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 3pcb_1_Q DATA FIRST_RESID 301 DATA SEQUENCE PAQDNSRFVI RDRNWHPKAL TPDYKTSIAR SPRQALVSIP QSISETTGPN DATA SEQUENCE FSHLGFGAHD HDLLLNFXXX GLPIGERIIV AGRVVDQYGK PVPNTLVEMW DATA SEQUENCE QANAGGRYRH KNDRYLAPLD PNFGGVGRCL TDSDGYYSFR TIKPGPYPWR DATA SEQUENCE NGPNDWRPAH IHFGISGPSI ATKLITQLYF EGDPLIPMCP IVKSIANPEA DATA SEQUENCE VQQLIAKLDM NNANPMDCLA YRFDIVLRGQ RKTHFE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 301 P HA 0.000 nan 4.420 nan 0.000 0.216 301 P C 0.000 177.295 177.300 -0.008 0.000 1.155 301 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 301 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 302 A N 0.013 122.826 122.820 -0.011 0.000 2.332 302 A HA 0.653 4.973 4.320 0.002 0.000 0.258 302 A C 0.296 177.881 177.584 0.001 0.000 1.087 302 A CA 0.690 52.724 52.037 -0.007 0.000 0.802 302 A CB -0.064 18.931 19.000 -0.009 0.000 1.042 302 A HN 1.069 nan 8.150 nan 0.000 0.489 303 Q N 0.090 119.894 119.800 0.006 0.000 2.397 303 Q HA 0.527 4.868 4.340 0.002 0.000 0.275 303 Q C -0.897 175.112 176.000 0.015 0.000 1.090 303 Q CA -0.193 55.614 55.803 0.006 0.000 0.809 303 Q CB 1.239 29.977 28.738 -0.001 0.000 1.362 303 Q HN 0.956 nan 8.270 nan 0.000 0.431 304 D N 0.511 120.920 120.400 0.014 0.000 2.402 304 D HA 0.203 4.844 4.640 0.002 0.000 0.235 304 D C 0.344 176.643 176.300 -0.002 0.000 1.226 304 D CA 0.368 54.380 54.000 0.020 0.000 0.918 304 D CB 0.290 41.104 40.800 0.023 0.000 1.043 304 D HN 0.614 nan 8.370 nan 0.000 0.506 305 N N 0.913 119.606 118.700 -0.011 0.000 2.239 305 N HA 0.084 4.825 4.740 0.002 0.000 0.208 305 N C -0.546 174.910 175.510 -0.090 0.000 1.200 305 N CA -0.391 52.632 53.050 -0.045 0.000 0.895 305 N CB 0.639 39.102 38.487 -0.040 0.000 1.085 305 N HN 0.129 nan 8.380 nan 0.000 0.500 306 S N -0.111 115.528 115.700 -0.101 0.000 2.704 306 S HA 0.649 5.120 4.470 0.002 0.000 0.305 306 S C -0.584 173.867 174.600 -0.249 0.000 1.107 306 S CA -0.952 57.099 58.200 -0.249 0.000 0.993 306 S CB 1.964 64.913 63.200 -0.417 0.000 1.110 306 S HN 0.008 nan 8.310 nan 0.000 0.534 307 R N 0.172 120.434 120.500 -0.396 0.000 2.750 307 R HA 0.562 4.903 4.340 0.002 0.000 0.281 307 R C -1.779 174.234 176.300 -0.479 0.000 0.972 307 R CA -0.525 55.426 56.100 -0.248 0.000 0.912 307 R CB 1.117 31.326 30.300 -0.152 0.000 1.187 307 R HN 0.602 nan 8.270 nan 0.000 0.464 308 F N 0.416 120.382 119.950 0.027 0.000 2.469 308 F HA 0.322 4.849 4.527 0.001 0.000 0.332 308 F C 0.689 176.514 175.800 0.041 0.000 1.103 308 F CA -1.020 57.007 58.000 0.045 0.000 0.979 308 F CB 1.579 40.602 39.000 0.038 0.000 1.137 308 F HN 0.015 nan 8.300 nan 0.000 0.463 309 V N 5.029 125.052 119.914 0.181 0.000 2.644 309 V HA -0.109 4.012 4.120 0.002 0.000 0.305 309 V C 0.642 176.799 176.094 0.104 0.000 1.053 309 V CA -0.133 62.222 62.300 0.092 0.000 1.186 309 V CB -0.279 31.542 31.823 -0.002 0.000 0.895 309 V HN 0.346 nan 8.190 nan 0.000 0.490 310 I N 5.625 126.240 120.570 0.076 0.000 2.775 310 I HA 0.064 4.235 4.170 0.002 0.000 0.290 310 I C 1.136 177.298 176.117 0.075 0.000 1.203 310 I CA 0.458 61.803 61.300 0.076 0.000 1.433 310 I CB -0.267 37.768 38.000 0.060 0.000 1.354 310 I HN 0.639 nan 8.210 nan 0.000 0.579 311 R N 3.352 123.910 120.500 0.097 0.000 2.694 311 R HA 0.043 4.384 4.340 0.002 0.000 0.268 311 R C -0.133 176.251 176.300 0.140 0.000 1.061 311 R CA -0.408 55.778 56.100 0.143 0.000 1.133 311 R CB 0.425 30.826 30.300 0.169 0.000 1.020 311 R HN 0.474 nan 8.270 nan 0.000 0.475 312 D N 1.844 122.348 120.400 0.173 0.000 2.428 312 D HA 0.083 4.724 4.640 0.002 0.000 0.221 312 D C 0.232 176.694 176.300 0.269 0.000 1.123 312 D CA -0.250 53.844 54.000 0.156 0.000 0.869 312 D CB 0.651 41.497 40.800 0.077 0.000 1.032 312 D HN 0.336 nan 8.370 nan 0.000 0.506 313 R N 2.597 123.221 120.500 0.207 0.000 2.319 313 R HA 0.133 4.474 4.340 0.002 0.000 0.204 313 R C 0.881 177.288 176.300 0.178 0.000 0.954 313 R CA 0.042 56.267 56.100 0.208 0.000 1.066 313 R CB 0.280 30.665 30.300 0.141 0.000 0.991 313 R HN 0.280 nan 8.270 nan 0.000 0.486 314 N N -0.498 118.312 118.700 0.183 0.000 2.322 314 N HA -0.073 4.667 4.740 0.002 0.000 0.181 314 N C 0.776 176.401 175.510 0.192 0.000 1.088 314 N CA 0.396 53.538 53.050 0.153 0.000 0.885 314 N CB 0.244 38.803 38.487 0.120 0.000 1.013 314 N HN 0.389 nan 8.380 nan 0.000 0.472 315 W N 1.857 123.157 121.300 -0.000 0.000 2.480 315 W HA 0.017 4.676 4.660 -0.000 0.000 0.299 315 W C 0.342 176.809 176.519 -0.086 0.000 1.187 315 W CA 0.738 58.039 57.345 -0.073 0.000 1.347 315 W CB -0.219 29.155 29.460 -0.143 0.000 1.121 315 W HN -0.019 nan 8.180 nan 0.000 0.533 316 H N 1.551 120.702 119.070 0.135 0.000 2.679 316 H HA 0.100 4.657 4.556 0.002 0.000 0.369 316 H C -1.733 173.589 175.328 -0.009 0.000 1.178 316 H CA -0.835 55.230 56.048 0.027 0.000 1.419 316 H CB -0.071 29.748 29.762 0.095 0.000 1.458 316 H HN -0.099 nan 8.280 nan 0.000 0.605 317 P HA 0.007 nan 4.420 nan 0.000 0.269 317 P C 0.064 177.419 177.300 0.091 0.000 1.215 317 P CA -0.295 62.846 63.100 0.068 0.000 0.780 317 P CB 1.103 32.845 31.700 0.069 0.000 0.898 318 K N 1.150 121.593 120.400 0.071 0.000 2.102 318 K HA 0.343 4.664 4.320 0.002 0.000 0.244 318 K C 1.507 178.143 176.600 0.061 0.000 1.021 318 K CA -0.446 55.880 56.287 0.064 0.000 0.913 318 K CB 0.333 32.864 32.500 0.051 0.000 1.062 318 K HN 0.436 nan 8.250 nan 0.000 0.485 319 A N 1.089 123.936 122.820 0.045 0.000 1.855 319 A HA -0.100 4.221 4.320 0.002 0.000 0.215 319 A C 0.766 178.366 177.584 0.026 0.000 1.191 319 A CA 1.071 53.129 52.037 0.033 0.000 0.613 319 A CB -0.249 18.763 19.000 0.019 0.000 0.829 319 A HN 0.429 nan 8.150 nan 0.000 0.442 320 L N 1.760 122.997 121.223 0.024 0.000 2.261 320 L HA 0.480 4.821 4.340 0.002 0.000 0.289 320 L C -0.164 176.726 176.870 0.034 0.000 1.059 320 L CA 0.746 55.596 54.840 0.017 0.000 0.816 320 L CB 0.903 42.968 42.059 0.009 0.000 1.191 320 L HN 0.256 nan 8.230 nan 0.000 0.431 321 T N 2.501 117.084 114.554 0.048 0.000 3.135 321 T HA 0.397 4.748 4.350 0.002 0.000 0.357 321 T C -2.064 172.687 174.700 0.084 0.000 1.112 321 T CA -1.379 60.766 62.100 0.076 0.000 1.290 321 T CB 0.956 69.896 68.868 0.120 0.000 1.018 321 T HN 0.387 nan 8.240 nan 0.000 0.527 322 P HA -0.103 nan 4.420 nan 0.000 0.218 322 P C 0.973 178.309 177.300 0.061 0.000 1.146 322 P CA 1.036 64.158 63.100 0.037 0.000 0.820 322 P CB 0.136 31.847 31.700 0.018 0.000 0.778 323 D N -2.381 118.071 120.400 0.087 0.000 2.219 323 D HA -0.139 4.502 4.640 0.002 0.000 0.205 323 D C 0.532 176.942 176.300 0.182 0.000 0.970 323 D CA 0.873 54.930 54.000 0.094 0.000 0.851 323 D CB -0.635 40.209 40.800 0.073 0.000 0.943 323 D HN 0.207 nan 8.370 nan 0.000 0.488 324 Y N 2.376 122.715 120.300 0.065 0.000 2.691 324 Y HA 0.172 4.723 4.550 0.002 0.000 0.338 324 Y C 1.032 176.982 175.900 0.084 0.000 1.148 324 Y CA -1.022 57.156 58.100 0.131 0.000 1.430 324 Y CB -0.486 38.062 38.460 0.146 0.000 1.303 324 Y HN -0.234 nan 8.280 nan 0.000 0.499 325 K N 1.198 121.676 120.400 0.130 0.000 2.077 325 K HA -0.232 4.088 4.320 0.002 0.000 0.213 325 K C 1.697 178.220 176.600 -0.127 0.000 1.051 325 K CA 2.518 58.796 56.287 -0.016 0.000 0.929 325 K CB -0.164 32.326 32.500 -0.016 0.000 0.715 325 K HN 0.527 nan 8.250 nan 0.000 0.451 326 T N 0.648 115.064 114.554 -0.230 0.000 2.849 326 T HA -0.159 4.191 4.350 0.002 0.000 0.270 326 T C 2.011 176.512 174.700 -0.333 0.000 1.066 326 T CA 1.583 63.520 62.100 -0.272 0.000 1.130 326 T CB -0.332 68.379 68.868 -0.262 0.000 0.864 326 T HN 0.447 nan 8.240 nan 0.000 0.481 327 S N 1.061 116.472 115.700 -0.482 0.000 2.447 327 S HA -0.002 4.468 4.470 0.002 0.000 0.233 327 S C 1.983 176.500 174.600 -0.139 0.000 1.006 327 S CA 0.365 58.386 58.200 -0.298 0.000 0.957 327 S CB -0.729 62.312 63.200 -0.265 0.000 0.773 327 S HN 0.512 nan 8.310 nan 0.000 0.507 328 I N 2.132 122.635 120.570 -0.112 0.000 2.127 328 I HA -0.168 4.003 4.170 0.002 0.000 0.241 328 I C 2.949 179.034 176.117 -0.052 0.000 1.075 328 I CA 1.576 62.840 61.300 -0.061 0.000 1.334 328 I CB -0.515 37.457 38.000 -0.046 0.000 1.040 328 I HN 0.472 nan 8.210 nan 0.000 0.405 329 A N 0.169 122.953 122.820 -0.060 0.000 2.169 329 A HA 0.050 4.371 4.320 0.002 0.000 0.212 329 A C 1.749 179.306 177.584 -0.045 0.000 1.153 329 A CA 0.439 52.448 52.037 -0.045 0.000 0.756 329 A CB -0.253 18.723 19.000 -0.040 0.000 0.813 329 A HN 0.362 nan 8.150 nan 0.000 0.471 330 R N 0.579 121.042 120.500 -0.062 0.000 2.696 330 R HA 0.188 4.529 4.340 0.002 0.000 0.355 330 R C -0.594 175.681 176.300 -0.041 0.000 1.138 330 R CA 0.384 56.452 56.100 -0.052 0.000 1.059 330 R CB 0.317 30.580 30.300 -0.062 0.000 1.380 330 R HN 0.442 nan 8.270 nan 0.000 0.578 331 S N 0.167 115.847 115.700 -0.033 0.000 2.532 331 S HA 0.563 5.034 4.470 0.002 0.000 0.299 331 S C -2.483 172.110 174.600 -0.011 0.000 1.105 331 S CA -1.731 56.458 58.200 -0.018 0.000 1.018 331 S CB 2.103 65.292 63.200 -0.018 0.000 1.021 331 S HN -0.088 nan 8.310 nan 0.000 0.483 332 P HA 0.312 nan 4.420 nan 0.000 0.269 332 P C 0.145 177.445 177.300 0.000 0.000 1.215 332 P CA -0.488 62.611 63.100 -0.002 0.000 0.780 332 P CB 0.546 32.247 31.700 0.002 0.000 0.898 333 R N -0.168 120.332 120.500 0.001 0.000 2.307 333 R HA 0.153 4.494 4.340 0.002 0.000 0.200 333 R C 0.691 176.994 176.300 0.005 0.000 0.893 333 R CA 0.373 56.474 56.100 0.002 0.000 1.042 333 R CB 0.232 30.531 30.300 -0.000 0.000 1.059 333 R HN 0.572 nan 8.270 nan 0.000 0.530 334 Q N 0.296 120.099 119.800 0.005 0.000 2.221 334 Q HA 0.466 4.807 4.340 0.002 0.000 0.242 334 Q C -0.313 175.692 176.000 0.009 0.000 0.940 334 Q CA -0.371 55.436 55.803 0.007 0.000 0.896 334 Q CB 1.420 30.161 28.738 0.006 0.000 1.226 334 Q HN 0.049 nan 8.270 nan 0.000 0.463 335 A N 1.564 124.390 122.820 0.011 0.000 2.386 335 A HA 0.379 4.700 4.320 0.002 0.000 0.248 335 A C 0.070 177.662 177.584 0.014 0.000 1.082 335 A CA -0.429 51.617 52.037 0.014 0.000 0.789 335 A CB 0.113 19.122 19.000 0.015 0.000 1.025 335 A HN 0.652 nan 8.150 nan 0.000 0.490 336 L N 1.344 122.577 121.223 0.016 0.000 2.439 336 L HA 0.228 4.569 4.340 0.002 0.000 0.269 336 L C -0.219 176.661 176.870 0.016 0.000 1.179 336 L CA -0.472 54.377 54.840 0.015 0.000 0.828 336 L CB 0.569 42.638 42.059 0.017 0.000 1.106 336 L HN 0.391 nan 8.230 nan 0.000 0.467 337 V N 1.820 121.742 119.914 0.015 0.000 2.383 337 V HA 0.171 4.292 4.120 0.002 0.000 0.275 337 V C 0.300 176.405 176.094 0.018 0.000 1.036 337 V CA -0.354 61.955 62.300 0.016 0.000 0.889 337 V CB 1.381 33.212 31.823 0.013 0.000 0.985 337 V HN 0.793 nan 8.190 nan 0.000 0.459 338 S N 6.301 122.014 115.700 0.021 0.000 2.545 338 S HA 0.709 5.180 4.470 0.002 0.000 0.275 338 S C -0.187 174.428 174.600 0.024 0.000 1.299 338 S CA -0.353 57.862 58.200 0.025 0.000 1.048 338 S CB 0.636 63.853 63.200 0.028 0.000 0.938 338 S HN 0.687 nan 8.310 nan 0.000 0.496 339 I N 0.125 120.711 120.570 0.026 0.000 2.769 339 I HA 0.641 4.812 4.170 0.002 0.000 0.298 339 I C -2.598 173.539 176.117 0.032 0.000 1.128 339 I CA -2.559 58.756 61.300 0.026 0.000 1.031 339 I CB 1.564 39.577 38.000 0.022 0.000 1.235 339 I HN 0.345 nan 8.210 nan 0.000 0.423 340 P HA 0.164 nan 4.420 nan 0.000 0.271 340 P C -1.041 176.285 177.300 0.042 0.000 1.218 340 P CA -0.129 62.994 63.100 0.038 0.000 0.780 340 P CB 0.700 32.420 31.700 0.033 0.000 0.901 341 Q N 0.701 120.533 119.800 0.054 0.000 2.337 341 Q HA 0.321 4.662 4.340 0.002 0.000 0.270 341 Q C 0.459 176.491 176.000 0.055 0.000 1.002 341 Q CA 0.147 55.991 55.803 0.068 0.000 0.888 341 Q CB 0.571 29.370 28.738 0.102 0.000 1.222 341 Q HN 0.638 nan 8.270 nan 0.000 0.400 342 S N 1.039 116.770 115.700 0.053 0.000 2.704 342 S HA 0.374 4.845 4.470 0.002 0.000 0.296 342 S C 0.591 175.219 174.600 0.047 0.000 1.138 342 S CA -0.939 57.286 58.200 0.041 0.000 0.875 342 S CB 0.645 63.863 63.200 0.029 0.000 1.151 342 S HN 0.772 nan 8.310 nan 0.000 0.500 343 I N 1.219 121.810 120.570 0.036 0.000 2.423 343 I HA -0.168 4.003 4.170 0.002 0.000 0.254 343 I C 1.983 178.118 176.117 0.030 0.000 1.151 343 I CA 1.446 62.767 61.300 0.035 0.000 1.421 343 I CB -0.322 37.691 38.000 0.022 0.000 1.079 343 I HN 0.745 nan 8.210 nan 0.000 0.431 344 S N 0.552 116.266 115.700 0.024 0.000 2.368 344 S HA -0.189 4.282 4.470 0.002 0.000 0.225 344 S C 1.672 176.279 174.600 0.012 0.000 1.030 344 S CA 1.719 59.928 58.200 0.015 0.000 0.999 344 S CB -0.122 63.085 63.200 0.013 0.000 0.844 344 S HN 0.534 nan 8.310 nan 0.000 0.459 345 E N 0.194 120.408 120.200 0.022 0.000 2.276 345 E HA 0.020 4.371 4.350 0.002 0.000 0.193 345 E C 1.999 178.610 176.600 0.017 0.000 0.983 345 E CA 1.034 57.441 56.400 0.012 0.000 0.861 345 E CB -0.171 29.545 29.700 0.026 0.000 0.817 345 E HN 0.587 nan 8.360 nan 0.000 0.485 346 T N -1.502 113.107 114.554 0.093 0.000 3.219 346 T HA 0.097 4.448 4.350 0.002 0.000 0.249 346 T C 0.687 175.491 174.700 0.174 0.000 1.099 346 T CA 0.235 62.472 62.100 0.227 0.000 0.988 346 T CB -0.464 68.593 68.868 0.315 0.000 0.999 346 T HN 0.128 nan 8.240 nan 0.000 0.550 347 T N -2.504 112.083 114.554 0.055 0.000 2.888 347 T HA 0.832 5.183 4.350 0.002 0.000 0.288 347 T C -0.057 174.630 174.700 -0.022 0.000 1.063 347 T CA -0.448 61.669 62.100 0.029 0.000 1.010 347 T CB 1.921 70.800 68.868 0.018 0.000 1.214 347 T HN 0.607 nan 8.240 nan 0.000 0.533 348 G N 0.239 109.015 108.800 -0.039 0.000 2.356 348 G HA2 0.599 4.560 3.960 0.002 0.000 0.294 348 G HA3 0.599 4.560 3.960 0.002 0.000 0.294 348 G C -3.166 171.656 174.900 -0.129 0.000 1.423 348 G CA -0.990 44.070 45.100 -0.066 0.000 0.806 348 G HN 0.805 nan 8.290 nan 0.000 0.527 349 P HA 0.257 nan 4.420 nan 0.000 0.271 349 P C -1.043 175.887 177.300 -0.617 0.000 1.218 349 P CA -0.396 62.419 63.100 -0.476 0.000 0.780 349 P CB 1.096 32.360 31.700 -0.726 0.000 0.901 350 N N 1.661 119.988 118.700 -0.621 0.000 2.417 350 N HA 0.195 4.936 4.740 0.002 0.000 0.274 350 N C -0.613 174.572 175.510 -0.542 0.000 0.987 350 N CA -0.501 52.286 53.050 -0.437 0.000 0.912 350 N CB 0.417 38.755 38.487 -0.248 0.000 1.177 350 N HN 0.139 nan 8.380 nan 0.000 0.490 351 F N 1.318 121.274 119.950 0.011 0.000 2.660 351 F HA 0.247 4.775 4.527 0.001 0.000 0.302 351 F C 2.100 177.957 175.800 0.095 0.000 1.103 351 F CA -0.287 57.746 58.000 0.054 0.000 1.340 351 F CB 0.104 39.187 39.000 0.139 0.000 1.048 351 F HN 0.413 nan 8.300 nan 0.000 0.551 352 S N -0.453 115.300 115.700 0.088 0.000 2.380 352 S HA -0.258 4.213 4.470 0.002 0.000 0.229 352 S C 1.415 176.133 174.600 0.196 0.000 1.043 352 S CA 1.715 59.964 58.200 0.082 0.000 1.038 352 S CB -0.560 62.565 63.200 -0.125 0.000 0.872 352 S HN 0.601 nan 8.310 nan 0.000 0.456 353 H N -0.609 118.525 119.070 0.106 0.000 2.526 353 H HA 0.299 4.856 4.556 0.002 0.000 0.274 353 H C 0.028 175.345 175.328 -0.019 0.000 0.999 353 H CA -0.813 55.265 56.048 0.050 0.000 1.157 353 H CB 0.079 29.855 29.762 0.022 0.000 1.407 353 H HN 0.156 nan 8.280 nan 0.000 0.568 354 L N 1.558 122.779 121.223 -0.003 0.000 2.456 354 L HA 0.191 4.532 4.340 0.002 0.000 0.272 354 L C 0.938 177.513 176.870 -0.492 0.000 1.189 354 L CA 0.072 54.720 54.840 -0.321 0.000 0.846 354 L CB 0.707 42.452 42.059 -0.523 0.000 1.111 354 L HN 0.138 nan 8.230 nan 0.000 0.475 355 G N 4.776 113.363 108.800 -0.356 0.000 2.770 355 G HA2 0.297 4.258 3.960 0.002 0.000 0.307 355 G HA3 0.297 4.258 3.960 0.002 0.000 0.307 355 G C -0.540 174.230 174.900 -0.216 0.000 0.863 355 G CA -0.393 44.588 45.100 -0.197 0.000 1.595 355 G HN 0.411 nan 8.290 nan 0.000 0.496 356 F N 1.466 121.443 119.950 0.047 0.000 2.429 356 F HA 0.431 4.960 4.527 0.002 0.000 0.348 356 F C 1.374 177.191 175.800 0.028 0.000 1.109 356 F CA -0.228 57.798 58.000 0.042 0.000 1.232 356 F CB 1.049 40.076 39.000 0.045 0.000 1.157 356 F HN 0.424 nan 8.300 nan 0.000 0.564 357 G N 0.724 109.651 108.800 0.212 0.000 2.572 357 G HA2 0.394 4.355 3.960 0.002 0.000 0.261 357 G HA3 0.394 4.355 3.960 0.002 0.000 0.261 357 G C 0.706 175.656 174.900 0.084 0.000 1.197 357 G CA -0.205 44.955 45.100 0.099 0.000 0.870 357 G HN 0.909 nan 8.290 nan 0.000 0.548 358 A N 0.028 122.800 122.820 -0.080 0.000 2.067 358 A HA 0.014 4.335 4.320 0.002 0.000 0.219 358 A C 1.295 178.787 177.584 -0.152 0.000 1.158 358 A CA 1.049 52.980 52.037 -0.178 0.000 0.661 358 A CB -0.220 18.570 19.000 -0.349 0.000 0.801 358 A HN 0.626 nan 8.150 nan 0.000 0.452 359 H N -0.869 118.311 119.070 0.184 0.000 2.492 359 H HA 0.176 4.733 4.556 0.002 0.000 0.264 359 H C -0.043 175.374 175.328 0.148 0.000 1.150 359 H CA -0.424 55.691 56.048 0.112 0.000 0.962 359 H CB 0.002 29.791 29.762 0.045 0.000 1.766 359 H HN 0.350 nan 8.280 nan 0.000 0.589 360 D N 0.300 120.914 120.400 0.356 0.000 2.178 360 D HA -0.124 4.516 4.640 0.002 0.000 0.201 360 D C 1.678 178.206 176.300 0.380 0.000 0.980 360 D CA 1.249 55.447 54.000 0.330 0.000 0.842 360 D CB 0.006 41.007 40.800 0.335 0.000 0.948 360 D HN 0.766 nan 8.370 nan 0.000 0.472 361 H N -2.466 116.757 119.070 0.256 0.000 2.520 361 H HA 0.291 4.848 4.556 0.001 0.000 0.284 361 H C -0.431 175.121 175.328 0.374 0.000 1.037 361 H CA -0.457 55.825 56.048 0.389 0.000 1.168 361 H CB 0.307 30.131 29.762 0.104 0.000 1.497 361 H HN -0.223 nan 8.280 nan 0.000 0.547 362 D N 1.144 121.413 120.400 -0.219 0.000 2.462 362 D HA 0.089 4.729 4.640 0.002 0.000 0.249 362 D C 0.403 176.715 176.300 0.020 0.000 1.117 362 D CA -0.619 53.293 54.000 -0.147 0.000 0.900 362 D CB 0.943 41.581 40.800 -0.271 0.000 1.039 362 D HN 0.222 nan 8.370 nan 0.000 0.516 363 L N 3.049 124.324 121.223 0.087 0.000 2.549 363 L HA -0.015 4.326 4.340 0.002 0.000 0.229 363 L C 1.927 178.898 176.870 0.169 0.000 1.158 363 L CA 0.556 55.453 54.840 0.095 0.000 0.842 363 L CB -0.222 41.916 42.059 0.131 0.000 0.952 363 L HN 0.437 nan 8.230 nan 0.000 0.452 364 L N -1.475 119.824 121.223 0.126 0.000 2.341 364 L HA 0.001 4.342 4.340 0.002 0.000 0.214 364 L C 1.601 178.507 176.870 0.061 0.000 1.115 364 L CA 1.489 56.397 54.840 0.113 0.000 0.820 364 L CB -0.050 42.046 42.059 0.062 0.000 0.944 364 L HN 0.200 nan 8.230 nan 0.000 0.452 365 L N -1.226 120.000 121.223 0.004 0.000 3.217 365 L HA 0.189 4.530 4.340 0.002 0.000 0.288 365 L C 1.122 178.000 176.870 0.014 0.000 1.202 365 L CA 0.017 54.825 54.840 -0.054 0.000 1.027 365 L CB -0.015 41.861 42.059 -0.306 0.000 1.427 365 L HN 0.231 nan 8.230 nan 0.000 0.600 366 N N 0.159 118.906 118.700 0.079 0.000 2.398 366 N HA -0.053 4.688 4.740 0.002 0.000 0.188 366 N C 0.256 175.852 175.510 0.144 0.000 1.122 366 N CA 0.003 53.130 53.050 0.129 0.000 0.866 366 N CB 0.091 38.663 38.487 0.142 0.000 0.970 366 N HN 0.151 nan 8.380 nan 0.000 0.462 372 L N 1.275 122.527 121.223 0.049 0.000 2.331 372 L HA 0.707 5.048 4.340 0.002 0.000 0.275 372 L C -1.908 174.997 176.870 0.058 0.000 1.022 372 L CA -2.163 52.709 54.840 0.052 0.000 0.812 372 L CB 1.484 43.559 42.059 0.027 0.000 1.257 372 L HN 0.326 nan 8.230 nan 0.000 0.435 373 P HA 0.239 nan 4.420 nan 0.000 0.272 373 P C -0.643 176.634 177.300 -0.038 0.000 1.230 373 P CA -0.079 63.046 63.100 0.041 0.000 0.788 373 P CB 0.511 32.253 31.700 0.070 0.000 0.949 374 I N 0.980 121.506 120.570 -0.074 0.000 2.365 374 I HA 0.616 4.787 4.170 0.002 0.000 0.291 374 I C 0.980 177.009 176.117 -0.147 0.000 1.004 374 I CA 0.487 61.736 61.300 -0.085 0.000 1.311 374 I CB 0.720 38.683 38.000 -0.062 0.000 1.401 374 I HN 0.596 nan 8.210 nan 0.000 0.491 375 G N 4.713 113.437 108.800 -0.126 0.000 2.369 375 G HA2 0.002 3.963 3.960 0.002 0.000 0.307 375 G HA3 0.002 3.963 3.960 0.002 0.000 0.307 375 G C -1.406 173.420 174.900 -0.124 0.000 1.327 375 G CA -1.000 44.006 45.100 -0.156 0.000 0.963 375 G HN 0.551 nan 8.290 nan 0.000 0.590 376 E N 0.697 120.819 120.200 -0.130 0.000 2.265 376 E HA 0.294 4.645 4.350 0.002 0.000 0.272 376 E C 0.315 176.874 176.600 -0.067 0.000 1.067 376 E CA -0.012 56.335 56.400 -0.089 0.000 0.900 376 E CB 0.678 30.319 29.700 -0.098 0.000 1.017 376 E HN 0.373 nan 8.360 nan 0.000 0.431 377 R N 3.595 124.079 120.500 -0.028 0.000 2.316 377 R HA 0.312 4.653 4.340 0.002 0.000 0.314 377 R C 0.264 176.593 176.300 0.048 0.000 1.069 377 R CA 0.093 56.197 56.100 0.007 0.000 0.959 377 R CB -0.029 30.279 30.300 0.013 0.000 0.987 377 R HN 0.541 nan 8.270 nan 0.000 0.446 378 I N -0.968 119.652 120.570 0.084 0.000 2.994 378 I HA 0.553 4.723 4.170 0.002 0.000 0.306 378 I C -0.886 175.347 176.117 0.194 0.000 1.195 378 I CA -1.305 60.094 61.300 0.165 0.000 1.001 378 I CB 2.142 40.291 38.000 0.248 0.000 1.244 378 I HN 0.410 nan 8.210 nan 0.000 0.437 379 I N 3.878 124.583 120.570 0.225 0.000 2.404 379 I HA 0.444 4.615 4.170 0.002 0.000 0.293 379 I C -0.783 175.529 176.117 0.324 0.000 0.992 379 I CA -1.053 60.388 61.300 0.236 0.000 1.149 379 I CB 2.114 40.211 38.000 0.160 0.000 1.315 379 I HN 0.310 nan 8.210 nan 0.000 0.446 380 V N 6.184 126.332 119.914 0.389 0.000 2.334 380 V HA 0.753 4.874 4.120 0.002 0.000 0.281 380 V C 0.071 176.425 176.094 0.434 0.000 1.016 380 V CA -0.228 62.360 62.300 0.479 0.000 0.832 380 V CB 1.115 33.277 31.823 0.565 0.000 0.999 380 V HN 0.850 nan 8.190 nan 0.000 0.439 381 A N 3.747 126.695 122.820 0.214 0.000 2.527 381 A HA 1.080 5.401 4.320 0.002 0.000 0.293 381 A C -0.042 177.361 177.584 -0.302 0.000 1.117 381 A CA -0.068 51.864 52.037 -0.175 0.000 0.723 381 A CB 2.255 21.207 19.000 -0.079 0.000 1.313 381 A HN 1.404 nan 8.150 nan 0.000 0.411 382 G N -0.413 107.983 108.800 -0.674 0.000 2.325 382 G HA2 0.533 4.494 3.960 0.002 0.000 0.295 382 G HA3 0.533 4.494 3.960 0.002 0.000 0.295 382 G C -1.562 173.195 174.900 -0.239 0.000 1.274 382 G CA -0.657 44.286 45.100 -0.262 0.000 0.857 382 G HN 0.766 nan 8.290 nan 0.000 0.499 383 R N -1.132 119.294 120.500 -0.122 0.000 2.807 383 R HA 0.707 5.048 4.340 0.002 0.000 0.276 383 R C -1.319 174.939 176.300 -0.070 0.000 0.979 383 R CA -0.649 55.284 56.100 -0.278 0.000 0.928 383 R CB 2.411 32.404 30.300 -0.513 0.000 1.191 383 R HN 0.402 nan 8.270 nan 0.000 0.471 384 V N 4.284 124.163 119.914 -0.057 0.000 2.384 384 V HA 0.438 4.559 4.120 0.002 0.000 0.287 384 V C -0.143 175.922 176.094 -0.049 0.000 1.020 384 V CA -0.569 61.725 62.300 -0.011 0.000 0.850 384 V CB 1.290 33.147 31.823 0.057 0.000 0.987 384 V HN 0.586 nan 8.190 nan 0.000 0.436 385 V N 1.438 121.327 119.914 -0.041 0.000 3.102 385 V HA 0.866 4.987 4.120 0.002 0.000 0.312 385 V C -0.780 175.319 176.094 0.009 0.000 1.135 385 V CA -0.829 61.457 62.300 -0.023 0.000 1.022 385 V CB 2.312 34.110 31.823 -0.042 0.000 1.056 385 V HN 0.786 nan 8.190 nan 0.000 0.436 386 D N 0.649 121.073 120.400 0.040 0.000 2.478 386 D HA 0.290 4.931 4.640 0.002 0.000 0.263 386 D C 0.749 177.048 176.300 -0.001 0.000 1.153 386 D CA -0.462 53.575 54.000 0.061 0.000 1.038 386 D CB 1.153 42.039 40.800 0.143 0.000 1.120 386 D HN 0.620 nan 8.370 nan 0.000 0.564 387 Q N -1.290 118.463 119.800 -0.078 0.000 2.297 387 Q HA -0.155 4.186 4.340 0.002 0.000 0.208 387 Q C 0.911 176.750 176.000 -0.269 0.000 0.981 387 Q CA 1.222 56.891 55.803 -0.223 0.000 0.876 387 Q CB -0.313 28.228 28.738 -0.328 0.000 0.921 387 Q HN 0.508 nan 8.270 nan 0.000 0.446 388 Y N -0.828 119.461 120.300 -0.019 0.000 2.546 388 Y HA 0.132 4.683 4.550 0.002 0.000 0.287 388 Y C 1.626 177.512 175.900 -0.023 0.000 1.158 388 Y CA 0.647 58.733 58.100 -0.023 0.000 1.307 388 Y CB 0.341 38.787 38.460 -0.022 0.000 1.036 388 Y HN 0.185 nan 8.280 nan 0.000 0.532 389 G N 0.478 109.327 108.800 0.082 0.000 2.136 389 G HA2 -0.311 3.650 3.960 0.002 0.000 0.242 389 G HA3 -0.311 3.650 3.960 0.002 0.000 0.242 389 G C 0.293 175.218 174.900 0.041 0.000 0.989 389 G CA 0.129 45.251 45.100 0.038 0.000 0.682 389 G HN 0.328 nan 8.290 nan 0.000 0.522 390 K N 1.007 121.449 120.400 0.070 0.000 2.234 390 K HA 0.500 4.821 4.320 0.002 0.000 0.282 390 K C -2.373 174.241 176.600 0.024 0.000 1.039 390 K CA -1.980 54.335 56.287 0.047 0.000 0.928 390 K CB 1.276 33.815 32.500 0.064 0.000 1.039 390 K HN 0.022 nan 8.250 nan 0.000 0.470 391 P HA 0.004 nan 4.420 nan 0.000 0.271 391 P C -1.026 176.276 177.300 0.003 0.000 1.216 391 P CA -0.392 62.691 63.100 -0.029 0.000 0.776 391 P CB 0.748 32.423 31.700 -0.042 0.000 0.881 392 V N 5.362 125.277 119.914 0.002 0.000 2.275 392 V HA 0.288 4.409 4.120 0.002 0.000 0.272 392 V C -1.935 174.180 176.094 0.035 0.000 1.028 392 V CA -1.709 60.613 62.300 0.037 0.000 0.810 392 V CB 0.962 32.819 31.823 0.057 0.000 1.043 392 V HN 0.572 nan 8.190 nan 0.000 0.453 393 P HA 0.315 nan 4.420 nan 0.000 0.282 393 P C -0.160 177.174 177.300 0.057 0.000 1.259 393 P CA -0.488 62.637 63.100 0.042 0.000 0.826 393 P CB 0.482 32.204 31.700 0.038 0.000 1.064 394 N N -2.424 116.313 118.700 0.061 0.000 2.714 394 N HA -0.149 4.592 4.740 0.002 0.000 0.252 394 N C -0.385 175.194 175.510 0.114 0.000 1.014 394 N CA 0.831 53.928 53.050 0.079 0.000 0.735 394 N CB -1.646 36.884 38.487 0.072 0.000 0.924 394 N HN 0.436 nan 8.380 nan 0.000 0.540 395 T N 0.249 114.873 114.554 0.116 0.000 2.925 395 T HA 0.561 4.912 4.350 0.002 0.000 0.285 395 T C -0.505 174.301 174.700 0.175 0.000 1.021 395 T CA -0.713 61.482 62.100 0.158 0.000 1.042 395 T CB 1.153 70.095 68.868 0.124 0.000 1.037 395 T HN 0.212 nan 8.240 nan 0.000 0.481 396 L N 5.337 126.707 121.223 0.245 0.000 2.281 396 L HA 0.614 4.955 4.340 0.002 0.000 0.285 396 L C -1.003 175.948 176.870 0.135 0.000 1.074 396 L CA -0.026 54.925 54.840 0.184 0.000 0.817 396 L CB 0.656 42.791 42.059 0.127 0.000 1.168 396 L HN 0.361 nan 8.230 nan 0.000 0.434 397 V N 5.301 125.291 119.914 0.127 0.000 2.448 397 V HA 0.524 4.645 4.120 0.002 0.000 0.295 397 V C -0.303 175.923 176.094 0.221 0.000 1.025 397 V CA -0.662 61.736 62.300 0.163 0.000 0.859 397 V CB 1.587 33.473 31.823 0.105 0.000 0.988 397 V HN 0.785 nan 8.190 nan 0.000 0.431 398 E N 4.615 124.899 120.200 0.140 0.000 2.266 398 E HA 0.801 5.152 4.350 0.002 0.000 0.268 398 E C -0.918 175.608 176.600 -0.124 0.000 0.879 398 E CA -0.844 55.605 56.400 0.082 0.000 0.762 398 E CB 2.507 32.279 29.700 0.119 0.000 1.199 398 E HN 0.734 nan 8.360 nan 0.000 0.422 399 M N 0.448 119.876 119.600 -0.288 0.000 2.531 399 M HA 0.762 5.243 4.480 0.002 0.000 0.286 399 M C -1.889 174.348 176.300 -0.104 0.000 1.232 399 M CA -0.699 54.249 55.300 -0.587 0.000 0.877 399 M CB 1.316 33.053 32.600 -1.437 0.000 1.726 399 M HN 0.558 nan 8.290 nan 0.000 0.463 400 W N 0.825 121.976 121.300 -0.249 0.000 3.296 400 W HA 0.833 5.495 4.660 0.002 0.000 0.314 400 W C -1.908 174.647 176.519 0.060 0.000 1.238 400 W CA -0.423 56.872 57.345 -0.083 0.000 1.193 400 W CB 0.846 30.283 29.460 -0.039 0.000 1.383 400 W HN 1.181 nan 8.180 nan 0.000 0.545 401 Q N 1.894 121.780 119.800 0.142 0.000 2.738 401 Q HA 0.799 5.140 4.340 0.002 0.000 0.301 401 Q C -1.298 174.564 176.000 -0.230 0.000 0.901 401 Q CA -1.221 54.575 55.803 -0.011 0.000 0.756 401 Q CB 1.500 30.189 28.738 -0.082 0.000 1.463 401 Q HN 0.920 nan 8.270 nan 0.000 0.432 402 A N 1.045 123.489 122.820 -0.626 0.000 2.246 402 A HA 0.580 4.901 4.320 0.002 0.000 0.291 402 A C -0.178 177.268 177.584 -0.231 0.000 1.103 402 A CA -0.062 51.524 52.037 -0.752 0.000 0.844 402 A CB 0.022 18.484 19.000 -0.897 0.000 1.136 402 A HN 0.833 nan 8.150 nan 0.000 0.500 403 N N -0.653 117.939 118.700 -0.180 0.000 2.374 403 N HA 0.370 5.111 4.740 0.002 0.000 0.284 403 N C 0.879 176.215 175.510 -0.289 0.000 1.280 403 N CA 0.246 53.120 53.050 -0.294 0.000 0.963 403 N CB -0.008 38.378 38.487 -0.167 0.000 1.141 403 N HN 0.611 nan 8.380 nan 0.000 0.565 404 A N -1.490 121.134 122.820 -0.326 0.000 2.070 404 A HA 0.059 4.380 4.320 0.002 0.000 0.220 404 A C 1.818 179.339 177.584 -0.106 0.000 1.159 404 A CA 1.605 53.507 52.037 -0.225 0.000 0.656 404 A CB -1.425 17.441 19.000 -0.224 0.000 0.800 404 A HN 0.816 nan 8.150 nan 0.000 0.453 405 G N -2.212 106.552 108.800 -0.060 0.000 2.939 405 G HA2 0.377 4.338 3.960 0.002 0.000 0.210 405 G HA3 0.377 4.338 3.960 0.002 0.000 0.210 405 G C 1.052 176.061 174.900 0.183 0.000 1.160 405 G CA 0.467 45.594 45.100 0.044 0.000 0.770 405 G HN 1.608 nan 8.290 nan 0.000 0.543 406 G N -0.561 108.303 108.800 0.106 0.000 2.142 406 G HA2 -0.209 3.752 3.960 0.002 0.000 0.225 406 G HA3 -0.209 3.752 3.960 0.002 0.000 0.225 406 G C 0.141 175.110 174.900 0.115 0.000 1.015 406 G CA 0.120 45.333 45.100 0.189 0.000 0.716 406 G HN 0.642 nan 8.290 nan 0.000 0.508 407 R N -0.210 120.306 120.500 0.027 0.000 2.393 407 R HA 0.702 5.043 4.340 0.002 0.000 0.310 407 R C -0.496 175.758 176.300 -0.076 0.000 0.968 407 R CA -0.971 55.157 56.100 0.046 0.000 0.867 407 R CB 0.327 30.660 30.300 0.055 0.000 1.124 407 R HN 0.156 nan 8.270 nan 0.000 0.450 408 Y N 2.048 122.327 120.300 -0.035 0.000 2.320 408 Y HA 0.372 4.923 4.550 0.001 0.000 0.324 408 Y C 0.858 176.774 175.900 0.027 0.000 1.190 408 Y CA -0.418 57.679 58.100 -0.006 0.000 1.215 408 Y CB 1.288 39.725 38.460 -0.039 0.000 1.221 408 Y HN 0.375 nan 8.280 nan 0.000 0.486 409 R N 3.678 124.277 120.500 0.166 0.000 3.701 409 R HA 0.110 4.451 4.340 0.002 0.000 0.210 409 R C -1.281 175.096 176.300 0.128 0.000 1.598 409 R CA 0.109 56.249 56.100 0.067 0.000 1.427 409 R CB -0.590 29.659 30.300 -0.085 0.000 1.339 409 R HN 0.669 nan 8.270 nan 0.000 0.720 410 H N 1.735 120.835 119.070 0.050 0.000 2.954 410 H HA 0.139 4.696 4.556 0.002 0.000 0.361 410 H C -0.003 175.332 175.328 0.010 0.000 1.122 410 H CA -0.576 55.480 56.048 0.014 0.000 1.217 410 H CB 1.466 31.220 29.762 -0.013 0.000 1.776 410 H HN 0.277 nan 8.280 nan 0.000 0.533 411 K N 2.444 122.822 120.400 -0.037 0.000 2.032 411 K HA -0.247 4.074 4.320 0.002 0.000 0.218 411 K C 1.209 177.923 176.600 0.191 0.000 1.054 411 K CA 2.255 58.568 56.287 0.043 0.000 0.941 411 K CB -0.123 32.348 32.500 -0.047 0.000 0.720 411 K HN 0.575 nan 8.250 nan 0.000 0.449 412 N N 0.873 119.820 118.700 0.411 0.000 2.585 412 N HA -0.114 4.627 4.740 0.002 0.000 0.188 412 N C -0.021 175.548 175.510 0.099 0.000 1.102 412 N CA 0.077 53.245 53.050 0.198 0.000 0.920 412 N CB -0.010 38.534 38.487 0.095 0.000 0.963 412 N HN 0.163 nan 8.380 nan 0.000 0.447 413 D N 0.702 121.184 120.400 0.136 0.000 2.411 413 D HA 0.099 4.740 4.640 0.002 0.000 0.225 413 D C 0.093 176.460 176.300 0.112 0.000 1.156 413 D CA -0.325 53.732 54.000 0.096 0.000 0.874 413 D CB 0.453 41.324 40.800 0.118 0.000 1.034 413 D HN -0.065 nan 8.370 nan 0.000 0.502 414 R N 3.242 123.808 120.500 0.110 0.000 2.552 414 R HA 0.071 4.411 4.340 0.002 0.000 0.314 414 R C -0.091 176.298 176.300 0.149 0.000 1.041 414 R CA -0.645 55.517 56.100 0.103 0.000 1.076 414 R CB -1.174 29.174 30.300 0.079 0.000 1.290 414 R HN 0.424 nan 8.270 nan 0.000 0.563 415 Y N 2.495 122.815 120.300 0.034 0.000 2.497 415 Y HA -0.020 4.531 4.550 0.002 0.000 0.334 415 Y C 1.682 177.609 175.900 0.044 0.000 1.199 415 Y CA -0.829 57.296 58.100 0.041 0.000 1.425 415 Y CB 0.864 39.354 38.460 0.050 0.000 1.291 415 Y HN 0.105 nan 8.280 nan 0.000 0.562 416 L N 3.508 124.488 121.223 -0.404 0.000 2.549 416 L HA 0.211 4.552 4.340 0.002 0.000 0.229 416 L C 0.569 177.149 176.870 -0.483 0.000 1.158 416 L CA 0.817 55.432 54.840 -0.374 0.000 0.842 416 L CB -0.975 40.970 42.059 -0.189 0.000 0.952 416 L HN 0.658 nan 8.230 nan 0.000 0.452 417 A N 2.470 124.804 122.820 -0.810 0.000 2.409 417 A HA 0.505 4.826 4.320 0.002 0.000 0.262 417 A C -2.053 175.422 177.584 -0.181 0.000 1.113 417 A CA -1.261 50.535 52.037 -0.403 0.000 0.790 417 A CB -0.419 18.405 19.000 -0.294 0.000 1.046 417 A HN 0.261 nan 8.150 nan 0.000 0.496 418 P HA 0.159 nan 4.420 nan 0.000 0.271 418 P C -0.302 176.980 177.300 -0.030 0.000 1.233 418 P CA -0.106 62.961 63.100 -0.055 0.000 0.789 418 P CB 0.616 32.291 31.700 -0.040 0.000 0.951 419 L N 1.087 122.304 121.223 -0.009 0.000 2.439 419 L HA 0.231 4.572 4.340 0.002 0.000 0.261 419 L C 0.991 177.866 176.870 0.008 0.000 1.153 419 L CA -0.069 54.773 54.840 0.003 0.000 0.808 419 L CB 0.261 42.328 42.059 0.013 0.000 1.126 419 L HN 0.386 nan 8.230 nan 0.000 0.460 420 D N 2.592 123.003 120.400 0.018 0.000 2.349 420 D HA 0.209 4.850 4.640 0.002 0.000 0.232 420 D C -1.783 174.561 176.300 0.074 0.000 1.071 420 D CA -2.073 51.950 54.000 0.038 0.000 0.832 420 D CB 1.890 42.708 40.800 0.029 0.000 1.086 420 D HN 0.145 nan 8.370 nan 0.000 0.504 421 P HA -0.127 nan 4.420 nan 0.000 0.218 421 P C -0.052 177.430 177.300 0.303 0.000 1.146 421 P CA 1.089 64.299 63.100 0.184 0.000 0.813 421 P CB 0.217 31.993 31.700 0.127 0.000 0.778 422 N N -1.925 116.920 118.700 0.241 0.000 2.273 422 N HA 0.182 4.923 4.740 0.002 0.000 0.231 422 N C -0.691 175.021 175.510 0.336 0.000 1.134 422 N CA -0.229 53.018 53.050 0.327 0.000 0.856 422 N CB -0.108 38.500 38.487 0.201 0.000 1.068 422 N HN 0.056 nan 8.380 nan 0.000 0.510 423 F N -0.323 119.558 119.950 -0.115 0.000 2.536 423 F HA 0.573 5.101 4.527 0.002 0.000 0.322 423 F C 0.977 176.275 175.800 -0.836 0.000 1.144 423 F CA -1.024 56.788 58.000 -0.314 0.000 0.924 423 F CB 1.333 40.219 39.000 -0.190 0.000 1.181 423 F HN -0.038 nan 8.300 nan 0.000 0.438 424 G N 2.003 109.971 108.800 -1.387 0.000 2.564 424 G HA2 0.363 4.324 3.960 0.002 0.000 0.212 424 G HA3 0.363 4.324 3.960 0.002 0.000 0.212 424 G C 1.030 175.381 174.900 -0.916 0.000 1.199 424 G CA 0.379 44.798 45.100 -1.135 0.000 0.832 424 G HN 1.700 nan 8.290 nan 0.000 0.565 425 G N -1.609 106.517 108.800 -1.124 0.000 2.148 425 G HA2 -0.066 3.895 3.960 0.002 0.000 0.203 425 G HA3 -0.066 3.895 3.960 0.002 0.000 0.203 425 G C -0.111 174.669 174.900 -0.201 0.000 0.993 425 G CA 0.066 44.800 45.100 -0.611 0.000 0.661 425 G HN 1.043 nan 8.290 nan 0.000 0.518 426 V N -0.188 119.618 119.914 -0.178 0.000 2.604 426 V HA 0.973 5.094 4.120 0.002 0.000 0.305 426 V C 0.632 176.701 176.094 -0.041 0.000 1.043 426 V CA -0.032 62.240 62.300 -0.047 0.000 0.888 426 V CB 1.742 33.555 31.823 -0.017 0.000 0.995 426 V HN 1.173 nan 8.190 nan 0.000 0.429 427 G N 3.342 112.113 108.800 -0.048 0.000 2.692 427 G HA2 0.855 4.816 3.960 0.002 0.000 0.291 427 G HA3 0.855 4.816 3.960 0.002 0.000 0.291 427 G C -1.440 173.556 174.900 0.160 0.000 1.423 427 G CA -1.022 44.114 45.100 0.060 0.000 0.843 427 G HN 0.887 nan 8.290 nan 0.000 0.486 428 R N -1.730 119.040 120.500 0.449 0.000 2.680 428 R HA 0.779 5.120 4.340 0.002 0.000 0.269 428 R C -1.454 175.072 176.300 0.378 0.000 1.026 428 R CA -0.861 55.493 56.100 0.423 0.000 0.889 428 R CB 1.419 31.890 30.300 0.286 0.000 1.241 428 R HN 0.980 nan 8.270 nan 0.000 0.463 429 C N 2.379 121.764 119.300 0.142 0.000 3.006 429 C HA 0.591 5.052 4.460 0.002 0.000 0.359 429 C C -1.462 173.381 174.990 -0.244 0.000 1.103 429 C CA -0.738 58.147 59.018 -0.222 0.000 1.286 429 C CB 1.453 28.913 27.740 -0.466 0.000 1.694 429 C HN 0.924 nan 8.230 nan 0.000 0.511 430 L N 5.488 126.433 121.223 -0.462 0.000 2.292 430 L HA 0.627 4.968 4.340 0.002 0.000 0.284 430 L C 1.093 177.894 176.870 -0.114 0.000 1.065 430 L CA 0.692 55.377 54.840 -0.257 0.000 0.806 430 L CB 1.758 43.563 42.059 -0.423 0.000 1.175 430 L HN 0.948 nan 8.230 nan 0.000 0.431 431 T N 0.341 114.900 114.554 0.008 0.000 2.856 431 T HA 0.266 4.617 4.350 0.002 0.000 0.306 431 T C 0.080 174.799 174.700 0.032 0.000 1.062 431 T CA -0.559 61.574 62.100 0.054 0.000 1.083 431 T CB 0.495 69.420 68.868 0.095 0.000 0.984 431 T HN 0.692 nan 8.240 nan 0.000 0.542 432 D N 0.727 121.160 120.400 0.056 0.000 2.447 432 D HA 0.192 4.833 4.640 0.002 0.000 0.265 432 D C 1.277 177.616 176.300 0.064 0.000 1.250 432 D CA -0.677 53.357 54.000 0.058 0.000 1.046 432 D CB -0.135 40.713 40.800 0.081 0.000 1.095 432 D HN 0.423 nan 8.370 nan 0.000 0.555 433 S N -1.202 114.537 115.700 0.065 0.000 2.469 433 S HA -0.120 4.351 4.470 0.002 0.000 0.238 433 S C 0.748 175.385 174.600 0.063 0.000 0.998 433 S CA 0.883 59.117 58.200 0.057 0.000 0.957 433 S CB -0.243 62.989 63.200 0.052 0.000 0.764 433 S HN 0.505 nan 8.310 nan 0.000 0.514 434 D N 0.184 120.645 120.400 0.103 0.000 2.363 434 D HA 0.259 4.900 4.640 0.002 0.000 0.214 434 D C 1.266 177.508 176.300 -0.097 0.000 1.093 434 D CA 0.454 54.507 54.000 0.089 0.000 0.837 434 D CB 0.565 41.539 40.800 0.290 0.000 0.948 434 D HN 0.482 nan 8.370 nan 0.000 0.507 435 G N 1.061 109.816 108.800 -0.076 0.000 2.143 435 G HA2 -0.294 3.667 3.960 0.002 0.000 0.249 435 G HA3 -0.294 3.667 3.960 0.002 0.000 0.249 435 G C -0.047 174.704 174.900 -0.247 0.000 0.981 435 G CA -0.114 44.895 45.100 -0.151 0.000 0.665 435 G HN 0.275 nan 8.290 nan 0.000 0.528 436 Y N 0.094 120.414 120.300 0.034 0.000 2.301 436 Y HA 0.601 5.152 4.550 0.001 0.000 0.325 436 Y C 0.672 176.592 175.900 0.034 0.000 1.203 436 Y CA -0.275 57.820 58.100 -0.009 0.000 1.255 436 Y CB 0.757 39.179 38.460 -0.062 0.000 1.232 436 Y HN 0.439 nan 8.280 nan 0.000 0.501 437 Y N -0.969 119.409 120.300 0.131 0.000 2.609 437 Y HA 0.830 5.381 4.550 0.001 0.000 0.342 437 Y C -0.888 174.995 175.900 -0.029 0.000 1.058 437 Y CA -1.455 56.630 58.100 -0.025 0.000 1.055 437 Y CB 1.811 40.253 38.460 -0.031 0.000 1.292 437 Y HN 0.488 nan 8.280 nan 0.000 0.476 438 S N 1.266 116.914 115.700 -0.086 0.000 2.543 438 S HA 0.797 5.268 4.470 0.002 0.000 0.274 438 S C -2.102 172.401 174.600 -0.161 0.000 1.149 438 S CA -0.672 57.489 58.200 -0.065 0.000 0.866 438 S CB 1.059 64.248 63.200 -0.019 0.000 1.111 438 S HN 0.653 nan 8.310 nan 0.000 0.457 439 F N 1.021 121.188 119.950 0.361 0.000 2.599 439 F HA 0.713 5.241 4.527 0.001 0.000 0.311 439 F C 0.247 176.172 175.800 0.208 0.000 1.076 439 F CA -0.722 57.456 58.000 0.297 0.000 0.937 439 F CB 2.183 41.349 39.000 0.277 0.000 1.282 439 F HN 0.726 nan 8.300 nan 0.000 0.460 440 R N 1.421 122.137 120.500 0.359 0.000 2.476 440 R HA 0.686 5.027 4.340 0.002 0.000 0.305 440 R C -1.195 175.225 176.300 0.199 0.000 0.965 440 R CA 0.031 56.261 56.100 0.216 0.000 0.867 440 R CB 1.976 32.348 30.300 0.120 0.000 1.176 440 R HN 0.908 nan 8.270 nan 0.000 0.447 441 T N 3.065 117.730 114.554 0.186 0.000 2.626 441 T HA 0.531 4.881 4.350 0.002 0.000 0.299 441 T C -1.190 173.557 174.700 0.078 0.000 1.181 441 T CA -0.606 61.600 62.100 0.178 0.000 1.053 441 T CB 0.821 69.800 68.868 0.185 0.000 1.566 441 T HN 0.556 nan 8.240 nan 0.000 0.486 442 I N -0.216 120.337 120.570 -0.028 0.000 2.693 442 I HA 0.707 4.878 4.170 0.002 0.000 0.303 442 I C -0.310 175.688 176.117 -0.199 0.000 1.025 442 I CA -1.129 60.068 61.300 -0.172 0.000 1.086 442 I CB 1.525 39.322 38.000 -0.340 0.000 1.268 442 I HN 0.498 nan 8.210 nan 0.000 0.440 443 K N 5.103 125.358 120.400 -0.242 0.000 2.383 443 K HA 0.355 4.676 4.320 0.002 0.000 0.286 443 K C -2.292 174.097 176.600 -0.351 0.000 1.051 443 K CA -1.467 54.591 56.287 -0.381 0.000 0.974 443 K CB 0.510 32.706 32.500 -0.507 0.000 0.968 443 K HN 0.461 nan 8.250 nan 0.000 0.475 444 P HA 0.084 nan 4.420 nan 0.000 0.272 444 P C -0.316 176.870 177.300 -0.190 0.000 1.223 444 P CA -0.363 62.598 63.100 -0.232 0.000 0.784 444 P CB 1.000 32.583 31.700 -0.195 0.000 0.923 445 G N 1.931 110.668 108.800 -0.106 0.000 2.425 445 G HA2 0.535 4.496 3.960 0.002 0.000 0.302 445 G HA3 0.535 4.496 3.960 0.002 0.000 0.302 445 G C -2.643 172.323 174.900 0.110 0.000 1.159 445 G CA -1.484 43.614 45.100 -0.004 0.000 0.865 445 G HN 0.306 nan 8.290 nan 0.000 0.515 446 P HA 0.329 nan 4.420 nan 0.000 0.273 446 P C -1.222 176.294 177.300 0.359 0.000 1.250 446 P CA -0.098 63.110 63.100 0.180 0.000 0.793 446 P CB 0.380 32.198 31.700 0.198 0.000 1.011 447 Y N -3.856 116.612 120.300 0.280 0.000 2.558 447 Y HA 0.651 5.203 4.550 0.002 0.000 0.333 447 Y C -3.190 172.568 175.900 -0.237 0.000 1.125 447 Y CA -3.253 54.839 58.100 -0.014 0.000 1.039 447 Y CB 0.422 38.827 38.460 -0.091 0.000 1.331 447 Y HN 0.165 nan 8.280 nan 0.000 0.456 448 P HA 0.256 nan 4.420 nan 0.000 0.279 448 P C -1.141 176.059 177.300 -0.168 0.000 1.252 448 P CA 0.121 62.576 63.100 -1.074 0.000 0.811 448 P CB 1.188 31.906 31.700 -1.636 0.000 1.035 449 W N 0.532 121.595 121.300 -0.395 0.000 3.213 449 W HA 0.404 5.065 4.660 0.001 0.000 0.318 449 W C -1.083 175.355 176.519 -0.135 0.000 1.248 449 W CA -1.107 56.152 57.345 -0.144 0.000 1.187 449 W CB 0.503 29.957 29.460 -0.011 0.000 1.403 449 W HN 0.206 nan 8.180 nan 0.000 0.556 450 R N 3.003 123.423 120.500 -0.133 0.000 2.878 450 R HA 0.075 4.415 4.340 0.002 0.000 0.239 450 R C -0.060 176.004 176.300 -0.394 0.000 1.515 450 R CA 0.190 56.141 56.100 -0.249 0.000 1.210 450 R CB 0.014 30.255 30.300 -0.097 0.000 1.209 450 R HN 0.506 nan 8.270 nan 0.000 0.610 451 N N 0.911 119.182 118.700 -0.715 0.000 2.690 451 N HA 0.143 4.884 4.740 0.002 0.000 0.187 451 N C 0.620 175.887 175.510 -0.405 0.000 1.295 451 N CA 0.337 52.955 53.050 -0.720 0.000 1.100 451 N CB 0.144 37.830 38.487 -1.334 0.000 1.336 451 N HN 0.357 nan 8.380 nan 0.000 0.458 452 G N -0.415 108.141 108.800 -0.407 0.000 2.588 452 G HA2 0.306 4.267 3.960 0.002 0.000 0.281 452 G HA3 0.306 4.267 3.960 0.002 0.000 0.281 452 G C -1.824 172.949 174.900 -0.212 0.000 1.236 452 G CA -0.698 44.270 45.100 -0.220 0.000 0.969 452 G HN 0.346 nan 8.290 nan 0.000 0.504 453 P HA 0.011 nan 4.420 nan 0.000 0.230 453 P C 0.392 177.650 177.300 -0.070 0.000 1.158 453 P CA 0.990 64.036 63.100 -0.090 0.000 0.769 453 P CB 0.365 32.037 31.700 -0.047 0.000 0.807 454 N N -0.366 118.298 118.700 -0.060 0.000 2.620 454 N HA 0.065 4.806 4.740 0.002 0.000 0.277 454 N C -1.483 174.076 175.510 0.082 0.000 1.726 454 N CA -0.172 52.908 53.050 0.049 0.000 0.840 454 N CB -0.197 38.373 38.487 0.138 0.000 1.379 454 N HN -0.285 nan 8.380 nan 0.000 0.506 455 D N 0.315 120.617 120.400 -0.162 0.000 2.210 455 D HA 0.348 4.989 4.640 0.002 0.000 0.249 455 D C -0.637 175.595 176.300 -0.112 0.000 1.078 455 D CA 0.323 54.241 54.000 -0.138 0.000 0.875 455 D CB 0.663 41.163 40.800 -0.500 0.000 1.175 455 D HN 0.229 nan 8.370 nan 0.000 0.440 456 W N 2.113 123.534 121.300 0.200 0.000 2.781 456 W HA 0.315 4.976 4.660 0.002 0.000 0.333 456 W C 0.203 176.779 176.519 0.094 0.000 1.047 456 W CA -0.890 56.565 57.345 0.184 0.000 1.236 456 W CB 1.093 30.582 29.460 0.049 0.000 1.394 456 W HN -0.095 nan 8.180 nan 0.000 0.466 457 R N 2.787 123.280 120.500 -0.012 0.000 2.490 457 R HA 0.313 4.654 4.340 0.002 0.000 0.280 457 R C -2.244 174.018 176.300 -0.064 0.000 1.077 457 R CA -2.102 53.814 56.100 -0.306 0.000 1.065 457 R CB -0.109 29.687 30.300 -0.840 0.000 1.003 457 R HN 0.114 nan 8.270 nan 0.000 0.470 458 P HA 0.070 nan 4.420 nan 0.000 0.274 458 P C -0.697 176.757 177.300 0.256 0.000 1.237 458 P CA -0.297 62.866 63.100 0.105 0.000 0.793 458 P CB 0.516 32.246 31.700 0.051 0.000 0.977 459 A N 2.541 125.483 122.820 0.203 0.000 2.567 459 A HA 0.278 4.599 4.320 0.002 0.000 0.240 459 A C 0.310 178.096 177.584 0.338 0.000 1.053 459 A CA 0.668 52.812 52.037 0.178 0.000 0.755 459 A CB -0.793 18.252 19.000 0.073 0.000 0.978 459 A HN 0.777 nan 8.150 nan 0.000 0.507 460 H N -0.281 118.844 119.070 0.091 0.000 3.042 460 H HA 0.626 5.183 4.556 0.001 0.000 0.346 460 H C -1.849 173.324 175.328 -0.257 0.000 1.294 460 H CA -1.101 54.821 56.048 -0.210 0.000 1.141 460 H CB 0.900 30.373 29.762 -0.481 0.000 1.872 460 H HN 0.453 nan 8.280 nan 0.000 0.541 461 I N 2.348 122.701 120.570 -0.362 0.000 2.433 461 I HA 0.183 4.354 4.170 0.002 0.000 0.292 461 I C 0.038 175.887 176.117 -0.447 0.000 1.001 461 I CA -0.693 60.406 61.300 -0.334 0.000 1.119 461 I CB 1.585 39.472 38.000 -0.188 0.000 1.289 461 I HN 0.443 nan 8.210 nan 0.000 0.438 462 H N 5.820 124.515 119.070 -0.624 0.000 2.610 462 H HA 0.362 4.919 4.556 0.002 0.000 0.336 462 H C -1.089 173.694 175.328 -0.908 0.000 1.087 462 H CA 0.240 55.712 56.048 -0.960 0.000 1.405 462 H CB 1.221 29.745 29.762 -2.064 0.000 1.460 462 H HN 0.288 nan 8.280 nan 0.000 0.538 463 F N -0.105 119.541 119.950 -0.506 0.000 2.577 463 F HA 0.490 5.019 4.527 0.002 0.000 0.318 463 F C 0.541 176.337 175.800 -0.006 0.000 1.065 463 F CA -0.663 57.204 58.000 -0.221 0.000 0.929 463 F CB 2.476 41.415 39.000 -0.101 0.000 1.237 463 F HN 0.558 nan 8.300 nan 0.000 0.468 464 G N 2.395 111.374 108.800 0.298 0.000 2.732 464 G HA2 0.671 4.632 3.960 0.002 0.000 0.295 464 G HA3 0.671 4.632 3.960 0.002 0.000 0.295 464 G C -1.974 173.063 174.900 0.228 0.000 1.456 464 G CA -0.465 44.804 45.100 0.282 0.000 1.050 464 G HN 0.357 nan 8.290 nan 0.000 0.525 465 I N 1.598 122.282 120.570 0.191 0.000 2.465 465 I HA 0.347 4.518 4.170 0.002 0.000 0.291 465 I C 1.305 177.504 176.117 0.137 0.000 1.014 465 I CA -0.672 60.723 61.300 0.158 0.000 1.093 465 I CB 2.135 40.217 38.000 0.138 0.000 1.267 465 I HN 0.547 nan 8.210 nan 0.000 0.431 466 S N 3.879 119.672 115.700 0.154 0.000 2.336 466 S HA 0.411 4.882 4.470 0.002 0.000 0.216 466 S C 1.143 175.811 174.600 0.113 0.000 1.032 466 S CA 0.494 58.798 58.200 0.173 0.000 0.973 466 S CB -0.751 62.642 63.200 0.323 0.000 0.888 466 S HN 1.499 nan 8.310 nan 0.000 0.455 467 G N 1.982 110.850 108.800 0.114 0.000 2.782 467 G HA2 -0.152 3.809 3.960 0.002 0.000 0.228 467 G HA3 -0.152 3.809 3.960 0.002 0.000 0.228 467 G C -1.894 173.042 174.900 0.059 0.000 1.372 467 G CA -0.198 44.948 45.100 0.076 0.000 0.862 467 G HN 0.406 nan 8.290 nan 0.000 0.547 468 P HA 0.118 nan 4.420 nan 0.000 0.233 468 P C 0.741 178.048 177.300 0.012 0.000 1.167 468 P CA 1.919 65.067 63.100 0.080 0.000 0.770 468 P CB 0.042 31.866 31.700 0.207 0.000 0.837 469 S N -1.179 114.445 115.700 -0.127 0.000 2.643 469 S HA 0.344 4.815 4.470 0.002 0.000 0.270 469 S C 0.848 175.337 174.600 -0.186 0.000 1.166 469 S CA -0.700 57.388 58.200 -0.188 0.000 0.815 469 S CB 0.242 63.230 63.200 -0.355 0.000 1.139 469 S HN -0.036 nan 8.310 nan 0.000 0.472 470 I N -1.098 119.390 120.570 -0.137 0.000 2.830 470 I HA 0.248 4.419 4.170 0.002 0.000 0.263 470 I C 2.110 178.145 176.117 -0.135 0.000 1.230 470 I CA 1.073 62.319 61.300 -0.090 0.000 1.480 470 I CB -0.608 37.364 38.000 -0.046 0.000 1.095 470 I HN 0.673 nan 8.210 nan 0.000 0.455 471 A N 1.868 124.536 122.820 -0.253 0.000 1.969 471 A HA -0.136 4.185 4.320 0.002 0.000 0.218 471 A C 2.473 179.886 177.584 -0.284 0.000 1.169 471 A CA 2.112 53.977 52.037 -0.286 0.000 0.635 471 A CB -1.150 17.593 19.000 -0.428 0.000 0.810 471 A HN 0.635 nan 8.150 nan 0.000 0.445 472 T N -1.997 112.345 114.554 -0.354 0.000 3.035 472 T HA 0.061 4.412 4.350 0.002 0.000 0.259 472 T C 0.975 175.637 174.700 -0.064 0.000 1.078 472 T CA 0.655 62.635 62.100 -0.201 0.000 1.132 472 T CB -0.452 68.296 68.868 -0.200 0.000 0.900 472 T HN 0.390 nan 8.240 nan 0.000 0.480 473 K N 1.398 121.769 120.400 -0.048 0.000 2.550 473 K HA 0.248 4.569 4.320 0.002 0.000 0.280 473 K C -0.774 175.846 176.600 0.034 0.000 0.987 473 K CA -0.131 56.168 56.287 0.019 0.000 1.048 473 K CB 0.004 32.523 32.500 0.033 0.000 0.879 473 K HN 0.375 nan 8.250 nan 0.000 0.491 474 L N 4.757 126.025 121.223 0.074 0.000 2.506 474 L HA 0.560 4.901 4.340 0.002 0.000 0.257 474 L C -1.691 175.259 176.870 0.133 0.000 0.964 474 L CA -0.507 54.388 54.840 0.092 0.000 0.836 474 L CB 1.715 43.839 42.059 0.108 0.000 1.384 474 L HN 0.802 nan 8.230 nan 0.000 0.410 475 I N 2.860 123.513 120.570 0.138 0.000 2.474 475 I HA 0.712 4.883 4.170 0.002 0.000 0.294 475 I C -0.175 176.031 176.117 0.147 0.000 1.005 475 I CA -0.156 61.254 61.300 0.182 0.000 1.113 475 I CB 2.233 40.372 38.000 0.232 0.000 1.289 475 I HN 0.724 nan 8.210 nan 0.000 0.436 476 T N 4.043 118.676 114.554 0.132 0.000 2.645 476 T HA 0.472 4.823 4.350 0.002 0.000 0.300 476 T C -1.923 172.738 174.700 -0.065 0.000 1.210 476 T CA -0.491 61.645 62.100 0.060 0.000 1.034 476 T CB 1.745 70.669 68.868 0.093 0.000 1.537 476 T HN 0.592 nan 8.240 nan 0.000 0.492 477 Q N 1.104 120.771 119.800 -0.222 0.000 2.315 477 Q HA 0.551 4.891 4.340 0.002 0.000 0.273 477 Q C -1.391 174.116 176.000 -0.821 0.000 1.053 477 Q CA -0.661 54.810 55.803 -0.554 0.000 0.817 477 Q CB 2.982 31.278 28.738 -0.738 0.000 1.326 477 Q HN 0.658 nan 8.270 nan 0.000 0.423 478 L N 2.284 122.930 121.223 -0.961 0.000 2.307 478 L HA 0.545 4.886 4.340 0.002 0.000 0.282 478 L C -1.591 174.547 176.870 -1.222 0.000 1.051 478 L CA -0.400 53.684 54.840 -1.260 0.000 0.804 478 L CB 0.519 41.697 42.059 -1.469 0.000 1.197 478 L HN 0.595 nan 8.230 nan 0.000 0.431 479 Y N 3.165 123.095 120.300 -0.617 0.000 2.587 479 Y HA 0.543 5.094 4.550 0.002 0.000 0.337 479 Y C -0.751 174.774 175.900 -0.624 0.000 1.065 479 Y CA -0.643 57.178 58.100 -0.464 0.000 1.126 479 Y CB 1.437 39.770 38.460 -0.213 0.000 1.279 479 Y HN 0.353 nan 8.280 nan 0.000 0.489 480 F N 0.242 120.200 119.950 0.015 0.000 2.427 480 F HA 0.281 4.809 4.527 0.001 0.000 0.346 480 F C 0.350 176.184 175.800 0.056 0.000 1.120 480 F CA -1.225 56.737 58.000 -0.064 0.000 1.033 480 F CB 1.281 40.145 39.000 -0.226 0.000 1.126 480 F HN 0.453 nan 8.300 nan 0.000 0.462 481 E N 1.950 122.330 120.200 0.300 0.000 2.765 481 E HA 0.199 4.550 4.350 0.002 0.000 0.256 481 E C 1.227 177.942 176.600 0.193 0.000 0.935 481 E CA 1.313 57.852 56.400 0.232 0.000 0.954 481 E CB 0.133 29.998 29.700 0.275 0.000 0.908 481 E HN 0.929 nan 8.360 nan 0.000 0.500 482 G N 4.105 112.976 108.800 0.118 0.000 2.241 482 G HA2 -0.303 3.658 3.960 0.002 0.000 0.244 482 G HA3 -0.303 3.658 3.960 0.002 0.000 0.244 482 G C 0.112 175.045 174.900 0.056 0.000 0.998 482 G CA 0.086 45.233 45.100 0.079 0.000 0.621 482 G HN 0.743 nan 8.290 nan 0.000 0.519 483 D N 2.153 122.597 120.400 0.074 0.000 2.479 483 D HA 0.183 4.824 4.640 0.002 0.000 0.257 483 D C 0.201 176.503 176.300 0.004 0.000 1.230 483 D CA -0.675 53.352 54.000 0.046 0.000 0.912 483 D CB 1.156 42.008 40.800 0.088 0.000 1.130 483 D HN 0.271 nan 8.370 nan 0.000 0.515 484 P HA -0.130 nan 4.420 nan 0.000 0.222 484 P C 1.675 178.953 177.300 -0.037 0.000 1.147 484 P CA 0.680 63.764 63.100 -0.026 0.000 0.790 484 P CB 0.321 32.001 31.700 -0.033 0.000 0.780 485 L N -1.156 120.046 121.223 -0.034 0.000 2.313 485 L HA -0.044 4.297 4.340 0.002 0.000 0.214 485 L C 2.683 179.509 176.870 -0.073 0.000 1.119 485 L CA 0.519 55.340 54.840 -0.032 0.000 0.809 485 L CB -0.696 41.364 42.059 0.001 0.000 0.933 485 L HN -0.153 nan 8.230 nan 0.000 0.449 486 I N 0.881 121.382 120.570 -0.115 0.000 2.087 486 I HA -0.261 3.909 4.170 0.002 0.000 0.240 486 I C -0.205 175.794 176.117 -0.196 0.000 1.054 486 I CA 1.691 62.856 61.300 -0.226 0.000 1.311 486 I CB -1.785 36.076 38.000 -0.231 0.000 1.024 486 I HN 0.263 nan 8.210 nan 0.000 0.402 487 P HA -0.136 nan 4.420 nan 0.000 0.225 487 P C 1.451 178.708 177.300 -0.073 0.000 1.148 487 P CA 1.615 64.658 63.100 -0.095 0.000 0.779 487 P CB -0.076 31.585 31.700 -0.065 0.000 0.780 488 M N -1.772 117.793 119.600 -0.059 0.000 2.441 488 M HA 0.077 4.558 4.480 0.002 0.000 0.244 488 M C 0.924 177.222 176.300 -0.004 0.000 1.122 488 M CA -0.021 55.267 55.300 -0.020 0.000 1.041 488 M CB -0.091 32.511 32.600 0.005 0.000 1.438 488 M HN -0.107 nan 8.290 nan 0.000 0.484 489 C N 3.304 122.576 119.300 -0.047 0.000 2.482 489 C HA 0.218 4.678 4.460 0.002 0.000 0.378 489 C C -1.088 173.881 174.990 -0.035 0.000 1.284 489 C CA -1.548 57.451 59.018 -0.033 0.000 1.826 489 C CB 0.314 27.967 27.740 -0.145 0.000 2.473 489 C HN 0.256 nan 8.230 nan 0.000 0.562 490 P HA -0.089 nan 4.420 nan 0.000 0.218 490 P C 1.431 178.716 177.300 -0.025 0.000 1.149 490 P CA 1.498 64.637 63.100 0.065 0.000 0.817 490 P CB 0.047 31.839 31.700 0.153 0.000 0.785 491 I N -1.282 119.185 120.570 -0.172 0.000 2.202 491 I HA -0.181 3.990 4.170 0.002 0.000 0.242 491 I C 2.142 178.134 176.117 -0.207 0.000 1.091 491 I CA 1.243 62.322 61.300 -0.369 0.000 1.368 491 I CB -0.673 36.946 38.000 -0.636 0.000 1.058 491 I HN -0.173 nan 8.210 nan 0.000 0.410 492 V N 1.006 120.785 119.914 -0.225 0.000 2.343 492 V HA -0.274 3.847 4.120 0.002 0.000 0.247 492 V C 2.187 178.189 176.094 -0.153 0.000 1.051 492 V CA 1.786 63.941 62.300 -0.241 0.000 1.036 492 V CB -0.698 30.877 31.823 -0.415 0.000 0.654 492 V HN 0.392 nan 8.190 nan 0.000 0.451 493 K N 0.940 121.271 120.400 -0.116 0.000 2.515 493 K HA -0.081 4.240 4.320 0.002 0.000 0.196 493 K C 2.158 178.737 176.600 -0.034 0.000 1.038 493 K CA 1.183 57.428 56.287 -0.069 0.000 0.967 493 K CB -0.247 32.225 32.500 -0.045 0.000 0.780 493 K HN 0.665 nan 8.250 nan 0.000 0.483 494 S N 0.709 116.396 115.700 -0.021 0.000 2.469 494 S HA -0.072 4.399 4.470 0.002 0.000 0.238 494 S C 0.861 175.458 174.600 -0.006 0.000 0.998 494 S CA 0.433 58.651 58.200 0.029 0.000 0.957 494 S CB -0.380 62.871 63.200 0.084 0.000 0.764 494 S HN 0.156 nan 8.310 nan 0.000 0.514 495 I N 1.866 122.402 120.570 -0.058 0.000 2.301 495 I HA 0.347 4.518 4.170 0.002 0.000 0.292 495 I C 1.367 177.414 176.117 -0.116 0.000 1.046 495 I CA -0.367 60.865 61.300 -0.112 0.000 1.282 495 I CB 1.256 39.145 38.000 -0.185 0.000 1.409 495 I HN 0.196 nan 8.210 nan 0.000 0.484 496 A N 5.371 128.135 122.820 -0.094 0.000 1.930 496 A HA -0.149 4.171 4.320 0.002 0.000 0.217 496 A C 1.129 178.658 177.584 -0.092 0.000 1.175 496 A CA 0.968 52.965 52.037 -0.068 0.000 0.627 496 A CB -0.382 18.602 19.000 -0.027 0.000 0.815 496 A HN 0.814 nan 8.150 nan 0.000 0.443 497 N N 0.285 118.891 118.700 -0.156 0.000 2.419 497 N HA 0.201 4.942 4.740 0.002 0.000 0.264 497 N C -1.693 173.693 175.510 -0.205 0.000 1.031 497 N CA -1.749 51.206 53.050 -0.158 0.000 0.951 497 N CB 1.508 39.907 38.487 -0.146 0.000 1.101 497 N HN 0.014 nan 8.380 nan 0.000 0.488 498 P HA -0.172 nan 4.420 nan 0.000 0.218 498 P C 0.282 177.523 177.300 -0.098 0.000 1.148 498 P CA 1.379 64.421 63.100 -0.098 0.000 0.822 498 P CB 0.350 32.022 31.700 -0.048 0.000 0.784 499 E N 0.234 120.391 120.200 -0.071 0.000 2.150 499 E HA -0.078 4.273 4.350 0.002 0.000 0.193 499 E C 2.315 178.855 176.600 -0.100 0.000 0.985 499 E CA 1.289 57.699 56.400 0.017 0.000 0.814 499 E CB -0.614 29.206 29.700 0.199 0.000 0.752 499 E HN 0.224 nan 8.360 nan 0.000 0.466 500 A N 0.509 122.984 122.820 -0.575 0.000 1.929 500 A HA -0.099 4.222 4.320 0.002 0.000 0.216 500 A C 2.406 179.761 177.584 -0.382 0.000 1.176 500 A CA 0.836 52.295 52.037 -0.964 0.000 0.628 500 A CB -0.459 17.485 19.000 -1.759 0.000 0.816 500 A HN 0.128 nan 8.150 nan 0.000 0.444 501 V N 0.320 120.069 119.914 -0.275 0.000 2.332 501 V HA -0.288 3.833 4.120 0.002 0.000 0.248 501 V C 2.663 178.728 176.094 -0.048 0.000 1.055 501 V CA 2.019 64.232 62.300 -0.145 0.000 1.038 501 V CB -0.785 30.949 31.823 -0.148 0.000 0.651 501 V HN 0.552 nan 8.190 nan 0.000 0.450 502 Q N -0.247 119.533 119.800 -0.032 0.000 2.181 502 Q HA -0.260 4.081 4.340 0.002 0.000 0.205 502 Q C 2.217 178.257 176.000 0.068 0.000 0.980 502 Q CA 1.521 57.341 55.803 0.027 0.000 0.862 502 Q CB -0.393 28.367 28.738 0.037 0.000 0.905 502 Q HN 0.689 nan 8.270 nan 0.000 0.429 503 Q N -0.180 119.661 119.800 0.069 0.000 2.437 503 Q HA -0.021 4.320 4.340 0.002 0.000 0.210 503 Q C 1.623 177.713 176.000 0.150 0.000 0.972 503 Q CA 0.482 56.339 55.803 0.088 0.000 0.903 503 Q CB 0.168 28.976 28.738 0.116 0.000 0.967 503 Q HN 0.371 nan 8.270 nan 0.000 0.486 504 L N 0.034 121.371 121.223 0.189 0.000 2.607 504 L HA 0.211 4.552 4.340 0.002 0.000 0.228 504 L C 0.415 177.429 176.870 0.239 0.000 1.123 504 L CA -0.124 54.888 54.840 0.288 0.000 0.890 504 L CB 0.419 42.621 42.059 0.238 0.000 1.103 504 L HN 0.089 nan 8.230 nan 0.000 0.468 505 I N 1.074 121.768 120.570 0.207 0.000 2.312 505 I HA 0.245 4.416 4.170 0.002 0.000 0.291 505 I C 0.659 176.887 176.117 0.185 0.000 1.031 505 I CA -0.348 61.035 61.300 0.138 0.000 1.293 505 I CB 1.273 39.339 38.000 0.111 0.000 1.403 505 I HN -0.032 nan 8.210 nan 0.000 0.484 506 A N 8.107 130.964 122.820 0.061 0.000 2.401 506 A HA 0.410 4.731 4.320 0.002 0.000 0.259 506 A C -0.067 177.716 177.584 0.331 0.000 1.103 506 A CA -0.495 51.665 52.037 0.204 0.000 0.789 506 A CB 0.327 19.295 19.000 -0.053 0.000 1.035 506 A HN 0.594 nan 8.150 nan 0.000 0.491 507 K N 2.037 122.626 120.400 0.315 0.000 2.159 507 K HA 0.348 4.669 4.320 0.002 0.000 0.266 507 K C -0.589 176.073 176.600 0.104 0.000 0.975 507 K CA -0.867 55.554 56.287 0.223 0.000 0.865 507 K CB 1.789 34.361 32.500 0.120 0.000 1.087 507 K HN 0.581 nan 8.250 nan 0.000 0.446 508 L N 2.215 123.407 121.223 -0.051 0.000 2.540 508 L HA -0.011 4.330 4.340 0.002 0.000 0.276 508 L C -0.214 176.517 176.870 -0.232 0.000 1.212 508 L CA 0.840 55.405 54.840 -0.459 0.000 0.893 508 L CB 0.013 41.908 42.059 -0.272 0.000 1.138 508 L HN 0.535 nan 8.230 nan 0.000 0.491 509 D N 5.049 125.293 120.400 -0.260 0.000 2.404 509 D HA 0.181 4.822 4.640 0.002 0.000 0.267 509 D C 0.760 176.999 176.300 -0.102 0.000 1.194 509 D CA -0.388 53.544 54.000 -0.114 0.000 0.910 509 D CB 0.721 41.489 40.800 -0.054 0.000 1.090 509 D HN 0.503 nan 8.370 nan 0.000 0.511 510 M N 1.454 121.004 119.600 -0.085 0.000 2.229 510 M HA -0.087 4.394 4.480 0.002 0.000 0.264 510 M C 1.251 177.527 176.300 -0.041 0.000 1.063 510 M CA 0.789 56.052 55.300 -0.062 0.000 1.114 510 M CB -0.669 31.902 32.600 -0.049 0.000 1.387 510 M HN 0.364 nan 8.290 nan 0.000 0.420 511 N N 0.573 119.252 118.700 -0.035 0.000 2.309 511 N HA -0.148 4.593 4.740 0.002 0.000 0.182 511 N C 1.196 176.690 175.510 -0.027 0.000 1.018 511 N CA 1.053 54.086 53.050 -0.028 0.000 0.876 511 N CB -0.462 38.010 38.487 -0.025 0.000 0.972 511 N HN 0.379 nan 8.380 nan 0.000 0.434 512 N N 0.260 118.943 118.700 -0.028 0.000 2.280 512 N HA 0.150 4.891 4.740 0.002 0.000 0.192 512 N C -0.348 175.157 175.510 -0.009 0.000 1.109 512 N CA -0.187 52.851 53.050 -0.021 0.000 0.855 512 N CB 0.291 38.767 38.487 -0.017 0.000 0.974 512 N HN 0.144 nan 8.380 nan 0.000 0.482 513 A N 0.068 122.879 122.820 -0.014 0.000 2.351 513 A HA 0.400 4.721 4.320 0.002 0.000 0.257 513 A C -0.258 177.326 177.584 -0.000 0.000 1.087 513 A CA -0.346 51.688 52.037 -0.005 0.000 0.798 513 A CB 0.210 19.198 19.000 -0.020 0.000 1.033 513 A HN 0.265 nan 8.150 nan 0.000 0.488 514 N N 1.759 120.464 118.700 0.009 0.000 2.457 514 N HA 0.402 5.143 4.740 0.002 0.000 0.250 514 N C -2.863 172.650 175.510 0.005 0.000 0.982 514 N CA -1.515 51.540 53.050 0.008 0.000 0.941 514 N CB 1.040 39.536 38.487 0.016 0.000 1.120 514 N HN 0.277 nan 8.380 nan 0.000 0.505 515 P HA -0.017 nan 4.420 nan 0.000 0.263 515 P C 0.537 177.838 177.300 0.001 0.000 1.175 515 P CA 0.198 63.298 63.100 -0.002 0.000 0.761 515 P CB 0.402 32.100 31.700 -0.003 0.000 0.794 516 M N -0.728 118.872 119.600 -0.000 0.000 2.872 516 M HA -0.252 4.229 4.480 0.002 0.000 0.183 516 M C 0.400 176.701 176.300 0.003 0.000 0.631 516 M CA 1.434 56.734 55.300 0.001 0.000 0.672 516 M CB -2.144 30.456 32.600 0.000 0.000 2.432 516 M HN 0.474 nan 8.290 nan 0.000 0.376 517 D N -0.332 120.071 120.400 0.006 0.000 3.203 517 D HA 0.278 4.919 4.640 0.002 0.000 0.249 517 D C 0.297 176.605 176.300 0.014 0.000 1.522 517 D CA 1.603 55.609 54.000 0.010 0.000 1.248 517 D CB 0.798 41.605 40.800 0.013 0.000 1.126 517 D HN 0.586 nan 8.370 nan 0.000 0.326 518 C N 0.503 119.814 119.300 0.019 0.000 3.239 518 C HA 0.765 5.226 4.460 0.002 0.000 0.317 518 C C -0.020 174.989 174.990 0.032 0.000 1.310 518 C CA -1.288 57.748 59.018 0.030 0.000 1.371 518 C CB 0.288 28.055 27.740 0.045 0.000 1.714 518 C HN 0.333 nan 8.230 nan 0.000 0.473 519 L N 1.755 123.005 121.223 0.045 0.000 2.488 519 L HA 0.779 5.120 4.340 0.002 0.000 0.249 519 L C 0.687 177.596 176.870 0.064 0.000 1.151 519 L CA 0.012 54.870 54.840 0.030 0.000 0.806 519 L CB 1.051 43.128 42.059 0.031 0.000 1.261 519 L HN 1.106 nan 8.230 nan 0.000 0.484 520 A N 0.075 122.889 122.820 -0.010 0.000 2.549 520 A HA 0.708 5.029 4.320 0.002 0.000 0.297 520 A C -1.946 175.549 177.584 -0.149 0.000 1.061 520 A CA -0.354 51.709 52.037 0.043 0.000 0.690 520 A CB 1.188 20.208 19.000 0.032 0.000 1.287 520 A HN 0.475 nan 8.150 nan 0.000 0.402 521 Y N 0.139 120.530 120.300 0.152 0.000 2.425 521 Y HA 0.689 5.240 4.550 0.001 0.000 0.344 521 Y C 0.283 176.280 175.900 0.161 0.000 0.969 521 Y CA -0.463 57.742 58.100 0.175 0.000 1.052 521 Y CB 2.212 40.823 38.460 0.252 0.000 1.215 521 Y HN 0.777 nan 8.280 nan 0.000 0.451 522 R N 2.905 123.560 120.500 0.259 0.000 2.338 522 R HA 0.542 4.883 4.340 0.002 0.000 0.317 522 R C -2.238 174.237 176.300 0.292 0.000 0.968 522 R CA -0.539 55.680 56.100 0.199 0.000 0.849 522 R CB 0.363 30.729 30.300 0.109 0.000 1.128 522 R HN 0.556 nan 8.270 nan 0.000 0.448 523 F N 4.399 124.400 119.950 0.085 0.000 2.716 523 F HA 0.408 4.936 4.527 0.001 0.000 0.354 523 F C -1.318 174.532 175.800 0.084 0.000 1.168 523 F CA -0.875 57.156 58.000 0.052 0.000 1.045 523 F CB 1.203 40.195 39.000 -0.014 0.000 1.311 523 F HN 0.550 nan 8.300 nan 0.000 0.477 524 D N 6.108 126.279 120.400 -0.381 0.000 2.193 524 D HA 0.531 5.172 4.640 0.002 0.000 0.249 524 D C -0.335 175.632 176.300 -0.555 0.000 1.034 524 D CA 0.106 53.925 54.000 -0.301 0.000 0.902 524 D CB 2.454 43.154 40.800 -0.167 0.000 1.182 524 D HN 0.404 nan 8.370 nan 0.000 0.436 525 I N 0.780 121.163 120.570 -0.313 0.000 2.509 525 I HA 0.276 4.447 4.170 0.002 0.000 0.293 525 I C -0.586 175.454 176.117 -0.127 0.000 1.020 525 I CA -0.961 60.169 61.300 -0.283 0.000 1.088 525 I CB 2.255 40.142 38.000 -0.189 0.000 1.267 525 I HN -0.080 nan 8.210 nan 0.000 0.430 526 V N 6.670 126.528 119.914 -0.093 0.000 2.417 526 V HA 0.493 4.614 4.120 0.002 0.000 0.291 526 V C 0.004 176.101 176.094 0.005 0.000 1.024 526 V CA -0.530 61.744 62.300 -0.043 0.000 0.861 526 V CB 1.507 33.298 31.823 -0.053 0.000 0.985 526 V HN 0.476 nan 8.190 nan 0.000 0.436 527 L N 3.716 124.954 121.223 0.025 0.000 2.332 527 L HA 0.634 4.975 4.340 0.002 0.000 0.269 527 L C 0.559 177.474 176.870 0.074 0.000 1.016 527 L CA -1.118 53.759 54.840 0.061 0.000 0.809 527 L CB 1.422 43.523 42.059 0.071 0.000 1.280 527 L HN 0.546 nan 8.230 nan 0.000 0.447 528 R N 0.493 121.055 120.500 0.103 0.000 2.566 528 R HA 0.045 4.386 4.340 0.002 0.000 0.273 528 R C 0.328 176.750 176.300 0.203 0.000 0.981 528 R CA 0.117 56.300 56.100 0.139 0.000 1.091 528 R CB -0.152 30.261 30.300 0.188 0.000 0.924 528 R HN 0.805 nan 8.270 nan 0.000 0.411 529 G N 1.843 110.690 108.800 0.079 0.000 2.398 529 G HA2 -0.004 3.957 3.960 0.002 0.000 0.246 529 G HA3 -0.004 3.957 3.960 0.002 0.000 0.246 529 G C -0.597 174.471 174.900 0.279 0.000 1.289 529 G CA -0.349 44.797 45.100 0.076 0.000 0.869 529 G HN 0.563 nan 8.290 nan 0.000 0.543 530 Q N 0.906 120.876 119.800 0.283 0.000 2.307 530 Q HA 0.524 4.865 4.340 0.002 0.000 0.262 530 Q C 0.242 176.145 176.000 -0.161 0.000 0.961 530 Q CA -0.858 54.849 55.803 -0.159 0.000 0.882 530 Q CB 1.019 29.688 28.738 -0.115 0.000 1.264 530 Q HN 0.784 nan 8.270 nan 0.000 0.446 531 R N 0.169 120.495 120.500 -0.291 0.000 2.888 531 R HA 0.781 5.122 4.340 0.002 0.000 0.264 531 R C -1.204 174.917 176.300 -0.299 0.000 1.045 531 R CA -0.869 55.054 56.100 -0.296 0.000 0.962 531 R CB 0.726 30.892 30.300 -0.223 0.000 1.210 531 R HN 0.352 nan 8.270 nan 0.000 0.479 532 K N 0.404 120.652 120.400 -0.255 0.000 2.118 532 K HA 0.307 4.628 4.320 0.002 0.000 0.264 532 K C 0.286 176.725 176.600 -0.268 0.000 1.000 532 K CA -0.115 56.042 56.287 -0.216 0.000 0.929 532 K CB 0.583 32.987 32.500 -0.159 0.000 1.021 532 K HN 0.789 nan 8.250 nan 0.000 0.463 533 T N -0.460 113.962 114.554 -0.220 0.000 2.802 533 T HA 0.482 4.833 4.350 0.002 0.000 0.305 533 T C 0.038 174.619 174.700 -0.199 0.000 1.053 533 T CA 0.376 62.337 62.100 -0.231 0.000 1.058 533 T CB 0.089 68.887 68.868 -0.118 0.000 0.988 533 T HN 1.247 nan 8.240 nan 0.000 0.539 534 H N -1.312 117.721 119.070 -0.061 0.000 3.123 534 H HA 0.394 4.950 4.556 0.001 0.000 0.346 534 H C -0.446 174.888 175.328 0.010 0.000 1.138 534 H CA -2.447 53.513 56.048 -0.147 0.000 1.273 534 H CB -0.551 29.118 29.762 -0.154 0.000 1.926 534 H HN 0.606 nan 8.280 nan 0.000 0.524 535 F N -0.681 119.365 119.950 0.161 0.000 3.056 535 F HA -0.266 4.262 4.527 0.001 0.000 0.266 535 F C 0.594 176.442 175.800 0.081 0.000 0.957 535 F CA 1.305 59.354 58.000 0.082 0.000 0.894 535 F CB -1.606 37.414 39.000 0.032 0.000 0.832 535 F HN 0.723 nan 8.300 nan 0.000 0.745 536 E N 0.000 120.304 120.200 0.174 0.000 2.725 536 E HA 0.000 4.351 4.350 0.002 0.000 0.291 536 E CA 0.000 56.471 56.400 0.118 0.000 0.976 536 E CB 0.000 29.738 29.700 0.064 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440