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 1ykm_1_L DATA FIRST_RESID 301 DATA SEQUENCE PAQDNSRFVI RDRNWHPKAL TPDYKTSIAR SPRQALVSIP QSISETTGPN DATA SEQUENCE FSHLGFGAHD HDLLLNFNNG GLPIGERIIV AGRVVDQYGK PVPNTLVEMW DATA SEQUENCE QANAGGRERH KNDRYLAPLD PNFGGVGRXL 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 -0.002 0.000 0.800 301 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 302 A N -0.257 122.563 122.820 -0.000 0.000 2.331 302 A HA 0.677 4.997 4.320 0.001 0.000 0.283 302 A C 0.069 177.657 177.584 0.008 0.000 1.142 302 A CA 0.513 52.553 52.037 0.005 0.000 0.812 302 A CB 0.094 19.097 19.000 0.005 0.000 1.074 302 A HN 0.743 nan 8.150 nan 0.000 0.497 303 Q N 0.729 120.535 119.800 0.009 0.000 2.351 303 Q HA 0.571 4.912 4.340 0.001 0.000 0.273 303 Q C -0.942 175.064 176.000 0.011 0.000 1.077 303 Q CA -0.413 55.393 55.803 0.006 0.000 0.843 303 Q CB 1.086 29.823 28.738 -0.002 0.000 1.367 303 Q HN 0.845 nan 8.270 nan 0.000 0.449 304 D N -0.109 120.294 120.400 0.005 0.000 2.479 304 D HA 0.265 4.906 4.640 0.001 0.000 0.218 304 D C 0.061 176.349 176.300 -0.020 0.000 1.131 304 D CA 0.018 54.021 54.000 0.004 0.000 0.916 304 D CB 0.177 40.983 40.800 0.009 0.000 1.022 304 D HN 0.634 nan 8.370 nan 0.000 0.515 305 N N 0.489 119.168 118.700 -0.035 0.000 2.145 305 N HA 0.112 4.853 4.740 0.001 0.000 0.219 305 N C -0.570 174.870 175.510 -0.118 0.000 1.266 305 N CA -0.430 52.580 53.050 -0.068 0.000 0.902 305 N CB 0.783 39.235 38.487 -0.058 0.000 1.078 305 N HN 0.004 nan 8.380 nan 0.000 0.513 306 S N 0.203 115.823 115.700 -0.133 0.000 2.578 306 S HA 0.618 5.089 4.470 0.001 0.000 0.301 306 S C -0.753 173.656 174.600 -0.318 0.000 1.091 306 S CA -0.788 57.244 58.200 -0.280 0.000 1.032 306 S CB 1.671 64.646 63.200 -0.375 0.000 1.064 306 S HN 0.075 nan 8.310 nan 0.000 0.508 307 R N 0.963 121.184 120.500 -0.465 0.000 2.628 307 R HA 0.523 4.864 4.340 0.001 0.000 0.288 307 R C -1.721 174.268 176.300 -0.518 0.000 0.980 307 R CA -0.483 55.422 56.100 -0.325 0.000 0.891 307 R CB 1.113 31.294 30.300 -0.198 0.000 1.188 307 R HN 0.546 nan 8.270 nan 0.000 0.450 308 F N 0.690 120.654 119.950 0.024 0.000 2.469 308 F HA 0.356 4.883 4.527 0.001 0.000 0.332 308 F C 0.742 176.568 175.800 0.043 0.000 1.103 308 F CA -1.040 56.987 58.000 0.044 0.000 0.979 308 F CB 1.488 40.511 39.000 0.039 0.000 1.137 308 F HN 0.012 nan 8.300 nan 0.000 0.463 309 V N 4.764 124.802 119.914 0.207 0.000 2.694 309 V HA -0.074 4.047 4.120 0.001 0.000 0.306 309 V C 0.580 176.743 176.094 0.115 0.000 1.054 309 V CA -0.297 62.072 62.300 0.114 0.000 1.161 309 V CB -0.138 31.704 31.823 0.032 0.000 0.916 309 V HN 0.342 nan 8.190 nan 0.000 0.490 310 I N 5.104 125.723 120.570 0.081 0.000 2.710 310 I HA 0.107 4.277 4.170 0.001 0.000 0.286 310 I C 1.062 177.220 176.117 0.068 0.000 1.181 310 I CA 0.333 61.677 61.300 0.074 0.000 1.430 310 I CB -0.301 37.734 38.000 0.059 0.000 1.367 310 I HN 0.620 nan 8.210 nan 0.000 0.577 311 R N 3.468 124.016 120.500 0.079 0.000 2.537 311 R HA 0.008 4.348 4.340 0.001 0.000 0.280 311 R C -0.138 176.240 176.300 0.129 0.000 1.058 311 R CA -0.308 55.860 56.100 0.114 0.000 1.057 311 R CB 0.347 30.690 30.300 0.073 0.000 0.973 311 R HN 0.469 nan 8.270 nan 0.000 0.438 312 D N 2.781 123.290 120.400 0.182 0.000 2.393 312 D HA 0.044 4.685 4.640 0.001 0.000 0.232 312 D C 0.419 176.895 176.300 0.293 0.000 1.192 312 D CA -0.062 54.043 54.000 0.175 0.000 0.882 312 D CB 0.590 41.453 40.800 0.106 0.000 1.038 312 D HN 0.348 nan 8.370 nan 0.000 0.499 313 R N 2.704 123.325 120.500 0.201 0.000 2.319 313 R HA 0.109 4.450 4.340 0.001 0.000 0.204 313 R C 0.719 177.127 176.300 0.181 0.000 0.954 313 R CA 0.038 56.251 56.100 0.189 0.000 1.066 313 R CB 0.334 30.695 30.300 0.101 0.000 0.991 313 R HN 0.315 nan 8.270 nan 0.000 0.486 314 N N -0.678 118.141 118.700 0.198 0.000 2.322 314 N HA -0.071 4.670 4.740 0.001 0.000 0.181 314 N C 0.805 176.442 175.510 0.212 0.000 1.088 314 N CA 0.310 53.459 53.050 0.166 0.000 0.885 314 N CB 0.301 38.871 38.487 0.138 0.000 1.013 314 N HN 0.383 nan 8.380 nan 0.000 0.472 315 W N 1.665 122.993 121.300 0.045 0.000 2.526 315 W HA 0.041 4.700 4.660 -0.001 0.000 0.294 315 W C 0.419 176.921 176.519 -0.028 0.000 1.181 315 W CA 0.639 57.974 57.345 -0.018 0.000 1.373 315 W CB -0.122 29.295 29.460 -0.072 0.000 1.112 315 W HN -0.025 nan 8.180 nan 0.000 0.545 316 H N 1.539 120.715 119.070 0.178 0.000 2.679 316 H HA 0.096 4.653 4.556 0.002 0.000 0.369 316 H C -1.758 173.579 175.328 0.015 0.000 1.178 316 H CA -0.658 55.433 56.048 0.071 0.000 1.419 316 H CB 0.216 30.050 29.762 0.120 0.000 1.458 316 H HN -0.125 nan 8.280 nan 0.000 0.605 317 P HA 0.022 nan 4.420 nan 0.000 0.271 317 P C 0.025 177.383 177.300 0.096 0.000 1.218 317 P CA -0.329 62.818 63.100 0.079 0.000 0.780 317 P CB 1.182 32.925 31.700 0.071 0.000 0.901 318 K N 1.287 121.731 120.400 0.073 0.000 2.180 318 K HA 0.244 4.565 4.320 0.001 0.000 0.251 318 K C 1.514 178.154 176.600 0.066 0.000 1.014 318 K CA -0.207 56.119 56.287 0.066 0.000 0.913 318 K CB 0.351 32.883 32.500 0.052 0.000 1.008 318 K HN 0.445 nan 8.250 nan 0.000 0.490 319 A N 1.355 124.206 122.820 0.051 0.000 1.873 319 A HA -0.092 4.229 4.320 0.001 0.000 0.215 319 A C 0.828 178.434 177.584 0.038 0.000 1.186 319 A CA 0.974 53.037 52.037 0.043 0.000 0.616 319 A CB -0.139 18.878 19.000 0.028 0.000 0.823 319 A HN 0.427 nan 8.150 nan 0.000 0.442 320 L N 1.975 123.217 121.223 0.032 0.000 2.259 320 L HA 0.437 4.777 4.340 0.001 0.000 0.288 320 L C -0.171 176.723 176.870 0.039 0.000 1.051 320 L CA 0.547 55.402 54.840 0.024 0.000 0.824 320 L CB 0.801 42.868 42.059 0.014 0.000 1.206 320 L HN 0.238 nan 8.230 nan 0.000 0.429 321 T N 2.347 116.934 114.554 0.055 0.000 3.141 321 T HA 0.402 4.753 4.350 0.001 0.000 0.377 321 T C -1.958 172.791 174.700 0.082 0.000 1.258 321 T CA -1.578 60.570 62.100 0.079 0.000 1.263 321 T CB 1.014 69.956 68.868 0.123 0.000 1.066 321 T HN 0.331 nan 8.240 nan 0.000 0.546 322 P HA -0.185 nan 4.420 nan 0.000 0.219 322 P C 1.162 178.492 177.300 0.050 0.000 1.153 322 P CA 1.241 64.360 63.100 0.032 0.000 0.865 322 P CB 0.115 31.826 31.700 0.018 0.000 0.788 323 D N -2.696 117.748 120.400 0.073 0.000 2.218 323 D HA -0.151 4.490 4.640 0.001 0.000 0.204 323 D C 0.586 176.982 176.300 0.160 0.000 0.976 323 D CA 0.934 54.981 54.000 0.078 0.000 0.853 323 D CB -0.492 40.346 40.800 0.062 0.000 0.939 323 D HN 0.236 nan 8.370 nan 0.000 0.481 324 Y N 2.406 122.740 120.300 0.057 0.000 2.751 324 Y HA 0.178 4.728 4.550 0.001 0.000 0.333 324 Y C 1.075 177.023 175.900 0.081 0.000 1.122 324 Y CA -1.164 57.013 58.100 0.128 0.000 1.367 324 Y CB -0.276 38.276 38.460 0.153 0.000 1.242 324 Y HN -0.253 nan 8.280 nan 0.000 0.505 325 K N 1.419 121.880 120.400 0.101 0.000 2.107 325 K HA -0.199 4.122 4.320 0.001 0.000 0.211 325 K C 1.490 178.016 176.600 -0.124 0.000 1.049 325 K CA 2.272 58.541 56.287 -0.030 0.000 0.927 325 K CB -0.027 32.453 32.500 -0.032 0.000 0.714 325 K HN 0.536 nan 8.250 nan 0.000 0.452 326 T N 0.624 115.039 114.554 -0.232 0.000 2.962 326 T HA -0.105 4.246 4.350 0.001 0.000 0.270 326 T C 1.980 176.487 174.700 -0.321 0.000 1.088 326 T CA 1.433 63.376 62.100 -0.261 0.000 1.127 326 T CB -0.192 68.537 68.868 -0.232 0.000 0.883 326 T HN 0.385 nan 8.240 nan 0.000 0.493 327 S N 1.106 116.535 115.700 -0.452 0.000 2.481 327 S HA 0.056 4.527 4.470 0.001 0.000 0.231 327 S C 1.954 176.479 174.600 -0.124 0.000 0.996 327 S CA 0.209 58.244 58.200 -0.274 0.000 0.942 327 S CB -0.755 62.309 63.200 -0.226 0.000 0.768 327 S HN 0.518 nan 8.310 nan 0.000 0.520 328 I N 1.738 122.246 120.570 -0.104 0.000 2.252 328 I HA -0.082 4.088 4.170 0.001 0.000 0.245 328 I C 2.836 178.926 176.117 -0.046 0.000 1.102 328 I CA 1.390 62.656 61.300 -0.056 0.000 1.385 328 I CB -0.427 37.547 38.000 -0.043 0.000 1.064 328 I HN 0.467 nan 8.210 nan 0.000 0.414 329 A N 0.148 122.936 122.820 -0.053 0.000 2.238 329 A HA 0.125 4.445 4.320 0.001 0.000 0.210 329 A C 1.728 179.290 177.584 -0.037 0.000 1.179 329 A CA 0.182 52.196 52.037 -0.038 0.000 0.827 329 A CB -0.122 18.858 19.000 -0.034 0.000 0.856 329 A HN 0.296 nan 8.150 nan 0.000 0.488 330 R N 0.659 121.129 120.500 -0.051 0.000 2.696 330 R HA 0.193 4.533 4.340 0.001 0.000 0.355 330 R C -0.702 175.580 176.300 -0.029 0.000 1.138 330 R CA 0.349 56.425 56.100 -0.041 0.000 1.059 330 R CB 0.418 30.687 30.300 -0.052 0.000 1.380 330 R HN 0.448 nan 8.270 nan 0.000 0.578 331 S N -0.216 115.470 115.700 -0.023 0.000 2.532 331 S HA 0.554 5.025 4.470 0.001 0.000 0.299 331 S C -2.684 171.914 174.600 -0.004 0.000 1.105 331 S CA -1.766 56.428 58.200 -0.009 0.000 1.018 331 S CB 2.244 65.439 63.200 -0.009 0.000 1.021 331 S HN -0.118 nan 8.310 nan 0.000 0.483 332 P HA 0.365 nan 4.420 nan 0.000 0.271 332 P C 0.463 177.766 177.300 0.005 0.000 1.220 332 P CA -0.589 62.514 63.100 0.004 0.000 0.768 332 P CB 0.522 32.226 31.700 0.006 0.000 0.848 333 R N 0.915 121.417 120.500 0.004 0.000 2.210 333 R HA 0.082 4.423 4.340 0.001 0.000 0.203 333 R C 0.625 176.929 176.300 0.007 0.000 1.010 333 R CA 0.716 56.818 56.100 0.005 0.000 1.008 333 R CB 0.051 30.353 30.300 0.003 0.000 0.923 333 R HN 0.590 nan 8.270 nan 0.000 0.469 334 Q N 0.066 119.870 119.800 0.007 0.000 2.221 334 Q HA 0.441 4.781 4.340 0.001 0.000 0.242 334 Q C -0.383 175.623 176.000 0.010 0.000 0.940 334 Q CA -0.414 55.394 55.803 0.008 0.000 0.896 334 Q CB 1.443 30.185 28.738 0.007 0.000 1.226 334 Q HN 0.049 nan 8.270 nan 0.000 0.463 335 A N 1.870 124.697 122.820 0.012 0.000 2.407 335 A HA 0.345 4.666 4.320 0.001 0.000 0.248 335 A C 0.002 177.594 177.584 0.013 0.000 1.082 335 A CA -0.401 51.644 52.037 0.014 0.000 0.785 335 A CB 0.092 19.101 19.000 0.015 0.000 1.020 335 A HN 0.665 nan 8.150 nan 0.000 0.489 336 L N 1.942 123.174 121.223 0.015 0.000 2.416 336 L HA 0.196 4.537 4.340 0.001 0.000 0.272 336 L C -0.201 176.678 176.870 0.015 0.000 1.161 336 L CA -0.477 54.371 54.840 0.014 0.000 0.845 336 L CB 0.730 42.797 42.059 0.014 0.000 1.119 336 L HN 0.408 nan 8.230 nan 0.000 0.464 337 V N 2.585 122.508 119.914 0.014 0.000 2.432 337 V HA 0.097 4.218 4.120 0.001 0.000 0.271 337 V C 0.443 176.548 176.094 0.017 0.000 1.046 337 V CA -0.252 62.057 62.300 0.015 0.000 0.945 337 V CB 1.265 33.097 31.823 0.014 0.000 0.992 337 V HN 0.779 nan 8.190 nan 0.000 0.471 338 S N 6.647 122.358 115.700 0.020 0.000 2.474 338 S HA 0.586 5.057 4.470 0.001 0.000 0.276 338 S C -0.114 174.501 174.600 0.024 0.000 1.227 338 S CA -0.343 57.871 58.200 0.023 0.000 1.050 338 S CB 0.178 63.393 63.200 0.026 0.000 0.939 338 S HN 0.645 nan 8.310 nan 0.000 0.490 339 I N 1.284 121.869 120.570 0.026 0.000 2.740 339 I HA 0.718 4.888 4.170 0.001 0.000 0.303 339 I C -2.333 173.804 176.117 0.033 0.000 1.044 339 I CA -2.523 58.793 61.300 0.027 0.000 1.064 339 I CB 1.193 39.207 38.000 0.024 0.000 1.249 339 I HN 0.319 nan 8.210 nan 0.000 0.433 340 P HA 0.249 nan 4.420 nan 0.000 0.276 340 P C -1.219 176.107 177.300 0.044 0.000 1.252 340 P CA -0.393 62.730 63.100 0.039 0.000 0.802 340 P CB 0.757 32.478 31.700 0.035 0.000 1.035 341 Q N 0.417 120.250 119.800 0.054 0.000 2.304 341 Q HA 0.360 4.701 4.340 0.001 0.000 0.260 341 Q C 0.474 176.507 176.000 0.054 0.000 0.965 341 Q CA -0.048 55.795 55.803 0.068 0.000 0.898 341 Q CB 0.785 29.582 28.738 0.099 0.000 1.196 341 Q HN 0.603 nan 8.270 nan 0.000 0.402 342 S N 1.172 116.904 115.700 0.054 0.000 2.851 342 S HA 0.396 4.867 4.470 0.001 0.000 0.317 342 S C 0.650 175.279 174.600 0.048 0.000 1.144 342 S CA -0.877 57.348 58.200 0.041 0.000 0.862 342 S CB 0.337 63.556 63.200 0.031 0.000 1.259 342 S HN 0.717 nan 8.310 nan 0.000 0.564 343 I N 1.201 121.792 120.570 0.036 0.000 2.454 343 I HA -0.127 4.044 4.170 0.001 0.000 0.254 343 I C 1.970 178.109 176.117 0.037 0.000 1.156 343 I CA 1.315 62.637 61.300 0.036 0.000 1.433 343 I CB -0.261 37.752 38.000 0.023 0.000 1.082 343 I HN 0.701 nan 8.210 nan 0.000 0.432 344 S N 0.351 116.070 115.700 0.031 0.000 2.402 344 S HA -0.143 4.328 4.470 0.001 0.000 0.229 344 S C 1.658 176.274 174.600 0.027 0.000 1.021 344 S CA 1.340 59.555 58.200 0.025 0.000 0.974 344 S CB -0.112 63.099 63.200 0.020 0.000 0.800 344 S HN 0.509 nan 8.310 nan 0.000 0.484 345 E N 0.328 120.553 120.200 0.041 0.000 2.251 345 E HA 0.021 4.372 4.350 0.001 0.000 0.194 345 E C 2.180 178.821 176.600 0.068 0.000 0.964 345 E CA 1.050 57.475 56.400 0.041 0.000 0.868 345 E CB -0.169 29.562 29.700 0.051 0.000 0.828 345 E HN 0.588 nan 8.360 nan 0.000 0.481 346 T N -1.515 113.121 114.554 0.137 0.000 3.113 346 T HA 0.027 4.378 4.350 0.001 0.000 0.256 346 T C 1.025 175.866 174.700 0.234 0.000 1.131 346 T CA 0.452 62.724 62.100 0.288 0.000 1.074 346 T CB -0.436 68.592 68.868 0.265 0.000 0.944 346 T HN 0.137 nan 8.240 nan 0.000 0.516 347 T N -1.335 113.283 114.554 0.106 0.000 2.952 347 T HA 0.758 5.108 4.350 0.001 0.000 0.286 347 T C 0.071 174.785 174.700 0.024 0.000 1.024 347 T CA -0.447 61.694 62.100 0.068 0.000 1.029 347 T CB 1.839 70.731 68.868 0.039 0.000 1.094 347 T HN 0.520 nan 8.240 nan 0.000 0.515 348 G N 0.666 109.469 108.800 0.006 0.000 2.576 348 G HA2 0.635 4.596 3.960 0.001 0.000 0.290 348 G HA3 0.635 4.596 3.960 0.001 0.000 0.290 348 G C -3.103 171.756 174.900 -0.069 0.000 1.442 348 G CA -1.197 43.889 45.100 -0.023 0.000 0.792 348 G HN 0.793 nan 8.290 nan 0.000 0.491 349 P HA 0.219 nan 4.420 nan 0.000 0.271 349 P C -1.054 175.986 177.300 -0.434 0.000 1.218 349 P CA -0.425 62.463 63.100 -0.354 0.000 0.780 349 P CB 1.287 32.663 31.700 -0.540 0.000 0.901 350 N N 1.957 120.384 118.700 -0.455 0.000 2.407 350 N HA 0.192 4.933 4.740 0.001 0.000 0.277 350 N C -0.732 174.559 175.510 -0.366 0.000 0.995 350 N CA -0.442 52.445 53.050 -0.271 0.000 0.903 350 N CB 0.641 39.063 38.487 -0.109 0.000 1.218 350 N HN 0.197 nan 8.380 nan 0.000 0.487 351 F N 1.609 121.597 119.950 0.064 0.000 2.713 351 F HA 0.218 4.745 4.527 0.001 0.000 0.294 351 F C 1.986 177.844 175.800 0.098 0.000 1.152 351 F CA -0.339 57.710 58.000 0.081 0.000 1.385 351 F CB 0.394 39.481 39.000 0.145 0.000 0.981 351 F HN 0.418 nan 8.300 nan 0.000 0.514 352 S N -0.894 114.861 115.700 0.093 0.000 2.399 352 S HA -0.208 4.263 4.470 0.001 0.000 0.231 352 S C 1.238 175.768 174.600 -0.117 0.000 1.022 352 S CA 1.324 59.500 58.200 -0.039 0.000 0.983 352 S CB -0.432 62.603 63.200 -0.276 0.000 0.803 352 S HN 0.576 nan 8.310 nan 0.000 0.480 353 H N -0.474 118.657 119.070 0.102 0.000 2.517 353 H HA 0.352 4.909 4.556 0.001 0.000 0.282 353 H C -0.168 175.148 175.328 -0.021 0.000 1.023 353 H CA -0.522 55.553 56.048 0.044 0.000 1.169 353 H CB 0.132 29.906 29.762 0.019 0.000 1.454 353 H HN 0.140 nan 8.280 nan 0.000 0.556 354 L N 1.363 122.572 121.223 -0.023 0.000 2.380 354 L HA 0.279 4.620 4.340 0.001 0.000 0.273 354 L C 0.933 177.505 176.870 -0.497 0.000 1.138 354 L CA -0.140 54.529 54.840 -0.284 0.000 0.832 354 L CB 0.795 42.585 42.059 -0.449 0.000 1.124 354 L HN 0.168 nan 8.230 nan 0.000 0.454 355 G N 5.126 113.735 108.800 -0.317 0.000 2.741 355 G HA2 0.212 4.173 3.960 0.001 0.000 0.301 355 G HA3 0.212 4.173 3.960 0.001 0.000 0.301 355 G C -0.417 174.360 174.900 -0.206 0.000 0.834 355 G CA -0.380 44.606 45.100 -0.189 0.000 1.683 355 G HN 0.422 nan 8.290 nan 0.000 0.506 356 F N 1.506 121.487 119.950 0.050 0.000 2.484 356 F HA 0.398 4.926 4.527 0.001 0.000 0.360 356 F C 1.390 177.216 175.800 0.043 0.000 1.101 356 F CA -0.158 57.872 58.000 0.050 0.000 1.251 356 F CB 0.977 40.007 39.000 0.050 0.000 1.132 356 F HN 0.420 nan 8.300 nan 0.000 0.570 357 G N 0.948 109.887 108.800 0.232 0.000 2.572 357 G HA2 0.394 4.355 3.960 0.001 0.000 0.261 357 G HA3 0.394 4.355 3.960 0.001 0.000 0.261 357 G C 0.748 175.729 174.900 0.134 0.000 1.197 357 G CA -0.223 44.956 45.100 0.133 0.000 0.870 357 G HN 0.908 nan 8.290 nan 0.000 0.548 358 A N -0.192 122.629 122.820 0.001 0.000 2.070 358 A HA -0.020 4.301 4.320 0.001 0.000 0.220 358 A C 1.532 179.118 177.584 0.004 0.000 1.159 358 A CA 1.290 53.282 52.037 -0.075 0.000 0.656 358 A CB -0.254 18.573 19.000 -0.287 0.000 0.800 358 A HN 0.617 nan 8.150 nan 0.000 0.453 359 H N -1.211 117.956 119.070 0.162 0.000 2.581 359 H HA 0.143 4.700 4.556 0.001 0.000 0.275 359 H C 0.252 175.647 175.328 0.112 0.000 1.126 359 H CA -0.274 55.827 56.048 0.089 0.000 1.097 359 H CB 0.071 29.861 29.762 0.046 0.000 1.626 359 H HN 0.364 nan 8.280 nan 0.000 0.565 360 D N 0.269 120.867 120.400 0.330 0.000 2.311 360 D HA -0.131 4.510 4.640 0.001 0.000 0.212 360 D C 1.685 178.200 176.300 0.358 0.000 0.972 360 D CA 1.184 55.370 54.000 0.310 0.000 0.887 360 D CB 0.007 41.009 40.800 0.337 0.000 0.915 360 D HN 0.768 nan 8.370 nan 0.000 0.497 361 H N -3.083 116.131 119.070 0.240 0.000 2.705 361 H HA 0.256 4.812 4.556 0.001 0.000 0.269 361 H C -0.109 175.429 175.328 0.349 0.000 0.998 361 H CA -0.432 55.815 56.048 0.331 0.000 1.193 361 H CB 0.440 30.255 29.762 0.087 0.000 1.485 361 H HN -0.214 nan 8.280 nan 0.000 0.521 362 D N 1.290 121.568 120.400 -0.203 0.000 2.485 362 D HA 0.096 4.737 4.640 0.001 0.000 0.229 362 D C 0.386 176.692 176.300 0.010 0.000 1.101 362 D CA -0.476 53.430 54.000 -0.157 0.000 0.906 362 D CB 1.037 41.646 40.800 -0.318 0.000 1.019 362 D HN 0.225 nan 8.370 nan 0.000 0.516 363 L N 3.200 124.479 121.223 0.094 0.000 2.551 363 L HA -0.021 4.320 4.340 0.001 0.000 0.228 363 L C 1.966 178.951 176.870 0.192 0.000 1.153 363 L CA 0.522 55.423 54.840 0.101 0.000 0.851 363 L CB -0.181 41.960 42.059 0.135 0.000 0.959 363 L HN 0.403 nan 8.230 nan 0.000 0.451 364 L N -1.529 119.783 121.223 0.148 0.000 2.418 364 L HA 0.039 4.380 4.340 0.001 0.000 0.218 364 L C 1.615 178.522 176.870 0.062 0.000 1.125 364 L CA 1.401 56.322 54.840 0.135 0.000 0.835 364 L CB -0.018 42.085 42.059 0.074 0.000 0.953 364 L HN 0.201 nan 8.230 nan 0.000 0.454 365 L N -1.364 119.852 121.223 -0.011 0.000 2.993 365 L HA 0.161 4.501 4.340 0.001 0.000 0.264 365 L C 1.276 178.142 176.870 -0.006 0.000 1.154 365 L CA 0.047 54.831 54.840 -0.094 0.000 0.972 365 L CB -0.036 41.779 42.059 -0.407 0.000 1.373 365 L HN 0.234 nan 8.230 nan 0.000 0.564 366 N N -0.077 118.663 118.700 0.066 0.000 2.521 366 N HA -0.132 4.608 4.740 0.001 0.000 0.188 366 N C 1.065 176.677 175.510 0.170 0.000 1.146 366 N CA 0.751 53.881 53.050 0.133 0.000 0.893 366 N CB -0.043 38.526 38.487 0.136 0.000 0.975 366 N HN 0.281 nan 8.380 nan 0.000 0.451 367 F N 0.732 120.671 119.950 -0.018 0.000 2.619 367 F HA 0.365 4.893 4.527 0.001 0.000 0.281 367 F C 0.088 175.890 175.800 0.003 0.000 1.065 367 F CA -0.675 57.309 58.000 -0.026 0.000 1.304 367 F CB -0.220 38.742 39.000 -0.063 0.000 1.059 367 F HN -0.042 nan 8.300 nan 0.000 0.648 368 N N 1.950 120.702 118.700 0.085 0.000 2.694 368 N HA -0.276 4.465 4.740 0.001 0.000 0.309 368 N C 0.058 175.525 175.510 -0.071 0.000 1.226 368 N CA 0.612 53.675 53.050 0.021 0.000 0.696 368 N CB -0.136 38.361 38.487 0.016 0.000 1.035 368 N HN 0.402 nan 8.380 nan 0.000 0.542 369 N N 1.625 120.312 118.700 -0.021 0.000 2.159 369 N HA 0.140 4.881 4.740 0.001 0.000 0.217 369 N C 0.935 176.442 175.510 -0.004 0.000 1.223 369 N CA 0.718 53.740 53.050 -0.047 0.000 0.896 369 N CB 1.288 39.749 38.487 -0.044 0.000 1.064 369 N HN 0.727 nan 8.380 nan 0.000 0.518 370 G N -0.563 108.247 108.800 0.017 0.000 3.751 370 G HA2 0.086 4.047 3.960 0.001 0.000 0.216 370 G HA3 0.086 4.047 3.960 0.001 0.000 0.216 370 G C 0.241 175.157 174.900 0.027 0.000 0.911 370 G CA 0.174 45.286 45.100 0.019 0.000 0.869 370 G HN 0.478 nan 8.290 nan 0.000 0.462 371 G N -0.586 108.240 108.800 0.042 0.000 2.753 371 G HA2 0.604 4.565 3.960 0.001 0.000 0.303 371 G HA3 0.604 4.565 3.960 0.001 0.000 0.303 371 G C -1.894 173.039 174.900 0.055 0.000 1.242 371 G CA -0.649 44.475 45.100 0.041 0.000 0.810 371 G HN 0.459 nan 8.290 nan 0.000 0.515 372 L N 1.476 122.727 121.223 0.046 0.000 2.343 372 L HA 0.557 4.898 4.340 0.001 0.000 0.275 372 L C -1.978 174.925 176.870 0.054 0.000 1.056 372 L CA -1.930 52.940 54.840 0.049 0.000 0.804 372 L CB 1.003 43.078 42.059 0.027 0.000 1.203 372 L HN 0.215 nan 8.230 nan 0.000 0.440 373 P HA 0.271 nan 4.420 nan 0.000 0.275 373 P C -0.567 176.706 177.300 -0.045 0.000 1.228 373 P CA -0.182 62.934 63.100 0.027 0.000 0.786 373 P CB 0.523 32.235 31.700 0.021 0.000 0.927 374 I N 1.961 122.490 120.570 -0.068 0.000 2.371 374 I HA 0.567 4.737 4.170 0.001 0.000 0.290 374 I C 0.983 177.019 176.117 -0.134 0.000 1.028 374 I CA 0.721 61.975 61.300 -0.075 0.000 1.345 374 I CB 0.305 38.275 38.000 -0.051 0.000 1.407 374 I HN 0.537 nan 8.210 nan 0.000 0.501 375 G N 4.650 113.380 108.800 -0.117 0.000 2.361 375 G HA2 0.042 4.003 3.960 0.001 0.000 0.305 375 G HA3 0.042 4.003 3.960 0.001 0.000 0.305 375 G C -1.444 173.389 174.900 -0.111 0.000 1.367 375 G CA -1.019 43.995 45.100 -0.143 0.000 0.951 375 G HN 0.539 nan 8.290 nan 0.000 0.615 376 E N 0.828 120.962 120.200 -0.111 0.000 2.220 376 E HA 0.272 4.623 4.350 0.001 0.000 0.272 376 E C 0.287 176.855 176.600 -0.052 0.000 1.099 376 E CA -0.080 56.276 56.400 -0.072 0.000 0.907 376 E CB 0.693 30.346 29.700 -0.077 0.000 1.022 376 E HN 0.369 nan 8.360 nan 0.000 0.428 377 R N 3.631 124.119 120.500 -0.019 0.000 2.404 377 R HA 0.214 4.555 4.340 0.001 0.000 0.315 377 R C 0.220 176.554 176.300 0.056 0.000 1.032 377 R CA 0.163 56.271 56.100 0.013 0.000 0.992 377 R CB -0.362 29.948 30.300 0.017 0.000 0.959 377 R HN 0.525 nan 8.270 nan 0.000 0.428 378 I N -0.860 119.767 120.570 0.096 0.000 2.934 378 I HA 0.584 4.754 4.170 0.001 0.000 0.306 378 I C -0.633 175.609 176.117 0.208 0.000 1.110 378 I CA -1.333 60.073 61.300 0.177 0.000 1.019 378 I CB 2.050 40.214 38.000 0.273 0.000 1.227 378 I HN 0.350 nan 8.210 nan 0.000 0.434 379 I N 3.651 124.364 120.570 0.239 0.000 2.406 379 I HA 0.432 4.602 4.170 0.001 0.000 0.290 379 I C -0.858 175.454 176.117 0.324 0.000 0.999 379 I CA -1.035 60.411 61.300 0.244 0.000 1.124 379 I CB 2.130 40.227 38.000 0.162 0.000 1.289 379 I HN 0.307 nan 8.210 nan 0.000 0.441 380 V N 6.143 126.294 119.914 0.395 0.000 2.313 380 V HA 0.694 4.815 4.120 0.001 0.000 0.278 380 V C 0.192 176.522 176.094 0.392 0.000 1.017 380 V CA -0.295 62.289 62.300 0.473 0.000 0.823 380 V CB 0.990 33.176 31.823 0.606 0.000 1.010 380 V HN 0.825 nan 8.190 nan 0.000 0.443 381 A N 3.694 126.614 122.820 0.166 0.000 2.423 381 A HA 1.081 5.401 4.320 0.001 0.000 0.304 381 A C 0.119 177.530 177.584 -0.289 0.000 1.104 381 A CA -0.052 51.885 52.037 -0.165 0.000 0.757 381 A CB 2.206 21.166 19.000 -0.067 0.000 1.313 381 A HN 1.279 nan 8.150 nan 0.000 0.423 382 G N -0.317 108.098 108.800 -0.643 0.000 2.340 382 G HA2 0.534 4.494 3.960 0.001 0.000 0.299 382 G HA3 0.534 4.494 3.960 0.001 0.000 0.299 382 G C -1.605 173.112 174.900 -0.305 0.000 1.291 382 G CA -0.726 44.172 45.100 -0.337 0.000 0.841 382 G HN 0.779 nan 8.290 nan 0.000 0.500 383 R N -0.589 119.801 120.500 -0.183 0.000 2.628 383 R HA 0.630 4.970 4.340 0.001 0.000 0.288 383 R C -1.308 174.930 176.300 -0.103 0.000 0.980 383 R CA -0.576 55.337 56.100 -0.311 0.000 0.891 383 R CB 2.270 32.194 30.300 -0.627 0.000 1.188 383 R HN 0.378 nan 8.270 nan 0.000 0.450 384 V N 5.732 125.619 119.914 -0.045 0.000 2.333 384 V HA 0.313 4.434 4.120 0.001 0.000 0.274 384 V C 0.246 176.307 176.094 -0.054 0.000 1.028 384 V CA -0.465 61.825 62.300 -0.017 0.000 0.851 384 V CB 0.963 32.813 31.823 0.046 0.000 1.000 384 V HN 0.571 nan 8.190 nan 0.000 0.456 385 V N 1.815 121.694 119.914 -0.059 0.000 3.158 385 V HA 0.854 4.975 4.120 0.001 0.000 0.315 385 V C -0.532 175.560 176.094 -0.003 0.000 1.148 385 V CA -0.809 61.469 62.300 -0.037 0.000 1.042 385 V CB 2.283 34.072 31.823 -0.056 0.000 1.101 385 V HN 0.732 nan 8.190 nan 0.000 0.448 386 D N -0.205 120.214 120.400 0.031 0.000 2.569 386 D HA 0.279 4.920 4.640 0.001 0.000 0.266 386 D C 0.679 176.982 176.300 0.005 0.000 1.164 386 D CA -0.517 53.517 54.000 0.056 0.000 1.071 386 D CB 1.289 42.175 40.800 0.142 0.000 1.183 386 D HN 0.593 nan 8.370 nan 0.000 0.613 387 Q N -1.382 118.387 119.800 -0.053 0.000 2.364 387 Q HA -0.111 4.230 4.340 0.001 0.000 0.207 387 Q C 0.914 176.746 176.000 -0.280 0.000 0.970 387 Q CA 1.115 56.794 55.803 -0.208 0.000 0.888 387 Q CB -0.222 28.326 28.738 -0.317 0.000 0.951 387 Q HN 0.520 nan 8.270 nan 0.000 0.469 388 Y N -1.247 119.043 120.300 -0.016 0.000 2.482 388 Y HA 0.174 4.725 4.550 0.002 0.000 0.270 388 Y C 1.579 177.467 175.900 -0.021 0.000 1.152 388 Y CA 0.313 58.401 58.100 -0.019 0.000 1.292 388 Y CB 0.916 39.367 38.460 -0.016 0.000 1.070 388 Y HN 0.187 nan 8.280 nan 0.000 0.528 389 G N 0.656 109.509 108.800 0.089 0.000 2.175 389 G HA2 -0.305 3.656 3.960 0.001 0.000 0.244 389 G HA3 -0.305 3.656 3.960 0.001 0.000 0.244 389 G C 0.269 175.194 174.900 0.042 0.000 0.982 389 G CA -0.071 45.053 45.100 0.041 0.000 0.641 389 G HN 0.294 nan 8.290 nan 0.000 0.527 390 K N 1.335 121.780 120.400 0.075 0.000 2.322 390 K HA 0.435 4.756 4.320 0.001 0.000 0.283 390 K C -2.281 174.336 176.600 0.029 0.000 1.042 390 K CA -1.681 54.636 56.287 0.050 0.000 0.958 390 K CB 0.815 33.354 32.500 0.064 0.000 0.984 390 K HN 0.045 nan 8.250 nan 0.000 0.473 391 P HA -0.016 nan 4.420 nan 0.000 0.271 391 P C -1.123 176.185 177.300 0.013 0.000 1.218 391 P CA -0.373 62.718 63.100 -0.016 0.000 0.780 391 P CB 0.751 32.436 31.700 -0.026 0.000 0.901 392 V N 5.271 125.194 119.914 0.014 0.000 2.259 392 V HA 0.260 4.381 4.120 0.001 0.000 0.267 392 V C -1.787 174.333 176.094 0.042 0.000 1.051 392 V CA -1.642 60.684 62.300 0.043 0.000 0.830 392 V CB 0.640 32.498 31.823 0.057 0.000 1.080 392 V HN 0.578 nan 8.190 nan 0.000 0.467 393 P HA 0.267 nan 4.420 nan 0.000 0.279 393 P C -0.147 177.185 177.300 0.054 0.000 1.252 393 P CA -0.361 62.766 63.100 0.044 0.000 0.811 393 P CB 0.496 32.218 31.700 0.037 0.000 1.035 394 N N -2.478 116.253 118.700 0.052 0.000 2.714 394 N HA -0.162 4.579 4.740 0.001 0.000 0.252 394 N C -0.286 175.287 175.510 0.106 0.000 1.014 394 N CA 0.949 54.037 53.050 0.063 0.000 0.735 394 N CB -1.679 36.836 38.487 0.045 0.000 0.924 394 N HN 0.479 nan 8.380 nan 0.000 0.540 395 T N -0.008 114.611 114.554 0.109 0.000 2.918 395 T HA 0.566 4.917 4.350 0.001 0.000 0.286 395 T C -0.524 174.267 174.700 0.152 0.000 1.026 395 T CA -0.787 61.405 62.100 0.152 0.000 1.031 395 T CB 1.017 69.958 68.868 0.122 0.000 1.046 395 T HN 0.208 nan 8.240 nan 0.000 0.479 396 L N 5.417 126.764 121.223 0.207 0.000 2.319 396 L HA 0.568 4.908 4.340 0.001 0.000 0.280 396 L C -0.944 175.973 176.870 0.078 0.000 1.099 396 L CA 0.128 55.037 54.840 0.115 0.000 0.828 396 L CB 0.725 42.758 42.059 -0.043 0.000 1.150 396 L HN 0.396 nan 8.230 nan 0.000 0.442 397 V N 5.397 125.356 119.914 0.075 0.000 2.407 397 V HA 0.475 4.596 4.120 0.001 0.000 0.291 397 V C -0.297 175.887 176.094 0.151 0.000 1.018 397 V CA -0.705 61.655 62.300 0.101 0.000 0.842 397 V CB 1.442 33.289 31.823 0.040 0.000 0.996 397 V HN 0.764 nan 8.190 nan 0.000 0.426 398 E N 4.930 125.167 120.200 0.061 0.000 2.227 398 E HA 0.831 5.182 4.350 0.001 0.000 0.268 398 E C -0.796 175.687 176.600 -0.194 0.000 0.907 398 E CA -0.888 55.522 56.400 0.017 0.000 0.786 398 E CB 2.497 32.240 29.700 0.072 0.000 1.191 398 E HN 0.722 nan 8.360 nan 0.000 0.411 399 M N 0.492 119.914 119.600 -0.295 0.000 2.470 399 M HA 0.691 5.171 4.480 0.001 0.000 0.285 399 M C -1.999 174.255 176.300 -0.077 0.000 1.213 399 M CA -0.678 54.317 55.300 -0.508 0.000 0.901 399 M CB 1.145 32.950 32.600 -1.325 0.000 1.718 399 M HN 0.565 nan 8.290 nan 0.000 0.469 400 W N 1.363 122.497 121.300 -0.275 0.000 3.107 400 W HA 0.875 5.536 4.660 0.002 0.000 0.331 400 W C -1.572 174.933 176.519 -0.023 0.000 1.204 400 W CA -0.453 56.794 57.345 -0.162 0.000 1.184 400 W CB 0.965 30.333 29.460 -0.153 0.000 1.421 400 W HN 1.173 nan 8.180 nan 0.000 0.544 401 Q N 1.572 121.445 119.800 0.122 0.000 2.782 401 Q HA 0.804 5.145 4.340 0.001 0.000 0.308 401 Q C -1.398 174.694 176.000 0.154 0.000 0.883 401 Q CA -1.274 54.584 55.803 0.091 0.000 0.755 401 Q CB 1.442 30.208 28.738 0.046 0.000 1.454 401 Q HN 0.881 nan 8.270 nan 0.000 0.452 402 A N 0.785 123.676 122.820 0.119 0.000 2.242 402 A HA 0.639 4.960 4.320 0.001 0.000 0.304 402 A C -0.314 177.376 177.584 0.177 0.000 1.100 402 A CA -0.129 51.984 52.037 0.126 0.000 0.860 402 A CB 0.192 19.246 19.000 0.091 0.000 1.168 402 A HN 0.815 nan 8.150 nan 0.000 0.503 403 N N -0.494 118.277 118.700 0.119 0.000 2.443 403 N HA 0.400 5.140 4.740 0.001 0.000 0.294 403 N C 0.934 176.362 175.510 -0.135 0.000 1.289 403 N CA 0.259 53.259 53.050 -0.084 0.000 0.966 403 N CB -0.156 38.318 38.487 -0.022 0.000 1.122 403 N HN 0.597 nan 8.380 nan 0.000 0.569 404 A N -1.657 121.041 122.820 -0.203 0.000 2.070 404 A HA 0.081 4.402 4.320 0.001 0.000 0.220 404 A C 1.792 179.356 177.584 -0.034 0.000 1.159 404 A CA 1.563 53.516 52.037 -0.139 0.000 0.656 404 A CB -1.429 17.480 19.000 -0.152 0.000 0.800 404 A HN 0.800 nan 8.150 nan 0.000 0.453 405 G N -2.579 106.230 108.800 0.015 0.000 3.088 405 G HA2 0.387 4.348 3.960 0.001 0.000 0.217 405 G HA3 0.387 4.348 3.960 0.001 0.000 0.217 405 G C 1.069 176.124 174.900 0.257 0.000 1.159 405 G CA 0.494 45.655 45.100 0.102 0.000 0.760 405 G HN 1.572 nan 8.290 nan 0.000 0.550 406 G N -0.351 108.586 108.800 0.227 0.000 2.175 406 G HA2 -0.256 3.705 3.960 0.001 0.000 0.244 406 G HA3 -0.256 3.705 3.960 0.001 0.000 0.244 406 G C 0.443 175.475 174.900 0.219 0.000 0.982 406 G CA 0.216 45.527 45.100 0.351 0.000 0.641 406 G HN 0.676 nan 8.290 nan 0.000 0.527 407 R N 1.535 122.137 120.500 0.169 0.000 2.265 407 R HA 0.599 4.940 4.340 0.001 0.000 0.314 407 R C 0.180 176.489 176.300 0.015 0.000 1.053 407 R CA -0.154 56.000 56.100 0.089 0.000 0.931 407 R CB 0.311 30.648 30.300 0.062 0.000 1.024 407 R HN 0.458 nan 8.270 nan 0.000 0.457 408 E N 2.734 122.904 120.200 -0.051 0.000 2.214 408 E HA 0.258 4.609 4.350 0.001 0.000 0.274 408 E C -0.589 176.013 176.600 0.004 0.000 0.977 408 E CA -0.947 55.435 56.400 -0.029 0.000 0.827 408 E CB 1.616 31.265 29.700 -0.084 0.000 1.130 408 E HN 0.342 nan 8.360 nan 0.000 0.394 409 R N 2.971 123.467 120.500 -0.007 0.000 2.891 409 R HA 0.068 4.409 4.340 0.001 0.000 0.248 409 R C -0.874 175.445 176.300 0.031 0.000 1.439 409 R CA 0.133 56.216 56.100 -0.028 0.000 1.288 409 R CB -0.294 29.922 30.300 -0.141 0.000 1.212 409 R HN 0.449 nan 8.270 nan 0.000 0.605 410 H N 1.179 120.218 119.070 -0.051 0.000 3.046 410 H HA 0.139 4.695 4.556 0.001 0.000 0.361 410 H C -0.158 175.154 175.328 -0.027 0.000 1.235 410 H CA -0.622 55.400 56.048 -0.045 0.000 1.146 410 H CB 1.687 31.419 29.762 -0.050 0.000 1.859 410 H HN 0.172 nan 8.280 nan 0.000 0.548 411 K N 1.474 121.912 120.400 0.063 0.000 2.147 411 K HA -0.016 4.305 4.320 0.001 0.000 0.205 411 K C 1.304 178.008 176.600 0.173 0.000 1.049 411 K CA 1.522 57.862 56.287 0.088 0.000 0.936 411 K CB 0.012 32.510 32.500 -0.003 0.000 0.722 411 K HN 0.518 nan 8.250 nan 0.000 0.446 412 N N 0.477 119.380 118.700 0.337 0.000 2.461 412 N HA -0.078 4.662 4.740 0.001 0.000 0.188 412 N C -0.350 175.192 175.510 0.054 0.000 1.134 412 N CA 0.035 53.168 53.050 0.138 0.000 0.878 412 N CB 0.178 38.707 38.487 0.070 0.000 0.972 412 N HN 0.083 nan 8.380 nan 0.000 0.456 413 D N 0.935 121.373 120.400 0.062 0.000 2.441 413 D HA 0.108 4.748 4.640 0.001 0.000 0.221 413 D C 0.080 176.414 176.300 0.057 0.000 1.156 413 D CA -0.329 53.685 54.000 0.023 0.000 0.896 413 D CB 0.398 41.190 40.800 -0.014 0.000 1.028 413 D HN -0.126 nan 8.370 nan 0.000 0.509 414 R N 3.108 123.649 120.500 0.068 0.000 2.586 414 R HA 0.065 4.406 4.340 0.001 0.000 0.306 414 R C -0.231 176.140 176.300 0.119 0.000 1.079 414 R CA -0.607 55.538 56.100 0.074 0.000 1.083 414 R CB -1.091 29.243 30.300 0.057 0.000 1.306 414 R HN 0.433 nan 8.270 nan 0.000 0.567 415 Y N 2.183 122.474 120.300 -0.014 0.000 2.511 415 Y HA -0.049 4.502 4.550 0.001 0.000 0.332 415 Y C 1.625 177.531 175.900 0.011 0.000 1.177 415 Y CA -0.859 57.238 58.100 -0.005 0.000 1.422 415 Y CB 0.734 39.183 38.460 -0.018 0.000 1.271 415 Y HN 0.163 nan 8.280 nan 0.000 0.550 416 L N 3.502 124.554 121.223 -0.286 0.000 2.549 416 L HA 0.196 4.537 4.340 0.001 0.000 0.230 416 L C 0.810 177.435 176.870 -0.409 0.000 1.162 416 L CA 0.665 55.326 54.840 -0.298 0.000 0.834 416 L CB -0.755 41.214 42.059 -0.151 0.000 0.947 416 L HN 0.623 nan 8.230 nan 0.000 0.452 417 A N 2.202 124.574 122.820 -0.746 0.000 2.450 417 A HA 0.476 4.796 4.320 0.001 0.000 0.255 417 A C -1.978 175.484 177.584 -0.203 0.000 1.096 417 A CA -1.209 50.566 52.037 -0.435 0.000 0.778 417 A CB -0.448 18.295 19.000 -0.428 0.000 1.031 417 A HN 0.258 nan 8.150 nan 0.000 0.494 418 P HA 0.185 nan 4.420 nan 0.000 0.272 418 P C -0.482 176.803 177.300 -0.025 0.000 1.240 418 P CA -0.137 62.929 63.100 -0.056 0.000 0.791 418 P CB 0.640 32.317 31.700 -0.038 0.000 0.978 419 L N 1.205 122.425 121.223 -0.005 0.000 2.395 419 L HA 0.233 4.574 4.340 0.001 0.000 0.269 419 L C 0.991 177.878 176.870 0.029 0.000 1.133 419 L CA -0.200 54.649 54.840 0.015 0.000 0.812 419 L CB 0.325 42.395 42.059 0.018 0.000 1.125 419 L HN 0.362 nan 8.230 nan 0.000 0.452 420 D N 4.100 124.529 120.400 0.049 0.000 2.359 420 D HA 0.165 4.806 4.640 0.001 0.000 0.230 420 D C -1.601 174.768 176.300 0.115 0.000 1.118 420 D CA -1.890 52.152 54.000 0.070 0.000 0.844 420 D CB 1.712 42.552 40.800 0.067 0.000 1.059 420 D HN 0.233 nan 8.370 nan 0.000 0.493 421 P HA -0.095 nan 4.420 nan 0.000 0.226 421 P C 0.044 177.543 177.300 0.333 0.000 1.146 421 P CA 0.818 64.042 63.100 0.207 0.000 0.773 421 P CB 0.335 32.116 31.700 0.135 0.000 0.772 422 N N -1.914 116.955 118.700 0.282 0.000 2.214 422 N HA 0.182 4.923 4.740 0.001 0.000 0.214 422 N C -0.534 175.220 175.510 0.408 0.000 1.132 422 N CA -0.265 52.990 53.050 0.343 0.000 0.856 422 N CB 0.096 38.704 38.487 0.202 0.000 1.020 422 N HN 0.091 nan 8.380 nan 0.000 0.509 423 F N -0.806 119.155 119.950 0.020 0.000 2.547 423 F HA 0.550 5.078 4.527 0.001 0.000 0.316 423 F C 0.909 176.278 175.800 -0.717 0.000 1.121 423 F CA -0.858 57.021 58.000 -0.201 0.000 0.911 423 F CB 1.644 40.572 39.000 -0.121 0.000 1.179 423 F HN -0.090 nan 8.300 nan 0.000 0.443 424 G N 1.508 109.507 108.800 -1.335 0.000 2.763 424 G HA2 0.374 4.335 3.960 0.001 0.000 0.205 424 G HA3 0.374 4.335 3.960 0.001 0.000 0.205 424 G C 0.881 175.226 174.900 -0.925 0.000 1.137 424 G CA 0.215 44.560 45.100 -1.259 0.000 0.839 424 G HN 1.632 nan 8.290 nan 0.000 0.596 425 G N -1.092 106.982 108.800 -1.210 0.000 2.141 425 G HA2 -0.004 3.956 3.960 0.001 0.000 0.195 425 G HA3 -0.004 3.956 3.960 0.001 0.000 0.195 425 G C -0.266 174.466 174.900 -0.280 0.000 1.012 425 G CA -0.025 44.639 45.100 -0.727 0.000 0.696 425 G HN 1.088 nan 8.290 nan 0.000 0.508 426 V N -0.627 119.130 119.914 -0.262 0.000 2.656 426 V HA 0.985 5.105 4.120 0.001 0.000 0.307 426 V C 0.563 176.610 176.094 -0.078 0.000 1.051 426 V CA -0.102 62.133 62.300 -0.108 0.000 0.893 426 V CB 1.899 33.675 31.823 -0.079 0.000 0.999 426 V HN 1.268 nan 8.190 nan 0.000 0.426 427 G N 3.283 112.040 108.800 -0.072 0.000 2.704 427 G HA2 0.852 4.813 3.960 0.001 0.000 0.293 427 G HA3 0.852 4.813 3.960 0.001 0.000 0.293 427 G C -1.304 173.664 174.900 0.112 0.000 1.421 427 G CA -0.883 44.228 45.100 0.019 0.000 0.870 427 G HN 0.912 nan 8.290 nan 0.000 0.492 431 T N -0.336 114.208 114.554 -0.017 0.000 2.900 431 T HA 0.482 4.833 4.350 0.001 0.000 0.307 431 T C 0.138 174.851 174.700 0.021 0.000 1.065 431 T CA -0.033 62.090 62.100 0.037 0.000 1.105 431 T CB 0.616 69.534 68.868 0.084 0.000 0.979 431 T HN 0.663 nan 8.240 nan 0.000 0.544 432 D N 1.222 121.649 120.400 0.046 0.000 2.425 432 D HA 0.232 4.873 4.640 0.001 0.000 0.274 432 D C 1.400 177.734 176.300 0.057 0.000 1.242 432 D CA -0.719 53.306 54.000 0.042 0.000 1.060 432 D CB -0.273 40.555 40.800 0.047 0.000 1.112 432 D HN 0.375 nan 8.370 nan 0.000 0.561 433 S N -1.132 114.601 115.700 0.054 0.000 2.400 433 S HA -0.162 4.308 4.470 0.001 0.000 0.232 433 S C 0.732 175.370 174.600 0.063 0.000 1.025 433 S CA 1.593 59.824 58.200 0.051 0.000 0.993 433 S CB -0.473 62.753 63.200 0.042 0.000 0.808 433 S HN 0.525 nan 8.310 nan 0.000 0.478 434 D N -0.275 120.190 120.400 0.108 0.000 2.342 434 D HA 0.365 5.005 4.640 0.001 0.000 0.221 434 D C 1.146 177.444 176.300 -0.003 0.000 1.101 434 D CA 0.491 54.561 54.000 0.117 0.000 0.837 434 D CB 0.189 41.151 40.800 0.272 0.000 0.938 434 D HN 0.383 nan 8.370 nan 0.000 0.508 435 G N 0.234 109.039 108.800 0.008 0.000 2.148 435 G HA2 -0.320 3.640 3.960 0.001 0.000 0.254 435 G HA3 -0.320 3.640 3.960 0.001 0.000 0.254 435 G C -0.198 174.644 174.900 -0.097 0.000 0.981 435 G CA -0.321 44.745 45.100 -0.057 0.000 0.670 435 G HN 0.352 nan 8.290 nan 0.000 0.528 436 Y N 0.130 120.445 120.300 0.025 0.000 2.304 436 Y HA 0.567 5.117 4.550 0.001 0.000 0.328 436 Y C 0.745 176.650 175.900 0.009 0.000 1.123 436 Y CA -0.291 57.799 58.100 -0.016 0.000 1.218 436 Y CB 0.704 39.123 38.460 -0.067 0.000 1.207 436 Y HN 0.414 nan 8.280 nan 0.000 0.495 437 Y N -0.419 119.944 120.300 0.106 0.000 2.602 437 Y HA 0.852 5.402 4.550 0.001 0.000 0.342 437 Y C -0.885 174.982 175.900 -0.055 0.000 1.029 437 Y CA -1.554 56.517 58.100 -0.049 0.000 1.080 437 Y CB 1.758 40.186 38.460 -0.053 0.000 1.284 437 Y HN 0.450 nan 8.280 nan 0.000 0.485 438 S N 1.197 116.793 115.700 -0.173 0.000 2.535 438 S HA 0.758 5.229 4.470 0.001 0.000 0.272 438 S C -1.833 172.641 174.600 -0.210 0.000 1.149 438 S CA -0.749 57.370 58.200 -0.135 0.000 0.888 438 S CB 0.712 63.885 63.200 -0.045 0.000 1.110 438 S HN 0.679 nan 8.310 nan 0.000 0.463 439 F N 0.934 121.081 119.950 0.329 0.000 2.603 439 F HA 0.708 5.235 4.527 0.001 0.000 0.317 439 F C 0.396 176.324 175.800 0.213 0.000 1.066 439 F CA -0.898 57.274 58.000 0.288 0.000 0.941 439 F CB 2.208 41.379 39.000 0.285 0.000 1.291 439 F HN 0.610 nan 8.300 nan 0.000 0.472 440 R N 1.509 122.230 120.500 0.369 0.000 2.483 440 R HA 0.599 4.940 4.340 0.001 0.000 0.303 440 R C -1.225 175.210 176.300 0.224 0.000 0.987 440 R CA -0.041 56.197 56.100 0.230 0.000 0.881 440 R CB 1.961 32.336 30.300 0.125 0.000 1.177 440 R HN 0.886 nan 8.270 nan 0.000 0.451 441 T N 3.134 117.818 114.554 0.217 0.000 2.647 441 T HA 0.546 4.897 4.350 0.001 0.000 0.295 441 T C -1.039 173.727 174.700 0.109 0.000 1.126 441 T CA -0.692 61.541 62.100 0.221 0.000 1.040 441 T CB 0.935 69.953 68.868 0.250 0.000 1.472 441 T HN 0.536 nan 8.240 nan 0.000 0.500 442 I N -0.127 120.439 120.570 -0.006 0.000 2.607 442 I HA 0.668 4.838 4.170 0.001 0.000 0.305 442 I C -0.168 175.852 176.117 -0.161 0.000 0.995 442 I CA -1.171 60.034 61.300 -0.158 0.000 1.148 442 I CB 1.417 39.194 38.000 -0.371 0.000 1.323 442 I HN 0.500 nan 8.210 nan 0.000 0.461 443 K N 5.933 126.213 120.400 -0.200 0.000 2.402 443 K HA 0.294 4.614 4.320 0.001 0.000 0.285 443 K C -2.215 174.207 176.600 -0.296 0.000 1.054 443 K CA -1.411 54.672 56.287 -0.340 0.000 1.001 443 K CB 0.463 32.684 32.500 -0.464 0.000 0.946 443 K HN 0.465 nan 8.250 nan 0.000 0.473 444 P HA 0.069 nan 4.420 nan 0.000 0.272 444 P C -0.287 176.936 177.300 -0.128 0.000 1.223 444 P CA -0.365 62.653 63.100 -0.137 0.000 0.784 444 P CB 1.049 32.707 31.700 -0.071 0.000 0.923 445 G N 1.666 110.447 108.800 -0.031 0.000 2.437 445 G HA2 0.542 4.503 3.960 0.001 0.000 0.319 445 G HA3 0.542 4.503 3.960 0.001 0.000 0.319 445 G C -2.577 172.391 174.900 0.114 0.000 1.158 445 G CA -1.617 43.499 45.100 0.026 0.000 0.899 445 G HN 0.365 nan 8.290 nan 0.000 0.502 446 P HA 0.267 nan 4.420 nan 0.000 0.274 446 P C -1.495 175.999 177.300 0.323 0.000 1.237 446 P CA 0.017 63.206 63.100 0.147 0.000 0.793 446 P CB 0.762 32.565 31.700 0.171 0.000 0.977 447 Y N -2.135 118.281 120.300 0.193 0.000 2.571 447 Y HA 0.706 5.257 4.550 0.002 0.000 0.341 447 Y C -3.071 172.629 175.900 -0.333 0.000 1.076 447 Y CA -3.279 54.756 58.100 -0.109 0.000 1.029 447 Y CB 0.765 39.109 38.460 -0.193 0.000 1.308 447 Y HN 0.187 nan 8.280 nan 0.000 0.461 448 P HA 0.305 nan 4.420 nan 0.000 0.281 448 P C -1.304 175.924 177.300 -0.120 0.000 1.264 448 P CA -0.005 62.582 63.100 -0.856 0.000 0.824 448 P CB 1.755 32.536 31.700 -1.531 0.000 1.092 449 W N 0.159 121.243 121.300 -0.360 0.000 3.137 449 W HA 0.406 5.066 4.660 0.000 0.000 0.324 449 W C -0.985 175.455 176.519 -0.131 0.000 1.253 449 W CA -1.191 56.064 57.345 -0.151 0.000 1.183 449 W CB 0.398 29.846 29.460 -0.020 0.000 1.424 449 W HN 0.225 nan 8.180 nan 0.000 0.566 450 R N 2.651 123.109 120.500 -0.071 0.000 2.893 450 R HA 0.104 4.444 4.340 0.001 0.000 0.243 450 R C -0.126 175.988 176.300 -0.310 0.000 1.481 450 R CA 0.124 56.110 56.100 -0.190 0.000 1.250 450 R CB -0.026 30.233 30.300 -0.067 0.000 1.213 450 R HN 0.500 nan 8.270 nan 0.000 0.609 451 N N 0.863 119.181 118.700 -0.637 0.000 3.039 451 N HA 0.125 4.866 4.740 0.001 0.000 0.188 451 N C 0.528 175.791 175.510 -0.411 0.000 1.310 451 N CA 0.399 53.056 53.050 -0.655 0.000 1.111 451 N CB 0.233 37.895 38.487 -1.375 0.000 1.311 451 N HN 0.365 nan 8.380 nan 0.000 0.490 452 G N -0.359 108.179 108.800 -0.435 0.000 2.547 452 G HA2 0.351 4.312 3.960 0.001 0.000 0.291 452 G HA3 0.351 4.312 3.960 0.001 0.000 0.291 452 G C -1.840 172.928 174.900 -0.219 0.000 1.211 452 G CA -0.805 44.148 45.100 -0.245 0.000 0.950 452 G HN 0.285 nan 8.290 nan 0.000 0.504 453 P HA -0.012 nan 4.420 nan 0.000 0.226 453 P C 0.517 177.776 177.300 -0.067 0.000 1.153 453 P CA 1.016 64.062 63.100 -0.091 0.000 0.777 453 P CB 0.379 32.051 31.700 -0.048 0.000 0.794 454 N N -0.448 118.224 118.700 -0.047 0.000 2.646 454 N HA 0.073 4.814 4.740 0.001 0.000 0.296 454 N C -1.404 174.172 175.510 0.109 0.000 1.886 454 N CA -0.169 52.923 53.050 0.070 0.000 0.855 454 N CB -0.203 38.374 38.487 0.151 0.000 1.336 454 N HN -0.252 nan 8.380 nan 0.000 0.496 455 D N 0.186 120.506 120.400 -0.135 0.000 2.225 455 D HA 0.319 4.960 4.640 0.001 0.000 0.248 455 D C -0.641 175.611 176.300 -0.080 0.000 1.096 455 D CA 0.275 54.204 54.000 -0.118 0.000 0.863 455 D CB 0.617 41.115 40.800 -0.503 0.000 1.156 455 D HN 0.208 nan 8.370 nan 0.000 0.450 456 W N 2.156 123.557 121.300 0.169 0.000 2.781 456 W HA 0.324 4.984 4.660 0.001 0.000 0.333 456 W C 0.227 176.820 176.519 0.125 0.000 1.047 456 W CA -0.893 56.553 57.345 0.169 0.000 1.236 456 W CB 1.109 30.596 29.460 0.046 0.000 1.394 456 W HN -0.097 nan 8.180 nan 0.000 0.466 457 R N 2.913 123.457 120.500 0.074 0.000 2.490 457 R HA 0.320 4.661 4.340 0.001 0.000 0.280 457 R C -2.172 174.084 176.300 -0.073 0.000 1.077 457 R CA -2.138 53.819 56.100 -0.239 0.000 1.065 457 R CB -0.091 29.734 30.300 -0.792 0.000 1.003 457 R HN 0.129 nan 8.270 nan 0.000 0.470 458 P HA 0.098 nan 4.420 nan 0.000 0.274 458 P C -0.842 176.571 177.300 0.189 0.000 1.256 458 P CA -0.379 62.780 63.100 0.099 0.000 0.795 458 P CB 0.513 32.267 31.700 0.089 0.000 1.038 459 A N 1.861 124.774 122.820 0.155 0.000 2.524 459 A HA 0.349 4.669 4.320 0.001 0.000 0.250 459 A C 0.222 177.950 177.584 0.240 0.000 1.078 459 A CA 0.516 52.618 52.037 0.108 0.000 0.761 459 A CB -0.867 18.145 19.000 0.020 0.000 1.012 459 A HN 0.740 nan 8.150 nan 0.000 0.500 460 H N -0.014 119.067 119.070 0.019 0.000 3.017 460 H HA 0.692 5.248 4.556 0.001 0.000 0.346 460 H C -1.880 173.303 175.328 -0.242 0.000 1.286 460 H CA -1.218 54.682 56.048 -0.246 0.000 1.120 460 H CB 1.151 30.552 29.762 -0.600 0.000 1.860 460 H HN 0.435 nan 8.280 nan 0.000 0.542 461 I N 2.380 122.756 120.570 -0.324 0.000 2.466 461 I HA 0.179 4.350 4.170 0.001 0.000 0.289 461 I C -0.180 175.721 176.117 -0.360 0.000 1.026 461 I CA -0.644 60.494 61.300 -0.269 0.000 1.078 461 I CB 1.866 39.801 38.000 -0.109 0.000 1.249 461 I HN 0.455 nan 8.210 nan 0.000 0.429 462 H N 5.662 124.389 119.070 -0.571 0.000 2.610 462 H HA 0.350 4.907 4.556 0.002 0.000 0.336 462 H C -1.085 173.784 175.328 -0.765 0.000 1.087 462 H CA 0.250 55.787 56.048 -0.852 0.000 1.405 462 H CB 1.331 29.968 29.762 -1.876 0.000 1.460 462 H HN 0.289 nan 8.280 nan 0.000 0.538 463 F N -0.076 119.608 119.950 -0.444 0.000 2.538 463 F HA 0.472 5.000 4.527 0.002 0.000 0.325 463 F C 0.584 176.371 175.800 -0.020 0.000 1.066 463 F CA -0.621 57.265 58.000 -0.189 0.000 0.946 463 F CB 2.409 41.381 39.000 -0.047 0.000 1.199 463 F HN 0.569 nan 8.300 nan 0.000 0.473 464 G N 2.926 111.862 108.800 0.227 0.000 2.753 464 G HA2 0.634 4.595 3.960 0.001 0.000 0.282 464 G HA3 0.634 4.595 3.960 0.001 0.000 0.282 464 G C -1.883 173.127 174.900 0.182 0.000 1.512 464 G CA -0.379 44.867 45.100 0.244 0.000 1.076 464 G HN 0.376 nan 8.290 nan 0.000 0.545 465 I N 2.019 122.688 120.570 0.166 0.000 2.406 465 I HA 0.293 4.464 4.170 0.001 0.000 0.290 465 I C 1.387 177.571 176.117 0.113 0.000 0.999 465 I CA -0.612 60.766 61.300 0.129 0.000 1.124 465 I CB 2.080 40.147 38.000 0.111 0.000 1.289 465 I HN 0.523 nan 8.210 nan 0.000 0.441 466 S N 4.114 119.890 115.700 0.127 0.000 2.336 466 S HA 0.375 4.845 4.470 0.001 0.000 0.216 466 S C 1.160 175.824 174.600 0.107 0.000 1.032 466 S CA 0.462 58.756 58.200 0.158 0.000 0.973 466 S CB -0.749 62.634 63.200 0.306 0.000 0.888 466 S HN 1.389 nan 8.310 nan 0.000 0.455 467 G N 1.584 110.449 108.800 0.108 0.000 2.760 467 G HA2 -0.115 3.845 3.960 0.001 0.000 0.246 467 G HA3 -0.115 3.845 3.960 0.001 0.000 0.246 467 G C -2.204 172.735 174.900 0.066 0.000 1.359 467 G CA -0.325 44.817 45.100 0.069 0.000 0.861 467 G HN 0.325 nan 8.290 nan 0.000 0.541 468 P HA 0.097 nan 4.420 nan 0.000 0.220 468 P C 1.041 178.371 177.300 0.050 0.000 1.148 468 P CA 2.077 65.244 63.100 0.112 0.000 0.803 468 P CB 0.049 31.913 31.700 0.274 0.000 0.782 469 S N -1.894 113.739 115.700 -0.111 0.000 2.720 469 S HA 0.352 4.823 4.470 0.001 0.000 0.287 469 S C 0.834 175.338 174.600 -0.160 0.000 1.168 469 S CA -0.766 57.338 58.200 -0.161 0.000 0.832 469 S CB 0.382 63.388 63.200 -0.322 0.000 1.166 469 S HN 0.006 nan 8.310 nan 0.000 0.493 470 I N -1.500 119.002 120.570 -0.113 0.000 3.111 470 I HA 0.317 4.487 4.170 0.001 0.000 0.272 470 I C 2.013 178.060 176.117 -0.117 0.000 1.268 470 I CA 0.817 62.075 61.300 -0.070 0.000 1.467 470 I CB -0.533 37.451 38.000 -0.027 0.000 1.087 470 I HN 0.640 nan 8.210 nan 0.000 0.467 471 A N 1.791 124.475 122.820 -0.228 0.000 2.016 471 A HA -0.067 4.253 4.320 0.001 0.000 0.217 471 A C 2.363 179.775 177.584 -0.287 0.000 1.162 471 A CA 1.734 53.618 52.037 -0.255 0.000 0.662 471 A CB -0.991 17.810 19.000 -0.332 0.000 0.812 471 A HN 0.591 nan 8.150 nan 0.000 0.450 472 T N -2.527 111.803 114.554 -0.373 0.000 3.065 472 T HA 0.152 4.503 4.350 0.001 0.000 0.252 472 T C 0.830 175.483 174.700 -0.079 0.000 1.099 472 T CA 0.361 62.321 62.100 -0.233 0.000 1.063 472 T CB -0.294 68.418 68.868 -0.260 0.000 0.948 472 T HN 0.266 nan 8.240 nan 0.000 0.506 473 K N 1.647 122.012 120.400 -0.058 0.000 2.511 473 K HA 0.311 4.632 4.320 0.001 0.000 0.280 473 K C -0.848 175.774 176.600 0.037 0.000 1.008 473 K CA -0.260 56.035 56.287 0.014 0.000 1.050 473 K CB -0.096 32.419 32.500 0.025 0.000 0.889 473 K HN 0.340 nan 8.250 nan 0.000 0.484 474 L N 5.420 126.689 121.223 0.076 0.000 2.482 474 L HA 0.557 4.898 4.340 0.001 0.000 0.263 474 L C -1.592 175.361 176.870 0.139 0.000 0.957 474 L CA -0.458 54.445 54.840 0.104 0.000 0.836 474 L CB 1.670 43.800 42.059 0.117 0.000 1.324 474 L HN 0.756 nan 8.230 nan 0.000 0.406 475 I N 3.498 124.157 120.570 0.149 0.000 2.436 475 I HA 0.578 4.749 4.170 0.001 0.000 0.289 475 I C -0.242 175.965 176.117 0.151 0.000 1.010 475 I CA -0.181 61.228 61.300 0.182 0.000 1.098 475 I CB 2.115 40.250 38.000 0.225 0.000 1.266 475 I HN 0.678 nan 8.210 nan 0.000 0.434 476 T N 4.638 119.271 114.554 0.131 0.000 2.654 476 T HA 0.502 4.852 4.350 0.001 0.000 0.289 476 T C -1.580 173.085 174.700 -0.058 0.000 1.062 476 T CA -0.419 61.721 62.100 0.067 0.000 1.041 476 T CB 1.935 70.865 68.868 0.102 0.000 1.417 476 T HN 0.588 nan 8.240 nan 0.000 0.510 477 Q N 0.983 120.657 119.800 -0.210 0.000 2.347 477 Q HA 0.569 4.909 4.340 0.001 0.000 0.271 477 Q C -1.416 174.095 176.000 -0.815 0.000 1.064 477 Q CA -0.662 54.807 55.803 -0.557 0.000 0.800 477 Q CB 2.922 31.184 28.738 -0.793 0.000 1.304 477 Q HN 0.607 nan 8.270 nan 0.000 0.438 478 L N 2.529 123.158 121.223 -0.990 0.000 2.289 478 L HA 0.534 4.875 4.340 0.001 0.000 0.285 478 L C -1.624 174.476 176.870 -1.282 0.000 1.049 478 L CA -0.411 53.642 54.840 -1.311 0.000 0.804 478 L CB 0.527 41.725 42.059 -1.434 0.000 1.195 478 L HN 0.634 nan 8.230 nan 0.000 0.428 479 Y N 3.319 123.216 120.300 -0.670 0.000 2.549 479 Y HA 0.513 5.064 4.550 0.002 0.000 0.339 479 Y C -0.644 174.895 175.900 -0.603 0.000 1.053 479 Y CA -0.533 57.285 58.100 -0.470 0.000 1.105 479 Y CB 1.695 40.004 38.460 -0.252 0.000 1.258 479 Y HN 0.372 nan 8.280 nan 0.000 0.478 480 F N 0.333 120.250 119.950 -0.055 0.000 2.421 480 F HA 0.255 4.783 4.527 0.001 0.000 0.337 480 F C 0.406 176.214 175.800 0.014 0.000 1.105 480 F CA -1.148 56.774 58.000 -0.129 0.000 1.049 480 F CB 1.140 39.962 39.000 -0.296 0.000 1.139 480 F HN 0.427 nan 8.300 nan 0.000 0.479 481 E N 1.571 121.943 120.200 0.287 0.000 2.694 481 E HA 0.177 4.528 4.350 0.001 0.000 0.250 481 E C 1.137 177.843 176.600 0.178 0.000 0.963 481 E CA 1.178 57.713 56.400 0.225 0.000 0.949 481 E CB 0.088 29.948 29.700 0.266 0.000 0.911 481 E HN 0.934 nan 8.360 nan 0.000 0.500 482 G N 4.271 113.135 108.800 0.106 0.000 2.199 482 G HA2 -0.294 3.666 3.960 0.001 0.000 0.254 482 G HA3 -0.294 3.666 3.960 0.001 0.000 0.254 482 G C 0.133 175.062 174.900 0.048 0.000 0.982 482 G CA 0.163 45.304 45.100 0.069 0.000 0.632 482 G HN 0.716 nan 8.290 nan 0.000 0.529 483 D N 1.851 122.289 120.400 0.064 0.000 2.426 483 D HA 0.196 4.837 4.640 0.001 0.000 0.261 483 D C 0.077 176.378 176.300 0.002 0.000 1.245 483 D CA -0.750 53.274 54.000 0.039 0.000 0.917 483 D CB 1.142 41.989 40.800 0.077 0.000 1.123 483 D HN 0.277 nan 8.370 nan 0.000 0.508 484 P HA -0.087 nan 4.420 nan 0.000 0.231 484 P C 1.400 178.677 177.300 -0.039 0.000 1.158 484 P CA 0.470 63.552 63.100 -0.029 0.000 0.763 484 P CB 0.329 32.008 31.700 -0.035 0.000 0.805 485 L N -1.258 119.944 121.223 -0.035 0.000 2.509 485 L HA 0.065 4.405 4.340 0.001 0.000 0.222 485 L C 2.530 179.356 176.870 -0.072 0.000 1.123 485 L CA 0.200 55.022 54.840 -0.031 0.000 0.856 485 L CB -0.486 41.575 42.059 0.004 0.000 0.985 485 L HN -0.155 nan 8.230 nan 0.000 0.456 486 I N 0.769 121.272 120.570 -0.110 0.000 2.163 486 I HA -0.216 3.955 4.170 0.001 0.000 0.243 486 I C -0.364 175.636 176.117 -0.195 0.000 1.085 486 I CA 1.517 62.684 61.300 -0.221 0.000 1.347 486 I CB -1.256 36.608 38.000 -0.227 0.000 1.044 486 I HN 0.225 nan 8.210 nan 0.000 0.408 487 P HA -0.051 nan 4.420 nan 0.000 0.229 487 P C 1.529 178.782 177.300 -0.078 0.000 1.160 487 P CA 1.225 64.265 63.100 -0.101 0.000 0.777 487 P CB 0.040 31.698 31.700 -0.070 0.000 0.814 488 M N -2.357 117.206 119.600 -0.062 0.000 2.509 488 M HA 0.055 4.535 4.480 0.001 0.000 0.250 488 M C 0.542 176.839 176.300 -0.005 0.000 1.132 488 M CA 0.017 55.302 55.300 -0.025 0.000 1.080 488 M CB 0.019 32.619 32.600 -0.000 0.000 1.408 488 M HN -0.079 nan 8.290 nan 0.000 0.484 489 C N 2.202 121.476 119.300 -0.042 0.000 2.499 489 C HA 0.238 4.699 4.460 0.001 0.000 0.386 489 C C -1.199 173.777 174.990 -0.023 0.000 1.293 489 C CA -1.587 57.422 59.018 -0.014 0.000 1.884 489 C CB 0.423 28.095 27.740 -0.114 0.000 2.509 489 C HN 0.250 nan 8.230 nan 0.000 0.566 490 P HA -0.066 nan 4.420 nan 0.000 0.220 490 P C 1.337 178.624 177.300 -0.021 0.000 1.148 490 P CA 1.495 64.640 63.100 0.075 0.000 0.803 490 P CB 0.070 31.879 31.700 0.182 0.000 0.782 491 I N -1.672 118.798 120.570 -0.167 0.000 2.406 491 I HA -0.145 4.025 4.170 0.001 0.000 0.249 491 I C 2.019 177.994 176.117 -0.236 0.000 1.122 491 I CA 1.048 62.120 61.300 -0.381 0.000 1.431 491 I CB -0.463 37.157 38.000 -0.634 0.000 1.087 491 I HN -0.172 nan 8.210 nan 0.000 0.424 492 V N 0.792 120.553 119.914 -0.257 0.000 2.379 492 V HA -0.213 3.907 4.120 0.001 0.000 0.245 492 V C 2.077 178.055 176.094 -0.193 0.000 1.044 492 V CA 1.599 63.719 62.300 -0.299 0.000 1.036 492 V CB -0.610 30.924 31.823 -0.483 0.000 0.664 492 V HN 0.347 nan 8.190 nan 0.000 0.453 493 K N 0.954 121.270 120.400 -0.140 0.000 2.555 493 K HA -0.037 4.284 4.320 0.001 0.000 0.193 493 K C 2.051 178.620 176.600 -0.052 0.000 1.032 493 K CA 0.999 57.232 56.287 -0.090 0.000 1.004 493 K CB -0.158 32.307 32.500 -0.059 0.000 0.804 493 K HN 0.646 nan 8.250 nan 0.000 0.496 494 S N 0.295 115.970 115.700 -0.042 0.000 2.515 494 S HA 0.004 4.475 4.470 0.001 0.000 0.231 494 S C 0.776 175.365 174.600 -0.018 0.000 0.987 494 S CA 0.160 58.366 58.200 0.010 0.000 0.936 494 S CB -0.269 62.965 63.200 0.057 0.000 0.766 494 S HN 0.126 nan 8.310 nan 0.000 0.528 495 I N 1.752 122.278 120.570 -0.074 0.000 2.304 495 I HA 0.395 4.565 4.170 0.001 0.000 0.291 495 I C 1.298 177.338 176.117 -0.129 0.000 1.018 495 I CA -0.477 60.749 61.300 -0.125 0.000 1.260 495 I CB 1.440 39.321 38.000 -0.198 0.000 1.390 495 I HN 0.174 nan 8.210 nan 0.000 0.475 496 A N 5.174 127.930 122.820 -0.107 0.000 1.929 496 A HA -0.124 4.197 4.320 0.001 0.000 0.216 496 A C 1.128 178.645 177.584 -0.111 0.000 1.176 496 A CA 0.931 52.919 52.037 -0.082 0.000 0.628 496 A CB -0.440 18.537 19.000 -0.038 0.000 0.816 496 A HN 0.797 nan 8.150 nan 0.000 0.444 497 N N 0.033 118.624 118.700 -0.182 0.000 2.430 497 N HA 0.268 5.008 4.740 0.001 0.000 0.265 497 N C -2.124 173.237 175.510 -0.248 0.000 1.100 497 N CA -1.466 51.461 53.050 -0.206 0.000 0.961 497 N CB 1.259 39.565 38.487 -0.302 0.000 1.075 497 N HN -0.042 nan 8.380 nan 0.000 0.478 498 P HA -0.100 nan 4.420 nan 0.000 0.220 498 P C 0.076 177.298 177.300 -0.130 0.000 1.148 498 P CA 1.085 64.109 63.100 -0.126 0.000 0.803 498 P CB 0.267 31.925 31.700 -0.070 0.000 0.782 499 E N -0.628 119.501 120.200 -0.119 0.000 2.274 499 E HA -0.029 4.321 4.350 0.001 0.000 0.194 499 E C 1.915 178.428 176.600 -0.145 0.000 0.996 499 E CA 0.793 57.172 56.400 -0.034 0.000 0.840 499 E CB -0.319 29.468 29.700 0.144 0.000 0.772 499 E HN 0.197 nan 8.360 nan 0.000 0.491 500 A N 0.557 123.049 122.820 -0.547 0.000 2.021 500 A HA -0.022 4.299 4.320 0.001 0.000 0.216 500 A C 2.324 179.691 177.584 -0.362 0.000 1.163 500 A CA 0.372 51.927 52.037 -0.802 0.000 0.676 500 A CB -0.097 17.977 19.000 -1.544 0.000 0.818 500 A HN 0.097 nan 8.150 nan 0.000 0.453 501 V N 0.152 119.904 119.914 -0.270 0.000 2.427 501 V HA -0.225 3.896 4.120 0.001 0.000 0.248 501 V C 2.599 178.646 176.094 -0.079 0.000 1.051 501 V CA 1.788 63.986 62.300 -0.170 0.000 1.048 501 V CB -0.654 31.062 31.823 -0.177 0.000 0.666 501 V HN 0.513 nan 8.190 nan 0.000 0.456 502 Q N -0.252 119.513 119.800 -0.057 0.000 2.170 502 Q HA -0.224 4.117 4.340 0.001 0.000 0.203 502 Q C 2.225 178.259 176.000 0.057 0.000 0.976 502 Q CA 1.416 57.223 55.803 0.007 0.000 0.858 502 Q CB -0.282 28.466 28.738 0.018 0.000 0.907 502 Q HN 0.674 nan 8.270 nan 0.000 0.433 503 Q N -0.218 119.621 119.800 0.065 0.000 2.369 503 Q HA 0.001 4.342 4.340 0.001 0.000 0.206 503 Q C 1.634 177.745 176.000 0.185 0.000 0.963 503 Q CA 0.440 56.308 55.803 0.107 0.000 0.894 503 Q CB 0.223 29.037 28.738 0.127 0.000 0.965 503 Q HN 0.349 nan 8.270 nan 0.000 0.475 504 L N 0.088 121.415 121.223 0.173 0.000 2.592 504 L HA 0.195 4.535 4.340 0.001 0.000 0.227 504 L C 0.374 177.313 176.870 0.115 0.000 1.127 504 L CA -0.100 54.877 54.840 0.229 0.000 0.884 504 L CB 0.407 42.584 42.059 0.198 0.000 1.065 504 L HN 0.087 nan 8.230 nan 0.000 0.457 505 I N 0.986 121.628 120.570 0.119 0.000 2.304 505 I HA 0.248 4.419 4.170 0.001 0.000 0.291 505 I C 0.602 176.764 176.117 0.076 0.000 1.018 505 I CA -0.328 61.002 61.300 0.051 0.000 1.260 505 I CB 1.304 39.341 38.000 0.062 0.000 1.390 505 I HN -0.043 nan 8.210 nan 0.000 0.475 506 A N 7.973 130.756 122.820 -0.063 0.000 2.409 506 A HA 0.428 4.748 4.320 0.001 0.000 0.262 506 A C -0.052 177.690 177.584 0.262 0.000 1.113 506 A CA -0.549 51.533 52.037 0.076 0.000 0.790 506 A CB 0.307 19.202 19.000 -0.175 0.000 1.046 506 A HN 0.565 nan 8.150 nan 0.000 0.496 507 K N 1.712 122.277 120.400 0.275 0.000 2.118 507 K HA 0.322 4.643 4.320 0.001 0.000 0.267 507 K C -0.572 176.114 176.600 0.142 0.000 0.991 507 K CA -0.809 55.609 56.287 0.218 0.000 0.916 507 K CB 1.673 34.246 32.500 0.122 0.000 1.041 507 K HN 0.582 nan 8.250 nan 0.000 0.455 508 L N 2.325 123.531 121.223 -0.029 0.000 2.477 508 L HA 0.023 4.363 4.340 0.001 0.000 0.272 508 L C -0.166 176.579 176.870 -0.209 0.000 1.157 508 L CA 0.668 55.277 54.840 -0.384 0.000 0.889 508 L CB 0.030 41.930 42.059 -0.266 0.000 1.158 508 L HN 0.430 nan 8.230 nan 0.000 0.473 509 D N 5.384 125.641 120.400 -0.239 0.000 2.477 509 D HA 0.153 4.794 4.640 0.001 0.000 0.239 509 D C 0.782 177.020 176.300 -0.102 0.000 1.102 509 D CA -0.310 53.627 54.000 -0.104 0.000 0.901 509 D CB 0.843 41.619 40.800 -0.040 0.000 1.026 509 D HN 0.522 nan 8.370 nan 0.000 0.515 510 M N 1.491 121.040 119.600 -0.085 0.000 2.394 510 M HA -0.043 4.438 4.480 0.001 0.000 0.264 510 M C 1.233 177.509 176.300 -0.040 0.000 1.073 510 M CA 0.560 55.822 55.300 -0.064 0.000 1.111 510 M CB -0.363 32.205 32.600 -0.052 0.000 1.401 510 M HN 0.337 nan 8.290 nan 0.000 0.448 511 N N 0.461 119.141 118.700 -0.034 0.000 2.270 511 N HA -0.115 4.626 4.740 0.001 0.000 0.181 511 N C 1.099 176.595 175.510 -0.024 0.000 1.016 511 N CA 0.954 53.990 53.050 -0.024 0.000 0.870 511 N CB -0.304 38.171 38.487 -0.020 0.000 0.979 511 N HN 0.330 nan 8.380 nan 0.000 0.431 512 N N 0.537 119.223 118.700 -0.023 0.000 2.336 512 N HA 0.138 4.879 4.740 0.001 0.000 0.189 512 N C -0.414 175.091 175.510 -0.007 0.000 1.113 512 N CA -0.176 52.864 53.050 -0.017 0.000 0.858 512 N CB 0.227 38.709 38.487 -0.009 0.000 0.970 512 N HN 0.145 nan 8.380 nan 0.000 0.471 513 A N 0.157 122.968 122.820 -0.015 0.000 2.407 513 A HA 0.327 4.648 4.320 0.001 0.000 0.248 513 A C -0.094 177.489 177.584 -0.002 0.000 1.082 513 A CA -0.281 51.751 52.037 -0.008 0.000 0.785 513 A CB 0.164 19.150 19.000 -0.023 0.000 1.020 513 A HN 0.230 nan 8.150 nan 0.000 0.489 514 N N 2.072 120.776 118.700 0.008 0.000 2.462 514 N HA 0.390 5.131 4.740 0.001 0.000 0.242 514 N C -2.826 172.687 175.510 0.005 0.000 1.010 514 N CA -1.462 51.593 53.050 0.008 0.000 0.939 514 N CB 0.906 39.403 38.487 0.017 0.000 1.127 514 N HN 0.295 nan 8.380 nan 0.000 0.509 515 P HA 0.023 nan 4.420 nan 0.000 0.264 515 P C 0.294 177.595 177.300 0.001 0.000 1.183 515 P CA 0.140 63.239 63.100 -0.002 0.000 0.763 515 P CB 0.416 32.115 31.700 -0.003 0.000 0.807 516 M N -0.089 119.511 119.600 0.000 0.000 2.856 516 M HA -0.235 4.246 4.480 0.001 0.000 0.189 516 M C 0.245 176.548 176.300 0.004 0.000 0.612 516 M CA 1.310 56.611 55.300 0.001 0.000 0.673 516 M CB -2.201 30.399 32.600 0.001 0.000 2.440 516 M HN 0.497 nan 8.290 nan 0.000 0.437 517 D N -0.620 119.784 120.400 0.006 0.000 3.001 517 D HA 0.289 4.930 4.640 0.001 0.000 0.183 517 D C 0.025 176.334 176.300 0.015 0.000 1.502 517 D CA 1.474 55.480 54.000 0.011 0.000 1.490 517 D CB 0.686 41.494 40.800 0.014 0.000 1.274 517 D HN 0.560 nan 8.370 nan 0.000 0.269 518 C N 0.916 120.228 119.300 0.020 0.000 2.994 518 C HA 0.821 5.281 4.460 0.001 0.000 0.305 518 C C 0.086 175.094 174.990 0.030 0.000 1.251 518 C CA -1.232 57.804 59.018 0.031 0.000 1.478 518 C CB 0.341 28.110 27.740 0.048 0.000 1.922 518 C HN 0.381 nan 8.230 nan 0.000 0.472 519 L N 1.792 123.039 121.223 0.040 0.000 2.488 519 L HA 0.788 5.128 4.340 0.001 0.000 0.249 519 L C 0.685 177.586 176.870 0.052 0.000 1.151 519 L CA -0.029 54.822 54.840 0.019 0.000 0.806 519 L CB 1.059 43.125 42.059 0.012 0.000 1.261 519 L HN 1.089 nan 8.230 nan 0.000 0.484 520 A N -0.028 122.781 122.820 -0.019 0.000 2.549 520 A HA 0.711 5.032 4.320 0.001 0.000 0.297 520 A C -1.935 175.596 177.584 -0.089 0.000 1.061 520 A CA -0.345 51.719 52.037 0.045 0.000 0.690 520 A CB 1.167 20.187 19.000 0.034 0.000 1.287 520 A HN 0.472 nan 8.150 nan 0.000 0.402 521 Y N 0.012 120.404 120.300 0.153 0.000 2.462 521 Y HA 0.700 5.250 4.550 0.001 0.000 0.346 521 Y C 0.288 176.275 175.900 0.144 0.000 0.976 521 Y CA -0.428 57.772 58.100 0.166 0.000 1.044 521 Y CB 2.273 40.879 38.460 0.244 0.000 1.230 521 Y HN 0.796 nan 8.280 nan 0.000 0.455 522 R N 2.625 123.284 120.500 0.264 0.000 2.393 522 R HA 0.576 4.917 4.340 0.001 0.000 0.310 522 R C -2.248 174.221 176.300 0.283 0.000 0.968 522 R CA -0.463 55.757 56.100 0.201 0.000 0.867 522 R CB 0.548 30.918 30.300 0.117 0.000 1.124 522 R HN 0.537 nan 8.270 nan 0.000 0.450 523 F N 4.351 124.331 119.950 0.050 0.000 2.828 523 F HA 0.388 4.915 4.527 0.000 0.000 0.355 523 F C -1.420 174.408 175.800 0.046 0.000 1.200 523 F CA -1.133 56.871 58.000 0.007 0.000 1.062 523 F CB 1.222 40.179 39.000 -0.071 0.000 1.351 523 F HN 0.551 nan 8.300 nan 0.000 0.504 524 D N 6.595 126.803 120.400 -0.321 0.000 2.225 524 D HA 0.409 5.050 4.640 0.001 0.000 0.248 524 D C -0.037 175.919 176.300 -0.574 0.000 1.096 524 D CA 0.241 54.049 54.000 -0.320 0.000 0.863 524 D CB 2.132 42.829 40.800 -0.172 0.000 1.156 524 D HN 0.410 nan 8.370 nan 0.000 0.450 525 I N 1.526 121.846 120.570 -0.416 0.000 2.377 525 I HA 0.229 4.399 4.170 0.001 0.000 0.293 525 I C -0.276 175.732 176.117 -0.181 0.000 0.987 525 I CA -0.899 60.172 61.300 -0.382 0.000 1.185 525 I CB 1.871 39.691 38.000 -0.300 0.000 1.341 525 I HN -0.078 nan 8.210 nan 0.000 0.455 526 V N 7.248 127.081 119.914 -0.136 0.000 2.378 526 V HA 0.435 4.556 4.120 0.001 0.000 0.288 526 V C 0.160 176.239 176.094 -0.024 0.000 1.016 526 V CA -0.497 61.760 62.300 -0.071 0.000 0.840 526 V CB 1.293 33.073 31.823 -0.072 0.000 0.994 526 V HN 0.508 nan 8.190 nan 0.000 0.431 527 L N 3.725 124.950 121.223 0.003 0.000 2.416 527 L HA 0.617 4.958 4.340 0.001 0.000 0.263 527 L C 0.724 177.629 176.870 0.057 0.000 1.065 527 L CA -1.067 53.796 54.840 0.039 0.000 0.798 527 L CB 0.871 42.959 42.059 0.048 0.000 1.267 527 L HN 0.496 nan 8.230 nan 0.000 0.467 528 R N 0.255 120.806 120.500 0.085 0.000 2.585 528 R HA 0.108 4.449 4.340 0.001 0.000 0.275 528 R C 0.217 176.650 176.300 0.222 0.000 1.018 528 R CA -0.025 56.154 56.100 0.131 0.000 1.072 528 R CB 0.069 30.463 30.300 0.157 0.000 0.953 528 R HN 0.789 nan 8.270 nan 0.000 0.419 529 G N 2.133 111.007 108.800 0.124 0.000 2.313 529 G HA2 -0.040 3.921 3.960 0.001 0.000 0.250 529 G HA3 -0.040 3.921 3.960 0.001 0.000 0.250 529 G C -0.507 174.600 174.900 0.346 0.000 1.281 529 G CA -0.294 44.905 45.100 0.166 0.000 0.917 529 G HN 0.561 nan 8.290 nan 0.000 0.501 530 Q N 1.317 121.307 119.800 0.317 0.000 2.257 530 Q HA 0.565 4.905 4.340 0.001 0.000 0.255 530 Q C 0.241 176.166 176.000 -0.125 0.000 0.920 530 Q CA -0.833 54.925 55.803 -0.075 0.000 0.927 530 Q CB 0.882 29.584 28.738 -0.059 0.000 1.229 530 Q HN 0.774 nan 8.270 nan 0.000 0.433 531 R N 0.062 120.395 120.500 -0.278 0.000 2.774 531 R HA 0.722 5.063 4.340 0.001 0.000 0.272 531 R C -1.252 174.860 176.300 -0.314 0.000 1.000 531 R CA -0.907 55.011 56.100 -0.303 0.000 0.906 531 R CB 0.681 30.833 30.300 -0.247 0.000 1.227 531 R HN 0.400 nan 8.270 nan 0.000 0.468 532 K N 0.515 120.750 120.400 -0.275 0.000 2.202 532 K HA 0.284 4.605 4.320 0.001 0.000 0.264 532 K C 0.276 176.695 176.600 -0.301 0.000 1.010 532 K CA 0.003 56.145 56.287 -0.241 0.000 0.940 532 K CB 0.270 32.663 32.500 -0.179 0.000 0.983 532 K HN 0.787 nan 8.250 nan 0.000 0.475 533 T N -0.122 114.285 114.554 -0.245 0.000 2.919 533 T HA 0.465 4.816 4.350 0.001 0.000 0.302 533 T C -0.036 174.538 174.700 -0.210 0.000 1.031 533 T CA 0.054 62.006 62.100 -0.247 0.000 1.127 533 T CB 0.017 68.803 68.868 -0.137 0.000 0.952 533 T HN 1.065 nan 8.240 nan 0.000 0.540 534 H N -0.124 118.882 119.070 -0.107 0.000 2.954 534 H HA 0.449 5.006 4.556 0.001 0.000 0.361 534 H C -0.269 175.011 175.328 -0.080 0.000 1.122 534 H CA -2.720 53.187 56.048 -0.234 0.000 1.217 534 H CB -0.144 29.472 29.762 -0.244 0.000 1.776 534 H HN 0.650 nan 8.280 nan 0.000 0.533 535 F N -1.050 118.988 119.950 0.146 0.000 3.084 535 F HA -0.254 4.273 4.527 0.001 0.000 0.286 535 F C 0.175 176.014 175.800 0.066 0.000 0.855 535 F CA 1.108 59.151 58.000 0.071 0.000 1.091 535 F CB -1.410 37.602 39.000 0.021 0.000 1.177 535 F HN 0.655 nan 8.300 nan 0.000 0.542 536 E N 0.976 121.264 120.200 0.146 0.000 2.283 536 E HA 0.209 4.560 4.350 0.001 0.000 0.278 536 E C 0.707 177.348 176.600 0.068 0.000 1.027 536 E CA -0.341 56.118 56.400 0.098 0.000 0.843 536 E CB 0.406 30.137 29.700 0.052 0.000 1.062 536 E HN 0.266 nan 8.360 nan 0.000 0.401 537 N N 0.773 119.510 118.700 0.063 0.000 2.741 537 N HA -0.241 4.499 4.740 0.001 0.000 0.251 537 N C -0.372 175.171 175.510 0.054 0.000 1.112 537 N CA 1.062 54.140 53.050 0.047 0.000 0.750 537 N CB -2.005 36.500 38.487 0.030 0.000 1.119 537 N HN 0.710 nan 8.380 nan 0.000 0.561 538 C N 0.000 119.348 119.300 0.080 0.000 2.653 538 C HA 0.000 4.461 4.460 0.001 0.000 0.325 538 C CA 0.000 59.075 59.018 0.095 0.000 1.963 538 C CB 0.000 27.777 27.740 0.062 0.000 2.134 538 C HN 0.000 nan 8.230 nan 0.000 0.568