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 1ykn_1_D 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 0.000 177.301 177.300 0.001 0.000 1.155 301 P CA 0.000 63.100 63.100 0.000 0.000 0.800 301 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 302 A N 0.049 122.868 122.820 -0.001 0.000 2.371 302 A HA 0.659 4.980 4.320 0.002 0.000 0.257 302 A C 0.036 177.624 177.584 0.007 0.000 1.089 302 A CA 0.588 52.627 52.037 0.003 0.000 0.794 302 A CB 0.043 19.043 19.000 -0.000 0.000 1.029 302 A HN 0.774 nan 8.150 nan 0.000 0.488 303 Q N 0.685 120.491 119.800 0.011 0.000 2.394 303 Q HA 0.536 4.877 4.340 0.002 0.000 0.273 303 Q C -0.893 175.116 176.000 0.016 0.000 1.089 303 Q CA -0.326 55.483 55.803 0.009 0.000 0.812 303 Q CB 1.285 30.023 28.738 0.001 0.000 1.353 303 Q HN 0.914 nan 8.270 nan 0.000 0.438 304 D N 0.719 121.127 120.400 0.014 0.000 2.402 304 D HA 0.212 4.853 4.640 0.002 0.000 0.235 304 D C 0.179 176.477 176.300 -0.004 0.000 1.226 304 D CA 0.178 54.189 54.000 0.019 0.000 0.918 304 D CB 0.229 41.041 40.800 0.021 0.000 1.043 304 D HN 0.625 nan 8.370 nan 0.000 0.506 305 N N 0.840 119.531 118.700 -0.015 0.000 2.118 305 N HA 0.119 4.860 4.740 0.002 0.000 0.226 305 N C -0.748 174.704 175.510 -0.096 0.000 1.305 305 N CA -0.520 52.501 53.050 -0.049 0.000 0.890 305 N CB 0.794 39.254 38.487 -0.046 0.000 1.118 305 N HN 0.042 nan 8.380 nan 0.000 0.511 306 S N 0.006 115.641 115.700 -0.108 0.000 2.638 306 S HA 0.651 5.122 4.470 0.002 0.000 0.302 306 S C -0.713 173.712 174.600 -0.291 0.000 1.096 306 S CA -0.835 57.203 58.200 -0.270 0.000 0.953 306 S CB 1.881 64.846 63.200 -0.392 0.000 1.107 306 S HN 0.062 nan 8.310 nan 0.000 0.503 307 R N 0.475 120.708 120.500 -0.444 0.000 2.744 307 R HA 0.565 4.906 4.340 0.002 0.000 0.279 307 R C -1.741 174.232 176.300 -0.545 0.000 0.977 307 R CA -0.485 55.442 56.100 -0.289 0.000 0.906 307 R CB 1.131 31.334 30.300 -0.161 0.000 1.197 307 R HN 0.531 nan 8.270 nan 0.000 0.463 308 F N 0.115 120.082 119.950 0.028 0.000 2.508 308 F HA 0.341 4.869 4.527 0.001 0.000 0.325 308 F C 0.553 176.373 175.800 0.035 0.000 1.090 308 F CA -1.105 56.921 58.000 0.042 0.000 0.945 308 F CB 1.566 40.586 39.000 0.034 0.000 1.156 308 F HN 0.012 nan 8.300 nan 0.000 0.463 309 V N 4.832 124.845 119.914 0.165 0.000 2.557 309 V HA -0.067 4.054 4.120 0.002 0.000 0.301 309 V C 0.595 176.745 176.094 0.094 0.000 1.026 309 V CA -0.327 62.020 62.300 0.078 0.000 1.137 309 V CB -0.435 31.369 31.823 -0.031 0.000 0.917 309 V HN 0.345 nan 8.190 nan 0.000 0.484 310 I N 5.273 125.887 120.570 0.074 0.000 2.815 310 I HA 0.033 4.204 4.170 0.002 0.000 0.291 310 I C 1.168 177.327 176.117 0.071 0.000 1.209 310 I CA 0.356 61.700 61.300 0.074 0.000 1.431 310 I CB -0.363 37.672 38.000 0.059 0.000 1.351 310 I HN 0.623 nan 8.210 nan 0.000 0.585 311 R N 3.498 124.052 120.500 0.091 0.000 2.537 311 R HA 0.017 4.358 4.340 0.002 0.000 0.280 311 R C -0.132 176.261 176.300 0.155 0.000 1.058 311 R CA -0.407 55.777 56.100 0.140 0.000 1.057 311 R CB 0.288 30.669 30.300 0.134 0.000 0.973 311 R HN 0.446 nan 8.270 nan 0.000 0.438 312 D N 2.685 123.199 120.400 0.190 0.000 2.393 312 D HA 0.036 4.677 4.640 0.002 0.000 0.232 312 D C 0.532 177.014 176.300 0.303 0.000 1.192 312 D CA -0.039 54.066 54.000 0.175 0.000 0.882 312 D CB 0.580 41.428 40.800 0.080 0.000 1.038 312 D HN 0.347 nan 8.370 nan 0.000 0.499 313 R N 2.572 123.206 120.500 0.223 0.000 2.339 313 R HA 0.070 4.411 4.340 0.002 0.000 0.199 313 R C 0.995 177.410 176.300 0.192 0.000 1.018 313 R CA 0.250 56.480 56.100 0.217 0.000 1.036 313 R CB 0.297 30.679 30.300 0.136 0.000 0.899 313 R HN 0.374 nan 8.270 nan 0.000 0.473 314 N N -0.644 118.170 118.700 0.190 0.000 2.322 314 N HA -0.083 4.658 4.740 0.002 0.000 0.181 314 N C 0.885 176.511 175.510 0.193 0.000 1.088 314 N CA 0.289 53.434 53.050 0.158 0.000 0.885 314 N CB 0.266 38.828 38.487 0.124 0.000 1.013 314 N HN 0.388 nan 8.380 nan 0.000 0.472 315 W N 1.933 123.228 121.300 -0.009 0.000 2.480 315 W HA 0.002 4.661 4.660 -0.001 0.000 0.299 315 W C 0.554 177.001 176.519 -0.119 0.000 1.187 315 W CA 0.726 58.017 57.345 -0.089 0.000 1.347 315 W CB -0.100 29.258 29.460 -0.170 0.000 1.121 315 W HN -0.003 nan 8.180 nan 0.000 0.533 316 H N 1.227 120.401 119.070 0.173 0.000 2.671 316 H HA 0.104 4.661 4.556 0.002 0.000 0.372 316 H C -1.752 173.578 175.328 0.003 0.000 1.227 316 H CA -0.864 55.219 56.048 0.057 0.000 1.426 316 H CB -0.086 29.745 29.762 0.115 0.000 1.480 316 H HN -0.121 nan 8.280 nan 0.000 0.611 317 P HA 0.037 nan 4.420 nan 0.000 0.272 317 P C 0.137 177.499 177.300 0.103 0.000 1.223 317 P CA -0.407 62.737 63.100 0.074 0.000 0.784 317 P CB 1.119 32.866 31.700 0.078 0.000 0.923 318 K N 0.977 121.424 120.400 0.078 0.000 2.120 318 K HA 0.309 4.630 4.320 0.002 0.000 0.245 318 K C 1.495 178.138 176.600 0.071 0.000 1.024 318 K CA -0.329 56.001 56.287 0.072 0.000 0.906 318 K CB 0.111 32.645 32.500 0.056 0.000 1.051 318 K HN 0.436 nan 8.250 nan 0.000 0.491 319 A N 0.845 123.698 122.820 0.054 0.000 1.897 319 A HA -0.064 4.257 4.320 0.002 0.000 0.215 319 A C 0.769 178.374 177.584 0.034 0.000 1.181 319 A CA 0.888 52.951 52.037 0.044 0.000 0.620 319 A CB -0.138 18.878 19.000 0.028 0.000 0.821 319 A HN 0.408 nan 8.150 nan 0.000 0.443 320 L N 1.944 123.185 121.223 0.030 0.000 2.270 320 L HA 0.460 4.801 4.340 0.002 0.000 0.286 320 L C -0.228 176.664 176.870 0.037 0.000 1.059 320 L CA 0.531 55.383 54.840 0.021 0.000 0.839 320 L CB 0.870 42.936 42.059 0.012 0.000 1.221 320 L HN 0.208 nan 8.230 nan 0.000 0.431 321 T N 2.334 116.919 114.554 0.052 0.000 3.226 321 T HA 0.392 4.743 4.350 0.002 0.000 0.378 321 T C -1.945 172.807 174.700 0.087 0.000 1.380 321 T CA -1.510 60.638 62.100 0.080 0.000 1.396 321 T CB 0.814 69.760 68.868 0.130 0.000 1.044 321 T HN 0.389 nan 8.240 nan 0.000 0.586 322 P HA -0.136 nan 4.420 nan 0.000 0.219 322 P C 0.872 178.209 177.300 0.062 0.000 1.145 322 P CA 1.109 64.232 63.100 0.038 0.000 0.813 322 P CB 0.112 31.824 31.700 0.019 0.000 0.771 323 D N -2.544 117.909 120.400 0.088 0.000 2.264 323 D HA -0.124 4.517 4.640 0.002 0.000 0.208 323 D C 0.515 176.928 176.300 0.187 0.000 0.966 323 D CA 0.774 54.831 54.000 0.095 0.000 0.864 323 D CB -0.664 40.178 40.800 0.071 0.000 0.933 323 D HN 0.217 nan 8.370 nan 0.000 0.499 324 Y N 2.356 122.698 120.300 0.070 0.000 2.556 324 Y HA 0.162 4.713 4.550 0.002 0.000 0.352 324 Y C 1.057 177.011 175.900 0.089 0.000 1.006 324 Y CA -0.898 57.284 58.100 0.137 0.000 1.277 324 Y CB 0.056 38.600 38.460 0.141 0.000 1.136 324 Y HN -0.251 nan 8.280 nan 0.000 0.523 325 K N 1.998 122.495 120.400 0.163 0.000 2.097 325 K HA -0.096 4.225 4.320 0.002 0.000 0.205 325 K C 1.589 178.116 176.600 -0.120 0.000 1.050 325 K CA 1.823 58.105 56.287 -0.008 0.000 0.938 325 K CB 0.131 32.623 32.500 -0.013 0.000 0.718 325 K HN 0.547 nan 8.250 nan 0.000 0.442 326 T N 0.746 115.169 114.554 -0.219 0.000 3.007 326 T HA -0.094 4.257 4.350 0.002 0.000 0.270 326 T C 1.870 176.361 174.700 -0.348 0.000 1.107 326 T CA 1.394 63.351 62.100 -0.238 0.000 1.118 326 T CB -0.153 68.591 68.868 -0.208 0.000 0.889 326 T HN 0.339 nan 8.240 nan 0.000 0.506 327 S N 0.786 116.169 115.700 -0.527 0.000 2.515 327 S HA 0.082 4.553 4.470 0.002 0.000 0.231 327 S C 1.909 176.420 174.600 -0.147 0.000 0.987 327 S CA 0.153 58.152 58.200 -0.335 0.000 0.936 327 S CB -0.673 62.360 63.200 -0.279 0.000 0.766 327 S HN 0.477 nan 8.310 nan 0.000 0.528 328 I N 1.747 122.247 120.570 -0.116 0.000 2.179 328 I HA -0.098 4.073 4.170 0.002 0.000 0.242 328 I C 2.784 178.871 176.117 -0.050 0.000 1.088 328 I CA 1.436 62.699 61.300 -0.061 0.000 1.357 328 I CB -0.368 37.603 38.000 -0.048 0.000 1.051 328 I HN 0.469 nan 8.210 nan 0.000 0.409 329 A N -0.083 122.703 122.820 -0.057 0.000 2.275 329 A HA 0.112 4.433 4.320 0.002 0.000 0.212 329 A C 1.703 179.262 177.584 -0.041 0.000 1.201 329 A CA 0.231 52.243 52.037 -0.041 0.000 0.843 329 A CB -0.198 18.781 19.000 -0.035 0.000 0.873 329 A HN 0.311 nan 8.150 nan 0.000 0.492 330 R N 0.511 120.975 120.500 -0.059 0.000 2.652 330 R HA 0.167 4.508 4.340 0.002 0.000 0.372 330 R C -0.583 175.696 176.300 -0.035 0.000 1.104 330 R CA 0.366 56.438 56.100 -0.047 0.000 1.072 330 R CB 0.474 30.738 30.300 -0.061 0.000 1.367 330 R HN 0.459 nan 8.270 nan 0.000 0.577 331 S N 0.151 115.834 115.700 -0.028 0.000 2.502 331 S HA 0.586 5.057 4.470 0.002 0.000 0.304 331 S C -2.585 172.011 174.600 -0.006 0.000 1.097 331 S CA -1.710 56.481 58.200 -0.014 0.000 1.045 331 S CB 2.154 65.345 63.200 -0.014 0.000 1.019 331 S HN -0.122 nan 8.310 nan 0.000 0.481 332 P HA 0.392 nan 4.420 nan 0.000 0.271 332 P C 0.401 177.704 177.300 0.005 0.000 1.216 332 P CA -0.663 62.438 63.100 0.003 0.000 0.776 332 P CB 0.561 32.264 31.700 0.006 0.000 0.881 333 R N 0.382 120.885 120.500 0.004 0.000 2.189 333 R HA 0.110 4.451 4.340 0.002 0.000 0.203 333 R C 0.681 176.985 176.300 0.007 0.000 1.012 333 R CA 0.654 56.757 56.100 0.005 0.000 1.015 333 R CB 0.076 30.377 30.300 0.003 0.000 0.938 333 R HN 0.595 nan 8.270 nan 0.000 0.472 334 Q N 0.184 119.988 119.800 0.007 0.000 2.212 334 Q HA 0.453 4.794 4.340 0.002 0.000 0.238 334 Q C -0.253 175.754 176.000 0.012 0.000 0.955 334 Q CA -0.395 55.413 55.803 0.009 0.000 0.906 334 Q CB 1.147 29.890 28.738 0.008 0.000 1.215 334 Q HN 0.042 nan 8.270 nan 0.000 0.478 335 A N 1.288 124.116 122.820 0.013 0.000 2.366 335 A HA 0.315 4.636 4.320 0.002 0.000 0.249 335 A C 0.122 177.715 177.584 0.016 0.000 1.084 335 A CA -0.411 51.636 52.037 0.016 0.000 0.794 335 A CB 0.090 19.100 19.000 0.017 0.000 1.034 335 A HN 0.649 nan 8.150 nan 0.000 0.491 336 L N 1.312 122.546 121.223 0.018 0.000 2.456 336 L HA 0.185 4.526 4.340 0.002 0.000 0.272 336 L C -0.235 176.645 176.870 0.018 0.000 1.189 336 L CA -0.317 54.533 54.840 0.017 0.000 0.846 336 L CB 0.658 42.729 42.059 0.020 0.000 1.111 336 L HN 0.398 nan 8.230 nan 0.000 0.475 337 V N 2.387 122.311 119.914 0.016 0.000 2.407 337 V HA 0.158 4.279 4.120 0.002 0.000 0.278 337 V C 0.391 176.497 176.094 0.020 0.000 1.037 337 V CA -0.361 61.950 62.300 0.017 0.000 0.900 337 V CB 1.587 33.419 31.823 0.015 0.000 0.983 337 V HN 0.792 nan 8.190 nan 0.000 0.459 338 S N 6.180 121.894 115.700 0.023 0.000 2.548 338 S HA 0.613 5.084 4.470 0.002 0.000 0.277 338 S C -0.158 174.457 174.600 0.026 0.000 1.315 338 S CA -0.284 57.931 58.200 0.026 0.000 1.050 338 S CB 0.314 63.531 63.200 0.029 0.000 0.918 338 S HN 0.651 nan 8.310 nan 0.000 0.497 339 I N 0.427 121.014 120.570 0.028 0.000 2.730 339 I HA 0.666 4.837 4.170 0.002 0.000 0.298 339 I C -2.727 173.411 176.117 0.035 0.000 1.089 339 I CA -2.703 58.614 61.300 0.028 0.000 1.041 339 I CB 1.113 39.128 38.000 0.025 0.000 1.235 339 I HN 0.311 nan 8.210 nan 0.000 0.423 340 P HA 0.233 nan 4.420 nan 0.000 0.272 340 P C -1.116 176.212 177.300 0.047 0.000 1.230 340 P CA -0.273 62.852 63.100 0.041 0.000 0.788 340 P CB 0.466 32.188 31.700 0.037 0.000 0.949 341 Q N 0.313 120.147 119.800 0.058 0.000 2.288 341 Q HA 0.419 4.760 4.340 0.002 0.000 0.254 341 Q C 0.247 176.281 176.000 0.058 0.000 0.932 341 Q CA -0.176 55.669 55.803 0.071 0.000 0.902 341 Q CB 0.903 29.704 28.738 0.106 0.000 1.203 341 Q HN 0.612 nan 8.270 nan 0.000 0.415 342 S N 1.114 116.847 115.700 0.055 0.000 2.810 342 S HA 0.385 4.856 4.470 0.002 0.000 0.315 342 S C 0.720 175.350 174.600 0.050 0.000 1.138 342 S CA -0.862 57.364 58.200 0.043 0.000 0.889 342 S CB 0.471 63.690 63.200 0.032 0.000 1.236 342 S HN 0.750 nan 8.310 nan 0.000 0.548 343 I N 1.178 121.771 120.570 0.038 0.000 2.423 343 I HA -0.166 4.004 4.170 0.002 0.000 0.254 343 I C 2.127 178.264 176.117 0.033 0.000 1.151 343 I CA 1.448 62.771 61.300 0.038 0.000 1.421 343 I CB -0.317 37.698 38.000 0.024 0.000 1.079 343 I HN 0.727 nan 8.210 nan 0.000 0.431 344 S N 0.395 116.111 115.700 0.027 0.000 2.368 344 S HA -0.178 4.293 4.470 0.002 0.000 0.224 344 S C 1.665 176.276 174.600 0.018 0.000 1.029 344 S CA 1.631 59.842 58.200 0.018 0.000 0.988 344 S CB -0.139 63.071 63.200 0.016 0.000 0.838 344 S HN 0.519 nan 8.310 nan 0.000 0.462 345 E N 0.189 120.407 120.200 0.030 0.000 2.340 345 E HA 0.032 4.383 4.350 0.002 0.000 0.194 345 E C 1.907 178.529 176.600 0.038 0.000 0.996 345 E CA 0.954 57.368 56.400 0.023 0.000 0.869 345 E CB -0.091 29.631 29.700 0.037 0.000 0.835 345 E HN 0.595 nan 8.360 nan 0.000 0.493 346 T N -1.948 112.670 114.554 0.107 0.000 3.122 346 T HA 0.128 4.479 4.350 0.002 0.000 0.250 346 T C 0.746 175.561 174.700 0.192 0.000 1.067 346 T CA 0.095 62.343 62.100 0.246 0.000 0.966 346 T CB -0.278 68.781 68.868 0.319 0.000 1.002 346 T HN 0.110 nan 8.240 nan 0.000 0.542 347 T N -2.003 112.596 114.554 0.075 0.000 2.927 347 T HA 0.839 5.190 4.350 0.002 0.000 0.286 347 T C 0.055 174.751 174.700 -0.008 0.000 1.040 347 T CA -0.489 61.639 62.100 0.047 0.000 1.010 347 T CB 1.870 70.754 68.868 0.026 0.000 1.177 347 T HN 0.561 nan 8.240 nan 0.000 0.546 348 G N 0.175 108.958 108.800 -0.029 0.000 2.441 348 G HA2 0.625 4.586 3.960 0.002 0.000 0.294 348 G HA3 0.625 4.586 3.960 0.002 0.000 0.294 348 G C -3.127 171.703 174.900 -0.117 0.000 1.393 348 G CA -1.020 44.044 45.100 -0.060 0.000 0.796 348 G HN 0.807 nan 8.290 nan 0.000 0.494 349 P HA 0.302 nan 4.420 nan 0.000 0.274 349 P C -1.060 175.928 177.300 -0.520 0.000 1.246 349 P CA -0.475 62.373 63.100 -0.420 0.000 0.795 349 P CB 1.190 32.493 31.700 -0.661 0.000 1.006 350 N N 0.704 119.062 118.700 -0.569 0.000 2.314 350 N HA 0.225 4.966 4.740 0.002 0.000 0.294 350 N C -1.005 174.218 175.510 -0.478 0.000 1.029 350 N CA -0.546 52.284 53.050 -0.367 0.000 0.845 350 N CB 0.878 39.254 38.487 -0.185 0.000 1.321 350 N HN 0.233 nan 8.380 nan 0.000 0.481 351 F N 1.191 121.145 119.950 0.007 0.000 2.668 351 F HA 0.232 4.760 4.527 0.001 0.000 0.301 351 F C 1.974 177.800 175.800 0.043 0.000 1.106 351 F CA -0.380 57.638 58.000 0.029 0.000 1.289 351 F CB 0.559 39.613 39.000 0.090 0.000 1.006 351 F HN 0.408 nan 8.300 nan 0.000 0.535 352 S N -0.523 115.194 115.700 0.028 0.000 2.392 352 S HA -0.267 4.203 4.470 0.002 0.000 0.232 352 S C 1.208 175.757 174.600 -0.086 0.000 1.041 352 S CA 1.686 59.838 58.200 -0.080 0.000 1.026 352 S CB -0.507 62.475 63.200 -0.363 0.000 0.845 352 S HN 0.579 nan 8.310 nan 0.000 0.465 353 H N -0.537 118.619 119.070 0.143 0.000 2.524 353 H HA 0.369 4.926 4.556 0.002 0.000 0.280 353 H C -0.012 175.358 175.328 0.069 0.000 1.018 353 H CA -0.597 55.510 56.048 0.097 0.000 1.165 353 H CB 0.066 29.860 29.762 0.053 0.000 1.411 353 H HN 0.163 nan 8.280 nan 0.000 0.569 354 L N 1.259 122.547 121.223 0.110 0.000 2.397 354 L HA 0.254 4.594 4.340 0.002 0.000 0.271 354 L C 0.996 177.740 176.870 -0.210 0.000 1.148 354 L CA -0.113 54.666 54.840 -0.100 0.000 0.825 354 L CB 0.776 42.664 42.059 -0.284 0.000 1.117 354 L HN 0.170 nan 8.230 nan 0.000 0.456 355 G N 4.895 113.591 108.800 -0.173 0.000 2.821 355 G HA2 0.162 4.122 3.960 0.002 0.000 0.289 355 G HA3 0.162 4.122 3.960 0.002 0.000 0.289 355 G C -0.319 174.494 174.900 -0.145 0.000 0.771 355 G CA -0.410 44.635 45.100 -0.092 0.000 1.908 355 G HN 0.443 nan 8.290 nan 0.000 0.539 356 F N 1.535 121.505 119.950 0.034 0.000 2.578 356 F HA 0.300 4.828 4.527 0.002 0.000 0.376 356 F C 1.534 177.346 175.800 0.019 0.000 1.085 356 F CA 0.155 58.173 58.000 0.030 0.000 1.260 356 F CB 0.769 39.785 39.000 0.028 0.000 1.095 356 F HN 0.409 nan 8.300 nan 0.000 0.573 357 G N 1.445 110.352 108.800 0.180 0.000 2.606 357 G HA2 0.356 4.317 3.960 0.002 0.000 0.252 357 G HA3 0.356 4.317 3.960 0.002 0.000 0.252 357 G C 0.801 175.752 174.900 0.084 0.000 1.206 357 G CA -0.211 44.946 45.100 0.094 0.000 0.861 357 G HN 0.915 nan 8.290 nan 0.000 0.561 358 A N -0.110 122.673 122.820 -0.061 0.000 2.067 358 A HA -0.018 4.302 4.320 0.002 0.000 0.219 358 A C 1.456 178.983 177.584 -0.094 0.000 1.158 358 A CA 1.161 53.112 52.037 -0.143 0.000 0.661 358 A CB -0.265 18.557 19.000 -0.297 0.000 0.801 358 A HN 0.634 nan 8.150 nan 0.000 0.452 359 H N -0.922 118.264 119.070 0.193 0.000 2.486 359 H HA 0.149 4.706 4.556 0.001 0.000 0.284 359 H C 0.219 175.649 175.328 0.169 0.000 1.103 359 H CA -0.213 55.923 56.048 0.147 0.000 1.089 359 H CB 0.030 29.834 29.762 0.071 0.000 1.603 359 H HN 0.380 nan 8.280 nan 0.000 0.557 360 D N 0.315 120.926 120.400 0.351 0.000 2.182 360 D HA -0.137 4.504 4.640 0.002 0.000 0.201 360 D C 1.715 178.249 176.300 0.389 0.000 0.986 360 D CA 1.270 55.475 54.000 0.342 0.000 0.847 360 D CB -0.066 40.969 40.800 0.392 0.000 0.942 360 D HN 0.764 nan 8.370 nan 0.000 0.467 361 H N -2.615 116.612 119.070 0.262 0.000 2.529 361 H HA 0.286 4.843 4.556 0.001 0.000 0.277 361 H C -0.385 175.158 175.328 0.358 0.000 1.004 361 H CA -0.384 55.883 56.048 0.366 0.000 1.167 361 H CB 0.375 30.201 29.762 0.106 0.000 1.445 361 H HN -0.204 nan 8.280 nan 0.000 0.554 362 D N 0.996 121.290 120.400 -0.176 0.000 2.420 362 D HA 0.095 4.736 4.640 0.002 0.000 0.255 362 D C 0.249 176.549 176.300 0.000 0.000 1.185 362 D CA -0.598 53.307 54.000 -0.157 0.000 0.904 362 D CB 1.249 41.889 40.800 -0.267 0.000 1.102 362 D HN 0.193 nan 8.370 nan 0.000 0.534 363 L N 3.213 124.466 121.223 0.050 0.000 2.478 363 L HA 0.053 4.393 4.340 0.002 0.000 0.223 363 L C 1.999 178.929 176.870 0.101 0.000 1.140 363 L CA 0.450 55.310 54.840 0.034 0.000 0.842 363 L CB -0.154 41.927 42.059 0.037 0.000 0.953 363 L HN 0.433 nan 8.230 nan 0.000 0.452 364 L N -1.243 120.041 121.223 0.102 0.000 2.291 364 L HA -0.049 4.292 4.340 0.002 0.000 0.214 364 L C 1.724 178.626 176.870 0.053 0.000 1.120 364 L CA 1.622 56.531 54.840 0.115 0.000 0.799 364 L CB -0.204 41.898 42.059 0.073 0.000 0.925 364 L HN 0.212 nan 8.230 nan 0.000 0.446 365 L N -1.062 120.148 121.223 -0.022 0.000 2.920 365 L HA 0.151 4.492 4.340 0.002 0.000 0.257 365 L C 1.351 178.196 176.870 -0.043 0.000 1.150 365 L CA 0.021 54.800 54.840 -0.102 0.000 0.959 365 L CB -0.090 41.739 42.059 -0.384 0.000 1.321 365 L HN 0.279 nan 8.230 nan 0.000 0.555 366 N N -0.150 118.581 118.700 0.051 0.000 2.467 366 N HA -0.129 4.611 4.740 0.002 0.000 0.184 366 N C 1.204 176.791 175.510 0.129 0.000 1.106 366 N CA 0.629 53.749 53.050 0.118 0.000 0.892 366 N CB -0.007 38.566 38.487 0.144 0.000 0.969 366 N HN 0.272 nan 8.380 nan 0.000 0.454 367 F N 1.395 121.314 119.950 -0.053 0.000 2.479 367 F HA 0.312 4.840 4.527 0.002 0.000 0.280 367 F C 0.285 176.073 175.800 -0.021 0.000 0.982 367 F CA -0.041 57.922 58.000 -0.061 0.000 1.276 367 F CB -0.319 38.604 39.000 -0.127 0.000 1.137 367 F HN 0.100 nan 8.300 nan 0.000 0.660 368 N N 2.105 120.831 118.700 0.044 0.000 2.569 368 N HA -0.277 4.463 4.740 0.002 0.000 0.297 368 N C -0.505 174.943 175.510 -0.104 0.000 1.415 368 N CA 0.860 53.910 53.050 -0.000 0.000 0.742 368 N CB -0.353 38.132 38.487 -0.004 0.000 1.031 368 N HN 0.583 nan 8.380 nan 0.000 0.485 369 N N 2.160 120.838 118.700 -0.036 0.000 2.177 369 N HA 0.160 4.901 4.740 0.002 0.000 0.218 369 N C 1.026 176.530 175.510 -0.011 0.000 1.182 369 N CA 0.704 53.720 53.050 -0.057 0.000 0.882 369 N CB 0.858 39.305 38.487 -0.066 0.000 1.052 369 N HN 0.802 nan 8.380 nan 0.000 0.519 370 G N -0.431 108.373 108.800 0.007 0.000 3.288 370 G HA2 0.034 3.995 3.960 0.002 0.000 0.219 370 G HA3 0.034 3.995 3.960 0.002 0.000 0.219 370 G C 0.167 175.080 174.900 0.021 0.000 0.944 370 G CA -0.085 45.021 45.100 0.010 0.000 0.854 370 G HN 0.526 nan 8.290 nan 0.000 0.632 371 G N -0.893 107.928 108.800 0.035 0.000 2.634 371 G HA2 0.633 4.594 3.960 0.002 0.000 0.309 371 G HA3 0.633 4.594 3.960 0.002 0.000 0.309 371 G C -1.966 172.968 174.900 0.057 0.000 1.299 371 G CA -0.694 44.430 45.100 0.040 0.000 0.798 371 G HN 0.576 nan 8.290 nan 0.000 0.490 372 L N 1.335 122.590 121.223 0.054 0.000 2.334 372 L HA 0.622 4.963 4.340 0.002 0.000 0.275 372 L C -1.984 174.934 176.870 0.079 0.000 1.036 372 L CA -2.172 52.706 54.840 0.063 0.000 0.807 372 L CB 1.223 43.305 42.059 0.039 0.000 1.231 372 L HN 0.222 nan 8.230 nan 0.000 0.438 373 P HA 0.268 nan 4.420 nan 0.000 0.271 373 P C -0.534 176.767 177.300 0.002 0.000 1.218 373 P CA -0.094 63.058 63.100 0.088 0.000 0.780 373 P CB 0.544 32.328 31.700 0.140 0.000 0.901 374 I N 1.529 122.075 120.570 -0.040 0.000 2.396 374 I HA 0.612 4.783 4.170 0.002 0.000 0.292 374 I C 0.952 177.002 176.117 -0.111 0.000 0.999 374 I CA 0.788 62.055 61.300 -0.055 0.000 1.310 374 I CB 0.710 38.684 38.000 -0.043 0.000 1.404 374 I HN 0.559 nan 8.210 nan 0.000 0.496 375 G N 4.358 113.103 108.800 -0.092 0.000 2.347 375 G HA2 0.006 3.967 3.960 0.002 0.000 0.321 375 G HA3 0.006 3.967 3.960 0.002 0.000 0.321 375 G C -1.391 173.457 174.900 -0.085 0.000 1.412 375 G CA -1.023 44.005 45.100 -0.120 0.000 0.990 375 G HN 0.536 nan 8.290 nan 0.000 0.637 376 E N 0.842 120.987 120.200 -0.091 0.000 2.220 376 E HA 0.239 4.590 4.350 0.002 0.000 0.272 376 E C 0.436 177.018 176.600 -0.029 0.000 1.099 376 E CA -0.041 56.327 56.400 -0.053 0.000 0.907 376 E CB 0.596 30.259 29.700 -0.062 0.000 1.022 376 E HN 0.369 nan 8.360 nan 0.000 0.428 377 R N 3.615 124.115 120.500 0.001 0.000 2.404 377 R HA 0.180 4.521 4.340 0.002 0.000 0.315 377 R C 0.261 176.602 176.300 0.069 0.000 1.032 377 R CA 0.289 56.408 56.100 0.031 0.000 0.992 377 R CB -0.282 30.038 30.300 0.033 0.000 0.959 377 R HN 0.524 nan 8.270 nan 0.000 0.428 378 I N -0.684 119.947 120.570 0.102 0.000 2.865 378 I HA 0.530 4.701 4.170 0.002 0.000 0.302 378 I C -0.588 175.648 176.117 0.198 0.000 1.140 378 I CA -1.311 60.091 61.300 0.170 0.000 1.021 378 I CB 2.030 40.188 38.000 0.264 0.000 1.233 378 I HN 0.352 nan 8.210 nan 0.000 0.427 379 I N 4.041 124.739 120.570 0.213 0.000 2.392 379 I HA 0.456 4.627 4.170 0.002 0.000 0.295 379 I C -0.672 175.633 176.117 0.314 0.000 0.985 379 I CA -1.025 60.411 61.300 0.227 0.000 1.221 379 I CB 1.972 40.064 38.000 0.153 0.000 1.366 379 I HN 0.305 nan 8.210 nan 0.000 0.467 380 V N 5.944 126.084 119.914 0.378 0.000 2.407 380 V HA 0.747 4.868 4.120 0.002 0.000 0.291 380 V C 0.037 176.359 176.094 0.381 0.000 1.018 380 V CA -0.265 62.307 62.300 0.453 0.000 0.842 380 V CB 1.236 33.403 31.823 0.573 0.000 0.996 380 V HN 0.884 nan 8.190 nan 0.000 0.426 381 A N 3.623 126.536 122.820 0.155 0.000 2.486 381 A HA 1.099 5.420 4.320 0.002 0.000 0.289 381 A C 0.025 177.400 177.584 -0.348 0.000 1.176 381 A CA -0.148 51.758 52.037 -0.218 0.000 0.757 381 A CB 2.191 21.134 19.000 -0.095 0.000 1.337 381 A HN 1.585 nan 8.150 nan 0.000 0.423 382 G N -0.670 107.749 108.800 -0.636 0.000 2.317 382 G HA2 0.496 4.457 3.960 0.002 0.000 0.293 382 G HA3 0.496 4.457 3.960 0.002 0.000 0.293 382 G C -1.588 173.180 174.900 -0.219 0.000 1.287 382 G CA -0.726 44.219 45.100 -0.257 0.000 0.850 382 G HN 0.746 nan 8.290 nan 0.000 0.515 383 R N -1.055 119.393 120.500 -0.087 0.000 2.750 383 R HA 0.698 5.038 4.340 0.002 0.000 0.281 383 R C -1.218 175.054 176.300 -0.048 0.000 0.972 383 R CA -0.670 55.291 56.100 -0.232 0.000 0.912 383 R CB 2.370 32.396 30.300 -0.457 0.000 1.187 383 R HN 0.403 nan 8.270 nan 0.000 0.464 384 V N 4.806 124.698 119.914 -0.035 0.000 2.357 384 V HA 0.384 4.505 4.120 0.002 0.000 0.284 384 V C 0.077 176.138 176.094 -0.054 0.000 1.018 384 V CA -0.537 61.757 62.300 -0.010 0.000 0.841 384 V CB 1.238 33.085 31.823 0.041 0.000 0.991 384 V HN 0.594 nan 8.190 nan 0.000 0.437 385 V N 1.496 121.378 119.914 -0.053 0.000 3.164 385 V HA 0.861 4.982 4.120 0.002 0.000 0.313 385 V C -0.592 175.504 176.094 0.003 0.000 1.188 385 V CA -0.802 61.479 62.300 -0.033 0.000 1.058 385 V CB 2.227 34.020 31.823 -0.050 0.000 1.110 385 V HN 0.760 nan 8.190 nan 0.000 0.453 386 D N -0.608 119.813 120.400 0.035 0.000 2.569 386 D HA 0.295 4.936 4.640 0.002 0.000 0.266 386 D C 0.663 176.963 176.300 -0.001 0.000 1.164 386 D CA -0.508 53.526 54.000 0.055 0.000 1.071 386 D CB 1.253 42.135 40.800 0.138 0.000 1.183 386 D HN 0.583 nan 8.370 nan 0.000 0.613 387 Q N -1.389 118.366 119.800 -0.076 0.000 2.364 387 Q HA -0.083 4.258 4.340 0.002 0.000 0.207 387 Q C 1.152 176.994 176.000 -0.263 0.000 0.970 387 Q CA 0.966 56.639 55.803 -0.216 0.000 0.888 387 Q CB -0.212 28.329 28.738 -0.328 0.000 0.951 387 Q HN 0.533 nan 8.270 nan 0.000 0.469 388 Y N -0.866 119.421 120.300 -0.022 0.000 2.546 388 Y HA 0.079 4.630 4.550 0.002 0.000 0.287 388 Y C 1.598 177.483 175.900 -0.025 0.000 1.158 388 Y CA 0.365 58.450 58.100 -0.025 0.000 1.307 388 Y CB 0.631 39.077 38.460 -0.024 0.000 1.036 388 Y HN 0.221 nan 8.280 nan 0.000 0.532 389 G N 0.740 109.592 108.800 0.088 0.000 2.141 389 G HA2 -0.297 3.664 3.960 0.002 0.000 0.231 389 G HA3 -0.297 3.664 3.960 0.002 0.000 0.231 389 G C 0.155 175.079 174.900 0.040 0.000 0.984 389 G CA -0.087 45.037 45.100 0.040 0.000 0.660 389 G HN 0.312 nan 8.290 nan 0.000 0.525 390 K N 1.258 121.700 120.400 0.070 0.000 2.234 390 K HA 0.505 4.826 4.320 0.002 0.000 0.282 390 K C -2.214 174.397 176.600 0.019 0.000 1.039 390 K CA -1.917 54.396 56.287 0.044 0.000 0.928 390 K CB 1.192 33.727 32.500 0.059 0.000 1.039 390 K HN 0.028 nan 8.250 nan 0.000 0.470 391 P HA -0.025 nan 4.420 nan 0.000 0.270 391 P C -1.055 176.243 177.300 -0.003 0.000 1.223 391 P CA -0.386 62.693 63.100 -0.035 0.000 0.785 391 P CB 0.637 32.303 31.700 -0.056 0.000 0.923 392 V N 4.017 123.928 119.914 -0.005 0.000 2.284 392 V HA 0.300 4.421 4.120 0.002 0.000 0.274 392 V C -1.861 174.248 176.094 0.025 0.000 1.023 392 V CA -1.647 60.671 62.300 0.029 0.000 0.808 392 V CB 0.998 32.849 31.823 0.047 0.000 1.035 392 V HN 0.588 nan 8.190 nan 0.000 0.445 393 P HA 0.315 nan 4.420 nan 0.000 0.282 393 P C -0.253 177.072 177.300 0.043 0.000 1.259 393 P CA -0.393 62.725 63.100 0.029 0.000 0.826 393 P CB 0.673 32.387 31.700 0.024 0.000 1.064 394 N N -2.488 116.236 118.700 0.041 0.000 2.725 394 N HA -0.149 4.591 4.740 0.002 0.000 0.251 394 N C -0.200 175.368 175.510 0.097 0.000 1.031 394 N CA 0.878 53.961 53.050 0.054 0.000 0.720 394 N CB -1.792 36.717 38.487 0.037 0.000 0.930 394 N HN 0.471 nan 8.380 nan 0.000 0.543 395 T N -0.106 114.510 114.554 0.104 0.000 2.950 395 T HA 0.641 4.992 4.350 0.002 0.000 0.288 395 T C -0.702 174.097 174.700 0.165 0.000 1.035 395 T CA -0.787 61.402 62.100 0.149 0.000 1.028 395 T CB 1.131 70.069 68.868 0.116 0.000 1.109 395 T HN 0.227 nan 8.240 nan 0.000 0.514 396 L N 4.045 125.396 121.223 0.213 0.000 2.264 396 L HA 0.671 5.012 4.340 0.002 0.000 0.289 396 L C -1.148 175.792 176.870 0.117 0.000 1.044 396 L CA -0.241 54.693 54.840 0.156 0.000 0.807 396 L CB 0.932 43.013 42.059 0.037 0.000 1.192 396 L HN 0.355 nan 8.230 nan 0.000 0.425 397 V N 5.184 125.173 119.914 0.127 0.000 2.357 397 V HA 0.495 4.616 4.120 0.002 0.000 0.284 397 V C -0.171 176.064 176.094 0.236 0.000 1.018 397 V CA -0.617 61.777 62.300 0.157 0.000 0.841 397 V CB 1.160 33.029 31.823 0.076 0.000 0.991 397 V HN 0.787 nan 8.190 nan 0.000 0.437 398 E N 4.798 125.091 120.200 0.155 0.000 2.244 398 E HA 0.846 5.197 4.350 0.002 0.000 0.266 398 E C -0.686 175.858 176.600 -0.094 0.000 0.914 398 E CA -0.871 55.599 56.400 0.117 0.000 0.794 398 E CB 2.499 32.294 29.700 0.159 0.000 1.210 398 E HN 0.744 nan 8.360 nan 0.000 0.414 399 M N 0.145 119.620 119.600 -0.209 0.000 2.569 399 M HA 0.748 5.229 4.480 0.002 0.000 0.279 399 M C -2.028 174.256 176.300 -0.026 0.000 1.253 399 M CA -0.652 54.348 55.300 -0.500 0.000 0.867 399 M CB 1.483 33.288 32.600 -1.323 0.000 1.727 399 M HN 0.591 nan 8.290 nan 0.000 0.467 400 W N 0.396 121.534 121.300 -0.269 0.000 3.363 400 W HA 0.791 5.453 4.660 0.002 0.000 0.306 400 W C -2.078 174.426 176.519 -0.025 0.000 1.253 400 W CA -0.471 56.786 57.345 -0.146 0.000 1.195 400 W CB 0.675 30.064 29.460 -0.119 0.000 1.366 400 W HN 1.171 nan 8.180 nan 0.000 0.551 401 Q N 1.788 121.655 119.800 0.111 0.000 2.630 401 Q HA 0.787 5.128 4.340 0.002 0.000 0.295 401 Q C -0.957 175.135 176.000 0.153 0.000 0.944 401 Q CA -1.183 54.652 55.803 0.054 0.000 0.766 401 Q CB 1.693 30.431 28.738 -0.000 0.000 1.471 401 Q HN 0.946 nan 8.270 nan 0.000 0.416 402 A N 1.278 124.149 122.820 0.084 0.000 2.310 402 A HA 0.393 4.714 4.320 0.002 0.000 0.260 402 A C -0.003 177.634 177.584 0.088 0.000 1.112 402 A CA 0.175 52.268 52.037 0.094 0.000 0.804 402 A CB -0.209 18.851 19.000 0.100 0.000 1.081 402 A HN 0.853 nan 8.150 nan 0.000 0.499 403 N N -0.884 117.817 118.700 0.002 0.000 2.443 403 N HA 0.425 5.166 4.740 0.002 0.000 0.294 403 N C 0.836 176.205 175.510 -0.236 0.000 1.289 403 N CA 0.185 53.055 53.050 -0.301 0.000 0.966 403 N CB 0.009 38.346 38.487 -0.250 0.000 1.122 403 N HN 0.584 nan 8.380 nan 0.000 0.569 404 A N -1.514 121.129 122.820 -0.295 0.000 2.019 404 A HA 0.102 4.423 4.320 0.002 0.000 0.219 404 A C 1.736 179.282 177.584 -0.064 0.000 1.164 404 A CA 1.522 53.447 52.037 -0.187 0.000 0.644 404 A CB -1.348 17.542 19.000 -0.183 0.000 0.805 404 A HN 0.804 nan 8.150 nan 0.000 0.449 405 G N -2.394 106.400 108.800 -0.010 0.000 3.088 405 G HA2 0.393 4.354 3.960 0.002 0.000 0.217 405 G HA3 0.393 4.354 3.960 0.002 0.000 0.217 405 G C 1.028 176.077 174.900 0.249 0.000 1.159 405 G CA 0.441 45.599 45.100 0.096 0.000 0.760 405 G HN 1.564 nan 8.290 nan 0.000 0.550 406 G N -0.293 108.626 108.800 0.198 0.000 2.141 406 G HA2 -0.248 3.713 3.960 0.002 0.000 0.242 406 G HA3 -0.248 3.713 3.960 0.002 0.000 0.242 406 G C 0.362 175.398 174.900 0.228 0.000 0.982 406 G CA 0.264 45.556 45.100 0.320 0.000 0.662 406 G HN 0.730 nan 8.290 nan 0.000 0.527 407 R N 1.030 121.620 120.500 0.149 0.000 2.404 407 R HA 0.653 4.994 4.340 0.002 0.000 0.291 407 R C 0.032 176.337 176.300 0.008 0.000 1.025 407 R CA -0.349 55.802 56.100 0.084 0.000 0.991 407 R CB 0.532 30.871 30.300 0.064 0.000 1.053 407 R HN 0.386 nan 8.270 nan 0.000 0.479 408 E N 2.445 122.618 120.200 -0.045 0.000 2.191 408 E HA 0.268 4.619 4.350 0.002 0.000 0.274 408 E C -0.713 175.902 176.600 0.024 0.000 0.948 408 E CA -0.975 55.419 56.400 -0.011 0.000 0.802 408 E CB 1.791 31.451 29.700 -0.066 0.000 1.137 408 E HN 0.368 nan 8.360 nan 0.000 0.397 409 R N 3.214 123.726 120.500 0.020 0.000 3.268 409 R HA 0.035 4.375 4.340 0.002 0.000 0.217 409 R C -0.894 175.422 176.300 0.026 0.000 1.568 409 R CA 0.140 56.231 56.100 -0.016 0.000 1.322 409 R CB -0.321 29.900 30.300 -0.131 0.000 1.280 409 R HN 0.437 nan 8.270 nan 0.000 0.667 410 H N 1.373 120.414 119.070 -0.047 0.000 2.954 410 H HA 0.136 4.693 4.556 0.002 0.000 0.361 410 H C -0.059 175.252 175.328 -0.029 0.000 1.122 410 H CA -0.661 55.361 56.048 -0.044 0.000 1.217 410 H CB 1.605 31.337 29.762 -0.050 0.000 1.776 410 H HN 0.173 nan 8.280 nan 0.000 0.533 411 K N 2.126 122.581 120.400 0.091 0.000 2.089 411 K HA -0.151 4.170 4.320 0.002 0.000 0.210 411 K C 1.336 178.048 176.600 0.187 0.000 1.048 411 K CA 2.170 58.532 56.287 0.125 0.000 0.926 411 K CB -0.076 32.453 32.500 0.049 0.000 0.714 411 K HN 0.600 nan 8.250 nan 0.000 0.448 412 N N 0.543 119.440 118.700 0.328 0.000 2.550 412 N HA -0.102 4.639 4.740 0.002 0.000 0.186 412 N C -0.163 175.361 175.510 0.023 0.000 1.110 412 N CA 0.045 53.156 53.050 0.100 0.000 0.912 412 N CB 0.031 38.513 38.487 -0.008 0.000 0.968 412 N HN 0.153 nan 8.380 nan 0.000 0.448 413 D N 0.844 121.265 120.400 0.035 0.000 2.316 413 D HA 0.107 4.748 4.640 0.002 0.000 0.245 413 D C 0.347 176.671 176.300 0.041 0.000 1.171 413 D CA -0.278 53.724 54.000 0.004 0.000 0.856 413 D CB 0.615 41.400 40.800 -0.025 0.000 1.090 413 D HN -0.103 nan 8.370 nan 0.000 0.476 414 R N 3.210 123.743 120.500 0.055 0.000 2.468 414 R HA 0.039 4.380 4.340 0.002 0.000 0.280 414 R C -0.176 176.177 176.300 0.089 0.000 0.963 414 R CA -0.611 55.524 56.100 0.059 0.000 1.083 414 R CB -0.952 29.375 30.300 0.046 0.000 1.200 414 R HN 0.466 nan 8.270 nan 0.000 0.541 415 Y N 2.371 122.657 120.300 -0.024 0.000 2.712 415 Y HA -0.095 4.456 4.550 0.002 0.000 0.333 415 Y C 1.593 177.496 175.900 0.004 0.000 1.225 415 Y CA -0.367 57.724 58.100 -0.014 0.000 1.499 415 Y CB 0.701 39.143 38.460 -0.031 0.000 1.288 415 Y HN 0.095 nan 8.280 nan 0.000 0.575 416 L N 3.263 124.164 121.223 -0.537 0.000 2.551 416 L HA 0.297 4.638 4.340 0.002 0.000 0.228 416 L C 0.975 177.534 176.870 -0.518 0.000 1.153 416 L CA 0.531 55.111 54.840 -0.435 0.000 0.851 416 L CB -0.839 41.077 42.059 -0.239 0.000 0.959 416 L HN 0.620 nan 8.230 nan 0.000 0.451 417 A N 2.068 124.375 122.820 -0.854 0.000 2.450 417 A HA 0.467 4.788 4.320 0.002 0.000 0.255 417 A C -1.981 175.501 177.584 -0.170 0.000 1.096 417 A CA -1.157 50.653 52.037 -0.380 0.000 0.778 417 A CB -0.517 18.365 19.000 -0.197 0.000 1.031 417 A HN 0.200 nan 8.150 nan 0.000 0.494 418 P HA 0.181 nan 4.420 nan 0.000 0.272 418 P C -0.259 177.028 177.300 -0.021 0.000 1.240 418 P CA -0.175 62.893 63.100 -0.053 0.000 0.791 418 P CB 0.524 32.202 31.700 -0.037 0.000 0.978 419 L N 0.856 122.077 121.223 -0.005 0.000 2.453 419 L HA 0.206 4.547 4.340 0.002 0.000 0.261 419 L C 0.983 177.868 176.870 0.026 0.000 1.179 419 L CA 0.132 54.980 54.840 0.014 0.000 0.813 419 L CB 0.101 42.172 42.059 0.019 0.000 1.110 419 L HN 0.387 nan 8.230 nan 0.000 0.466 420 D N 2.631 123.060 120.400 0.048 0.000 2.344 420 D HA 0.232 4.873 4.640 0.002 0.000 0.239 420 D C -1.870 174.506 176.300 0.126 0.000 1.064 420 D CA -2.028 52.013 54.000 0.068 0.000 0.829 420 D CB 2.061 42.892 40.800 0.052 0.000 1.129 420 D HN 0.142 nan 8.370 nan 0.000 0.506 421 P HA -0.039 nan 4.420 nan 0.000 0.228 421 P C 0.003 177.508 177.300 0.341 0.000 1.151 421 P CA 0.841 64.069 63.100 0.213 0.000 0.770 421 P CB 0.238 32.018 31.700 0.133 0.000 0.786 422 N N -2.040 116.840 118.700 0.300 0.000 2.204 422 N HA 0.188 4.929 4.740 0.002 0.000 0.219 422 N C -0.622 175.154 175.510 0.444 0.000 1.151 422 N CA -0.293 52.973 53.050 0.361 0.000 0.867 422 N CB 0.141 38.757 38.487 0.215 0.000 1.043 422 N HN 0.068 nan 8.380 nan 0.000 0.516 423 F N -0.788 119.205 119.950 0.072 0.000 2.556 423 F HA 0.568 5.096 4.527 0.002 0.000 0.314 423 F C 0.925 176.297 175.800 -0.713 0.000 1.106 423 F CA -0.832 57.080 58.000 -0.147 0.000 0.911 423 F CB 1.656 40.589 39.000 -0.113 0.000 1.190 423 F HN -0.089 nan 8.300 nan 0.000 0.448 424 G N 1.447 109.386 108.800 -1.434 0.000 2.641 424 G HA2 0.361 4.321 3.960 0.002 0.000 0.207 424 G HA3 0.361 4.321 3.960 0.002 0.000 0.207 424 G C 1.040 175.380 174.900 -0.933 0.000 1.137 424 G CA 0.287 44.602 45.100 -1.308 0.000 0.824 424 G HN 1.663 nan 8.290 nan 0.000 0.547 425 G N -1.323 106.709 108.800 -1.279 0.000 2.157 425 G HA2 -0.139 3.822 3.960 0.002 0.000 0.239 425 G HA3 -0.139 3.822 3.960 0.002 0.000 0.239 425 G C -0.031 174.748 174.900 -0.201 0.000 0.982 425 G CA 0.210 44.994 45.100 -0.528 0.000 0.650 425 G HN 1.037 nan 8.290 nan 0.000 0.527 426 V N -0.248 119.536 119.914 -0.217 0.000 2.735 426 V HA 0.958 5.079 4.120 0.002 0.000 0.310 426 V C 0.562 176.617 176.094 -0.065 0.000 1.061 426 V CA -0.052 62.202 62.300 -0.077 0.000 0.913 426 V CB 1.822 33.614 31.823 -0.051 0.000 1.005 426 V HN 1.207 nan 8.190 nan 0.000 0.428 427 G N 3.169 111.935 108.800 -0.055 0.000 2.704 427 G HA2 0.860 4.821 3.960 0.002 0.000 0.293 427 G HA3 0.860 4.821 3.960 0.002 0.000 0.293 427 G C -1.355 173.658 174.900 0.189 0.000 1.421 427 G CA -0.905 44.229 45.100 0.055 0.000 0.870 427 G HN 0.854 nan 8.290 nan 0.000 0.492 431 T N -0.688 113.870 114.554 0.006 0.000 2.795 431 T HA 0.477 4.828 4.350 0.002 0.000 0.314 431 T C 0.058 174.770 174.700 0.021 0.000 1.069 431 T CA -0.013 62.117 62.100 0.049 0.000 1.071 431 T CB 0.529 69.446 68.868 0.081 0.000 0.988 431 T HN 0.664 nan 8.240 nan 0.000 0.543 432 D N 0.058 120.487 120.400 0.049 0.000 2.506 432 D HA 0.287 4.928 4.640 0.002 0.000 0.272 432 D C 1.359 177.687 176.300 0.047 0.000 1.214 432 D CA -0.799 53.225 54.000 0.040 0.000 1.067 432 D CB -0.045 40.788 40.800 0.055 0.000 1.117 432 D HN 0.366 nan 8.370 nan 0.000 0.578 433 S N -0.921 114.806 115.700 0.045 0.000 2.402 433 S HA -0.158 4.313 4.470 0.002 0.000 0.233 433 S C 0.883 175.512 174.600 0.047 0.000 1.030 433 S CA 1.324 59.549 58.200 0.041 0.000 1.003 433 S CB -0.372 62.850 63.200 0.036 0.000 0.813 433 S HN 0.523 nan 8.310 nan 0.000 0.477 434 D N 0.137 120.591 120.400 0.089 0.000 2.328 434 D HA 0.241 4.882 4.640 0.002 0.000 0.221 434 D C 1.339 177.581 176.300 -0.097 0.000 1.072 434 D CA 0.632 54.671 54.000 0.066 0.000 0.850 434 D CB 0.322 41.252 40.800 0.218 0.000 0.922 434 D HN 0.516 nan 8.370 nan 0.000 0.516 435 G N 0.844 109.605 108.800 -0.064 0.000 2.157 435 G HA2 -0.284 3.677 3.960 0.002 0.000 0.248 435 G HA3 -0.284 3.677 3.960 0.002 0.000 0.248 435 G C -0.007 174.775 174.900 -0.197 0.000 0.979 435 G CA -0.308 44.709 45.100 -0.138 0.000 0.650 435 G HN 0.315 nan 8.290 nan 0.000 0.529 436 Y N 0.241 120.558 120.300 0.029 0.000 2.309 436 Y HA 0.563 5.113 4.550 0.001 0.000 0.327 436 Y C 0.825 176.745 175.900 0.032 0.000 1.172 436 Y CA -0.026 58.067 58.100 -0.011 0.000 1.280 436 Y CB 0.580 38.998 38.460 -0.070 0.000 1.234 436 Y HN 0.429 nan 8.280 nan 0.000 0.512 437 Y N -1.010 119.365 120.300 0.124 0.000 2.634 437 Y HA 0.856 5.407 4.550 0.001 0.000 0.340 437 Y C -0.850 175.028 175.900 -0.038 0.000 1.058 437 Y CA -1.518 56.565 58.100 -0.028 0.000 1.081 437 Y CB 1.744 40.163 38.460 -0.068 0.000 1.295 437 Y HN 0.465 nan 8.280 nan 0.000 0.487 438 S N 0.626 116.275 115.700 -0.084 0.000 2.542 438 S HA 0.767 5.238 4.470 0.002 0.000 0.276 438 S C -1.885 172.674 174.600 -0.067 0.000 1.148 438 S CA -0.738 57.422 58.200 -0.067 0.000 0.886 438 S CB 0.853 64.037 63.200 -0.026 0.000 1.109 438 S HN 0.667 nan 8.310 nan 0.000 0.458 439 F N 0.888 121.037 119.950 0.331 0.000 2.620 439 F HA 0.734 5.262 4.527 0.001 0.000 0.320 439 F C 0.327 176.234 175.800 0.178 0.000 1.069 439 F CA -0.900 57.256 58.000 0.261 0.000 0.953 439 F CB 2.024 41.171 39.000 0.244 0.000 1.322 439 F HN 0.721 nan 8.300 nan 0.000 0.479 440 R N 0.716 121.406 120.500 0.317 0.000 2.670 440 R HA 0.762 5.103 4.340 0.002 0.000 0.289 440 R C -1.211 175.207 176.300 0.196 0.000 0.965 440 R CA -0.113 56.114 56.100 0.211 0.000 0.899 440 R CB 2.178 32.549 30.300 0.118 0.000 1.173 440 R HN 0.873 nan 8.270 nan 0.000 0.456 441 T N 2.540 117.208 114.554 0.189 0.000 2.658 441 T HA 0.417 4.768 4.350 0.002 0.000 0.305 441 T C -1.375 173.408 174.700 0.138 0.000 1.551 441 T CA -0.635 61.587 62.100 0.205 0.000 0.985 441 T CB 0.714 69.702 68.868 0.200 0.000 1.731 441 T HN 0.538 nan 8.240 nan 0.000 0.486 442 I N -0.014 120.602 120.570 0.077 0.000 2.707 442 I HA 0.688 4.859 4.170 0.002 0.000 0.309 442 I C -0.037 175.997 176.117 -0.139 0.000 1.001 442 I CA -1.007 60.245 61.300 -0.080 0.000 1.129 442 I CB 1.107 38.969 38.000 -0.230 0.000 1.308 442 I HN 0.564 nan 8.210 nan 0.000 0.466 443 K N 4.643 124.922 120.400 -0.201 0.000 2.379 443 K HA 0.360 4.681 4.320 0.002 0.000 0.284 443 K C -2.321 174.089 176.600 -0.317 0.000 1.044 443 K CA -1.489 54.586 56.287 -0.353 0.000 0.974 443 K CB 0.536 32.761 32.500 -0.459 0.000 0.962 443 K HN 0.499 nan 8.250 nan 0.000 0.474 444 P HA 0.142 nan 4.420 nan 0.000 0.276 444 P C -0.431 176.778 177.300 -0.151 0.000 1.244 444 P CA -0.453 62.538 63.100 -0.182 0.000 0.801 444 P CB 1.128 32.756 31.700 -0.120 0.000 1.006 445 G N 1.152 109.919 108.800 -0.054 0.000 2.434 445 G HA2 0.556 4.517 3.960 0.002 0.000 0.330 445 G HA3 0.556 4.517 3.960 0.002 0.000 0.330 445 G C -2.619 172.347 174.900 0.109 0.000 1.155 445 G CA -1.651 43.458 45.100 0.015 0.000 0.917 445 G HN 0.353 nan 8.290 nan 0.000 0.493 446 P HA 0.270 nan 4.420 nan 0.000 0.274 446 P C -1.498 175.962 177.300 0.267 0.000 1.231 446 P CA -0.038 63.130 63.100 0.113 0.000 0.790 446 P CB 0.858 32.639 31.700 0.136 0.000 0.951 447 Y N -1.027 119.369 120.300 0.159 0.000 2.553 447 Y HA 0.728 5.279 4.550 0.002 0.000 0.347 447 Y C -3.024 172.652 175.900 -0.373 0.000 1.019 447 Y CA -3.531 54.470 58.100 -0.165 0.000 1.032 447 Y CB 0.571 38.868 38.460 -0.272 0.000 1.284 447 Y HN 0.171 nan 8.280 nan 0.000 0.466 448 P HA 0.248 nan 4.420 nan 0.000 0.278 448 P C -1.076 176.122 177.300 -0.169 0.000 1.258 448 P CA 0.092 62.563 63.100 -1.050 0.000 0.811 448 P CB 1.457 32.232 31.700 -1.542 0.000 1.063 449 W N -0.245 120.809 121.300 -0.410 0.000 2.988 449 W HA 0.440 5.100 4.660 0.001 0.000 0.355 449 W C -0.995 175.434 176.519 -0.151 0.000 1.233 449 W CA -1.226 56.014 57.345 -0.174 0.000 1.176 449 W CB 0.337 29.783 29.460 -0.023 0.000 1.477 449 W HN 0.157 nan 8.180 nan 0.000 0.582 450 R N 2.428 122.821 120.500 -0.179 0.000 3.701 450 R HA 0.101 4.442 4.340 0.002 0.000 0.210 450 R C -0.069 175.967 176.300 -0.440 0.000 1.598 450 R CA 0.108 56.049 56.100 -0.265 0.000 1.427 450 R CB -0.199 30.048 30.300 -0.088 0.000 1.339 450 R HN 0.479 nan 8.270 nan 0.000 0.720 451 N N 0.144 118.380 118.700 -0.773 0.000 2.599 451 N HA 0.133 4.874 4.740 0.002 0.000 0.147 451 N C 0.554 175.803 175.510 -0.435 0.000 1.447 451 N CA 0.249 52.842 53.050 -0.761 0.000 1.107 451 N CB 0.040 37.583 38.487 -1.574 0.000 1.169 451 N HN 0.286 nan 8.380 nan 0.000 0.388 452 G N -0.270 108.271 108.800 -0.432 0.000 2.651 452 G HA2 0.274 4.235 3.960 0.002 0.000 0.260 452 G HA3 0.274 4.235 3.960 0.002 0.000 0.260 452 G C -1.750 173.014 174.900 -0.227 0.000 1.216 452 G CA -0.645 44.310 45.100 -0.242 0.000 0.913 452 G HN 0.414 nan 8.290 nan 0.000 0.535 453 P HA -0.008 nan 4.420 nan 0.000 0.226 453 P C 0.526 177.776 177.300 -0.083 0.000 1.153 453 P CA 0.934 63.972 63.100 -0.104 0.000 0.777 453 P CB 0.392 32.060 31.700 -0.055 0.000 0.794 454 N N -0.203 118.463 118.700 -0.056 0.000 2.646 454 N HA 0.080 4.821 4.740 0.002 0.000 0.296 454 N C -1.304 174.274 175.510 0.113 0.000 1.886 454 N CA -0.178 52.914 53.050 0.071 0.000 0.855 454 N CB -0.138 38.441 38.487 0.154 0.000 1.336 454 N HN -0.243 nan 8.380 nan 0.000 0.496 455 D N -0.037 120.279 120.400 -0.141 0.000 2.225 455 D HA 0.375 5.016 4.640 0.002 0.000 0.249 455 D C -0.603 175.651 176.300 -0.078 0.000 1.052 455 D CA 0.304 54.255 54.000 -0.083 0.000 0.909 455 D CB 0.832 41.381 40.800 -0.419 0.000 1.186 455 D HN 0.197 nan 8.370 nan 0.000 0.431 456 W N 1.431 122.844 121.300 0.188 0.000 2.968 456 W HA 0.255 4.916 4.660 0.002 0.000 0.337 456 W C -0.058 176.499 176.519 0.064 0.000 1.060 456 W CA -0.840 56.600 57.345 0.159 0.000 1.240 456 W CB 1.116 30.595 29.460 0.031 0.000 1.370 456 W HN -0.097 nan 8.180 nan 0.000 0.459 457 R N 3.085 123.571 120.500 -0.023 0.000 2.401 457 R HA 0.230 4.571 4.340 0.002 0.000 0.299 457 R C -2.215 174.005 176.300 -0.133 0.000 1.064 457 R CA -1.837 54.065 56.100 -0.330 0.000 1.000 457 R CB -0.049 29.756 30.300 -0.825 0.000 0.973 457 R HN 0.096 nan 8.270 nan 0.000 0.438 458 P HA -0.029 nan 4.420 nan 0.000 0.269 458 P C -0.557 176.845 177.300 0.170 0.000 1.217 458 P CA -0.089 63.035 63.100 0.040 0.000 0.783 458 P CB 0.476 32.183 31.700 0.011 0.000 0.898 459 A N 2.487 125.398 122.820 0.152 0.000 2.546 459 A HA 0.288 4.609 4.320 0.002 0.000 0.243 459 A C 0.342 178.092 177.584 0.277 0.000 1.063 459 A CA 0.670 52.785 52.037 0.130 0.000 0.757 459 A CB -0.784 18.243 19.000 0.045 0.000 0.991 459 A HN 0.786 nan 8.150 nan 0.000 0.503 460 H N -0.266 118.821 119.070 0.028 0.000 3.042 460 H HA 0.610 5.167 4.556 0.001 0.000 0.346 460 H C -1.953 173.230 175.328 -0.242 0.000 1.294 460 H CA -1.205 54.721 56.048 -0.203 0.000 1.141 460 H CB 0.833 30.314 29.762 -0.468 0.000 1.872 460 H HN 0.455 nan 8.280 nan 0.000 0.541 461 I N 2.747 123.085 120.570 -0.387 0.000 2.436 461 I HA 0.177 4.348 4.170 0.002 0.000 0.289 461 I C -0.023 175.795 176.117 -0.499 0.000 1.010 461 I CA -0.704 60.364 61.300 -0.387 0.000 1.098 461 I CB 1.599 39.486 38.000 -0.188 0.000 1.266 461 I HN 0.451 nan 8.210 nan 0.000 0.434 462 H N 5.910 124.600 119.070 -0.634 0.000 2.683 462 H HA 0.302 4.859 4.556 0.002 0.000 0.339 462 H C -1.074 173.709 175.328 -0.909 0.000 1.081 462 H CA 0.463 55.965 56.048 -0.910 0.000 1.432 462 H CB 1.089 29.718 29.762 -1.887 0.000 1.462 462 H HN 0.308 nan 8.280 nan 0.000 0.557 463 F N 0.031 119.674 119.950 -0.512 0.000 2.563 463 F HA 0.476 5.004 4.527 0.002 0.000 0.316 463 F C 0.507 176.277 175.800 -0.051 0.000 1.076 463 F CA -0.554 57.295 58.000 -0.252 0.000 0.921 463 F CB 2.475 41.418 39.000 -0.094 0.000 1.209 463 F HN 0.559 nan 8.300 nan 0.000 0.462 464 G N 2.844 111.788 108.800 0.240 0.000 2.643 464 G HA2 0.703 4.664 3.960 0.002 0.000 0.305 464 G HA3 0.703 4.664 3.960 0.002 0.000 0.305 464 G C -1.922 173.106 174.900 0.212 0.000 1.387 464 G CA -0.545 44.717 45.100 0.269 0.000 0.982 464 G HN 0.435 nan 8.290 nan 0.000 0.501 465 I N 1.504 122.179 120.570 0.175 0.000 2.499 465 I HA 0.270 4.441 4.170 0.002 0.000 0.288 465 I C 1.168 177.357 176.117 0.121 0.000 1.048 465 I CA -0.670 60.713 61.300 0.138 0.000 1.062 465 I CB 2.336 40.406 38.000 0.116 0.000 1.238 465 I HN 0.560 nan 8.210 nan 0.000 0.426 466 S N 3.782 119.565 115.700 0.138 0.000 2.371 466 S HA 0.420 4.890 4.470 0.002 0.000 0.221 466 S C 1.174 175.836 174.600 0.103 0.000 1.036 466 S CA 0.432 58.727 58.200 0.157 0.000 0.965 466 S CB -0.463 62.913 63.200 0.294 0.000 0.845 466 S HN 1.376 nan 8.310 nan 0.000 0.475 467 G N 2.310 111.172 108.800 0.104 0.000 2.750 467 G HA2 -0.173 3.788 3.960 0.002 0.000 0.228 467 G HA3 -0.173 3.788 3.960 0.002 0.000 0.228 467 G C -1.957 172.974 174.900 0.052 0.000 1.367 467 G CA -0.159 44.980 45.100 0.066 0.000 0.871 467 G HN 0.395 nan 8.290 nan 0.000 0.560 468 P HA 0.161 nan 4.420 nan 0.000 0.241 468 P C 0.662 177.960 177.300 -0.004 0.000 1.191 468 P CA 1.667 64.806 63.100 0.064 0.000 0.771 468 P CB 0.148 31.956 31.700 0.180 0.000 0.929 469 S N -0.902 114.708 115.700 -0.150 0.000 2.656 469 S HA 0.371 4.842 4.470 0.002 0.000 0.273 469 S C 1.021 175.508 174.600 -0.189 0.000 1.168 469 S CA -0.766 57.316 58.200 -0.197 0.000 0.817 469 S CB 0.381 63.371 63.200 -0.349 0.000 1.146 469 S HN -0.022 nan 8.310 nan 0.000 0.475 470 I N -1.296 119.196 120.570 -0.130 0.000 2.614 470 I HA 0.171 4.341 4.170 0.002 0.000 0.258 470 I C 2.104 178.137 176.117 -0.141 0.000 1.189 470 I CA 1.241 62.488 61.300 -0.089 0.000 1.462 470 I CB -0.735 37.239 38.000 -0.043 0.000 1.092 470 I HN 0.666 nan 8.210 nan 0.000 0.442 471 A N 1.944 124.612 122.820 -0.253 0.000 2.015 471 A HA -0.141 4.180 4.320 0.002 0.000 0.219 471 A C 2.372 179.777 177.584 -0.298 0.000 1.163 471 A CA 2.122 53.995 52.037 -0.274 0.000 0.646 471 A CB -1.085 17.697 19.000 -0.363 0.000 0.806 471 A HN 0.665 nan 8.150 nan 0.000 0.448 472 T N -2.530 111.798 114.554 -0.376 0.000 3.060 472 T HA 0.174 4.525 4.350 0.002 0.000 0.249 472 T C 0.771 175.421 174.700 -0.084 0.000 1.079 472 T CA 0.384 62.345 62.100 -0.231 0.000 1.013 472 T CB -0.321 68.409 68.868 -0.231 0.000 0.975 472 T HN 0.393 nan 8.240 nan 0.000 0.518 473 K N 1.438 121.801 120.400 -0.062 0.000 2.414 473 K HA 0.398 4.719 4.320 0.002 0.000 0.272 473 K C -0.800 175.818 176.600 0.031 0.000 0.993 473 K CA -0.418 55.873 56.287 0.007 0.000 0.964 473 K CB 0.259 32.773 32.500 0.024 0.000 0.925 473 K HN 0.289 nan 8.250 nan 0.000 0.487 474 L N 4.252 125.518 121.223 0.072 0.000 2.545 474 L HA 0.528 4.869 4.340 0.002 0.000 0.258 474 L C -1.802 175.147 176.870 0.131 0.000 0.942 474 L CA -0.439 54.455 54.840 0.090 0.000 0.855 474 L CB 1.732 43.852 42.059 0.103 0.000 1.374 474 L HN 0.805 nan 8.230 nan 0.000 0.411 475 I N 3.242 123.897 120.570 0.141 0.000 2.436 475 I HA 0.619 4.790 4.170 0.002 0.000 0.289 475 I C -0.279 175.928 176.117 0.150 0.000 1.010 475 I CA -0.186 61.223 61.300 0.182 0.000 1.098 475 I CB 2.111 40.244 38.000 0.221 0.000 1.266 475 I HN 0.727 nan 8.210 nan 0.000 0.434 476 T N 4.758 119.391 114.554 0.132 0.000 2.647 476 T HA 0.491 4.841 4.350 0.002 0.000 0.295 476 T C -1.727 172.942 174.700 -0.053 0.000 1.126 476 T CA -0.435 61.708 62.100 0.072 0.000 1.040 476 T CB 1.951 70.882 68.868 0.104 0.000 1.472 476 T HN 0.589 nan 8.240 nan 0.000 0.500 477 Q N 1.242 120.921 119.800 -0.202 0.000 2.285 477 Q HA 0.511 4.852 4.340 0.002 0.000 0.269 477 Q C -1.353 174.159 176.000 -0.814 0.000 1.030 477 Q CA -0.579 54.903 55.803 -0.534 0.000 0.788 477 Q CB 2.838 31.156 28.738 -0.701 0.000 1.266 477 Q HN 0.630 nan 8.270 nan 0.000 0.438 478 L N 2.851 123.514 121.223 -0.934 0.000 2.326 478 L HA 0.487 4.828 4.340 0.002 0.000 0.278 478 L C -1.487 174.656 176.870 -1.211 0.000 1.092 478 L CA -0.286 53.792 54.840 -1.270 0.000 0.810 478 L CB 0.456 41.694 42.059 -1.368 0.000 1.153 478 L HN 0.628 nan 8.230 nan 0.000 0.439 479 Y N 3.130 123.048 120.300 -0.636 0.000 2.621 479 Y HA 0.506 5.057 4.550 0.002 0.000 0.334 479 Y C -0.732 174.743 175.900 -0.709 0.000 1.074 479 Y CA -0.571 57.232 58.100 -0.496 0.000 1.149 479 Y CB 1.609 39.919 38.460 -0.250 0.000 1.302 479 Y HN 0.349 nan 8.280 nan 0.000 0.501 480 F N 0.389 120.314 119.950 -0.041 0.000 2.458 480 F HA 0.249 4.777 4.527 0.001 0.000 0.336 480 F C 0.264 176.075 175.800 0.018 0.000 1.114 480 F CA -1.143 56.775 58.000 -0.137 0.000 0.987 480 F CB 1.385 40.212 39.000 -0.289 0.000 1.130 480 F HN 0.413 nan 8.300 nan 0.000 0.458 481 E N 1.888 122.232 120.200 0.241 0.000 2.694 481 E HA 0.186 4.537 4.350 0.002 0.000 0.250 481 E C 1.098 177.805 176.600 0.178 0.000 0.963 481 E CA 1.255 57.779 56.400 0.207 0.000 0.949 481 E CB 0.067 29.916 29.700 0.249 0.000 0.911 481 E HN 0.948 nan 8.360 nan 0.000 0.500 482 G N 4.243 113.107 108.800 0.106 0.000 2.213 482 G HA2 -0.268 3.693 3.960 0.002 0.000 0.236 482 G HA3 -0.268 3.693 3.960 0.002 0.000 0.236 482 G C 0.083 175.013 174.900 0.050 0.000 0.991 482 G CA 0.054 45.197 45.100 0.073 0.000 0.629 482 G HN 0.704 nan 8.290 nan 0.000 0.517 483 D N 1.979 122.416 120.400 0.062 0.000 2.426 483 D HA 0.239 4.880 4.640 0.002 0.000 0.261 483 D C 0.074 176.369 176.300 -0.007 0.000 1.245 483 D CA -0.842 53.179 54.000 0.035 0.000 0.917 483 D CB 1.235 42.075 40.800 0.067 0.000 1.123 483 D HN 0.258 nan 8.370 nan 0.000 0.508 484 P HA -0.097 nan 4.420 nan 0.000 0.226 484 P C 1.612 178.882 177.300 -0.049 0.000 1.153 484 P CA 0.522 63.601 63.100 -0.035 0.000 0.777 484 P CB 0.281 31.958 31.700 -0.039 0.000 0.794 485 L N -1.135 120.059 121.223 -0.048 0.000 2.376 485 L HA -0.058 4.283 4.340 0.002 0.000 0.219 485 L C 2.584 179.397 176.870 -0.095 0.000 1.133 485 L CA 0.625 55.436 54.840 -0.049 0.000 0.816 485 L CB -0.726 41.322 42.059 -0.018 0.000 0.933 485 L HN -0.132 nan 8.230 nan 0.000 0.449 486 I N 0.603 121.092 120.570 -0.135 0.000 2.127 486 I HA -0.212 3.959 4.170 0.002 0.000 0.241 486 I C -0.352 175.637 176.117 -0.212 0.000 1.075 486 I CA 1.425 62.575 61.300 -0.250 0.000 1.334 486 I CB -1.397 36.452 38.000 -0.252 0.000 1.040 486 I HN 0.252 nan 8.210 nan 0.000 0.405 487 P HA -0.049 nan 4.420 nan 0.000 0.237 487 P C 1.172 178.422 177.300 -0.084 0.000 1.178 487 P CA 1.250 64.284 63.100 -0.110 0.000 0.766 487 P CB -0.052 31.602 31.700 -0.076 0.000 0.876 488 M N -2.338 117.220 119.600 -0.070 0.000 2.371 488 M HA 0.126 4.607 4.480 0.002 0.000 0.246 488 M C 0.641 176.934 176.300 -0.013 0.000 1.103 488 M CA -0.156 55.125 55.300 -0.031 0.000 1.010 488 M CB -0.025 32.572 32.600 -0.004 0.000 1.457 488 M HN -0.123 nan 8.290 nan 0.000 0.486 489 C N 4.678 123.945 119.300 -0.055 0.000 2.576 489 C HA 0.237 4.698 4.460 0.002 0.000 0.401 489 C C -0.699 174.274 174.990 -0.028 0.000 1.314 489 C CA -1.449 57.552 59.018 -0.028 0.000 1.855 489 C CB 0.459 28.101 27.740 -0.163 0.000 2.537 489 C HN 0.309 nan 8.230 nan 0.000 0.578 490 P HA -0.085 nan 4.420 nan 0.000 0.223 490 P C 1.500 178.786 177.300 -0.023 0.000 1.151 490 P CA 1.483 64.618 63.100 0.058 0.000 0.787 490 P CB 0.120 31.906 31.700 0.144 0.000 0.788 491 I N -0.648 119.828 120.570 -0.156 0.000 2.252 491 I HA -0.167 4.004 4.170 0.002 0.000 0.245 491 I C 2.477 178.470 176.117 -0.206 0.000 1.102 491 I CA 1.076 62.166 61.300 -0.350 0.000 1.385 491 I CB -0.558 37.084 38.000 -0.598 0.000 1.064 491 I HN -0.207 nan 8.210 nan 0.000 0.414 492 V N 0.810 120.585 119.914 -0.232 0.000 2.343 492 V HA -0.263 3.858 4.120 0.002 0.000 0.247 492 V C 2.107 178.105 176.094 -0.161 0.000 1.051 492 V CA 1.719 63.870 62.300 -0.249 0.000 1.036 492 V CB -0.648 30.905 31.823 -0.449 0.000 0.654 492 V HN 0.382 nan 8.190 nan 0.000 0.451 493 K N 0.829 121.157 120.400 -0.120 0.000 2.555 493 K HA -0.063 4.258 4.320 0.002 0.000 0.193 493 K C 2.154 178.732 176.600 -0.036 0.000 1.032 493 K CA 1.094 57.336 56.287 -0.075 0.000 1.004 493 K CB -0.200 32.270 32.500 -0.049 0.000 0.804 493 K HN 0.648 nan 8.250 nan 0.000 0.496 494 S N 0.697 116.386 115.700 -0.018 0.000 2.447 494 S HA -0.053 4.418 4.470 0.002 0.000 0.233 494 S C 0.904 175.497 174.600 -0.011 0.000 1.006 494 S CA 0.320 58.536 58.200 0.027 0.000 0.957 494 S CB -0.298 62.947 63.200 0.075 0.000 0.773 494 S HN 0.159 nan 8.310 nan 0.000 0.507 495 I N 2.146 122.678 120.570 -0.064 0.000 2.308 495 I HA 0.290 4.460 4.170 0.002 0.000 0.293 495 I C 1.445 177.484 176.117 -0.131 0.000 1.078 495 I CA -0.276 60.949 61.300 -0.124 0.000 1.292 495 I CB 1.073 38.958 38.000 -0.191 0.000 1.423 495 I HN 0.255 nan 8.210 nan 0.000 0.493 496 A N 5.548 128.304 122.820 -0.107 0.000 1.897 496 A HA -0.153 4.168 4.320 0.002 0.000 0.215 496 A C 1.188 178.707 177.584 -0.108 0.000 1.181 496 A CA 0.856 52.844 52.037 -0.081 0.000 0.620 496 A CB -0.400 18.577 19.000 -0.038 0.000 0.821 496 A HN 0.802 nan 8.150 nan 0.000 0.443 497 N N 0.181 118.778 118.700 -0.171 0.000 2.442 497 N HA 0.222 4.963 4.740 0.002 0.000 0.265 497 N C -2.058 173.315 175.510 -0.228 0.000 1.138 497 N CA -1.497 51.448 53.050 -0.176 0.000 0.956 497 N CB 1.152 39.509 38.487 -0.217 0.000 1.067 497 N HN -0.063 nan 8.380 nan 0.000 0.474 498 P HA -0.154 nan 4.420 nan 0.000 0.219 498 P C 0.195 177.422 177.300 -0.122 0.000 1.146 498 P CA 1.235 64.266 63.100 -0.115 0.000 0.808 498 P CB 0.230 31.894 31.700 -0.061 0.000 0.779 499 E N -0.689 119.445 120.200 -0.109 0.000 2.204 499 E HA -0.080 4.271 4.350 0.002 0.000 0.194 499 E C 2.011 178.528 176.600 -0.139 0.000 0.989 499 E CA 0.950 57.331 56.400 -0.031 0.000 0.824 499 E CB -0.374 29.418 29.700 0.153 0.000 0.756 499 E HN 0.194 nan 8.360 nan 0.000 0.477 500 A N 0.780 123.228 122.820 -0.621 0.000 1.929 500 A HA -0.080 4.241 4.320 0.002 0.000 0.216 500 A C 2.432 179.793 177.584 -0.372 0.000 1.176 500 A CA 0.659 52.150 52.037 -0.910 0.000 0.628 500 A CB -0.377 17.581 19.000 -1.738 0.000 0.816 500 A HN 0.094 nan 8.150 nan 0.000 0.444 501 V N 0.268 120.015 119.914 -0.279 0.000 2.332 501 V HA -0.287 3.834 4.120 0.002 0.000 0.248 501 V C 2.670 178.730 176.094 -0.056 0.000 1.055 501 V CA 2.018 64.229 62.300 -0.148 0.000 1.038 501 V CB -0.808 30.923 31.823 -0.153 0.000 0.651 501 V HN 0.532 nan 8.190 nan 0.000 0.450 502 Q N -0.191 119.586 119.800 -0.038 0.000 2.197 502 Q HA -0.270 4.071 4.340 0.002 0.000 0.207 502 Q C 2.236 178.276 176.000 0.066 0.000 0.984 502 Q CA 1.611 57.426 55.803 0.020 0.000 0.869 502 Q CB -0.429 28.327 28.738 0.030 0.000 0.906 502 Q HN 0.691 nan 8.270 nan 0.000 0.426 503 Q N -0.281 119.563 119.800 0.074 0.000 2.364 503 Q HA -0.032 4.309 4.340 0.002 0.000 0.209 503 Q C 1.514 177.617 176.000 0.172 0.000 0.977 503 Q CA 0.524 56.394 55.803 0.111 0.000 0.885 503 Q CB 0.166 28.992 28.738 0.146 0.000 0.941 503 Q HN 0.365 nan 8.270 nan 0.000 0.464 504 L N 0.226 121.555 121.223 0.176 0.000 2.607 504 L HA 0.229 4.569 4.340 0.002 0.000 0.228 504 L C 0.304 177.276 176.870 0.170 0.000 1.123 504 L CA -0.143 54.849 54.840 0.253 0.000 0.890 504 L CB 0.418 42.598 42.059 0.202 0.000 1.103 504 L HN 0.091 nan 8.230 nan 0.000 0.468 505 I N 1.236 121.895 120.570 0.149 0.000 2.297 505 I HA 0.234 4.405 4.170 0.002 0.000 0.291 505 I C 0.760 176.928 176.117 0.085 0.000 1.033 505 I CA -0.365 60.977 61.300 0.070 0.000 1.253 505 I CB 1.238 39.281 38.000 0.072 0.000 1.396 505 I HN -0.003 nan 8.210 nan 0.000 0.476 506 A N 8.276 131.063 122.820 -0.055 0.000 2.462 506 A HA 0.302 4.623 4.320 0.002 0.000 0.243 506 A C 0.083 177.827 177.584 0.268 0.000 1.076 506 A CA -0.197 51.900 52.037 0.099 0.000 0.773 506 A CB 0.250 19.145 19.000 -0.175 0.000 1.010 506 A HN 0.638 nan 8.150 nan 0.000 0.493 507 K N 1.864 122.438 120.400 0.291 0.000 2.138 507 K HA 0.363 4.684 4.320 0.002 0.000 0.263 507 K C -0.647 176.050 176.600 0.162 0.000 0.965 507 K CA -0.937 55.496 56.287 0.242 0.000 0.868 507 K CB 1.826 34.403 32.500 0.129 0.000 1.083 507 K HN 0.570 nan 8.250 nan 0.000 0.443 508 L N 2.273 123.482 121.223 -0.024 0.000 2.578 508 L HA -0.069 4.271 4.340 0.002 0.000 0.279 508 L C -0.159 176.555 176.870 -0.259 0.000 1.227 508 L CA 1.039 55.590 54.840 -0.482 0.000 0.900 508 L CB -0.069 41.831 42.059 -0.265 0.000 1.144 508 L HN 0.560 nan 8.230 nan 0.000 0.496 509 D N 5.005 125.231 120.400 -0.290 0.000 2.404 509 D HA 0.148 4.789 4.640 0.002 0.000 0.267 509 D C 0.811 177.046 176.300 -0.108 0.000 1.194 509 D CA -0.401 53.525 54.000 -0.123 0.000 0.910 509 D CB 0.683 41.450 40.800 -0.056 0.000 1.090 509 D HN 0.460 nan 8.370 nan 0.000 0.511 510 M N 1.269 120.814 119.600 -0.093 0.000 2.267 510 M HA -0.110 4.371 4.480 0.002 0.000 0.263 510 M C 1.298 177.571 176.300 -0.045 0.000 1.063 510 M CA 0.857 56.117 55.300 -0.067 0.000 1.090 510 M CB -0.740 31.828 32.600 -0.053 0.000 1.392 510 M HN 0.368 nan 8.290 nan 0.000 0.422 511 N N 0.254 118.930 118.700 -0.039 0.000 2.244 511 N HA -0.136 4.605 4.740 0.002 0.000 0.183 511 N C 1.184 176.675 175.510 -0.031 0.000 1.016 511 N CA 1.010 54.042 53.050 -0.031 0.000 0.866 511 N CB -0.390 38.080 38.487 -0.028 0.000 0.980 511 N HN 0.374 nan 8.380 nan 0.000 0.430 512 N N 0.339 119.020 118.700 -0.032 0.000 2.299 512 N HA 0.154 4.895 4.740 0.002 0.000 0.187 512 N C -0.283 175.220 175.510 -0.013 0.000 1.099 512 N CA -0.165 52.870 53.050 -0.025 0.000 0.867 512 N CB 0.261 38.737 38.487 -0.018 0.000 0.974 512 N HN 0.139 nan 8.380 nan 0.000 0.477 513 A N 0.401 123.209 122.820 -0.019 0.000 2.483 513 A HA 0.197 4.518 4.320 0.002 0.000 0.238 513 A C 0.009 177.592 177.584 -0.002 0.000 1.070 513 A CA -0.050 51.980 52.037 -0.011 0.000 0.770 513 A CB 0.039 19.024 19.000 -0.026 0.000 1.008 513 A HN 0.211 nan 8.150 nan 0.000 0.497 514 N N 2.361 121.067 118.700 0.009 0.000 2.420 514 N HA 0.391 5.132 4.740 0.002 0.000 0.249 514 N C -2.760 172.754 175.510 0.006 0.000 1.033 514 N CA -1.450 51.605 53.050 0.009 0.000 0.944 514 N CB 0.878 39.376 38.487 0.018 0.000 1.113 514 N HN 0.311 nan 8.380 nan 0.000 0.502 515 P HA 0.023 nan 4.420 nan 0.000 0.267 515 P C 0.374 177.676 177.300 0.003 0.000 1.200 515 P CA 0.084 63.184 63.100 -0.000 0.000 0.772 515 P CB 0.407 32.105 31.700 -0.002 0.000 0.855 516 M N -0.521 119.080 119.600 0.002 0.000 2.703 516 M HA -0.255 4.226 4.480 0.002 0.000 0.186 516 M C 0.260 176.564 176.300 0.007 0.000 0.582 516 M CA 1.441 56.743 55.300 0.004 0.000 0.578 516 M CB -2.219 30.384 32.600 0.003 0.000 2.115 516 M HN 0.547 nan 8.290 nan 0.000 0.611 517 D N -0.538 119.868 120.400 0.010 0.000 2.769 517 D HA 0.203 4.844 4.640 0.002 0.000 0.155 517 D C -0.130 176.182 176.300 0.020 0.000 1.479 517 D CA 1.484 55.493 54.000 0.015 0.000 1.511 517 D CB 0.592 41.402 40.800 0.017 0.000 1.634 517 D HN 0.562 nan 8.370 nan 0.000 0.282 518 C N 1.389 120.704 119.300 0.025 0.000 2.783 518 C HA 0.820 5.281 4.460 0.002 0.000 0.312 518 C C 0.405 175.415 174.990 0.034 0.000 1.182 518 C CA -1.277 57.763 59.018 0.037 0.000 1.432 518 C CB 0.304 28.077 27.740 0.055 0.000 1.933 518 C HN 0.387 nan 8.230 nan 0.000 0.473 519 L N 2.042 123.289 121.223 0.041 0.000 2.505 519 L HA 0.695 5.036 4.340 0.002 0.000 0.226 519 L C 0.833 177.730 176.870 0.045 0.000 1.211 519 L CA 0.282 55.131 54.840 0.016 0.000 0.828 519 L CB 0.484 42.548 42.059 0.009 0.000 1.331 519 L HN 1.076 nan 8.230 nan 0.000 0.513 520 A N -0.570 122.233 122.820 -0.027 0.000 2.556 520 A HA 0.745 5.066 4.320 0.002 0.000 0.294 520 A C -1.889 175.620 177.584 -0.126 0.000 1.091 520 A CA -0.359 51.705 52.037 0.044 0.000 0.704 520 A CB 1.256 20.270 19.000 0.023 0.000 1.300 520 A HN 0.460 nan 8.150 nan 0.000 0.406 521 Y N -0.441 119.950 120.300 0.151 0.000 2.545 521 Y HA 0.732 5.282 4.550 0.001 0.000 0.348 521 Y C 0.168 176.154 175.900 0.143 0.000 1.002 521 Y CA -0.499 57.697 58.100 0.161 0.000 1.039 521 Y CB 2.279 40.877 38.460 0.230 0.000 1.271 521 Y HN 0.818 nan 8.280 nan 0.000 0.467 522 R N 1.935 122.594 120.500 0.264 0.000 2.562 522 R HA 0.630 4.971 4.340 0.002 0.000 0.298 522 R C -2.347 174.128 176.300 0.291 0.000 0.961 522 R CA -0.517 55.704 56.100 0.200 0.000 0.881 522 R CB 0.782 31.150 30.300 0.114 0.000 1.159 522 R HN 0.527 nan 8.270 nan 0.000 0.450 523 F N 4.123 124.116 119.950 0.072 0.000 2.828 523 F HA 0.415 4.943 4.527 0.001 0.000 0.355 523 F C -1.488 174.352 175.800 0.067 0.000 1.200 523 F CA -1.068 56.951 58.000 0.032 0.000 1.062 523 F CB 1.294 40.276 39.000 -0.029 0.000 1.351 523 F HN 0.567 nan 8.300 nan 0.000 0.504 524 D N 6.248 126.443 120.400 -0.341 0.000 2.175 524 D HA 0.484 5.125 4.640 0.002 0.000 0.248 524 D C -0.184 175.793 176.300 -0.537 0.000 1.047 524 D CA 0.160 53.974 54.000 -0.310 0.000 0.883 524 D CB 2.362 43.068 40.800 -0.156 0.000 1.180 524 D HN 0.430 nan 8.370 nan 0.000 0.438 525 I N 1.104 121.462 120.570 -0.354 0.000 2.474 525 I HA 0.285 4.456 4.170 0.002 0.000 0.294 525 I C -0.487 175.538 176.117 -0.154 0.000 1.005 525 I CA -0.940 60.160 61.300 -0.333 0.000 1.113 525 I CB 2.160 39.994 38.000 -0.277 0.000 1.289 525 I HN -0.088 nan 8.210 nan 0.000 0.436 526 V N 6.856 126.706 119.914 -0.106 0.000 2.407 526 V HA 0.420 4.541 4.120 0.002 0.000 0.291 526 V C 0.100 176.190 176.094 -0.008 0.000 1.018 526 V CA -0.521 61.746 62.300 -0.055 0.000 0.842 526 V CB 1.463 33.250 31.823 -0.059 0.000 0.996 526 V HN 0.489 nan 8.190 nan 0.000 0.426 527 L N 3.816 125.048 121.223 0.014 0.000 2.431 527 L HA 0.573 4.914 4.340 0.002 0.000 0.260 527 L C 0.823 177.730 176.870 0.060 0.000 1.098 527 L CA -0.901 53.967 54.840 0.048 0.000 0.800 527 L CB 0.676 42.769 42.059 0.057 0.000 1.210 527 L HN 0.517 nan 8.230 nan 0.000 0.465 528 R N 0.312 120.865 120.500 0.089 0.000 2.583 528 R HA 0.095 4.436 4.340 0.002 0.000 0.274 528 R C 0.298 176.700 176.300 0.170 0.000 0.998 528 R CA 0.067 56.237 56.100 0.117 0.000 1.081 528 R CB 0.070 30.471 30.300 0.169 0.000 0.940 528 R HN 0.810 nan 8.270 nan 0.000 0.413 529 G N 1.395 110.215 108.800 0.032 0.000 2.554 529 G HA2 0.002 3.963 3.960 0.002 0.000 0.238 529 G HA3 0.002 3.963 3.960 0.002 0.000 0.238 529 G C -0.699 174.357 174.900 0.261 0.000 1.259 529 G CA -0.311 44.826 45.100 0.061 0.000 0.843 529 G HN 0.553 nan 8.290 nan 0.000 0.582 530 Q N -0.183 119.794 119.800 0.296 0.000 2.353 530 Q HA 0.573 4.914 4.340 0.002 0.000 0.268 530 Q C -0.151 175.791 176.000 -0.097 0.000 1.045 530 Q CA -0.953 54.791 55.803 -0.098 0.000 0.811 530 Q CB 1.411 30.082 28.738 -0.112 0.000 1.305 530 Q HN 0.766 nan 8.270 nan 0.000 0.447 531 R N -0.051 120.298 120.500 -0.251 0.000 2.837 531 R HA 0.745 5.086 4.340 0.002 0.000 0.271 531 R C -1.006 175.109 176.300 -0.309 0.000 0.993 531 R CA -0.891 55.039 56.100 -0.284 0.000 0.931 531 R CB 0.778 30.945 30.300 -0.223 0.000 1.206 531 R HN 0.422 nan 8.270 nan 0.000 0.474 532 K N 0.645 120.880 120.400 -0.276 0.000 2.258 532 K HA 0.236 4.557 4.320 0.002 0.000 0.264 532 K C 0.356 176.778 176.600 -0.296 0.000 1.007 532 K CA 0.118 56.263 56.287 -0.237 0.000 0.941 532 K CB -0.079 32.317 32.500 -0.174 0.000 0.966 532 K HN 0.774 nan 8.250 nan 0.000 0.480 533 T N -0.324 114.093 114.554 -0.227 0.000 2.860 533 T HA 0.484 4.835 4.350 0.002 0.000 0.299 533 T C 0.057 174.634 174.700 -0.205 0.000 1.045 533 T CA 0.191 62.156 62.100 -0.225 0.000 1.071 533 T CB 0.173 68.975 68.868 -0.109 0.000 0.985 533 T HN 1.123 nan 8.240 nan 0.000 0.537 534 H N -1.499 117.532 119.070 -0.066 0.000 3.038 534 H HA 0.403 4.960 4.556 0.001 0.000 0.362 534 H C -0.369 174.949 175.328 -0.017 0.000 1.167 534 H CA -2.774 53.178 56.048 -0.160 0.000 1.197 534 H CB -0.367 29.301 29.762 -0.156 0.000 1.840 534 H HN 0.633 nan 8.280 nan 0.000 0.540 535 F N -0.882 119.153 119.950 0.142 0.000 3.097 535 F HA -0.254 4.274 4.527 0.001 0.000 0.278 535 F C 0.169 176.008 175.800 0.067 0.000 0.917 535 F CA 1.209 59.248 58.000 0.065 0.000 0.962 535 F CB -1.307 37.697 39.000 0.006 0.000 0.964 535 F HN 0.632 nan 8.300 nan 0.000 0.668 536 E N 0.692 120.986 120.200 0.157 0.000 2.301 536 E HA 0.182 4.533 4.350 0.002 0.000 0.275 536 E C 0.818 177.467 176.600 0.081 0.000 1.030 536 E CA -0.347 56.121 56.400 0.114 0.000 0.852 536 E CB 0.436 30.176 29.700 0.067 0.000 1.060 536 E HN 0.269 nan 8.360 nan 0.000 0.401 537 N N 0.273 119.015 118.700 0.070 0.000 2.732 537 N HA -0.227 4.514 4.740 0.002 0.000 0.250 537 N C -0.654 174.889 175.510 0.054 0.000 1.097 537 N CA 1.104 54.184 53.050 0.050 0.000 0.812 537 N CB -1.832 36.676 38.487 0.035 0.000 1.148 537 N HN 0.631 nan 8.380 nan 0.000 0.572 538 C N 0.000 119.348 119.300 0.080 0.000 2.653 538 C HA 0.000 4.461 4.460 0.002 0.000 0.325 538 C CA 0.000 59.078 59.018 0.100 0.000 1.963 538 C CB 0.000 27.783 27.740 0.071 0.000 2.134 538 C HN 0.000 nan 8.230 nan 0.000 0.568