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_P 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 0.000 177.301 177.300 0.002 0.000 1.155 301 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 301 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 302 A N -0.379 122.442 122.820 0.001 0.000 2.386 302 A HA 0.603 4.925 4.320 0.003 0.000 0.246 302 A C 0.110 177.701 177.584 0.012 0.000 1.089 302 A CA 1.006 53.048 52.037 0.008 0.000 0.790 302 A CB -0.370 18.634 19.000 0.006 0.000 1.042 302 A HN 0.904 nan 8.150 nan 0.000 0.497 303 Q N -0.161 119.650 119.800 0.018 0.000 2.416 303 Q HA 0.498 4.839 4.340 0.003 0.000 0.281 303 Q C -0.959 175.057 176.000 0.027 0.000 1.067 303 Q CA -0.182 55.631 55.803 0.017 0.000 0.809 303 Q CB 1.090 29.833 28.738 0.008 0.000 1.418 303 Q HN 0.880 nan 8.270 nan 0.000 0.411 304 D N 0.633 121.047 120.400 0.024 0.000 2.489 304 D HA 0.111 4.752 4.640 0.003 0.000 0.237 304 D C 0.482 176.786 176.300 0.007 0.000 1.212 304 D CA 0.635 54.653 54.000 0.029 0.000 1.058 304 D CB -0.031 40.784 40.800 0.025 0.000 1.098 304 D HN 0.624 nan 8.370 nan 0.000 0.509 305 N N -0.120 118.581 118.700 0.001 0.000 2.227 305 N HA 0.060 4.802 4.740 0.003 0.000 0.196 305 N C -0.443 175.019 175.510 -0.079 0.000 1.142 305 N CA -0.406 52.624 53.050 -0.034 0.000 0.887 305 N CB 0.703 39.173 38.487 -0.029 0.000 1.022 305 N HN -0.001 nan 8.380 nan 0.000 0.500 306 S N -0.271 115.377 115.700 -0.088 0.000 2.638 306 S HA 0.616 5.087 4.470 0.003 0.000 0.302 306 S C -0.776 173.678 174.600 -0.244 0.000 1.096 306 S CA -0.974 57.078 58.200 -0.246 0.000 0.953 306 S CB 1.985 64.933 63.200 -0.419 0.000 1.107 306 S HN 0.013 nan 8.310 nan 0.000 0.503 307 R N 0.520 120.793 120.500 -0.378 0.000 2.599 307 R HA 0.551 4.892 4.340 0.003 0.000 0.295 307 R C -1.708 174.334 176.300 -0.429 0.000 0.963 307 R CA -0.548 55.415 56.100 -0.228 0.000 0.883 307 R CB 0.869 31.086 30.300 -0.139 0.000 1.171 307 R HN 0.570 nan 8.270 nan 0.000 0.450 308 F N 0.792 120.762 119.950 0.032 0.000 2.436 308 F HA 0.313 4.842 4.527 0.002 0.000 0.340 308 F C 0.807 176.635 175.800 0.047 0.000 1.113 308 F CA -1.006 57.024 58.000 0.050 0.000 1.022 308 F CB 1.294 40.319 39.000 0.042 0.000 1.128 308 F HN 0.016 nan 8.300 nan 0.000 0.466 309 V N 4.949 124.967 119.914 0.173 0.000 2.694 309 V HA -0.099 4.023 4.120 0.003 0.000 0.306 309 V C 0.652 176.808 176.094 0.104 0.000 1.054 309 V CA -0.231 62.126 62.300 0.095 0.000 1.161 309 V CB -0.151 31.676 31.823 0.006 0.000 0.916 309 V HN 0.347 nan 8.190 nan 0.000 0.490 310 I N 5.402 126.020 120.570 0.079 0.000 2.752 310 I HA 0.058 4.229 4.170 0.003 0.000 0.289 310 I C 1.131 177.292 176.117 0.074 0.000 1.197 310 I CA 0.451 61.797 61.300 0.076 0.000 1.432 310 I CB -0.379 37.657 38.000 0.061 0.000 1.359 310 I HN 0.632 nan 8.210 nan 0.000 0.571 311 R N 3.606 124.160 120.500 0.090 0.000 2.590 311 R HA 0.014 4.356 4.340 0.003 0.000 0.274 311 R C -0.055 176.333 176.300 0.147 0.000 1.061 311 R CA -0.306 55.874 56.100 0.133 0.000 1.081 311 R CB 0.388 30.756 30.300 0.114 0.000 0.984 311 R HN 0.473 nan 8.270 nan 0.000 0.448 312 D N 2.297 122.817 120.400 0.200 0.000 2.428 312 D HA 0.075 4.717 4.640 0.003 0.000 0.221 312 D C 0.410 176.905 176.300 0.325 0.000 1.123 312 D CA -0.216 53.898 54.000 0.191 0.000 0.869 312 D CB 0.612 41.475 40.800 0.105 0.000 1.032 312 D HN 0.336 nan 8.370 nan 0.000 0.506 313 R N 2.423 123.064 120.500 0.235 0.000 2.323 313 R HA 0.079 4.420 4.340 0.003 0.000 0.198 313 R C 1.034 177.448 176.300 0.191 0.000 0.988 313 R CA 0.239 56.471 56.100 0.219 0.000 1.041 313 R CB 0.304 30.684 30.300 0.134 0.000 0.926 313 R HN 0.353 nan 8.270 nan 0.000 0.476 314 N N -0.489 118.327 118.700 0.193 0.000 2.409 314 N HA -0.114 4.628 4.740 0.003 0.000 0.174 314 N C 1.030 176.663 175.510 0.205 0.000 1.037 314 N CA 0.515 53.662 53.050 0.162 0.000 0.898 314 N CB 0.095 38.660 38.487 0.130 0.000 1.010 314 N HN 0.363 nan 8.380 nan 0.000 0.445 315 W N 2.191 123.497 121.300 0.009 0.000 2.408 315 W HA -0.047 4.614 4.660 0.001 0.000 0.311 315 W C 0.545 176.999 176.519 -0.109 0.000 1.190 315 W CA 0.827 58.129 57.345 -0.073 0.000 1.321 315 W CB -0.186 29.185 29.460 -0.148 0.000 1.143 315 W HN 0.036 nan 8.180 nan 0.000 0.501 316 H N 1.038 120.200 119.070 0.154 0.000 2.745 316 H HA 0.079 4.637 4.556 0.003 0.000 0.373 316 H C -1.793 173.534 175.328 -0.002 0.000 1.226 316 H CA -0.747 55.325 56.048 0.040 0.000 1.435 316 H CB -0.194 29.626 29.762 0.097 0.000 1.461 316 H HN -0.132 nan 8.280 nan 0.000 0.616 317 P HA 0.013 nan 4.420 nan 0.000 0.269 317 P C 0.231 177.592 177.300 0.102 0.000 1.209 317 P CA -0.221 62.924 63.100 0.074 0.000 0.776 317 P CB 0.936 32.683 31.700 0.079 0.000 0.876 318 K N 1.188 121.635 120.400 0.077 0.000 2.120 318 K HA 0.318 4.639 4.320 0.003 0.000 0.245 318 K C 1.475 178.119 176.600 0.074 0.000 1.024 318 K CA -0.310 56.021 56.287 0.073 0.000 0.906 318 K CB 0.317 32.851 32.500 0.058 0.000 1.051 318 K HN 0.417 nan 8.250 nan 0.000 0.491 319 A N 1.091 123.946 122.820 0.059 0.000 1.854 319 A HA -0.085 4.237 4.320 0.003 0.000 0.214 319 A C 0.711 178.321 177.584 0.043 0.000 1.192 319 A CA 0.964 53.030 52.037 0.049 0.000 0.611 319 A CB -0.193 18.827 19.000 0.033 0.000 0.832 319 A HN 0.388 nan 8.150 nan 0.000 0.442 320 L N 2.144 123.389 121.223 0.035 0.000 2.282 320 L HA 0.424 4.765 4.340 0.003 0.000 0.287 320 L C -0.056 176.840 176.870 0.043 0.000 1.075 320 L CA 0.679 55.534 54.840 0.025 0.000 0.839 320 L CB 0.414 42.483 42.059 0.016 0.000 1.219 320 L HN 0.282 nan 8.230 nan 0.000 0.434 321 T N 2.920 117.510 114.554 0.059 0.000 3.141 321 T HA 0.397 4.749 4.350 0.003 0.000 0.377 321 T C -1.945 172.810 174.700 0.092 0.000 1.258 321 T CA -1.527 60.627 62.100 0.089 0.000 1.263 321 T CB 0.919 69.870 68.868 0.139 0.000 1.066 321 T HN 0.373 nan 8.240 nan 0.000 0.546 322 P HA -0.123 nan 4.420 nan 0.000 0.218 322 P C 0.916 178.248 177.300 0.053 0.000 1.146 322 P CA 1.126 64.247 63.100 0.035 0.000 0.820 322 P CB 0.146 31.855 31.700 0.016 0.000 0.778 323 D N -2.484 117.966 120.400 0.083 0.000 2.269 323 D HA -0.123 4.518 4.640 0.003 0.000 0.208 323 D C 0.478 176.881 176.300 0.172 0.000 0.963 323 D CA 0.776 54.829 54.000 0.089 0.000 0.864 323 D CB -0.557 40.288 40.800 0.075 0.000 0.936 323 D HN 0.230 nan 8.370 nan 0.000 0.505 324 Y N 2.579 122.915 120.300 0.059 0.000 2.751 324 Y HA 0.175 4.727 4.550 0.003 0.000 0.333 324 Y C 1.101 177.047 175.900 0.078 0.000 1.122 324 Y CA -1.179 56.995 58.100 0.123 0.000 1.367 324 Y CB -0.362 38.182 38.460 0.141 0.000 1.242 324 Y HN -0.250 nan 8.280 nan 0.000 0.505 325 K N 1.294 121.733 120.400 0.064 0.000 2.077 325 K HA -0.222 4.099 4.320 0.003 0.000 0.213 325 K C 1.604 178.099 176.600 -0.174 0.000 1.051 325 K CA 2.301 58.552 56.287 -0.060 0.000 0.929 325 K CB -0.133 32.336 32.500 -0.053 0.000 0.715 325 K HN 0.494 nan 8.250 nan 0.000 0.451 326 T N 0.805 115.179 114.554 -0.301 0.000 2.881 326 T HA -0.115 4.237 4.350 0.003 0.000 0.270 326 T C 2.029 176.521 174.700 -0.347 0.000 1.068 326 T CA 1.519 63.435 62.100 -0.308 0.000 1.131 326 T CB -0.211 68.492 68.868 -0.274 0.000 0.871 326 T HN 0.440 nan 8.240 nan 0.000 0.479 327 S N 1.014 116.407 115.700 -0.512 0.000 2.447 327 S HA -0.015 4.457 4.470 0.003 0.000 0.233 327 S C 1.991 176.508 174.600 -0.138 0.000 1.006 327 S CA 0.458 58.484 58.200 -0.291 0.000 0.957 327 S CB -0.689 62.373 63.200 -0.231 0.000 0.773 327 S HN 0.507 nan 8.310 nan 0.000 0.507 328 I N 1.985 122.480 120.570 -0.125 0.000 2.118 328 I HA -0.193 3.979 4.170 0.003 0.000 0.241 328 I C 2.909 178.993 176.117 -0.055 0.000 1.070 328 I CA 1.630 62.890 61.300 -0.067 0.000 1.327 328 I CB -0.452 37.514 38.000 -0.057 0.000 1.034 328 I HN 0.496 nan 8.210 nan 0.000 0.405 329 A N -0.061 122.722 122.820 -0.063 0.000 2.178 329 A HA 0.079 4.400 4.320 0.003 0.000 0.211 329 A C 1.709 179.268 177.584 -0.043 0.000 1.157 329 A CA 0.274 52.284 52.037 -0.045 0.000 0.780 329 A CB -0.154 18.820 19.000 -0.042 0.000 0.828 329 A HN 0.328 nan 8.150 nan 0.000 0.476 330 R N 0.760 121.225 120.500 -0.058 0.000 2.694 330 R HA 0.188 4.530 4.340 0.003 0.000 0.334 330 R C -0.610 175.671 176.300 -0.031 0.000 1.143 330 R CA 0.397 56.470 56.100 -0.045 0.000 1.073 330 R CB 0.195 30.462 30.300 -0.054 0.000 1.366 330 R HN 0.454 nan 8.270 nan 0.000 0.577 331 S N 0.042 115.727 115.700 -0.025 0.000 2.557 331 S HA 0.551 5.023 4.470 0.003 0.000 0.291 331 S C -2.558 172.040 174.600 -0.005 0.000 1.116 331 S CA -1.704 56.490 58.200 -0.010 0.000 0.992 331 S CB 2.203 65.397 63.200 -0.010 0.000 1.028 331 S HN -0.081 nan 8.310 nan 0.000 0.484 332 P HA 0.325 nan 4.420 nan 0.000 0.269 332 P C 0.167 177.469 177.300 0.004 0.000 1.209 332 P CA -0.516 62.586 63.100 0.003 0.000 0.776 332 P CB 0.545 32.248 31.700 0.006 0.000 0.876 333 R N 0.021 120.523 120.500 0.003 0.000 2.282 333 R HA 0.134 4.476 4.340 0.003 0.000 0.195 333 R C 0.599 176.903 176.300 0.007 0.000 0.909 333 R CA 0.340 56.443 56.100 0.005 0.000 1.039 333 R CB 0.247 30.548 30.300 0.002 0.000 1.015 333 R HN 0.572 nan 8.270 nan 0.000 0.513 334 Q N 0.346 120.151 119.800 0.007 0.000 2.221 334 Q HA 0.437 4.779 4.340 0.003 0.000 0.242 334 Q C -0.307 175.700 176.000 0.011 0.000 0.940 334 Q CA -0.396 55.413 55.803 0.009 0.000 0.896 334 Q CB 1.348 30.091 28.738 0.008 0.000 1.226 334 Q HN 0.053 nan 8.270 nan 0.000 0.463 335 A N 1.897 124.725 122.820 0.013 0.000 2.445 335 A HA 0.251 4.573 4.320 0.003 0.000 0.242 335 A C 0.155 177.748 177.584 0.016 0.000 1.075 335 A CA -0.326 51.721 52.037 0.016 0.000 0.777 335 A CB 0.000 19.010 19.000 0.017 0.000 1.013 335 A HN 0.669 nan 8.150 nan 0.000 0.493 336 L N 1.689 122.923 121.223 0.018 0.000 2.483 336 L HA 0.139 4.481 4.340 0.003 0.000 0.276 336 L C -0.136 176.744 176.870 0.017 0.000 1.213 336 L CA -0.310 54.540 54.840 0.017 0.000 0.843 336 L CB 0.472 42.542 42.059 0.019 0.000 1.107 336 L HN 0.410 nan 8.230 nan 0.000 0.487 337 V N 2.315 122.238 119.914 0.016 0.000 2.364 337 V HA 0.130 4.252 4.120 0.003 0.000 0.272 337 V C 0.380 176.485 176.094 0.019 0.000 1.036 337 V CA -0.302 62.007 62.300 0.016 0.000 0.880 337 V CB 1.288 33.119 31.823 0.014 0.000 0.991 337 V HN 0.781 nan 8.190 nan 0.000 0.460 338 S N 6.543 122.256 115.700 0.022 0.000 2.548 338 S HA 0.612 5.083 4.470 0.003 0.000 0.277 338 S C -0.102 174.512 174.600 0.025 0.000 1.315 338 S CA -0.260 57.955 58.200 0.025 0.000 1.050 338 S CB 0.380 63.597 63.200 0.028 0.000 0.918 338 S HN 0.694 nan 8.310 nan 0.000 0.497 339 I N 0.437 121.024 120.570 0.027 0.000 2.828 339 I HA 0.678 4.849 4.170 0.003 0.000 0.302 339 I C -2.615 173.523 176.117 0.034 0.000 1.101 339 I CA -2.680 58.636 61.300 0.028 0.000 1.031 339 I CB 1.577 39.591 38.000 0.023 0.000 1.231 339 I HN 0.336 nan 8.210 nan 0.000 0.427 340 P HA 0.229 nan 4.420 nan 0.000 0.272 340 P C -1.134 176.193 177.300 0.046 0.000 1.223 340 P CA -0.139 62.985 63.100 0.041 0.000 0.784 340 P CB 0.628 32.349 31.700 0.036 0.000 0.923 341 Q N 0.554 120.389 119.800 0.058 0.000 2.332 341 Q HA 0.393 4.735 4.340 0.003 0.000 0.263 341 Q C 0.373 176.409 176.000 0.059 0.000 0.979 341 Q CA -0.021 55.825 55.803 0.072 0.000 0.885 341 Q CB 0.703 29.508 28.738 0.113 0.000 1.218 341 Q HN 0.633 nan 8.270 nan 0.000 0.405 342 S N 1.038 116.771 115.700 0.056 0.000 2.740 342 S HA 0.397 4.869 4.470 0.003 0.000 0.300 342 S C 0.634 175.265 174.600 0.051 0.000 1.147 342 S CA -0.936 57.291 58.200 0.045 0.000 0.871 342 S CB 0.553 63.773 63.200 0.032 0.000 1.173 342 S HN 0.758 nan 8.310 nan 0.000 0.510 343 I N 1.216 121.810 120.570 0.040 0.000 2.530 343 I HA -0.173 3.999 4.170 0.003 0.000 0.257 343 I C 1.900 178.037 176.117 0.034 0.000 1.179 343 I CA 1.283 62.607 61.300 0.040 0.000 1.440 343 I CB -0.343 37.672 38.000 0.026 0.000 1.087 343 I HN 0.750 nan 8.210 nan 0.000 0.440 344 S N 0.631 116.347 115.700 0.027 0.000 2.368 344 S HA -0.183 4.289 4.470 0.003 0.000 0.225 344 S C 1.666 176.275 174.600 0.014 0.000 1.030 344 S CA 1.521 59.732 58.200 0.017 0.000 0.999 344 S CB -0.111 63.097 63.200 0.014 0.000 0.844 344 S HN 0.499 nan 8.310 nan 0.000 0.459 345 E N 0.557 120.771 120.200 0.024 0.000 2.140 345 E HA -0.001 4.351 4.350 0.003 0.000 0.191 345 E C 2.199 178.805 176.600 0.011 0.000 0.973 345 E CA 1.214 57.622 56.400 0.013 0.000 0.829 345 E CB -0.418 29.301 29.700 0.032 0.000 0.781 345 E HN 0.618 nan 8.360 nan 0.000 0.466 346 T N -1.410 113.200 114.554 0.093 0.000 3.194 346 T HA 0.057 4.408 4.350 0.003 0.000 0.251 346 T C 0.712 175.512 174.700 0.166 0.000 1.132 346 T CA 0.407 62.642 62.100 0.224 0.000 1.028 346 T CB -0.577 68.476 68.868 0.309 0.000 0.976 346 T HN 0.148 nan 8.240 nan 0.000 0.535 347 T N -2.425 112.161 114.554 0.054 0.000 2.907 347 T HA 0.812 5.163 4.350 0.003 0.000 0.290 347 T C -0.084 174.607 174.700 -0.015 0.000 1.066 347 T CA -0.470 61.650 62.100 0.034 0.000 1.012 347 T CB 1.980 70.863 68.868 0.025 0.000 1.184 347 T HN 0.562 nan 8.240 nan 0.000 0.522 348 G N 0.416 109.202 108.800 -0.022 0.000 2.451 348 G HA2 0.622 4.584 3.960 0.003 0.000 0.292 348 G HA3 0.622 4.584 3.960 0.003 0.000 0.292 348 G C -3.186 171.661 174.900 -0.089 0.000 1.427 348 G CA -1.056 44.019 45.100 -0.041 0.000 0.792 348 G HN 0.795 nan 8.290 nan 0.000 0.498 349 P HA 0.239 nan 4.420 nan 0.000 0.275 349 P C -1.054 175.943 177.300 -0.506 0.000 1.228 349 P CA -0.430 62.424 63.100 -0.411 0.000 0.786 349 P CB 1.233 32.531 31.700 -0.669 0.000 0.927 350 N N 1.915 120.317 118.700 -0.496 0.000 2.417 350 N HA 0.184 4.926 4.740 0.003 0.000 0.274 350 N C -0.696 174.577 175.510 -0.396 0.000 0.987 350 N CA -0.472 52.401 53.050 -0.295 0.000 0.912 350 N CB 0.472 38.880 38.487 -0.132 0.000 1.177 350 N HN 0.166 nan 8.380 nan 0.000 0.490 351 F N 1.473 121.442 119.950 0.031 0.000 2.639 351 F HA 0.239 4.768 4.527 0.003 0.000 0.300 351 F C 2.041 177.876 175.800 0.058 0.000 1.109 351 F CA -0.326 57.709 58.000 0.057 0.000 1.335 351 F CB 0.250 39.324 39.000 0.122 0.000 1.014 351 F HN 0.420 nan 8.300 nan 0.000 0.537 352 S N -0.613 115.090 115.700 0.005 0.000 2.402 352 S HA -0.237 4.235 4.470 0.003 0.000 0.233 352 S C 1.271 175.736 174.600 -0.224 0.000 1.030 352 S CA 1.564 59.668 58.200 -0.159 0.000 1.003 352 S CB -0.482 62.474 63.200 -0.407 0.000 0.813 352 S HN 0.592 nan 8.310 nan 0.000 0.477 353 H N -0.577 118.576 119.070 0.138 0.000 2.529 353 H HA 0.355 4.913 4.556 0.003 0.000 0.277 353 H C 0.023 175.390 175.328 0.065 0.000 1.004 353 H CA -0.611 55.493 56.048 0.092 0.000 1.167 353 H CB 0.109 29.898 29.762 0.044 0.000 1.445 353 H HN 0.157 nan 8.280 nan 0.000 0.554 354 L N 1.562 122.856 121.223 0.118 0.000 2.456 354 L HA 0.249 4.590 4.340 0.003 0.000 0.272 354 L C 0.920 177.650 176.870 -0.234 0.000 1.189 354 L CA -0.013 54.755 54.840 -0.121 0.000 0.846 354 L CB 0.636 42.525 42.059 -0.283 0.000 1.111 354 L HN 0.190 nan 8.230 nan 0.000 0.475 355 G N 4.998 113.664 108.800 -0.222 0.000 2.639 355 G HA2 0.288 4.249 3.960 0.003 0.000 0.312 355 G HA3 0.288 4.249 3.960 0.003 0.000 0.312 355 G C -0.589 174.196 174.900 -0.192 0.000 0.911 355 G CA -0.387 44.645 45.100 -0.114 0.000 1.410 355 G HN 0.445 nan 8.290 nan 0.000 0.469 356 F N 1.733 121.702 119.950 0.033 0.000 2.427 356 F HA 0.422 4.951 4.527 0.003 0.000 0.352 356 F C 1.380 177.188 175.800 0.014 0.000 1.100 356 F CA -0.309 57.707 58.000 0.027 0.000 1.191 356 F CB 1.240 40.253 39.000 0.021 0.000 1.128 356 F HN 0.454 nan 8.300 nan 0.000 0.533 357 G N 1.191 110.098 108.800 0.178 0.000 2.594 357 G HA2 0.345 4.307 3.960 0.003 0.000 0.243 357 G HA3 0.345 4.307 3.960 0.003 0.000 0.243 357 G C 0.867 175.808 174.900 0.069 0.000 1.229 357 G CA -0.153 44.996 45.100 0.082 0.000 0.843 357 G HN 0.925 nan 8.290 nan 0.000 0.578 358 A N 0.353 123.116 122.820 -0.095 0.000 1.948 358 A HA -0.118 4.203 4.320 0.003 0.000 0.220 358 A C 1.581 179.094 177.584 -0.118 0.000 1.177 358 A CA 1.558 53.465 52.037 -0.218 0.000 0.636 358 A CB -0.384 18.305 19.000 -0.518 0.000 0.815 358 A HN 0.652 nan 8.150 nan 0.000 0.449 359 H N -0.976 118.213 119.070 0.198 0.000 2.469 359 H HA 0.182 4.739 4.556 0.003 0.000 0.286 359 H C 0.256 175.725 175.328 0.234 0.000 1.106 359 H CA -0.188 55.974 56.048 0.189 0.000 1.055 359 H CB -0.085 29.729 29.762 0.088 0.000 1.618 359 H HN 0.404 nan 8.280 nan 0.000 0.559 360 D N 0.381 121.021 120.400 0.401 0.000 2.158 360 D HA -0.159 4.483 4.640 0.003 0.000 0.197 360 D C 1.803 178.363 176.300 0.433 0.000 0.995 360 D CA 1.393 55.615 54.000 0.370 0.000 0.846 360 D CB -0.074 40.965 40.800 0.398 0.000 0.941 360 D HN 0.776 nan 8.370 nan 0.000 0.456 361 H N -2.595 116.629 119.070 0.258 0.000 2.551 361 H HA 0.244 4.801 4.556 0.002 0.000 0.271 361 H C -0.268 175.273 175.328 0.356 0.000 0.984 361 H CA -0.344 55.910 56.048 0.344 0.000 1.164 361 H CB 0.326 30.106 29.762 0.030 0.000 1.437 361 H HN -0.197 nan 8.280 nan 0.000 0.550 362 D N 1.183 121.500 120.400 -0.139 0.000 2.477 362 D HA 0.087 4.728 4.640 0.003 0.000 0.239 362 D C 0.438 176.754 176.300 0.026 0.000 1.102 362 D CA -0.602 53.316 54.000 -0.136 0.000 0.901 362 D CB 0.952 41.581 40.800 -0.285 0.000 1.026 362 D HN 0.240 nan 8.370 nan 0.000 0.515 363 L N 3.049 124.324 121.223 0.086 0.000 2.549 363 L HA -0.045 4.297 4.340 0.003 0.000 0.229 363 L C 1.909 178.875 176.870 0.159 0.000 1.158 363 L CA 0.543 55.431 54.840 0.080 0.000 0.842 363 L CB -0.237 41.873 42.059 0.084 0.000 0.952 363 L HN 0.413 nan 8.230 nan 0.000 0.452 364 L N -1.512 119.786 121.223 0.126 0.000 2.162 364 L HA -0.012 4.330 4.340 0.003 0.000 0.205 364 L C 1.937 178.843 176.870 0.060 0.000 1.086 364 L CA 1.594 56.502 54.840 0.113 0.000 0.778 364 L CB -0.225 41.870 42.059 0.059 0.000 0.928 364 L HN 0.180 nan 8.230 nan 0.000 0.446 365 L N -0.830 120.383 121.223 -0.017 0.000 2.537 365 L HA 0.096 4.438 4.340 0.003 0.000 0.224 365 L C 1.627 178.504 176.870 0.012 0.000 1.065 365 L CA 0.323 55.111 54.840 -0.086 0.000 0.860 365 L CB -0.373 41.446 42.059 -0.401 0.000 1.086 365 L HN 0.338 nan 8.230 nan 0.000 0.482 366 N N 0.614 119.362 118.700 0.081 0.000 2.550 366 N HA -0.151 4.591 4.740 0.003 0.000 0.186 366 N C 0.430 176.031 175.510 0.151 0.000 1.110 366 N CA 0.345 53.483 53.050 0.147 0.000 0.912 366 N CB -0.197 38.393 38.487 0.172 0.000 0.968 366 N HN 0.179 nan 8.380 nan 0.000 0.448 372 L N 1.784 123.040 121.223 0.055 0.000 2.309 372 L HA 0.678 5.019 4.340 0.003 0.000 0.282 372 L C -1.872 175.037 176.870 0.064 0.000 1.036 372 L CA -2.114 52.761 54.840 0.058 0.000 0.806 372 L CB 1.473 43.552 42.059 0.032 0.000 1.220 372 L HN 0.324 nan 8.230 nan 0.000 0.429 373 P HA 0.184 nan 4.420 nan 0.000 0.269 373 P C -0.555 176.727 177.300 -0.030 0.000 1.209 373 P CA 0.031 63.163 63.100 0.054 0.000 0.776 373 P CB 0.498 32.250 31.700 0.087 0.000 0.876 374 I N 1.220 121.750 120.570 -0.068 0.000 2.396 374 I HA 0.615 4.787 4.170 0.003 0.000 0.292 374 I C 1.069 177.098 176.117 -0.146 0.000 0.999 374 I CA 0.725 61.976 61.300 -0.081 0.000 1.310 374 I CB 0.789 38.753 38.000 -0.059 0.000 1.404 374 I HN 0.626 nan 8.210 nan 0.000 0.496 375 G N 4.337 113.063 108.800 -0.123 0.000 2.361 375 G HA2 -0.009 3.952 3.960 0.003 0.000 0.331 375 G HA3 -0.009 3.952 3.960 0.003 0.000 0.331 375 G C -1.382 173.449 174.900 -0.114 0.000 1.324 375 G CA -1.016 43.994 45.100 -0.151 0.000 0.984 375 G HN 0.540 nan 8.290 nan 0.000 0.586 376 E N 0.765 120.894 120.200 -0.119 0.000 2.265 376 E HA 0.283 4.634 4.350 0.003 0.000 0.272 376 E C 0.393 176.959 176.600 -0.058 0.000 1.067 376 E CA -0.077 56.275 56.400 -0.080 0.000 0.900 376 E CB 0.683 30.329 29.700 -0.089 0.000 1.017 376 E HN 0.370 nan 8.360 nan 0.000 0.431 377 R N 3.778 124.264 120.500 -0.023 0.000 2.351 377 R HA 0.271 4.612 4.340 0.003 0.000 0.318 377 R C 0.230 176.559 176.300 0.048 0.000 1.055 377 R CA 0.120 56.226 56.100 0.010 0.000 0.968 377 R CB -0.164 30.144 30.300 0.012 0.000 0.974 377 R HN 0.531 nan 8.270 nan 0.000 0.439 378 I N -0.762 119.860 120.570 0.087 0.000 2.969 378 I HA 0.564 4.735 4.170 0.003 0.000 0.307 378 I C -0.719 175.507 176.117 0.182 0.000 1.149 378 I CA -1.364 60.030 61.300 0.158 0.000 1.008 378 I CB 2.062 40.217 38.000 0.257 0.000 1.232 378 I HN 0.356 nan 8.210 nan 0.000 0.435 379 I N 3.468 124.161 120.570 0.204 0.000 2.441 379 I HA 0.477 4.648 4.170 0.003 0.000 0.295 379 I C -0.776 175.525 176.117 0.306 0.000 0.994 379 I CA -1.033 60.398 61.300 0.219 0.000 1.144 379 I CB 2.133 40.220 38.000 0.145 0.000 1.314 379 I HN 0.304 nan 8.210 nan 0.000 0.445 380 V N 5.816 125.961 119.914 0.384 0.000 2.350 380 V HA 0.799 4.920 4.120 0.003 0.000 0.285 380 V C 0.016 176.376 176.094 0.444 0.000 1.014 380 V CA -0.318 62.269 62.300 0.478 0.000 0.831 380 V CB 1.051 33.225 31.823 0.587 0.000 1.000 380 V HN 0.846 nan 8.190 nan 0.000 0.433 381 A N 3.520 126.460 122.820 0.200 0.000 2.532 381 A HA 1.093 5.415 4.320 0.003 0.000 0.290 381 A C 0.021 177.402 177.584 -0.338 0.000 1.143 381 A CA -0.099 51.819 52.037 -0.198 0.000 0.728 381 A CB 2.218 21.171 19.000 -0.079 0.000 1.317 381 A HN 1.549 nan 8.150 nan 0.000 0.414 382 G N -0.558 107.842 108.800 -0.665 0.000 2.336 382 G HA2 0.519 4.480 3.960 0.003 0.000 0.286 382 G HA3 0.519 4.480 3.960 0.003 0.000 0.286 382 G C -1.488 173.232 174.900 -0.301 0.000 1.269 382 G CA -0.422 44.487 45.100 -0.319 0.000 0.873 382 G HN 0.855 nan 8.290 nan 0.000 0.494 383 R N -1.031 119.373 120.500 -0.160 0.000 2.725 383 R HA 0.680 5.021 4.340 0.003 0.000 0.277 383 R C -1.470 174.778 176.300 -0.085 0.000 0.987 383 R CA -0.609 55.316 56.100 -0.291 0.000 0.901 383 R CB 2.390 32.364 30.300 -0.544 0.000 1.207 383 R HN 0.471 nan 8.270 nan 0.000 0.463 384 V N 4.787 124.666 119.914 -0.058 0.000 2.370 384 V HA 0.472 4.594 4.120 0.003 0.000 0.283 384 V C -0.067 175.992 176.094 -0.058 0.000 1.023 384 V CA -0.527 61.761 62.300 -0.020 0.000 0.857 384 V CB 1.215 33.065 31.823 0.045 0.000 0.985 384 V HN 0.596 nan 8.190 nan 0.000 0.443 385 V N 1.418 121.300 119.914 -0.053 0.000 3.141 385 V HA 0.845 4.967 4.120 0.003 0.000 0.312 385 V C -0.793 175.299 176.094 -0.002 0.000 1.157 385 V CA -0.832 61.447 62.300 -0.034 0.000 1.041 385 V CB 2.312 34.102 31.823 -0.054 0.000 1.071 385 V HN 0.781 nan 8.190 nan 0.000 0.441 386 D N 0.460 120.877 120.400 0.028 0.000 2.437 386 D HA 0.287 4.929 4.640 0.003 0.000 0.259 386 D C 0.745 177.038 176.300 -0.010 0.000 1.118 386 D CA -0.351 53.680 54.000 0.052 0.000 1.017 386 D CB 1.412 42.291 40.800 0.132 0.000 1.120 386 D HN 0.645 nan 8.370 nan 0.000 0.541 387 Q N -0.919 118.830 119.800 -0.084 0.000 2.291 387 Q HA -0.164 4.177 4.340 0.003 0.000 0.206 387 Q C 1.080 176.904 176.000 -0.292 0.000 0.976 387 Q CA 1.292 56.955 55.803 -0.233 0.000 0.875 387 Q CB -0.299 28.236 28.738 -0.338 0.000 0.927 387 Q HN 0.544 nan 8.270 nan 0.000 0.450 388 Y N -0.948 119.340 120.300 -0.020 0.000 2.544 388 Y HA 0.109 4.661 4.550 0.003 0.000 0.286 388 Y C 1.689 177.575 175.900 -0.023 0.000 1.141 388 Y CA 0.738 58.824 58.100 -0.023 0.000 1.299 388 Y CB 0.457 38.904 38.460 -0.022 0.000 1.030 388 Y HN 0.210 nan 8.280 nan 0.000 0.543 389 G N 0.231 109.076 108.800 0.075 0.000 2.159 389 G HA2 -0.281 3.681 3.960 0.003 0.000 0.227 389 G HA3 -0.281 3.681 3.960 0.003 0.000 0.227 389 G C 0.276 175.197 174.900 0.036 0.000 0.986 389 G CA -0.038 45.081 45.100 0.032 0.000 0.651 389 G HN 0.309 nan 8.290 nan 0.000 0.523 390 K N 1.636 122.077 120.400 0.069 0.000 2.322 390 K HA 0.427 4.749 4.320 0.003 0.000 0.283 390 K C -2.163 174.450 176.600 0.023 0.000 1.042 390 K CA -1.520 54.796 56.287 0.049 0.000 0.958 390 K CB 1.137 33.678 32.500 0.068 0.000 0.984 390 K HN 0.100 nan 8.250 nan 0.000 0.473 391 P HA -0.001 nan 4.420 nan 0.000 0.271 391 P C -0.781 176.519 177.300 -0.000 0.000 1.218 391 P CA -0.334 62.745 63.100 -0.034 0.000 0.780 391 P CB 0.784 32.452 31.700 -0.054 0.000 0.901 392 V N 4.560 124.472 119.914 -0.004 0.000 2.257 392 V HA 0.244 4.365 4.120 0.003 0.000 0.269 392 V C -1.832 174.280 176.094 0.030 0.000 1.040 392 V CA -1.808 60.510 62.300 0.031 0.000 0.813 392 V CB 0.735 32.586 31.823 0.048 0.000 1.065 392 V HN 0.567 nan 8.190 nan 0.000 0.457 393 P HA 0.223 nan 4.420 nan 0.000 0.276 393 P C -0.035 177.291 177.300 0.044 0.000 1.244 393 P CA -0.245 62.875 63.100 0.033 0.000 0.801 393 P CB 0.389 32.107 31.700 0.029 0.000 1.006 394 N N -2.385 116.338 118.700 0.039 0.000 2.707 394 N HA -0.174 4.568 4.740 0.003 0.000 0.253 394 N C -0.156 175.409 175.510 0.091 0.000 0.998 394 N CA 0.962 54.039 53.050 0.045 0.000 0.751 394 N CB -1.720 36.785 38.487 0.031 0.000 0.920 394 N HN 0.446 nan 8.380 nan 0.000 0.539 395 T N 0.027 114.639 114.554 0.097 0.000 2.929 395 T HA 0.536 4.888 4.350 0.003 0.000 0.284 395 T C -0.310 174.477 174.700 0.145 0.000 1.014 395 T CA -0.796 61.390 62.100 0.143 0.000 1.051 395 T CB 0.908 69.844 68.868 0.114 0.000 1.028 395 T HN 0.226 nan 8.240 nan 0.000 0.485 396 L N 5.189 126.524 121.223 0.187 0.000 2.319 396 L HA 0.579 4.921 4.340 0.003 0.000 0.280 396 L C -1.045 175.875 176.870 0.083 0.000 1.099 396 L CA 0.074 54.974 54.840 0.101 0.000 0.828 396 L CB 0.650 42.634 42.059 -0.126 0.000 1.150 396 L HN 0.361 nan 8.230 nan 0.000 0.442 397 V N 5.507 125.486 119.914 0.108 0.000 2.409 397 V HA 0.464 4.586 4.120 0.003 0.000 0.290 397 V C -0.358 175.884 176.094 0.247 0.000 1.017 397 V CA -0.636 61.760 62.300 0.161 0.000 0.841 397 V CB 1.357 33.248 31.823 0.115 0.000 1.003 397 V HN 0.801 nan 8.190 nan 0.000 0.426 398 E N 5.083 125.373 120.200 0.150 0.000 2.221 398 E HA 0.881 5.232 4.350 0.003 0.000 0.268 398 E C -0.673 175.854 176.600 -0.122 0.000 0.933 398 E CA -0.845 55.614 56.400 0.099 0.000 0.809 398 E CB 2.465 32.242 29.700 0.127 0.000 1.190 398 E HN 0.725 nan 8.360 nan 0.000 0.406 399 M N 0.058 119.492 119.600 -0.276 0.000 2.520 399 M HA 0.728 5.209 4.480 0.003 0.000 0.280 399 M C -1.983 174.225 176.300 -0.154 0.000 1.232 399 M CA -0.714 54.193 55.300 -0.654 0.000 0.892 399 M CB 1.326 32.956 32.600 -1.617 0.000 1.728 399 M HN 0.613 nan 8.290 nan 0.000 0.475 400 W N 0.536 121.643 121.300 -0.321 0.000 3.118 400 W HA 0.870 5.532 4.660 0.003 0.000 0.328 400 W C -1.843 174.655 176.519 -0.035 0.000 1.239 400 W CA -0.427 56.826 57.345 -0.153 0.000 1.176 400 W CB 0.916 30.325 29.460 -0.084 0.000 1.433 400 W HN 1.166 nan 8.180 nan 0.000 0.562 401 Q N 1.215 121.099 119.800 0.139 0.000 2.841 401 Q HA 0.759 5.100 4.340 0.003 0.000 0.309 401 Q C -1.207 174.681 176.000 -0.186 0.000 0.868 401 Q CA -1.218 54.560 55.803 -0.041 0.000 0.760 401 Q CB 1.360 30.014 28.738 -0.142 0.000 1.454 401 Q HN 0.901 nan 8.270 nan 0.000 0.449 402 A N 0.880 123.288 122.820 -0.686 0.000 2.257 402 A HA 0.607 4.929 4.320 0.003 0.000 0.290 402 A C -0.211 177.233 177.584 -0.235 0.000 1.201 402 A CA 0.035 51.606 52.037 -0.777 0.000 0.863 402 A CB -0.013 18.355 19.000 -1.053 0.000 1.256 402 A HN 0.808 nan 8.150 nan 0.000 0.506 403 N N -1.234 117.352 118.700 -0.189 0.000 2.495 403 N HA 0.426 5.168 4.740 0.003 0.000 0.294 403 N C 0.917 176.249 175.510 -0.297 0.000 1.276 403 N CA 0.199 53.057 53.050 -0.319 0.000 0.973 403 N CB 0.025 38.392 38.487 -0.199 0.000 1.143 403 N HN 0.606 nan 8.380 nan 0.000 0.589 404 A N -1.025 121.591 122.820 -0.341 0.000 1.978 404 A HA -0.000 4.321 4.320 0.003 0.000 0.220 404 A C 1.880 179.399 177.584 -0.109 0.000 1.170 404 A CA 1.931 53.831 52.037 -0.229 0.000 0.636 404 A CB -1.604 17.260 19.000 -0.227 0.000 0.810 404 A HN 0.818 nan 8.150 nan 0.000 0.448 405 G N -2.235 106.531 108.800 -0.055 0.000 2.813 405 G HA2 0.361 4.323 3.960 0.003 0.000 0.209 405 G HA3 0.361 4.323 3.960 0.003 0.000 0.209 405 G C 1.111 176.127 174.900 0.193 0.000 1.150 405 G CA 0.538 45.668 45.100 0.049 0.000 0.785 405 G HN 1.683 nan 8.290 nan 0.000 0.535 406 G N -0.638 108.233 108.800 0.119 0.000 2.132 406 G HA2 -0.224 3.738 3.960 0.003 0.000 0.228 406 G HA3 -0.224 3.738 3.960 0.003 0.000 0.228 406 G C 0.230 175.344 174.900 0.356 0.000 1.000 406 G CA 0.197 45.430 45.100 0.222 0.000 0.693 406 G HN 0.701 nan 8.290 nan 0.000 0.515 407 R N -0.158 120.457 120.500 0.191 0.000 2.346 407 R HA 0.693 5.035 4.340 0.003 0.000 0.311 407 R C -0.592 175.745 176.300 0.061 0.000 0.983 407 R CA -0.965 55.285 56.100 0.249 0.000 0.880 407 R CB 0.298 30.705 30.300 0.178 0.000 1.100 407 R HN 0.145 nan 8.270 nan 0.000 0.453 408 Y N 2.319 122.707 120.300 0.146 0.000 2.334 408 Y HA 0.364 4.916 4.550 0.002 0.000 0.328 408 Y C 0.858 176.819 175.900 0.101 0.000 1.130 408 Y CA -0.416 57.734 58.100 0.083 0.000 1.163 408 Y CB 1.447 39.915 38.460 0.012 0.000 1.207 408 Y HN 0.421 nan 8.280 nan 0.000 0.471 409 R N 3.630 124.263 120.500 0.222 0.000 4.138 409 R HA 0.103 4.445 4.340 0.003 0.000 0.206 409 R C -1.217 175.172 176.300 0.149 0.000 1.667 409 R CA 0.063 56.231 56.100 0.113 0.000 1.481 409 R CB -0.569 29.701 30.300 -0.049 0.000 1.388 409 R HN 0.636 nan 8.270 nan 0.000 0.776 410 H N 1.095 120.219 119.070 0.089 0.000 2.865 410 H HA 0.162 4.720 4.556 0.003 0.000 0.362 410 H C 0.014 175.371 175.328 0.048 0.000 1.114 410 H CA -0.654 55.418 56.048 0.041 0.000 1.208 410 H CB 1.511 31.270 29.762 -0.004 0.000 1.727 410 H HN 0.208 nan 8.280 nan 0.000 0.534 411 K N 2.407 122.956 120.400 0.248 0.000 2.059 411 K HA -0.208 4.114 4.320 0.003 0.000 0.212 411 K C 1.041 177.817 176.600 0.294 0.000 1.050 411 K CA 2.239 58.655 56.287 0.214 0.000 0.927 411 K CB 0.004 32.549 32.500 0.074 0.000 0.714 411 K HN 0.565 nan 8.250 nan 0.000 0.447 412 N N 0.736 119.705 118.700 0.448 0.000 2.521 412 N HA -0.071 4.670 4.740 0.003 0.000 0.188 412 N C -0.240 175.320 175.510 0.084 0.000 1.146 412 N CA -0.131 52.995 53.050 0.127 0.000 0.893 412 N CB 0.125 38.606 38.487 -0.010 0.000 0.975 412 N HN 0.121 nan 8.380 nan 0.000 0.451 413 D N 0.914 121.403 120.400 0.149 0.000 2.365 413 D HA 0.115 4.757 4.640 0.003 0.000 0.237 413 D C 0.339 176.775 176.300 0.226 0.000 1.190 413 D CA -0.276 53.853 54.000 0.216 0.000 0.867 413 D CB 0.506 41.485 40.800 0.299 0.000 1.050 413 D HN -0.106 nan 8.370 nan 0.000 0.491 414 R N 3.154 123.784 120.500 0.216 0.000 2.427 414 R HA 0.033 4.375 4.340 0.003 0.000 0.262 414 R C -0.122 176.304 176.300 0.210 0.000 0.943 414 R CA -0.551 55.652 56.100 0.172 0.000 1.081 414 R CB -0.862 29.509 30.300 0.118 0.000 1.166 414 R HN 0.463 nan 8.270 nan 0.000 0.534 415 Y N 2.662 123.044 120.300 0.137 0.000 2.712 415 Y HA -0.116 4.436 4.550 0.003 0.000 0.333 415 Y C 1.728 177.677 175.900 0.082 0.000 1.225 415 Y CA -0.427 57.723 58.100 0.083 0.000 1.499 415 Y CB 0.756 39.278 38.460 0.104 0.000 1.288 415 Y HN 0.072 nan 8.280 nan 0.000 0.575 416 L N 4.059 125.125 121.223 -0.262 0.000 2.265 416 L HA 0.131 4.472 4.340 0.003 0.000 0.215 416 L C 0.841 177.457 176.870 -0.423 0.000 1.117 416 L CA 1.035 55.704 54.840 -0.284 0.000 0.782 416 L CB -1.046 40.920 42.059 -0.156 0.000 0.914 416 L HN 0.685 nan 8.230 nan 0.000 0.441 417 A N 2.192 124.501 122.820 -0.851 0.000 2.498 417 A HA 0.405 4.726 4.320 0.003 0.000 0.239 417 A C -2.098 175.376 177.584 -0.183 0.000 1.068 417 A CA -0.922 50.834 52.037 -0.467 0.000 0.766 417 A CB -0.647 18.087 19.000 -0.443 0.000 1.003 417 A HN 0.321 nan 8.150 nan 0.000 0.497 418 P HA 0.295 nan 4.420 nan 0.000 0.274 418 P C -0.463 176.837 177.300 0.000 0.000 1.237 418 P CA -0.245 62.835 63.100 -0.034 0.000 0.793 418 P CB 0.612 32.296 31.700 -0.028 0.000 0.977 419 L N 1.139 122.375 121.223 0.023 0.000 2.439 419 L HA 0.277 4.618 4.340 0.003 0.000 0.261 419 L C 0.887 177.776 176.870 0.032 0.000 1.153 419 L CA -0.111 54.751 54.840 0.037 0.000 0.808 419 L CB 0.307 42.397 42.059 0.051 0.000 1.126 419 L HN 0.376 nan 8.230 nan 0.000 0.460 420 D N 2.679 123.102 120.400 0.038 0.000 2.344 420 D HA 0.228 4.869 4.640 0.003 0.000 0.239 420 D C -1.843 174.516 176.300 0.098 0.000 1.064 420 D CA -2.075 51.957 54.000 0.053 0.000 0.829 420 D CB 1.959 42.773 40.800 0.024 0.000 1.129 420 D HN 0.156 nan 8.370 nan 0.000 0.506 421 P HA -0.027 nan 4.420 nan 0.000 0.231 421 P C -0.024 177.483 177.300 0.344 0.000 1.158 421 P CA 0.721 63.953 63.100 0.220 0.000 0.763 421 P CB 0.285 32.074 31.700 0.148 0.000 0.805 422 N N -1.981 116.894 118.700 0.292 0.000 2.187 422 N HA 0.167 4.909 4.740 0.003 0.000 0.212 422 N C -0.726 175.036 175.510 0.420 0.000 1.152 422 N CA -0.274 52.992 53.050 0.361 0.000 0.872 422 N CB 0.196 38.808 38.487 0.208 0.000 1.025 422 N HN 0.024 nan 8.380 nan 0.000 0.514 423 F N -0.462 119.475 119.950 -0.023 0.000 2.539 423 F HA 0.552 5.081 4.527 0.003 0.000 0.318 423 F C 0.884 176.123 175.800 -0.935 0.000 1.135 423 F CA -0.926 56.907 58.000 -0.279 0.000 0.915 423 F CB 1.456 40.357 39.000 -0.166 0.000 1.176 423 F HN -0.096 nan 8.300 nan 0.000 0.440 424 G N 1.848 109.799 108.800 -1.416 0.000 2.497 424 G HA2 0.365 4.327 3.960 0.003 0.000 0.210 424 G HA3 0.365 4.327 3.960 0.003 0.000 0.210 424 G C 0.988 175.371 174.900 -0.862 0.000 1.177 424 G CA 0.325 44.695 45.100 -1.217 0.000 0.822 424 G HN 1.739 nan 8.290 nan 0.000 0.550 425 G N -1.536 106.562 108.800 -1.169 0.000 2.138 425 G HA2 -0.030 3.931 3.960 0.003 0.000 0.193 425 G HA3 -0.030 3.931 3.960 0.003 0.000 0.193 425 G C -0.209 174.556 174.900 -0.226 0.000 0.998 425 G CA 0.025 44.735 45.100 -0.651 0.000 0.668 425 G HN 1.075 nan 8.290 nan 0.000 0.516 426 V N -0.549 119.235 119.914 -0.217 0.000 2.841 426 V HA 0.966 5.088 4.120 0.003 0.000 0.310 426 V C 0.553 176.617 176.094 -0.049 0.000 1.090 426 V CA -0.069 62.191 62.300 -0.068 0.000 0.930 426 V CB 1.874 33.678 31.823 -0.031 0.000 1.014 426 V HN 1.157 nan 8.190 nan 0.000 0.425 427 G N 2.941 111.710 108.800 -0.052 0.000 2.694 427 G HA2 0.910 4.872 3.960 0.003 0.000 0.290 427 G HA3 0.910 4.872 3.960 0.003 0.000 0.290 427 G C -1.351 173.672 174.900 0.206 0.000 1.386 427 G CA -0.948 44.212 45.100 0.099 0.000 0.872 427 G HN 0.978 nan 8.290 nan 0.000 0.475 428 R N -2.136 118.676 120.500 0.519 0.000 2.664 428 R HA 0.772 5.113 4.340 0.003 0.000 0.266 428 R C -0.870 175.690 176.300 0.433 0.000 1.046 428 R CA -0.712 55.685 56.100 0.496 0.000 0.885 428 R CB 1.123 31.633 30.300 0.349 0.000 1.254 428 R HN 1.605 nan 8.270 nan 0.000 0.465 429 C N 0.399 119.819 119.300 0.201 0.000 3.231 429 C HA 0.715 5.177 4.460 0.003 0.000 0.343 429 C C -1.956 172.871 174.990 -0.273 0.000 1.349 429 C CA -0.941 57.925 59.018 -0.253 0.000 1.209 429 C CB 1.100 28.621 27.740 -0.364 0.000 1.475 429 C HN 0.919 nan 8.230 nan 0.000 0.460 430 L N 2.875 123.821 121.223 -0.463 0.000 2.322 430 L HA 0.729 5.070 4.340 0.003 0.000 0.281 430 L C 1.063 177.857 176.870 -0.126 0.000 1.014 430 L CA 0.655 55.344 54.840 -0.252 0.000 0.815 430 L CB 1.967 43.779 42.059 -0.412 0.000 1.247 430 L HN 1.120 nan 8.230 nan 0.000 0.421 431 T N -0.285 114.263 114.554 -0.011 0.000 2.900 431 T HA 0.323 4.675 4.350 0.003 0.000 0.307 431 T C 0.087 174.795 174.700 0.015 0.000 1.065 431 T CA -0.632 61.494 62.100 0.044 0.000 1.105 431 T CB 0.565 69.481 68.868 0.080 0.000 0.979 431 T HN 0.643 nan 8.240 nan 0.000 0.544 432 D N 0.903 121.329 120.400 0.044 0.000 2.478 432 D HA 0.218 4.860 4.640 0.003 0.000 0.274 432 D C 1.334 177.665 176.300 0.051 0.000 1.234 432 D CA -0.699 53.326 54.000 0.042 0.000 1.069 432 D CB -0.141 40.700 40.800 0.069 0.000 1.113 432 D HN 0.413 nan 8.370 nan 0.000 0.571 433 S N -1.203 114.529 115.700 0.053 0.000 2.419 433 S HA -0.141 4.330 4.470 0.003 0.000 0.233 433 S C 1.084 175.721 174.600 0.062 0.000 1.016 433 S CA 1.038 59.267 58.200 0.048 0.000 0.974 433 S CB -0.264 62.962 63.200 0.043 0.000 0.786 433 S HN 0.522 nan 8.310 nan 0.000 0.492 434 D N 0.017 120.485 120.400 0.112 0.000 2.349 434 D HA 0.198 4.839 4.640 0.003 0.000 0.214 434 D C 1.265 177.516 176.300 -0.081 0.000 1.063 434 D CA 0.591 54.663 54.000 0.121 0.000 0.847 434 D CB 0.449 41.496 40.800 0.413 0.000 0.933 434 D HN 0.502 nan 8.370 nan 0.000 0.513 435 G N 0.907 109.667 108.800 -0.066 0.000 2.132 435 G HA2 -0.269 3.692 3.960 0.003 0.000 0.234 435 G HA3 -0.269 3.692 3.960 0.003 0.000 0.234 435 G C -0.147 174.616 174.900 -0.229 0.000 0.989 435 G CA -0.218 44.796 45.100 -0.143 0.000 0.676 435 G HN 0.254 nan 8.290 nan 0.000 0.522 436 Y N 0.032 120.348 120.300 0.027 0.000 2.301 436 Y HA 0.617 5.168 4.550 0.002 0.000 0.325 436 Y C 0.615 176.534 175.900 0.033 0.000 1.203 436 Y CA -0.291 57.800 58.100 -0.015 0.000 1.255 436 Y CB 0.850 39.271 38.460 -0.066 0.000 1.232 436 Y HN 0.451 nan 8.280 nan 0.000 0.501 437 Y N -0.789 119.583 120.300 0.119 0.000 2.588 437 Y HA 0.804 5.356 4.550 0.002 0.000 0.343 437 Y C -0.911 174.997 175.900 0.013 0.000 1.065 437 Y CA -1.433 56.659 58.100 -0.014 0.000 1.038 437 Y CB 1.846 40.296 38.460 -0.016 0.000 1.297 437 Y HN 0.499 nan 8.280 nan 0.000 0.467 438 S N 1.833 117.527 115.700 -0.010 0.000 2.543 438 S HA 0.801 5.272 4.470 0.003 0.000 0.274 438 S C -2.207 172.365 174.600 -0.046 0.000 1.149 438 S CA -0.619 57.593 58.200 0.021 0.000 0.866 438 S CB 0.927 64.131 63.200 0.006 0.000 1.111 438 S HN 0.654 nan 8.310 nan 0.000 0.457 439 F N 1.278 121.442 119.950 0.356 0.000 2.603 439 F HA 0.698 5.226 4.527 0.002 0.000 0.317 439 F C 0.338 176.247 175.800 0.181 0.000 1.066 439 F CA -0.770 57.396 58.000 0.276 0.000 0.941 439 F CB 2.079 41.239 39.000 0.266 0.000 1.291 439 F HN 0.656 nan 8.300 nan 0.000 0.472 440 R N 1.278 121.967 120.500 0.315 0.000 2.480 440 R HA 0.694 5.036 4.340 0.003 0.000 0.306 440 R C -1.071 175.342 176.300 0.189 0.000 0.958 440 R CA 0.008 56.220 56.100 0.186 0.000 0.861 440 R CB 1.935 32.278 30.300 0.072 0.000 1.171 440 R HN 0.906 nan 8.270 nan 0.000 0.445 441 T N 3.016 117.680 114.554 0.183 0.000 2.649 441 T HA 0.471 4.823 4.350 0.003 0.000 0.305 441 T C -1.379 173.385 174.700 0.107 0.000 1.409 441 T CA -0.617 61.601 62.100 0.196 0.000 1.021 441 T CB 0.812 69.803 68.868 0.204 0.000 1.726 441 T HN 0.567 nan 8.240 nan 0.000 0.475 442 I N -0.210 120.374 120.570 0.024 0.000 2.693 442 I HA 0.685 4.856 4.170 0.003 0.000 0.303 442 I C -0.284 175.733 176.117 -0.166 0.000 1.025 442 I CA -1.113 60.111 61.300 -0.128 0.000 1.086 442 I CB 1.707 39.529 38.000 -0.298 0.000 1.268 442 I HN 0.539 nan 8.210 nan 0.000 0.440 443 K N 5.718 125.992 120.400 -0.210 0.000 2.402 443 K HA 0.319 4.641 4.320 0.003 0.000 0.285 443 K C -2.260 174.137 176.600 -0.337 0.000 1.054 443 K CA -1.427 54.646 56.287 -0.356 0.000 1.001 443 K CB 0.452 32.655 32.500 -0.496 0.000 0.946 443 K HN 0.461 nan 8.250 nan 0.000 0.473 444 P HA 0.075 nan 4.420 nan 0.000 0.272 444 P C -0.268 176.914 177.300 -0.196 0.000 1.230 444 P CA -0.340 62.615 63.100 -0.241 0.000 0.788 444 P CB 0.918 32.490 31.700 -0.214 0.000 0.949 445 G N 1.376 110.101 108.800 -0.125 0.000 2.437 445 G HA2 0.529 4.491 3.960 0.003 0.000 0.319 445 G HA3 0.529 4.491 3.960 0.003 0.000 0.319 445 G C -2.714 172.240 174.900 0.090 0.000 1.158 445 G CA -1.659 43.429 45.100 -0.019 0.000 0.899 445 G HN 0.293 nan 8.290 nan 0.000 0.502 446 P HA 0.117 nan 4.420 nan 0.000 0.269 446 P C -1.317 176.233 177.300 0.417 0.000 1.217 446 P CA 0.167 63.442 63.100 0.292 0.000 0.783 446 P CB 0.365 32.223 31.700 0.264 0.000 0.898 447 Y N 2.825 123.287 120.300 0.270 0.000 2.329 447 Y HA 0.407 4.959 4.550 0.002 0.000 0.328 447 Y C -2.672 173.156 175.900 -0.120 0.000 0.992 447 Y CA -2.778 55.343 58.100 0.034 0.000 1.151 447 Y CB 1.654 40.179 38.460 0.108 0.000 1.150 447 Y HN 0.274 nan 8.280 nan 0.000 0.450 448 P HA 0.143 nan 4.420 nan 0.000 0.271 448 P C -1.149 175.664 177.300 -0.811 0.000 1.218 448 P CA 0.360 62.588 63.100 -1.454 0.000 0.780 448 P CB 0.715 31.274 31.700 -1.900 0.000 0.901 449 W N 1.654 122.533 121.300 -0.702 0.000 3.248 449 W HA 0.350 5.011 4.660 0.002 0.000 0.311 449 W C -1.005 175.382 176.519 -0.221 0.000 1.258 449 W CA -1.179 55.961 57.345 -0.341 0.000 1.191 449 W CB 0.407 29.837 29.460 -0.050 0.000 1.389 449 W HN 0.222 nan 8.180 nan 0.000 0.561 450 R N 2.669 123.071 120.500 -0.163 0.000 2.878 450 R HA 0.075 4.417 4.340 0.003 0.000 0.239 450 R C -0.113 175.932 176.300 -0.426 0.000 1.515 450 R CA 0.279 56.215 56.100 -0.272 0.000 1.210 450 R CB -0.179 30.045 30.300 -0.127 0.000 1.209 450 R HN 0.530 nan 8.270 nan 0.000 0.610 451 N N 0.965 119.205 118.700 -0.768 0.000 3.039 451 N HA 0.128 4.870 4.740 0.003 0.000 0.188 451 N C 0.578 175.834 175.510 -0.423 0.000 1.310 451 N CA 0.360 52.974 53.050 -0.726 0.000 1.111 451 N CB 0.250 37.937 38.487 -1.332 0.000 1.311 451 N HN 0.347 nan 8.380 nan 0.000 0.490 452 G N -0.458 108.091 108.800 -0.418 0.000 2.557 452 G HA2 0.333 4.295 3.960 0.003 0.000 0.292 452 G HA3 0.333 4.295 3.960 0.003 0.000 0.292 452 G C -1.853 172.901 174.900 -0.245 0.000 1.237 452 G CA -0.792 44.167 45.100 -0.234 0.000 0.978 452 G HN 0.315 nan 8.290 nan 0.000 0.498 453 P HA -0.002 nan 4.420 nan 0.000 0.226 453 P C 0.452 177.683 177.300 -0.117 0.000 1.153 453 P CA 1.033 64.057 63.100 -0.126 0.000 0.777 453 P CB 0.367 32.024 31.700 -0.071 0.000 0.794 454 N N -0.449 118.191 118.700 -0.100 0.000 2.636 454 N HA 0.070 4.811 4.740 0.003 0.000 0.287 454 N C -1.389 174.150 175.510 0.048 0.000 1.817 454 N CA -0.167 52.883 53.050 -0.001 0.000 0.842 454 N CB -0.118 38.436 38.487 0.112 0.000 1.353 454 N HN -0.272 nan 8.380 nan 0.000 0.500 455 D N 0.108 120.390 120.400 -0.197 0.000 2.210 455 D HA 0.373 5.015 4.640 0.003 0.000 0.249 455 D C -0.637 175.619 176.300 -0.073 0.000 1.062 455 D CA 0.315 54.252 54.000 -0.106 0.000 0.891 455 D CB 0.764 41.297 40.800 -0.444 0.000 1.186 455 D HN 0.209 nan 8.370 nan 0.000 0.432 456 W N 1.691 123.160 121.300 0.282 0.000 2.968 456 W HA 0.283 4.944 4.660 0.003 0.000 0.337 456 W C 0.078 176.770 176.519 0.288 0.000 1.060 456 W CA -0.869 56.654 57.345 0.296 0.000 1.240 456 W CB 1.116 30.642 29.460 0.110 0.000 1.370 456 W HN -0.090 nan 8.180 nan 0.000 0.459 457 R N 2.665 123.380 120.500 0.358 0.000 2.594 457 R HA 0.306 4.648 4.340 0.003 0.000 0.272 457 R C -2.200 174.254 176.300 0.257 0.000 1.074 457 R CA -1.952 54.218 56.100 0.116 0.000 1.105 457 R CB -0.140 30.140 30.300 -0.033 0.000 1.008 457 R HN 0.099 nan 8.270 nan 0.000 0.472 458 P HA 0.038 nan 4.420 nan 0.000 0.273 458 P C -0.721 176.793 177.300 0.356 0.000 1.250 458 P CA -0.178 63.043 63.100 0.201 0.000 0.793 458 P CB 0.485 32.243 31.700 0.097 0.000 1.011 459 A N 2.220 125.216 122.820 0.293 0.000 2.548 459 A HA 0.282 4.604 4.320 0.003 0.000 0.247 459 A C 0.252 178.084 177.584 0.413 0.000 1.067 459 A CA 0.627 52.822 52.037 0.264 0.000 0.757 459 A CB -0.878 18.204 19.000 0.137 0.000 0.996 459 A HN 0.721 nan 8.150 nan 0.000 0.504 460 H N 0.111 119.242 119.070 0.102 0.000 3.016 460 H HA 0.675 5.232 4.556 0.003 0.000 0.362 460 H C -1.858 173.288 175.328 -0.303 0.000 1.233 460 H CA -1.298 54.621 56.048 -0.215 0.000 1.124 460 H CB 1.090 30.625 29.762 -0.378 0.000 1.850 460 H HN 0.430 nan 8.280 nan 0.000 0.549 461 I N 2.727 123.008 120.570 -0.483 0.000 2.418 461 I HA 0.154 4.325 4.170 0.003 0.000 0.287 461 I C -0.117 175.689 176.117 -0.519 0.000 1.008 461 I CA -0.670 60.361 61.300 -0.448 0.000 1.104 461 I CB 1.511 39.368 38.000 -0.239 0.000 1.264 461 I HN 0.454 nan 8.210 nan 0.000 0.438 462 H N 6.053 124.726 119.070 -0.662 0.000 2.722 462 H HA 0.312 4.870 4.556 0.003 0.000 0.328 462 H C -1.035 173.705 175.328 -0.981 0.000 1.067 462 H CA 0.531 55.996 56.048 -0.971 0.000 1.447 462 H CB 0.951 29.527 29.762 -1.976 0.000 1.469 462 H HN 0.289 nan 8.280 nan 0.000 0.544 463 F N 0.016 119.623 119.950 -0.571 0.000 2.563 463 F HA 0.480 5.009 4.527 0.003 0.000 0.316 463 F C 0.577 176.330 175.800 -0.077 0.000 1.076 463 F CA -0.677 57.145 58.000 -0.297 0.000 0.921 463 F CB 2.472 41.386 39.000 -0.144 0.000 1.209 463 F HN 0.547 nan 8.300 nan 0.000 0.462 464 G N 2.722 111.664 108.800 0.237 0.000 2.739 464 G HA2 0.684 4.646 3.960 0.003 0.000 0.291 464 G HA3 0.684 4.646 3.960 0.003 0.000 0.291 464 G C -1.863 173.152 174.900 0.192 0.000 1.478 464 G CA -0.473 44.775 45.100 0.246 0.000 1.062 464 G HN 0.441 nan 8.290 nan 0.000 0.532 465 I N 1.851 122.517 120.570 0.159 0.000 2.466 465 I HA 0.266 4.437 4.170 0.003 0.000 0.289 465 I C 1.283 177.465 176.117 0.107 0.000 1.026 465 I CA -0.691 60.684 61.300 0.126 0.000 1.078 465 I CB 2.258 40.326 38.000 0.112 0.000 1.249 465 I HN 0.553 nan 8.210 nan 0.000 0.429 466 S N 4.148 119.918 115.700 0.117 0.000 2.329 466 S HA 0.357 4.829 4.470 0.003 0.000 0.215 466 S C 1.165 175.828 174.600 0.105 0.000 1.031 466 S CA 0.487 58.776 58.200 0.149 0.000 0.985 466 S CB -0.697 62.674 63.200 0.285 0.000 0.917 466 S HN 1.423 nan 8.310 nan 0.000 0.441 467 G N 1.929 110.793 108.800 0.107 0.000 2.828 467 G HA2 -0.122 3.840 3.960 0.003 0.000 0.463 467 G HA3 -0.122 3.840 3.960 0.003 0.000 0.463 467 G C -2.212 172.731 174.900 0.073 0.000 1.394 467 G CA -0.280 44.865 45.100 0.075 0.000 0.862 467 G HN 0.389 nan 8.290 nan 0.000 0.540 468 P HA 0.153 nan 4.420 nan 0.000 0.242 468 P C 0.588 177.896 177.300 0.013 0.000 1.197 468 P CA 1.630 64.783 63.100 0.088 0.000 0.765 468 P CB -0.057 31.764 31.700 0.203 0.000 0.936 469 S N -1.227 114.407 115.700 -0.111 0.000 2.636 469 S HA 0.279 4.750 4.470 0.003 0.000 0.266 469 S C 0.932 175.431 174.600 -0.169 0.000 1.147 469 S CA -0.716 57.379 58.200 -0.176 0.000 0.815 469 S CB 0.044 63.021 63.200 -0.372 0.000 1.119 469 S HN -0.030 nan 8.310 nan 0.000 0.470 470 I N -1.032 119.462 120.570 -0.126 0.000 2.361 470 I HA 0.117 4.288 4.170 0.003 0.000 0.251 470 I C 2.162 178.202 176.117 -0.129 0.000 1.133 470 I CA 1.508 62.759 61.300 -0.082 0.000 1.413 470 I CB -0.755 37.221 38.000 -0.040 0.000 1.073 470 I HN 0.704 nan 8.210 nan 0.000 0.424 471 A N 1.713 124.389 122.820 -0.240 0.000 2.015 471 A HA -0.144 4.177 4.320 0.003 0.000 0.219 471 A C 2.401 179.830 177.584 -0.258 0.000 1.163 471 A CA 2.158 54.038 52.037 -0.263 0.000 0.646 471 A CB -1.137 17.661 19.000 -0.337 0.000 0.806 471 A HN 0.682 nan 8.150 nan 0.000 0.448 472 T N -3.300 111.065 114.554 -0.314 0.000 3.057 472 T HA 0.145 4.497 4.350 0.003 0.000 0.254 472 T C 0.882 175.550 174.700 -0.053 0.000 1.094 472 T CA 0.388 62.385 62.100 -0.172 0.000 1.088 472 T CB -0.227 68.537 68.868 -0.173 0.000 0.934 472 T HN 0.178 nan 8.240 nan 0.000 0.497 473 K N 1.733 122.106 120.400 -0.046 0.000 2.511 473 K HA 0.318 4.639 4.320 0.003 0.000 0.280 473 K C -0.814 175.806 176.600 0.033 0.000 1.008 473 K CA -0.508 55.789 56.287 0.016 0.000 1.050 473 K CB -0.177 32.336 32.500 0.022 0.000 0.889 473 K HN 0.400 nan 8.250 nan 0.000 0.484 474 L N 5.219 126.483 121.223 0.069 0.000 2.472 474 L HA 0.575 4.916 4.340 0.003 0.000 0.260 474 L C -1.463 175.482 176.870 0.125 0.000 0.963 474 L CA -0.460 54.433 54.840 0.090 0.000 0.829 474 L CB 1.719 43.841 42.059 0.105 0.000 1.348 474 L HN 0.725 nan 8.230 nan 0.000 0.408 475 I N 3.214 123.862 120.570 0.130 0.000 2.436 475 I HA 0.605 4.777 4.170 0.003 0.000 0.289 475 I C -0.312 175.886 176.117 0.134 0.000 1.010 475 I CA -0.181 61.216 61.300 0.162 0.000 1.098 475 I CB 2.106 40.224 38.000 0.197 0.000 1.266 475 I HN 0.659 nan 8.210 nan 0.000 0.434 476 T N 4.657 119.281 114.554 0.118 0.000 2.681 476 T HA 0.518 4.869 4.350 0.003 0.000 0.296 476 T C -1.789 172.872 174.700 -0.065 0.000 1.157 476 T CA -0.478 61.656 62.100 0.056 0.000 1.025 476 T CB 1.945 70.870 68.868 0.096 0.000 1.441 476 T HN 0.593 nan 8.240 nan 0.000 0.504 477 Q N 1.127 120.787 119.800 -0.233 0.000 2.331 477 Q HA 0.553 4.895 4.340 0.003 0.000 0.272 477 Q C -1.342 174.121 176.000 -0.896 0.000 1.062 477 Q CA -0.697 54.767 55.803 -0.566 0.000 0.806 477 Q CB 2.991 31.289 28.738 -0.734 0.000 1.312 477 Q HN 0.621 nan 8.270 nan 0.000 0.431 478 L N 2.424 123.026 121.223 -1.035 0.000 2.312 478 L HA 0.495 4.837 4.340 0.003 0.000 0.281 478 L C -1.554 174.550 176.870 -1.276 0.000 1.070 478 L CA -0.441 53.585 54.840 -1.356 0.000 0.805 478 L CB 0.434 41.606 42.059 -1.477 0.000 1.174 478 L HN 0.599 nan 8.230 nan 0.000 0.434 479 Y N 3.426 123.342 120.300 -0.641 0.000 2.528 479 Y HA 0.505 5.057 4.550 0.003 0.000 0.335 479 Y C -0.606 174.891 175.900 -0.672 0.000 1.093 479 Y CA -0.627 57.175 58.100 -0.496 0.000 1.134 479 Y CB 1.402 39.724 38.460 -0.229 0.000 1.253 479 Y HN 0.351 nan 8.280 nan 0.000 0.478 480 F N 0.423 120.356 119.950 -0.029 0.000 2.420 480 F HA 0.261 4.789 4.527 0.002 0.000 0.342 480 F C 0.485 176.287 175.800 0.003 0.000 1.113 480 F CA -1.181 56.733 58.000 -0.143 0.000 1.059 480 F CB 1.062 39.886 39.000 -0.294 0.000 1.128 480 F HN 0.459 nan 8.300 nan 0.000 0.475 481 E N 1.981 122.331 120.200 0.251 0.000 2.502 481 E HA 0.220 4.572 4.350 0.003 0.000 0.261 481 E C 1.240 177.950 176.600 0.183 0.000 0.974 481 E CA 0.982 57.509 56.400 0.212 0.000 0.936 481 E CB 0.303 30.158 29.700 0.257 0.000 0.926 481 E HN 0.937 nan 8.360 nan 0.000 0.459 482 G N 4.018 112.888 108.800 0.116 0.000 2.212 482 G HA2 -0.317 3.644 3.960 0.003 0.000 0.266 482 G HA3 -0.317 3.644 3.960 0.003 0.000 0.266 482 G C 0.153 175.089 174.900 0.061 0.000 0.978 482 G CA 0.250 45.398 45.100 0.079 0.000 0.632 482 G HN 0.767 nan 8.290 nan 0.000 0.537 483 D N 1.761 122.209 120.400 0.081 0.000 2.479 483 D HA 0.174 4.815 4.640 0.003 0.000 0.257 483 D C 0.220 176.530 176.300 0.017 0.000 1.230 483 D CA -0.781 53.253 54.000 0.057 0.000 0.912 483 D CB 1.101 41.964 40.800 0.106 0.000 1.130 483 D HN 0.270 nan 8.370 nan 0.000 0.515 484 P HA -0.132 nan 4.420 nan 0.000 0.222 484 P C 1.800 179.088 177.300 -0.020 0.000 1.147 484 P CA 0.608 63.699 63.100 -0.014 0.000 0.790 484 P CB 0.334 32.021 31.700 -0.023 0.000 0.780 485 L N -0.973 120.242 121.223 -0.013 0.000 2.201 485 L HA -0.105 4.237 4.340 0.003 0.000 0.212 485 L C 2.709 179.556 176.870 -0.038 0.000 1.105 485 L CA 0.838 55.678 54.840 -0.001 0.000 0.775 485 L CB -0.739 41.346 42.059 0.044 0.000 0.913 485 L HN -0.121 nan 8.230 nan 0.000 0.440 486 I N 0.670 121.190 120.570 -0.083 0.000 2.113 486 I HA -0.256 3.915 4.170 0.003 0.000 0.242 486 I C -0.292 175.724 176.117 -0.169 0.000 1.064 486 I CA 1.640 62.825 61.300 -0.193 0.000 1.320 486 I CB -1.725 36.156 38.000 -0.198 0.000 1.028 486 I HN 0.264 nan 8.210 nan 0.000 0.406 487 P HA -0.109 nan 4.420 nan 0.000 0.230 487 P C 1.292 178.560 177.300 -0.054 0.000 1.158 487 P CA 1.505 64.559 63.100 -0.076 0.000 0.769 487 P CB -0.083 31.587 31.700 -0.050 0.000 0.807 488 M N -2.185 117.392 119.600 -0.038 0.000 2.382 488 M HA 0.120 4.601 4.480 0.003 0.000 0.247 488 M C 0.870 177.182 176.300 0.021 0.000 1.104 488 M CA -0.085 55.215 55.300 -0.000 0.000 1.030 488 M CB -0.060 32.555 32.600 0.026 0.000 1.424 488 M HN -0.142 nan 8.290 nan 0.000 0.486 489 C N 3.693 122.983 119.300 -0.018 0.000 2.482 489 C HA 0.249 4.710 4.460 0.003 0.000 0.378 489 C C -1.093 173.897 174.990 -0.001 0.000 1.284 489 C CA -1.494 57.531 59.018 0.012 0.000 1.826 489 C CB 0.467 28.154 27.740 -0.089 0.000 2.473 489 C HN 0.259 nan 8.230 nan 0.000 0.562 490 P HA -0.092 nan 4.420 nan 0.000 0.218 490 P C 1.351 178.649 177.300 -0.004 0.000 1.148 490 P CA 1.546 64.700 63.100 0.090 0.000 0.822 490 P CB 0.068 31.877 31.700 0.182 0.000 0.784 491 I N -1.364 119.120 120.570 -0.144 0.000 2.193 491 I HA -0.179 3.993 4.170 0.003 0.000 0.240 491 I C 2.250 178.248 176.117 -0.199 0.000 1.084 491 I CA 1.120 62.208 61.300 -0.354 0.000 1.365 491 I CB -0.881 36.757 38.000 -0.603 0.000 1.064 491 I HN -0.211 nan 8.210 nan 0.000 0.410 492 V N 1.182 120.963 119.914 -0.222 0.000 2.324 492 V HA -0.326 3.795 4.120 0.003 0.000 0.250 492 V C 2.144 178.153 176.094 -0.143 0.000 1.060 492 V CA 1.946 64.105 62.300 -0.235 0.000 1.042 492 V CB -0.739 30.850 31.823 -0.390 0.000 0.650 492 V HN 0.412 nan 8.190 nan 0.000 0.450 493 K N 0.771 121.108 120.400 -0.106 0.000 2.574 493 K HA -0.059 4.263 4.320 0.003 0.000 0.193 493 K C 2.030 178.614 176.600 -0.027 0.000 1.035 493 K CA 1.072 57.323 56.287 -0.060 0.000 0.982 493 K CB -0.231 32.248 32.500 -0.034 0.000 0.795 493 K HN 0.686 nan 8.250 nan 0.000 0.491 494 S N 0.546 116.235 115.700 -0.018 0.000 2.481 494 S HA -0.015 4.457 4.470 0.003 0.000 0.231 494 S C 0.859 175.456 174.600 -0.005 0.000 0.996 494 S CA 0.213 58.432 58.200 0.032 0.000 0.942 494 S CB -0.330 62.917 63.200 0.079 0.000 0.768 494 S HN 0.148 nan 8.310 nan 0.000 0.520 495 I N 1.861 122.396 120.570 -0.057 0.000 2.352 495 I HA 0.332 4.503 4.170 0.003 0.000 0.290 495 I C 1.348 177.396 176.117 -0.116 0.000 1.036 495 I CA -0.342 60.888 61.300 -0.116 0.000 1.336 495 I CB 1.311 39.198 38.000 -0.189 0.000 1.407 495 I HN 0.204 nan 8.210 nan 0.000 0.497 496 A N 5.199 127.957 122.820 -0.104 0.000 1.970 496 A HA -0.090 4.232 4.320 0.003 0.000 0.216 496 A C 1.066 178.591 177.584 -0.098 0.000 1.170 496 A CA 0.705 52.697 52.037 -0.074 0.000 0.645 496 A CB -0.381 18.601 19.000 -0.030 0.000 0.816 496 A HN 0.815 nan 8.150 nan 0.000 0.447 497 N N 0.475 119.072 118.700 -0.171 0.000 2.420 497 N HA 0.239 4.980 4.740 0.003 0.000 0.249 497 N C -1.684 173.697 175.510 -0.215 0.000 1.033 497 N CA -1.869 51.075 53.050 -0.177 0.000 0.944 497 N CB 1.467 39.820 38.487 -0.223 0.000 1.113 497 N HN -0.011 nan 8.380 nan 0.000 0.502 498 P HA -0.206 nan 4.420 nan 0.000 0.216 498 P C 0.393 177.636 177.300 -0.094 0.000 1.150 498 P CA 1.403 64.447 63.100 -0.093 0.000 0.843 498 P CB 0.360 32.033 31.700 -0.045 0.000 0.787 499 E N -0.012 120.147 120.200 -0.069 0.000 2.153 499 E HA -0.108 4.243 4.350 0.003 0.000 0.194 499 E C 2.282 178.822 176.600 -0.100 0.000 0.988 499 E CA 1.524 57.932 56.400 0.014 0.000 0.811 499 E CB -0.739 29.079 29.700 0.197 0.000 0.746 499 E HN 0.243 nan 8.360 nan 0.000 0.466 500 A N 0.247 122.746 122.820 -0.535 0.000 1.929 500 A HA -0.087 4.235 4.320 0.003 0.000 0.216 500 A C 2.401 179.773 177.584 -0.353 0.000 1.176 500 A CA 0.847 52.373 52.037 -0.853 0.000 0.628 500 A CB -0.478 17.495 19.000 -1.711 0.000 0.816 500 A HN 0.133 nan 8.150 nan 0.000 0.444 501 V N 0.403 120.161 119.914 -0.260 0.000 2.324 501 V HA -0.311 3.810 4.120 0.003 0.000 0.250 501 V C 2.695 178.766 176.094 -0.038 0.000 1.060 501 V CA 2.103 64.326 62.300 -0.130 0.000 1.042 501 V CB -0.816 30.930 31.823 -0.128 0.000 0.650 501 V HN 0.542 nan 8.190 nan 0.000 0.450 502 Q N -0.245 119.540 119.800 -0.025 0.000 2.135 502 Q HA -0.257 4.085 4.340 0.003 0.000 0.204 502 Q C 2.266 178.309 176.000 0.071 0.000 0.981 502 Q CA 1.630 57.452 55.803 0.031 0.000 0.856 502 Q CB -0.432 28.329 28.738 0.038 0.000 0.902 502 Q HN 0.706 nan 8.270 nan 0.000 0.425 503 Q N -0.148 119.696 119.800 0.073 0.000 2.291 503 Q HA -0.052 4.290 4.340 0.003 0.000 0.206 503 Q C 1.808 177.905 176.000 0.161 0.000 0.976 503 Q CA 0.620 56.484 55.803 0.102 0.000 0.875 503 Q CB 0.066 28.883 28.738 0.132 0.000 0.927 503 Q HN 0.377 nan 8.270 nan 0.000 0.450 504 L N 0.331 121.656 121.223 0.170 0.000 2.591 504 L HA 0.148 4.489 4.340 0.003 0.000 0.228 504 L C 0.499 177.466 176.870 0.162 0.000 1.133 504 L CA -0.051 54.929 54.840 0.233 0.000 0.880 504 L CB 0.198 42.371 42.059 0.190 0.000 1.033 504 L HN 0.116 nan 8.230 nan 0.000 0.450 505 I N 0.918 121.585 120.570 0.162 0.000 2.312 505 I HA 0.238 4.410 4.170 0.003 0.000 0.291 505 I C 0.681 176.874 176.117 0.127 0.000 1.031 505 I CA -0.348 61.009 61.300 0.096 0.000 1.293 505 I CB 1.261 39.317 38.000 0.094 0.000 1.403 505 I HN -0.041 nan 8.210 nan 0.000 0.484 506 A N 7.912 130.735 122.820 0.005 0.000 2.425 506 A HA 0.406 4.728 4.320 0.003 0.000 0.249 506 A C -0.063 177.695 177.584 0.290 0.000 1.084 506 A CA -0.414 51.706 52.037 0.138 0.000 0.781 506 A CB 0.332 19.266 19.000 -0.110 0.000 1.019 506 A HN 0.571 nan 8.150 nan 0.000 0.490 507 K N 1.594 122.190 120.400 0.327 0.000 2.138 507 K HA 0.335 4.657 4.320 0.003 0.000 0.263 507 K C -0.591 176.127 176.600 0.198 0.000 0.965 507 K CA -0.876 55.580 56.287 0.281 0.000 0.868 507 K CB 1.854 34.442 32.500 0.148 0.000 1.083 507 K HN 0.608 nan 8.250 nan 0.000 0.443 508 L N 2.323 123.559 121.223 0.023 0.000 2.559 508 L HA -0.030 4.311 4.340 0.003 0.000 0.274 508 L C -0.118 176.627 176.870 -0.208 0.000 1.205 508 L CA 0.866 55.457 54.840 -0.416 0.000 0.907 508 L CB 0.009 41.919 42.059 -0.248 0.000 1.153 508 L HN 0.493 nan 8.230 nan 0.000 0.490 509 D N 4.935 125.181 120.400 -0.257 0.000 2.412 509 D HA 0.162 4.804 4.640 0.003 0.000 0.276 509 D C 0.855 177.092 176.300 -0.105 0.000 1.196 509 D CA -0.360 53.574 54.000 -0.110 0.000 0.905 509 D CB 0.598 41.371 40.800 -0.044 0.000 1.081 509 D HN 0.477 nan 8.370 nan 0.000 0.502 510 M N 0.920 120.464 119.600 -0.093 0.000 2.202 510 M HA -0.110 4.371 4.480 0.003 0.000 0.262 510 M C 1.275 177.548 176.300 -0.045 0.000 1.063 510 M CA 0.940 56.198 55.300 -0.069 0.000 1.097 510 M CB -0.750 31.819 32.600 -0.052 0.000 1.382 510 M HN 0.387 nan 8.290 nan 0.000 0.413 511 N N 0.242 118.919 118.700 -0.038 0.000 2.453 511 N HA -0.143 4.599 4.740 0.003 0.000 0.183 511 N C 1.079 176.571 175.510 -0.029 0.000 1.041 511 N CA 0.911 53.943 53.050 -0.029 0.000 0.900 511 N CB -0.303 38.169 38.487 -0.024 0.000 0.961 511 N HN 0.392 nan 8.380 nan 0.000 0.443 512 N N 0.337 119.019 118.700 -0.030 0.000 2.220 512 N HA 0.152 4.893 4.740 0.003 0.000 0.195 512 N C -0.118 175.384 175.510 -0.014 0.000 1.123 512 N CA -0.177 52.859 53.050 -0.022 0.000 0.874 512 N CB 0.364 38.842 38.487 -0.016 0.000 0.995 512 N HN 0.120 nan 8.380 nan 0.000 0.498 513 A N 0.307 123.113 122.820 -0.023 0.000 2.448 513 A HA 0.257 4.578 4.320 0.003 0.000 0.239 513 A C -0.111 177.468 177.584 -0.008 0.000 1.080 513 A CA -0.000 52.027 52.037 -0.016 0.000 0.779 513 A CB 0.078 19.060 19.000 -0.031 0.000 1.026 513 A HN 0.264 nan 8.150 nan 0.000 0.499 514 N N 1.512 120.211 118.700 -0.000 0.000 2.546 514 N HA 0.389 5.131 4.740 0.003 0.000 0.238 514 N C -2.875 172.634 175.510 -0.002 0.000 0.984 514 N CA -1.504 51.547 53.050 0.001 0.000 0.935 514 N CB 0.978 39.470 38.487 0.009 0.000 1.122 514 N HN 0.256 nan 8.380 nan 0.000 0.510 515 P HA -0.063 nan 4.420 nan 0.000 0.263 515 P C 0.433 177.731 177.300 -0.004 0.000 1.168 515 P CA 0.370 63.467 63.100 -0.006 0.000 0.759 515 P CB 0.350 32.046 31.700 -0.007 0.000 0.782 516 M N -0.325 119.272 119.600 -0.005 0.000 2.762 516 M HA -0.259 4.222 4.480 0.003 0.000 0.190 516 M C 0.293 176.592 176.300 -0.001 0.000 0.586 516 M CA 1.350 56.648 55.300 -0.003 0.000 0.620 516 M CB -2.091 30.507 32.600 -0.003 0.000 2.269 516 M HN 0.487 nan 8.290 nan 0.000 0.563 517 D N -0.414 119.986 120.400 0.001 0.000 3.118 517 D HA 0.269 4.910 4.640 0.003 0.000 0.222 517 D C 0.122 176.427 176.300 0.008 0.000 1.470 517 D CA 1.637 55.639 54.000 0.005 0.000 1.347 517 D CB 0.898 41.703 40.800 0.008 0.000 1.221 517 D HN 0.617 nan 8.370 nan 0.000 0.326 518 C N 0.770 120.076 119.300 0.011 0.000 3.241 518 C HA 0.704 5.165 4.460 0.003 0.000 0.348 518 C C -0.063 174.937 174.990 0.018 0.000 1.180 518 C CA -1.349 57.681 59.018 0.020 0.000 1.273 518 C CB 0.048 27.809 27.740 0.035 0.000 1.620 518 C HN 0.317 nan 8.230 nan 0.000 0.510 519 L N 2.017 123.253 121.223 0.021 0.000 2.482 519 L HA 0.727 5.068 4.340 0.003 0.000 0.242 519 L C 0.774 177.660 176.870 0.026 0.000 1.210 519 L CA 0.296 55.133 54.840 -0.005 0.000 0.819 519 L CB 0.759 42.809 42.059 -0.015 0.000 1.203 519 L HN 1.133 nan 8.230 nan 0.000 0.495 520 A N 0.025 122.810 122.820 -0.058 0.000 2.547 520 A HA 0.687 5.009 4.320 0.003 0.000 0.297 520 A C -1.923 175.566 177.584 -0.158 0.000 1.056 520 A CA -0.394 51.651 52.037 0.013 0.000 0.688 520 A CB 1.089 20.101 19.000 0.020 0.000 1.282 520 A HN 0.452 nan 8.150 nan 0.000 0.400 521 Y N 0.112 120.502 120.300 0.149 0.000 2.446 521 Y HA 0.716 5.267 4.550 0.002 0.000 0.345 521 Y C 0.362 176.352 175.900 0.150 0.000 0.984 521 Y CA -0.489 57.710 58.100 0.165 0.000 1.058 521 Y CB 2.136 40.734 38.460 0.229 0.000 1.220 521 Y HN 0.790 nan 8.280 nan 0.000 0.455 522 R N 2.584 123.242 120.500 0.264 0.000 2.294 522 R HA 0.529 4.871 4.340 0.003 0.000 0.319 522 R C -2.162 174.307 176.300 0.281 0.000 0.984 522 R CA -0.381 55.837 56.100 0.197 0.000 0.861 522 R CB 0.345 30.711 30.300 0.110 0.000 1.104 522 R HN 0.569 nan 8.270 nan 0.000 0.451 523 F N 4.543 124.532 119.950 0.065 0.000 2.716 523 F HA 0.394 4.922 4.527 0.002 0.000 0.354 523 F C -1.337 174.504 175.800 0.068 0.000 1.168 523 F CA -0.963 57.052 58.000 0.026 0.000 1.045 523 F CB 1.095 40.057 39.000 -0.064 0.000 1.311 523 F HN 0.552 nan 8.300 nan 0.000 0.477 524 D N 6.413 126.597 120.400 -0.360 0.000 2.210 524 D HA 0.467 5.108 4.640 0.003 0.000 0.249 524 D C -0.147 175.797 176.300 -0.594 0.000 1.062 524 D CA 0.223 54.032 54.000 -0.318 0.000 0.891 524 D CB 2.251 42.947 40.800 -0.173 0.000 1.186 524 D HN 0.417 nan 8.370 nan 0.000 0.432 525 I N 1.218 121.556 120.570 -0.388 0.000 2.509 525 I HA 0.276 4.448 4.170 0.003 0.000 0.293 525 I C -0.539 175.484 176.117 -0.157 0.000 1.020 525 I CA -1.013 60.080 61.300 -0.346 0.000 1.088 525 I CB 2.163 40.013 38.000 -0.251 0.000 1.267 525 I HN -0.087 nan 8.210 nan 0.000 0.430 526 V N 6.819 126.668 119.914 -0.109 0.000 2.384 526 V HA 0.460 4.582 4.120 0.003 0.000 0.287 526 V C 0.134 176.225 176.094 -0.004 0.000 1.020 526 V CA -0.503 61.764 62.300 -0.054 0.000 0.850 526 V CB 1.593 33.379 31.823 -0.061 0.000 0.987 526 V HN 0.494 nan 8.190 nan 0.000 0.436 527 L N 3.687 124.920 121.223 0.017 0.000 2.376 527 L HA 0.620 4.961 4.340 0.003 0.000 0.267 527 L C 0.664 177.576 176.870 0.069 0.000 1.035 527 L CA -1.105 53.769 54.840 0.056 0.000 0.800 527 L CB 1.089 43.188 42.059 0.067 0.000 1.290 527 L HN 0.529 nan 8.230 nan 0.000 0.462 528 R N 0.376 120.939 120.500 0.105 0.000 2.537 528 R HA 0.082 4.423 4.340 0.003 0.000 0.281 528 R C 0.250 176.668 176.300 0.196 0.000 0.988 528 R CA -0.048 56.136 56.100 0.141 0.000 1.077 528 R CB -0.001 30.413 30.300 0.190 0.000 0.932 528 R HN 0.789 nan 8.270 nan 0.000 0.409 529 G N 1.900 110.738 108.800 0.064 0.000 2.380 529 G HA2 -0.046 3.916 3.960 0.003 0.000 0.242 529 G HA3 -0.046 3.916 3.960 0.003 0.000 0.242 529 G C -0.541 174.516 174.900 0.263 0.000 1.298 529 G CA -0.306 44.825 45.100 0.051 0.000 0.878 529 G HN 0.576 nan 8.290 nan 0.000 0.542 530 Q N 0.960 120.927 119.800 0.278 0.000 2.333 530 Q HA 0.506 4.847 4.340 0.003 0.000 0.265 530 Q C 0.208 176.119 176.000 -0.148 0.000 0.989 530 Q CA -0.893 54.813 55.803 -0.162 0.000 0.842 530 Q CB 0.953 29.597 28.738 -0.157 0.000 1.262 530 Q HN 0.762 nan 8.270 nan 0.000 0.451 531 R N 0.399 120.738 120.500 -0.269 0.000 2.888 531 R HA 0.772 5.114 4.340 0.003 0.000 0.266 531 R C -1.015 175.103 176.300 -0.304 0.000 1.020 531 R CA -0.864 55.058 56.100 -0.297 0.000 0.963 531 R CB 0.770 30.930 30.300 -0.234 0.000 1.197 531 R HN 0.355 nan 8.270 nan 0.000 0.481 532 K N 0.524 120.763 120.400 -0.268 0.000 2.185 532 K HA 0.269 4.590 4.320 0.003 0.000 0.271 532 K C 0.258 176.685 176.600 -0.289 0.000 1.013 532 K CA -0.107 56.046 56.287 -0.223 0.000 0.943 532 K CB 0.452 32.856 32.500 -0.160 0.000 0.998 532 K HN 0.795 nan 8.250 nan 0.000 0.468 533 T N -0.178 114.242 114.554 -0.224 0.000 2.898 533 T HA 0.494 4.846 4.350 0.003 0.000 0.301 533 T C 0.047 174.646 174.700 -0.168 0.000 1.049 533 T CA 0.057 62.024 62.100 -0.222 0.000 1.095 533 T CB 0.071 68.875 68.868 -0.107 0.000 0.976 533 T HN 0.971 nan 8.240 nan 0.000 0.539 534 H N -0.818 118.262 119.070 0.016 0.000 2.930 534 H HA 0.490 5.048 4.556 0.002 0.000 0.371 534 H C -0.262 175.161 175.328 0.159 0.000 1.169 534 H CA -2.420 53.643 56.048 0.024 0.000 1.157 534 H CB -0.171 29.676 29.762 0.142 0.000 1.789 534 H HN 0.544 nan 8.280 nan 0.000 0.547 535 F N -0.744 119.292 119.950 0.142 0.000 2.914 535 F HA -0.284 4.245 4.527 0.003 0.000 0.233 535 F C 0.674 176.513 175.800 0.066 0.000 1.018 535 F CA 1.165 59.207 58.000 0.069 0.000 0.807 535 F CB -1.634 37.384 39.000 0.030 0.000 0.684 535 F HN 0.647 nan 8.300 nan 0.000 0.790 536 E N 0.000 120.302 120.200 0.170 0.000 2.725 536 E HA 0.000 4.352 4.350 0.003 0.000 0.291 536 E CA 0.000 56.469 56.400 0.115 0.000 0.976 536 E CB 0.000 29.739 29.700 0.065 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440