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 3pcd_1_N DATA FIRST_RESID 301 DATA SEQUENCE PAQDNSRFVI RDRNWHPKAL TPDYKTSIAR SPRQALVSIP QSISETTGPN DATA SEQUENCE FSHLGFGAHD HDLLLNFXXX GLPIGERIIV AGRVVDQYGK PVPNTLVEMW DATA SEQUENCE QANAGGRYRH KNDRYLAPLD PNFGGVGRCL TDSDGYYSFR TIKPGPHPWR 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 0.000 177.301 177.300 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 0.290 123.110 122.820 -0.000 0.000 2.386 302 A HA 0.643 4.964 4.320 0.002 0.000 0.248 302 A C 0.134 177.723 177.584 0.008 0.000 1.082 302 A CA 0.748 52.787 52.037 0.004 0.000 0.789 302 A CB -0.049 18.952 19.000 0.002 0.000 1.025 302 A HN 0.875 nan 8.150 nan 0.000 0.490 303 Q N 0.256 120.064 119.800 0.013 0.000 2.423 303 Q HA 0.522 4.863 4.340 0.002 0.000 0.278 303 Q C -0.982 175.029 176.000 0.019 0.000 1.097 303 Q CA -0.313 55.497 55.803 0.012 0.000 0.809 303 Q CB 1.232 29.972 28.738 0.004 0.000 1.391 303 Q HN 0.856 nan 8.270 nan 0.000 0.428 304 D N 0.600 121.010 120.400 0.016 0.000 2.508 304 D HA 0.162 4.803 4.640 0.002 0.000 0.224 304 D C 0.286 176.586 176.300 -0.001 0.000 1.171 304 D CA 0.322 54.334 54.000 0.020 0.000 1.006 304 D CB 0.082 40.894 40.800 0.020 0.000 1.073 304 D HN 0.622 nan 8.370 nan 0.000 0.513 305 N N 0.154 118.849 118.700 -0.008 0.000 2.181 305 N HA 0.104 4.845 4.740 0.002 0.000 0.207 305 N C -0.425 175.036 175.510 -0.082 0.000 1.182 305 N CA -0.440 52.586 53.050 -0.040 0.000 0.893 305 N CB 0.804 39.269 38.487 -0.037 0.000 1.032 305 N HN -0.021 nan 8.380 nan 0.000 0.513 306 S N -0.191 115.458 115.700 -0.084 0.000 2.634 306 S HA 0.625 5.096 4.470 0.002 0.000 0.296 306 S C -0.864 173.608 174.600 -0.215 0.000 1.104 306 S CA -0.859 57.210 58.200 -0.218 0.000 0.920 306 S CB 1.952 64.952 63.200 -0.332 0.000 1.111 306 S HN 0.049 nan 8.310 nan 0.000 0.493 307 R N 0.568 120.847 120.500 -0.369 0.000 2.750 307 R HA 0.563 4.904 4.340 0.002 0.000 0.281 307 R C -1.733 174.317 176.300 -0.417 0.000 0.972 307 R CA -0.489 55.485 56.100 -0.210 0.000 0.912 307 R CB 1.161 31.379 30.300 -0.137 0.000 1.187 307 R HN 0.518 nan 8.270 nan 0.000 0.464 308 F N 0.154 120.119 119.950 0.025 0.000 2.508 308 F HA 0.334 4.862 4.527 0.001 0.000 0.325 308 F C 0.616 176.437 175.800 0.035 0.000 1.090 308 F CA -1.056 56.968 58.000 0.040 0.000 0.945 308 F CB 1.496 40.517 39.000 0.034 0.000 1.156 308 F HN 0.011 nan 8.300 nan 0.000 0.463 309 V N 4.880 124.897 119.914 0.172 0.000 2.617 309 V HA -0.072 4.049 4.120 0.002 0.000 0.304 309 V C 0.579 176.732 176.094 0.098 0.000 1.040 309 V CA -0.241 62.108 62.300 0.083 0.000 1.149 309 V CB -0.285 31.531 31.823 -0.012 0.000 0.914 309 V HN 0.342 nan 8.190 nan 0.000 0.487 310 I N 5.596 126.210 120.570 0.073 0.000 2.775 310 I HA 0.068 4.239 4.170 0.002 0.000 0.290 310 I C 1.145 177.302 176.117 0.066 0.000 1.203 310 I CA 0.420 61.762 61.300 0.070 0.000 1.433 310 I CB -0.320 37.714 38.000 0.056 0.000 1.354 310 I HN 0.632 nan 8.210 nan 0.000 0.579 311 R N 3.404 123.953 120.500 0.082 0.000 2.590 311 R HA 0.002 4.343 4.340 0.002 0.000 0.274 311 R C -0.126 176.255 176.300 0.135 0.000 1.061 311 R CA -0.284 55.890 56.100 0.123 0.000 1.081 311 R CB 0.334 30.698 30.300 0.108 0.000 0.984 311 R HN 0.468 nan 8.270 nan 0.000 0.448 312 D N 2.201 122.710 120.400 0.181 0.000 2.428 312 D HA 0.069 4.710 4.640 0.002 0.000 0.221 312 D C 0.499 176.978 176.300 0.298 0.000 1.123 312 D CA -0.148 53.956 54.000 0.172 0.000 0.869 312 D CB 0.610 41.458 40.800 0.080 0.000 1.032 312 D HN 0.333 nan 8.370 nan 0.000 0.506 313 R N 2.426 123.057 120.500 0.217 0.000 2.316 313 R HA 0.076 4.417 4.340 0.002 0.000 0.202 313 R C 0.949 177.363 176.300 0.190 0.000 1.029 313 R CA 0.316 56.541 56.100 0.209 0.000 1.018 313 R CB 0.248 30.624 30.300 0.127 0.000 0.888 313 R HN 0.377 nan 8.270 nan 0.000 0.471 314 N N -0.555 118.258 118.700 0.188 0.000 2.280 314 N HA -0.082 4.659 4.740 0.002 0.000 0.192 314 N C 0.697 176.327 175.510 0.200 0.000 1.109 314 N CA 0.309 53.454 53.050 0.157 0.000 0.855 314 N CB 0.331 38.894 38.487 0.126 0.000 0.974 314 N HN 0.414 nan 8.380 nan 0.000 0.482 315 W N 1.564 122.870 121.300 0.011 0.000 2.644 315 W HA 0.059 4.719 4.660 -0.000 0.000 0.279 315 W C 0.526 176.980 176.519 -0.108 0.000 1.164 315 W CA 0.516 57.820 57.345 -0.069 0.000 1.457 315 W CB -0.163 29.226 29.460 -0.120 0.000 1.087 315 W HN -0.039 nan 8.180 nan 0.000 0.573 316 H N 1.816 120.975 119.070 0.149 0.000 2.745 316 H HA 0.084 4.641 4.556 0.003 0.000 0.373 316 H C -1.784 173.541 175.328 -0.006 0.000 1.226 316 H CA -0.512 55.563 56.048 0.044 0.000 1.435 316 H CB -0.033 29.791 29.762 0.103 0.000 1.461 316 H HN -0.124 nan 8.280 nan 0.000 0.616 317 P HA 0.039 nan 4.420 nan 0.000 0.271 317 P C 0.018 177.376 177.300 0.096 0.000 1.218 317 P CA -0.295 62.845 63.100 0.068 0.000 0.780 317 P CB 1.184 32.922 31.700 0.063 0.000 0.901 318 K N 1.437 121.880 120.400 0.071 0.000 2.120 318 K HA 0.276 4.597 4.320 0.002 0.000 0.245 318 K C 1.531 178.170 176.600 0.065 0.000 1.024 318 K CA -0.278 56.049 56.287 0.067 0.000 0.906 318 K CB 0.432 32.963 32.500 0.052 0.000 1.051 318 K HN 0.435 nan 8.250 nan 0.000 0.491 319 A N 1.189 124.039 122.820 0.050 0.000 1.873 319 A HA -0.103 4.219 4.320 0.002 0.000 0.215 319 A C 0.828 178.431 177.584 0.031 0.000 1.186 319 A CA 1.041 53.101 52.037 0.039 0.000 0.616 319 A CB -0.176 18.839 19.000 0.025 0.000 0.823 319 A HN 0.435 nan 8.150 nan 0.000 0.442 320 L N 1.783 123.022 121.223 0.026 0.000 2.255 320 L HA 0.486 4.827 4.340 0.002 0.000 0.289 320 L C -0.217 176.673 176.870 0.033 0.000 1.046 320 L CA 0.670 55.520 54.840 0.017 0.000 0.816 320 L CB 0.924 42.988 42.059 0.009 0.000 1.197 320 L HN 0.247 nan 8.230 nan 0.000 0.427 321 T N 2.935 117.517 114.554 0.047 0.000 3.133 321 T HA 0.395 4.746 4.350 0.002 0.000 0.368 321 T C -2.073 172.676 174.700 0.081 0.000 1.190 321 T CA -1.364 60.781 62.100 0.075 0.000 1.282 321 T CB 0.969 69.907 68.868 0.117 0.000 1.042 321 T HN 0.391 nan 8.240 nan 0.000 0.536 322 P HA -0.108 nan 4.420 nan 0.000 0.217 322 P C 0.957 178.288 177.300 0.052 0.000 1.148 322 P CA 1.101 64.219 63.100 0.030 0.000 0.828 322 P CB 0.162 31.870 31.700 0.013 0.000 0.783 323 D N -2.260 118.185 120.400 0.074 0.000 2.263 323 D HA -0.141 4.500 4.640 0.002 0.000 0.208 323 D C 0.516 176.912 176.300 0.161 0.000 0.971 323 D CA 0.853 54.901 54.000 0.079 0.000 0.867 323 D CB -0.585 40.251 40.800 0.059 0.000 0.929 323 D HN 0.228 nan 8.370 nan 0.000 0.492 324 Y N 2.219 122.549 120.300 0.051 0.000 2.676 324 Y HA 0.197 4.748 4.550 0.002 0.000 0.338 324 Y C 1.042 176.987 175.900 0.075 0.000 1.057 324 Y CA -1.201 56.969 58.100 0.117 0.000 1.314 324 Y CB -0.275 38.266 38.460 0.136 0.000 1.164 324 Y HN -0.260 nan 8.280 nan 0.000 0.509 325 K N 1.463 121.939 120.400 0.127 0.000 2.077 325 K HA -0.205 4.116 4.320 0.002 0.000 0.213 325 K C 1.569 178.086 176.600 -0.138 0.000 1.051 325 K CA 2.464 58.734 56.287 -0.028 0.000 0.929 325 K CB -0.115 32.366 32.500 -0.032 0.000 0.715 325 K HN 0.552 nan 8.250 nan 0.000 0.451 326 T N 0.745 115.157 114.554 -0.236 0.000 2.929 326 T HA -0.137 4.214 4.350 0.002 0.000 0.271 326 T C 2.022 176.507 174.700 -0.359 0.000 1.085 326 T CA 1.515 63.451 62.100 -0.273 0.000 1.125 326 T CB -0.295 68.448 68.868 -0.208 0.000 0.874 326 T HN 0.406 nan 8.240 nan 0.000 0.494 327 S N 1.278 116.661 115.700 -0.528 0.000 2.447 327 S HA -0.002 4.469 4.470 0.002 0.000 0.233 327 S C 1.979 176.489 174.600 -0.150 0.000 1.006 327 S CA 0.290 58.297 58.200 -0.321 0.000 0.957 327 S CB -0.787 62.254 63.200 -0.264 0.000 0.773 327 S HN 0.517 nan 8.310 nan 0.000 0.507 328 I N 2.226 122.721 120.570 -0.126 0.000 2.091 328 I HA -0.218 3.953 4.170 0.002 0.000 0.239 328 I C 2.925 179.008 176.117 -0.057 0.000 1.061 328 I CA 1.701 62.960 61.300 -0.069 0.000 1.317 328 I CB -0.576 37.392 38.000 -0.054 0.000 1.031 328 I HN 0.483 nan 8.210 nan 0.000 0.401 329 A N 0.005 122.787 122.820 -0.063 0.000 2.218 329 A HA 0.079 4.400 4.320 0.002 0.000 0.209 329 A C 1.734 179.291 177.584 -0.045 0.000 1.168 329 A CA 0.338 52.347 52.037 -0.047 0.000 0.804 329 A CB -0.222 18.754 19.000 -0.040 0.000 0.834 329 A HN 0.350 nan 8.150 nan 0.000 0.482 330 R N 0.591 121.054 120.500 -0.061 0.000 2.700 330 R HA 0.183 4.524 4.340 0.002 0.000 0.377 330 R C -0.684 175.594 176.300 -0.037 0.000 1.130 330 R CA 0.323 56.394 56.100 -0.049 0.000 1.055 330 R CB 0.458 30.722 30.300 -0.060 0.000 1.387 330 R HN 0.441 nan 8.270 nan 0.000 0.580 331 S N -0.137 115.544 115.700 -0.030 0.000 2.532 331 S HA 0.561 5.032 4.470 0.002 0.000 0.299 331 S C -2.547 172.048 174.600 -0.008 0.000 1.105 331 S CA -1.776 56.414 58.200 -0.016 0.000 1.018 331 S CB 2.114 65.305 63.200 -0.015 0.000 1.021 331 S HN -0.111 nan 8.310 nan 0.000 0.483 332 P HA 0.316 nan 4.420 nan 0.000 0.269 332 P C 0.407 177.708 177.300 0.002 0.000 1.209 332 P CA -0.558 62.542 63.100 0.000 0.000 0.776 332 P CB 0.508 32.210 31.700 0.004 0.000 0.876 333 R N 0.199 120.700 120.500 0.001 0.000 2.254 333 R HA 0.127 4.468 4.340 0.002 0.000 0.193 333 R C 0.468 176.771 176.300 0.005 0.000 0.929 333 R CA 0.368 56.470 56.100 0.003 0.000 1.038 333 R CB 0.231 30.531 30.300 0.000 0.000 1.009 333 R HN 0.574 nan 8.270 nan 0.000 0.512 334 Q N 0.498 120.301 119.800 0.005 0.000 2.260 334 Q HA 0.409 4.750 4.340 0.002 0.000 0.242 334 Q C -0.280 175.725 176.000 0.009 0.000 0.932 334 Q CA -0.268 55.539 55.803 0.007 0.000 0.891 334 Q CB 1.355 30.096 28.738 0.006 0.000 1.222 334 Q HN 0.067 nan 8.270 nan 0.000 0.453 335 A N 1.955 124.782 122.820 0.011 0.000 2.425 335 A HA 0.309 4.630 4.320 0.002 0.000 0.242 335 A C 0.064 177.656 177.584 0.014 0.000 1.077 335 A CA -0.380 51.665 52.037 0.014 0.000 0.781 335 A CB 0.101 19.110 19.000 0.015 0.000 1.020 335 A HN 0.676 nan 8.150 nan 0.000 0.494 336 L N 1.532 122.765 121.223 0.016 0.000 2.426 336 L HA 0.201 4.542 4.340 0.002 0.000 0.271 336 L C -0.227 176.653 176.870 0.015 0.000 1.169 336 L CA -0.407 54.442 54.840 0.015 0.000 0.836 336 L CB 0.748 42.817 42.059 0.016 0.000 1.112 336 L HN 0.403 nan 8.230 nan 0.000 0.465 337 V N 2.374 122.296 119.914 0.014 0.000 2.383 337 V HA 0.142 4.263 4.120 0.002 0.000 0.275 337 V C 0.343 176.447 176.094 0.017 0.000 1.036 337 V CA -0.328 61.981 62.300 0.015 0.000 0.889 337 V CB 1.375 33.205 31.823 0.013 0.000 0.985 337 V HN 0.786 nan 8.190 nan 0.000 0.459 338 S N 6.555 122.267 115.700 0.020 0.000 2.528 338 S HA 0.626 5.097 4.470 0.002 0.000 0.277 338 S C -0.131 174.483 174.600 0.023 0.000 1.297 338 S CA -0.297 57.917 58.200 0.023 0.000 1.052 338 S CB 0.385 63.600 63.200 0.026 0.000 0.917 338 S HN 0.672 nan 8.310 nan 0.000 0.492 339 I N 0.384 120.969 120.570 0.025 0.000 2.730 339 I HA 0.681 4.852 4.170 0.002 0.000 0.298 339 I C -2.602 173.534 176.117 0.032 0.000 1.089 339 I CA -2.715 58.600 61.300 0.025 0.000 1.041 339 I CB 1.321 39.334 38.000 0.022 0.000 1.235 339 I HN 0.318 nan 8.210 nan 0.000 0.423 340 P HA 0.217 nan 4.420 nan 0.000 0.272 340 P C -1.092 176.234 177.300 0.042 0.000 1.223 340 P CA -0.173 62.950 63.100 0.038 0.000 0.784 340 P CB 0.570 32.290 31.700 0.034 0.000 0.923 341 Q N 0.512 120.344 119.800 0.053 0.000 2.352 341 Q HA 0.401 4.742 4.340 0.002 0.000 0.260 341 Q C 0.343 176.375 176.000 0.053 0.000 0.976 341 Q CA 0.092 55.935 55.803 0.065 0.000 0.881 341 Q CB 0.645 29.443 28.738 0.099 0.000 1.235 341 Q HN 0.652 nan 8.270 nan 0.000 0.419 342 S N 0.952 116.683 115.700 0.052 0.000 2.685 342 S HA 0.363 4.834 4.470 0.002 0.000 0.282 342 S C 0.553 175.181 174.600 0.047 0.000 1.159 342 S CA -0.918 57.307 58.200 0.041 0.000 0.833 342 S CB 0.568 63.786 63.200 0.030 0.000 1.151 342 S HN 0.763 nan 8.310 nan 0.000 0.485 343 I N 1.412 122.004 120.570 0.036 0.000 2.315 343 I HA -0.190 3.981 4.170 0.002 0.000 0.251 343 I C 2.081 178.217 176.117 0.032 0.000 1.125 343 I CA 1.655 62.976 61.300 0.036 0.000 1.392 343 I CB -0.344 37.670 38.000 0.024 0.000 1.065 343 I HN 0.771 nan 8.210 nan 0.000 0.424 344 S N 0.464 116.179 115.700 0.025 0.000 2.383 344 S HA -0.201 4.270 4.470 0.002 0.000 0.229 344 S C 1.605 176.214 174.600 0.014 0.000 1.030 344 S CA 1.707 59.916 58.200 0.016 0.000 1.002 344 S CB -0.160 63.048 63.200 0.014 0.000 0.829 344 S HN 0.528 nan 8.310 nan 0.000 0.467 345 E N 0.047 120.262 120.200 0.025 0.000 2.364 345 E HA 0.049 4.400 4.350 0.002 0.000 0.196 345 E C 1.990 178.599 176.600 0.016 0.000 0.990 345 E CA 0.838 57.246 56.400 0.013 0.000 0.886 345 E CB -0.181 29.532 29.700 0.022 0.000 0.866 345 E HN 0.603 nan 8.360 nan 0.000 0.493 346 T N -1.864 112.742 114.554 0.085 0.000 3.107 346 T HA 0.075 4.426 4.350 0.002 0.000 0.249 346 T C 0.892 175.692 174.700 0.167 0.000 1.096 346 T CA 0.312 62.537 62.100 0.207 0.000 1.012 346 T CB -0.335 68.703 68.868 0.283 0.000 0.977 346 T HN 0.129 nan 8.240 nan 0.000 0.527 347 T N -1.882 112.710 114.554 0.063 0.000 2.940 347 T HA 0.806 5.157 4.350 0.002 0.000 0.288 347 T C 0.040 174.733 174.700 -0.012 0.000 1.045 347 T CA -0.417 61.704 62.100 0.035 0.000 1.018 347 T CB 1.887 70.770 68.868 0.024 0.000 1.151 347 T HN 0.585 nan 8.240 nan 0.000 0.529 348 G N 0.417 109.203 108.800 -0.024 0.000 2.451 348 G HA2 0.605 4.567 3.960 0.002 0.000 0.292 348 G HA3 0.605 4.567 3.960 0.002 0.000 0.292 348 G C -3.147 171.694 174.900 -0.098 0.000 1.427 348 G CA -1.068 44.003 45.100 -0.047 0.000 0.792 348 G HN 0.804 nan 8.290 nan 0.000 0.498 349 P HA 0.244 nan 4.420 nan 0.000 0.271 349 P C -1.046 175.955 177.300 -0.499 0.000 1.218 349 P CA -0.413 62.445 63.100 -0.403 0.000 0.780 349 P CB 1.116 32.449 31.700 -0.612 0.000 0.901 350 N N 1.932 120.333 118.700 -0.498 0.000 2.446 350 N HA 0.169 4.910 4.740 0.002 0.000 0.265 350 N C -0.482 174.752 175.510 -0.460 0.000 0.975 350 N CA -0.481 52.366 53.050 -0.338 0.000 0.928 350 N CB 0.341 38.728 38.487 -0.167 0.000 1.160 350 N HN 0.140 nan 8.380 nan 0.000 0.495 351 F N 1.432 121.398 119.950 0.028 0.000 2.692 351 F HA 0.199 4.727 4.527 0.002 0.000 0.303 351 F C 2.154 177.997 175.800 0.072 0.000 1.114 351 F CA -0.204 57.832 58.000 0.060 0.000 1.361 351 F CB 0.073 39.148 39.000 0.125 0.000 1.063 351 F HN 0.433 nan 8.300 nan 0.000 0.550 352 S N -0.598 115.114 115.700 0.020 0.000 2.407 352 S HA -0.258 4.213 4.470 0.002 0.000 0.235 352 S C 1.300 175.844 174.600 -0.093 0.000 1.036 352 S CA 1.631 59.771 58.200 -0.099 0.000 1.013 352 S CB -0.545 62.433 63.200 -0.370 0.000 0.820 352 S HN 0.594 nan 8.310 nan 0.000 0.476 353 H N -0.812 118.347 119.070 0.148 0.000 2.517 353 H HA 0.357 4.914 4.556 0.002 0.000 0.282 353 H C -0.058 175.316 175.328 0.077 0.000 1.023 353 H CA -0.645 55.465 56.048 0.104 0.000 1.169 353 H CB 0.165 29.958 29.762 0.052 0.000 1.454 353 H HN 0.159 nan 8.280 nan 0.000 0.556 354 L N 1.402 122.708 121.223 0.139 0.000 2.397 354 L HA 0.280 4.621 4.340 0.002 0.000 0.271 354 L C 0.910 177.678 176.870 -0.170 0.000 1.148 354 L CA -0.125 54.652 54.840 -0.104 0.000 0.825 354 L CB 0.771 42.653 42.059 -0.294 0.000 1.117 354 L HN 0.162 nan 8.230 nan 0.000 0.456 355 G N 4.805 113.517 108.800 -0.145 0.000 2.621 355 G HA2 0.269 4.230 3.960 0.002 0.000 0.306 355 G HA3 0.269 4.230 3.960 0.002 0.000 0.306 355 G C -0.605 174.237 174.900 -0.096 0.000 0.893 355 G CA -0.363 44.711 45.100 -0.045 0.000 1.486 355 G HN 0.417 nan 8.290 nan 0.000 0.477 356 F N 1.722 121.699 119.950 0.045 0.000 2.427 356 F HA 0.447 4.975 4.527 0.002 0.000 0.352 356 F C 1.306 177.124 175.800 0.030 0.000 1.100 356 F CA -0.411 57.614 58.000 0.041 0.000 1.191 356 F CB 1.265 40.289 39.000 0.040 0.000 1.128 356 F HN 0.455 nan 8.300 nan 0.000 0.533 357 G N 0.947 109.871 108.800 0.207 0.000 2.539 357 G HA2 0.387 4.348 3.960 0.002 0.000 0.258 357 G HA3 0.387 4.348 3.960 0.002 0.000 0.258 357 G C 0.780 175.745 174.900 0.109 0.000 1.202 357 G CA -0.208 44.959 45.100 0.112 0.000 0.851 357 G HN 0.909 nan 8.290 nan 0.000 0.556 358 A N 0.122 122.925 122.820 -0.028 0.000 2.019 358 A HA -0.049 4.272 4.320 0.002 0.000 0.219 358 A C 1.501 179.044 177.584 -0.068 0.000 1.164 358 A CA 1.277 53.242 52.037 -0.119 0.000 0.644 358 A CB -0.299 18.511 19.000 -0.315 0.000 0.805 358 A HN 0.657 nan 8.150 nan 0.000 0.449 359 H N -1.021 118.161 119.070 0.186 0.000 2.486 359 H HA 0.136 4.693 4.556 0.002 0.000 0.284 359 H C 0.264 175.686 175.328 0.157 0.000 1.103 359 H CA -0.080 56.045 56.048 0.128 0.000 1.089 359 H CB 0.007 29.803 29.762 0.056 0.000 1.603 359 H HN 0.391 nan 8.280 nan 0.000 0.557 360 D N 0.568 121.180 120.400 0.353 0.000 2.158 360 D HA -0.167 4.474 4.640 0.002 0.000 0.197 360 D C 1.885 178.417 176.300 0.387 0.000 0.995 360 D CA 1.508 55.712 54.000 0.340 0.000 0.846 360 D CB -0.118 40.904 40.800 0.371 0.000 0.941 360 D HN 0.770 nan 8.370 nan 0.000 0.456 361 H N -2.447 116.777 119.070 0.258 0.000 2.551 361 H HA 0.225 4.782 4.556 0.002 0.000 0.271 361 H C -0.203 175.336 175.328 0.351 0.000 0.984 361 H CA -0.250 56.002 56.048 0.339 0.000 1.164 361 H CB 0.350 30.141 29.762 0.048 0.000 1.437 361 H HN -0.193 nan 8.280 nan 0.000 0.550 362 D N 1.066 121.306 120.400 -0.267 0.000 2.472 362 D HA 0.083 4.724 4.640 0.002 0.000 0.234 362 D C 0.388 176.689 176.300 0.002 0.000 1.088 362 D CA -0.598 53.291 54.000 -0.185 0.000 0.882 362 D CB 1.047 41.666 40.800 -0.302 0.000 1.037 362 D HN 0.198 nan 8.370 nan 0.000 0.520 363 L N 3.371 124.639 121.223 0.075 0.000 2.549 363 L HA -0.025 4.316 4.340 0.002 0.000 0.229 363 L C 1.957 178.913 176.870 0.143 0.000 1.158 363 L CA 0.514 55.405 54.840 0.085 0.000 0.842 363 L CB -0.316 41.807 42.059 0.106 0.000 0.952 363 L HN 0.442 nan 8.230 nan 0.000 0.452 364 L N -1.414 119.869 121.223 0.100 0.000 2.240 364 L HA -0.029 4.312 4.340 0.002 0.000 0.211 364 L C 1.814 178.702 176.870 0.029 0.000 1.106 364 L CA 1.591 56.482 54.840 0.086 0.000 0.793 364 L CB -0.172 41.914 42.059 0.046 0.000 0.927 364 L HN 0.209 nan 8.230 nan 0.000 0.446 365 L N -1.100 120.093 121.223 -0.049 0.000 2.781 365 L HA 0.152 4.493 4.340 0.002 0.000 0.245 365 L C 1.415 178.256 176.870 -0.049 0.000 1.118 365 L CA 0.075 54.833 54.840 -0.137 0.000 0.918 365 L CB -0.200 41.567 42.059 -0.487 0.000 1.246 365 L HN 0.274 nan 8.230 nan 0.000 0.526 366 N N 0.465 119.190 118.700 0.043 0.000 2.521 366 N HA -0.092 4.649 4.740 0.002 0.000 0.188 366 N C 0.157 175.758 175.510 0.152 0.000 1.146 366 N CA 0.485 53.606 53.050 0.118 0.000 0.893 366 N CB 0.064 38.637 38.487 0.142 0.000 0.975 366 N HN 0.231 nan 8.380 nan 0.000 0.451 372 L N 1.875 123.120 121.223 0.037 0.000 2.357 372 L HA 0.602 4.943 4.340 0.002 0.000 0.273 372 L C -1.740 175.160 176.870 0.050 0.000 1.080 372 L CA -2.018 52.847 54.840 0.042 0.000 0.803 372 L CB 0.897 42.968 42.059 0.020 0.000 1.174 372 L HN 0.304 nan 8.230 nan 0.000 0.443 373 P HA 0.258 nan 4.420 nan 0.000 0.272 373 P C -0.536 176.741 177.300 -0.038 0.000 1.223 373 P CA -0.182 62.940 63.100 0.037 0.000 0.784 373 P CB 0.586 32.317 31.700 0.053 0.000 0.923 374 I N 0.850 121.377 120.570 -0.072 0.000 2.440 374 I HA 0.621 4.792 4.170 0.002 0.000 0.294 374 I C 1.045 177.077 176.117 -0.142 0.000 0.995 374 I CA 0.727 61.978 61.300 -0.082 0.000 1.306 374 I CB 0.733 38.697 38.000 -0.060 0.000 1.407 374 I HN 0.636 nan 8.210 nan 0.000 0.501 375 G N 4.068 112.795 108.800 -0.122 0.000 2.347 375 G HA2 -0.032 3.929 3.960 0.002 0.000 0.477 375 G HA3 -0.032 3.929 3.960 0.002 0.000 0.477 375 G C -1.256 173.573 174.900 -0.119 0.000 1.349 375 G CA -1.048 43.961 45.100 -0.152 0.000 1.000 375 G HN 0.561 nan 8.290 nan 0.000 0.605 376 E N 0.902 121.028 120.200 -0.125 0.000 2.159 376 E HA 0.253 4.604 4.350 0.002 0.000 0.272 376 E C 0.564 177.127 176.600 -0.061 0.000 1.138 376 E CA -0.012 56.338 56.400 -0.084 0.000 0.915 376 E CB 0.480 30.125 29.700 -0.091 0.000 1.028 376 E HN 0.391 nan 8.360 nan 0.000 0.423 377 R N 3.455 123.940 120.500 -0.026 0.000 2.449 377 R HA 0.255 4.597 4.340 0.002 0.000 0.296 377 R C 0.326 176.657 176.300 0.051 0.000 1.047 377 R CA 0.222 56.327 56.100 0.008 0.000 1.018 377 R CB 0.005 30.313 30.300 0.013 0.000 0.962 377 R HN 0.561 nan 8.270 nan 0.000 0.428 378 I N -0.658 119.964 120.570 0.088 0.000 2.894 378 I HA 0.520 4.691 4.170 0.002 0.000 0.302 378 I C -0.925 175.306 176.117 0.190 0.000 1.188 378 I CA -1.265 60.132 61.300 0.162 0.000 1.014 378 I CB 2.088 40.235 38.000 0.246 0.000 1.242 378 I HN 0.401 nan 8.210 nan 0.000 0.430 379 I N 4.390 125.089 120.570 0.216 0.000 2.377 379 I HA 0.478 4.649 4.170 0.002 0.000 0.293 379 I C -0.714 175.587 176.117 0.307 0.000 0.987 379 I CA -0.975 60.459 61.300 0.224 0.000 1.185 379 I CB 2.042 40.133 38.000 0.152 0.000 1.341 379 I HN 0.322 nan 8.210 nan 0.000 0.455 380 V N 6.076 126.212 119.914 0.370 0.000 2.378 380 V HA 0.812 4.933 4.120 0.002 0.000 0.288 380 V C -0.033 176.309 176.094 0.414 0.000 1.016 380 V CA -0.290 62.282 62.300 0.454 0.000 0.840 380 V CB 1.192 33.339 31.823 0.540 0.000 0.994 380 V HN 0.851 nan 8.190 nan 0.000 0.431 381 A N 3.588 126.527 122.820 0.197 0.000 2.569 381 A HA 1.087 5.409 4.320 0.002 0.000 0.290 381 A C -0.056 177.326 177.584 -0.337 0.000 1.136 381 A CA -0.095 51.824 52.037 -0.196 0.000 0.710 381 A CB 2.227 21.179 19.000 -0.080 0.000 1.303 381 A HN 1.545 nan 8.150 nan 0.000 0.413 382 G N -0.555 107.827 108.800 -0.696 0.000 2.325 382 G HA2 0.523 4.484 3.960 0.002 0.000 0.295 382 G HA3 0.523 4.484 3.960 0.002 0.000 0.295 382 G C -1.539 173.253 174.900 -0.179 0.000 1.274 382 G CA -0.505 44.445 45.100 -0.250 0.000 0.857 382 G HN 0.859 nan 8.290 nan 0.000 0.499 383 R N -0.822 119.646 120.500 -0.052 0.000 2.686 383 R HA 0.682 5.023 4.340 0.002 0.000 0.286 383 R C -1.294 174.977 176.300 -0.049 0.000 0.969 383 R CA -0.601 55.380 56.100 -0.198 0.000 0.898 383 R CB 2.275 32.313 30.300 -0.437 0.000 1.183 383 R HN 0.431 nan 8.270 nan 0.000 0.456 384 V N 5.434 125.328 119.914 -0.032 0.000 2.328 384 V HA 0.364 4.485 4.120 0.002 0.000 0.278 384 V C 0.049 176.115 176.094 -0.046 0.000 1.021 384 V CA -0.544 61.753 62.300 -0.006 0.000 0.838 384 V CB 1.016 32.872 31.823 0.055 0.000 0.999 384 V HN 0.589 nan 8.190 nan 0.000 0.447 385 V N 1.536 121.423 119.914 -0.044 0.000 3.113 385 V HA 0.844 4.965 4.120 0.002 0.000 0.316 385 V C -0.408 175.690 176.094 0.007 0.000 1.125 385 V CA -0.839 61.445 62.300 -0.026 0.000 1.026 385 V CB 2.189 33.987 31.823 -0.042 0.000 1.080 385 V HN 0.759 nan 8.190 nan 0.000 0.444 386 D N 0.536 120.959 120.400 0.038 0.000 2.506 386 D HA 0.243 4.884 4.640 0.002 0.000 0.272 386 D C 0.757 177.059 176.300 0.003 0.000 1.214 386 D CA -0.360 53.677 54.000 0.061 0.000 1.067 386 D CB 0.961 41.845 40.800 0.139 0.000 1.117 386 D HN 0.609 nan 8.370 nan 0.000 0.578 387 Q N -1.436 118.323 119.800 -0.067 0.000 2.364 387 Q HA -0.116 4.225 4.340 0.002 0.000 0.207 387 Q C 0.838 176.682 176.000 -0.260 0.000 0.970 387 Q CA 1.026 56.702 55.803 -0.211 0.000 0.888 387 Q CB -0.231 28.315 28.738 -0.319 0.000 0.951 387 Q HN 0.525 nan 8.270 nan 0.000 0.469 388 Y N -1.032 119.258 120.300 -0.017 0.000 2.490 388 Y HA 0.184 4.736 4.550 0.002 0.000 0.281 388 Y C 1.534 177.421 175.900 -0.021 0.000 1.174 388 Y CA 0.478 58.565 58.100 -0.022 0.000 1.295 388 Y CB 0.510 38.956 38.460 -0.022 0.000 1.062 388 Y HN 0.160 nan 8.280 nan 0.000 0.522 389 G N 0.664 109.515 108.800 0.086 0.000 2.141 389 G HA2 -0.317 3.644 3.960 0.002 0.000 0.242 389 G HA3 -0.317 3.644 3.960 0.002 0.000 0.242 389 G C 0.249 175.173 174.900 0.040 0.000 0.982 389 G CA 0.057 45.181 45.100 0.041 0.000 0.662 389 G HN 0.350 nan 8.290 nan 0.000 0.527 390 K N 1.174 121.614 120.400 0.067 0.000 2.297 390 K HA 0.493 4.814 4.320 0.002 0.000 0.286 390 K C -2.241 174.373 176.600 0.023 0.000 1.053 390 K CA -1.890 54.424 56.287 0.044 0.000 0.940 390 K CB 1.130 33.669 32.500 0.064 0.000 1.019 390 K HN 0.037 nan 8.250 nan 0.000 0.475 391 P HA -0.027 nan 4.420 nan 0.000 0.269 391 P C -1.029 176.272 177.300 0.001 0.000 1.215 391 P CA -0.402 62.677 63.100 -0.035 0.000 0.780 391 P CB 0.688 32.354 31.700 -0.056 0.000 0.898 392 V N 4.192 124.106 119.914 0.001 0.000 2.266 392 V HA 0.263 4.384 4.120 0.002 0.000 0.271 392 V C -1.926 174.187 176.094 0.032 0.000 1.032 392 V CA -1.705 60.617 62.300 0.036 0.000 0.806 392 V CB 0.860 32.716 31.823 0.054 0.000 1.052 392 V HN 0.575 nan 8.190 nan 0.000 0.449 393 P HA 0.236 nan 4.420 nan 0.000 0.276 393 P C -0.097 177.229 177.300 0.043 0.000 1.244 393 P CA -0.242 62.877 63.100 0.032 0.000 0.801 393 P CB 0.442 32.158 31.700 0.026 0.000 1.006 394 N N -2.339 116.385 118.700 0.040 0.000 2.714 394 N HA -0.148 4.593 4.740 0.002 0.000 0.252 394 N C -0.371 175.194 175.510 0.092 0.000 1.014 394 N CA 0.763 53.841 53.050 0.047 0.000 0.735 394 N CB -1.521 36.982 38.487 0.027 0.000 0.924 394 N HN 0.444 nan 8.380 nan 0.000 0.540 395 T N 0.269 114.885 114.554 0.104 0.000 2.918 395 T HA 0.568 4.919 4.350 0.002 0.000 0.286 395 T C -0.518 174.288 174.700 0.176 0.000 1.026 395 T CA -0.730 61.462 62.100 0.154 0.000 1.031 395 T CB 1.232 70.174 68.868 0.123 0.000 1.046 395 T HN 0.224 nan 8.240 nan 0.000 0.479 396 L N 5.005 126.372 121.223 0.240 0.000 2.290 396 L HA 0.627 4.968 4.340 0.002 0.000 0.284 396 L C -1.051 175.903 176.870 0.139 0.000 1.078 396 L CA -0.014 54.937 54.840 0.185 0.000 0.815 396 L CB 0.661 42.772 42.059 0.086 0.000 1.162 396 L HN 0.357 nan 8.230 nan 0.000 0.435 397 V N 5.174 125.178 119.914 0.149 0.000 2.409 397 V HA 0.525 4.646 4.120 0.002 0.000 0.291 397 V C -0.323 175.899 176.094 0.214 0.000 1.020 397 V CA -0.646 61.754 62.300 0.167 0.000 0.848 397 V CB 1.448 33.345 31.823 0.124 0.000 0.990 397 V HN 0.801 nan 8.190 nan 0.000 0.430 398 E N 4.706 124.976 120.200 0.117 0.000 2.256 398 E HA 0.838 5.189 4.350 0.002 0.000 0.267 398 E C -0.819 175.716 176.600 -0.109 0.000 0.892 398 E CA -0.831 55.609 56.400 0.067 0.000 0.775 398 E CB 2.493 32.247 29.700 0.091 0.000 1.207 398 E HN 0.750 nan 8.360 nan 0.000 0.420 399 M N 0.309 119.759 119.600 -0.250 0.000 2.575 399 M HA 0.772 5.253 4.480 0.002 0.000 0.284 399 M C -1.878 174.402 176.300 -0.034 0.000 1.253 399 M CA -0.716 54.291 55.300 -0.488 0.000 0.861 399 M CB 1.401 33.192 32.600 -1.349 0.000 1.733 399 M HN 0.587 nan 8.290 nan 0.000 0.462 400 W N 0.713 121.867 121.300 -0.242 0.000 3.296 400 W HA 0.824 5.485 4.660 0.003 0.000 0.314 400 W C -1.900 174.636 176.519 0.027 0.000 1.238 400 W CA -0.387 56.894 57.345 -0.108 0.000 1.193 400 W CB 0.827 30.245 29.460 -0.070 0.000 1.383 400 W HN 1.202 nan 8.180 nan 0.000 0.545 401 Q N 1.895 121.732 119.800 0.062 0.000 2.782 401 Q HA 0.779 5.120 4.340 0.002 0.000 0.308 401 Q C -1.327 174.435 176.000 -0.395 0.000 0.883 401 Q CA -1.133 54.595 55.803 -0.125 0.000 0.755 401 Q CB 1.387 30.038 28.738 -0.145 0.000 1.454 401 Q HN 0.980 nan 8.270 nan 0.000 0.452 402 A N 0.969 123.297 122.820 -0.820 0.000 2.240 402 A HA 0.559 4.880 4.320 0.002 0.000 0.292 402 A C -0.122 177.334 177.584 -0.213 0.000 1.121 402 A CA 0.014 51.541 52.037 -0.849 0.000 0.851 402 A CB -0.030 18.442 19.000 -0.879 0.000 1.167 402 A HN 0.833 nan 8.150 nan 0.000 0.503 403 N N -0.906 117.698 118.700 -0.161 0.000 2.374 403 N HA 0.388 5.129 4.740 0.002 0.000 0.284 403 N C 0.870 176.188 175.510 -0.319 0.000 1.280 403 N CA 0.258 53.125 53.050 -0.305 0.000 0.963 403 N CB -0.045 38.354 38.487 -0.147 0.000 1.141 403 N HN 0.598 nan 8.380 nan 0.000 0.565 404 A N -1.519 121.092 122.820 -0.349 0.000 2.019 404 A HA 0.086 4.407 4.320 0.002 0.000 0.219 404 A C 1.760 179.277 177.584 -0.112 0.000 1.164 404 A CA 1.539 53.431 52.037 -0.241 0.000 0.644 404 A CB -1.376 17.486 19.000 -0.230 0.000 0.805 404 A HN 0.808 nan 8.150 nan 0.000 0.449 405 G N -2.279 106.488 108.800 -0.055 0.000 3.088 405 G HA2 0.392 4.354 3.960 0.002 0.000 0.217 405 G HA3 0.392 4.354 3.960 0.002 0.000 0.217 405 G C 1.028 176.048 174.900 0.200 0.000 1.159 405 G CA 0.432 45.567 45.100 0.057 0.000 0.760 405 G HN 1.565 nan 8.290 nan 0.000 0.550 406 G N -0.298 108.559 108.800 0.096 0.000 2.136 406 G HA2 -0.252 3.709 3.960 0.002 0.000 0.242 406 G HA3 -0.252 3.709 3.960 0.002 0.000 0.242 406 G C 0.313 175.287 174.900 0.124 0.000 0.989 406 G CA 0.247 45.432 45.100 0.141 0.000 0.682 406 G HN 0.711 nan 8.290 nan 0.000 0.522 407 R N -0.187 120.360 120.500 0.080 0.000 2.312 407 R HA 0.684 5.025 4.340 0.002 0.000 0.311 407 R C -0.530 175.761 176.300 -0.014 0.000 1.004 407 R CA -0.837 55.329 56.100 0.111 0.000 0.902 407 R CB 0.268 30.628 30.300 0.099 0.000 1.073 407 R HN 0.150 nan 8.270 nan 0.000 0.457 408 Y N 2.227 122.527 120.300 -0.001 0.000 2.334 408 Y HA 0.370 4.921 4.550 0.002 0.000 0.328 408 Y C 0.752 176.673 175.900 0.035 0.000 1.130 408 Y CA -0.504 57.603 58.100 0.011 0.000 1.163 408 Y CB 1.433 39.885 38.460 -0.013 0.000 1.207 408 Y HN 0.421 nan 8.280 nan 0.000 0.471 409 R N 3.705 124.300 120.500 0.159 0.000 3.701 409 R HA 0.109 4.450 4.340 0.002 0.000 0.210 409 R C -1.269 175.104 176.300 0.120 0.000 1.598 409 R CA 0.140 56.275 56.100 0.057 0.000 1.427 409 R CB -0.592 29.632 30.300 -0.127 0.000 1.339 409 R HN 0.654 nan 8.270 nan 0.000 0.720 410 H N 1.417 120.520 119.070 0.054 0.000 3.026 410 H HA 0.119 4.677 4.556 0.002 0.000 0.352 410 H C -0.099 175.243 175.328 0.024 0.000 1.090 410 H CA -0.602 55.461 56.048 0.024 0.000 1.268 410 H CB 1.503 31.269 29.762 0.005 0.000 1.816 410 H HN 0.246 nan 8.280 nan 0.000 0.518 411 K N 2.317 122.727 120.400 0.016 0.000 2.077 411 K HA -0.203 4.118 4.320 0.002 0.000 0.213 411 K C 1.100 177.836 176.600 0.228 0.000 1.051 411 K CA 2.155 58.492 56.287 0.085 0.000 0.929 411 K CB 0.033 32.508 32.500 -0.042 0.000 0.715 411 K HN 0.595 nan 8.250 nan 0.000 0.451 412 N N 0.670 119.651 118.700 0.468 0.000 2.571 412 N HA -0.098 4.643 4.740 0.002 0.000 0.189 412 N C -0.137 175.434 175.510 0.100 0.000 1.154 412 N CA -0.123 53.047 53.050 0.199 0.000 0.907 412 N CB 0.103 38.647 38.487 0.095 0.000 0.977 412 N HN 0.128 nan 8.380 nan 0.000 0.449 413 D N 0.801 121.285 120.400 0.140 0.000 2.396 413 D HA 0.116 4.757 4.640 0.002 0.000 0.225 413 D C 0.271 176.650 176.300 0.131 0.000 1.121 413 D CA -0.383 53.684 54.000 0.111 0.000 0.853 413 D CB 0.532 41.409 40.800 0.129 0.000 1.043 413 D HN -0.086 nan 8.370 nan 0.000 0.500 414 R N 3.226 123.804 120.500 0.129 0.000 2.468 414 R HA 0.056 4.398 4.340 0.002 0.000 0.280 414 R C -0.006 176.390 176.300 0.161 0.000 0.963 414 R CA -0.624 55.548 56.100 0.119 0.000 1.083 414 R CB -1.091 29.264 30.300 0.091 0.000 1.200 414 R HN 0.439 nan 8.270 nan 0.000 0.541 415 Y N 2.952 123.287 120.300 0.058 0.000 2.702 415 Y HA -0.092 4.459 4.550 0.002 0.000 0.336 415 Y C 1.739 177.675 175.900 0.059 0.000 1.235 415 Y CA -0.526 57.612 58.100 0.063 0.000 1.492 415 Y CB 0.791 39.304 38.460 0.087 0.000 1.308 415 Y HN 0.087 nan 8.280 nan 0.000 0.589 416 L N 3.138 124.166 121.223 -0.326 0.000 2.362 416 L HA 0.185 4.526 4.340 0.002 0.000 0.219 416 L C 0.869 177.477 176.870 -0.438 0.000 1.134 416 L CA 0.793 55.443 54.840 -0.316 0.000 0.807 416 L CB -1.073 40.888 42.059 -0.163 0.000 0.927 416 L HN 0.650 nan 8.230 nan 0.000 0.447 417 A N 2.326 124.658 122.820 -0.814 0.000 2.488 417 A HA 0.450 4.771 4.320 0.002 0.000 0.249 417 A C -2.058 175.421 177.584 -0.175 0.000 1.083 417 A CA -1.084 50.703 52.037 -0.416 0.000 0.768 417 A CB -0.550 18.257 19.000 -0.321 0.000 1.017 417 A HN 0.244 nan 8.150 nan 0.000 0.496 418 P HA 0.259 nan 4.420 nan 0.000 0.272 418 P C -0.383 176.909 177.300 -0.015 0.000 1.230 418 P CA -0.180 62.893 63.100 -0.044 0.000 0.788 418 P CB 0.540 32.221 31.700 -0.032 0.000 0.949 419 L N 1.101 122.329 121.223 0.009 0.000 2.453 419 L HA 0.256 4.597 4.340 0.002 0.000 0.261 419 L C 0.998 177.887 176.870 0.033 0.000 1.179 419 L CA -0.065 54.791 54.840 0.027 0.000 0.813 419 L CB 0.158 42.239 42.059 0.037 0.000 1.110 419 L HN 0.361 nan 8.230 nan 0.000 0.466 420 D N 2.326 122.757 120.400 0.052 0.000 2.349 420 D HA 0.203 4.844 4.640 0.002 0.000 0.232 420 D C -1.721 174.657 176.300 0.131 0.000 1.071 420 D CA -2.098 51.946 54.000 0.073 0.000 0.832 420 D CB 1.857 42.694 40.800 0.063 0.000 1.086 420 D HN 0.167 nan 8.370 nan 0.000 0.504 421 P HA -0.105 nan 4.420 nan 0.000 0.221 421 P C -0.035 177.455 177.300 0.317 0.000 1.145 421 P CA 0.956 64.177 63.100 0.202 0.000 0.795 421 P CB 0.305 32.079 31.700 0.123 0.000 0.775 422 N N -1.911 116.955 118.700 0.277 0.000 2.273 422 N HA 0.183 4.924 4.740 0.002 0.000 0.231 422 N C -0.712 175.045 175.510 0.411 0.000 1.134 422 N CA -0.293 52.957 53.050 0.334 0.000 0.856 422 N CB 0.023 38.621 38.487 0.186 0.000 1.068 422 N HN 0.053 nan 8.380 nan 0.000 0.510 423 F N -0.514 119.484 119.950 0.080 0.000 2.539 423 F HA 0.575 5.103 4.527 0.002 0.000 0.318 423 F C 0.879 176.270 175.800 -0.681 0.000 1.135 423 F CA -0.928 56.974 58.000 -0.164 0.000 0.915 423 F CB 1.479 40.401 39.000 -0.129 0.000 1.176 423 F HN -0.072 nan 8.300 nan 0.000 0.440 424 G N 1.821 109.830 108.800 -1.319 0.000 2.645 424 G HA2 0.362 4.323 3.960 0.002 0.000 0.207 424 G HA3 0.362 4.323 3.960 0.002 0.000 0.207 424 G C 0.978 175.274 174.900 -1.006 0.000 1.145 424 G CA 0.264 44.574 45.100 -1.317 0.000 0.831 424 G HN 1.730 nan 8.290 nan 0.000 0.563 425 G N -1.120 106.887 108.800 -1.321 0.000 2.140 425 G HA2 -0.083 3.878 3.960 0.002 0.000 0.211 425 G HA3 -0.083 3.878 3.960 0.002 0.000 0.211 425 G C -0.175 174.547 174.900 -0.296 0.000 1.013 425 G CA 0.082 44.691 45.100 -0.817 0.000 0.705 425 G HN 0.986 nan 8.290 nan 0.000 0.508 426 V N -0.451 119.313 119.914 -0.250 0.000 2.656 426 V HA 0.967 5.088 4.120 0.002 0.000 0.307 426 V C 0.609 176.669 176.094 -0.056 0.000 1.051 426 V CA -0.003 62.246 62.300 -0.086 0.000 0.893 426 V CB 1.925 33.716 31.823 -0.055 0.000 0.999 426 V HN 1.197 nan 8.190 nan 0.000 0.426 427 G N 3.422 112.191 108.800 -0.052 0.000 2.704 427 G HA2 0.828 4.789 3.960 0.002 0.000 0.293 427 G HA3 0.828 4.789 3.960 0.002 0.000 0.293 427 G C -1.405 173.581 174.900 0.145 0.000 1.421 427 G CA -0.954 44.173 45.100 0.045 0.000 0.870 427 G HN 0.897 nan 8.290 nan 0.000 0.492 428 R N -1.374 119.407 120.500 0.468 0.000 2.643 428 R HA 0.793 5.134 4.340 0.002 0.000 0.269 428 R C -1.579 175.008 176.300 0.478 0.000 1.037 428 R CA -0.866 55.523 56.100 0.482 0.000 0.894 428 R CB 1.487 31.995 30.300 0.347 0.000 1.238 428 R HN 0.936 nan 8.270 nan 0.000 0.459 429 C N 2.701 122.166 119.300 0.274 0.000 2.985 429 C HA 0.619 5.080 4.460 0.002 0.000 0.332 429 C C -1.485 173.413 174.990 -0.153 0.000 1.164 429 C CA -0.732 58.203 59.018 -0.138 0.000 1.347 429 C CB 1.704 29.181 27.740 -0.438 0.000 1.764 429 C HN 0.915 nan 8.230 nan 0.000 0.489 430 L N 4.788 125.767 121.223 -0.407 0.000 2.289 430 L HA 0.652 4.993 4.340 0.002 0.000 0.285 430 L C 0.986 177.783 176.870 -0.121 0.000 1.049 430 L CA 0.595 55.299 54.840 -0.228 0.000 0.804 430 L CB 1.887 43.717 42.059 -0.382 0.000 1.195 430 L HN 0.950 nan 8.230 nan 0.000 0.428 431 T N 0.226 114.781 114.554 0.002 0.000 2.926 431 T HA 0.300 4.651 4.350 0.002 0.000 0.307 431 T C 0.067 174.778 174.700 0.018 0.000 1.059 431 T CA -0.597 61.532 62.100 0.048 0.000 1.122 431 T CB 0.485 69.407 68.868 0.091 0.000 0.972 431 T HN 0.681 nan 8.240 nan 0.000 0.545 432 D N 1.385 121.812 120.400 0.044 0.000 2.440 432 D HA 0.200 4.841 4.640 0.002 0.000 0.269 432 D C 1.336 177.667 176.300 0.051 0.000 1.249 432 D CA -0.720 53.304 54.000 0.040 0.000 1.055 432 D CB -0.244 40.591 40.800 0.058 0.000 1.104 432 D HN 0.393 nan 8.370 nan 0.000 0.561 433 S N -1.214 114.517 115.700 0.051 0.000 2.419 433 S HA -0.129 4.342 4.470 0.002 0.000 0.235 433 S C 0.823 175.457 174.600 0.058 0.000 1.019 433 S CA 1.066 59.294 58.200 0.047 0.000 0.982 433 S CB -0.286 62.938 63.200 0.040 0.000 0.789 433 S HN 0.484 nan 8.310 nan 0.000 0.490 434 D N -0.091 120.372 120.400 0.106 0.000 2.363 434 D HA 0.246 4.887 4.640 0.002 0.000 0.214 434 D C 1.229 177.465 176.300 -0.107 0.000 1.093 434 D CA 0.443 54.503 54.000 0.101 0.000 0.837 434 D CB 0.534 41.534 40.800 0.334 0.000 0.948 434 D HN 0.467 nan 8.370 nan 0.000 0.507 435 G N 1.149 109.910 108.800 -0.065 0.000 2.143 435 G HA2 -0.298 3.663 3.960 0.002 0.000 0.248 435 G HA3 -0.298 3.663 3.960 0.002 0.000 0.248 435 G C -0.058 174.731 174.900 -0.184 0.000 0.991 435 G CA -0.063 44.962 45.100 -0.126 0.000 0.689 435 G HN 0.295 nan 8.290 nan 0.000 0.522 436 Y N -0.138 120.184 120.300 0.037 0.000 2.301 436 Y HA 0.602 5.153 4.550 0.001 0.000 0.325 436 Y C 0.676 176.598 175.900 0.037 0.000 1.203 436 Y CA -0.206 57.892 58.100 -0.002 0.000 1.255 436 Y CB 0.770 39.193 38.460 -0.062 0.000 1.232 436 Y HN 0.448 nan 8.280 nan 0.000 0.501 437 Y N -1.055 119.328 120.300 0.139 0.000 2.609 437 Y HA 0.839 5.389 4.550 0.002 0.000 0.342 437 Y C -0.954 174.943 175.900 -0.006 0.000 1.058 437 Y CA -1.474 56.621 58.100 -0.008 0.000 1.055 437 Y CB 1.745 40.201 38.460 -0.005 0.000 1.292 437 Y HN 0.504 nan 8.280 nan 0.000 0.476 438 S N 1.094 116.736 115.700 -0.096 0.000 2.537 438 S HA 0.817 5.288 4.470 0.002 0.000 0.271 438 S C -2.009 172.487 174.600 -0.172 0.000 1.148 438 S CA -0.680 57.481 58.200 -0.065 0.000 0.868 438 S CB 1.356 64.543 63.200 -0.021 0.000 1.115 438 S HN 0.656 nan 8.310 nan 0.000 0.461 439 F N 0.665 120.816 119.950 0.335 0.000 2.613 439 F HA 0.709 5.237 4.527 0.001 0.000 0.310 439 F C 0.140 176.056 175.800 0.192 0.000 1.085 439 F CA -0.686 57.478 58.000 0.274 0.000 0.945 439 F CB 2.259 41.415 39.000 0.259 0.000 1.298 439 F HN 0.756 nan 8.300 nan 0.000 0.455 440 R N 1.278 121.977 120.500 0.331 0.000 2.561 440 R HA 0.759 5.100 4.340 0.002 0.000 0.297 440 R C -1.141 175.274 176.300 0.192 0.000 0.969 440 R CA -0.024 56.198 56.100 0.204 0.000 0.879 440 R CB 2.135 32.503 30.300 0.114 0.000 1.178 440 R HN 0.901 nan 8.270 nan 0.000 0.445 441 T N 2.981 117.641 114.554 0.177 0.000 2.649 441 T HA 0.424 4.775 4.350 0.002 0.000 0.305 441 T C -1.342 173.406 174.700 0.081 0.000 1.409 441 T CA -0.626 61.581 62.100 0.178 0.000 1.021 441 T CB 0.700 69.686 68.868 0.197 0.000 1.726 441 T HN 0.577 nan 8.240 nan 0.000 0.475 442 I N 0.019 120.576 120.570 -0.021 0.000 2.562 442 I HA 0.705 4.876 4.170 0.002 0.000 0.301 442 I C -0.265 175.731 176.117 -0.202 0.000 1.003 442 I CA -1.117 60.077 61.300 -0.177 0.000 1.127 442 I CB 1.619 39.401 38.000 -0.364 0.000 1.304 442 I HN 0.536 nan 8.210 nan 0.000 0.446 443 K N 5.675 125.932 120.400 -0.238 0.000 2.379 443 K HA 0.348 4.669 4.320 0.002 0.000 0.284 443 K C -2.298 174.077 176.600 -0.374 0.000 1.044 443 K CA -1.397 54.653 56.287 -0.395 0.000 0.974 443 K CB 0.535 32.730 32.500 -0.507 0.000 0.962 443 K HN 0.444 nan 8.250 nan 0.000 0.474 444 P HA 0.104 nan 4.420 nan 0.000 0.274 444 P C -0.339 176.828 177.300 -0.222 0.000 1.231 444 P CA -0.405 62.532 63.100 -0.272 0.000 0.790 444 P CB 1.064 32.621 31.700 -0.238 0.000 0.951 445 G N 1.633 110.353 108.800 -0.134 0.000 2.462 445 G HA2 0.551 4.512 3.960 0.002 0.000 0.319 445 G HA3 0.551 4.512 3.960 0.002 0.000 0.319 445 G C -2.638 172.318 174.900 0.093 0.000 1.171 445 G CA -1.570 43.514 45.100 -0.027 0.000 0.920 445 G HN 0.309 nan 8.290 nan 0.000 0.499 446 P HA 0.254 nan 4.420 nan 0.000 0.273 446 P C -0.822 176.709 177.300 0.384 0.000 1.250 446 P CA 0.033 63.287 63.100 0.257 0.000 0.793 446 P CB 0.641 32.474 31.700 0.223 0.000 1.011 447 H N -2.295 116.944 119.070 0.282 0.000 3.038 447 H HA 0.552 5.110 4.556 0.002 0.000 0.362 447 H C -3.109 172.121 175.328 -0.163 0.000 1.167 447 H CA -2.297 53.760 56.048 0.015 0.000 1.197 447 H CB 1.096 30.817 29.762 -0.069 0.000 1.840 447 H HN 0.124 nan 8.280 nan 0.000 0.540 448 P HA 0.126 nan 4.420 nan 0.000 0.274 448 P C -0.835 176.291 177.300 -0.289 0.000 1.231 448 P CA -0.112 62.361 63.100 -1.045 0.000 0.790 448 P CB 0.943 31.695 31.700 -1.580 0.000 0.951 449 W N 1.268 122.265 121.300 -0.504 0.000 3.213 449 W HA 0.391 5.052 4.660 0.001 0.000 0.318 449 W C -1.139 175.265 176.519 -0.190 0.000 1.248 449 W CA -1.166 56.032 57.345 -0.244 0.000 1.187 449 W CB 0.524 29.877 29.460 -0.177 0.000 1.403 449 W HN 0.216 nan 8.180 nan 0.000 0.556 450 R N 3.161 123.572 120.500 -0.148 0.000 2.878 450 R HA 0.055 4.396 4.340 0.002 0.000 0.239 450 R C -0.035 175.981 176.300 -0.473 0.000 1.515 450 R CA 0.245 56.180 56.100 -0.274 0.000 1.210 450 R CB -0.080 30.155 30.300 -0.109 0.000 1.209 450 R HN 0.494 nan 8.270 nan 0.000 0.610 451 N N 0.628 118.847 118.700 -0.802 0.000 2.871 451 N HA 0.135 4.876 4.740 0.002 0.000 0.204 451 N C 0.610 175.858 175.510 -0.437 0.000 1.233 451 N CA 0.351 52.928 53.050 -0.789 0.000 1.124 451 N CB 0.136 37.734 38.487 -1.481 0.000 1.414 451 N HN 0.346 nan 8.380 nan 0.000 0.511 452 G N -0.333 108.221 108.800 -0.410 0.000 2.588 452 G HA2 0.296 4.257 3.960 0.002 0.000 0.281 452 G HA3 0.296 4.257 3.960 0.002 0.000 0.281 452 G C -1.793 172.970 174.900 -0.228 0.000 1.236 452 G CA -0.699 44.264 45.100 -0.227 0.000 0.969 452 G HN 0.332 nan 8.290 nan 0.000 0.504 453 P HA -0.019 nan 4.420 nan 0.000 0.226 453 P C 0.533 177.778 177.300 -0.092 0.000 1.153 453 P CA 1.021 64.056 63.100 -0.107 0.000 0.777 453 P CB 0.362 32.027 31.700 -0.057 0.000 0.794 454 N N -0.319 118.339 118.700 -0.069 0.000 2.646 454 N HA 0.077 4.818 4.740 0.002 0.000 0.296 454 N C -1.320 174.232 175.510 0.069 0.000 1.886 454 N CA -0.199 52.874 53.050 0.038 0.000 0.855 454 N CB -0.254 38.315 38.487 0.136 0.000 1.336 454 N HN -0.269 nan 8.380 nan 0.000 0.496 455 D N 0.223 120.522 120.400 -0.169 0.000 2.255 455 D HA 0.342 4.983 4.640 0.002 0.000 0.249 455 D C -0.652 175.581 176.300 -0.112 0.000 1.078 455 D CA 0.357 54.280 54.000 -0.128 0.000 0.896 455 D CB 0.603 41.108 40.800 -0.492 0.000 1.194 455 D HN 0.212 nan 8.370 nan 0.000 0.429 456 W N 1.923 123.305 121.300 0.136 0.000 2.900 456 W HA 0.308 4.970 4.660 0.002 0.000 0.336 456 W C 0.022 176.580 176.519 0.065 0.000 1.064 456 W CA -0.914 56.499 57.345 0.114 0.000 1.237 456 W CB 1.000 30.472 29.460 0.019 0.000 1.391 456 W HN -0.103 nan 8.180 nan 0.000 0.468 457 R N 3.064 123.602 120.500 0.064 0.000 2.442 457 R HA 0.268 4.609 4.340 0.002 0.000 0.291 457 R C -2.185 174.177 176.300 0.104 0.000 1.069 457 R CA -2.430 53.596 56.100 -0.123 0.000 1.022 457 R CB -0.299 29.746 30.300 -0.425 0.000 0.976 457 R HN 0.107 nan 8.270 nan 0.000 0.443 458 P HA -0.007 nan 4.420 nan 0.000 0.269 458 P C -0.608 176.901 177.300 0.347 0.000 1.217 458 P CA -0.177 63.027 63.100 0.173 0.000 0.783 458 P CB 0.447 32.219 31.700 0.120 0.000 0.898 459 A N 2.666 125.650 122.820 0.274 0.000 2.540 459 A HA 0.310 4.631 4.320 0.002 0.000 0.239 459 A C 0.409 178.234 177.584 0.401 0.000 1.061 459 A CA 0.606 52.785 52.037 0.236 0.000 0.758 459 A CB -0.741 18.289 19.000 0.050 0.000 0.991 459 A HN 0.799 nan 8.150 nan 0.000 0.502 460 H N -0.422 118.730 119.070 0.137 0.000 3.014 460 H HA 0.657 5.215 4.556 0.002 0.000 0.337 460 H C -1.881 173.335 175.328 -0.187 0.000 1.320 460 H CA -1.232 54.739 56.048 -0.128 0.000 1.128 460 H CB 0.839 30.355 29.762 -0.409 0.000 1.862 460 H HN 0.461 nan 8.280 nan 0.000 0.536 461 I N 2.088 122.444 120.570 -0.357 0.000 2.498 461 I HA 0.196 4.367 4.170 0.002 0.000 0.290 461 I C -0.149 175.724 176.117 -0.407 0.000 1.032 461 I CA -0.677 60.428 61.300 -0.325 0.000 1.073 461 I CB 1.953 39.861 38.000 -0.154 0.000 1.251 461 I HN 0.447 nan 8.210 nan 0.000 0.426 462 H N 5.683 124.405 119.070 -0.580 0.000 2.610 462 H HA 0.379 4.936 4.556 0.002 0.000 0.336 462 H C -1.211 173.664 175.328 -0.755 0.000 1.087 462 H CA 0.236 55.755 56.048 -0.882 0.000 1.405 462 H CB 1.310 29.827 29.762 -2.075 0.000 1.460 462 H HN 0.281 nan 8.280 nan 0.000 0.538 463 F N 0.126 119.808 119.950 -0.446 0.000 2.565 463 F HA 0.445 4.974 4.527 0.003 0.000 0.313 463 F C 0.520 176.338 175.800 0.031 0.000 1.091 463 F CA -0.633 57.268 58.000 -0.164 0.000 0.915 463 F CB 2.449 41.409 39.000 -0.067 0.000 1.208 463 F HN 0.551 nan 8.300 nan 0.000 0.453 464 G N 3.008 111.989 108.800 0.301 0.000 2.643 464 G HA2 0.726 4.687 3.960 0.002 0.000 0.305 464 G HA3 0.726 4.687 3.960 0.002 0.000 0.305 464 G C -1.834 173.195 174.900 0.214 0.000 1.387 464 G CA -0.557 44.711 45.100 0.279 0.000 0.982 464 G HN 0.428 nan 8.290 nan 0.000 0.501 465 I N 1.435 122.113 120.570 0.180 0.000 2.534 465 I HA 0.242 4.413 4.170 0.002 0.000 0.288 465 I C 1.204 177.398 176.117 0.128 0.000 1.077 465 I CA -0.628 60.761 61.300 0.149 0.000 1.051 465 I CB 2.329 40.410 38.000 0.136 0.000 1.234 465 I HN 0.580 nan 8.210 nan 0.000 0.425 466 S N 4.065 119.851 115.700 0.143 0.000 2.335 466 S HA 0.342 4.813 4.470 0.002 0.000 0.217 466 S C 1.166 175.832 174.600 0.110 0.000 1.032 466 S CA 0.553 58.851 58.200 0.164 0.000 0.985 466 S CB -0.637 62.745 63.200 0.304 0.000 0.896 466 S HN 1.487 nan 8.310 nan 0.000 0.445 467 G N 1.945 110.810 108.800 0.108 0.000 2.782 467 G HA2 -0.149 3.812 3.960 0.002 0.000 0.228 467 G HA3 -0.149 3.812 3.960 0.002 0.000 0.228 467 G C -1.931 173.006 174.900 0.062 0.000 1.372 467 G CA -0.192 44.950 45.100 0.071 0.000 0.862 467 G HN 0.393 nan 8.290 nan 0.000 0.547 468 P HA 0.130 nan 4.420 nan 0.000 0.231 468 P C 0.741 178.047 177.300 0.009 0.000 1.168 468 P CA 1.781 64.928 63.100 0.078 0.000 0.779 468 P CB 0.129 31.954 31.700 0.207 0.000 0.844 469 S N -1.043 114.579 115.700 -0.130 0.000 2.656 469 S HA 0.353 4.824 4.470 0.002 0.000 0.273 469 S C 1.026 175.521 174.600 -0.175 0.000 1.168 469 S CA -0.760 57.334 58.200 -0.176 0.000 0.817 469 S CB 0.327 63.327 63.200 -0.334 0.000 1.146 469 S HN -0.003 nan 8.310 nan 0.000 0.475 470 I N -1.360 119.137 120.570 -0.122 0.000 2.614 470 I HA 0.137 4.308 4.170 0.002 0.000 0.258 470 I C 2.033 178.072 176.117 -0.130 0.000 1.189 470 I CA 1.317 62.568 61.300 -0.082 0.000 1.462 470 I CB -0.711 37.266 38.000 -0.038 0.000 1.092 470 I HN 0.667 nan 8.210 nan 0.000 0.442 471 A N 1.929 124.604 122.820 -0.241 0.000 2.015 471 A HA -0.125 4.196 4.320 0.002 0.000 0.219 471 A C 2.395 179.809 177.584 -0.283 0.000 1.163 471 A CA 2.034 53.906 52.037 -0.275 0.000 0.646 471 A CB -1.032 17.794 19.000 -0.290 0.000 0.806 471 A HN 0.658 nan 8.150 nan 0.000 0.448 472 T N -2.913 111.436 114.554 -0.342 0.000 3.057 472 T HA 0.145 4.496 4.350 0.002 0.000 0.254 472 T C 0.852 175.514 174.700 -0.063 0.000 1.094 472 T CA 0.418 62.402 62.100 -0.194 0.000 1.088 472 T CB -0.292 68.448 68.868 -0.213 0.000 0.934 472 T HN 0.243 nan 8.240 nan 0.000 0.497 473 K N 1.706 122.078 120.400 -0.047 0.000 2.511 473 K HA 0.302 4.623 4.320 0.002 0.000 0.280 473 K C -0.818 175.803 176.600 0.035 0.000 1.008 473 K CA -0.291 56.007 56.287 0.019 0.000 1.050 473 K CB -0.132 32.382 32.500 0.023 0.000 0.889 473 K HN 0.368 nan 8.250 nan 0.000 0.484 474 L N 5.429 126.696 121.223 0.075 0.000 2.445 474 L HA 0.584 4.925 4.340 0.002 0.000 0.262 474 L C -1.515 175.438 176.870 0.137 0.000 0.974 474 L CA -0.540 54.357 54.840 0.096 0.000 0.822 474 L CB 1.702 43.825 42.059 0.108 0.000 1.339 474 L HN 0.758 nan 8.230 nan 0.000 0.409 475 I N 3.217 123.875 120.570 0.146 0.000 2.465 475 I HA 0.634 4.806 4.170 0.002 0.000 0.291 475 I C -0.233 175.976 176.117 0.153 0.000 1.014 475 I CA -0.205 61.207 61.300 0.187 0.000 1.093 475 I CB 2.138 40.278 38.000 0.232 0.000 1.267 475 I HN 0.715 nan 8.210 nan 0.000 0.431 476 T N 4.524 119.158 114.554 0.133 0.000 2.647 476 T HA 0.492 4.843 4.350 0.002 0.000 0.295 476 T C -1.778 172.881 174.700 -0.068 0.000 1.126 476 T CA -0.459 61.679 62.100 0.063 0.000 1.040 476 T CB 1.923 70.850 68.868 0.098 0.000 1.472 476 T HN 0.604 nan 8.240 nan 0.000 0.500 477 Q N 0.973 120.647 119.800 -0.211 0.000 2.359 477 Q HA 0.569 4.910 4.340 0.002 0.000 0.274 477 Q C -1.351 174.172 176.000 -0.794 0.000 1.074 477 Q CA -0.731 54.745 55.803 -0.546 0.000 0.810 477 Q CB 2.989 31.273 28.738 -0.757 0.000 1.342 477 Q HN 0.672 nan 8.270 nan 0.000 0.427 478 L N 2.040 122.683 121.223 -0.967 0.000 2.307 478 L HA 0.551 4.892 4.340 0.002 0.000 0.282 478 L C -1.637 174.527 176.870 -1.177 0.000 1.051 478 L CA -0.453 53.639 54.840 -1.247 0.000 0.804 478 L CB 0.537 41.660 42.059 -1.560 0.000 1.197 478 L HN 0.606 nan 8.230 nan 0.000 0.431 479 Y N 3.104 123.056 120.300 -0.579 0.000 2.549 479 Y HA 0.525 5.076 4.550 0.002 0.000 0.339 479 Y C -0.662 174.905 175.900 -0.555 0.000 1.053 479 Y CA -0.622 57.238 58.100 -0.400 0.000 1.105 479 Y CB 1.557 39.904 38.460 -0.189 0.000 1.258 479 Y HN 0.361 nan 8.280 nan 0.000 0.478 480 F N 0.346 120.286 119.950 -0.016 0.000 2.420 480 F HA 0.272 4.800 4.527 0.001 0.000 0.342 480 F C 0.537 176.355 175.800 0.030 0.000 1.113 480 F CA -1.192 56.743 58.000 -0.107 0.000 1.059 480 F CB 0.991 39.821 39.000 -0.283 0.000 1.128 480 F HN 0.448 nan 8.300 nan 0.000 0.475 481 E N 1.675 122.032 120.200 0.262 0.000 2.708 481 E HA 0.133 4.484 4.350 0.002 0.000 0.260 481 E C 1.276 177.986 176.600 0.183 0.000 0.937 481 E CA 1.213 57.746 56.400 0.222 0.000 0.953 481 E CB 0.160 30.030 29.700 0.284 0.000 0.915 481 E HN 0.938 nan 8.360 nan 0.000 0.487 482 G N 4.146 113.014 108.800 0.113 0.000 2.212 482 G HA2 -0.332 3.630 3.960 0.002 0.000 0.266 482 G HA3 -0.332 3.630 3.960 0.002 0.000 0.266 482 G C 0.158 175.093 174.900 0.059 0.000 0.978 482 G CA 0.291 45.438 45.100 0.077 0.000 0.632 482 G HN 0.744 nan 8.290 nan 0.000 0.537 483 D N 1.664 122.109 120.400 0.075 0.000 2.426 483 D HA 0.180 4.821 4.640 0.002 0.000 0.261 483 D C 0.139 176.446 176.300 0.011 0.000 1.245 483 D CA -0.808 53.223 54.000 0.051 0.000 0.917 483 D CB 1.118 41.972 40.800 0.091 0.000 1.123 483 D HN 0.271 nan 8.370 nan 0.000 0.508 484 P HA -0.102 nan 4.420 nan 0.000 0.225 484 P C 1.689 178.970 177.300 -0.033 0.000 1.148 484 P CA 0.510 63.596 63.100 -0.023 0.000 0.779 484 P CB 0.345 32.027 31.700 -0.029 0.000 0.780 485 L N -0.984 120.222 121.223 -0.027 0.000 2.217 485 L HA -0.068 4.273 4.340 0.002 0.000 0.211 485 L C 2.677 179.511 176.870 -0.059 0.000 1.107 485 L CA 0.615 55.441 54.840 -0.024 0.000 0.783 485 L CB -0.690 41.377 42.059 0.013 0.000 0.919 485 L HN -0.139 nan 8.230 nan 0.000 0.442 486 I N 0.851 121.365 120.570 -0.094 0.000 2.091 486 I HA -0.282 3.889 4.170 0.002 0.000 0.240 486 I C -0.308 175.700 176.117 -0.181 0.000 1.046 486 I CA 1.805 62.988 61.300 -0.194 0.000 1.306 486 I CB -1.681 36.206 38.000 -0.188 0.000 1.018 486 I HN 0.277 nan 8.210 nan 0.000 0.404 487 P HA -0.090 nan 4.420 nan 0.000 0.234 487 P C 1.336 178.594 177.300 -0.071 0.000 1.167 487 P CA 1.410 64.454 63.100 -0.093 0.000 0.763 487 P CB -0.066 31.594 31.700 -0.066 0.000 0.835 488 M N -2.000 117.566 119.600 -0.057 0.000 2.441 488 M HA 0.094 4.575 4.480 0.002 0.000 0.244 488 M C 0.766 177.061 176.300 -0.008 0.000 1.122 488 M CA -0.054 55.233 55.300 -0.022 0.000 1.041 488 M CB -0.018 32.584 32.600 0.003 0.000 1.438 488 M HN -0.116 nan 8.290 nan 0.000 0.484 489 C N 2.981 122.251 119.300 -0.050 0.000 2.482 489 C HA 0.230 4.691 4.460 0.002 0.000 0.378 489 C C -1.108 173.859 174.990 -0.037 0.000 1.284 489 C CA -1.494 57.505 59.018 -0.031 0.000 1.826 489 C CB 0.435 28.090 27.740 -0.142 0.000 2.473 489 C HN 0.251 nan 8.230 nan 0.000 0.562 490 P HA -0.095 nan 4.420 nan 0.000 0.218 490 P C 1.363 178.642 177.300 -0.035 0.000 1.148 490 P CA 1.553 64.687 63.100 0.056 0.000 0.822 490 P CB 0.084 31.880 31.700 0.159 0.000 0.784 491 I N -1.380 119.091 120.570 -0.166 0.000 2.233 491 I HA -0.185 3.986 4.170 0.002 0.000 0.243 491 I C 2.145 178.144 176.117 -0.196 0.000 1.093 491 I CA 1.198 62.297 61.300 -0.335 0.000 1.380 491 I CB -0.765 36.899 38.000 -0.560 0.000 1.067 491 I HN -0.196 nan 8.210 nan 0.000 0.413 492 V N 1.007 120.783 119.914 -0.230 0.000 2.332 492 V HA -0.306 3.815 4.120 0.002 0.000 0.248 492 V C 2.179 178.175 176.094 -0.164 0.000 1.055 492 V CA 1.861 64.004 62.300 -0.261 0.000 1.038 492 V CB -0.776 30.782 31.823 -0.442 0.000 0.651 492 V HN 0.403 nan 8.190 nan 0.000 0.450 493 K N 0.854 121.181 120.400 -0.121 0.000 2.515 493 K HA -0.071 4.250 4.320 0.002 0.000 0.196 493 K C 2.195 178.771 176.600 -0.040 0.000 1.038 493 K CA 1.144 57.386 56.287 -0.075 0.000 0.967 493 K CB -0.230 32.240 32.500 -0.050 0.000 0.780 493 K HN 0.682 nan 8.250 nan 0.000 0.483 494 S N 0.786 116.470 115.700 -0.027 0.000 2.423 494 S HA -0.076 4.395 4.470 0.002 0.000 0.231 494 S C 0.921 175.511 174.600 -0.017 0.000 1.014 494 S CA 0.423 58.635 58.200 0.019 0.000 0.965 494 S CB -0.373 62.867 63.200 0.066 0.000 0.785 494 S HN 0.152 nan 8.310 nan 0.000 0.495 495 I N 1.944 122.472 120.570 -0.069 0.000 2.352 495 I HA 0.300 4.471 4.170 0.002 0.000 0.290 495 I C 1.412 177.451 176.117 -0.130 0.000 1.036 495 I CA -0.245 60.977 61.300 -0.130 0.000 1.336 495 I CB 1.249 39.131 38.000 -0.198 0.000 1.407 495 I HN 0.233 nan 8.210 nan 0.000 0.497 496 A N 5.545 128.292 122.820 -0.121 0.000 1.898 496 A HA -0.109 4.212 4.320 0.002 0.000 0.214 496 A C 1.143 178.659 177.584 -0.114 0.000 1.183 496 A CA 0.777 52.760 52.037 -0.089 0.000 0.622 496 A CB -0.366 18.608 19.000 -0.043 0.000 0.824 496 A HN 0.805 nan 8.150 nan 0.000 0.444 497 N N 0.519 119.108 118.700 -0.185 0.000 2.422 497 N HA 0.212 4.953 4.740 0.002 0.000 0.264 497 N C -1.821 173.550 175.510 -0.232 0.000 1.063 497 N CA -1.676 51.262 53.050 -0.187 0.000 0.959 497 N CB 1.398 39.757 38.487 -0.213 0.000 1.087 497 N HN 0.033 nan 8.380 nan 0.000 0.483 498 P HA -0.133 nan 4.420 nan 0.000 0.220 498 P C 0.250 177.488 177.300 -0.103 0.000 1.148 498 P CA 1.250 64.284 63.100 -0.109 0.000 0.803 498 P CB 0.313 31.977 31.700 -0.059 0.000 0.782 499 E N 0.109 120.261 120.200 -0.079 0.000 2.150 499 E HA -0.071 4.280 4.350 0.002 0.000 0.193 499 E C 2.252 178.804 176.600 -0.080 0.000 0.985 499 E CA 1.168 57.577 56.400 0.014 0.000 0.814 499 E CB -0.548 29.267 29.700 0.191 0.000 0.752 499 E HN 0.184 nan 8.360 nan 0.000 0.466 500 A N 0.593 123.112 122.820 -0.501 0.000 1.930 500 A HA -0.119 4.202 4.320 0.002 0.000 0.217 500 A C 2.417 179.798 177.584 -0.337 0.000 1.175 500 A CA 0.933 52.479 52.037 -0.819 0.000 0.627 500 A CB -0.488 17.580 19.000 -1.553 0.000 0.815 500 A HN 0.125 nan 8.150 nan 0.000 0.443 501 V N 0.225 119.983 119.914 -0.260 0.000 2.343 501 V HA -0.269 3.853 4.120 0.002 0.000 0.247 501 V C 2.630 178.690 176.094 -0.055 0.000 1.051 501 V CA 1.967 64.180 62.300 -0.146 0.000 1.036 501 V CB -0.770 30.961 31.823 -0.152 0.000 0.654 501 V HN 0.549 nan 8.190 nan 0.000 0.451 502 Q N -0.269 119.511 119.800 -0.033 0.000 2.234 502 Q HA -0.276 4.065 4.340 0.002 0.000 0.206 502 Q C 2.193 178.231 176.000 0.063 0.000 0.980 502 Q CA 1.531 57.347 55.803 0.023 0.000 0.869 502 Q CB -0.375 28.383 28.738 0.032 0.000 0.912 502 Q HN 0.712 nan 8.270 nan 0.000 0.436 503 Q N 0.051 119.888 119.800 0.063 0.000 2.364 503 Q HA -0.045 4.296 4.340 0.002 0.000 0.207 503 Q C 1.401 177.485 176.000 0.139 0.000 0.970 503 Q CA 0.505 56.362 55.803 0.090 0.000 0.888 503 Q CB 0.180 28.991 28.738 0.122 0.000 0.951 503 Q HN 0.346 nan 8.270 nan 0.000 0.469 504 L N 0.349 121.668 121.223 0.160 0.000 2.607 504 L HA 0.255 4.596 4.340 0.002 0.000 0.228 504 L C 0.074 177.064 176.870 0.200 0.000 1.123 504 L CA -0.212 54.783 54.840 0.258 0.000 0.890 504 L CB 0.416 42.613 42.059 0.230 0.000 1.103 504 L HN 0.109 nan 8.230 nan 0.000 0.468 505 I N 1.010 121.680 120.570 0.166 0.000 2.312 505 I HA 0.296 4.467 4.170 0.002 0.000 0.290 505 I C 0.643 176.832 176.117 0.119 0.000 1.008 505 I CA -0.431 60.924 61.300 0.091 0.000 1.226 505 I CB 1.426 39.479 38.000 0.089 0.000 1.371 505 I HN -0.034 nan 8.210 nan 0.000 0.468 506 A N 7.834 130.646 122.820 -0.013 0.000 2.440 506 A HA 0.340 4.661 4.320 0.002 0.000 0.251 506 A C -0.007 177.741 177.584 0.274 0.000 1.089 506 A CA -0.342 51.759 52.037 0.107 0.000 0.779 506 A CB 0.228 19.120 19.000 -0.179 0.000 1.022 506 A HN 0.561 nan 8.150 nan 0.000 0.492 507 K N 1.725 122.297 120.400 0.286 0.000 2.130 507 K HA 0.324 4.645 4.320 0.002 0.000 0.268 507 K C -0.411 176.269 176.600 0.134 0.000 0.983 507 K CA -0.879 55.543 56.287 0.224 0.000 0.893 507 K CB 1.607 34.181 32.500 0.122 0.000 1.066 507 K HN 0.597 nan 8.250 nan 0.000 0.450 508 L N 2.288 123.486 121.223 -0.042 0.000 2.499 508 L HA 0.006 4.347 4.340 0.002 0.000 0.273 508 L C -0.162 176.563 176.870 -0.241 0.000 1.195 508 L CA 0.786 55.341 54.840 -0.476 0.000 0.882 508 L CB 0.013 41.903 42.059 -0.282 0.000 1.133 508 L HN 0.490 nan 8.230 nan 0.000 0.483 509 D N 5.140 125.376 120.400 -0.274 0.000 2.404 509 D HA 0.169 4.810 4.640 0.002 0.000 0.267 509 D C 0.758 176.998 176.300 -0.100 0.000 1.194 509 D CA -0.360 53.573 54.000 -0.112 0.000 0.910 509 D CB 0.691 41.464 40.800 -0.044 0.000 1.090 509 D HN 0.522 nan 8.370 nan 0.000 0.511 510 M N 1.298 120.847 119.600 -0.085 0.000 2.374 510 M HA -0.071 4.410 4.480 0.002 0.000 0.264 510 M C 1.106 177.382 176.300 -0.039 0.000 1.067 510 M CA 0.642 55.905 55.300 -0.062 0.000 1.103 510 M CB -0.519 32.051 32.600 -0.050 0.000 1.402 510 M HN 0.335 nan 8.290 nan 0.000 0.444 511 N N 0.563 119.242 118.700 -0.034 0.000 2.331 511 N HA -0.107 4.634 4.740 0.002 0.000 0.180 511 N C 1.122 176.617 175.510 -0.025 0.000 1.019 511 N CA 0.894 53.929 53.050 -0.026 0.000 0.881 511 N CB -0.271 38.203 38.487 -0.022 0.000 0.972 511 N HN 0.361 nan 8.380 nan 0.000 0.435 512 N N 0.333 119.019 118.700 -0.024 0.000 2.254 512 N HA 0.162 4.903 4.740 0.002 0.000 0.190 512 N C -0.186 175.322 175.510 -0.004 0.000 1.107 512 N CA -0.167 52.874 53.050 -0.015 0.000 0.869 512 N CB 0.354 38.837 38.487 -0.007 0.000 0.983 512 N HN 0.130 nan 8.380 nan 0.000 0.487 513 A N 0.217 123.030 122.820 -0.012 0.000 2.366 513 A HA 0.359 4.680 4.320 0.002 0.000 0.249 513 A C -0.124 177.461 177.584 0.002 0.000 1.084 513 A CA -0.166 51.870 52.037 -0.003 0.000 0.794 513 A CB 0.160 19.150 19.000 -0.018 0.000 1.034 513 A HN 0.216 nan 8.150 nan 0.000 0.491 514 N N 1.348 120.054 118.700 0.010 0.000 2.469 514 N HA 0.427 5.168 4.740 0.002 0.000 0.253 514 N C -2.896 172.617 175.510 0.006 0.000 0.970 514 N CA -1.508 51.548 53.050 0.009 0.000 0.940 514 N CB 1.126 39.623 38.487 0.017 0.000 1.128 514 N HN 0.267 nan 8.380 nan 0.000 0.503 515 P HA -0.002 nan 4.420 nan 0.000 0.265 515 P C 0.387 177.688 177.300 0.002 0.000 1.187 515 P CA 0.188 63.288 63.100 -0.000 0.000 0.766 515 P CB 0.392 32.090 31.700 -0.002 0.000 0.820 516 M N -0.386 119.215 119.600 0.001 0.000 2.762 516 M HA -0.256 4.225 4.480 0.002 0.000 0.190 516 M C 0.285 176.587 176.300 0.004 0.000 0.586 516 M CA 1.372 56.673 55.300 0.001 0.000 0.620 516 M CB -2.090 30.511 32.600 0.001 0.000 2.269 516 M HN 0.514 nan 8.290 nan 0.000 0.563 517 D N -0.444 119.960 120.400 0.006 0.000 3.093 517 D HA 0.255 4.896 4.640 0.002 0.000 0.206 517 D C 0.096 176.405 176.300 0.015 0.000 1.512 517 D CA 1.489 55.495 54.000 0.011 0.000 1.420 517 D CB 0.742 41.550 40.800 0.013 0.000 1.166 517 D HN 0.577 nan 8.370 nan 0.000 0.285 518 C N 1.054 120.366 119.300 0.021 0.000 2.985 518 C HA 0.793 5.254 4.460 0.002 0.000 0.314 518 C C -0.039 174.971 174.990 0.034 0.000 1.215 518 C CA -1.261 57.777 59.018 0.033 0.000 1.414 518 C CB 0.225 27.993 27.740 0.047 0.000 1.842 518 C HN 0.370 nan 8.230 nan 0.000 0.477 519 L N 2.121 123.372 121.223 0.045 0.000 2.479 519 L HA 0.778 5.119 4.340 0.002 0.000 0.249 519 L C 0.736 177.646 176.870 0.066 0.000 1.178 519 L CA 0.038 54.897 54.840 0.031 0.000 0.811 519 L CB 1.079 43.157 42.059 0.033 0.000 1.187 519 L HN 1.090 nan 8.230 nan 0.000 0.480 520 A N 0.157 122.973 122.820 -0.007 0.000 2.539 520 A HA 0.737 5.058 4.320 0.002 0.000 0.296 520 A C -1.939 175.578 177.584 -0.111 0.000 1.073 520 A CA -0.362 51.708 52.037 0.055 0.000 0.700 520 A CB 1.283 20.308 19.000 0.043 0.000 1.296 520 A HN 0.480 nan 8.150 nan 0.000 0.405 521 Y N -0.075 120.313 120.300 0.146 0.000 2.425 521 Y HA 0.690 5.241 4.550 0.001 0.000 0.344 521 Y C 0.246 176.231 175.900 0.141 0.000 0.969 521 Y CA -0.428 57.764 58.100 0.154 0.000 1.052 521 Y CB 2.254 40.837 38.460 0.206 0.000 1.215 521 Y HN 0.821 nan 8.280 nan 0.000 0.451 522 R N 2.575 123.228 120.500 0.255 0.000 2.460 522 R HA 0.652 4.993 4.340 0.002 0.000 0.303 522 R C -2.227 174.251 176.300 0.296 0.000 0.968 522 R CA -0.541 55.681 56.100 0.203 0.000 0.889 522 R CB 0.718 31.090 30.300 0.119 0.000 1.123 522 R HN 0.557 nan 8.270 nan 0.000 0.455 523 F N 4.125 124.124 119.950 0.081 0.000 2.941 523 F HA 0.390 4.918 4.527 0.001 0.000 0.359 523 F C -1.535 174.317 175.800 0.087 0.000 1.231 523 F CA -0.937 57.086 58.000 0.038 0.000 1.089 523 F CB 1.261 40.241 39.000 -0.034 0.000 1.407 523 F HN 0.568 nan 8.300 nan 0.000 0.538 524 D N 6.098 126.323 120.400 -0.291 0.000 2.193 524 D HA 0.520 5.161 4.640 0.002 0.000 0.249 524 D C -0.274 175.706 176.300 -0.533 0.000 1.034 524 D CA 0.109 53.951 54.000 -0.263 0.000 0.902 524 D CB 2.495 43.218 40.800 -0.129 0.000 1.182 524 D HN 0.428 nan 8.370 nan 0.000 0.436 525 I N 0.907 121.276 120.570 -0.335 0.000 2.465 525 I HA 0.239 4.410 4.170 0.002 0.000 0.291 525 I C -0.542 175.488 176.117 -0.144 0.000 1.014 525 I CA -0.928 60.180 61.300 -0.319 0.000 1.093 525 I CB 2.198 40.056 38.000 -0.236 0.000 1.267 525 I HN -0.088 nan 8.210 nan 0.000 0.431 526 V N 6.877 126.728 119.914 -0.106 0.000 2.384 526 V HA 0.455 4.577 4.120 0.002 0.000 0.287 526 V C 0.098 176.190 176.094 -0.003 0.000 1.020 526 V CA -0.534 61.737 62.300 -0.049 0.000 0.850 526 V CB 1.452 33.243 31.823 -0.054 0.000 0.987 526 V HN 0.478 nan 8.190 nan 0.000 0.436 527 L N 3.915 125.149 121.223 0.019 0.000 2.358 527 L HA 0.610 4.951 4.340 0.002 0.000 0.268 527 L C 0.690 177.600 176.870 0.068 0.000 1.032 527 L CA -1.040 53.833 54.840 0.055 0.000 0.805 527 L CB 1.083 43.181 42.059 0.065 0.000 1.253 527 L HN 0.540 nan 8.230 nan 0.000 0.452 528 R N 0.462 121.020 120.500 0.097 0.000 2.566 528 R HA 0.045 4.386 4.340 0.002 0.000 0.273 528 R C 0.330 176.749 176.300 0.197 0.000 0.981 528 R CA 0.116 56.295 56.100 0.132 0.000 1.091 528 R CB -0.059 30.345 30.300 0.173 0.000 0.924 528 R HN 0.815 nan 8.270 nan 0.000 0.411 529 G N 1.666 110.507 108.800 0.069 0.000 2.441 529 G HA2 0.010 3.971 3.960 0.002 0.000 0.243 529 G HA3 0.010 3.971 3.960 0.002 0.000 0.243 529 G C -0.651 174.392 174.900 0.239 0.000 1.281 529 G CA -0.361 44.778 45.100 0.064 0.000 0.854 529 G HN 0.566 nan 8.290 nan 0.000 0.560 530 Q N 0.796 120.728 119.800 0.221 0.000 2.322 530 Q HA 0.541 4.882 4.340 0.002 0.000 0.265 530 Q C 0.076 175.986 176.000 -0.150 0.000 0.985 530 Q CA -0.888 54.781 55.803 -0.223 0.000 0.849 530 Q CB 1.044 29.663 28.738 -0.199 0.000 1.274 530 Q HN 0.768 nan 8.270 nan 0.000 0.449 531 R N 0.190 120.518 120.500 -0.287 0.000 2.808 531 R HA 0.740 5.081 4.340 0.002 0.000 0.272 531 R C -1.180 174.943 176.300 -0.296 0.000 0.995 531 R CA -0.869 55.064 56.100 -0.278 0.000 0.917 531 R CB 0.801 30.972 30.300 -0.215 0.000 1.217 531 R HN 0.396 nan 8.270 nan 0.000 0.471 532 K N 0.580 120.829 120.400 -0.253 0.000 2.202 532 K HA 0.271 4.592 4.320 0.002 0.000 0.264 532 K C 0.317 176.750 176.600 -0.279 0.000 1.010 532 K CA 0.012 56.169 56.287 -0.217 0.000 0.940 532 K CB 0.263 32.666 32.500 -0.162 0.000 0.983 532 K HN 0.779 nan 8.250 nan 0.000 0.475 533 T N -0.325 114.094 114.554 -0.224 0.000 2.898 533 T HA 0.484 4.835 4.350 0.002 0.000 0.301 533 T C 0.024 174.605 174.700 -0.198 0.000 1.049 533 T CA 0.178 62.139 62.100 -0.231 0.000 1.095 533 T CB 0.109 68.909 68.868 -0.113 0.000 0.976 533 T HN 1.124 nan 8.240 nan 0.000 0.539 534 H N -1.101 117.933 119.070 -0.061 0.000 3.038 534 H HA 0.444 5.001 4.556 0.002 0.000 0.362 534 H C -0.496 174.829 175.328 -0.005 0.000 1.167 534 H CA -2.562 53.391 56.048 -0.160 0.000 1.197 534 H CB -0.325 29.335 29.762 -0.171 0.000 1.840 534 H HN 0.568 nan 8.280 nan 0.000 0.540 535 F N -0.773 119.272 119.950 0.159 0.000 3.079 535 F HA -0.258 4.270 4.527 0.002 0.000 0.274 535 F C 0.560 176.408 175.800 0.080 0.000 0.940 535 F CA 1.238 59.285 58.000 0.079 0.000 0.932 535 F CB -1.658 37.356 39.000 0.025 0.000 0.891 535 F HN 0.729 nan 8.300 nan 0.000 0.722 536 E N 0.000 120.297 120.200 0.161 0.000 2.725 536 E HA 0.000 4.351 4.350 0.002 0.000 0.291 536 E CA 0.000 56.468 56.400 0.113 0.000 0.976 536 E CB 0.000 29.739 29.700 0.066 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440