 177.037 176.117 -0.130 0.000 0.999 374 I CA 0.496 61.755 61.300 -0.069 0.000 1.310 374 I CB 0.827 38.796 38.000 -0.052 0.000 1.404 374 I HN 0.625 nan 8.210 nan 0.000 0.496 375 G N 4.353 113.085 108.800 -0.114 0.000 2.351 375 G HA2 -0.014 3.948 3.960 0.002 0.000 0.353 375 G HA3 -0.014 3.948 3.960 0.002 0.000 0.353 375 G C -1.345 173.490 174.900 -0.108 0.000 1.358 375 G CA -1.030 43.983 45.100 -0.145 0.000 0.995 375 G HN 0.560 nan 8.290 nan 0.000 0.611 376 E N 0.769 120.901 120.200 -0.114 0.000 2.220 376 E HA 0.273 4.625 4.350 0.002 0.000 0.272 376 E C 0.518 177.089 176.600 -0.049 0.000 1.099 376 E CA 0.002 56.359 56.400 -0.072 0.000 0.907 376 E CB 0.603 30.257 29.700 -0.076 0.000 1.022 376 E HN 0.385 nan 8.360 nan 0.000 0.428 377 R N 3.514 124.005 120.500 -0.015 0.000 2.370 377 R HA 0.278 4.620 4.340 0.002 0.000 0.309 377 R C 0.241 176.576 176.300 0.057 0.000 1.059 377 R CA 0.180 56.291 56.100 0.017 0.000 0.981 377 R CB -0.056 30.256 30.300 0.019 0.000 0.972 377 R HN 0.543 nan 8.270 nan 0.000 0.437 378 I N -0.889 119.737 120.570 0.093 0.000 2.994 378 I HA 0.543 4.714 4.170 0.002 0.000 0.306 378 I C -0.903 175.326 176.117 0.186 0.000 1.195 378 I CA -1.279 60.121 61.300 0.166 0.000 1.001 378 I CB 2.083 40.240 38.000 0.261 0.000 1.244 378 I HN 0.382 nan 8.210 nan 0.000 0.437 379 I N 3.698 124.395 120.570 0.211 0.000 2.441 379 I HA 0.503 4.675 4.170 0.002 0.000 0.295 379 I C -0.826 175.466 176.117 0.291 0.000 0.994 379 I CA -1.079 60.349 61.300 0.213 0.000 1.144 379 I CB 2.116 40.200 38.000 0.140 0.000 1.314 379 I HN 0.308 nan 8.210 nan 0.000 0.445 380 V N 5.783 125.904 119.914 0.345 0.000 2.350 380 V HA 0.780 4.901 4.120 0.002 0.000 0.285 380 V C -0.023 176.282 176.094 0.352 0.000 1.014 380 V CA -0.319 62.236 62.300 0.424 0.000 0.831 380 V CB 1.166 33.304 31.823 0.525 0.000 1.000 380 V HN 0.846 nan 8.190 nan 0.000 0.433 381 A N 3.548 126.459 122.820 0.153 0.000 2.527 381 A HA 1.090 5.411 4.320 0.002 0.000 0.293 381 A C -0.009 177.408 177.584 -0.278 0.000 1.117 381 A CA -0.093 51.817 52.037 -0.212 0.000 0.723 381 A CB 2.264 21.209 19.000 -0.092 0.000 1.313 381 A HN 1.507 nan 8.150 nan 0.000 0.411 382 G N -0.349 108.105 108.800 -0.577 0.000 2.325 382 G HA2 0.524 4.485 3.960 0.002 0.000 0.295 382 G HA3 0.524 4.485 3.960 0.002 0.000 0.295 382 G C -1.644 173.181 174.900 -0.124 0.000 1.274 382 G CA -0.738 44.253 45.100 -0.181 0.000 0.857 382 G HN 0.739 nan 8.290 nan 0.000 0.499 383 R N -0.982 119.489 120.500 -0.049 0.000 2.744 383 R HA 0.664 5.006 4.340 0.002 0.000 0.279 383 R C -1.248 175.019 176.300 -0.054 0.000 0.977 383 R CA -0.662 55.299 56.100 -0.231 0.000 0.906 383 R CB 2.433 32.407 30.300 -0.543 0.000 1.197 383 R HN 0.393 nan 8.270 nan 0.000 0.463 384 V N 4.649 124.539 119.914 -0.040 0.000 2.347 384 V HA 0.378 4.500 4.120 0.002 0.000 0.280 384 V C 0.095 176.156 176.094 -0.054 0.000 1.021 384 V CA -0.571 61.718 62.300 -0.018 0.000 0.847 384 V CB 1.140 32.985 31.823 0.037 0.000 0.990 384 V HN 0.570 nan 8.190 nan 0.000 0.444 385 V N 1.643 121.526 119.914 -0.052 0.000 3.126 385 V HA 0.865 4.987 4.120 0.002 0.000 0.314 385 V C -0.684 175.410 176.094 -0.000 0.000 1.138 385 V CA -0.793 61.488 62.300 -0.032 0.000 1.034 385 V CB 2.320 34.112 31.823 -0.052 0.000 1.075 385 V HN 0.778 nan 8.190 nan 0.000 0.442 386 D N 0.468 120.887 120.400 0.032 0.000 2.437 386 D HA 0.287 4.928 4.640 0.002 0.000 0.259 386 D C 0.725 177.025 176.300 -0.000 0.000 1.118 386 D CA -0.421 53.613 54.000 0.057 0.000 1.017 386 D CB 1.334 42.215 40.800 0.136 0.000 1.120 386 D HN 0.629 nan 8.370 nan 0.000 0.541 387 Q N -1.056 118.703 119.800 -0.068 0.000 2.291 387 Q HA -0.158 4.183 4.340 0.002 0.000 0.206 387 Q C 1.004 176.842 176.000 -0.270 0.000 0.976 387 Q CA 1.256 56.929 55.803 -0.217 0.000 0.875 387 Q CB -0.282 28.267 28.738 -0.315 0.000 0.927 387 Q HN 0.539 nan 8.270 nan 0.000 0.450 388 Y N -1.075 119.211 120.300 -0.023 0.000 2.544 388 Y HA 0.120 4.672 4.550 0.003 0.000 0.286 388 Y C 1.711 177.596 175.900 -0.025 0.000 1.141 388 Y CA 0.707 58.792 58.100 -0.025 0.000 1.299 388 Y CB 0.486 38.932 38.460 -0.024 0.000 1.030 388 Y HN 0.201 nan 8.280 nan 0.000 0.543 389 G N 0.244 109.095 108.800 0.084 0.000 2.176 389 G HA2 -0.285 3.676 3.960 0.002 0.000 0.232 389 G HA3 -0.285 3.676 3.960 0.002 0.000 0.232 389 G C 0.296 175.219 174.900 0.037 0.000 0.986 389 G CA -0.008 45.114 45.100 0.037 0.000 0.643 389 G HN 0.312 nan 8.290 nan 0.000 0.522 390 K N 1.354 121.794 120.400 0.067 0.000 2.322 390 K HA 0.478 4.799 4.320 0.002 0.000 0.283 390 K C -2.263 174.351 176.600 0.023 0.000 1.042 390 K CA -1.628 54.685 56.287 0.043 0.000 0.958 390 K CB 1.018 33.551 32.500 0.055 0.000 0.984 390 K HN 0.046 nan 8.250 nan 0.000 0.473 391 P HA -0.029 nan 4.420 nan 0.000 0.270 391 P C -1.108 176.196 177.300 0.006 0.000 1.223 391 P CA -0.403 62.682 63.100 -0.025 0.000 0.785 391 P CB 0.642 32.320 31.700 -0.036 0.000 0.923 392 V N 3.716 123.633 119.914 0.004 0.000 2.289 392 V HA 0.299 4.420 4.120 0.002 0.000 0.272 392 V C -2.026 174.089 176.094 0.035 0.000 1.026 392 V CA -1.678 60.644 62.300 0.036 0.000 0.807 392 V CB 1.062 32.917 31.823 0.053 0.000 1.044 392 V HN 0.571 nan 8.190 nan 0.000 0.443 393 P HA 0.315 nan 4.420 nan 0.000 0.282 393 P C -0.179 177.150 177.300 0.049 0.000 1.259 393 P CA -0.414 62.709 63.100 0.039 0.000 0.826 393 P CB 0.582 32.302 31.700 0.033 0.000 1.064 394 N N -2.313 116.415 118.700 0.047 0.000 2.714 394 N HA -0.144 4.597 4.740 0.002 0.000 0.252 394 N C -0.442 175.127 175.510 0.098 0.000 1.014 394 N CA 0.795 53.879 53.050 0.057 0.000 0.735 394 N CB -1.542 36.968 38.487 0.040 0.000 0.924 394 N HN 0.443 nan 8.380 nan 0.000 0.540 395 T N 0.325 114.942 114.554 0.105 0.000 2.888 395 T HA 0.550 4.902 4.350 0.002 0.000 0.284 395 T C -0.539 174.255 174.700 0.157 0.000 1.017 395 T CA -0.708 61.479 62.100 0.145 0.000 1.022 395 T CB 1.201 70.138 68.868 0.115 0.000 1.013 395 T HN 0.213 nan 8.240 nan 0.000 0.465 396 L N 5.481 126.832 121.223 0.212 0.000 2.290 396 L HA 0.603 4.945 4.340 0.002 0.000 0.284 396 L C -1.021 175.916 176.870 0.111 0.000 1.078 396 L CA 0.060 54.992 54.840 0.153 0.000 0.815 396 L CB 0.627 42.711 42.059 0.041 0.000 1.162 396 L HN 0.369 nan 8.230 nan 0.000 0.435 397 V N 5.279 125.265 119.914 0.120 0.000 2.444 397 V HA 0.516 4.637 4.120 0.002 0.000 0.294 397 V C -0.344 175.876 176.094 0.211 0.000 1.022 397 V CA -0.667 61.721 62.300 0.146 0.000 0.850 397 V CB 1.484 33.366 31.823 0.097 0.000 0.992 397 V HN 0.784 nan 8.190 nan 0.000 0.426 398 E N 4.728 124.990 120.200 0.103 0.000 2.238 398 E HA 0.840 5.192 4.350 0.002 0.000 0.267 398 E C -0.829 175.674 176.600 -0.162 0.000 0.887 398 E CA -0.814 55.616 56.400 0.050 0.000 0.769 398 E CB 2.525 32.286 29.700 0.103 0.000 1.187 398 E HN 0.755 nan 8.360 nan 0.000 0.416 399 M N 0.313 119.742 119.600 -0.286 0.000 2.575 399 M HA 0.779 5.261 4.480 0.002 0.000 0.284 399 M C -1.883 174.402 176.300 -0.025 0.000 1.253 399 M CA -0.730 54.260 55.300 -0.516 0.000 0.861 399 M CB 1.455 33.258 32.600 -1.329 0.000 1.733 399 M HN 0.571 nan 8.290 nan 0.000 0.462 400 W N 0.305 121.462 121.300 -0.237 0.000 3.363 400 W HA 0.798 5.460 4.660 0.003 0.000 0.306 400 W C -1.958 174.594 176.519 0.055 0.000 1.253 400 W CA -0.427 56.866 57.345 -0.087 0.000 1.195 400 W CB 0.709 30.134 29.460 -0.058 0.000 1.366 400 W HN 1.179 nan 8.180 nan 0.000 0.551 401 Q N 1.901 121.798 119.800 0.162 0.000 2.737 401 Q HA 0.825 5.166 4.340 0.002 0.000 0.307 401 Q C -1.234 174.668 176.000 -0.162 0.000 0.905 401 Q CA -1.224 54.569 55.803 -0.016 0.000 0.753 401 Q CB 1.583 30.254 28.738 -0.112 0.000 1.463 401 Q HN 0.918 nan 8.270 nan 0.000 0.455 402 A N 0.909 123.322 122.820 -0.678 0.000 2.240 402 A HA 0.578 4.899 4.320 0.002 0.000 0.292 402 A C -0.219 177.204 177.584 -0.268 0.000 1.121 402 A CA -0.055 51.521 52.037 -0.768 0.000 0.851 402 A CB 0.070 18.469 19.000 -1.001 0.000 1.167 402 A HN 0.826 nan 8.150 nan 0.000 0.503 403 N N -0.939 117.627 118.700 -0.224 0.000 2.431 403 N HA 0.401 5.142 4.740 0.002 0.000 0.289 403 N C 0.886 176.185 175.510 -0.352 0.000 1.277 403 N CA 0.241 53.051 53.050 -0.400 0.000 0.972 403 N CB 0.077 38.414 38.487 -0.250 0.000 1.143 403 N HN 0.618 nan 8.380 nan 0.000 0.578 404 A N -1.380 121.216 122.820 -0.374 0.000 2.024 404 A HA 0.030 4.351 4.320 0.002 0.000 0.220 404 A C 1.781 179.286 177.584 -0.131 0.000 1.164 404 A CA 1.726 53.610 52.037 -0.255 0.000 0.643 404 A CB -1.459 17.401 19.000 -0.233 0.000 0.806 404 A HN 0.823 nan 8.150 nan 0.000 0.451 405 G N -2.582 106.175 108.800 -0.071 0.000 3.088 405 G HA2 0.392 4.354 3.960 0.002 0.000 0.217 405 G HA3 0.392 4.354 3.960 0.002 0.000 0.217 405 G C 1.027 176.041 174.900 0.191 0.000 1.159 405 G CA 0.476 45.600 45.100 0.040 0.000 0.760 405 G HN 1.612 nan 8.290 nan 0.000 0.550 406 G N -0.440 108.438 108.800 0.131 0.000 2.131 406 G HA2 -0.219 3.743 3.960 0.002 0.000 0.223 406 G HA3 -0.219 3.743 3.960 0.002 0.000 0.223 406 G C 0.237 175.356 174.900 0.365 0.000 0.990 406 G CA 0.101 45.348 45.100 0.245 0.000 0.671 406 G HN 0.645 nan 8.290 nan 0.000 0.521 407 R N 0.145 120.769 120.500 0.206 0.000 2.265 407 R HA 0.674 5.016 4.340 0.002 0.000 0.319 407 R C -0.487 175.868 176.300 0.092 0.000 1.006 407 R CA -0.954 55.292 56.100 0.243 0.000 0.880 407 R CB 0.112 30.508 30.300 0.161 0.000 1.077 407 R HN 0.174 nan 8.270 nan 0.000 0.454 408 Y N 2.351 122.724 120.300 0.122 0.000 2.320 408 Y HA 0.355 4.906 4.550 0.002 0.000 0.324 408 Y C 0.897 176.850 175.900 0.089 0.000 1.190 408 Y CA -0.397 57.744 58.100 0.068 0.000 1.215 408 Y CB 1.284 39.739 38.460 -0.009 0.000 1.221 408 Y HN 0.387 nan 8.280 nan 0.000 0.486 409 R N 3.750 124.388 120.500 0.231 0.000 3.235 409 R HA 0.130 4.471 4.340 0.002 0.000 0.232 409 R C -1.343 175.043 176.300 0.144 0.000 1.475 409 R CA 0.035 56.201 56.100 0.109 0.000 1.405 409 R CB -0.507 29.760 30.300 -0.055 0.000 1.266 409 R HN 0.674 nan 8.270 nan 0.000 0.650 410 H N 1.694 120.805 119.070 0.068 0.000 2.954 410 H HA 0.147 4.704 4.556 0.003 0.000 0.361 410 H C -0.049 175.300 175.328 0.035 0.000 1.122 410 H CA -0.592 55.468 56.048 0.020 0.000 1.217 410 H CB 1.506 31.251 29.762 -0.028 0.000 1.776 410 H HN 0.269 nan 8.280 nan 0.000 0.533 411 K N 2.331 122.787 120.400 0.092 0.000 2.032 411 K HA -0.241 4.080 4.320 0.002 0.000 0.218 411 K C 1.222 177.967 176.600 0.241 0.000 1.054 411 K CA 2.355 58.716 56.287 0.123 0.000 0.941 411 K CB -0.073 32.442 32.500 0.025 0.000 0.720 411 K HN 0.595 nan 8.250 nan 0.000 0.449 412 N N 0.791 119.755 118.700 0.440 0.000 2.585 412 N HA -0.111 4.630 4.740 0.002 0.000 0.188 412 N C -0.090 175.503 175.510 0.138 0.000 1.102 412 N CA -0.008 53.166 53.050 0.207 0.000 0.920 412 N CB 0.000 38.552 38.487 0.109 0.000 0.963 412 N HN 0.174 nan 8.380 nan 0.000 0.447 413 D N 0.488 120.999 120.400 0.186 0.000 2.339 413 D HA 0.121 4.763 4.640 0.002 0.000 0.241 413 D C 0.273 176.710 176.300 0.229 0.000 1.183 413 D CA -0.342 53.795 54.000 0.229 0.000 0.859 413 D CB 0.565 41.538 40.800 0.290 0.000 1.067 413 D HN -0.131 nan 8.370 nan 0.000 0.484 414 R N 3.048 123.685 120.500 0.228 0.000 2.468 414 R HA 0.079 4.421 4.340 0.002 0.000 0.280 414 R C -0.268 176.158 176.300 0.211 0.000 0.963 414 R CA -0.615 55.591 56.100 0.177 0.000 1.083 414 R CB -1.164 29.210 30.300 0.123 0.000 1.200 414 R HN 0.464 nan 8.270 nan 0.000 0.541 415 Y N 2.732 123.116 120.300 0.140 0.000 2.610 415 Y HA -0.069 4.483 4.550 0.003 0.000 0.332 415 Y C 1.699 177.651 175.900 0.086 0.000 1.201 415 Y CA -0.673 57.480 58.100 0.089 0.000 1.465 415 Y CB 0.781 39.323 38.460 0.135 0.000 1.283 415 Y HN 0.090 nan 8.280 nan 0.000 0.563 416 L N 3.714 124.728 121.223 -0.348 0.000 2.353 416 L HA 0.157 4.498 4.340 0.002 0.000 0.220 416 L C 0.810 177.397 176.870 -0.473 0.000 1.133 416 L CA 0.905 55.539 54.840 -0.343 0.000 0.798 416 L CB -1.018 40.935 42.059 -0.175 0.000 0.922 416 L HN 0.665 nan 8.230 nan 0.000 0.445 417 A N 1.995 124.275 122.820 -0.901 0.000 2.462 417 A HA 0.457 4.778 4.320 0.002 0.000 0.243 417 A C -2.156 175.318 177.584 -0.183 0.000 1.076 417 A CA -0.982 50.784 52.037 -0.452 0.000 0.773 417 A CB -0.567 18.213 19.000 -0.368 0.000 1.010 417 A HN 0.281 nan 8.150 nan 0.000 0.493 418 P HA 0.353 nan 4.420 nan 0.000 0.276 418 P C -0.470 176.829 177.300 -0.001 0.000 1.244 418 P CA -0.338 62.742 63.100 -0.035 0.000 0.801 418 P CB 0.539 32.223 31.700 -0.027 0.000 1.006 419 L N 1.173 122.410 121.223 0.023 0.000 2.418 419 L HA 0.264 4.605 4.340 0.002 0.000 0.265 419 L C 0.835 177.729 176.870 0.039 0.000 1.143 419 L CA -0.140 54.724 54.840 0.040 0.000 0.809 419 L CB 0.290 42.380 42.059 0.052 0.000 1.124 419 L HN 0.364 nan 8.230 nan 0.000 0.456 420 D N 3.246 123.677 120.400 0.051 0.000 2.349 420 D HA 0.202 4.844 4.640 0.002 0.000 0.232 420 D C -1.642 174.730 176.300 0.119 0.000 1.071 420 D CA -2.180 51.861 54.000 0.068 0.000 0.832 420 D CB 1.755 42.581 40.800 0.043 0.000 1.086 420 D HN 0.162 nan 8.370 nan 0.000 0.504 421 P HA -0.140 nan 4.420 nan 0.000 0.218 421 P C 0.030 177.531 177.300 0.335 0.000 1.146 421 P CA 1.055 64.281 63.100 0.210 0.000 0.813 421 P CB 0.273 32.055 31.700 0.136 0.000 0.778 422 N N -1.975 116.891 118.700 0.277 0.000 2.251 422 N HA 0.173 4.914 4.740 0.002 0.000 0.217 422 N C -0.571 175.180 175.510 0.402 0.000 1.124 422 N CA -0.294 52.958 53.050 0.337 0.000 0.843 422 N CB -0.048 38.556 38.487 0.194 0.000 1.024 422 N HN 0.085 nan 8.380 nan 0.000 0.501 423 F N -0.595 119.375 119.950 0.034 0.000 2.557 423 F HA 0.554 5.082 4.527 0.002 0.000 0.316 423 F C 0.856 176.201 175.800 -0.759 0.000 1.141 423 F CA -0.935 56.946 58.000 -0.199 0.000 0.922 423 F CB 1.376 40.297 39.000 -0.132 0.000 1.194 423 F HN -0.097 nan 8.300 nan 0.000 0.443 424 G N 1.914 109.890 108.800 -1.374 0.000 2.524 424 G HA2 0.373 4.334 3.960 0.002 0.000 0.210 424 G HA3 0.373 4.334 3.960 0.002 0.000 0.210 424 G C 0.970 175.314 174.900 -0.927 0.000 1.187 424 G CA 0.300 44.657 45.100 -1.240 0.000 0.825 424 G HN 1.762 nan 8.290 nan 0.000 0.558 425 G N -1.550 106.577 108.800 -1.121 0.000 2.143 425 G HA2 -0.032 3.930 3.960 0.002 0.000 0.175 425 G HA3 -0.032 3.930 3.960 0.002 0.000 0.175 425 G C -0.190 174.599 174.900 -0.185 0.000 1.004 425 G CA 0.016 44.765 45.100 -0.585 0.000 0.671 425 G HN 1.034 nan 8.290 nan 0.000 0.512 426 V N -0.244 119.562 119.914 -0.181 0.000 2.656 426 V HA 0.967 5.088 4.120 0.002 0.000 0.307 426 V C 0.597 176.671 176.094 -0.033 0.000 1.051 426 V CA -0.069 62.203 62.300 -0.047 0.000 0.893 426 V CB 1.804 33.611 31.823 -0.027 0.000 0.999 426 V HN 1.128 nan 8.190 nan 0.000 0.426 427 G N 3.298 112.078 108.800 -0.034 0.000 2.690 427 G HA2 0.850 4.811 3.960 0.002 0.000 0.293 427 G HA3 0.850 4.811 3.960 0.002 0.000 0.293 427 G C -1.367 173.649 174.900 0.193 0.000 1.399 427 G CA -1.020 44.133 45.100 0.089 0.000 0.890 427 G HN 0.898 nan 8.290 nan 0.000 0.485 428 R N -1.475 119.305 120.500 0.468 0.000 2.626 428 R HA 0.771 5.113 4.340 0.002 0.000 0.274 428 R C -1.487 175.046 176.300 0.388 0.000 1.031 428 R CA -0.830 55.535 56.100 0.441 0.000 0.898 428 R CB 1.440 31.937 30.300 0.329 0.000 1.222 428 R HN 0.826 nan 8.270 nan 0.000 0.455 429 C N 2.889 122.295 119.300 0.177 0.000 2.891 429 C HA 0.606 5.067 4.460 0.002 0.000 0.342 429 C C -1.368 173.495 174.990 -0.213 0.000 1.126 429 C CA -0.764 58.131 59.018 -0.205 0.000 1.322 429 C CB 1.554 29.007 27.740 -0.477 0.000 1.763 429 C HN 0.930 nan 8.230 nan 0.000 0.491 430 L N 5.323 126.284 121.223 -0.438 0.000 2.275 430 L HA 0.592 4.933 4.340 0.002 0.000 0.288 430 L C 1.070 177.873 176.870 -0.111 0.000 1.046 430 L CA 0.600 55.296 54.840 -0.239 0.000 0.805 430 L CB 1.764 43.594 42.059 -0.381 0.000 1.193 430 L HN 0.942 nan 8.230 nan 0.000 0.426 431 T N 0.249 114.807 114.554 0.006 0.000 2.900 431 T HA 0.273 4.624 4.350 0.002 0.000 0.307 431 T C 0.035 174.752 174.700 0.028 0.000 1.065 431 T CA -0.616 61.518 62.100 0.056 0.000 1.105 431 T CB 0.541 69.469 68.868 0.101 0.000 0.979 431 T HN 0.674 nan 8.240 nan 0.000 0.544 432 D N 0.836 121.267 120.400 0.052 0.000 2.478 432 D HA 0.235 4.877 4.640 0.002 0.000 0.269 432 D C 1.327 177.662 176.300 0.058 0.000 1.232 432 D CA -0.756 53.272 54.000 0.047 0.000 1.059 432 D CB -0.098 40.738 40.800 0.059 0.000 1.104 432 D HN 0.390 nan 8.370 nan 0.000 0.566 433 S N -1.011 114.722 115.700 0.055 0.000 2.420 433 S HA -0.147 4.324 4.470 0.002 0.000 0.237 433 S C 0.853 175.488 174.600 0.060 0.000 1.023 433 S CA 1.208 59.438 58.200 0.050 0.000 0.991 433 S CB -0.309 62.917 63.200 0.044 0.000 0.792 433 S HN 0.509 nan 8.310 nan 0.000 0.488 434 D N 0.065 120.528 120.400 0.104 0.000 2.349 434 D HA 0.233 4.875 4.640 0.002 0.000 0.214 434 D C 1.291 177.553 176.300 -0.064 0.000 1.063 434 D CA 0.548 54.612 54.000 0.105 0.000 0.847 434 D CB 0.404 41.392 40.800 0.312 0.000 0.933 434 D HN 0.481 nan 8.370 nan 0.000 0.513 435 G N 1.152 109.933 108.800 -0.031 0.000 2.147 435 G HA2 -0.295 3.667 3.960 0.002 0.000 0.244 435 G HA3 -0.295 3.667 3.960 0.002 0.000 0.244 435 G C -0.143 174.670 174.900 -0.145 0.000 1.005 435 G CA -0.157 44.890 45.100 -0.088 0.000 0.713 435 G HN 0.275 nan 8.290 nan 0.000 0.515 436 Y N -0.097 120.230 120.300 0.046 0.000 2.299 436 Y HA 0.606 5.157 4.550 0.002 0.000 0.326 436 Y C 0.659 176.584 175.900 0.042 0.000 1.164 436 Y CA -0.266 57.839 58.100 0.009 0.000 1.234 436 Y CB 0.854 39.282 38.460 -0.052 0.000 1.219 436 Y HN 0.449 nan 8.280 nan 0.000 0.497 437 Y N -0.860 119.524 120.300 0.140 0.000 2.609 437 Y HA 0.834 5.385 4.550 0.002 0.000 0.342 437 Y C -0.972 174.923 175.900 -0.007 0.000 1.058 437 Y CA -1.452 56.640 58.100 -0.013 0.000 1.055 437 Y CB 1.780 40.236 38.460 -0.007 0.000 1.292 437 Y HN 0.487 nan 8.280 nan 0.000 0.476 438 S N 1.213 116.814 115.700 -0.166 0.000 2.543 438 S HA 0.801 5.273 4.470 0.002 0.000 0.274 438 S C -2.025 172.461 174.600 -0.189 0.000 1.149 438 S CA -0.702 57.422 58.200 -0.127 0.000 0.866 438 S CB 1.053 64.222 63.200 -0.053 0.000 1.111 438 S HN 0.675 nan 8.310 nan 0.000 0.457 439 F N 0.775 120.909 119.950 0.306 0.000 2.613 439 F HA 0.740 5.268 4.527 0.002 0.000 0.314 439 F C 0.285 176.185 175.800 0.168 0.000 1.075 439 F CA -0.781 57.370 58.000 0.251 0.000 0.945 439 F CB 2.125 41.266 39.000 0.234 0.000 1.310 439 F HN 0.705 nan 8.300 nan 0.000 0.467 440 R N 1.119 121.803 120.500 0.307 0.000 2.532 440 R HA 0.683 5.025 4.340 0.002 0.000 0.297 440 R C -1.184 175.221 176.300 0.176 0.000 0.984 440 R CA -0.038 56.171 56.100 0.182 0.000 0.884 440 R CB 2.117 32.467 30.300 0.083 0.000 1.182 440 R HN 0.916 nan 8.270 nan 0.000 0.442 441 T N 2.769 117.426 114.554 0.173 0.000 2.647 441 T HA 0.498 4.850 4.350 0.002 0.000 0.302 441 T C -1.478 173.281 174.700 0.098 0.000 1.389 441 T CA -0.535 61.675 62.100 0.182 0.000 1.037 441 T CB 0.722 69.709 68.868 0.198 0.000 1.755 441 T HN 0.519 nan 8.240 nan 0.000 0.467 442 I N -0.027 120.553 120.570 0.016 0.000 2.603 442 I HA 0.705 4.876 4.170 0.002 0.000 0.300 442 I C -0.302 175.702 176.117 -0.189 0.000 1.017 442 I CA -1.069 60.150 61.300 -0.135 0.000 1.098 442 I CB 1.552 39.385 38.000 -0.278 0.000 1.279 442 I HN 0.554 nan 8.210 nan 0.000 0.437 443 K N 5.577 125.837 120.400 -0.234 0.000 2.412 443 K HA 0.341 4.663 4.320 0.002 0.000 0.284 443 K C -2.264 174.099 176.600 -0.394 0.000 1.046 443 K CA -1.392 54.652 56.287 -0.406 0.000 0.999 443 K CB 0.483 32.671 32.500 -0.521 0.000 0.941 443 K HN 0.491 nan 8.250 nan 0.000 0.474 444 P HA 0.106 nan 4.420 nan 0.000 0.274 444 P C -0.335 176.804 177.300 -0.269 0.000 1.237 444 P CA -0.408 62.497 63.100 -0.324 0.000 0.793 444 P CB 0.954 32.465 31.700 -0.315 0.000 0.977 445 G N 0.872 109.568 108.800 -0.174 0.000 2.437 445 G HA2 0.552 4.513 3.960 0.002 0.000 0.319 445 G HA3 0.552 4.513 3.960 0.002 0.000 0.319 445 G C -2.725 172.208 174.900 0.055 0.000 1.158 445 G CA -1.694 43.373 45.100 -0.055 0.000 0.899 445 G HN 0.295 nan 8.290 nan 0.000 0.502 446 P HA 0.133 nan 4.420 nan 0.000 0.268 446 P C -1.335 176.206 177.300 0.402 0.000 1.208 446 P CA 0.083 63.349 63.100 0.276 0.000 0.777 446 P CB 0.403 32.248 31.700 0.243 0.000 0.875 447 Y N 3.283 123.736 120.300 0.256 0.000 2.346 447 Y HA 0.452 5.003 4.550 0.002 0.000 0.332 447 Y C -2.707 173.154 175.900 -0.065 0.000 0.985 447 Y CA -2.814 55.317 58.100 0.051 0.000 1.112 447 Y CB 1.845 40.387 38.460 0.137 0.000 1.170 447 Y HN 0.269 nan 8.280 nan 0.000 0.447 448 P HA 0.182 nan 4.420 nan 0.000 0.279 448 P C -1.239 175.568 177.300 -0.822 0.000 1.239 448 P CA 0.181 62.496 63.100 -1.308 0.000 0.789 448 P CB 0.773 31.282 31.700 -1.985 0.000 0.933 449 W N 2.371 123.253 121.300 -0.697 0.000 3.083 449 W HA 0.438 5.099 4.660 0.002 0.000 0.333 449 W C -1.012 175.357 176.519 -0.250 0.000 1.217 449 W CA -1.335 55.786 57.345 -0.373 0.000 1.170 449 W CB 0.553 29.954 29.460 -0.098 0.000 1.437 449 W HN 0.202 nan 8.180 nan 0.000 0.557 450 R N 2.994 123.364 120.500 -0.217 0.000 2.612 450 R HA 0.094 4.436 4.340 0.002 0.000 0.273 450 R C -0.183 175.856 176.300 -0.435 0.000 1.376 450 R CA 0.160 56.082 56.100 -0.298 0.000 1.171 450 R CB 0.070 30.289 30.300 -0.135 0.000 1.151 450 R HN 0.501 nan 8.270 nan 0.000 0.560 451 N N 0.954 119.215 118.700 -0.731 0.000 3.153 451 N HA 0.146 4.887 4.740 0.002 0.000 0.177 451 N C 0.465 175.726 175.510 -0.415 0.000 1.389 451 N CA 0.350 52.966 53.050 -0.724 0.000 1.117 451 N CB 0.179 37.828 38.487 -1.398 0.000 1.201 451 N HN 0.378 nan 8.380 nan 0.000 0.503 452 G N -0.260 108.294 108.800 -0.410 0.000 2.580 452 G HA2 0.338 4.299 3.960 0.002 0.000 0.278 452 G HA3 0.338 4.299 3.960 0.002 0.000 0.278 452 G C -1.829 172.929 174.900 -0.237 0.000 1.212 452 G CA -0.757 44.204 45.100 -0.232 0.000 0.939 452 G HN 0.309 nan 8.290 nan 0.000 0.513 453 P HA -0.019 nan 4.420 nan 0.000 0.223 453 P C 0.483 177.714 177.300 -0.116 0.000 1.151 453 P CA 1.043 64.069 63.100 -0.123 0.000 0.787 453 P CB 0.355 32.013 31.700 -0.070 0.000 0.788 454 N N -0.341 118.303 118.700 -0.093 0.000 2.664 454 N HA 0.089 4.831 4.740 0.002 0.000 0.287 454 N C -1.462 174.073 175.510 0.042 0.000 1.869 454 N CA -0.209 52.843 53.050 0.004 0.000 0.832 454 N CB -0.176 38.377 38.487 0.110 0.000 1.293 454 N HN -0.278 nan 8.380 nan 0.000 0.498 455 D N 0.278 120.561 120.400 -0.196 0.000 2.177 455 D HA 0.391 5.033 4.640 0.002 0.000 0.247 455 D C -0.737 175.489 176.300 -0.123 0.000 1.063 455 D CA 0.273 54.190 54.000 -0.138 0.000 0.867 455 D CB 0.706 41.212 40.800 -0.490 0.000 1.168 455 D HN 0.232 nan 8.370 nan 0.000 0.445 456 W N 1.851 123.277 121.300 0.211 0.000 3.042 456 W HA 0.311 4.973 4.660 0.002 0.000 0.337 456 W C 0.019 176.687 176.519 0.248 0.000 1.086 456 W CA -0.892 56.591 57.345 0.230 0.000 1.236 456 W CB 1.117 30.625 29.460 0.079 0.000 1.381 456 W HN -0.104 nan 8.180 nan 0.000 0.472 457 R N 2.910 123.643 120.500 0.387 0.000 2.438 457 R HA 0.315 4.657 4.340 0.002 0.000 0.287 457 R C -2.237 174.217 176.300 0.257 0.000 1.077 457 R CA -2.246 53.938 56.100 0.140 0.000 1.034 457 R CB -0.096 30.194 30.300 -0.017 0.000 0.993 457 R HN 0.099 nan 8.270 nan 0.000 0.459 458 P HA 0.026 nan 4.420 nan 0.000 0.270 458 P C -0.633 176.895 177.300 0.379 0.000 1.223 458 P CA -0.245 62.974 63.100 0.199 0.000 0.785 458 P CB 0.475 32.217 31.700 0.069 0.000 0.923 459 A N 2.585 125.573 122.820 0.280 0.000 2.546 459 A HA 0.328 4.649 4.320 0.002 0.000 0.243 459 A C 0.337 178.174 177.584 0.420 0.000 1.063 459 A CA 0.588 52.752 52.037 0.212 0.000 0.757 459 A CB -0.777 18.209 19.000 -0.024 0.000 0.991 459 A HN 0.784 nan 8.150 nan 0.000 0.503 460 H N -0.210 118.933 119.070 0.122 0.000 3.042 460 H HA 0.653 5.210 4.556 0.002 0.000 0.346 460 H C -1.889 173.306 175.328 -0.221 0.000 1.294 460 H CA -1.265 54.716 56.048 -0.112 0.000 1.141 460 H CB 0.853 30.431 29.762 -0.306 0.000 1.872 460 H HN 0.453 nan 8.280 nan 0.000 0.541 461 I N 2.326 122.648 120.570 -0.414 0.000 2.498 461 I HA 0.193 4.365 4.170 0.002 0.000 0.290 461 I C -0.149 175.671 176.117 -0.494 0.000 1.032 461 I CA -0.695 60.365 61.300 -0.400 0.000 1.073 461 I CB 1.876 39.754 38.000 -0.203 0.000 1.251 461 I HN 0.451 nan 8.210 nan 0.000 0.426 462 H N 5.718 124.395 119.070 -0.656 0.000 2.610 462 H HA 0.359 4.916 4.556 0.003 0.000 0.336 462 H C -1.166 173.636 175.328 -0.876 0.000 1.087 462 H CA 0.218 55.693 56.048 -0.956 0.000 1.405 462 H CB 1.323 29.822 29.762 -2.105 0.000 1.460 462 H HN 0.298 nan 8.280 nan 0.000 0.538 463 F N 0.185 119.826 119.950 -0.515 0.000 2.532 463 F HA 0.453 4.982 4.527 0.003 0.000 0.321 463 F C 0.553 176.325 175.800 -0.047 0.000 1.089 463 F CA -0.562 57.292 58.000 -0.243 0.000 0.926 463 F CB 2.421 41.352 39.000 -0.116 0.000 1.168 463 F HN 0.552 nan 8.300 nan 0.000 0.459 464 G N 3.317 112.247 108.800 0.216 0.000 2.643 464 G HA2 0.703 4.664 3.960 0.002 0.000 0.305 464 G HA3 0.703 4.664 3.960 0.002 0.000 0.305 464 G C -1.837 173.175 174.900 0.186 0.000 1.387 464 G CA -0.517 44.727 45.100 0.240 0.000 0.982 464 G HN 0.420 nan 8.290 nan 0.000 0.501 465 I N 1.523 122.189 120.570 0.160 0.000 2.499 465 I HA 0.274 4.445 4.170 0.002 0.000 0.288 465 I C 1.188 177.373 176.117 0.113 0.000 1.048 465 I CA -0.659 60.719 61.300 0.130 0.000 1.062 465 I CB 2.291 40.361 38.000 0.117 0.000 1.238 465 I HN 0.557 nan 8.210 nan 0.000 0.426 466 S N 3.846 119.622 115.700 0.126 0.000 2.348 466 S HA 0.423 4.894 4.470 0.002 0.000 0.219 466 S C 1.167 175.827 174.600 0.101 0.000 1.033 466 S CA 0.487 58.776 58.200 0.148 0.000 0.974 466 S CB -0.611 62.754 63.200 0.276 0.000 0.868 466 S HN 1.455 nan 8.310 nan 0.000 0.459 467 G N 2.090 110.953 108.800 0.104 0.000 2.741 467 G HA2 -0.155 3.807 3.960 0.002 0.000 0.222 467 G HA3 -0.155 3.807 3.960 0.002 0.000 0.222 467 G C -1.989 172.951 174.900 0.066 0.000 1.364 467 G CA -0.171 44.973 45.100 0.072 0.000 0.866 467 G HN 0.398 nan 8.290 nan 0.000 0.555 468 P HA 0.141 nan 4.420 nan 0.000 0.231 468 P C 0.767 178.074 177.300 0.013 0.000 1.168 468 P CA 1.834 64.984 63.100 0.083 0.000 0.779 468 P CB 0.136 31.959 31.700 0.204 0.000 0.844 469 S N -0.997 114.623 115.700 -0.133 0.000 2.671 469 S HA 0.381 4.852 4.470 0.002 0.000 0.277 469 S C 0.965 175.460 174.600 -0.174 0.000 1.165 469 S CA -0.726 57.363 58.200 -0.185 0.000 0.822 469 S CB 0.364 63.354 63.200 -0.350 0.000 1.150 469 S HN -0.006 nan 8.310 nan 0.000 0.479 470 I N -1.413 119.080 120.570 -0.128 0.000 2.830 470 I HA 0.230 4.401 4.170 0.002 0.000 0.263 470 I C 2.047 178.089 176.117 -0.126 0.000 1.230 470 I CA 1.036 62.287 61.300 -0.082 0.000 1.480 470 I CB -0.593 37.384 38.000 -0.039 0.000 1.095 470 I HN 0.661 nan 8.210 nan 0.000 0.455 471 A N 1.897 124.574 122.820 -0.238 0.000 1.969 471 A HA -0.136 4.186 4.320 0.002 0.000 0.218 471 A C 2.427 179.847 177.584 -0.272 0.000 1.169 471 A CA 2.087 53.960 52.037 -0.273 0.000 0.635 471 A CB -1.077 17.693 19.000 -0.382 0.000 0.810 471 A HN 0.640 nan 8.150 nan 0.000 0.445 472 T N -2.653 111.702 114.554 -0.331 0.000 3.065 472 T HA 0.139 4.491 4.350 0.002 0.000 0.252 472 T C 0.838 175.502 174.700 -0.060 0.000 1.099 472 T CA 0.462 62.451 62.100 -0.186 0.000 1.063 472 T CB -0.354 68.397 68.868 -0.195 0.000 0.948 472 T HN 0.304 nan 8.240 nan 0.000 0.506 473 K N 1.581 121.952 120.400 -0.049 0.000 2.524 473 K HA 0.308 4.630 4.320 0.002 0.000 0.279 473 K C -0.786 175.834 176.600 0.033 0.000 0.993 473 K CA -0.221 56.074 56.287 0.015 0.000 1.030 473 K CB 0.007 32.522 32.500 0.026 0.000 0.891 473 K HN 0.369 nan 8.250 nan 0.000 0.488 474 L N 4.982 126.247 121.223 0.070 0.000 2.472 474 L HA 0.568 4.909 4.340 0.002 0.000 0.260 474 L C -1.670 175.276 176.870 0.128 0.000 0.963 474 L CA -0.506 54.389 54.840 0.092 0.000 0.829 474 L CB 1.710 43.831 42.059 0.103 0.000 1.348 474 L HN 0.779 nan 8.230 nan 0.000 0.408 475 I N 3.254 123.905 120.570 0.135 0.000 2.465 475 I HA 0.657 4.828 4.170 0.002 0.000 0.291 475 I C -0.202 176.000 176.117 0.141 0.000 1.014 475 I CA -0.167 61.235 61.300 0.170 0.000 1.093 475 I CB 2.123 40.252 38.000 0.214 0.000 1.267 475 I HN 0.704 nan 8.210 nan 0.000 0.431 476 T N 4.385 119.012 114.554 0.122 0.000 2.645 476 T HA 0.494 4.846 4.350 0.002 0.000 0.300 476 T C -1.780 172.881 174.700 -0.064 0.000 1.210 476 T CA -0.458 61.678 62.100 0.060 0.000 1.034 476 T CB 1.865 70.791 68.868 0.097 0.000 1.537 476 T HN 0.595 nan 8.240 nan 0.000 0.492 477 Q N 0.935 120.609 119.800 -0.209 0.000 2.345 477 Q HA 0.571 4.912 4.340 0.002 0.000 0.275 477 Q C -1.485 174.014 176.000 -0.835 0.000 1.063 477 Q CA -0.676 54.808 55.803 -0.532 0.000 0.819 477 Q CB 3.030 31.381 28.738 -0.645 0.000 1.356 477 Q HN 0.622 nan 8.270 nan 0.000 0.418 478 L N 2.260 122.863 121.223 -1.033 0.000 2.309 478 L HA 0.566 4.908 4.340 0.002 0.000 0.282 478 L C -1.645 174.474 176.870 -1.251 0.000 1.036 478 L CA -0.487 53.544 54.840 -1.347 0.000 0.806 478 L CB 0.580 41.727 42.059 -1.519 0.000 1.220 478 L HN 0.607 nan 8.230 nan 0.000 0.429 479 Y N 3.125 123.078 120.300 -0.578 0.000 2.549 479 Y HA 0.516 5.067 4.550 0.003 0.000 0.339 479 Y C -0.674 174.872 175.900 -0.590 0.000 1.053 479 Y CA -0.767 57.101 58.100 -0.387 0.000 1.105 479 Y CB 1.478 39.839 38.460 -0.166 0.000 1.258 479 Y HN 0.339 nan 8.280 nan 0.000 0.478 480 F N 0.376 120.317 119.950 -0.014 0.000 2.420 480 F HA 0.264 4.792 4.527 0.002 0.000 0.342 480 F C 0.557 176.380 175.800 0.039 0.000 1.113 480 F CA -1.192 56.745 58.000 -0.105 0.000 1.059 480 F CB 0.986 39.826 39.000 -0.266 0.000 1.128 480 F HN 0.448 nan 8.300 nan 0.000 0.475 481 E N 1.892 122.240 120.200 0.247 0.000 2.765 481 E HA 0.154 4.505 4.350 0.002 0.000 0.256 481 E C 1.227 177.940 176.600 0.188 0.000 0.935 481 E CA 1.196 57.725 56.400 0.215 0.000 0.954 481 E CB 0.108 29.966 29.700 0.263 0.000 0.908 481 E HN 0.950 nan 8.360 nan 0.000 0.500 482 G N 4.118 112.990 108.800 0.119 0.000 2.205 482 G HA2 -0.299 3.663 3.960 0.002 0.000 0.261 482 G HA3 -0.299 3.663 3.960 0.002 0.000 0.261 482 G C 0.100 175.039 174.900 0.065 0.000 0.980 482 G CA 0.167 45.317 45.100 0.083 0.000 0.632 482 G HN 0.725 nan 8.290 nan 0.000 0.533 483 D N 1.601 122.050 120.400 0.081 0.000 2.451 483 D HA 0.212 4.853 4.640 0.002 0.000 0.254 483 D C 0.121 176.430 176.300 0.016 0.000 1.204 483 D CA -0.837 53.197 54.000 0.056 0.000 0.896 483 D CB 1.216 42.073 40.800 0.095 0.000 1.136 483 D HN 0.252 nan 8.370 nan 0.000 0.499 484 P HA -0.095 nan 4.420 nan 0.000 0.226 484 P C 1.715 179.000 177.300 -0.024 0.000 1.153 484 P CA 0.538 63.628 63.100 -0.016 0.000 0.777 484 P CB 0.367 32.053 31.700 -0.024 0.000 0.794 485 L N -1.059 120.153 121.223 -0.019 0.000 2.217 485 L HA -0.069 4.273 4.340 0.002 0.000 0.211 485 L C 2.646 179.487 176.870 -0.050 0.000 1.107 485 L CA 0.617 55.450 54.840 -0.011 0.000 0.783 485 L CB -0.699 41.378 42.059 0.029 0.000 0.919 485 L HN -0.141 nan 8.230 nan 0.000 0.442 486 I N 0.866 121.382 120.570 -0.091 0.000 2.074 486 I HA -0.277 3.895 4.170 0.002 0.000 0.238 486 I C -0.321 175.690 176.117 -0.176 0.000 1.037 486 I CA 1.807 62.987 61.300 -0.199 0.000 1.301 486 I CB -1.580 36.303 38.000 -0.195 0.000 1.016 486 I HN 0.258 nan 8.210 nan 0.000 0.400 487 P HA -0.100 nan 4.420 nan 0.000 0.234 487 P C 1.263 178.529 177.300 -0.058 0.000 1.167 487 P CA 1.456 64.507 63.100 -0.082 0.000 0.763 487 P CB -0.027 31.640 31.700 -0.055 0.000 0.835 488 M N -1.914 117.660 119.600 -0.044 0.000 2.382 488 M HA 0.102 4.583 4.480 0.002 0.000 0.247 488 M C 0.861 177.168 176.300 0.013 0.000 1.104 488 M CA -0.065 55.231 55.300 -0.007 0.000 1.030 488 M CB 0.098 32.708 32.600 0.017 0.000 1.424 488 M HN -0.118 nan 8.290 nan 0.000 0.486 489 C N 3.392 122.676 119.300 -0.026 0.000 2.566 489 C HA 0.214 4.676 4.460 0.002 0.000 0.393 489 C C -1.067 173.916 174.990 -0.011 0.000 1.309 489 C CA -1.523 57.492 59.018 -0.005 0.000 1.801 489 C CB 0.366 28.038 27.740 -0.115 0.000 2.493 489 C HN 0.256 nan 8.230 nan 0.000 0.575 490 P HA -0.098 nan 4.420 nan 0.000 0.216 490 P C 1.364 178.657 177.300 -0.012 0.000 1.150 490 P CA 1.575 64.725 63.100 0.084 0.000 0.837 490 P CB 0.068 31.879 31.700 0.186 0.000 0.786 491 I N -1.358 119.120 120.570 -0.153 0.000 2.202 491 I HA -0.188 3.983 4.170 0.002 0.000 0.242 491 I C 2.242 178.248 176.117 -0.185 0.000 1.091 491 I CA 1.177 62.273 61.300 -0.340 0.000 1.368 491 I CB -0.788 36.866 38.000 -0.577 0.000 1.058 491 I HN -0.195 nan 8.210 nan 0.000 0.410 492 V N 0.927 120.719 119.914 -0.204 0.000 2.255 492 V HA -0.312 3.810 4.120 0.002 0.000 0.247 492 V C 2.232 178.245 176.094 -0.135 0.000 1.051 492 V CA 1.909 64.079 62.300 -0.218 0.000 1.018 492 V CB -0.705 30.881 31.823 -0.396 0.000 0.641 492 V HN 0.384 nan 8.190 nan 0.000 0.445 493 K N 0.882 121.221 120.400 -0.101 0.000 2.519 493 K HA -0.104 4.217 4.320 0.002 0.000 0.196 493 K C 2.157 178.740 176.600 -0.028 0.000 1.041 493 K CA 1.216 57.468 56.287 -0.059 0.000 0.954 493 K CB -0.277 32.203 32.500 -0.033 0.000 0.774 493 K HN 0.683 nan 8.250 nan 0.000 0.480 494 S N 0.692 116.382 115.700 -0.017 0.000 2.442 494 S HA -0.084 4.387 4.470 0.002 0.000 0.236 494 S C 0.864 175.463 174.600 -0.002 0.000 1.007 494 S CA 0.455 58.673 58.200 0.031 0.000 0.965 494 S CB -0.393 62.851 63.200 0.073 0.000 0.773 494 S HN 0.158 nan 8.310 nan 0.000 0.504 495 I N 1.868 122.407 120.570 -0.052 0.000 2.337 495 I HA 0.330 4.501 4.170 0.002 0.000 0.291 495 I C 1.403 177.453 176.117 -0.110 0.000 1.046 495 I CA -0.299 60.937 61.300 -0.107 0.000 1.324 495 I CB 1.244 39.139 38.000 -0.176 0.000 1.409 495 I HN 0.203 nan 8.210 nan 0.000 0.494 496 A N 5.411 128.173 122.820 -0.096 0.000 1.897 496 A HA -0.135 4.186 4.320 0.002 0.000 0.215 496 A C 1.154 178.679 177.584 -0.098 0.000 1.181 496 A CA 0.903 52.897 52.037 -0.071 0.000 0.620 496 A CB -0.396 18.585 19.000 -0.032 0.000 0.821 496 A HN 0.811 nan 8.150 nan 0.000 0.443 497 N N 0.351 118.950 118.700 -0.168 0.000 2.408 497 N HA 0.227 4.968 4.740 0.002 0.000 0.257 497 N C -1.873 173.506 175.510 -0.218 0.000 1.064 497 N CA -1.767 51.178 53.050 -0.176 0.000 0.952 497 N CB 1.362 39.727 38.487 -0.203 0.000 1.093 497 N HN -0.006 nan 8.380 nan 0.000 0.490 498 P HA -0.169 nan 4.420 nan 0.000 0.218 498 P C 0.428 177.668 177.300 -0.101 0.000 1.148 498 P CA 1.296 64.337 63.100 -0.098 0.000 0.822 498 P CB 0.293 31.964 31.700 -0.049 0.000 0.784 499 E N -0.392 119.759 120.200 -0.081 0.000 2.150 499 E HA -0.092 4.259 4.350 0.002 0.000 0.193 499 E C 2.155 178.687 176.600 -0.113 0.000 0.985 499 E CA 1.161 57.562 56.400 0.001 0.000 0.814 499 E CB -0.489 29.320 29.700 0.183 0.000 0.752 499 E HN 0.175 nan 8.360 nan 0.000 0.466 500 A N 0.231 122.713 122.820 -0.564 0.000 1.968 500 A HA -0.087 4.234 4.320 0.002 0.000 0.217 500 A C 2.344 179.715 177.584 -0.356 0.000 1.169 500 A CA 0.742 52.237 52.037 -0.903 0.000 0.638 500 A CB -0.287 17.760 19.000 -1.589 0.000 0.812 500 A HN 0.129 nan 8.150 nan 0.000 0.446 501 V N 0.175 119.941 119.914 -0.247 0.000 2.407 501 V HA -0.253 3.869 4.120 0.002 0.000 0.248 501 V C 2.629 178.706 176.094 -0.030 0.000 1.055 501 V CA 1.899 64.126 62.300 -0.122 0.000 1.049 501 V CB -0.732 31.018 31.823 -0.123 0.000 0.662 501 V HN 0.529 nan 8.190 nan 0.000 0.455 502 Q N -0.186 119.602 119.800 -0.019 0.000 2.181 502 Q HA -0.235 4.106 4.340 0.002 0.000 0.205 502 Q C 2.223 178.265 176.000 0.069 0.000 0.980 502 Q CA 1.455 57.278 55.803 0.033 0.000 0.862 502 Q CB -0.353 28.408 28.738 0.039 0.000 0.905 502 Q HN 0.690 nan 8.270 nan 0.000 0.429 503 Q N -0.232 119.611 119.800 0.071 0.000 2.364 503 Q HA -0.005 4.337 4.340 0.002 0.000 0.207 503 Q C 1.712 177.796 176.000 0.140 0.000 0.970 503 Q CA 0.473 56.328 55.803 0.085 0.000 0.888 503 Q CB 0.190 28.993 28.738 0.109 0.000 0.951 503 Q HN 0.368 nan 8.270 nan 0.000 0.469 504 L N 0.074 121.402 121.223 0.176 0.000 2.567 504 L HA 0.179 4.520 4.340 0.002 0.000 0.225 504 L C 0.464 177.448 176.870 0.190 0.000 1.119 504 L CA -0.040 54.954 54.840 0.257 0.000 0.871 504 L CB 0.364 42.553 42.059 0.217 0.000 1.036 504 L HN 0.097 nan 8.230 nan 0.000 0.459 505 I N 1.012 121.686 120.570 0.174 0.000 2.297 505 I HA 0.242 4.413 4.170 0.002 0.000 0.291 505 I C 0.682 176.866 176.117 0.113 0.000 1.033 505 I CA -0.373 60.986 61.300 0.098 0.000 1.253 505 I CB 1.226 39.287 38.000 0.101 0.000 1.396 505 I HN -0.048 nan 8.210 nan 0.000 0.476 506 A N 8.091 130.900 122.820 -0.019 0.000 2.477 506 A HA 0.338 4.659 4.320 0.002 0.000 0.246 506 A C 0.051 177.779 177.584 0.239 0.000 1.078 506 A CA -0.322 51.774 52.037 0.098 0.000 0.770 506 A CB 0.229 19.127 19.000 -0.169 0.000 1.011 506 A HN 0.622 nan 8.150 nan 0.000 0.494 507 K N 2.184 122.739 120.400 0.258 0.000 2.159 507 K HA 0.340 4.661 4.320 0.002 0.000 0.266 507 K C -0.630 176.048 176.600 0.130 0.000 0.975 507 K CA -0.903 55.509 56.287 0.207 0.000 0.865 507 K CB 1.746 34.314 32.500 0.113 0.000 1.087 507 K HN 0.559 nan 8.250 nan 0.000 0.446 508 L N 2.344 123.551 121.223 -0.027 0.000 2.540 508 L HA -0.049 4.292 4.340 0.002 0.000 0.276 508 L C -0.233 176.504 176.870 -0.221 0.000 1.212 508 L CA 0.936 55.514 54.840 -0.437 0.000 0.893 508 L CB -0.105 41.794 42.059 -0.267 0.000 1.138 508 L HN 0.553 nan 8.230 nan 0.000 0.491 509 D N 5.011 125.259 120.400 -0.253 0.000 2.404 509 D HA 0.174 4.816 4.640 0.002 0.000 0.267 509 D C 0.821 177.061 176.300 -0.100 0.000 1.194 509 D CA -0.378 53.557 54.000 -0.108 0.000 0.910 509 D CB 0.692 41.464 40.800 -0.045 0.000 1.090 509 D HN 0.484 nan 8.370 nan 0.000 0.511 510 M N 1.329 120.878 119.600 -0.085 0.000 2.279 510 M HA -0.093 4.389 4.480 0.002 0.000 0.264 510 M C 1.210 177.485 176.300 -0.041 0.000 1.062 510 M CA 0.795 56.057 55.300 -0.063 0.000 1.099 510 M CB -0.615 31.955 32.600 -0.050 0.000 1.394 510 M HN 0.359 nan 8.290 nan 0.000 0.426 511 N N 0.496 119.175 118.700 -0.036 0.000 2.309 511 N HA -0.128 4.613 4.740 0.002 0.000 0.182 511 N C 1.133 176.626 175.510 -0.028 0.000 1.018 511 N CA 0.962 53.996 53.050 -0.028 0.000 0.876 511 N CB -0.355 38.118 38.487 -0.024 0.000 0.972 511 N HN 0.374 nan 8.380 nan 0.000 0.434 512 N N 0.210 118.893 118.700 -0.029 0.000 2.236 512 N HA 0.161 4.902 4.740 0.002 0.000 0.196 512 N C -0.326 175.177 175.510 -0.011 0.000 1.114 512 N CA -0.180 52.858 53.050 -0.021 0.000 0.859 512 N CB 0.341 38.819 38.487 -0.016 0.000 0.982 512 N HN 0.121 nan 8.380 nan 0.000 0.493 513 A N 0.234 123.043 122.820 -0.018 0.000 2.386 513 A HA 0.319 4.641 4.320 0.002 0.000 0.248 513 A C -0.187 177.394 177.584 -0.004 0.000 1.082 513 A CA -0.169 51.862 52.037 -0.010 0.000 0.789 513 A CB 0.134 19.120 19.000 -0.025 0.000 1.025 513 A HN 0.238 nan 8.150 nan 0.000 0.490 514 N N 2.064 120.767 118.700 0.004 0.000 2.527 514 N HA 0.388 5.129 4.740 0.002 0.000 0.236 514 N C -2.865 172.647 175.510 0.003 0.000 0.999 514 N CA -1.512 51.541 53.050 0.005 0.000 0.935 514 N CB 0.953 39.448 38.487 0.013 0.000 1.132 514 N HN 0.284 nan 8.380 nan 0.000 0.511 515 P HA -0.029 nan 4.420 nan 0.000 0.263 515 P C 0.501 177.801 177.300 0.000 0.000 1.175 515 P CA 0.242 63.341 63.100 -0.003 0.000 0.761 515 P CB 0.386 32.084 31.700 -0.004 0.000 0.794 516 M N -0.483 119.117 119.600 -0.001 0.000 2.762 516 M HA -0.266 4.216 4.480 0.002 0.000 0.190 516 M C 0.312 176.614 176.300 0.003 0.000 0.586 516 M CA 1.400 56.701 55.300 0.000 0.000 0.620 516 M CB -2.034 30.566 32.600 0.000 0.000 2.269 516 M HN 0.498 nan 8.290 nan 0.000 0.563 517 D N -0.359 120.044 120.400 0.005 0.000 3.093 517 D HA 0.258 4.899 4.640 0.002 0.000 0.206 517 D C 0.199 176.507 176.300 0.014 0.000 1.512 517 D CA 1.549 55.554 54.000 0.009 0.000 1.420 517 D CB 0.777 41.584 40.800 0.011 0.000 1.166 517 D HN 0.591 nan 8.370 nan 0.000 0.285 518 C N 0.648 119.959 119.300 0.018 0.000 3.170 518 C HA 0.787 5.248 4.460 0.002 0.000 0.319 518 C C -0.170 174.837 174.990 0.029 0.000 1.260 518 C CA -1.268 57.768 59.018 0.030 0.000 1.374 518 C CB 0.260 28.026 27.740 0.044 0.000 1.739 518 C HN 0.344 nan 8.230 nan 0.000 0.479 519 L N 1.863 123.110 121.223 0.041 0.000 2.469 519 L HA 0.814 5.155 4.340 0.002 0.000 0.253 519 L C 0.694 177.595 176.870 0.052 0.000 1.143 519 L CA -0.082 54.770 54.840 0.020 0.000 0.804 519 L CB 1.177 43.243 42.059 0.013 0.000 1.214 519 L HN 1.094 nan 8.230 nan 0.000 0.476 520 A N 0.091 122.897 122.820 -0.023 0.000 2.539 520 A HA 0.744 5.066 4.320 0.002 0.000 0.296 520 A C -1.922 175.584 177.584 -0.131 0.000 1.073 520 A CA -0.347 51.711 52.037 0.035 0.000 0.700 520 A CB 1.268 20.286 19.000 0.029 0.000 1.296 520 A HN 0.489 nan 8.150 nan 0.000 0.405 521 Y N -0.050 120.329 120.300 0.132 0.000 2.425 521 Y HA 0.670 5.222 4.550 0.002 0.000 0.344 521 Y C 0.244 176.218 175.900 0.123 0.000 0.969 521 Y CA -0.465 57.717 58.100 0.136 0.000 1.052 521 Y CB 2.217 40.784 38.460 0.180 0.000 1.215 521 Y HN 0.783 nan 8.280 nan 0.000 0.451 522 R N 2.787 123.430 120.500 0.237 0.000 2.294 522 R HA 0.563 4.904 4.340 0.002 0.000 0.319 522 R C -2.219 174.240 176.300 0.266 0.000 0.984 522 R CA -0.498 55.715 56.100 0.187 0.000 0.861 522 R CB 0.425 30.790 30.300 0.108 0.000 1.104 522 R HN 0.548 nan 8.270 nan 0.000 0.451 523 F N 4.269 124.257 119.950 0.064 0.000 2.659 523 F HA 0.408 4.936 4.527 0.002 0.000 0.342 523 F C -1.384 174.458 175.800 0.070 0.000 1.168 523 F CA -0.945 57.063 58.000 0.014 0.000 1.003 523 F CB 1.313 40.258 39.000 -0.093 0.000 1.267 523 F HN 0.551 nan 8.300 nan 0.000 0.463 524 D N 6.444 126.632 120.400 -0.354 0.000 2.163 524 D HA 0.509 5.150 4.640 0.002 0.000 0.248 524 D C -0.338 175.610 176.300 -0.586 0.000 1.035 524 D CA 0.090 53.909 54.000 -0.301 0.000 0.872 524 D CB 2.503 43.210 40.800 -0.154 0.000 1.183 524 D HN 0.408 nan 8.370 nan 0.000 0.445 525 I N 1.050 121.395 120.570 -0.376 0.000 2.433 525 I HA 0.266 4.438 4.170 0.002 0.000 0.292 525 I C -0.515 175.506 176.117 -0.161 0.000 1.001 525 I CA -0.951 60.144 61.300 -0.342 0.000 1.119 525 I CB 2.153 40.000 38.000 -0.256 0.000 1.289 525 I HN -0.076 nan 8.210 nan 0.000 0.438 526 V N 6.866 126.708 119.914 -0.119 0.000 2.384 526 V HA 0.457 4.579 4.120 0.002 0.000 0.287 526 V C 0.107 176.193 176.094 -0.012 0.000 1.020 526 V CA -0.547 61.717 62.300 -0.061 0.000 0.850 526 V CB 1.404 33.186 31.823 -0.068 0.000 0.987 526 V HN 0.491 nan 8.190 nan 0.000 0.436 527 L N 3.860 125.090 121.223 0.012 0.000 2.387 527 L HA 0.610 4.952 4.340 0.002 0.000 0.266 527 L C 0.715 177.624 176.870 0.066 0.000 1.059 527 L CA -1.012 53.858 54.840 0.050 0.000 0.801 527 L CB 1.075 43.171 42.059 0.060 0.000 1.223 527 L HN 0.547 nan 8.230 nan 0.000 0.456 528 R N 0.363 120.922 120.500 0.097 0.000 2.638 528 R HA 0.097 4.438 4.340 0.002 0.000 0.268 528 R C 0.274 176.698 176.300 0.206 0.000 1.006 528 R CA -0.034 56.146 56.100 0.133 0.000 1.088 528 R CB -0.019 30.386 30.300 0.175 0.000 0.950 528 R HN 0.798 nan 8.270 nan 0.000 0.419 529 G N 1.671 110.529 108.800 0.096 0.000 2.380 529 G HA2 -0.022 3.940 3.960 0.002 0.000 0.242 529 G HA3 -0.022 3.940 3.960 0.002 0.000 0.242 529 G C -0.589 174.472 174.900 0.268 0.000 1.298 529 G CA -0.317 44.854 45.100 0.118 0.000 0.878 529 G HN 0.554 nan 8.290 nan 0.000 0.542 530 Q N 0.859 120.797 119.800 0.230 0.000 2.293 530 Q HA 0.550 4.891 4.340 0.002 0.000 0.261 530 Q C 0.168 176.063 176.000 -0.174 0.000 0.960 530 Q CA -0.879 54.794 55.803 -0.217 0.000 0.882 530 Q CB 1.045 29.677 28.738 -0.177 0.000 1.275 530 Q HN 0.779 nan 8.270 nan 0.000 0.445 531 R N 0.032 120.349 120.500 -0.305 0.000 2.836 531 R HA 0.737 5.078 4.340 0.002 0.000 0.269 531 R C -1.281 174.840 176.300 -0.298 0.000 1.010 531 R CA -0.889 55.037 56.100 -0.290 0.000 0.930 531 R CB 0.743 30.908 30.300 -0.224 0.000 1.218 531 R HN 0.386 nan 8.270 nan 0.000 0.473 532 K N 0.584 120.832 120.400 -0.253 0.000 2.185 532 K HA 0.283 4.604 4.320 0.002 0.000 0.271 532 K C 0.267 176.706 176.600 -0.268 0.000 1.013 532 K CA -0.033 56.125 56.287 -0.215 0.000 0.943 532 K CB 0.346 32.751 32.500 -0.158 0.000 0.998 532 K HN 0.759 nan 8.250 nan 0.000 0.468 533 T N -0.114 114.311 114.554 -0.216 0.000 2.898 533 T HA 0.477 4.828 4.350 0.002 0.000 0.301 533 T C 0.056 174.642 174.700 -0.189 0.000 1.049 533 T CA 0.119 62.083 62.100 -0.226 0.000 1.095 533 T CB 0.093 68.893 68.868 -0.113 0.000 0.976 533 T HN 1.068 nan 8.240 nan 0.000 0.539 534 H N -1.223 117.827 119.070 -0.034 0.000 2.974 534 H HA 0.442 4.999 4.556 0.002 0.000 0.366 534 H C -0.420 174.949 175.328 0.068 0.000 1.155 534 H CA -2.633 53.359 56.048 -0.094 0.000 1.186 534 H CB -0.268 29.453 29.762 -0.068 0.000 1.799 534 H HN 0.586 nan 8.280 nan 0.000 0.541 535 F N -0.690 119.358 119.950 0.163 0.000 3.019 535 F HA -0.268 4.260 4.527 0.002 0.000 0.259 535 F C 0.577 176.427 175.800 0.082 0.000 0.976 535 F CA 1.251 59.298 58.000 0.079 0.000 0.876 535 F CB -1.535 37.477 39.000 0.021 0.000 0.784 535 F HN 0.690 nan 8.300 nan 0.000 0.786 536 E N 0.000 120.303 120.200 0.172 0.000 2.725 536 E HA 0.000 4.351 4.350 0.002 0.000 0.291 536 E CA 0.000 56.471 56.400 0.119 0.000 0.976 536 E CB 0.000 29.740 29.700 0.067 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440