REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ykl_1_F DATA FIRST_RESID 301 DATA SEQUENCE PAQDNSRFVI RDRNWHPKAL TPDYKTSIAR SPRQALVSIP QSISETTGPN DATA SEQUENCE FSHLGFGAHD HDLLLNFNNG GLPIGERIIV AGRVVDQYGK PVPNTLVEMW DATA SEQUENCE QANAGGRCRH KNDRYLAPLD PNFGGVGRCL TDSDGYYSFR TIKPGPYPWR DATA SEQUENCE NGPNDWRPAH IHFGISGPSI ATKLITQLYF EGDPLIPMCP IVKSIANPEA DATA SEQUENCE VQQLIAKLDM NNANPMDCLA YRFDIVLRGQ RKTHFENC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 301 P HA 0.000 nan 4.420 nan 0.000 0.216 301 P C 0.000 177.299 177.300 -0.002 0.000 1.155 301 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 301 P CB 0.000 31.698 31.700 -0.004 0.000 0.726 302 A N 0.271 123.089 122.820 -0.003 0.000 2.498 302 A HA 0.557 4.877 4.320 0.001 0.000 0.239 302 A C 0.522 178.109 177.584 0.006 0.000 1.068 302 A CA 0.902 52.940 52.037 0.002 0.000 0.766 302 A CB -0.428 18.571 19.000 -0.000 0.000 1.003 302 A HN 0.980 nan 8.150 nan 0.000 0.497 303 Q N 1.054 120.859 119.800 0.009 0.000 2.257 303 Q HA 0.510 4.851 4.340 0.001 0.000 0.262 303 Q C -0.515 175.494 176.000 0.016 0.000 0.997 303 Q CA -0.201 55.606 55.803 0.008 0.000 0.873 303 Q CB 0.964 29.702 28.738 -0.001 0.000 1.312 303 Q HN 0.892 nan 8.270 nan 0.000 0.450 304 D N 0.384 120.792 120.400 0.013 0.000 2.483 304 D HA 0.157 4.798 4.640 0.001 0.000 0.220 304 D C 0.057 176.357 176.300 0.000 0.000 1.173 304 D CA 0.048 54.060 54.000 0.020 0.000 0.964 304 D CB -0.122 40.690 40.800 0.020 0.000 1.046 304 D HN 0.637 nan 8.370 nan 0.000 0.517 305 N N 0.439 119.135 118.700 -0.006 0.000 2.159 305 N HA 0.123 4.863 4.740 0.001 0.000 0.217 305 N C -0.672 174.785 175.510 -0.090 0.000 1.223 305 N CA -0.546 52.478 53.050 -0.043 0.000 0.896 305 N CB 0.902 39.364 38.487 -0.043 0.000 1.064 305 N HN 0.001 nan 8.380 nan 0.000 0.518 306 S N -0.039 115.610 115.700 -0.085 0.000 2.568 306 S HA 0.606 5.076 4.470 0.001 0.000 0.293 306 S C -0.710 173.772 174.600 -0.198 0.000 1.089 306 S CA -0.925 57.143 58.200 -0.219 0.000 0.945 306 S CB 2.032 65.027 63.200 -0.341 0.000 1.077 306 S HN 0.038 nan 8.310 nan 0.000 0.485 307 R N 0.457 120.755 120.500 -0.336 0.000 2.854 307 R HA 0.608 4.948 4.340 0.001 0.000 0.271 307 R C -1.575 174.457 176.300 -0.447 0.000 0.996 307 R CA -0.613 55.376 56.100 -0.185 0.000 0.961 307 R CB 0.929 31.164 30.300 -0.108 0.000 1.182 307 R HN 0.556 nan 8.270 nan 0.000 0.479 308 F N -0.069 119.900 119.950 0.032 0.000 2.508 308 F HA 0.327 4.855 4.527 0.001 0.000 0.325 308 F C 0.534 176.369 175.800 0.058 0.000 1.090 308 F CA -1.001 57.032 58.000 0.055 0.000 0.945 308 F CB 1.553 40.579 39.000 0.044 0.000 1.156 308 F HN 0.005 nan 8.300 nan 0.000 0.463 309 V N 4.825 124.851 119.914 0.186 0.000 2.694 309 V HA -0.082 4.039 4.120 0.001 0.000 0.306 309 V C 0.679 176.841 176.094 0.113 0.000 1.054 309 V CA -0.283 62.081 62.300 0.107 0.000 1.161 309 V CB -0.230 31.601 31.823 0.012 0.000 0.916 309 V HN 0.355 nan 8.190 nan 0.000 0.490 310 I N 4.625 125.245 120.570 0.082 0.000 2.872 310 I HA 0.078 4.249 4.170 0.001 0.000 0.291 310 I C 1.022 177.184 176.117 0.075 0.000 1.216 310 I CA 0.427 61.774 61.300 0.079 0.000 1.424 310 I CB -0.219 37.818 38.000 0.063 0.000 1.351 310 I HN 0.647 nan 8.210 nan 0.000 0.592 311 R N 2.925 123.481 120.500 0.094 0.000 2.490 311 R HA 0.067 4.408 4.340 0.001 0.000 0.280 311 R C -0.131 176.254 176.300 0.142 0.000 1.077 311 R CA -0.450 55.733 56.100 0.139 0.000 1.065 311 R CB 0.430 30.816 30.300 0.144 0.000 1.003 311 R HN 0.459 nan 8.270 nan 0.000 0.470 312 D N 2.348 122.851 120.400 0.172 0.000 2.468 312 D HA 0.062 4.703 4.640 0.001 0.000 0.218 312 D C 0.371 176.830 176.300 0.265 0.000 1.155 312 D CA -0.083 54.005 54.000 0.147 0.000 0.924 312 D CB 0.557 41.376 40.800 0.032 0.000 1.029 312 D HN 0.351 nan 8.370 nan 0.000 0.515 313 R N 2.220 122.847 120.500 0.212 0.000 2.323 313 R HA 0.086 4.427 4.340 0.001 0.000 0.198 313 R C 0.877 177.294 176.300 0.196 0.000 0.988 313 R CA 0.239 56.472 56.100 0.222 0.000 1.041 313 R CB 0.303 30.685 30.300 0.137 0.000 0.926 313 R HN 0.317 nan 8.270 nan 0.000 0.476 314 N N -0.719 118.093 118.700 0.186 0.000 2.299 314 N HA -0.090 4.650 4.740 0.001 0.000 0.187 314 N C 0.746 176.385 175.510 0.216 0.000 1.099 314 N CA 0.314 53.459 53.050 0.159 0.000 0.867 314 N CB 0.254 38.820 38.487 0.132 0.000 0.974 314 N HN 0.393 nan 8.380 nan 0.000 0.477 315 W N 1.775 123.075 121.300 -0.000 0.000 2.539 315 W HA 0.017 4.676 4.660 -0.001 0.000 0.299 315 W C 0.502 176.963 176.519 -0.096 0.000 1.165 315 W CA 0.655 57.958 57.345 -0.071 0.000 1.400 315 W CB -0.284 29.094 29.460 -0.136 0.000 1.123 315 W HN -0.025 nan 8.180 nan 0.000 0.533 316 H N 1.683 120.889 119.070 0.226 0.000 2.822 316 H HA 0.041 4.598 4.556 0.002 0.000 0.373 316 H C -1.774 173.566 175.328 0.020 0.000 1.223 316 H CA -0.435 55.660 56.048 0.079 0.000 1.436 316 H CB -0.345 29.492 29.762 0.124 0.000 1.439 316 H HN -0.077 nan 8.280 nan 0.000 0.618 317 P HA 0.022 nan 4.420 nan 0.000 0.271 317 P C 0.061 177.427 177.300 0.111 0.000 1.216 317 P CA -0.241 62.911 63.100 0.086 0.000 0.771 317 P CB 1.101 32.848 31.700 0.079 0.000 0.864 318 K N 2.022 122.473 120.400 0.086 0.000 2.156 318 K HA 0.181 4.502 4.320 0.001 0.000 0.242 318 K C 1.601 178.245 176.600 0.073 0.000 1.033 318 K CA -0.083 56.251 56.287 0.078 0.000 0.878 318 K CB 0.175 32.712 32.500 0.062 0.000 1.057 318 K HN 0.454 nan 8.250 nan 0.000 0.505 319 A N 0.851 123.705 122.820 0.057 0.000 1.897 319 A HA -0.087 4.233 4.320 0.001 0.000 0.215 319 A C 0.829 178.435 177.584 0.037 0.000 1.181 319 A CA 0.876 52.940 52.037 0.046 0.000 0.620 319 A CB -0.128 18.890 19.000 0.029 0.000 0.821 319 A HN 0.411 nan 8.150 nan 0.000 0.443 320 L N 2.101 123.344 121.223 0.032 0.000 2.259 320 L HA 0.472 4.813 4.340 0.001 0.000 0.288 320 L C -0.358 176.536 176.870 0.039 0.000 1.051 320 L CA 0.522 55.376 54.840 0.022 0.000 0.824 320 L CB 0.584 42.652 42.059 0.014 0.000 1.206 320 L HN 0.221 nan 8.230 nan 0.000 0.429 321 T N 3.082 117.668 114.554 0.054 0.000 3.077 321 T HA 0.407 4.758 4.350 0.001 0.000 0.359 321 T C -2.067 172.683 174.700 0.084 0.000 1.108 321 T CA -1.413 60.736 62.100 0.083 0.000 1.170 321 T CB 1.004 69.952 68.868 0.133 0.000 1.045 321 T HN 0.395 nan 8.240 nan 0.000 0.505 322 P HA -0.061 nan 4.420 nan 0.000 0.221 322 P C 0.860 178.193 177.300 0.055 0.000 1.145 322 P CA 0.891 64.013 63.100 0.037 0.000 0.795 322 P CB 0.183 31.891 31.700 0.014 0.000 0.775 323 D N -2.288 118.160 120.400 0.080 0.000 2.312 323 D HA -0.103 4.538 4.640 0.001 0.000 0.211 323 D C 0.348 176.743 176.300 0.159 0.000 0.964 323 D CA 0.673 54.718 54.000 0.076 0.000 0.877 323 D CB -0.400 40.437 40.800 0.062 0.000 0.924 323 D HN 0.186 nan 8.370 nan 0.000 0.515 324 Y N 2.494 122.823 120.300 0.049 0.000 2.595 324 Y HA 0.169 4.719 4.550 0.001 0.000 0.347 324 Y C 1.087 177.029 175.900 0.070 0.000 1.025 324 Y CA -0.991 57.179 58.100 0.117 0.000 1.295 324 Y CB -0.054 38.487 38.460 0.136 0.000 1.147 324 Y HN -0.240 nan 8.280 nan 0.000 0.515 325 K N 1.817 122.311 120.400 0.157 0.000 2.097 325 K HA -0.106 4.215 4.320 0.001 0.000 0.206 325 K C 1.505 178.024 176.600 -0.135 0.000 1.049 325 K CA 1.823 58.093 56.287 -0.028 0.000 0.933 325 K CB 0.066 32.546 32.500 -0.034 0.000 0.717 325 K HN 0.496 nan 8.250 nan 0.000 0.442 326 T N 1.064 115.481 114.554 -0.229 0.000 2.962 326 T HA -0.107 4.243 4.350 0.001 0.000 0.270 326 T C 1.997 176.481 174.700 -0.361 0.000 1.088 326 T CA 1.444 63.398 62.100 -0.244 0.000 1.127 326 T CB -0.191 68.564 68.868 -0.188 0.000 0.883 326 T HN 0.375 nan 8.240 nan 0.000 0.493 327 S N 1.349 116.703 115.700 -0.577 0.000 2.474 327 S HA -0.031 4.440 4.470 0.001 0.000 0.235 327 S C 1.976 176.482 174.600 -0.157 0.000 0.997 327 S CA 0.422 58.403 58.200 -0.364 0.000 0.949 327 S CB -0.807 62.215 63.200 -0.296 0.000 0.766 327 S HN 0.558 nan 8.310 nan 0.000 0.517 328 I N 1.855 122.348 120.570 -0.128 0.000 2.163 328 I HA -0.148 4.023 4.170 0.001 0.000 0.243 328 I C 2.867 178.952 176.117 -0.054 0.000 1.085 328 I CA 1.571 62.830 61.300 -0.069 0.000 1.347 328 I CB -0.557 37.412 38.000 -0.052 0.000 1.044 328 I HN 0.487 nan 8.210 nan 0.000 0.408 329 A N 0.054 122.838 122.820 -0.060 0.000 2.275 329 A HA 0.138 4.459 4.320 0.001 0.000 0.212 329 A C 1.755 179.316 177.584 -0.038 0.000 1.201 329 A CA 0.100 52.113 52.037 -0.041 0.000 0.843 329 A CB -0.152 18.827 19.000 -0.035 0.000 0.873 329 A HN 0.301 nan 8.150 nan 0.000 0.492 330 R N 0.690 121.157 120.500 -0.054 0.000 2.696 330 R HA 0.186 4.526 4.340 0.001 0.000 0.355 330 R C -0.683 175.598 176.300 -0.032 0.000 1.138 330 R CA 0.284 56.359 56.100 -0.042 0.000 1.059 330 R CB 0.422 30.688 30.300 -0.056 0.000 1.380 330 R HN 0.464 nan 8.270 nan 0.000 0.578 331 S N 0.173 115.857 115.700 -0.026 0.000 2.500 331 S HA 0.586 5.057 4.470 0.001 0.000 0.301 331 S C -2.483 172.115 174.600 -0.004 0.000 1.092 331 S CA -1.698 56.495 58.200 -0.011 0.000 1.030 331 S CB 2.083 65.276 63.200 -0.011 0.000 1.031 331 S HN -0.082 nan 8.310 nan 0.000 0.483 332 P HA 0.409 nan 4.420 nan 0.000 0.272 332 P C 0.215 177.518 177.300 0.005 0.000 1.223 332 P CA -0.653 62.449 63.100 0.004 0.000 0.784 332 P CB 0.631 32.335 31.700 0.008 0.000 0.923 333 R N -0.226 120.277 120.500 0.004 0.000 2.254 333 R HA 0.130 4.470 4.340 0.001 0.000 0.193 333 R C 0.713 177.018 176.300 0.008 0.000 0.929 333 R CA 0.434 56.538 56.100 0.006 0.000 1.038 333 R CB 0.073 30.375 30.300 0.003 0.000 1.009 333 R HN 0.572 nan 8.270 nan 0.000 0.512 334 Q N 0.474 120.279 119.800 0.008 0.000 2.317 334 Q HA 0.394 4.735 4.340 0.001 0.000 0.229 334 Q C -0.212 175.795 176.000 0.013 0.000 0.984 334 Q CA -0.213 55.596 55.803 0.010 0.000 0.911 334 Q CB 0.862 29.605 28.738 0.009 0.000 1.217 334 Q HN 0.059 nan 8.270 nan 0.000 0.501 335 A N 1.427 124.255 122.820 0.014 0.000 2.371 335 A HA 0.390 4.710 4.320 0.001 0.000 0.257 335 A C 0.066 177.660 177.584 0.017 0.000 1.089 335 A CA -0.512 51.536 52.037 0.017 0.000 0.794 335 A CB 0.105 19.116 19.000 0.018 0.000 1.029 335 A HN 0.654 nan 8.150 nan 0.000 0.488 336 L N 1.570 122.805 121.223 0.019 0.000 2.483 336 L HA 0.122 4.462 4.340 0.001 0.000 0.276 336 L C -0.000 176.881 176.870 0.019 0.000 1.213 336 L CA -0.260 54.591 54.840 0.018 0.000 0.843 336 L CB 0.182 42.253 42.059 0.020 0.000 1.107 336 L HN 0.394 nan 8.230 nan 0.000 0.487 337 V N 2.251 122.176 119.914 0.017 0.000 2.509 337 V HA 0.161 4.282 4.120 0.001 0.000 0.284 337 V C 0.380 176.487 176.094 0.021 0.000 1.047 337 V CA -0.247 62.064 62.300 0.018 0.000 0.952 337 V CB 1.673 33.505 31.823 0.016 0.000 0.988 337 V HN 0.797 nan 8.190 nan 0.000 0.469 338 S N 5.775 121.489 115.700 0.023 0.000 2.525 338 S HA 0.722 5.192 4.470 0.001 0.000 0.278 338 S C -0.265 174.351 174.600 0.027 0.000 1.234 338 S CA -0.366 57.850 58.200 0.027 0.000 1.058 338 S CB 0.612 63.830 63.200 0.030 0.000 0.983 338 S HN 0.625 nan 8.310 nan 0.000 0.495 339 I N 0.458 121.045 120.570 0.029 0.000 2.969 339 I HA 0.703 4.874 4.170 0.001 0.000 0.307 339 I C -2.548 173.591 176.117 0.035 0.000 1.149 339 I CA -2.456 58.861 61.300 0.028 0.000 1.008 339 I CB 1.357 39.371 38.000 0.025 0.000 1.232 339 I HN 0.362 nan 8.210 nan 0.000 0.435 340 P HA 0.276 nan 4.420 nan 0.000 0.277 340 P C -1.302 176.027 177.300 0.048 0.000 1.271 340 P CA -0.377 62.749 63.100 0.044 0.000 0.795 340 P CB 0.612 32.336 31.700 0.040 0.000 1.101 341 Q N 0.023 119.859 119.800 0.059 0.000 2.274 341 Q HA 0.416 4.757 4.340 0.001 0.000 0.256 341 Q C 0.211 176.247 176.000 0.060 0.000 0.927 341 Q CA -0.283 55.563 55.803 0.071 0.000 0.939 341 Q CB 1.140 29.944 28.738 0.110 0.000 1.201 341 Q HN 0.563 nan 8.270 nan 0.000 0.426 342 S N 1.252 116.985 115.700 0.054 0.000 2.810 342 S HA 0.399 4.869 4.470 0.001 0.000 0.315 342 S C 0.758 175.386 174.600 0.047 0.000 1.138 342 S CA -0.853 57.373 58.200 0.043 0.000 0.889 342 S CB 0.455 63.674 63.200 0.031 0.000 1.236 342 S HN 0.752 nan 8.310 nan 0.000 0.548 343 I N 1.311 121.903 120.570 0.036 0.000 2.315 343 I HA -0.197 3.973 4.170 0.001 0.000 0.251 343 I C 2.092 178.226 176.117 0.028 0.000 1.125 343 I CA 1.626 62.946 61.300 0.034 0.000 1.392 343 I CB -0.352 37.661 38.000 0.023 0.000 1.065 343 I HN 0.730 nan 8.210 nan 0.000 0.424 344 S N 0.563 116.276 115.700 0.022 0.000 2.356 344 S HA -0.224 4.246 4.470 0.001 0.000 0.223 344 S C 1.703 176.307 174.600 0.007 0.000 1.032 344 S CA 1.854 60.062 58.200 0.012 0.000 1.005 344 S CB -0.282 62.924 63.200 0.011 0.000 0.867 344 S HN 0.540 nan 8.310 nan 0.000 0.449 345 E N 0.521 120.729 120.200 0.013 0.000 2.285 345 E HA -0.019 4.332 4.350 0.001 0.000 0.194 345 E C 1.952 178.544 176.600 -0.013 0.000 0.997 345 E CA 1.194 57.593 56.400 -0.003 0.000 0.845 345 E CB -0.126 29.585 29.700 0.018 0.000 0.782 345 E HN 0.665 nan 8.360 nan 0.000 0.491 346 T N -2.163 112.424 114.554 0.055 0.000 3.086 346 T HA 0.102 4.453 4.350 0.001 0.000 0.250 346 T C 0.716 175.492 174.700 0.126 0.000 1.074 346 T CA 0.040 62.233 62.100 0.154 0.000 0.988 346 T CB -0.156 68.885 68.868 0.288 0.000 0.988 346 T HN 0.092 nan 8.240 nan 0.000 0.530 347 T N -1.801 112.775 114.554 0.036 0.000 2.926 347 T HA 0.828 5.179 4.350 0.001 0.000 0.289 347 T C -0.006 174.680 174.700 -0.024 0.000 1.054 347 T CA -0.539 61.575 62.100 0.023 0.000 1.015 347 T CB 1.961 70.839 68.868 0.017 0.000 1.167 347 T HN 0.531 nan 8.240 nan 0.000 0.526 348 G N 0.331 109.111 108.800 -0.033 0.000 2.506 348 G HA2 0.637 4.597 3.960 0.001 0.000 0.292 348 G HA3 0.637 4.597 3.960 0.001 0.000 0.292 348 G C -3.178 171.665 174.900 -0.094 0.000 1.425 348 G CA -1.093 43.975 45.100 -0.053 0.000 0.788 348 G HN 0.783 nan 8.290 nan 0.000 0.490 349 P HA 0.273 nan 4.420 nan 0.000 0.275 349 P C -1.100 175.902 177.300 -0.496 0.000 1.228 349 P CA -0.450 62.415 63.100 -0.392 0.000 0.786 349 P CB 1.316 32.672 31.700 -0.574 0.000 0.927 350 N N 1.713 120.101 118.700 -0.520 0.000 2.392 350 N HA 0.212 4.952 4.740 0.001 0.000 0.283 350 N C -0.582 174.629 175.510 -0.499 0.000 1.003 350 N CA -0.531 52.307 53.050 -0.353 0.000 0.892 350 N CB 0.569 38.945 38.487 -0.186 0.000 1.193 350 N HN 0.203 nan 8.380 nan 0.000 0.487 351 F N 1.139 121.101 119.950 0.021 0.000 2.641 351 F HA 0.197 4.725 4.527 0.001 0.000 0.302 351 F C 2.061 177.864 175.800 0.005 0.000 1.098 351 F CA -0.308 57.710 58.000 0.030 0.000 1.318 351 F CB 0.402 39.476 39.000 0.122 0.000 1.035 351 F HN 0.422 nan 8.300 nan 0.000 0.551 352 S N -0.544 115.157 115.700 0.002 0.000 2.407 352 S HA -0.266 4.205 4.470 0.001 0.000 0.235 352 S C 1.129 175.503 174.600 -0.377 0.000 1.036 352 S CA 1.664 59.773 58.200 -0.152 0.000 1.013 352 S CB -0.520 62.495 63.200 -0.308 0.000 0.820 352 S HN 0.579 nan 8.310 nan 0.000 0.476 353 H N -0.742 118.389 119.070 0.102 0.000 2.520 353 H HA 0.382 4.939 4.556 0.001 0.000 0.284 353 H C 0.015 175.329 175.328 -0.023 0.000 1.037 353 H CA -0.623 55.453 56.048 0.046 0.000 1.168 353 H CB 0.126 29.899 29.762 0.019 0.000 1.497 353 H HN 0.159 nan 8.280 nan 0.000 0.547 354 L N 1.431 122.617 121.223 -0.060 0.000 2.461 354 L HA 0.280 4.621 4.340 0.001 0.000 0.272 354 L C 0.845 177.412 176.870 -0.506 0.000 1.197 354 L CA 0.077 54.755 54.840 -0.271 0.000 0.836 354 L CB 0.616 42.477 42.059 -0.332 0.000 1.105 354 L HN 0.199 nan 8.230 nan 0.000 0.477 355 G N 4.288 112.865 108.800 -0.371 0.000 2.404 355 G HA2 0.409 4.370 3.960 0.001 0.000 0.316 355 G HA3 0.409 4.370 3.960 0.001 0.000 0.316 355 G C -0.831 173.881 174.900 -0.313 0.000 1.074 355 G CA -0.402 44.553 45.100 -0.241 0.000 0.989 355 G HN 0.412 nan 8.290 nan 0.000 0.430 356 F N 1.708 121.684 119.950 0.044 0.000 2.399 356 F HA 0.466 4.994 4.527 0.001 0.000 0.342 356 F C 1.333 177.151 175.800 0.030 0.000 1.106 356 F CA -0.295 57.730 58.000 0.041 0.000 1.196 356 F CB 1.297 40.323 39.000 0.044 0.000 1.163 356 F HN 0.507 nan 8.300 nan 0.000 0.547 357 G N 0.745 109.660 108.800 0.192 0.000 2.569 357 G HA2 0.377 4.338 3.960 0.001 0.000 0.249 357 G HA3 0.377 4.338 3.960 0.001 0.000 0.249 357 G C 0.720 175.674 174.900 0.091 0.000 1.216 357 G CA -0.164 44.995 45.100 0.099 0.000 0.845 357 G HN 0.924 nan 8.290 nan 0.000 0.568 358 A N 0.277 123.063 122.820 -0.057 0.000 2.067 358 A HA -0.015 4.306 4.320 0.001 0.000 0.219 358 A C 1.619 179.114 177.584 -0.147 0.000 1.158 358 A CA 1.148 53.100 52.037 -0.141 0.000 0.661 358 A CB -0.250 18.551 19.000 -0.331 0.000 0.801 358 A HN 0.639 nan 8.150 nan 0.000 0.452 359 H N -0.566 118.602 119.070 0.164 0.000 2.542 359 H HA 0.116 4.672 4.556 0.001 0.000 0.283 359 H C 0.434 175.819 175.328 0.096 0.000 1.059 359 H CA -0.098 56.005 56.048 0.091 0.000 1.162 359 H CB 0.087 29.877 29.762 0.046 0.000 1.539 359 H HN 0.406 nan 8.280 nan 0.000 0.543 360 D N 0.158 120.736 120.400 0.297 0.000 2.221 360 D HA -0.141 4.499 4.640 0.001 0.000 0.204 360 D C 1.620 178.126 176.300 0.343 0.000 0.982 360 D CA 1.200 55.377 54.000 0.296 0.000 0.857 360 D CB -0.101 40.895 40.800 0.327 0.000 0.934 360 D HN 0.763 nan 8.370 nan 0.000 0.475 361 H N -2.404 116.808 119.070 0.236 0.000 2.586 361 H HA 0.255 4.811 4.556 0.001 0.000 0.273 361 H C -0.186 175.353 175.328 0.353 0.000 0.997 361 H CA -0.395 55.858 56.048 0.341 0.000 1.177 361 H CB 0.338 30.157 29.762 0.095 0.000 1.471 361 H HN -0.213 nan 8.280 nan 0.000 0.538 362 D N 1.115 121.345 120.400 -0.284 0.000 2.472 362 D HA 0.094 4.735 4.640 0.001 0.000 0.234 362 D C 0.330 176.637 176.300 0.011 0.000 1.088 362 D CA -0.539 53.357 54.000 -0.173 0.000 0.882 362 D CB 1.099 41.728 40.800 -0.285 0.000 1.037 362 D HN 0.243 nan 8.370 nan 0.000 0.520 363 L N 3.381 124.659 121.223 0.091 0.000 2.552 363 L HA 0.012 4.353 4.340 0.001 0.000 0.227 363 L C 1.843 178.810 176.870 0.162 0.000 1.146 363 L CA 0.400 55.295 54.840 0.093 0.000 0.858 363 L CB 0.023 42.160 42.059 0.130 0.000 0.969 363 L HN 0.427 nan 8.230 nan 0.000 0.451 364 L N -1.218 120.083 121.223 0.129 0.000 2.395 364 L HA -0.003 4.338 4.340 0.001 0.000 0.218 364 L C 1.593 178.500 176.870 0.062 0.000 1.130 364 L CA 1.479 56.392 54.840 0.123 0.000 0.826 364 L CB -0.323 41.777 42.059 0.069 0.000 0.941 364 L HN 0.226 nan 8.230 nan 0.000 0.451 365 L N -1.263 119.959 121.223 -0.002 0.000 3.039 365 L HA 0.188 4.528 4.340 0.001 0.000 0.269 365 L C 1.285 178.144 176.870 -0.018 0.000 1.169 365 L CA 0.015 54.810 54.840 -0.076 0.000 0.986 365 L CB -0.102 41.764 42.059 -0.322 0.000 1.377 365 L HN 0.225 nan 8.230 nan 0.000 0.575 366 N N -0.079 118.660 118.700 0.064 0.000 2.398 366 N HA -0.105 4.635 4.740 0.001 0.000 0.188 366 N C 1.159 176.746 175.510 0.128 0.000 1.122 366 N CA 0.432 53.552 53.050 0.117 0.000 0.866 366 N CB -0.033 38.539 38.487 0.143 0.000 0.970 366 N HN 0.317 nan 8.380 nan 0.000 0.462 367 F N 0.943 120.870 119.950 -0.038 0.000 2.490 367 F HA 0.353 4.881 4.527 0.001 0.000 0.280 367 F C 0.131 175.922 175.800 -0.015 0.000 1.030 367 F CA -0.401 57.570 58.000 -0.049 0.000 1.367 367 F CB -0.222 38.716 39.000 -0.103 0.000 1.131 367 F HN 0.000 nan 8.300 nan 0.000 0.632 368 N N 1.951 120.706 118.700 0.091 0.000 2.596 368 N HA -0.274 4.467 4.740 0.001 0.000 0.299 368 N C -0.880 174.588 175.510 -0.069 0.000 1.361 368 N CA 0.587 53.654 53.050 0.028 0.000 0.708 368 N CB -0.216 38.274 38.487 0.005 0.000 1.039 368 N HN 0.380 nan 8.380 nan 0.000 0.496 369 N N 2.562 121.266 118.700 0.007 0.000 2.571 369 N HA 0.201 4.941 4.740 0.001 0.000 0.298 369 N C 0.694 176.218 175.510 0.024 0.000 1.671 369 N CA 0.629 53.678 53.050 -0.003 0.000 0.900 369 N CB 0.839 39.340 38.487 0.023 0.000 1.365 369 N HN 0.814 nan 8.380 nan 0.000 0.493 370 G N -0.561 108.248 108.800 0.015 0.000 2.175 370 G HA2 -0.164 3.797 3.960 0.001 0.000 0.244 370 G HA3 -0.164 3.797 3.960 0.001 0.000 0.244 370 G C 0.320 175.235 174.900 0.025 0.000 0.982 370 G CA -0.068 45.041 45.100 0.015 0.000 0.641 370 G HN 0.722 nan 8.290 nan 0.000 0.527 371 G N -1.445 107.379 108.800 0.041 0.000 2.554 371 G HA2 0.656 4.617 3.960 0.001 0.000 0.306 371 G HA3 0.656 4.617 3.960 0.001 0.000 0.306 371 G C -1.426 173.509 174.900 0.058 0.000 1.320 371 G CA -0.644 44.481 45.100 0.042 0.000 0.800 371 G HN 0.665 nan 8.290 nan 0.000 0.481 372 L N 1.291 122.543 121.223 0.048 0.000 2.399 372 L HA 0.506 4.847 4.340 0.001 0.000 0.266 372 L C -1.831 175.079 176.870 0.066 0.000 1.114 372 L CA -2.022 52.852 54.840 0.057 0.000 0.804 372 L CB 0.522 42.602 42.059 0.034 0.000 1.146 372 L HN 0.227 nan 8.230 nan 0.000 0.451 373 P HA 0.255 nan 4.420 nan 0.000 0.272 373 P C -0.490 176.794 177.300 -0.027 0.000 1.223 373 P CA -0.119 63.012 63.100 0.051 0.000 0.784 373 P CB 0.536 32.269 31.700 0.055 0.000 0.923 374 I N 1.317 121.853 120.570 -0.058 0.000 2.440 374 I HA 0.643 4.814 4.170 0.001 0.000 0.294 374 I C 1.006 177.051 176.117 -0.120 0.000 0.995 374 I CA 0.614 61.875 61.300 -0.065 0.000 1.306 374 I CB 0.855 38.827 38.000 -0.047 0.000 1.407 374 I HN 0.570 nan 8.210 nan 0.000 0.501 375 G N 4.197 112.935 108.800 -0.103 0.000 2.351 375 G HA2 -0.016 3.944 3.960 0.001 0.000 0.353 375 G HA3 -0.016 3.944 3.960 0.001 0.000 0.353 375 G C -1.342 173.500 174.900 -0.096 0.000 1.358 375 G CA -1.001 44.022 45.100 -0.129 0.000 0.995 375 G HN 0.536 nan 8.290 nan 0.000 0.611 376 E N 0.553 120.696 120.200 -0.095 0.000 2.299 376 E HA 0.299 4.650 4.350 0.001 0.000 0.272 376 E C 0.476 177.056 176.600 -0.034 0.000 1.043 376 E CA 0.007 56.372 56.400 -0.057 0.000 0.895 376 E CB 0.697 30.356 29.700 -0.068 0.000 1.011 376 E HN 0.370 nan 8.360 nan 0.000 0.432 377 R N 3.382 123.882 120.500 -0.001 0.000 2.298 377 R HA 0.375 4.716 4.340 0.001 0.000 0.310 377 R C 0.033 176.377 176.300 0.073 0.000 1.068 377 R CA -0.022 56.095 56.100 0.028 0.000 0.957 377 R CB 0.166 30.484 30.300 0.030 0.000 1.003 377 R HN 0.501 nan 8.270 nan 0.000 0.454 378 I N -0.820 119.819 120.570 0.114 0.000 2.752 378 I HA 0.447 4.618 4.170 0.001 0.000 0.295 378 I C -0.857 175.389 176.117 0.215 0.000 1.219 378 I CA -1.352 60.061 61.300 0.189 0.000 1.030 378 I CB 1.709 39.888 38.000 0.298 0.000 1.259 378 I HN 0.227 nan 8.210 nan 0.000 0.423 379 I N 5.005 125.703 120.570 0.214 0.000 2.428 379 I HA 0.393 4.564 4.170 0.001 0.000 0.289 379 I C 0.034 176.342 176.117 0.318 0.000 1.019 379 I CA -0.904 60.531 61.300 0.226 0.000 1.351 379 I CB 1.571 39.660 38.000 0.149 0.000 1.412 379 I HN 0.375 nan 8.210 nan 0.000 0.513 380 V N 5.933 126.082 119.914 0.393 0.000 2.350 380 V HA 0.778 4.899 4.120 0.001 0.000 0.285 380 V C 0.127 176.484 176.094 0.438 0.000 1.014 380 V CA -0.442 62.145 62.300 0.479 0.000 0.831 380 V CB 1.280 33.447 31.823 0.574 0.000 1.000 380 V HN 0.925 nan 8.190 nan 0.000 0.433 381 A N 3.722 126.670 122.820 0.213 0.000 2.515 381 A HA 1.076 5.397 4.320 0.001 0.000 0.296 381 A C -0.036 177.379 177.584 -0.281 0.000 1.094 381 A CA -0.032 51.901 52.037 -0.173 0.000 0.718 381 A CB 2.277 21.230 19.000 -0.078 0.000 1.307 381 A HN 1.379 nan 8.150 nan 0.000 0.408 382 G N -0.131 108.284 108.800 -0.643 0.000 2.341 382 G HA2 0.541 4.501 3.960 0.001 0.000 0.299 382 G HA3 0.541 4.501 3.960 0.001 0.000 0.299 382 G C -1.599 173.152 174.900 -0.249 0.000 1.274 382 G CA -0.733 44.222 45.100 -0.242 0.000 0.853 382 G HN 0.731 nan 8.290 nan 0.000 0.493 383 R N -1.058 119.367 120.500 -0.125 0.000 2.807 383 R HA 0.686 5.027 4.340 0.001 0.000 0.276 383 R C -1.222 175.037 176.300 -0.068 0.000 0.979 383 R CA -0.673 55.273 56.100 -0.257 0.000 0.928 383 R CB 2.407 32.420 30.300 -0.478 0.000 1.191 383 R HN 0.352 nan 8.270 nan 0.000 0.471 384 V N 4.466 124.350 119.914 -0.050 0.000 2.347 384 V HA 0.339 4.459 4.120 0.001 0.000 0.280 384 V C 0.187 176.246 176.094 -0.060 0.000 1.021 384 V CA -0.516 61.770 62.300 -0.024 0.000 0.847 384 V CB 1.213 33.059 31.823 0.038 0.000 0.990 384 V HN 0.573 nan 8.190 nan 0.000 0.444 385 V N 1.582 121.464 119.914 -0.054 0.000 3.181 385 V HA 0.843 4.963 4.120 0.001 0.000 0.314 385 V C -0.492 175.605 176.094 0.006 0.000 1.173 385 V CA -0.848 61.432 62.300 -0.033 0.000 1.052 385 V CB 2.159 33.954 31.823 -0.046 0.000 1.123 385 V HN 0.759 nan 8.190 nan 0.000 0.454 386 D N -0.682 119.740 120.400 0.038 0.000 2.549 386 D HA 0.273 4.914 4.640 0.001 0.000 0.270 386 D C 0.664 176.977 176.300 0.022 0.000 1.181 386 D CA -0.576 53.464 54.000 0.066 0.000 1.070 386 D CB 1.168 42.051 40.800 0.138 0.000 1.154 386 D HN 0.580 nan 8.370 nan 0.000 0.602 387 Q N -1.418 118.367 119.800 -0.025 0.000 2.364 387 Q HA -0.102 4.239 4.340 0.001 0.000 0.207 387 Q C 0.740 176.609 176.000 -0.218 0.000 0.970 387 Q CA 1.000 56.704 55.803 -0.164 0.000 0.888 387 Q CB -0.229 28.343 28.738 -0.275 0.000 0.951 387 Q HN 0.514 nan 8.270 nan 0.000 0.469 388 Y N -1.151 119.133 120.300 -0.026 0.000 2.466 388 Y HA 0.156 4.707 4.550 0.002 0.000 0.272 388 Y C 1.558 177.441 175.900 -0.028 0.000 1.169 388 Y CA 0.359 58.442 58.100 -0.029 0.000 1.285 388 Y CB 0.760 39.202 38.460 -0.031 0.000 1.078 388 Y HN 0.190 nan 8.280 nan 0.000 0.523 389 G N 0.451 109.292 108.800 0.067 0.000 2.176 389 G HA2 -0.314 3.647 3.960 0.001 0.000 0.253 389 G HA3 -0.314 3.647 3.960 0.001 0.000 0.253 389 G C 0.352 175.271 174.900 0.031 0.000 0.979 389 G CA -0.004 45.115 45.100 0.031 0.000 0.641 389 G HN 0.298 nan 8.290 nan 0.000 0.530 390 K N 1.649 122.082 120.400 0.055 0.000 2.297 390 K HA 0.425 4.746 4.320 0.001 0.000 0.286 390 K C -2.016 174.590 176.600 0.009 0.000 1.053 390 K CA -1.725 54.581 56.287 0.032 0.000 0.940 390 K CB 1.145 33.675 32.500 0.049 0.000 1.019 390 K HN 0.098 nan 8.250 nan 0.000 0.475 391 P HA -0.005 nan 4.420 nan 0.000 0.270 391 P C -0.857 176.434 177.300 -0.014 0.000 1.223 391 P CA -0.351 62.720 63.100 -0.049 0.000 0.785 391 P CB 0.588 32.243 31.700 -0.076 0.000 0.923 392 V N 2.997 122.904 119.914 -0.013 0.000 2.289 392 V HA 0.268 4.389 4.120 0.001 0.000 0.272 392 V C -1.945 174.161 176.094 0.021 0.000 1.026 392 V CA -1.670 60.645 62.300 0.025 0.000 0.807 392 V CB 1.022 32.873 31.823 0.047 0.000 1.044 392 V HN 0.592 nan 8.190 nan 0.000 0.443 393 P HA 0.259 nan 4.420 nan 0.000 0.276 393 P C -0.090 177.237 177.300 0.044 0.000 1.244 393 P CA -0.174 62.942 63.100 0.026 0.000 0.801 393 P CB 0.527 32.241 31.700 0.023 0.000 1.006 394 N N -2.491 116.236 118.700 0.045 0.000 2.716 394 N HA -0.156 4.585 4.740 0.001 0.000 0.250 394 N C -0.201 175.371 175.510 0.103 0.000 1.033 394 N CA 1.047 54.134 53.050 0.062 0.000 0.727 394 N CB -1.909 36.608 38.487 0.051 0.000 0.950 394 N HN 0.443 nan 8.380 nan 0.000 0.541 395 T N -0.020 114.597 114.554 0.105 0.000 2.943 395 T HA 0.612 4.962 4.350 0.001 0.000 0.284 395 T C -0.417 174.376 174.700 0.156 0.000 1.015 395 T CA -0.748 61.442 62.100 0.149 0.000 1.042 395 T CB 1.095 70.033 68.868 0.117 0.000 1.055 395 T HN 0.228 nan 8.240 nan 0.000 0.500 396 L N 4.289 125.631 121.223 0.197 0.000 2.275 396 L HA 0.670 5.011 4.340 0.001 0.000 0.288 396 L C -1.045 175.881 176.870 0.093 0.000 1.046 396 L CA -0.237 54.673 54.840 0.116 0.000 0.805 396 L CB 0.936 42.976 42.059 -0.030 0.000 1.193 396 L HN 0.353 nan 8.230 nan 0.000 0.426 397 V N 4.916 124.890 119.914 0.100 0.000 2.435 397 V HA 0.547 4.668 4.120 0.001 0.000 0.290 397 V C -0.208 175.993 176.094 0.179 0.000 1.030 397 V CA -0.630 61.754 62.300 0.140 0.000 0.881 397 V CB 1.487 33.369 31.823 0.098 0.000 0.983 397 V HN 0.819 nan 8.190 nan 0.000 0.445 398 E N 4.271 124.530 120.200 0.098 0.000 2.312 398 E HA 0.838 5.189 4.350 0.001 0.000 0.267 398 E C -1.007 175.501 176.600 -0.153 0.000 0.894 398 E CA -0.936 55.492 56.400 0.047 0.000 0.773 398 E CB 2.554 32.307 29.700 0.088 0.000 1.241 398 E HN 0.726 nan 8.360 nan 0.000 0.432 399 M N 0.093 119.523 119.600 -0.284 0.000 2.413 399 M HA 0.673 5.154 4.480 0.001 0.000 0.287 399 M C -2.082 174.125 176.300 -0.156 0.000 1.186 399 M CA -0.648 54.304 55.300 -0.580 0.000 0.927 399 M CB 0.998 32.755 32.600 -1.406 0.000 1.715 399 M HN 0.570 nan 8.290 nan 0.000 0.478 400 W N 1.018 122.151 121.300 -0.278 0.000 3.062 400 W HA 0.912 5.574 4.660 0.002 0.000 0.336 400 W C -1.609 174.859 176.519 -0.085 0.000 1.224 400 W CA -0.490 56.745 57.345 -0.182 0.000 1.159 400 W CB 1.018 30.393 29.460 -0.142 0.000 1.454 400 W HN 1.166 nan 8.180 nan 0.000 0.569 401 Q N 0.911 120.738 119.800 0.045 0.000 2.829 401 Q HA 0.706 5.046 4.340 0.001 0.000 0.296 401 Q C -1.228 174.825 176.000 0.088 0.000 0.893 401 Q CA -1.143 54.649 55.803 -0.019 0.000 0.772 401 Q CB 1.248 29.947 28.738 -0.065 0.000 1.489 401 Q HN 0.917 nan 8.270 nan 0.000 0.420 402 A N 1.103 123.945 122.820 0.038 0.000 2.250 402 A HA 0.563 4.884 4.320 0.001 0.000 0.283 402 A C -0.095 177.548 177.584 0.098 0.000 1.206 402 A CA 0.177 52.257 52.037 0.072 0.000 0.840 402 A CB -0.200 18.812 19.000 0.020 0.000 1.220 402 A HN 0.849 nan 8.150 nan 0.000 0.505 403 N N -1.494 117.220 118.700 0.024 0.000 2.418 403 N HA 0.408 5.149 4.740 0.001 0.000 0.283 403 N C 0.772 176.162 175.510 -0.200 0.000 1.267 403 N CA 0.196 53.129 53.050 -0.195 0.000 0.975 403 N CB 0.114 38.526 38.487 -0.126 0.000 1.167 403 N HN 0.633 nan 8.380 nan 0.000 0.581 404 A N -1.557 121.109 122.820 -0.257 0.000 2.131 404 A HA 0.049 4.370 4.320 0.001 0.000 0.220 404 A C 1.600 179.144 177.584 -0.067 0.000 1.158 404 A CA 1.564 53.498 52.037 -0.172 0.000 0.665 404 A CB -1.385 17.506 19.000 -0.183 0.000 0.795 404 A HN 0.828 nan 8.150 nan 0.000 0.460 405 G N -2.805 105.987 108.800 -0.013 0.000 3.393 405 G HA2 0.411 4.372 3.960 0.001 0.000 0.255 405 G HA3 0.411 4.372 3.960 0.001 0.000 0.255 405 G C 1.044 176.068 174.900 0.206 0.000 1.097 405 G CA 0.471 45.619 45.100 0.080 0.000 0.780 405 G HN 1.509 nan 8.290 nan 0.000 0.540 406 G N 0.017 108.913 108.800 0.161 0.000 2.176 406 G HA2 -0.291 3.670 3.960 0.001 0.000 0.253 406 G HA3 -0.291 3.670 3.960 0.001 0.000 0.253 406 G C 0.568 175.561 174.900 0.155 0.000 0.979 406 G CA 0.371 45.625 45.100 0.256 0.000 0.641 406 G HN 0.741 nan 8.290 nan 0.000 0.530 407 R N 0.337 120.915 120.500 0.131 0.000 2.340 407 R HA 0.596 4.937 4.340 0.001 0.000 0.300 407 R C 0.469 176.757 176.300 -0.020 0.000 1.069 407 R CA 0.068 56.202 56.100 0.056 0.000 0.984 407 R CB 0.263 30.586 30.300 0.038 0.000 1.003 407 R HN 0.315 nan 8.270 nan 0.000 0.459 408 C N 4.269 123.520 119.300 -0.082 0.000 2.466 408 C HA 0.403 4.863 4.460 0.001 0.000 0.379 408 C C 0.562 175.554 174.990 0.002 0.000 1.251 408 C CA -0.601 58.390 59.018 -0.044 0.000 2.263 408 C CB 0.171 27.862 27.740 -0.081 0.000 2.511 408 C HN 0.891 nan 8.230 nan 0.000 0.573 409 R N 3.498 124.001 120.500 0.004 0.000 3.266 409 R HA 0.213 4.554 4.340 0.001 0.000 0.224 409 R C -0.464 175.875 176.300 0.065 0.000 1.525 409 R CA 0.160 56.252 56.100 -0.014 0.000 1.364 409 R CB -0.620 29.609 30.300 -0.118 0.000 1.276 409 R HN 0.843 nan 8.270 nan 0.000 0.660 410 H N 1.177 120.221 119.070 -0.045 0.000 2.974 410 H HA 0.143 4.700 4.556 0.001 0.000 0.366 410 H C -0.015 175.298 175.328 -0.025 0.000 1.155 410 H CA -0.685 55.340 56.048 -0.039 0.000 1.186 410 H CB 1.534 31.268 29.762 -0.046 0.000 1.799 410 H HN 0.149 nan 8.280 nan 0.000 0.541 411 K N 2.187 122.620 120.400 0.054 0.000 2.077 411 K HA -0.214 4.107 4.320 0.001 0.000 0.213 411 K C 1.370 178.086 176.600 0.193 0.000 1.051 411 K CA 2.608 58.945 56.287 0.082 0.000 0.929 411 K CB -0.105 32.378 32.500 -0.029 0.000 0.715 411 K HN 0.617 nan 8.250 nan 0.000 0.451 412 N N 0.328 119.267 118.700 0.398 0.000 2.459 412 N HA -0.101 4.640 4.740 0.001 0.000 0.181 412 N C -0.137 175.413 175.510 0.066 0.000 1.046 412 N CA 0.256 53.413 53.050 0.179 0.000 0.904 412 N CB 0.048 38.601 38.487 0.109 0.000 0.964 412 N HN 0.142 nan 8.380 nan 0.000 0.444 413 D N 1.019 121.455 120.400 0.059 0.000 2.352 413 D HA 0.059 4.700 4.640 0.001 0.000 0.245 413 D C 0.151 176.480 176.300 0.049 0.000 1.224 413 D CA -0.185 53.818 54.000 0.005 0.000 0.879 413 D CB 0.420 41.190 40.800 -0.050 0.000 1.057 413 D HN -0.040 nan 8.370 nan 0.000 0.491 414 R N 3.497 124.034 120.500 0.062 0.000 2.515 414 R HA 0.043 4.383 4.340 0.001 0.000 0.294 414 R C 0.045 176.414 176.300 0.116 0.000 1.021 414 R CA -0.695 55.444 56.100 0.066 0.000 1.081 414 R CB -1.102 29.229 30.300 0.051 0.000 1.263 414 R HN 0.440 nan 8.270 nan 0.000 0.557 415 Y N 2.952 123.235 120.300 -0.030 0.000 2.788 415 Y HA -0.135 4.416 4.550 0.001 0.000 0.341 415 Y C 1.617 177.517 175.900 -0.000 0.000 1.258 415 Y CA -0.309 57.779 58.100 -0.020 0.000 1.503 415 Y CB 0.829 39.264 38.460 -0.041 0.000 1.325 415 Y HN 0.083 nan 8.280 nan 0.000 0.614 416 L N 3.005 123.959 121.223 -0.448 0.000 2.599 416 L HA 0.376 4.717 4.340 0.001 0.000 0.230 416 L C 0.644 177.236 176.870 -0.462 0.000 1.141 416 L CA 0.646 55.270 54.840 -0.360 0.000 0.877 416 L CB -1.739 40.221 42.059 -0.165 0.000 1.009 416 L HN 0.610 nan 8.230 nan 0.000 0.447 417 A N 3.002 125.320 122.820 -0.836 0.000 2.450 417 A HA 0.529 4.850 4.320 0.001 0.000 0.255 417 A C -2.081 175.363 177.584 -0.234 0.000 1.096 417 A CA -0.982 50.767 52.037 -0.480 0.000 0.778 417 A CB -0.445 18.286 19.000 -0.447 0.000 1.031 417 A HN 0.265 nan 8.150 nan 0.000 0.494 418 P HA 0.295 nan 4.420 nan 0.000 0.276 418 P C -0.397 176.876 177.300 -0.044 0.000 1.252 418 P CA -0.378 62.676 63.100 -0.076 0.000 0.802 418 P CB 0.663 32.329 31.700 -0.056 0.000 1.035 419 L N 0.977 122.185 121.223 -0.024 0.000 2.467 419 L HA 0.141 4.482 4.340 0.001 0.000 0.270 419 L C 1.089 177.960 176.870 0.000 0.000 1.205 419 L CA 0.230 55.064 54.840 -0.009 0.000 0.828 419 L CB -0.086 41.971 42.059 -0.003 0.000 1.101 419 L HN 0.371 nan 8.230 nan 0.000 0.479 420 D N 3.581 123.987 120.400 0.010 0.000 2.412 420 D HA 0.179 4.820 4.640 0.001 0.000 0.224 420 D C -1.590 174.747 176.300 0.063 0.000 1.093 420 D CA -2.132 51.887 54.000 0.031 0.000 0.850 420 D CB 1.514 42.329 40.800 0.024 0.000 1.046 420 D HN 0.180 nan 8.370 nan 0.000 0.507 421 P HA -0.137 nan 4.420 nan 0.000 0.220 421 P C 0.061 177.523 177.300 0.270 0.000 1.144 421 P CA 1.028 64.223 63.100 0.159 0.000 0.800 421 P CB 0.279 32.048 31.700 0.115 0.000 0.772 422 N N -2.227 116.610 118.700 0.227 0.000 2.214 422 N HA 0.174 4.914 4.740 0.001 0.000 0.214 422 N C -0.395 175.323 175.510 0.346 0.000 1.132 422 N CA -0.276 52.961 53.050 0.311 0.000 0.856 422 N CB 0.061 38.662 38.487 0.190 0.000 1.020 422 N HN 0.105 nan 8.380 nan 0.000 0.509 423 F N -0.902 119.000 119.950 -0.080 0.000 2.540 423 F HA 0.581 5.109 4.527 0.001 0.000 0.317 423 F C 0.927 176.252 175.800 -0.793 0.000 1.104 423 F CA -0.825 57.025 58.000 -0.250 0.000 0.913 423 F CB 1.714 40.614 39.000 -0.167 0.000 1.170 423 F HN -0.091 nan 8.300 nan 0.000 0.450 424 G N 1.253 109.229 108.800 -1.372 0.000 2.798 424 G HA2 0.371 4.331 3.960 0.001 0.000 0.200 424 G HA3 0.371 4.331 3.960 0.001 0.000 0.200 424 G C 0.860 175.215 174.900 -0.908 0.000 1.092 424 G CA 0.199 44.532 45.100 -1.279 0.000 0.800 424 G HN 1.627 nan 8.290 nan 0.000 0.566 425 G N -0.973 107.064 108.800 -1.272 0.000 2.141 425 G HA2 -0.054 3.907 3.960 0.001 0.000 0.195 425 G HA3 -0.054 3.907 3.960 0.001 0.000 0.195 425 G C -0.254 174.496 174.900 -0.249 0.000 1.012 425 G CA 0.044 44.730 45.100 -0.690 0.000 0.696 425 G HN 1.018 nan 8.290 nan 0.000 0.508 426 V N -0.389 119.397 119.914 -0.215 0.000 2.656 426 V HA 0.943 5.064 4.120 0.001 0.000 0.307 426 V C 0.584 176.640 176.094 -0.064 0.000 1.051 426 V CA -0.015 62.238 62.300 -0.079 0.000 0.893 426 V CB 1.903 33.704 31.823 -0.037 0.000 0.999 426 V HN 1.123 nan 8.190 nan 0.000 0.426 427 G N 3.549 112.290 108.800 -0.098 0.000 2.660 427 G HA2 0.841 4.802 3.960 0.001 0.000 0.294 427 G HA3 0.841 4.802 3.960 0.001 0.000 0.294 427 G C -1.300 173.686 174.900 0.143 0.000 1.369 427 G CA -0.975 44.140 45.100 0.024 0.000 0.912 427 G HN 0.840 nan 8.290 nan 0.000 0.479 428 R N -1.570 119.147 120.500 0.362 0.000 2.808 428 R HA 0.843 5.184 4.340 0.001 0.000 0.272 428 R C -1.386 175.134 176.300 0.367 0.000 0.995 428 R CA -0.872 55.436 56.100 0.347 0.000 0.917 428 R CB 1.734 32.191 30.300 0.261 0.000 1.217 428 R HN 0.786 nan 8.270 nan 0.000 0.471 429 C N 2.215 121.600 119.300 0.142 0.000 3.046 429 C HA 0.513 4.974 4.460 0.001 0.000 0.388 429 C C -1.479 173.364 174.990 -0.245 0.000 1.041 429 C CA -0.718 58.175 59.018 -0.208 0.000 1.241 429 C CB 1.418 28.941 27.740 -0.362 0.000 1.638 429 C HN 0.879 nan 8.230 nan 0.000 0.539 430 L N 5.244 126.189 121.223 -0.462 0.000 2.312 430 L HA 0.671 5.011 4.340 0.001 0.000 0.281 430 L C 1.007 177.810 176.870 -0.113 0.000 1.070 430 L CA 0.810 55.510 54.840 -0.234 0.000 0.805 430 L CB 1.823 43.691 42.059 -0.319 0.000 1.174 430 L HN 0.922 nan 8.230 nan 0.000 0.434 431 T N 0.175 114.730 114.554 0.002 0.000 2.882 431 T HA 0.426 4.777 4.350 0.001 0.000 0.287 431 T C -0.000 174.712 174.700 0.021 0.000 1.014 431 T CA -0.650 61.477 62.100 0.045 0.000 1.049 431 T CB 0.809 69.722 68.868 0.074 0.000 1.001 431 T HN 0.669 nan 8.240 nan 0.000 0.525 432 D N 0.795 121.221 120.400 0.043 0.000 2.403 432 D HA 0.199 4.839 4.640 0.001 0.000 0.278 432 D C 1.403 177.731 176.300 0.046 0.000 1.230 432 D CA -0.624 53.402 54.000 0.044 0.000 1.062 432 D CB -0.378 40.461 40.800 0.064 0.000 1.119 432 D HN 0.370 nan 8.370 nan 0.000 0.557 433 S N -1.324 114.407 115.700 0.052 0.000 2.419 433 S HA -0.135 4.336 4.470 0.001 0.000 0.233 433 S C 0.767 175.393 174.600 0.043 0.000 1.016 433 S CA 1.411 59.637 58.200 0.044 0.000 0.974 433 S CB -0.424 62.805 63.200 0.047 0.000 0.786 433 S HN 0.503 nan 8.310 nan 0.000 0.492 434 D N -0.437 120.009 120.400 0.077 0.000 2.340 434 D HA 0.363 5.004 4.640 0.001 0.000 0.217 434 D C 1.208 177.410 176.300 -0.162 0.000 1.081 434 D CA 0.543 54.566 54.000 0.039 0.000 0.842 434 D CB 0.287 41.222 40.800 0.226 0.000 0.934 434 D HN 0.388 nan 8.370 nan 0.000 0.511 435 G N -0.103 108.614 108.800 -0.138 0.000 2.175 435 G HA2 -0.297 3.663 3.960 0.001 0.000 0.244 435 G HA3 -0.297 3.663 3.960 0.001 0.000 0.244 435 G C -0.114 174.599 174.900 -0.311 0.000 0.982 435 G CA -0.409 44.563 45.100 -0.214 0.000 0.641 435 G HN 0.318 nan 8.290 nan 0.000 0.527 436 Y N 0.449 120.753 120.300 0.006 0.000 2.309 436 Y HA 0.555 5.106 4.550 0.001 0.000 0.327 436 Y C 0.747 176.633 175.900 -0.024 0.000 1.172 436 Y CA 0.009 58.082 58.100 -0.045 0.000 1.280 436 Y CB 0.517 38.918 38.460 -0.099 0.000 1.234 436 Y HN 0.446 nan 8.280 nan 0.000 0.512 437 Y N -0.702 119.665 120.300 0.112 0.000 2.634 437 Y HA 0.845 5.396 4.550 0.001 0.000 0.340 437 Y C -0.870 174.998 175.900 -0.053 0.000 1.058 437 Y CA -1.629 56.450 58.100 -0.034 0.000 1.081 437 Y CB 1.656 40.085 38.460 -0.052 0.000 1.295 437 Y HN 0.480 nan 8.280 nan 0.000 0.487 438 S N 0.991 116.595 115.700 -0.160 0.000 2.537 438 S HA 0.796 5.267 4.470 0.001 0.000 0.270 438 S C -1.878 172.553 174.600 -0.281 0.000 1.142 438 S CA -0.727 57.371 58.200 -0.170 0.000 0.870 438 S CB 1.066 64.218 63.200 -0.079 0.000 1.112 438 S HN 0.653 nan 8.310 nan 0.000 0.466 439 F N 0.694 120.858 119.950 0.357 0.000 2.611 439 F HA 0.721 5.249 4.527 0.001 0.000 0.324 439 F C 0.421 176.351 175.800 0.217 0.000 1.061 439 F CA -0.957 57.221 58.000 0.296 0.000 0.954 439 F CB 2.040 41.194 39.000 0.257 0.000 1.301 439 F HN 0.680 nan 8.300 nan 0.000 0.482 440 R N 0.711 121.423 120.500 0.355 0.000 2.534 440 R HA 0.707 5.048 4.340 0.001 0.000 0.301 440 R C -1.054 175.385 176.300 0.231 0.000 0.961 440 R CA -0.134 56.109 56.100 0.238 0.000 0.871 440 R CB 2.043 32.425 30.300 0.137 0.000 1.170 440 R HN 0.871 nan 8.270 nan 0.000 0.446 441 T N 2.719 117.401 114.554 0.213 0.000 2.637 441 T HA 0.465 4.816 4.350 0.001 0.000 0.303 441 T C -1.375 173.395 174.700 0.117 0.000 1.288 441 T CA -0.640 61.589 62.100 0.215 0.000 1.040 441 T CB 0.653 69.661 68.868 0.233 0.000 1.644 441 T HN 0.486 nan 8.240 nan 0.000 0.480 442 I N 0.064 120.637 120.570 0.005 0.000 2.607 442 I HA 0.671 4.841 4.170 0.001 0.000 0.305 442 I C -0.017 176.005 176.117 -0.158 0.000 0.995 442 I CA -1.013 60.209 61.300 -0.131 0.000 1.148 442 I CB 0.983 38.803 38.000 -0.299 0.000 1.323 442 I HN 0.522 nan 8.210 nan 0.000 0.461 443 K N 4.600 124.879 120.400 -0.202 0.000 2.379 443 K HA 0.324 4.644 4.320 0.001 0.000 0.284 443 K C -2.272 174.134 176.600 -0.323 0.000 1.044 443 K CA -1.487 54.586 56.287 -0.357 0.000 0.974 443 K CB 0.476 32.691 32.500 -0.475 0.000 0.962 443 K HN 0.488 nan 8.250 nan 0.000 0.474 444 P HA 0.095 nan 4.420 nan 0.000 0.274 444 P C -0.315 176.886 177.300 -0.166 0.000 1.231 444 P CA -0.396 62.589 63.100 -0.192 0.000 0.790 444 P CB 1.097 32.712 31.700 -0.142 0.000 0.951 445 G N 1.866 110.627 108.800 -0.065 0.000 2.502 445 G HA2 0.526 4.487 3.960 0.001 0.000 0.305 445 G HA3 0.526 4.487 3.960 0.001 0.000 0.305 445 G C -2.552 172.417 174.900 0.114 0.000 1.190 445 G CA -1.556 43.546 45.100 0.003 0.000 0.933 445 G HN 0.341 nan 8.290 nan 0.000 0.503 446 P HA 0.230 nan 4.420 nan 0.000 0.273 446 P C -1.358 176.168 177.300 0.377 0.000 1.250 446 P CA 0.094 63.321 63.100 0.211 0.000 0.793 446 P CB 0.387 32.236 31.700 0.248 0.000 1.011 447 Y N -3.046 117.352 120.300 0.162 0.000 2.504 447 Y HA 0.640 5.191 4.550 0.002 0.000 0.344 447 Y C -2.972 172.741 175.900 -0.312 0.000 1.023 447 Y CA -3.293 54.727 58.100 -0.134 0.000 1.020 447 Y CB 0.996 39.319 38.460 -0.230 0.000 1.282 447 Y HN 0.159 nan 8.280 nan 0.000 0.454 448 P HA 0.166 nan 4.420 nan 0.000 0.277 448 P C -1.017 176.165 177.300 -0.197 0.000 1.240 448 P CA 0.187 62.698 63.100 -0.983 0.000 0.798 448 P CB 1.251 32.063 31.700 -1.479 0.000 0.979 449 W N 1.259 122.301 121.300 -0.431 0.000 3.038 449 W HA 0.447 5.107 4.660 0.000 0.000 0.347 449 W C -0.716 175.710 176.519 -0.156 0.000 1.219 449 W CA -1.298 55.935 57.345 -0.188 0.000 1.142 449 W CB 0.341 29.775 29.460 -0.043 0.000 1.484 449 W HN 0.156 nan 8.180 nan 0.000 0.586 450 R N 2.278 122.703 120.500 -0.124 0.000 4.138 450 R HA 0.084 4.425 4.340 0.001 0.000 0.206 450 R C -0.062 175.983 176.300 -0.426 0.000 1.667 450 R CA 0.071 56.023 56.100 -0.247 0.000 1.481 450 R CB -0.267 29.987 30.300 -0.077 0.000 1.388 450 R HN 0.513 nan 8.270 nan 0.000 0.776 451 N N 0.112 118.320 118.700 -0.821 0.000 2.528 451 N HA 0.108 4.849 4.740 0.001 0.000 0.208 451 N C 0.733 175.966 175.510 -0.463 0.000 1.218 451 N CA 0.285 52.844 53.050 -0.818 0.000 1.112 451 N CB 0.142 37.646 38.487 -1.639 0.000 1.423 451 N HN 0.287 nan 8.380 nan 0.000 0.497 452 G N -0.451 108.093 108.800 -0.428 0.000 2.588 452 G HA2 0.280 4.241 3.960 0.001 0.000 0.281 452 G HA3 0.280 4.241 3.960 0.001 0.000 0.281 452 G C -1.709 173.053 174.900 -0.230 0.000 1.236 452 G CA -0.688 44.264 45.100 -0.246 0.000 0.969 452 G HN 0.341 nan 8.290 nan 0.000 0.504 453 P HA -0.038 nan 4.420 nan 0.000 0.220 453 P C 0.610 177.861 177.300 -0.081 0.000 1.148 453 P CA 1.050 64.090 63.100 -0.101 0.000 0.803 453 P CB 0.337 32.005 31.700 -0.053 0.000 0.782 454 N N -0.081 118.590 118.700 -0.049 0.000 2.679 454 N HA 0.076 4.816 4.740 0.001 0.000 0.302 454 N C -1.391 174.174 175.510 0.092 0.000 1.941 454 N CA -0.200 52.888 53.050 0.063 0.000 0.875 454 N CB -0.279 38.300 38.487 0.153 0.000 1.278 454 N HN -0.232 nan 8.380 nan 0.000 0.490 455 D N 0.222 120.521 120.400 -0.168 0.000 2.168 455 D HA 0.296 4.937 4.640 0.001 0.000 0.246 455 D C -0.622 175.606 176.300 -0.120 0.000 1.050 455 D CA 0.112 54.054 54.000 -0.096 0.000 0.857 455 D CB 0.830 41.417 40.800 -0.355 0.000 1.169 455 D HN 0.245 nan 8.370 nan 0.000 0.453 456 W N 2.072 123.493 121.300 0.202 0.000 2.538 456 W HA 0.294 4.954 4.660 0.001 0.000 0.322 456 W C 0.351 176.948 176.519 0.130 0.000 1.028 456 W CA -0.869 56.586 57.345 0.183 0.000 1.228 456 W CB 1.092 30.589 29.460 0.061 0.000 1.356 456 W HN -0.110 nan 8.180 nan 0.000 0.452 457 R N 3.934 124.442 120.500 0.013 0.000 2.489 457 R HA 0.209 4.549 4.340 0.001 0.000 0.287 457 R C -2.018 174.226 176.300 -0.093 0.000 1.053 457 R CA -2.093 53.800 56.100 -0.345 0.000 1.036 457 R CB -0.244 29.478 30.300 -0.963 0.000 0.966 457 R HN 0.170 nan 8.270 nan 0.000 0.432 458 P HA 0.044 nan 4.420 nan 0.000 0.275 458 P C -0.666 176.746 177.300 0.186 0.000 1.270 458 P CA -0.420 62.733 63.100 0.089 0.000 0.791 458 P CB 0.367 32.120 31.700 0.088 0.000 1.089 459 A N 0.950 123.878 122.820 0.180 0.000 2.477 459 A HA 0.428 4.749 4.320 0.001 0.000 0.246 459 A C 0.402 178.147 177.584 0.270 0.000 1.078 459 A CA 0.416 52.535 52.037 0.138 0.000 0.770 459 A CB -0.689 18.319 19.000 0.014 0.000 1.011 459 A HN 0.873 nan 8.150 nan 0.000 0.494 460 H N -0.459 118.622 119.070 0.019 0.000 3.024 460 H HA 0.559 5.115 4.556 0.001 0.000 0.324 460 H C -2.125 173.067 175.328 -0.227 0.000 1.347 460 H CA -1.043 54.881 56.048 -0.205 0.000 1.182 460 H CB 0.659 30.101 29.762 -0.532 0.000 1.889 460 H HN 0.481 nan 8.280 nan 0.000 0.528 461 I N 2.294 122.660 120.570 -0.339 0.000 2.498 461 I HA 0.205 4.376 4.170 0.001 0.000 0.290 461 I C -0.144 175.707 176.117 -0.444 0.000 1.032 461 I CA -0.739 60.356 61.300 -0.342 0.000 1.073 461 I CB 2.056 39.947 38.000 -0.182 0.000 1.251 461 I HN 0.464 nan 8.210 nan 0.000 0.426 462 H N 5.619 124.309 119.070 -0.633 0.000 2.690 462 H HA 0.322 4.879 4.556 0.002 0.000 0.314 462 H C -1.047 173.828 175.328 -0.756 0.000 1.069 462 H CA 0.234 55.768 56.048 -0.856 0.000 1.436 462 H CB 1.059 29.711 29.762 -1.850 0.000 1.462 462 H HN 0.253 nan 8.280 nan 0.000 0.511 463 F N 0.405 120.115 119.950 -0.399 0.000 2.492 463 F HA 0.439 4.967 4.527 0.002 0.000 0.327 463 F C 0.860 176.657 175.800 -0.006 0.000 1.079 463 F CA -0.735 57.154 58.000 -0.185 0.000 0.967 463 F CB 2.132 41.105 39.000 -0.044 0.000 1.169 463 F HN 0.506 nan 8.300 nan 0.000 0.472 464 G N 2.682 111.631 108.800 0.248 0.000 2.609 464 G HA2 0.685 4.646 3.960 0.001 0.000 0.308 464 G HA3 0.685 4.646 3.960 0.001 0.000 0.308 464 G C -1.696 173.328 174.900 0.207 0.000 1.369 464 G CA -0.457 44.804 45.100 0.268 0.000 0.958 464 G HN 0.391 nan 8.290 nan 0.000 0.499 465 I N 1.467 122.143 120.570 0.177 0.000 2.545 465 I HA 0.324 4.494 4.170 0.001 0.000 0.292 465 I C 1.208 177.399 176.117 0.123 0.000 1.040 465 I CA -0.677 60.708 61.300 0.142 0.000 1.068 465 I CB 2.327 40.400 38.000 0.121 0.000 1.251 465 I HN 0.536 nan 8.210 nan 0.000 0.424 466 S N 3.476 119.256 115.700 0.134 0.000 2.387 466 S HA 0.430 4.901 4.470 0.001 0.000 0.221 466 S C 1.162 175.827 174.600 0.108 0.000 1.041 466 S CA 0.432 58.727 58.200 0.157 0.000 0.959 466 S CB -0.543 62.830 63.200 0.288 0.000 0.843 466 S HN 1.429 nan 8.310 nan 0.000 0.488 467 G N 2.305 111.171 108.800 0.109 0.000 2.697 467 G HA2 -0.176 3.784 3.960 0.001 0.000 0.240 467 G HA3 -0.176 3.784 3.960 0.001 0.000 0.240 467 G C -2.197 172.746 174.900 0.071 0.000 1.346 467 G CA -0.164 44.985 45.100 0.082 0.000 0.887 467 G HN 0.424 nan 8.290 nan 0.000 0.569 468 P HA 0.222 nan 4.420 nan 0.000 0.253 468 P C 0.397 177.691 177.300 -0.009 0.000 1.260 468 P CA 1.399 64.544 63.100 0.075 0.000 0.800 468 P CB 0.020 31.832 31.700 0.186 0.000 1.162 469 S N -0.904 114.716 115.700 -0.133 0.000 2.615 469 S HA 0.283 4.754 4.470 0.001 0.000 0.268 469 S C 0.759 175.256 174.600 -0.173 0.000 1.146 469 S CA -0.809 57.276 58.200 -0.192 0.000 0.818 469 S CB 0.039 63.006 63.200 -0.389 0.000 1.111 469 S HN -0.030 nan 8.310 nan 0.000 0.465 470 I N -1.010 119.487 120.570 -0.121 0.000 2.916 470 I HA 0.216 4.387 4.170 0.001 0.000 0.267 470 I C 1.962 178.005 176.117 -0.123 0.000 1.263 470 I CA 1.122 62.374 61.300 -0.080 0.000 1.471 470 I CB -0.623 37.354 38.000 -0.039 0.000 1.089 470 I HN 0.678 nan 8.210 nan 0.000 0.468 471 A N 1.826 124.499 122.820 -0.244 0.000 2.066 471 A HA -0.090 4.231 4.320 0.001 0.000 0.218 471 A C 2.360 179.783 177.584 -0.268 0.000 1.157 471 A CA 1.842 53.714 52.037 -0.275 0.000 0.670 471 A CB -0.909 17.877 19.000 -0.358 0.000 0.804 471 A HN 0.636 nan 8.150 nan 0.000 0.453 472 T N -2.825 111.540 114.554 -0.315 0.000 3.022 472 T HA 0.181 4.531 4.350 0.001 0.000 0.250 472 T C 0.795 175.467 174.700 -0.048 0.000 1.060 472 T CA 0.330 62.331 62.100 -0.165 0.000 1.013 472 T CB -0.276 68.507 68.868 -0.142 0.000 0.982 472 T HN 0.297 nan 8.240 nan 0.000 0.508 473 K N 1.548 121.925 120.400 -0.038 0.000 2.485 473 K HA 0.352 4.673 4.320 0.001 0.000 0.277 473 K C -0.801 175.823 176.600 0.040 0.000 0.990 473 K CA -0.318 55.982 56.287 0.022 0.000 0.994 473 K CB 0.083 32.601 32.500 0.030 0.000 0.906 473 K HN 0.317 nan 8.250 nan 0.000 0.488 474 L N 4.728 125.996 121.223 0.076 0.000 2.434 474 L HA 0.557 4.898 4.340 0.001 0.000 0.260 474 L C -1.636 175.313 176.870 0.133 0.000 0.983 474 L CA -0.714 54.183 54.840 0.094 0.000 0.820 474 L CB 1.779 43.904 42.059 0.110 0.000 1.361 474 L HN 0.655 nan 8.230 nan 0.000 0.410 475 I N 2.600 123.254 120.570 0.140 0.000 2.474 475 I HA 0.645 4.816 4.170 0.001 0.000 0.294 475 I C 0.086 176.296 176.117 0.156 0.000 1.005 475 I CA -0.124 61.286 61.300 0.183 0.000 1.113 475 I CB 1.606 39.738 38.000 0.220 0.000 1.289 475 I HN 0.738 nan 8.210 nan 0.000 0.436 476 T N 5.321 119.959 114.554 0.141 0.000 2.598 476 T HA 0.542 4.893 4.350 0.001 0.000 0.289 476 T C -1.563 173.105 174.700 -0.053 0.000 1.056 476 T CA -0.322 61.823 62.100 0.075 0.000 1.088 476 T CB 1.849 70.787 68.868 0.117 0.000 1.519 476 T HN 0.591 nan 8.240 nan 0.000 0.488 477 Q N 0.765 120.450 119.800 -0.191 0.000 2.345 477 Q HA 0.561 4.902 4.340 0.001 0.000 0.275 477 Q C -1.547 174.026 176.000 -0.711 0.000 1.063 477 Q CA -0.681 54.803 55.803 -0.531 0.000 0.819 477 Q CB 2.958 31.215 28.738 -0.801 0.000 1.356 477 Q HN 0.655 nan 8.270 nan 0.000 0.418 478 L N 2.383 123.042 121.223 -0.940 0.000 2.282 478 L HA 0.532 4.873 4.340 0.001 0.000 0.288 478 L C -1.557 174.623 176.870 -1.150 0.000 1.033 478 L CA -0.335 53.769 54.840 -1.227 0.000 0.807 478 L CB 0.465 41.688 42.059 -1.394 0.000 1.209 478 L HN 0.633 nan 8.230 nan 0.000 0.423 479 Y N 3.654 123.622 120.300 -0.552 0.000 2.618 479 Y HA 0.544 5.095 4.550 0.002 0.000 0.326 479 Y C -0.665 174.867 175.900 -0.615 0.000 1.168 479 Y CA -0.427 57.439 58.100 -0.390 0.000 1.269 479 Y CB 1.236 39.572 38.460 -0.207 0.000 1.388 479 Y HN 0.370 nan 8.280 nan 0.000 0.528 480 F N 0.189 120.128 119.950 -0.020 0.000 2.482 480 F HA 0.259 4.786 4.527 0.001 0.000 0.331 480 F C 0.103 175.909 175.800 0.010 0.000 1.115 480 F CA -1.366 56.559 58.000 -0.126 0.000 0.955 480 F CB 1.450 40.285 39.000 -0.275 0.000 1.136 480 F HN 0.406 nan 8.300 nan 0.000 0.452 481 E N 1.861 122.190 120.200 0.214 0.000 2.900 481 E HA 0.164 4.514 4.350 0.001 0.000 0.259 481 E C 1.283 177.986 176.600 0.171 0.000 0.918 481 E CA 1.353 57.871 56.400 0.196 0.000 0.960 481 E CB 0.179 30.033 29.700 0.257 0.000 0.908 481 E HN 0.946 nan 8.360 nan 0.000 0.511 482 G N 4.106 112.967 108.800 0.102 0.000 2.212 482 G HA2 -0.330 3.630 3.960 0.001 0.000 0.266 482 G HA3 -0.330 3.630 3.960 0.001 0.000 0.266 482 G C 0.140 175.074 174.900 0.055 0.000 0.978 482 G CA 0.239 45.381 45.100 0.071 0.000 0.632 482 G HN 0.754 nan 8.290 nan 0.000 0.537 483 D N 1.667 122.111 120.400 0.072 0.000 2.479 483 D HA 0.178 4.819 4.640 0.001 0.000 0.257 483 D C 0.071 176.374 176.300 0.005 0.000 1.230 483 D CA -0.687 53.340 54.000 0.046 0.000 0.912 483 D CB 1.090 41.940 40.800 0.084 0.000 1.130 483 D HN 0.275 nan 8.370 nan 0.000 0.515 484 P HA -0.090 nan 4.420 nan 0.000 0.230 484 P C 1.596 178.876 177.300 -0.034 0.000 1.158 484 P CA 0.471 63.556 63.100 -0.024 0.000 0.769 484 P CB 0.285 31.968 31.700 -0.029 0.000 0.807 485 L N -1.136 120.070 121.223 -0.029 0.000 2.376 485 L HA -0.030 4.311 4.340 0.001 0.000 0.219 485 L C 2.541 179.370 176.870 -0.069 0.000 1.133 485 L CA 0.477 55.303 54.840 -0.024 0.000 0.816 485 L CB -0.647 41.418 42.059 0.011 0.000 0.933 485 L HN -0.127 nan 8.230 nan 0.000 0.449 486 I N 0.949 121.456 120.570 -0.105 0.000 2.127 486 I HA -0.213 3.958 4.170 0.001 0.000 0.241 486 I C -0.310 175.685 176.117 -0.203 0.000 1.075 486 I CA 1.501 62.667 61.300 -0.224 0.000 1.334 486 I CB -1.280 36.584 38.000 -0.227 0.000 1.040 486 I HN 0.248 nan 8.210 nan 0.000 0.405 487 P HA -0.041 nan 4.420 nan 0.000 0.245 487 P C 1.282 178.536 177.300 -0.076 0.000 1.212 487 P CA 1.162 64.197 63.100 -0.108 0.000 0.774 487 P CB 0.167 31.821 31.700 -0.078 0.000 0.999 488 M N -1.440 118.125 119.600 -0.058 0.000 2.414 488 M HA 0.100 4.581 4.480 0.001 0.000 0.251 488 M C 0.749 177.045 176.300 -0.005 0.000 1.116 488 M CA -0.039 55.249 55.300 -0.019 0.000 1.056 488 M CB 0.278 32.883 32.600 0.009 0.000 1.388 488 M HN -0.106 nan 8.290 nan 0.000 0.487 489 C N 2.558 121.828 119.300 -0.050 0.000 2.627 489 C HA 0.159 4.619 4.460 0.001 0.000 0.404 489 C C -1.104 173.868 174.990 -0.030 0.000 1.340 489 C CA -1.453 57.548 59.018 -0.028 0.000 1.758 489 C CB 0.360 28.012 27.740 -0.147 0.000 2.501 489 C HN 0.282 nan 8.230 nan 0.000 0.588 490 P HA -0.073 nan 4.420 nan 0.000 0.216 490 P C 1.588 178.871 177.300 -0.028 0.000 1.153 490 P CA 1.525 64.662 63.100 0.061 0.000 0.848 490 P CB 0.026 31.819 31.700 0.156 0.000 0.787 491 I N -1.056 119.424 120.570 -0.149 0.000 2.208 491 I HA -0.218 3.952 4.170 0.001 0.000 0.245 491 I C 2.141 178.122 176.117 -0.227 0.000 1.097 491 I CA 1.426 62.509 61.300 -0.361 0.000 1.363 491 I CB -0.639 36.998 38.000 -0.605 0.000 1.051 491 I HN -0.180 nan 8.210 nan 0.000 0.413 492 V N 0.722 120.486 119.914 -0.250 0.000 2.427 492 V HA -0.241 3.880 4.120 0.001 0.000 0.248 492 V C 2.101 178.091 176.094 -0.173 0.000 1.051 492 V CA 1.655 63.790 62.300 -0.276 0.000 1.048 492 V CB -0.659 30.890 31.823 -0.458 0.000 0.666 492 V HN 0.404 nan 8.190 nan 0.000 0.456 493 K N 1.011 121.338 120.400 -0.122 0.000 2.555 493 K HA -0.063 4.257 4.320 0.001 0.000 0.193 493 K C 2.121 178.697 176.600 -0.041 0.000 1.032 493 K CA 1.134 57.374 56.287 -0.078 0.000 1.004 493 K CB -0.240 32.227 32.500 -0.054 0.000 0.804 493 K HN 0.620 nan 8.250 nan 0.000 0.496 494 S N 0.734 116.420 115.700 -0.022 0.000 2.507 494 S HA -0.061 4.410 4.470 0.001 0.000 0.235 494 S C 0.836 175.429 174.600 -0.012 0.000 0.988 494 S CA 0.336 58.551 58.200 0.025 0.000 0.944 494 S CB -0.340 62.907 63.200 0.077 0.000 0.762 494 S HN 0.165 nan 8.310 nan 0.000 0.526 495 I N 1.836 122.364 120.570 -0.070 0.000 2.312 495 I HA 0.315 4.485 4.170 0.001 0.000 0.291 495 I C 1.386 177.427 176.117 -0.126 0.000 1.031 495 I CA -0.340 60.885 61.300 -0.124 0.000 1.293 495 I CB 1.317 39.195 38.000 -0.202 0.000 1.403 495 I HN 0.242 nan 8.210 nan 0.000 0.484 496 A N 5.498 128.259 122.820 -0.100 0.000 1.969 496 A HA -0.145 4.175 4.320 0.001 0.000 0.218 496 A C 1.102 178.625 177.584 -0.103 0.000 1.169 496 A CA 0.911 52.903 52.037 -0.075 0.000 0.635 496 A CB -0.392 18.589 19.000 -0.031 0.000 0.810 496 A HN 0.815 nan 8.150 nan 0.000 0.445 497 N N 0.227 118.825 118.700 -0.170 0.000 2.419 497 N HA 0.231 4.972 4.740 0.001 0.000 0.264 497 N C -1.780 173.593 175.510 -0.228 0.000 1.031 497 N CA -1.775 51.172 53.050 -0.173 0.000 0.951 497 N CB 1.488 39.867 38.487 -0.180 0.000 1.101 497 N HN -0.027 nan 8.380 nan 0.000 0.488 498 P HA -0.142 nan 4.420 nan 0.000 0.219 498 P C 0.229 177.449 177.300 -0.134 0.000 1.146 498 P CA 1.321 64.346 63.100 -0.124 0.000 0.808 498 P CB 0.297 31.957 31.700 -0.067 0.000 0.779 499 E N -0.360 119.773 120.200 -0.111 0.000 2.358 499 E HA 0.027 4.378 4.350 0.001 0.000 0.195 499 E C 2.132 178.609 176.600 -0.206 0.000 1.010 499 E CA 0.760 57.139 56.400 -0.034 0.000 0.856 499 E CB -0.425 29.372 29.700 0.162 0.000 0.795 499 E HN 0.195 nan 8.360 nan 0.000 0.504 500 A N 0.284 122.663 122.820 -0.736 0.000 2.016 500 A HA -0.050 4.271 4.320 0.001 0.000 0.217 500 A C 2.235 179.528 177.584 -0.486 0.000 1.162 500 A CA 0.563 51.881 52.037 -1.198 0.000 0.662 500 A CB -0.101 17.746 19.000 -1.923 0.000 0.812 500 A HN 0.132 nan 8.150 nan 0.000 0.450 501 V N 0.054 119.774 119.914 -0.323 0.000 2.667 501 V HA -0.182 3.939 4.120 0.001 0.000 0.252 501 V C 2.451 178.490 176.094 -0.092 0.000 1.065 501 V CA 1.577 63.763 62.300 -0.190 0.000 1.083 501 V CB -0.557 31.157 31.823 -0.183 0.000 0.692 501 V HN 0.524 nan 8.190 nan 0.000 0.468 502 Q N -0.375 119.386 119.800 -0.065 0.000 2.297 502 Q HA -0.148 4.192 4.340 0.001 0.000 0.204 502 Q C 2.077 178.103 176.000 0.044 0.000 0.962 502 Q CA 1.059 56.860 55.803 -0.002 0.000 0.879 502 Q CB -0.094 28.650 28.738 0.011 0.000 0.947 502 Q HN 0.665 nan 8.270 nan 0.000 0.462 503 Q N -0.246 119.583 119.800 0.049 0.000 2.451 503 Q HA 0.087 4.428 4.340 0.001 0.000 0.206 503 Q C 1.321 177.417 176.000 0.159 0.000 0.947 503 Q CA 0.139 56.001 55.803 0.097 0.000 0.937 503 Q CB 0.395 29.206 28.738 0.121 0.000 1.025 503 Q HN 0.317 nan 8.270 nan 0.000 0.511 504 L N 0.298 121.611 121.223 0.150 0.000 2.607 504 L HA 0.240 4.581 4.340 0.001 0.000 0.228 504 L C 0.275 177.235 176.870 0.151 0.000 1.123 504 L CA -0.052 54.925 54.840 0.228 0.000 0.890 504 L CB 0.451 42.641 42.059 0.217 0.000 1.103 504 L HN 0.093 nan 8.230 nan 0.000 0.468 505 I N 1.022 121.668 120.570 0.126 0.000 2.304 505 I HA 0.270 4.440 4.170 0.001 0.000 0.291 505 I C 0.659 176.814 176.117 0.064 0.000 1.018 505 I CA -0.396 60.936 61.300 0.053 0.000 1.260 505 I CB 1.402 39.434 38.000 0.054 0.000 1.390 505 I HN -0.015 nan 8.210 nan 0.000 0.475 506 A N 8.306 131.069 122.820 -0.096 0.000 2.425 506 A HA 0.387 4.708 4.320 0.001 0.000 0.249 506 A C -0.046 177.660 177.584 0.202 0.000 1.084 506 A CA -0.317 51.729 52.037 0.015 0.000 0.781 506 A CB 0.290 19.132 19.000 -0.264 0.000 1.019 506 A HN 0.683 nan 8.150 nan 0.000 0.490 507 K N 2.238 122.793 120.400 0.259 0.000 2.207 507 K HA 0.443 4.763 4.320 0.001 0.000 0.255 507 K C -0.859 175.836 176.600 0.160 0.000 0.941 507 K CA -0.960 55.464 56.287 0.229 0.000 0.825 507 K CB 1.906 34.480 32.500 0.122 0.000 1.119 507 K HN 0.527 nan 8.250 nan 0.000 0.430 508 L N 2.058 123.287 121.223 0.010 0.000 2.559 508 L HA -0.023 4.318 4.340 0.001 0.000 0.274 508 L C -0.357 176.376 176.870 -0.227 0.000 1.205 508 L CA 0.871 55.459 54.840 -0.421 0.000 0.907 508 L CB -0.052 41.863 42.059 -0.240 0.000 1.153 508 L HN 0.606 nan 8.230 nan 0.000 0.490 509 D N 5.010 125.256 120.400 -0.257 0.000 2.432 509 D HA 0.175 4.815 4.640 0.001 0.000 0.265 509 D C 0.809 177.047 176.300 -0.103 0.000 1.160 509 D CA -0.396 53.537 54.000 -0.111 0.000 0.911 509 D CB 0.709 41.479 40.800 -0.050 0.000 1.052 509 D HN 0.487 nan 8.370 nan 0.000 0.508 510 M N 1.507 121.055 119.600 -0.087 0.000 2.279 510 M HA -0.088 4.392 4.480 0.001 0.000 0.264 510 M C 1.345 177.619 176.300 -0.043 0.000 1.062 510 M CA 0.806 56.068 55.300 -0.064 0.000 1.099 510 M CB -0.683 31.887 32.600 -0.049 0.000 1.394 510 M HN 0.418 nan 8.290 nan 0.000 0.426 511 N N 0.336 119.013 118.700 -0.038 0.000 2.120 511 N HA -0.150 4.591 4.740 0.001 0.000 0.188 511 N C 1.038 176.529 175.510 -0.032 0.000 1.024 511 N CA 1.037 54.068 53.050 -0.031 0.000 0.852 511 N CB -0.429 38.041 38.487 -0.027 0.000 1.003 511 N HN 0.337 nan 8.380 nan 0.000 0.424 512 N N 0.516 119.196 118.700 -0.033 0.000 2.313 512 N HA 0.163 4.904 4.740 0.001 0.000 0.207 512 N C -0.742 174.758 175.510 -0.016 0.000 1.141 512 N CA -0.169 52.864 53.050 -0.028 0.000 0.830 512 N CB 0.195 38.668 38.487 -0.023 0.000 1.008 512 N HN 0.174 nan 8.380 nan 0.000 0.481 513 A N 0.001 122.809 122.820 -0.020 0.000 2.295 513 A HA 0.503 4.824 4.320 0.001 0.000 0.318 513 A C -0.144 177.437 177.584 -0.004 0.000 1.134 513 A CA -0.639 51.392 52.037 -0.010 0.000 0.827 513 A CB 0.461 19.446 19.000 -0.025 0.000 1.136 513 A HN 0.186 nan 8.150 nan 0.000 0.493 514 N N 1.965 120.669 118.700 0.007 0.000 2.406 514 N HA 0.346 5.087 4.740 0.001 0.000 0.251 514 N C -2.763 172.749 175.510 0.004 0.000 1.069 514 N CA -1.329 51.725 53.050 0.007 0.000 0.947 514 N CB 0.689 39.185 38.487 0.016 0.000 1.111 514 N HN 0.277 nan 8.380 nan 0.000 0.497 515 P HA -0.004 nan 4.420 nan 0.000 0.262 515 P C 0.341 177.642 177.300 0.002 0.000 1.182 515 P CA 0.325 63.424 63.100 -0.001 0.000 0.761 515 P CB 0.359 32.057 31.700 -0.003 0.000 0.795 516 M N -0.068 119.533 119.600 0.002 0.000 2.751 516 M HA -0.231 4.250 4.480 0.001 0.000 0.199 516 M C 0.123 176.427 176.300 0.006 0.000 0.550 516 M CA 1.215 56.517 55.300 0.003 0.000 0.640 516 M CB -2.198 30.404 32.600 0.003 0.000 2.351 516 M HN 0.468 nan 8.290 nan 0.000 0.613 517 D N -0.407 119.999 120.400 0.009 0.000 2.900 517 D HA 0.289 4.930 4.640 0.001 0.000 0.175 517 D C -0.140 176.172 176.300 0.020 0.000 1.476 517 D CA 1.659 55.668 54.000 0.014 0.000 1.488 517 D CB 0.739 41.549 40.800 0.016 0.000 1.426 517 D HN 0.583 nan 8.370 nan 0.000 0.295 518 C N 0.924 120.239 119.300 0.025 0.000 3.170 518 C HA 0.791 5.252 4.460 0.001 0.000 0.319 518 C C 0.080 175.090 174.990 0.033 0.000 1.260 518 C CA -1.315 57.725 59.018 0.038 0.000 1.374 518 C CB 0.422 28.196 27.740 0.056 0.000 1.739 518 C HN 0.343 nan 8.230 nan 0.000 0.479 519 L N 1.680 122.929 121.223 0.042 0.000 2.479 519 L HA 0.764 5.105 4.340 0.001 0.000 0.249 519 L C 0.657 177.551 176.870 0.041 0.000 1.178 519 L CA -0.015 54.832 54.840 0.013 0.000 0.811 519 L CB 0.875 42.934 42.059 -0.000 0.000 1.187 519 L HN 1.076 nan 8.230 nan 0.000 0.480 520 A N 0.078 122.870 122.820 -0.046 0.000 2.486 520 A HA 0.699 5.020 4.320 0.001 0.000 0.300 520 A C -1.824 175.670 177.584 -0.150 0.000 1.048 520 A CA -0.380 51.669 52.037 0.020 0.000 0.696 520 A CB 1.029 20.043 19.000 0.022 0.000 1.278 520 A HN 0.458 nan 8.150 nan 0.000 0.405 521 Y N 0.163 120.552 120.300 0.149 0.000 2.487 521 Y HA 0.755 5.305 4.550 0.001 0.000 0.337 521 Y C 0.429 176.406 175.900 0.128 0.000 1.076 521 Y CA -0.488 57.699 58.100 0.145 0.000 1.115 521 Y CB 1.966 40.536 38.460 0.183 0.000 1.235 521 Y HN 0.755 nan 8.280 nan 0.000 0.468 522 R N 2.139 122.786 120.500 0.245 0.000 2.437 522 R HA 0.524 4.865 4.340 0.001 0.000 0.310 522 R C -2.320 174.142 176.300 0.270 0.000 0.955 522 R CA -0.620 55.597 56.100 0.194 0.000 0.851 522 R CB 0.504 30.873 30.300 0.115 0.000 1.161 522 R HN 0.524 nan 8.270 nan 0.000 0.446 523 F N 4.222 124.217 119.950 0.075 0.000 2.553 523 F HA 0.464 4.991 4.527 0.000 0.000 0.335 523 F C -1.338 174.495 175.800 0.054 0.000 1.148 523 F CA -1.122 56.890 58.000 0.020 0.000 0.963 523 F CB 1.398 40.366 39.000 -0.053 0.000 1.217 523 F HN 0.532 nan 8.300 nan 0.000 0.441 524 D N 6.658 126.874 120.400 -0.308 0.000 2.163 524 D HA 0.488 5.129 4.640 0.001 0.000 0.248 524 D C -0.306 175.703 176.300 -0.485 0.000 1.035 524 D CA 0.115 53.947 54.000 -0.281 0.000 0.872 524 D CB 2.384 43.099 40.800 -0.141 0.000 1.183 524 D HN 0.438 nan 8.370 nan 0.000 0.445 525 I N 1.053 121.417 120.570 -0.345 0.000 2.474 525 I HA 0.312 4.482 4.170 0.001 0.000 0.294 525 I C -0.420 175.603 176.117 -0.157 0.000 1.005 525 I CA -0.972 60.127 61.300 -0.335 0.000 1.113 525 I CB 2.123 39.936 38.000 -0.313 0.000 1.289 525 I HN -0.085 nan 8.210 nan 0.000 0.436 526 V N 6.576 126.427 119.914 -0.105 0.000 2.448 526 V HA 0.464 4.584 4.120 0.001 0.000 0.295 526 V C 0.112 176.205 176.094 -0.001 0.000 1.025 526 V CA -0.578 61.694 62.300 -0.047 0.000 0.859 526 V CB 1.616 33.411 31.823 -0.047 0.000 0.988 526 V HN 0.491 nan 8.190 nan 0.000 0.431 527 L N 3.519 124.758 121.223 0.025 0.000 2.400 527 L HA 0.601 4.942 4.340 0.001 0.000 0.264 527 L C 0.676 177.597 176.870 0.084 0.000 1.061 527 L CA -1.023 53.856 54.840 0.065 0.000 0.799 527 L CB 0.901 43.007 42.059 0.079 0.000 1.240 527 L HN 0.531 nan 8.230 nan 0.000 0.461 528 R N 0.220 120.793 120.500 0.123 0.000 2.585 528 R HA 0.106 4.447 4.340 0.001 0.000 0.275 528 R C 0.226 176.653 176.300 0.210 0.000 1.018 528 R CA 0.012 56.205 56.100 0.155 0.000 1.072 528 R CB 0.098 30.517 30.300 0.199 0.000 0.953 528 R HN 0.785 nan 8.270 nan 0.000 0.419 529 G N 1.868 110.735 108.800 0.111 0.000 2.398 529 G HA2 -0.009 3.951 3.960 0.001 0.000 0.246 529 G HA3 -0.009 3.951 3.960 0.001 0.000 0.246 529 G C -0.650 174.418 174.900 0.281 0.000 1.289 529 G CA -0.336 44.858 45.100 0.156 0.000 0.869 529 G HN 0.547 nan 8.290 nan 0.000 0.543 530 Q N 0.892 120.827 119.800 0.225 0.000 2.271 530 Q HA 0.519 4.860 4.340 0.001 0.000 0.258 530 Q C 0.214 176.070 176.000 -0.240 0.000 0.936 530 Q CA -0.835 54.851 55.803 -0.195 0.000 0.909 530 Q CB 0.987 29.619 28.738 -0.177 0.000 1.253 530 Q HN 0.768 nan 8.270 nan 0.000 0.440 531 R N 0.189 120.471 120.500 -0.363 0.000 2.837 531 R HA 0.735 5.075 4.340 0.001 0.000 0.271 531 R C -1.027 175.059 176.300 -0.356 0.000 0.993 531 R CA -0.865 54.999 56.100 -0.393 0.000 0.931 531 R CB 0.736 30.831 30.300 -0.340 0.000 1.206 531 R HN 0.384 nan 8.270 nan 0.000 0.474 532 K N 0.546 120.756 120.400 -0.317 0.000 2.168 532 K HA 0.249 4.570 4.320 0.001 0.000 0.258 532 K C 0.307 176.712 176.600 -0.324 0.000 1.010 532 K CA 0.072 56.200 56.287 -0.264 0.000 0.929 532 K CB 0.031 32.411 32.500 -0.200 0.000 0.998 532 K HN 0.780 nan 8.250 nan 0.000 0.479 533 T N -0.385 114.016 114.554 -0.254 0.000 2.898 533 T HA 0.496 4.847 4.350 0.001 0.000 0.301 533 T C 0.060 174.599 174.700 -0.269 0.000 1.049 533 T CA 0.122 62.068 62.100 -0.256 0.000 1.095 533 T CB 0.209 69.000 68.868 -0.128 0.000 0.976 533 T HN 1.124 nan 8.240 nan 0.000 0.539 534 H N -1.195 117.811 119.070 -0.108 0.000 3.046 534 H HA 0.411 4.967 4.556 0.001 0.000 0.361 534 H C -0.451 174.789 175.328 -0.147 0.000 1.235 534 H CA -2.781 53.108 56.048 -0.266 0.000 1.146 534 H CB -0.329 29.254 29.762 -0.300 0.000 1.859 534 H HN 0.650 nan 8.280 nan 0.000 0.548 535 F N -0.950 119.093 119.950 0.156 0.000 3.004 535 F HA -0.230 4.297 4.527 0.001 0.000 0.264 535 F C 0.023 175.866 175.800 0.072 0.000 0.979 535 F CA 1.130 59.171 58.000 0.068 0.000 0.896 535 F CB -1.375 37.623 39.000 -0.003 0.000 0.813 535 F HN 0.629 nan 8.300 nan 0.000 0.804 536 E N 0.845 121.123 120.200 0.131 0.000 2.231 536 E HA 0.239 4.590 4.350 0.001 0.000 0.277 536 E C 0.619 177.264 176.600 0.075 0.000 0.999 536 E CA -0.766 55.696 56.400 0.103 0.000 0.827 536 E CB 0.645 30.381 29.700 0.060 0.000 1.101 536 E HN 0.280 nan 8.360 nan 0.000 0.393 537 N N 0.883 119.625 118.700 0.070 0.000 2.696 537 N HA -0.252 4.488 4.740 0.001 0.000 0.249 537 N C -0.257 175.287 175.510 0.058 0.000 1.090 537 N CA 0.971 54.053 53.050 0.052 0.000 0.716 537 N CB -1.891 36.618 38.487 0.036 0.000 1.020 537 N HN 0.675 nan 8.380 nan 0.000 0.548 538 C N 0.000 119.351 119.300 0.084 0.000 2.653 538 C HA 0.000 4.461 4.460 0.001 0.000 0.325 538 C CA 0.000 59.081 59.018 0.105 0.000 1.963 538 C CB 0.000 27.784 27.740 0.073 0.000 2.134 538 C HN 0.000 nan 8.230 nan 0.000 0.568