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 3pcl_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 -0.009 0.000 1.155 301 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 301 P CB 0.000 31.695 31.700 -0.008 0.000 0.726 302 A N -0.408 122.405 122.820 -0.012 0.000 2.466 302 A HA 0.561 4.882 4.320 0.002 0.000 0.238 302 A C 0.394 177.978 177.584 0.001 0.000 1.074 302 A CA 1.004 53.037 52.037 -0.006 0.000 0.774 302 A CB -0.447 18.548 19.000 -0.009 0.000 1.015 302 A HN 1.008 nan 8.150 nan 0.000 0.498 303 Q N 0.514 120.317 119.800 0.006 0.000 2.397 303 Q HA 0.528 4.870 4.340 0.002 0.000 0.275 303 Q C -0.981 175.028 176.000 0.014 0.000 1.090 303 Q CA -0.329 55.478 55.803 0.006 0.000 0.809 303 Q CB 1.300 30.037 28.738 -0.002 0.000 1.362 303 Q HN 0.891 nan 8.270 nan 0.000 0.431 304 D N 0.579 120.986 120.400 0.011 0.000 2.402 304 D HA 0.261 4.902 4.640 0.002 0.000 0.235 304 D C 0.175 176.469 176.300 -0.010 0.000 1.226 304 D CA 0.340 54.348 54.000 0.014 0.000 0.918 304 D CB 0.299 41.107 40.800 0.014 0.000 1.043 304 D HN 0.643 nan 8.370 nan 0.000 0.506 305 N N 0.722 119.408 118.700 -0.023 0.000 2.075 305 N HA 0.102 4.844 4.740 0.002 0.000 0.226 305 N C -0.446 175.000 175.510 -0.106 0.000 1.343 305 N CA -0.456 52.560 53.050 -0.056 0.000 0.881 305 N CB 0.729 39.188 38.487 -0.047 0.000 1.100 305 N HN 0.037 nan 8.380 nan 0.000 0.495 306 S N 0.180 115.808 115.700 -0.120 0.000 2.621 306 S HA 0.620 5.091 4.470 0.002 0.000 0.302 306 S C -0.777 173.648 174.600 -0.292 0.000 1.093 306 S CA -0.741 57.294 58.200 -0.277 0.000 1.017 306 S CB 1.472 64.454 63.200 -0.363 0.000 1.077 306 S HN 0.084 nan 8.310 nan 0.000 0.517 307 R N 0.969 121.198 120.500 -0.452 0.000 2.744 307 R HA 0.520 4.862 4.340 0.002 0.000 0.279 307 R C -1.740 174.277 176.300 -0.473 0.000 0.977 307 R CA -0.453 55.479 56.100 -0.279 0.000 0.906 307 R CB 1.267 31.469 30.300 -0.163 0.000 1.197 307 R HN 0.502 nan 8.270 nan 0.000 0.463 308 F N 0.231 120.199 119.950 0.031 0.000 2.495 308 F HA 0.326 4.854 4.527 0.002 0.000 0.327 308 F C 0.646 176.479 175.800 0.056 0.000 1.103 308 F CA -1.128 56.905 58.000 0.056 0.000 0.949 308 F CB 1.428 40.458 39.000 0.050 0.000 1.142 308 F HN 0.013 nan 8.300 nan 0.000 0.457 309 V N 4.795 124.842 119.914 0.222 0.000 2.644 309 V HA -0.107 4.014 4.120 0.002 0.000 0.305 309 V C 0.568 176.736 176.094 0.123 0.000 1.053 309 V CA -0.099 62.277 62.300 0.127 0.000 1.186 309 V CB -0.367 31.486 31.823 0.049 0.000 0.895 309 V HN 0.339 nan 8.190 nan 0.000 0.490 310 I N 6.105 126.729 120.570 0.090 0.000 2.741 310 I HA 0.045 4.216 4.170 0.002 0.000 0.288 310 I C 1.202 177.368 176.117 0.082 0.000 1.192 310 I CA 0.429 61.779 61.300 0.084 0.000 1.426 310 I CB -0.475 37.564 38.000 0.065 0.000 1.367 310 I HN 0.630 nan 8.210 nan 0.000 0.563 311 R N 3.684 124.245 120.500 0.101 0.000 2.679 311 R HA -0.023 4.318 4.340 0.002 0.000 0.268 311 R C 0.003 176.391 176.300 0.147 0.000 1.044 311 R CA -0.185 56.003 56.100 0.145 0.000 1.105 311 R CB 0.346 30.738 30.300 0.153 0.000 0.989 311 R HN 0.478 nan 8.270 nan 0.000 0.447 312 D N 2.061 122.576 120.400 0.192 0.000 2.456 312 D HA 0.073 4.715 4.640 0.002 0.000 0.219 312 D C 0.375 176.845 176.300 0.284 0.000 1.126 312 D CA -0.220 53.886 54.000 0.176 0.000 0.890 312 D CB 0.574 41.433 40.800 0.098 0.000 1.025 312 D HN 0.321 nan 8.370 nan 0.000 0.511 313 R N 2.364 122.991 120.500 0.211 0.000 2.357 313 R HA 0.066 4.407 4.340 0.002 0.000 0.202 313 R C 0.937 177.346 176.300 0.181 0.000 1.047 313 R CA 0.337 56.557 56.100 0.200 0.000 1.034 313 R CB 0.214 30.591 30.300 0.130 0.000 0.875 313 R HN 0.323 nan 8.270 nan 0.000 0.473 314 N N -0.824 117.990 118.700 0.189 0.000 2.282 314 N HA -0.063 4.678 4.740 0.002 0.000 0.185 314 N C 0.666 176.294 175.510 0.196 0.000 1.099 314 N CA 0.242 53.386 53.050 0.156 0.000 0.878 314 N CB 0.281 38.843 38.487 0.125 0.000 0.993 314 N HN 0.387 nan 8.380 nan 0.000 0.481 315 W N 1.750 123.058 121.300 0.014 0.000 2.480 315 W HA 0.019 4.679 4.660 -0.000 0.000 0.299 315 W C 0.397 176.872 176.519 -0.075 0.000 1.187 315 W CA 0.689 57.997 57.345 -0.061 0.000 1.347 315 W CB -0.090 29.291 29.460 -0.131 0.000 1.121 315 W HN -0.016 nan 8.180 nan 0.000 0.533 316 H N 1.444 120.588 119.070 0.122 0.000 2.679 316 H HA 0.106 4.663 4.556 0.003 0.000 0.369 316 H C -1.743 173.575 175.328 -0.018 0.000 1.178 316 H CA -0.853 55.202 56.048 0.012 0.000 1.419 316 H CB 0.053 29.866 29.762 0.084 0.000 1.458 316 H HN -0.116 nan 8.280 nan 0.000 0.605 317 P HA 0.010 nan 4.420 nan 0.000 0.270 317 P C 0.071 177.424 177.300 0.089 0.000 1.223 317 P CA -0.244 62.894 63.100 0.062 0.000 0.785 317 P CB 1.152 32.893 31.700 0.068 0.000 0.923 318 K N 0.763 121.204 120.400 0.069 0.000 2.109 318 K HA 0.385 4.706 4.320 0.002 0.000 0.243 318 K C 1.526 178.162 176.600 0.060 0.000 1.006 318 K CA -0.558 55.768 56.287 0.064 0.000 0.917 318 K CB 0.540 33.071 32.500 0.052 0.000 1.081 318 K HN 0.414 nan 8.250 nan 0.000 0.468 319 A N 1.024 123.871 122.820 0.045 0.000 1.851 319 A HA -0.150 4.172 4.320 0.002 0.000 0.216 319 A C 0.795 178.393 177.584 0.024 0.000 1.195 319 A CA 1.324 53.380 52.037 0.031 0.000 0.622 319 A CB -0.369 18.641 19.000 0.017 0.000 0.831 319 A HN 0.415 nan 8.150 nan 0.000 0.444 320 L N 1.663 122.900 121.223 0.022 0.000 2.261 320 L HA 0.473 4.814 4.340 0.002 0.000 0.289 320 L C -0.079 176.813 176.870 0.036 0.000 1.059 320 L CA 0.891 55.740 54.840 0.015 0.000 0.816 320 L CB 0.693 42.758 42.059 0.009 0.000 1.191 320 L HN 0.307 nan 8.230 nan 0.000 0.431 321 T N 3.423 118.006 114.554 0.049 0.000 3.209 321 T HA 0.375 4.726 4.350 0.002 0.000 0.366 321 T C -1.953 172.803 174.700 0.095 0.000 1.293 321 T CA -1.265 60.889 62.100 0.089 0.000 1.417 321 T CB 0.820 69.775 68.868 0.144 0.000 1.013 321 T HN 0.432 nan 8.240 nan 0.000 0.572 322 P HA -0.166 nan 4.420 nan 0.000 0.218 322 P C 0.968 178.308 177.300 0.066 0.000 1.152 322 P CA 1.282 64.406 63.100 0.040 0.000 0.857 322 P CB 0.202 31.915 31.700 0.021 0.000 0.787 323 D N -1.846 118.608 120.400 0.089 0.000 2.182 323 D HA -0.166 4.475 4.640 0.002 0.000 0.201 323 D C 0.768 177.181 176.300 0.188 0.000 0.986 323 D CA 0.927 54.986 54.000 0.099 0.000 0.847 323 D CB -0.823 40.025 40.800 0.080 0.000 0.942 323 D HN 0.230 nan 8.370 nan 0.000 0.467 324 Y N 2.653 122.997 120.300 0.073 0.000 2.636 324 Y HA 0.136 4.687 4.550 0.002 0.000 0.341 324 Y C 1.081 177.038 175.900 0.095 0.000 1.169 324 Y CA -0.954 57.232 58.100 0.143 0.000 1.498 324 Y CB -0.534 38.013 38.460 0.145 0.000 1.362 324 Y HN -0.202 nan 8.280 nan 0.000 0.494 325 K N 1.385 121.889 120.400 0.173 0.000 2.052 325 K HA -0.235 4.086 4.320 0.002 0.000 0.215 325 K C 1.775 178.317 176.600 -0.097 0.000 1.053 325 K CA 2.401 58.694 56.287 0.010 0.000 0.934 325 K CB -0.270 32.231 32.500 0.001 0.000 0.717 325 K HN 0.494 nan 8.250 nan 0.000 0.450 326 T N 0.998 115.458 114.554 -0.157 0.000 2.778 326 T HA -0.166 4.185 4.350 0.002 0.000 0.269 326 T C 2.040 176.558 174.700 -0.303 0.000 1.050 326 T CA 1.751 63.723 62.100 -0.214 0.000 1.137 326 T CB -0.332 68.435 68.868 -0.167 0.000 0.860 326 T HN 0.480 nan 8.240 nan 0.000 0.468 327 S N 0.861 116.275 115.700 -0.476 0.000 2.442 327 S HA -0.030 4.441 4.470 0.002 0.000 0.236 327 S C 1.967 176.481 174.600 -0.143 0.000 1.007 327 S CA 0.565 58.574 58.200 -0.319 0.000 0.965 327 S CB -0.729 62.293 63.200 -0.296 0.000 0.773 327 S HN 0.536 nan 8.310 nan 0.000 0.504 328 I N 2.084 122.585 120.570 -0.115 0.000 2.118 328 I HA -0.197 3.974 4.170 0.002 0.000 0.241 328 I C 2.935 179.020 176.117 -0.053 0.000 1.070 328 I CA 1.633 62.896 61.300 -0.060 0.000 1.327 328 I CB -0.526 37.448 38.000 -0.044 0.000 1.034 328 I HN 0.483 nan 8.210 nan 0.000 0.405 329 A N 0.130 122.915 122.820 -0.059 0.000 2.218 329 A HA 0.062 4.383 4.320 0.002 0.000 0.209 329 A C 1.663 179.220 177.584 -0.046 0.000 1.168 329 A CA 0.360 52.370 52.037 -0.045 0.000 0.804 329 A CB -0.221 18.757 19.000 -0.037 0.000 0.834 329 A HN 0.366 nan 8.150 nan 0.000 0.482 330 R N 0.642 121.104 120.500 -0.063 0.000 2.696 330 R HA 0.203 4.544 4.340 0.002 0.000 0.355 330 R C -0.703 175.570 176.300 -0.044 0.000 1.138 330 R CA 0.331 56.399 56.100 -0.053 0.000 1.059 330 R CB 0.342 30.605 30.300 -0.061 0.000 1.380 330 R HN 0.421 nan 8.270 nan 0.000 0.578 331 S N 0.091 115.770 115.700 -0.035 0.000 2.532 331 S HA 0.556 5.027 4.470 0.002 0.000 0.299 331 S C -2.579 172.014 174.600 -0.012 0.000 1.105 331 S CA -1.800 56.387 58.200 -0.021 0.000 1.018 331 S CB 2.087 65.274 63.200 -0.021 0.000 1.021 331 S HN -0.090 nan 8.310 nan 0.000 0.483 332 P HA 0.347 nan 4.420 nan 0.000 0.269 332 P C 0.296 177.596 177.300 0.000 0.000 1.209 332 P CA -0.553 62.546 63.100 -0.002 0.000 0.776 332 P CB 0.562 32.263 31.700 0.002 0.000 0.876 333 R N 0.180 120.681 120.500 0.001 0.000 2.225 333 R HA 0.129 4.470 4.340 0.002 0.000 0.194 333 R C 0.665 176.968 176.300 0.005 0.000 0.957 333 R CA 0.466 56.567 56.100 0.002 0.000 1.042 333 R CB 0.100 30.400 30.300 0.000 0.000 1.004 333 R HN 0.570 nan 8.270 nan 0.000 0.509 334 Q N 0.402 120.205 119.800 0.005 0.000 2.317 334 Q HA 0.404 4.745 4.340 0.002 0.000 0.229 334 Q C -0.326 175.680 176.000 0.009 0.000 0.984 334 Q CA -0.229 55.578 55.803 0.007 0.000 0.911 334 Q CB 1.002 29.744 28.738 0.006 0.000 1.217 334 Q HN 0.072 nan 8.270 nan 0.000 0.501 335 A N 1.536 124.362 122.820 0.011 0.000 2.340 335 A HA 0.428 4.749 4.320 0.002 0.000 0.268 335 A C 0.030 177.622 177.584 0.014 0.000 1.100 335 A CA -0.536 51.510 52.037 0.014 0.000 0.803 335 A CB 0.174 19.183 19.000 0.016 0.000 1.043 335 A HN 0.661 nan 8.150 nan 0.000 0.488 336 L N 1.547 122.779 121.223 0.016 0.000 2.483 336 L HA 0.127 4.468 4.340 0.002 0.000 0.276 336 L C -0.185 176.695 176.870 0.016 0.000 1.213 336 L CA -0.278 54.571 54.840 0.015 0.000 0.843 336 L CB 0.298 42.367 42.059 0.017 0.000 1.107 336 L HN 0.402 nan 8.230 nan 0.000 0.487 337 V N 2.009 121.932 119.914 0.015 0.000 2.383 337 V HA 0.148 4.270 4.120 0.002 0.000 0.275 337 V C 0.355 176.460 176.094 0.018 0.000 1.036 337 V CA -0.390 61.919 62.300 0.016 0.000 0.889 337 V CB 1.307 33.138 31.823 0.013 0.000 0.985 337 V HN 0.788 nan 8.190 nan 0.000 0.459 338 S N 6.539 122.252 115.700 0.021 0.000 2.545 338 S HA 0.662 5.133 4.470 0.002 0.000 0.275 338 S C -0.124 174.491 174.600 0.024 0.000 1.299 338 S CA -0.326 57.889 58.200 0.025 0.000 1.048 338 S CB 0.436 63.653 63.200 0.028 0.000 0.938 338 S HN 0.698 nan 8.310 nan 0.000 0.496 339 I N 0.115 120.701 120.570 0.027 0.000 2.769 339 I HA 0.656 4.827 4.170 0.002 0.000 0.298 339 I C -2.669 173.468 176.117 0.032 0.000 1.128 339 I CA -2.703 58.613 61.300 0.026 0.000 1.031 339 I CB 1.583 39.596 38.000 0.022 0.000 1.235 339 I HN 0.332 nan 8.210 nan 0.000 0.423 340 P HA 0.205 nan 4.420 nan 0.000 0.272 340 P C -1.081 176.244 177.300 0.041 0.000 1.223 340 P CA -0.136 62.986 63.100 0.037 0.000 0.784 340 P CB 0.618 32.338 31.700 0.032 0.000 0.923 341 Q N 0.572 120.403 119.800 0.052 0.000 2.332 341 Q HA 0.371 4.713 4.340 0.002 0.000 0.263 341 Q C 0.400 176.432 176.000 0.054 0.000 0.979 341 Q CA 0.049 55.892 55.803 0.067 0.000 0.885 341 Q CB 0.658 29.457 28.738 0.101 0.000 1.218 341 Q HN 0.643 nan 8.270 nan 0.000 0.405 342 S N 1.214 116.946 115.700 0.053 0.000 2.732 342 S HA 0.379 4.850 4.470 0.002 0.000 0.293 342 S C 0.649 175.278 174.600 0.048 0.000 1.159 342 S CA -0.940 57.285 58.200 0.041 0.000 0.847 342 S CB 0.668 63.886 63.200 0.029 0.000 1.169 342 S HN 0.767 nan 8.310 nan 0.000 0.501 343 I N 1.340 121.932 120.570 0.036 0.000 2.335 343 I HA -0.182 3.989 4.170 0.002 0.000 0.251 343 I C 1.989 178.125 176.117 0.033 0.000 1.129 343 I CA 1.522 62.844 61.300 0.037 0.000 1.402 343 I CB -0.455 37.558 38.000 0.022 0.000 1.069 343 I HN 0.779 nan 8.210 nan 0.000 0.424 344 S N 0.682 116.397 115.700 0.026 0.000 2.370 344 S HA -0.232 4.239 4.470 0.002 0.000 0.226 344 S C 1.669 176.280 174.600 0.018 0.000 1.033 344 S CA 1.796 60.007 58.200 0.018 0.000 1.011 344 S CB -0.184 63.024 63.200 0.014 0.000 0.852 344 S HN 0.523 nan 8.310 nan 0.000 0.457 345 E N 0.281 120.499 120.200 0.030 0.000 2.190 345 E HA 0.001 4.352 4.350 0.002 0.000 0.191 345 E C 2.181 178.801 176.600 0.034 0.000 0.978 345 E CA 1.180 57.595 56.400 0.025 0.000 0.839 345 E CB -0.244 29.481 29.700 0.042 0.000 0.787 345 E HN 0.632 nan 8.360 nan 0.000 0.473 346 T N -1.576 113.044 114.554 0.109 0.000 3.169 346 T HA 0.082 4.433 4.350 0.002 0.000 0.250 346 T C 0.697 175.515 174.700 0.197 0.000 1.111 346 T CA 0.303 62.555 62.100 0.254 0.000 1.010 346 T CB -0.452 68.611 68.868 0.326 0.000 0.984 346 T HN 0.127 nan 8.240 nan 0.000 0.537 347 T N -2.405 112.192 114.554 0.071 0.000 2.888 347 T HA 0.822 5.174 4.350 0.002 0.000 0.288 347 T C -0.063 174.631 174.700 -0.011 0.000 1.063 347 T CA -0.485 61.640 62.100 0.041 0.000 1.010 347 T CB 1.927 70.809 68.868 0.024 0.000 1.214 347 T HN 0.580 nan 8.240 nan 0.000 0.533 348 G N 0.271 109.054 108.800 -0.028 0.000 2.451 348 G HA2 0.604 4.566 3.960 0.002 0.000 0.292 348 G HA3 0.604 4.566 3.960 0.002 0.000 0.292 348 G C -3.193 171.638 174.900 -0.114 0.000 1.427 348 G CA -1.044 44.024 45.100 -0.052 0.000 0.792 348 G HN 0.788 nan 8.290 nan 0.000 0.498 349 P HA 0.255 nan 4.420 nan 0.000 0.271 349 P C -0.967 175.985 177.300 -0.580 0.000 1.218 349 P CA -0.387 62.439 63.100 -0.457 0.000 0.780 349 P CB 0.941 32.228 31.700 -0.688 0.000 0.901 350 N N 1.552 119.875 118.700 -0.629 0.000 2.407 350 N HA 0.195 4.936 4.740 0.002 0.000 0.277 350 N C -0.841 174.321 175.510 -0.580 0.000 0.995 350 N CA -0.559 52.232 53.050 -0.431 0.000 0.903 350 N CB 0.387 38.732 38.487 -0.235 0.000 1.218 350 N HN 0.121 nan 8.380 nan 0.000 0.487 351 F N 1.525 121.471 119.950 -0.008 0.000 2.645 351 F HA 0.252 4.780 4.527 0.002 0.000 0.300 351 F C 2.036 177.865 175.800 0.049 0.000 1.115 351 F CA -0.300 57.713 58.000 0.022 0.000 1.355 351 F CB 0.111 39.180 39.000 0.114 0.000 1.026 351 F HN 0.413 nan 8.300 nan 0.000 0.536 352 S N -0.454 115.260 115.700 0.025 0.000 2.374 352 S HA -0.258 4.213 4.470 0.002 0.000 0.227 352 S C 1.493 176.169 174.600 0.128 0.000 1.037 352 S CA 1.744 59.954 58.200 0.016 0.000 1.024 352 S CB -0.528 62.576 63.200 -0.161 0.000 0.861 352 S HN 0.610 nan 8.310 nan 0.000 0.456 353 H N -0.587 118.535 119.070 0.088 0.000 2.539 353 H HA 0.293 4.850 4.556 0.002 0.000 0.267 353 H C 0.202 175.525 175.328 -0.008 0.000 0.982 353 H CA -0.748 55.325 56.048 0.042 0.000 1.146 353 H CB 0.062 29.832 29.762 0.013 0.000 1.382 353 H HN 0.164 nan 8.280 nan 0.000 0.577 354 L N 1.797 123.038 121.223 0.030 0.000 2.485 354 L HA 0.135 4.476 4.340 0.002 0.000 0.275 354 L C 0.920 177.558 176.870 -0.388 0.000 1.207 354 L CA 0.169 54.860 54.840 -0.248 0.000 0.855 354 L CB 0.594 42.399 42.059 -0.422 0.000 1.114 354 L HN 0.144 nan 8.230 nan 0.000 0.485 355 G N 4.965 113.584 108.800 -0.302 0.000 2.530 355 G HA2 0.331 4.292 3.960 0.002 0.000 0.313 355 G HA3 0.331 4.292 3.960 0.002 0.000 0.313 355 G C -0.746 174.025 174.900 -0.216 0.000 0.971 355 G CA -0.385 44.615 45.100 -0.166 0.000 1.237 355 G HN 0.417 nan 8.290 nan 0.000 0.446 356 F N 1.895 121.874 119.950 0.048 0.000 2.411 356 F HA 0.458 4.986 4.527 0.002 0.000 0.350 356 F C 1.276 177.094 175.800 0.029 0.000 1.114 356 F CA -0.534 57.493 58.000 0.045 0.000 1.135 356 F CB 1.528 40.559 39.000 0.052 0.000 1.120 356 F HN 0.495 nan 8.300 nan 0.000 0.495 357 G N 1.236 110.162 108.800 0.209 0.000 2.544 357 G HA2 0.340 4.301 3.960 0.002 0.000 0.242 357 G HA3 0.340 4.301 3.960 0.002 0.000 0.242 357 G C 0.887 175.843 174.900 0.092 0.000 1.247 357 G CA -0.106 45.053 45.100 0.098 0.000 0.840 357 G HN 0.938 nan 8.290 nan 0.000 0.578 358 A N 0.884 123.665 122.820 -0.066 0.000 1.927 358 A HA -0.144 4.177 4.320 0.002 0.000 0.220 358 A C 1.514 179.064 177.584 -0.057 0.000 1.185 358 A CA 1.586 53.517 52.037 -0.177 0.000 0.639 358 A CB -0.412 18.287 19.000 -0.502 0.000 0.820 358 A HN 0.665 nan 8.150 nan 0.000 0.451 359 H N -0.898 118.290 119.070 0.197 0.000 2.490 359 H HA 0.213 4.771 4.556 0.002 0.000 0.285 359 H C 0.111 175.550 175.328 0.185 0.000 1.127 359 H CA -0.314 55.823 56.048 0.149 0.000 0.993 359 H CB -0.076 29.724 29.762 0.063 0.000 1.653 359 H HN 0.403 nan 8.280 nan 0.000 0.557 360 D N 0.293 120.931 120.400 0.397 0.000 2.144 360 D HA -0.137 4.504 4.640 0.002 0.000 0.199 360 D C 1.744 178.279 176.300 0.391 0.000 0.984 360 D CA 1.295 55.505 54.000 0.350 0.000 0.834 360 D CB -0.045 40.973 40.800 0.364 0.000 0.955 360 D HN 0.765 nan 8.370 nan 0.000 0.465 361 H N -2.174 117.058 119.070 0.270 0.000 2.524 361 H HA 0.267 4.824 4.556 0.002 0.000 0.280 361 H C -0.466 175.088 175.328 0.377 0.000 1.018 361 H CA -0.329 55.973 56.048 0.424 0.000 1.165 361 H CB 0.224 30.068 29.762 0.138 0.000 1.411 361 H HN -0.204 nan 8.280 nan 0.000 0.569 362 D N 0.979 121.251 120.400 -0.213 0.000 2.446 362 D HA 0.090 4.731 4.640 0.002 0.000 0.251 362 D C 0.271 176.578 176.300 0.012 0.000 1.137 362 D CA -0.670 53.224 54.000 -0.176 0.000 0.890 362 D CB 1.036 41.639 40.800 -0.328 0.000 1.071 362 D HN 0.206 nan 8.370 nan 0.000 0.528 363 L N 3.178 124.450 121.223 0.081 0.000 2.551 363 L HA 0.035 4.376 4.340 0.002 0.000 0.228 363 L C 1.913 178.901 176.870 0.197 0.000 1.153 363 L CA 0.427 55.331 54.840 0.107 0.000 0.851 363 L CB -0.274 41.854 42.059 0.115 0.000 0.959 363 L HN 0.438 nan 8.230 nan 0.000 0.451 364 L N -1.246 120.056 121.223 0.131 0.000 2.179 364 L HA -0.032 4.309 4.340 0.002 0.000 0.208 364 L C 1.852 178.766 176.870 0.073 0.000 1.096 364 L CA 1.705 56.613 54.840 0.114 0.000 0.779 364 L CB -0.217 41.874 42.059 0.054 0.000 0.922 364 L HN 0.216 nan 8.230 nan 0.000 0.443 365 L N -1.214 120.013 121.223 0.008 0.000 2.749 365 L HA 0.155 4.496 4.340 0.002 0.000 0.242 365 L C 1.420 178.319 176.870 0.050 0.000 1.103 365 L CA 0.145 54.963 54.840 -0.037 0.000 0.906 365 L CB -0.298 41.587 42.059 -0.289 0.000 1.228 365 L HN 0.264 nan 8.230 nan 0.000 0.517 366 N N 0.587 119.350 118.700 0.105 0.000 2.571 366 N HA -0.120 4.622 4.740 0.002 0.000 0.189 366 N C 0.254 175.862 175.510 0.163 0.000 1.154 366 N CA 0.324 53.469 53.050 0.159 0.000 0.907 366 N CB -0.096 38.492 38.487 0.169 0.000 0.977 366 N HN 0.201 nan 8.380 nan 0.000 0.449 372 L N 0.974 122.228 121.223 0.051 0.000 2.334 372 L HA 0.762 5.103 4.340 0.002 0.000 0.273 372 L C -2.063 174.843 176.870 0.060 0.000 1.013 372 L CA -2.072 52.800 54.840 0.054 0.000 0.816 372 L CB 1.882 43.957 42.059 0.027 0.000 1.278 372 L HN 0.345 nan 8.230 nan 0.000 0.431 373 P HA 0.253 nan 4.420 nan 0.000 0.272 373 P C -0.827 176.447 177.300 -0.043 0.000 1.230 373 P CA 0.006 63.128 63.100 0.038 0.000 0.788 373 P CB 0.461 32.191 31.700 0.051 0.000 0.949 374 I N 1.060 121.584 120.570 -0.078 0.000 2.365 374 I HA 0.637 4.808 4.170 0.002 0.000 0.291 374 I C 0.979 177.003 176.117 -0.154 0.000 1.004 374 I CA 0.682 61.930 61.300 -0.087 0.000 1.311 374 I CB 0.777 38.741 38.000 -0.060 0.000 1.401 374 I HN 0.595 nan 8.210 nan 0.000 0.491 375 G N 4.405 113.127 108.800 -0.132 0.000 2.369 375 G HA2 0.018 3.979 3.960 0.002 0.000 0.307 375 G HA3 0.018 3.979 3.960 0.002 0.000 0.307 375 G C -1.443 173.378 174.900 -0.131 0.000 1.327 375 G CA -1.028 43.975 45.100 -0.162 0.000 0.963 375 G HN 0.523 nan 8.290 nan 0.000 0.590 376 E N 0.761 120.879 120.200 -0.137 0.000 2.166 376 E HA 0.322 4.674 4.350 0.002 0.000 0.279 376 E C 0.353 176.907 176.600 -0.077 0.000 1.095 376 E CA -0.116 56.226 56.400 -0.097 0.000 0.888 376 E CB 0.668 30.307 29.700 -0.102 0.000 1.041 376 E HN 0.389 nan 8.360 nan 0.000 0.414 377 R N 3.585 124.061 120.500 -0.039 0.000 2.421 377 R HA 0.276 4.617 4.340 0.002 0.000 0.305 377 R C 0.255 176.574 176.300 0.032 0.000 1.039 377 R CA 0.203 56.298 56.100 -0.007 0.000 1.003 377 R CB -0.122 30.178 30.300 0.001 0.000 0.959 377 R HN 0.549 nan 8.270 nan 0.000 0.427 378 I N -0.931 119.678 120.570 0.066 0.000 2.913 378 I HA 0.524 4.695 4.170 0.002 0.000 0.302 378 I C -0.855 175.364 176.117 0.170 0.000 1.246 378 I CA -1.213 60.169 61.300 0.137 0.000 1.010 378 I CB 2.097 40.226 38.000 0.214 0.000 1.259 378 I HN 0.396 nan 8.210 nan 0.000 0.434 379 I N 4.169 124.853 120.570 0.190 0.000 2.412 379 I HA 0.466 4.638 4.170 0.002 0.000 0.296 379 I C -0.741 175.547 176.117 0.286 0.000 0.987 379 I CA -1.098 60.324 61.300 0.204 0.000 1.180 379 I CB 2.113 40.191 38.000 0.129 0.000 1.340 379 I HN 0.323 nan 8.210 nan 0.000 0.455 380 V N 5.890 126.013 119.914 0.348 0.000 2.350 380 V HA 0.698 4.820 4.120 0.002 0.000 0.285 380 V C 0.096 176.396 176.094 0.344 0.000 1.014 380 V CA -0.263 62.300 62.300 0.438 0.000 0.831 380 V CB 1.203 33.366 31.823 0.567 0.000 1.000 380 V HN 0.881 nan 8.190 nan 0.000 0.433 381 A N 3.653 126.543 122.820 0.117 0.000 2.485 381 A HA 1.094 5.416 4.320 0.002 0.000 0.292 381 A C 0.009 177.371 177.584 -0.370 0.000 1.147 381 A CA -0.142 51.707 52.037 -0.314 0.000 0.750 381 A CB 2.236 21.147 19.000 -0.148 0.000 1.331 381 A HN 1.474 nan 8.150 nan 0.000 0.419 382 G N -0.593 107.813 108.800 -0.657 0.000 2.321 382 G HA2 0.508 4.469 3.960 0.002 0.000 0.296 382 G HA3 0.508 4.469 3.960 0.002 0.000 0.296 382 G C -1.578 173.270 174.900 -0.086 0.000 1.287 382 G CA -0.703 44.287 45.100 -0.184 0.000 0.846 382 G HN 0.760 nan 8.290 nan 0.000 0.508 383 R N -0.917 119.551 120.500 -0.054 0.000 2.803 383 R HA 0.707 5.048 4.340 0.002 0.000 0.276 383 R C -1.209 175.039 176.300 -0.087 0.000 0.978 383 R CA -0.644 55.290 56.100 -0.277 0.000 0.939 383 R CB 2.249 32.202 30.300 -0.579 0.000 1.179 383 R HN 0.384 nan 8.270 nan 0.000 0.472 384 V N 4.926 124.793 119.914 -0.077 0.000 2.357 384 V HA 0.386 4.507 4.120 0.002 0.000 0.284 384 V C -0.067 175.991 176.094 -0.060 0.000 1.018 384 V CA -0.524 61.755 62.300 -0.036 0.000 0.841 384 V CB 1.180 33.014 31.823 0.019 0.000 0.991 384 V HN 0.593 nan 8.190 nan 0.000 0.437 385 V N 1.615 121.497 119.914 -0.052 0.000 3.141 385 V HA 0.857 4.978 4.120 0.002 0.000 0.312 385 V C -0.704 175.394 176.094 0.007 0.000 1.157 385 V CA -0.834 61.450 62.300 -0.027 0.000 1.041 385 V CB 2.328 34.124 31.823 -0.044 0.000 1.071 385 V HN 0.756 nan 8.190 nan 0.000 0.441 386 D N 0.454 120.879 120.400 0.043 0.000 2.478 386 D HA 0.276 4.917 4.640 0.002 0.000 0.263 386 D C 0.760 177.068 176.300 0.013 0.000 1.153 386 D CA -0.393 53.649 54.000 0.070 0.000 1.038 386 D CB 1.088 41.982 40.800 0.157 0.000 1.120 386 D HN 0.633 nan 8.370 nan 0.000 0.564 387 Q N -1.274 118.496 119.800 -0.051 0.000 2.364 387 Q HA -0.152 4.190 4.340 0.002 0.000 0.209 387 Q C 0.811 176.645 176.000 -0.278 0.000 0.977 387 Q CA 1.183 56.861 55.803 -0.209 0.000 0.885 387 Q CB -0.320 28.227 28.738 -0.318 0.000 0.941 387 Q HN 0.519 nan 8.270 nan 0.000 0.464 388 Y N -0.901 119.393 120.300 -0.010 0.000 2.490 388 Y HA 0.167 4.719 4.550 0.003 0.000 0.281 388 Y C 1.608 177.499 175.900 -0.016 0.000 1.174 388 Y CA 0.517 58.608 58.100 -0.014 0.000 1.295 388 Y CB 0.505 38.958 38.460 -0.012 0.000 1.062 388 Y HN 0.194 nan 8.280 nan 0.000 0.522 389 G N 0.434 109.280 108.800 0.077 0.000 2.176 389 G HA2 -0.332 3.629 3.960 0.002 0.000 0.253 389 G HA3 -0.332 3.629 3.960 0.002 0.000 0.253 389 G C 0.387 175.314 174.900 0.045 0.000 0.979 389 G CA 0.150 45.273 45.100 0.039 0.000 0.641 389 G HN 0.356 nan 8.290 nan 0.000 0.530 390 K N 1.314 121.762 120.400 0.080 0.000 2.322 390 K HA 0.469 4.790 4.320 0.002 0.000 0.283 390 K C -2.319 174.300 176.600 0.031 0.000 1.042 390 K CA -1.703 54.618 56.287 0.056 0.000 0.958 390 K CB 0.925 33.464 32.500 0.065 0.000 0.984 390 K HN 0.054 nan 8.250 nan 0.000 0.473 391 P HA -0.025 nan 4.420 nan 0.000 0.269 391 P C -1.216 176.089 177.300 0.008 0.000 1.215 391 P CA -0.411 62.675 63.100 -0.023 0.000 0.780 391 P CB 0.756 32.439 31.700 -0.028 0.000 0.898 392 V N 4.508 124.423 119.914 0.003 0.000 2.284 392 V HA 0.293 4.414 4.120 0.002 0.000 0.274 392 V C -2.077 174.039 176.094 0.036 0.000 1.023 392 V CA -1.854 60.468 62.300 0.036 0.000 0.808 392 V CB 0.978 32.832 31.823 0.052 0.000 1.035 392 V HN 0.545 nan 8.190 nan 0.000 0.445 393 P HA 0.293 nan 4.420 nan 0.000 0.282 393 P C -0.092 177.244 177.300 0.060 0.000 1.249 393 P CA -0.349 62.779 63.100 0.047 0.000 0.806 393 P CB 0.367 32.094 31.700 0.044 0.000 0.984 394 N N -2.173 116.566 118.700 0.064 0.000 2.725 394 N HA -0.153 4.588 4.740 0.002 0.000 0.251 394 N C -0.352 175.226 175.510 0.113 0.000 1.031 394 N CA 0.862 53.961 53.050 0.081 0.000 0.720 394 N CB -1.643 36.889 38.487 0.074 0.000 0.930 394 N HN 0.436 nan 8.380 nan 0.000 0.543 395 T N 0.237 114.857 114.554 0.109 0.000 2.929 395 T HA 0.540 4.891 4.350 0.002 0.000 0.284 395 T C -0.363 174.429 174.700 0.153 0.000 1.014 395 T CA -0.716 61.470 62.100 0.144 0.000 1.051 395 T CB 0.993 69.927 68.868 0.109 0.000 1.028 395 T HN 0.219 nan 8.240 nan 0.000 0.485 396 L N 5.650 126.998 121.223 0.209 0.000 2.281 396 L HA 0.547 4.889 4.340 0.002 0.000 0.285 396 L C -0.939 175.987 176.870 0.094 0.000 1.074 396 L CA 0.043 54.965 54.840 0.138 0.000 0.817 396 L CB 0.495 42.563 42.059 0.015 0.000 1.168 396 L HN 0.362 nan 8.230 nan 0.000 0.434 397 V N 4.976 124.951 119.914 0.102 0.000 2.417 397 V HA 0.532 4.654 4.120 0.002 0.000 0.291 397 V C -0.268 175.940 176.094 0.190 0.000 1.024 397 V CA -0.711 61.676 62.300 0.145 0.000 0.861 397 V CB 1.513 33.413 31.823 0.129 0.000 0.985 397 V HN 0.758 nan 8.190 nan 0.000 0.436 398 E N 4.505 124.750 120.200 0.075 0.000 2.266 398 E HA 0.792 5.144 4.350 0.002 0.000 0.268 398 E C -0.866 175.610 176.600 -0.207 0.000 0.879 398 E CA -0.786 55.615 56.400 0.002 0.000 0.762 398 E CB 2.420 32.158 29.700 0.064 0.000 1.199 398 E HN 0.770 nan 8.360 nan 0.000 0.422 399 M N 0.621 119.983 119.600 -0.396 0.000 2.531 399 M HA 0.778 5.259 4.480 0.002 0.000 0.286 399 M C -1.844 174.388 176.300 -0.114 0.000 1.232 399 M CA -0.648 54.278 55.300 -0.624 0.000 0.877 399 M CB 1.318 33.042 32.600 -1.460 0.000 1.726 399 M HN 0.559 nan 8.290 nan 0.000 0.463 400 W N 0.690 121.818 121.300 -0.286 0.000 3.167 400 W HA 0.841 5.503 4.660 0.003 0.000 0.324 400 W C -1.815 174.687 176.519 -0.028 0.000 1.230 400 W CA -0.519 56.733 57.345 -0.155 0.000 1.184 400 W CB 0.912 30.303 29.460 -0.114 0.000 1.414 400 W HN 1.169 nan 8.180 nan 0.000 0.551 401 Q N 1.445 121.286 119.800 0.068 0.000 2.804 401 Q HA 0.755 5.096 4.340 0.002 0.000 0.302 401 Q C -1.290 174.543 176.000 -0.278 0.000 0.885 401 Q CA -1.196 54.548 55.803 -0.098 0.000 0.759 401 Q CB 1.399 30.055 28.738 -0.136 0.000 1.465 401 Q HN 0.925 nan 8.270 nan 0.000 0.432 402 A N 1.011 123.362 122.820 -0.782 0.000 2.249 402 A HA 0.570 4.891 4.320 0.002 0.000 0.281 402 A C -0.133 177.327 177.584 -0.205 0.000 1.127 402 A CA 0.066 51.593 52.037 -0.850 0.000 0.833 402 A CB -0.070 18.299 19.000 -1.052 0.000 1.140 402 A HN 0.837 nan 8.150 nan 0.000 0.502 403 N N -1.006 117.622 118.700 -0.120 0.000 2.443 403 N HA 0.410 5.152 4.740 0.002 0.000 0.294 403 N C 0.901 176.259 175.510 -0.254 0.000 1.289 403 N CA 0.229 53.156 53.050 -0.205 0.000 0.966 403 N CB -0.116 38.326 38.487 -0.076 0.000 1.122 403 N HN 0.599 nan 8.380 nan 0.000 0.569 404 A N -1.415 121.221 122.820 -0.307 0.000 2.024 404 A HA 0.051 4.372 4.320 0.002 0.000 0.220 404 A C 1.808 179.336 177.584 -0.093 0.000 1.164 404 A CA 1.690 53.600 52.037 -0.212 0.000 0.643 404 A CB -1.482 17.383 19.000 -0.225 0.000 0.806 404 A HN 0.807 nan 8.150 nan 0.000 0.451 405 G N -2.218 106.561 108.800 -0.036 0.000 3.042 405 G HA2 0.389 4.350 3.960 0.002 0.000 0.212 405 G HA3 0.389 4.350 3.960 0.002 0.000 0.212 405 G C 1.014 176.044 174.900 0.216 0.000 1.166 405 G CA 0.455 45.595 45.100 0.067 0.000 0.767 405 G HN 1.613 nan 8.290 nan 0.000 0.546 406 G N -0.413 108.480 108.800 0.156 0.000 2.165 406 G HA2 -0.208 3.753 3.960 0.002 0.000 0.226 406 G HA3 -0.208 3.753 3.960 0.002 0.000 0.226 406 G C 0.106 175.260 174.900 0.424 0.000 1.035 406 G CA 0.136 45.401 45.100 0.275 0.000 0.744 406 G HN 0.681 nan 8.290 nan 0.000 0.501 407 R N -0.263 120.359 120.500 0.203 0.000 2.387 407 R HA 0.701 5.042 4.340 0.002 0.000 0.314 407 R C -0.535 175.789 176.300 0.040 0.000 0.958 407 R CA -1.023 55.222 56.100 0.243 0.000 0.846 407 R CB 0.426 30.822 30.300 0.160 0.000 1.147 407 R HN 0.154 nan 8.270 nan 0.000 0.447 408 Y N 2.134 122.510 120.300 0.126 0.000 2.320 408 Y HA 0.374 4.925 4.550 0.002 0.000 0.324 408 Y C 0.838 176.786 175.900 0.079 0.000 1.190 408 Y CA -0.405 57.731 58.100 0.060 0.000 1.215 408 Y CB 1.332 39.788 38.460 -0.008 0.000 1.221 408 Y HN 0.391 nan 8.280 nan 0.000 0.486 409 R N 3.458 124.068 120.500 0.183 0.000 3.701 409 R HA 0.111 4.453 4.340 0.002 0.000 0.210 409 R C -1.215 175.171 176.300 0.143 0.000 1.598 409 R CA 0.072 56.219 56.100 0.079 0.000 1.427 409 R CB -0.562 29.679 30.300 -0.098 0.000 1.339 409 R HN 0.646 nan 8.270 nan 0.000 0.720 410 H N 1.216 120.335 119.070 0.082 0.000 2.894 410 H HA 0.155 4.712 4.556 0.002 0.000 0.367 410 H C -0.029 175.326 175.328 0.045 0.000 1.144 410 H CA -0.600 55.471 56.048 0.038 0.000 1.180 410 H CB 1.549 31.314 29.762 0.005 0.000 1.758 410 H HN 0.214 nan 8.280 nan 0.000 0.541 411 K N 2.237 122.551 120.400 -0.143 0.000 2.052 411 K HA -0.229 4.092 4.320 0.002 0.000 0.215 411 K C 1.065 177.791 176.600 0.211 0.000 1.053 411 K CA 2.393 58.676 56.287 -0.005 0.000 0.934 411 K CB -0.060 32.357 32.500 -0.139 0.000 0.717 411 K HN 0.605 nan 8.250 nan 0.000 0.450 412 N N 0.773 119.770 118.700 0.496 0.000 2.571 412 N HA -0.086 4.655 4.740 0.002 0.000 0.189 412 N C -0.086 175.548 175.510 0.206 0.000 1.154 412 N CA -0.122 53.100 53.050 0.286 0.000 0.907 412 N CB 0.090 38.704 38.487 0.212 0.000 0.977 412 N HN 0.132 nan 8.380 nan 0.000 0.449 413 D N 0.908 121.458 120.400 0.250 0.000 2.365 413 D HA 0.106 4.748 4.640 0.002 0.000 0.237 413 D C 0.376 176.830 176.300 0.255 0.000 1.190 413 D CA -0.345 53.819 54.000 0.273 0.000 0.867 413 D CB 0.544 41.545 40.800 0.335 0.000 1.050 413 D HN -0.099 nan 8.370 nan 0.000 0.491 414 R N 3.147 123.789 120.500 0.238 0.000 2.427 414 R HA 0.031 4.373 4.340 0.002 0.000 0.262 414 R C -0.053 176.376 176.300 0.215 0.000 0.943 414 R CA -0.534 55.675 56.100 0.181 0.000 1.081 414 R CB -0.979 29.398 30.300 0.128 0.000 1.166 414 R HN 0.459 nan 8.270 nan 0.000 0.534 415 Y N 2.477 122.860 120.300 0.137 0.000 2.712 415 Y HA -0.102 4.449 4.550 0.002 0.000 0.333 415 Y C 1.609 177.559 175.900 0.083 0.000 1.225 415 Y CA -0.620 57.530 58.100 0.083 0.000 1.499 415 Y CB 0.678 39.215 38.460 0.128 0.000 1.288 415 Y HN 0.106 nan 8.280 nan 0.000 0.575 416 L N 4.095 125.145 121.223 -0.289 0.000 2.549 416 L HA 0.223 4.564 4.340 0.002 0.000 0.229 416 L C 0.687 177.274 176.870 -0.472 0.000 1.158 416 L CA 0.634 55.287 54.840 -0.312 0.000 0.842 416 L CB -0.640 41.316 42.059 -0.170 0.000 0.952 416 L HN 0.640 nan 8.230 nan 0.000 0.452 417 A N 1.842 124.134 122.820 -0.880 0.000 2.401 417 A HA 0.530 4.851 4.320 0.002 0.000 0.259 417 A C -2.177 175.298 177.584 -0.182 0.000 1.103 417 A CA -1.329 50.425 52.037 -0.471 0.000 0.789 417 A CB -0.375 18.357 19.000 -0.446 0.000 1.035 417 A HN 0.233 nan 8.150 nan 0.000 0.491 418 P HA 0.227 nan 4.420 nan 0.000 0.272 418 P C -0.292 177.007 177.300 -0.001 0.000 1.223 418 P CA -0.121 62.957 63.100 -0.036 0.000 0.784 418 P CB 0.562 32.246 31.700 -0.026 0.000 0.923 419 L N 1.308 122.544 121.223 0.022 0.000 2.475 419 L HA 0.221 4.562 4.340 0.002 0.000 0.253 419 L C 1.083 177.976 176.870 0.038 0.000 1.198 419 L CA 0.131 54.994 54.840 0.039 0.000 0.814 419 L CB 0.156 42.243 42.059 0.046 0.000 1.134 419 L HN 0.379 nan 8.230 nan 0.000 0.478 420 D N 1.060 121.492 120.400 0.054 0.000 2.414 420 D HA 0.220 4.861 4.640 0.002 0.000 0.232 420 D C -1.900 174.471 176.300 0.118 0.000 1.070 420 D CA -1.933 52.111 54.000 0.073 0.000 0.839 420 D CB 1.963 42.804 40.800 0.068 0.000 1.079 420 D HN 0.116 nan 8.370 nan 0.000 0.521 421 P HA -0.134 nan 4.420 nan 0.000 0.217 421 P C 0.154 177.631 177.300 0.295 0.000 1.151 421 P CA 1.283 64.494 63.100 0.185 0.000 0.849 421 P CB 0.237 32.011 31.700 0.122 0.000 0.787 422 N N -2.520 116.333 118.700 0.254 0.000 2.276 422 N HA 0.155 4.896 4.740 0.002 0.000 0.212 422 N C -0.521 175.237 175.510 0.413 0.000 1.127 422 N CA -0.113 53.135 53.050 0.330 0.000 0.834 422 N CB -0.144 38.461 38.487 0.198 0.000 1.014 422 N HN 0.079 nan 8.380 nan 0.000 0.491 423 F N -0.796 119.168 119.950 0.023 0.000 2.547 423 F HA 0.596 5.125 4.527 0.002 0.000 0.316 423 F C 0.954 176.271 175.800 -0.806 0.000 1.121 423 F CA -1.034 56.835 58.000 -0.219 0.000 0.911 423 F CB 1.436 40.349 39.000 -0.145 0.000 1.179 423 F HN -0.074 nan 8.300 nan 0.000 0.443 424 G N 1.705 109.658 108.800 -1.412 0.000 2.641 424 G HA2 0.388 4.349 3.960 0.002 0.000 0.211 424 G HA3 0.388 4.349 3.960 0.002 0.000 0.211 424 G C 0.928 175.258 174.900 -0.950 0.000 1.190 424 G CA 0.306 44.618 45.100 -1.313 0.000 0.842 424 G HN 1.713 nan 8.290 nan 0.000 0.585 425 G N -1.544 106.582 108.800 -1.124 0.000 2.154 425 G HA2 -0.042 3.919 3.960 0.002 0.000 0.186 425 G HA3 -0.042 3.919 3.960 0.002 0.000 0.186 425 G C -0.202 174.548 174.900 -0.250 0.000 1.000 425 G CA 0.046 44.734 45.100 -0.685 0.000 0.664 425 G HN 0.991 nan 8.290 nan 0.000 0.513 426 V N -0.064 119.719 119.914 -0.218 0.000 2.604 426 V HA 0.951 5.072 4.120 0.002 0.000 0.305 426 V C 0.600 176.647 176.094 -0.078 0.000 1.043 426 V CA 0.019 62.268 62.300 -0.085 0.000 0.888 426 V CB 1.808 33.599 31.823 -0.053 0.000 0.995 426 V HN 1.091 nan 8.190 nan 0.000 0.429 427 G N 3.453 112.189 108.800 -0.107 0.000 2.690 427 G HA2 0.862 4.823 3.960 0.002 0.000 0.293 427 G HA3 0.862 4.823 3.960 0.002 0.000 0.293 427 G C -1.326 173.583 174.900 0.015 0.000 1.399 427 G CA -0.937 44.138 45.100 -0.040 0.000 0.890 427 G HN 0.905 nan 8.290 nan 0.000 0.485 428 R N -1.765 118.954 120.500 0.365 0.000 2.710 428 R HA 0.847 5.188 4.340 0.002 0.000 0.270 428 R C -0.837 175.705 176.300 0.404 0.000 1.021 428 R CA -0.760 55.583 56.100 0.405 0.000 0.889 428 R CB 1.420 31.895 30.300 0.291 0.000 1.243 428 R HN 1.536 nan 8.270 nan 0.000 0.464 429 C N 0.306 119.678 119.300 0.119 0.000 3.197 429 C HA 0.639 5.100 4.460 0.002 0.000 0.343 429 C C -1.915 172.877 174.990 -0.331 0.000 1.291 429 C CA -0.906 57.917 59.018 -0.325 0.000 1.191 429 C CB 0.914 28.456 27.740 -0.331 0.000 1.444 429 C HN 0.888 nan 8.230 nan 0.000 0.468 430 L N 2.797 123.745 121.223 -0.458 0.000 2.331 430 L HA 0.773 5.115 4.340 0.002 0.000 0.275 430 L C 1.192 178.011 176.870 -0.085 0.000 1.022 430 L CA 0.722 55.447 54.840 -0.190 0.000 0.812 430 L CB 2.101 44.043 42.059 -0.196 0.000 1.257 430 L HN 1.078 nan 8.230 nan 0.000 0.435 431 T N -1.159 113.405 114.554 0.015 0.000 2.868 431 T HA 0.388 4.739 4.350 0.002 0.000 0.292 431 T C -0.051 174.677 174.700 0.046 0.000 1.028 431 T CA -0.763 61.375 62.100 0.063 0.000 1.059 431 T CB 0.726 69.647 68.868 0.088 0.000 0.991 431 T HN 0.619 nan 8.240 nan 0.000 0.531 432 D N 0.530 120.973 120.400 0.072 0.000 2.440 432 D HA 0.220 4.861 4.640 0.002 0.000 0.269 432 D C 1.259 177.602 176.300 0.072 0.000 1.249 432 D CA -0.771 53.271 54.000 0.069 0.000 1.055 432 D CB -0.156 40.694 40.800 0.083 0.000 1.104 432 D HN 0.370 nan 8.370 nan 0.000 0.561 433 S N -1.363 114.379 115.700 0.070 0.000 2.469 433 S HA -0.113 4.359 4.470 0.002 0.000 0.238 433 S C 0.883 175.524 174.600 0.069 0.000 0.998 433 S CA 0.783 59.020 58.200 0.062 0.000 0.957 433 S CB -0.290 62.942 63.200 0.054 0.000 0.764 433 S HN 0.466 nan 8.310 nan 0.000 0.514 434 D N -0.163 120.302 120.400 0.109 0.000 2.349 434 D HA 0.207 4.848 4.640 0.002 0.000 0.214 434 D C 1.246 177.529 176.300 -0.029 0.000 1.063 434 D CA 0.464 54.537 54.000 0.123 0.000 0.847 434 D CB 0.530 41.529 40.800 0.331 0.000 0.933 434 D HN 0.469 nan 8.370 nan 0.000 0.513 435 G N 1.031 109.812 108.800 -0.033 0.000 2.136 435 G HA2 -0.291 3.670 3.960 0.002 0.000 0.242 435 G HA3 -0.291 3.670 3.960 0.002 0.000 0.242 435 G C -0.091 174.682 174.900 -0.211 0.000 0.989 435 G CA -0.033 44.996 45.100 -0.118 0.000 0.682 435 G HN 0.280 nan 8.290 nan 0.000 0.522 436 Y N -0.187 120.146 120.300 0.054 0.000 2.335 436 Y HA 0.640 5.191 4.550 0.002 0.000 0.323 436 Y C 0.615 176.556 175.900 0.069 0.000 1.224 436 Y CA -0.314 57.804 58.100 0.030 0.000 1.241 436 Y CB 0.987 39.424 38.460 -0.038 0.000 1.235 436 Y HN 0.451 nan 8.280 nan 0.000 0.492 437 Y N -1.138 119.234 120.300 0.120 0.000 2.644 437 Y HA 0.835 5.386 4.550 0.002 0.000 0.338 437 Y C -1.012 174.869 175.900 -0.032 0.000 1.119 437 Y CA -1.423 56.653 58.100 -0.039 0.000 1.060 437 Y CB 1.800 40.226 38.460 -0.057 0.000 1.294 437 Y HN 0.509 nan 8.280 nan 0.000 0.472 438 S N 0.875 116.459 115.700 -0.194 0.000 2.580 438 S HA 0.756 5.227 4.470 0.002 0.000 0.281 438 S C -2.103 172.359 174.600 -0.230 0.000 1.129 438 S CA -0.750 57.349 58.200 -0.170 0.000 0.862 438 S CB 0.797 63.959 63.200 -0.064 0.000 1.090 438 S HN 0.710 nan 8.310 nan 0.000 0.451 439 F N 0.943 121.087 119.950 0.323 0.000 2.620 439 F HA 0.778 5.306 4.527 0.002 0.000 0.320 439 F C 0.265 176.175 175.800 0.184 0.000 1.069 439 F CA -0.782 57.379 58.000 0.269 0.000 0.953 439 F CB 1.999 41.154 39.000 0.259 0.000 1.322 439 F HN 0.797 nan 8.300 nan 0.000 0.479 440 R N 0.919 121.616 120.500 0.328 0.000 2.538 440 R HA 0.674 5.016 4.340 0.002 0.000 0.292 440 R C -1.261 175.151 176.300 0.186 0.000 1.008 440 R CA -0.025 56.194 56.100 0.198 0.000 0.896 440 R CB 2.128 32.488 30.300 0.099 0.000 1.187 440 R HN 0.918 nan 8.270 nan 0.000 0.440 441 T N 2.782 117.441 114.554 0.174 0.000 2.630 441 T HA 0.512 4.863 4.350 0.002 0.000 0.300 441 T C -1.430 173.311 174.700 0.068 0.000 1.261 441 T CA -0.511 61.697 62.100 0.180 0.000 1.060 441 T CB 0.692 69.686 68.868 0.209 0.000 1.670 441 T HN 0.533 nan 8.240 nan 0.000 0.473 442 I N -0.015 120.529 120.570 -0.043 0.000 2.603 442 I HA 0.719 4.890 4.170 0.002 0.000 0.300 442 I C -0.360 175.630 176.117 -0.212 0.000 1.017 442 I CA -1.063 60.120 61.300 -0.194 0.000 1.098 442 I CB 1.595 39.364 38.000 -0.385 0.000 1.279 442 I HN 0.605 nan 8.210 nan 0.000 0.437 443 K N 6.016 126.266 120.400 -0.249 0.000 2.383 443 K HA 0.358 4.679 4.320 0.002 0.000 0.286 443 K C -2.255 174.147 176.600 -0.331 0.000 1.051 443 K CA -1.432 54.626 56.287 -0.382 0.000 0.974 443 K CB 0.493 32.676 32.500 -0.528 0.000 0.968 443 K HN 0.508 nan 8.250 nan 0.000 0.475 444 P HA 0.068 nan 4.420 nan 0.000 0.272 444 P C -0.243 176.959 177.300 -0.162 0.000 1.230 444 P CA -0.344 62.625 63.100 -0.218 0.000 0.788 444 P CB 0.876 32.445 31.700 -0.219 0.000 0.949 445 G N 1.149 109.896 108.800 -0.089 0.000 2.477 445 G HA2 0.535 4.497 3.960 0.002 0.000 0.304 445 G HA3 0.535 4.497 3.960 0.002 0.000 0.304 445 G C -2.715 172.262 174.900 0.128 0.000 1.175 445 G CA -1.610 43.501 45.100 0.018 0.000 0.907 445 G HN 0.302 nan 8.290 nan 0.000 0.509 446 P HA 0.191 nan 4.420 nan 0.000 0.272 446 P C -1.381 176.189 177.300 0.450 0.000 1.223 446 P CA -0.050 63.252 63.100 0.337 0.000 0.784 446 P CB 0.515 32.396 31.700 0.302 0.000 0.923 447 Y N 3.079 123.549 120.300 0.283 0.000 2.361 447 Y HA 0.454 5.005 4.550 0.002 0.000 0.337 447 Y C -2.685 173.160 175.900 -0.092 0.000 0.965 447 Y CA -2.798 55.330 58.100 0.047 0.000 1.091 447 Y CB 1.832 40.401 38.460 0.181 0.000 1.182 447 Y HN 0.270 nan 8.280 nan 0.000 0.450 448 P HA 0.205 nan 4.420 nan 0.000 0.285 448 P C -1.258 175.546 177.300 -0.826 0.000 1.259 448 P CA 0.088 62.361 63.100 -1.378 0.000 0.794 448 P CB 0.798 31.278 31.700 -2.033 0.000 0.940 449 W N 2.429 123.319 121.300 -0.684 0.000 3.083 449 W HA 0.473 5.134 4.660 0.001 0.000 0.333 449 W C -0.992 175.383 176.519 -0.240 0.000 1.217 449 W CA -1.382 55.744 57.345 -0.365 0.000 1.170 449 W CB 0.588 30.005 29.460 -0.073 0.000 1.437 449 W HN 0.205 nan 8.180 nan 0.000 0.557 450 R N 2.789 123.174 120.500 -0.193 0.000 2.429 450 R HA 0.107 4.449 4.340 0.002 0.000 0.302 450 R C -0.068 175.982 176.300 -0.417 0.000 1.268 450 R CA 0.199 56.122 56.100 -0.295 0.000 1.090 450 R CB 0.118 30.335 30.300 -0.138 0.000 1.102 450 R HN 0.553 nan 8.270 nan 0.000 0.522 451 N N 1.050 119.311 118.700 -0.732 0.000 2.927 451 N HA 0.139 4.881 4.740 0.002 0.000 0.156 451 N C 0.522 175.780 175.510 -0.420 0.000 1.474 451 N CA 0.227 52.852 53.050 -0.709 0.000 1.124 451 N CB 0.178 37.782 38.487 -1.471 0.000 1.132 451 N HN 0.353 nan 8.380 nan 0.000 0.444 452 G N -0.344 108.196 108.800 -0.433 0.000 2.621 452 G HA2 0.307 4.268 3.960 0.002 0.000 0.271 452 G HA3 0.307 4.268 3.960 0.002 0.000 0.271 452 G C -1.838 172.918 174.900 -0.241 0.000 1.236 452 G CA -0.737 44.220 45.100 -0.238 0.000 0.958 452 G HN 0.371 nan 8.290 nan 0.000 0.512 453 P HA 0.015 nan 4.420 nan 0.000 0.234 453 P C 0.332 177.565 177.300 -0.112 0.000 1.167 453 P CA 0.995 64.022 63.100 -0.122 0.000 0.763 453 P CB 0.358 32.017 31.700 -0.069 0.000 0.835 454 N N -0.407 118.229 118.700 -0.106 0.000 2.635 454 N HA 0.053 4.794 4.740 0.002 0.000 0.252 454 N C -1.563 173.986 175.510 0.065 0.000 1.589 454 N CA -0.159 52.891 53.050 -0.000 0.000 0.828 454 N CB -0.192 38.359 38.487 0.107 0.000 1.403 454 N HN -0.298 nan 8.380 nan 0.000 0.518 455 D N 0.290 120.583 120.400 -0.179 0.000 2.193 455 D HA 0.448 5.089 4.640 0.002 0.000 0.249 455 D C -0.597 175.663 176.300 -0.065 0.000 1.034 455 D CA 0.363 54.310 54.000 -0.087 0.000 0.902 455 D CB 0.793 41.353 40.800 -0.400 0.000 1.182 455 D HN 0.223 nan 8.370 nan 0.000 0.436 456 W N 1.276 122.715 121.300 0.231 0.000 3.042 456 W HA 0.288 4.949 4.660 0.002 0.000 0.337 456 W C 0.010 176.683 176.519 0.257 0.000 1.086 456 W CA -0.881 56.617 57.345 0.256 0.000 1.236 456 W CB 1.077 30.593 29.460 0.093 0.000 1.381 456 W HN -0.115 nan 8.180 nan 0.000 0.472 457 R N 2.819 123.546 120.500 0.378 0.000 2.491 457 R HA 0.278 4.620 4.340 0.002 0.000 0.283 457 R C -2.151 174.290 176.300 0.235 0.000 1.072 457 R CA -2.138 54.017 56.100 0.092 0.000 1.048 457 R CB -0.200 30.068 30.300 -0.053 0.000 0.983 457 R HN 0.105 nan 8.270 nan 0.000 0.450 458 P HA 0.009 nan 4.420 nan 0.000 0.271 458 P C -0.666 176.856 177.300 0.370 0.000 1.244 458 P CA -0.222 62.994 63.100 0.193 0.000 0.793 458 P CB 0.435 32.182 31.700 0.078 0.000 0.984 459 A N 1.987 124.990 122.820 0.306 0.000 2.546 459 A HA 0.333 4.654 4.320 0.002 0.000 0.243 459 A C 0.289 178.128 177.584 0.425 0.000 1.063 459 A CA 0.576 52.784 52.037 0.285 0.000 0.757 459 A CB -0.796 18.284 19.000 0.132 0.000 0.991 459 A HN 0.775 nan 8.150 nan 0.000 0.503 460 H N -0.089 119.040 119.070 0.099 0.000 3.046 460 H HA 0.642 5.199 4.556 0.002 0.000 0.361 460 H C -1.885 173.297 175.328 -0.243 0.000 1.235 460 H CA -1.232 54.714 56.048 -0.170 0.000 1.146 460 H CB 0.751 30.290 29.762 -0.371 0.000 1.859 460 H HN 0.445 nan 8.280 nan 0.000 0.548 461 I N 2.311 122.630 120.570 -0.418 0.000 2.474 461 I HA 0.214 4.385 4.170 0.002 0.000 0.294 461 I C 0.056 175.888 176.117 -0.476 0.000 1.005 461 I CA -0.718 60.358 61.300 -0.374 0.000 1.113 461 I CB 1.764 39.670 38.000 -0.156 0.000 1.289 461 I HN 0.452 nan 8.210 nan 0.000 0.436 462 H N 5.445 124.098 119.070 -0.695 0.000 2.548 462 H HA 0.384 4.942 4.556 0.002 0.000 0.331 462 H C -1.180 173.647 175.328 -0.836 0.000 1.093 462 H CA 0.060 55.513 56.048 -0.991 0.000 1.367 462 H CB 1.436 29.960 29.762 -2.063 0.000 1.455 462 H HN 0.289 nan 8.280 nan 0.000 0.519 463 F N -0.012 119.653 119.950 -0.475 0.000 2.563 463 F HA 0.446 4.974 4.527 0.003 0.000 0.316 463 F C 0.542 176.355 175.800 0.020 0.000 1.076 463 F CA -0.643 57.249 58.000 -0.179 0.000 0.921 463 F CB 2.412 41.372 39.000 -0.066 0.000 1.209 463 F HN 0.551 nan 8.300 nan 0.000 0.462 464 G N 3.077 112.045 108.800 0.280 0.000 2.683 464 G HA2 0.685 4.646 3.960 0.002 0.000 0.299 464 G HA3 0.685 4.646 3.960 0.002 0.000 0.299 464 G C -1.721 173.296 174.900 0.195 0.000 1.432 464 G CA -0.438 44.820 45.100 0.264 0.000 0.978 464 G HN 0.445 nan 8.290 nan 0.000 0.513 465 I N 1.914 122.585 120.570 0.168 0.000 2.466 465 I HA 0.251 4.423 4.170 0.002 0.000 0.289 465 I C 1.292 177.475 176.117 0.110 0.000 1.026 465 I CA -0.686 60.694 61.300 0.133 0.000 1.078 465 I CB 2.307 40.383 38.000 0.127 0.000 1.249 465 I HN 0.554 nan 8.210 nan 0.000 0.429 466 S N 4.337 120.109 115.700 0.121 0.000 2.335 466 S HA 0.326 4.797 4.470 0.002 0.000 0.217 466 S C 1.155 175.816 174.600 0.103 0.000 1.032 466 S CA 0.575 58.863 58.200 0.148 0.000 0.985 466 S CB -0.604 62.771 63.200 0.292 0.000 0.896 466 S HN 1.444 nan 8.310 nan 0.000 0.445 467 G N 1.802 110.664 108.800 0.104 0.000 2.782 467 G HA2 -0.139 3.822 3.960 0.002 0.000 0.228 467 G HA3 -0.139 3.822 3.960 0.002 0.000 0.228 467 G C -1.926 173.006 174.900 0.054 0.000 1.372 467 G CA -0.223 44.915 45.100 0.064 0.000 0.862 467 G HN 0.390 nan 8.290 nan 0.000 0.547 468 P HA 0.111 nan 4.420 nan 0.000 0.233 468 P C 0.733 178.037 177.300 0.006 0.000 1.167 468 P CA 1.872 65.014 63.100 0.069 0.000 0.770 468 P CB 0.057 31.874 31.700 0.194 0.000 0.837 469 S N -1.099 114.523 115.700 -0.131 0.000 2.643 469 S HA 0.343 4.814 4.470 0.002 0.000 0.270 469 S C 0.848 175.343 174.600 -0.174 0.000 1.166 469 S CA -0.716 57.377 58.200 -0.178 0.000 0.815 469 S CB 0.290 63.293 63.200 -0.328 0.000 1.139 469 S HN -0.035 nan 8.310 nan 0.000 0.472 470 I N -1.116 119.381 120.570 -0.121 0.000 2.830 470 I HA 0.258 4.430 4.170 0.002 0.000 0.263 470 I C 2.094 178.136 176.117 -0.126 0.000 1.230 470 I CA 1.047 62.300 61.300 -0.079 0.000 1.480 470 I CB -0.588 37.391 38.000 -0.035 0.000 1.095 470 I HN 0.672 nan 8.210 nan 0.000 0.455 471 A N 1.829 124.508 122.820 -0.234 0.000 2.015 471 A HA -0.128 4.193 4.320 0.002 0.000 0.219 471 A C 2.446 179.862 177.584 -0.278 0.000 1.163 471 A CA 2.060 53.938 52.037 -0.264 0.000 0.646 471 A CB -1.112 17.677 19.000 -0.350 0.000 0.806 471 A HN 0.641 nan 8.150 nan 0.000 0.448 472 T N -2.474 111.873 114.554 -0.345 0.000 3.051 472 T HA 0.099 4.451 4.350 0.002 0.000 0.255 472 T C 0.968 175.629 174.700 -0.066 0.000 1.085 472 T CA 0.579 62.558 62.100 -0.202 0.000 1.109 472 T CB -0.342 68.401 68.868 -0.207 0.000 0.921 472 T HN 0.306 nan 8.240 nan 0.000 0.488 473 K N 1.784 122.155 120.400 -0.048 0.000 2.561 473 K HA 0.293 4.614 4.320 0.002 0.000 0.280 473 K C -0.747 175.870 176.600 0.028 0.000 0.975 473 K CA -0.316 55.980 56.287 0.015 0.000 1.024 473 K CB -0.093 32.426 32.500 0.032 0.000 0.883 473 K HN 0.419 nan 8.250 nan 0.000 0.496 474 L N 4.296 125.560 121.223 0.068 0.000 2.506 474 L HA 0.574 4.915 4.340 0.002 0.000 0.257 474 L C -1.666 175.279 176.870 0.125 0.000 0.964 474 L CA -0.502 54.389 54.840 0.085 0.000 0.836 474 L CB 1.671 43.791 42.059 0.103 0.000 1.384 474 L HN 0.788 nan 8.230 nan 0.000 0.410 475 I N 2.895 123.542 120.570 0.129 0.000 2.465 475 I HA 0.686 4.858 4.170 0.002 0.000 0.291 475 I C -0.316 175.882 176.117 0.134 0.000 1.014 475 I CA -0.144 61.257 61.300 0.167 0.000 1.093 475 I CB 2.158 40.283 38.000 0.208 0.000 1.267 475 I HN 0.719 nan 8.210 nan 0.000 0.431 476 T N 4.534 119.158 114.554 0.117 0.000 2.731 476 T HA 0.466 4.817 4.350 0.002 0.000 0.300 476 T C -1.773 172.867 174.700 -0.100 0.000 1.283 476 T CA -0.498 61.628 62.100 0.042 0.000 1.005 476 T CB 1.839 70.757 68.868 0.084 0.000 1.420 476 T HN 0.576 nan 8.240 nan 0.000 0.503 477 Q N 1.161 120.801 119.800 -0.266 0.000 2.375 477 Q HA 0.582 4.923 4.340 0.002 0.000 0.271 477 Q C -1.210 174.261 176.000 -0.881 0.000 1.074 477 Q CA -0.765 54.666 55.803 -0.621 0.000 0.808 477 Q CB 2.992 31.251 28.738 -0.798 0.000 1.327 477 Q HN 0.644 nan 8.270 nan 0.000 0.441 478 L N 2.078 122.682 121.223 -1.031 0.000 2.325 478 L HA 0.540 4.881 4.340 0.002 0.000 0.279 478 L C -1.634 174.508 176.870 -1.213 0.000 1.054 478 L CA -0.417 53.639 54.840 -1.306 0.000 0.804 478 L CB 0.561 41.719 42.059 -1.501 0.000 1.200 478 L HN 0.596 nan 8.230 nan 0.000 0.436 479 Y N 2.775 122.679 120.300 -0.660 0.000 2.602 479 Y HA 0.512 5.063 4.550 0.002 0.000 0.342 479 Y C -0.845 174.646 175.900 -0.681 0.000 1.029 479 Y CA -0.692 57.107 58.100 -0.503 0.000 1.080 479 Y CB 1.478 39.797 38.460 -0.235 0.000 1.284 479 Y HN 0.335 nan 8.280 nan 0.000 0.485 480 F N 0.678 120.626 119.950 -0.003 0.000 2.404 480 F HA 0.266 4.794 4.527 0.002 0.000 0.354 480 F C 0.510 176.324 175.800 0.023 0.000 1.122 480 F CA -1.127 56.806 58.000 -0.112 0.000 1.080 480 F CB 1.086 39.924 39.000 -0.270 0.000 1.131 480 F HN 0.473 nan 8.300 nan 0.000 0.471 481 E N 2.084 122.437 120.200 0.256 0.000 2.708 481 E HA 0.159 4.510 4.350 0.002 0.000 0.260 481 E C 1.301 178.013 176.600 0.186 0.000 0.937 481 E CA 1.293 57.824 56.400 0.219 0.000 0.953 481 E CB 0.186 30.065 29.700 0.297 0.000 0.915 481 E HN 0.938 nan 8.360 nan 0.000 0.487 482 G N 3.904 112.772 108.800 0.114 0.000 2.205 482 G HA2 -0.315 3.646 3.960 0.002 0.000 0.261 482 G HA3 -0.315 3.646 3.960 0.002 0.000 0.261 482 G C 0.083 175.018 174.900 0.059 0.000 0.980 482 G CA 0.203 45.350 45.100 0.080 0.000 0.632 482 G HN 0.747 nan 8.290 nan 0.000 0.533 483 D N 1.676 122.120 120.400 0.074 0.000 2.412 483 D HA 0.271 4.912 4.640 0.002 0.000 0.257 483 D C 0.047 176.351 176.300 0.007 0.000 1.217 483 D CA -1.180 52.849 54.000 0.049 0.000 0.897 483 D CB 1.200 42.056 40.800 0.094 0.000 1.132 483 D HN 0.242 nan 8.370 nan 0.000 0.493 484 P HA -0.085 nan 4.420 nan 0.000 0.226 484 P C 1.583 178.864 177.300 -0.032 0.000 1.153 484 P CA 0.516 63.602 63.100 -0.023 0.000 0.777 484 P CB 0.377 32.060 31.700 -0.029 0.000 0.794 485 L N -1.175 120.033 121.223 -0.025 0.000 2.418 485 L HA -0.004 4.338 4.340 0.002 0.000 0.218 485 L C 2.537 179.373 176.870 -0.057 0.000 1.125 485 L CA 0.363 55.193 54.840 -0.016 0.000 0.835 485 L CB -0.555 41.521 42.059 0.027 0.000 0.953 485 L HN -0.131 nan 8.230 nan 0.000 0.454 486 I N 0.900 121.406 120.570 -0.106 0.000 2.091 486 I HA -0.246 3.925 4.170 0.002 0.000 0.239 486 I C -0.219 175.787 176.117 -0.185 0.000 1.061 486 I CA 1.659 62.826 61.300 -0.222 0.000 1.317 486 I CB -1.601 36.257 38.000 -0.237 0.000 1.031 486 I HN 0.243 nan 8.210 nan 0.000 0.401 487 P HA -0.151 nan 4.420 nan 0.000 0.219 487 P C 1.525 178.787 177.300 -0.063 0.000 1.146 487 P CA 1.712 64.761 63.100 -0.086 0.000 0.808 487 P CB -0.147 31.518 31.700 -0.058 0.000 0.779 488 M N -1.993 117.580 119.600 -0.044 0.000 2.556 488 M HA 0.058 4.539 4.480 0.002 0.000 0.245 488 M C 0.876 177.184 176.300 0.013 0.000 1.128 488 M CA 0.070 55.366 55.300 -0.008 0.000 1.069 488 M CB -0.348 32.262 32.600 0.017 0.000 1.469 488 M HN -0.119 nan 8.290 nan 0.000 0.494 489 C N 3.582 122.868 119.300 -0.023 0.000 2.464 489 C HA 0.199 4.661 4.460 0.002 0.000 0.370 489 C C -0.969 174.013 174.990 -0.014 0.000 1.267 489 C CA -1.624 57.392 59.018 -0.004 0.000 1.781 489 C CB 0.247 27.916 27.740 -0.118 0.000 2.431 489 C HN 0.261 nan 8.230 nan 0.000 0.556 490 P HA -0.131 nan 4.420 nan 0.000 0.216 490 P C 1.549 178.836 177.300 -0.022 0.000 1.150 490 P CA 1.646 64.793 63.100 0.078 0.000 0.837 490 P CB -0.016 31.788 31.700 0.173 0.000 0.786 491 I N -1.153 119.311 120.570 -0.176 0.000 2.179 491 I HA -0.190 3.981 4.170 0.002 0.000 0.242 491 I C 2.235 178.234 176.117 -0.197 0.000 1.088 491 I CA 1.449 62.521 61.300 -0.379 0.000 1.357 491 I CB -0.959 36.666 38.000 -0.625 0.000 1.051 491 I HN -0.156 nan 8.210 nan 0.000 0.409 492 V N 1.167 120.956 119.914 -0.209 0.000 2.295 492 V HA -0.272 3.849 4.120 0.002 0.000 0.246 492 V C 2.167 178.180 176.094 -0.135 0.000 1.049 492 V CA 1.800 63.970 62.300 -0.216 0.000 1.024 492 V CB -0.732 30.861 31.823 -0.383 0.000 0.648 492 V HN 0.400 nan 8.190 nan 0.000 0.447 493 K N 0.984 121.322 120.400 -0.104 0.000 2.585 493 K HA -0.082 4.239 4.320 0.002 0.000 0.194 493 K C 2.069 178.654 176.600 -0.026 0.000 1.037 493 K CA 1.124 57.375 56.287 -0.059 0.000 0.964 493 K CB -0.256 32.222 32.500 -0.037 0.000 0.787 493 K HN 0.676 nan 8.250 nan 0.000 0.488 494 S N 0.429 116.120 115.700 -0.015 0.000 2.481 494 S HA -0.020 4.451 4.470 0.002 0.000 0.231 494 S C 0.836 175.434 174.600 -0.004 0.000 0.996 494 S CA 0.223 58.444 58.200 0.035 0.000 0.942 494 S CB -0.241 63.016 63.200 0.095 0.000 0.768 494 S HN 0.155 nan 8.310 nan 0.000 0.520 495 I N 2.133 122.669 120.570 -0.056 0.000 2.291 495 I HA 0.305 4.476 4.170 0.002 0.000 0.292 495 I C 1.466 177.511 176.117 -0.120 0.000 1.064 495 I CA -0.383 60.846 61.300 -0.118 0.000 1.269 495 I CB 1.110 38.996 38.000 -0.190 0.000 1.418 495 I HN 0.228 nan 8.210 nan 0.000 0.485 496 A N 5.600 128.361 122.820 -0.097 0.000 1.902 496 A HA -0.192 4.129 4.320 0.002 0.000 0.217 496 A C 1.194 178.724 177.584 -0.090 0.000 1.181 496 A CA 1.120 53.117 52.037 -0.068 0.000 0.623 496 A CB -0.423 18.559 19.000 -0.029 0.000 0.818 496 A HN 0.812 nan 8.150 nan 0.000 0.443 497 N N 0.419 119.028 118.700 -0.152 0.000 2.408 497 N HA 0.192 4.933 4.740 0.002 0.000 0.257 497 N C -1.711 173.682 175.510 -0.195 0.000 1.064 497 N CA -1.678 51.283 53.050 -0.147 0.000 0.952 497 N CB 1.332 39.743 38.487 -0.127 0.000 1.093 497 N HN 0.036 nan 8.380 nan 0.000 0.490 498 P HA -0.179 nan 4.420 nan 0.000 0.218 498 P C 0.325 177.573 177.300 -0.087 0.000 1.146 498 P CA 1.346 64.392 63.100 -0.089 0.000 0.813 498 P CB 0.358 32.033 31.700 -0.042 0.000 0.778 499 E N 0.237 120.402 120.200 -0.059 0.000 2.106 499 E HA -0.094 4.257 4.350 0.002 0.000 0.192 499 E C 2.334 178.897 176.600 -0.062 0.000 0.984 499 E CA 1.467 57.889 56.400 0.036 0.000 0.806 499 E CB -0.787 29.050 29.700 0.229 0.000 0.750 499 E HN 0.205 nan 8.360 nan 0.000 0.458 500 A N 0.456 122.963 122.820 -0.521 0.000 1.930 500 A HA -0.126 4.195 4.320 0.002 0.000 0.217 500 A C 2.434 179.810 177.584 -0.346 0.000 1.175 500 A CA 1.078 52.591 52.037 -0.873 0.000 0.627 500 A CB -0.619 17.410 19.000 -1.618 0.000 0.815 500 A HN 0.134 nan 8.150 nan 0.000 0.443 501 V N 0.180 119.938 119.914 -0.260 0.000 2.287 501 V HA -0.315 3.806 4.120 0.002 0.000 0.248 501 V C 2.711 178.777 176.094 -0.047 0.000 1.053 501 V CA 2.130 64.348 62.300 -0.137 0.000 1.027 501 V CB -0.844 30.898 31.823 -0.135 0.000 0.646 501 V HN 0.534 nan 8.190 nan 0.000 0.447 502 Q N -0.215 119.569 119.800 -0.028 0.000 2.173 502 Q HA -0.289 4.052 4.340 0.002 0.000 0.208 502 Q C 2.227 178.266 176.000 0.066 0.000 0.989 502 Q CA 1.729 57.548 55.803 0.028 0.000 0.872 502 Q CB -0.508 28.255 28.738 0.041 0.000 0.909 502 Q HN 0.694 nan 8.270 nan 0.000 0.420 503 Q N -0.375 119.467 119.800 0.069 0.000 2.364 503 Q HA -0.042 4.300 4.340 0.002 0.000 0.209 503 Q C 1.491 177.579 176.000 0.146 0.000 0.977 503 Q CA 0.483 56.344 55.803 0.096 0.000 0.885 503 Q CB 0.146 28.960 28.738 0.127 0.000 0.941 503 Q HN 0.371 nan 8.270 nan 0.000 0.464 504 L N 0.045 121.365 121.223 0.161 0.000 2.607 504 L HA 0.225 4.567 4.340 0.002 0.000 0.228 504 L C 0.276 177.250 176.870 0.173 0.000 1.123 504 L CA -0.176 54.802 54.840 0.230 0.000 0.890 504 L CB 0.433 42.608 42.059 0.194 0.000 1.103 504 L HN 0.080 nan 8.230 nan 0.000 0.468 505 I N 1.077 121.744 120.570 0.162 0.000 2.312 505 I HA 0.244 4.416 4.170 0.002 0.000 0.291 505 I C 0.660 176.858 176.117 0.135 0.000 1.031 505 I CA -0.295 61.063 61.300 0.096 0.000 1.293 505 I CB 1.323 39.375 38.000 0.087 0.000 1.403 505 I HN -0.029 nan 8.210 nan 0.000 0.484 506 A N 7.738 130.570 122.820 0.019 0.000 2.409 506 A HA 0.404 4.726 4.320 0.002 0.000 0.262 506 A C -0.130 177.650 177.584 0.327 0.000 1.113 506 A CA -0.555 51.577 52.037 0.158 0.000 0.790 506 A CB 0.241 19.161 19.000 -0.132 0.000 1.046 506 A HN 0.524 nan 8.150 nan 0.000 0.496 507 K N 2.201 122.783 120.400 0.304 0.000 2.201 507 K HA 0.286 4.607 4.320 0.002 0.000 0.278 507 K C -0.329 176.335 176.600 0.107 0.000 1.027 507 K CA -0.734 55.687 56.287 0.222 0.000 0.909 507 K CB 1.451 34.023 32.500 0.120 0.000 1.062 507 K HN 0.639 nan 8.250 nan 0.000 0.465 508 L N 2.289 123.487 121.223 -0.042 0.000 2.525 508 L HA -0.046 4.295 4.340 0.002 0.000 0.278 508 L C -0.064 176.656 176.870 -0.250 0.000 1.218 508 L CA 0.882 55.420 54.840 -0.503 0.000 0.878 508 L CB 0.144 42.005 42.059 -0.329 0.000 1.127 508 L HN 0.511 nan 8.230 nan 0.000 0.492 509 D N 4.823 125.051 120.400 -0.286 0.000 2.412 509 D HA 0.175 4.816 4.640 0.002 0.000 0.276 509 D C 0.834 177.068 176.300 -0.109 0.000 1.196 509 D CA -0.387 53.538 54.000 -0.124 0.000 0.905 509 D CB 0.650 41.413 40.800 -0.061 0.000 1.081 509 D HN 0.484 nan 8.370 nan 0.000 0.502 510 M N 1.161 120.705 119.600 -0.093 0.000 2.108 510 M HA -0.130 4.351 4.480 0.002 0.000 0.261 510 M C 1.377 177.650 176.300 -0.046 0.000 1.066 510 M CA 1.003 56.263 55.300 -0.068 0.000 1.107 510 M CB -0.845 31.724 32.600 -0.052 0.000 1.356 510 M HN 0.361 nan 8.290 nan 0.000 0.406 511 N N 0.623 119.300 118.700 -0.040 0.000 2.272 511 N HA -0.168 4.573 4.740 0.002 0.000 0.185 511 N C 1.172 176.663 175.510 -0.032 0.000 1.014 511 N CA 1.115 54.146 53.050 -0.032 0.000 0.870 511 N CB -0.474 37.996 38.487 -0.028 0.000 0.975 511 N HN 0.384 nan 8.380 nan 0.000 0.433 512 N N 0.070 118.749 118.700 -0.035 0.000 2.236 512 N HA 0.172 4.913 4.740 0.002 0.000 0.196 512 N C -0.393 175.106 175.510 -0.019 0.000 1.114 512 N CA -0.192 52.841 53.050 -0.028 0.000 0.859 512 N CB 0.339 38.811 38.487 -0.026 0.000 0.982 512 N HN 0.132 nan 8.380 nan 0.000 0.493 513 A N 0.162 122.967 122.820 -0.025 0.000 2.366 513 A HA 0.375 4.696 4.320 0.002 0.000 0.249 513 A C -0.153 177.426 177.584 -0.009 0.000 1.084 513 A CA -0.232 51.795 52.037 -0.016 0.000 0.794 513 A CB 0.178 19.160 19.000 -0.029 0.000 1.034 513 A HN 0.250 nan 8.150 nan 0.000 0.491 514 N N 1.509 120.209 118.700 -0.000 0.000 2.501 514 N HA 0.406 5.147 4.740 0.002 0.000 0.245 514 N C -2.887 172.622 175.510 -0.002 0.000 0.974 514 N CA -1.511 51.539 53.050 0.001 0.000 0.941 514 N CB 1.040 39.532 38.487 0.008 0.000 1.122 514 N HN 0.263 nan 8.380 nan 0.000 0.507 515 P HA -0.006 nan 4.420 nan 0.000 0.264 515 P C 0.452 177.750 177.300 -0.004 0.000 1.183 515 P CA 0.221 63.317 63.100 -0.006 0.000 0.763 515 P CB 0.404 32.100 31.700 -0.007 0.000 0.807 516 M N -0.446 119.152 119.600 -0.004 0.000 2.875 516 M HA -0.249 4.232 4.480 0.002 0.000 0.178 516 M C 0.430 176.729 176.300 -0.002 0.000 0.644 516 M CA 1.426 56.723 55.300 -0.003 0.000 0.665 516 M CB -2.128 30.470 32.600 -0.003 0.000 2.406 516 M HN 0.471 nan 8.290 nan 0.000 0.333 517 D N -0.272 120.128 120.400 -0.000 0.000 3.203 517 D HA 0.277 4.918 4.640 0.002 0.000 0.249 517 D C 0.282 176.585 176.300 0.005 0.000 1.522 517 D CA 1.643 55.645 54.000 0.003 0.000 1.248 517 D CB 0.828 41.631 40.800 0.006 0.000 1.126 517 D HN 0.590 nan 8.370 nan 0.000 0.326 518 C N 0.478 119.784 119.300 0.010 0.000 3.239 518 C HA 0.723 5.184 4.460 0.002 0.000 0.329 518 C C 0.088 175.090 174.990 0.019 0.000 1.252 518 C CA -1.372 57.656 59.018 0.018 0.000 1.323 518 C CB 0.110 27.869 27.740 0.031 0.000 1.663 518 C HN 0.338 nan 8.230 nan 0.000 0.487 519 L N 1.839 123.077 121.223 0.026 0.000 2.482 519 L HA 0.702 5.043 4.340 0.002 0.000 0.242 519 L C 0.742 177.633 176.870 0.037 0.000 1.210 519 L CA 0.298 55.144 54.840 0.010 0.000 0.819 519 L CB 0.741 42.811 42.059 0.019 0.000 1.203 519 L HN 1.125 nan 8.230 nan 0.000 0.495 520 A N -0.020 122.779 122.820 -0.036 0.000 2.517 520 A HA 0.631 4.952 4.320 0.002 0.000 0.297 520 A C -1.867 175.631 177.584 -0.144 0.000 1.050 520 A CA -0.425 51.625 52.037 0.021 0.000 0.694 520 A CB 0.872 19.887 19.000 0.024 0.000 1.277 520 A HN 0.428 nan 8.150 nan 0.000 0.400 521 Y N 0.457 120.850 120.300 0.155 0.000 2.387 521 Y HA 0.710 5.261 4.550 0.001 0.000 0.336 521 Y C 0.541 176.534 175.900 0.155 0.000 1.067 521 Y CA -0.325 57.883 58.100 0.179 0.000 1.114 521 Y CB 1.867 40.489 38.460 0.270 0.000 1.208 521 Y HN 0.790 nan 8.280 nan 0.000 0.458 522 R N 2.625 123.275 120.500 0.250 0.000 2.393 522 R HA 0.535 4.876 4.340 0.002 0.000 0.310 522 R C -2.200 174.274 176.300 0.290 0.000 0.968 522 R CA -0.436 55.780 56.100 0.193 0.000 0.867 522 R CB 0.415 30.781 30.300 0.110 0.000 1.124 522 R HN 0.552 nan 8.270 nan 0.000 0.450 523 F N 4.677 124.674 119.950 0.078 0.000 2.949 523 F HA 0.394 4.922 4.527 0.001 0.000 0.376 523 F C -1.335 174.515 175.800 0.085 0.000 1.205 523 F CA -1.085 56.937 58.000 0.037 0.000 1.155 523 F CB 0.940 39.921 39.000 -0.032 0.000 1.495 523 F HN 0.577 nan 8.300 nan 0.000 0.551 524 D N 5.481 125.682 120.400 -0.332 0.000 2.283 524 D HA 0.484 5.125 4.640 0.002 0.000 0.248 524 D C -0.048 175.908 176.300 -0.574 0.000 1.072 524 D CA 0.190 54.013 54.000 -0.296 0.000 0.929 524 D CB 2.315 43.023 40.800 -0.153 0.000 1.182 524 D HN 0.394 nan 8.370 nan 0.000 0.433 525 I N 0.622 120.985 120.570 -0.345 0.000 2.569 525 I HA 0.281 4.452 4.170 0.002 0.000 0.296 525 I C -0.610 175.417 176.117 -0.150 0.000 1.028 525 I CA -0.998 60.108 61.300 -0.324 0.000 1.082 525 I CB 2.324 40.167 38.000 -0.261 0.000 1.264 525 I HN -0.086 nan 8.210 nan 0.000 0.429 526 V N 6.386 126.239 119.914 -0.101 0.000 2.409 526 V HA 0.487 4.608 4.120 0.002 0.000 0.291 526 V C -0.015 176.081 176.094 0.003 0.000 1.020 526 V CA -0.530 61.743 62.300 -0.045 0.000 0.848 526 V CB 1.552 33.345 31.823 -0.051 0.000 0.990 526 V HN 0.474 nan 8.190 nan 0.000 0.430 527 L N 3.375 124.612 121.223 0.023 0.000 2.331 527 L HA 0.643 4.985 4.340 0.002 0.000 0.268 527 L C 0.565 177.480 176.870 0.075 0.000 1.015 527 L CA -1.171 53.704 54.840 0.058 0.000 0.807 527 L CB 1.129 43.223 42.059 0.059 0.000 1.293 527 L HN 0.522 nan 8.230 nan 0.000 0.451 528 R N 0.472 121.034 120.500 0.103 0.000 2.523 528 R HA 0.071 4.412 4.340 0.002 0.000 0.281 528 R C 0.325 176.766 176.300 0.234 0.000 0.969 528 R CA 0.089 56.278 56.100 0.149 0.000 1.093 528 R CB -0.164 30.245 30.300 0.182 0.000 0.917 528 R HN 0.805 nan 8.270 nan 0.000 0.408 529 G N 1.825 110.704 108.800 0.131 0.000 2.432 529 G HA2 -0.015 3.946 3.960 0.002 0.000 0.239 529 G HA3 -0.015 3.946 3.960 0.002 0.000 0.239 529 G C -0.603 174.531 174.900 0.391 0.000 1.291 529 G CA -0.350 44.870 45.100 0.199 0.000 0.863 529 G HN 0.576 nan 8.290 nan 0.000 0.560 530 Q N 0.457 120.464 119.800 0.344 0.000 2.316 530 Q HA 0.594 4.935 4.340 0.002 0.000 0.264 530 Q C 0.113 175.991 176.000 -0.203 0.000 0.987 530 Q CA -0.931 54.796 55.803 -0.128 0.000 0.852 530 Q CB 1.194 29.867 28.738 -0.109 0.000 1.287 530 Q HN 0.785 nan 8.270 nan 0.000 0.448 531 R N -0.121 120.179 120.500 -0.333 0.000 2.817 531 R HA 0.756 5.097 4.340 0.002 0.000 0.268 531 R C -1.236 174.880 176.300 -0.308 0.000 1.027 531 R CA -0.869 55.032 56.100 -0.332 0.000 0.928 531 R CB 0.623 30.754 30.300 -0.281 0.000 1.228 531 R HN 0.412 nan 8.270 nan 0.000 0.469 532 K N 0.350 120.599 120.400 -0.252 0.000 2.126 532 K HA 0.306 4.628 4.320 0.002 0.000 0.257 532 K C 0.241 176.678 176.600 -0.272 0.000 1.007 532 K CA -0.010 56.148 56.287 -0.214 0.000 0.928 532 K CB 0.346 32.757 32.500 -0.148 0.000 1.013 532 K HN 0.772 nan 8.250 nan 0.000 0.473 533 T N -0.428 113.989 114.554 -0.229 0.000 2.899 533 T HA 0.535 4.886 4.350 0.002 0.000 0.295 533 T C -0.029 174.552 174.700 -0.198 0.000 1.033 533 T CA -0.045 61.902 62.100 -0.255 0.000 1.084 533 T CB 0.179 68.969 68.868 -0.132 0.000 0.979 533 T HN 1.028 nan 8.240 nan 0.000 0.532 534 H N -0.830 118.239 119.070 -0.000 0.000 2.996 534 H HA 0.492 5.049 4.556 0.002 0.000 0.368 534 H C -0.387 175.028 175.328 0.144 0.000 1.185 534 H CA -2.478 53.567 56.048 -0.005 0.000 1.160 534 H CB -0.136 29.672 29.762 0.077 0.000 1.820 534 H HN 0.578 nan 8.280 nan 0.000 0.547 535 F N -0.697 119.355 119.950 0.170 0.000 3.056 535 F HA -0.272 4.256 4.527 0.002 0.000 0.266 535 F C 0.487 176.336 175.800 0.082 0.000 0.957 535 F CA 1.293 59.348 58.000 0.091 0.000 0.894 535 F CB -1.488 37.545 39.000 0.055 0.000 0.832 535 F HN 0.682 nan 8.300 nan 0.000 0.745 536 E N 0.000 120.302 120.200 0.170 0.000 2.725 536 E HA 0.000 4.351 4.350 0.002 0.000 0.291 536 E CA 0.000 56.466 56.400 0.110 0.000 0.976 536 E CB 0.000 29.733 29.700 0.055 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440