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 3pcg_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 0.000 177.299 177.300 -0.002 0.000 1.155 301 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 301 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 302 A N 0.140 122.958 122.820 -0.004 0.000 2.425 302 A HA 0.610 4.931 4.320 0.002 0.000 0.242 302 A C 0.268 177.856 177.584 0.006 0.000 1.077 302 A CA 0.847 52.885 52.037 0.001 0.000 0.781 302 A CB -0.234 18.765 19.000 -0.002 0.000 1.020 302 A HN 1.009 nan 8.150 nan 0.000 0.494 303 Q N 0.219 120.026 119.800 0.011 0.000 2.423 303 Q HA 0.516 4.857 4.340 0.002 0.000 0.278 303 Q C -0.887 175.124 176.000 0.018 0.000 1.097 303 Q CA -0.217 55.592 55.803 0.010 0.000 0.809 303 Q CB 1.219 29.959 28.738 0.003 0.000 1.391 303 Q HN 0.886 nan 8.270 nan 0.000 0.428 304 D N 0.695 121.105 120.400 0.016 0.000 2.508 304 D HA 0.135 4.776 4.640 0.002 0.000 0.224 304 D C 0.346 176.645 176.300 -0.002 0.000 1.171 304 D CA 0.323 54.335 54.000 0.019 0.000 1.006 304 D CB 0.042 40.853 40.800 0.020 0.000 1.073 304 D HN 0.619 nan 8.370 nan 0.000 0.513 305 N N 0.222 118.917 118.700 -0.009 0.000 2.171 305 N HA 0.106 4.847 4.740 0.002 0.000 0.212 305 N C -0.536 174.921 175.510 -0.087 0.000 1.184 305 N CA -0.480 52.544 53.050 -0.043 0.000 0.888 305 N CB 0.829 39.295 38.487 -0.035 0.000 1.038 305 N HN -0.016 nan 8.380 nan 0.000 0.517 306 S N -0.168 115.475 115.700 -0.094 0.000 2.599 306 S HA 0.609 5.080 4.470 0.002 0.000 0.294 306 S C -1.015 173.430 174.600 -0.258 0.000 1.094 306 S CA -0.837 57.222 58.200 -0.236 0.000 0.931 306 S CB 1.851 64.855 63.200 -0.326 0.000 1.093 306 S HN 0.054 nan 8.310 nan 0.000 0.488 307 R N 0.893 121.143 120.500 -0.417 0.000 2.670 307 R HA 0.539 4.880 4.340 0.002 0.000 0.289 307 R C -1.698 174.284 176.300 -0.530 0.000 0.965 307 R CA -0.465 55.464 56.100 -0.284 0.000 0.899 307 R CB 1.017 31.213 30.300 -0.174 0.000 1.173 307 R HN 0.521 nan 8.270 nan 0.000 0.456 308 F N 0.681 120.646 119.950 0.026 0.000 2.458 308 F HA 0.293 4.821 4.527 0.001 0.000 0.336 308 F C 0.680 176.503 175.800 0.037 0.000 1.114 308 F CA -1.014 57.012 58.000 0.042 0.000 0.987 308 F CB 1.535 40.556 39.000 0.034 0.000 1.130 308 F HN 0.030 nan 8.300 nan 0.000 0.458 309 V N 5.250 125.262 119.914 0.164 0.000 2.584 309 V HA -0.129 3.992 4.120 0.002 0.000 0.303 309 V C 0.643 176.798 176.094 0.100 0.000 1.035 309 V CA -0.138 62.213 62.300 0.085 0.000 1.172 309 V CB -0.551 31.261 31.823 -0.018 0.000 0.896 309 V HN 0.330 nan 8.190 nan 0.000 0.486 310 I N 5.708 126.325 120.570 0.078 0.000 2.845 310 I HA 0.010 4.181 4.170 0.002 0.000 0.296 310 I C 1.178 177.339 176.117 0.073 0.000 1.216 310 I CA 0.455 61.801 61.300 0.076 0.000 1.438 310 I CB -0.490 37.547 38.000 0.062 0.000 1.342 310 I HN 0.626 nan 8.210 nan 0.000 0.577 311 R N 3.509 124.064 120.500 0.092 0.000 2.643 311 R HA 0.037 4.378 4.340 0.002 0.000 0.270 311 R C -0.140 176.248 176.300 0.146 0.000 1.061 311 R CA -0.378 55.803 56.100 0.135 0.000 1.107 311 R CB 0.401 30.782 30.300 0.135 0.000 0.999 311 R HN 0.476 nan 8.270 nan 0.000 0.460 312 D N 2.199 122.714 120.400 0.191 0.000 2.428 312 D HA 0.079 4.720 4.640 0.002 0.000 0.221 312 D C 0.422 176.897 176.300 0.292 0.000 1.123 312 D CA -0.227 53.878 54.000 0.175 0.000 0.869 312 D CB 0.642 41.499 40.800 0.094 0.000 1.032 312 D HN 0.343 nan 8.370 nan 0.000 0.506 313 R N 2.559 123.193 120.500 0.223 0.000 2.323 313 R HA 0.086 4.427 4.340 0.002 0.000 0.198 313 R C 0.857 177.265 176.300 0.181 0.000 0.988 313 R CA 0.201 56.428 56.100 0.212 0.000 1.041 313 R CB 0.286 30.667 30.300 0.134 0.000 0.926 313 R HN 0.358 nan 8.270 nan 0.000 0.476 314 N N -0.441 118.368 118.700 0.182 0.000 2.388 314 N HA -0.093 4.648 4.740 0.002 0.000 0.176 314 N C 1.002 176.618 175.510 0.177 0.000 1.062 314 N CA 0.388 53.527 53.050 0.148 0.000 0.895 314 N CB 0.193 38.752 38.487 0.121 0.000 1.018 314 N HN 0.376 nan 8.380 nan 0.000 0.456 315 W N 2.220 123.516 121.300 -0.007 0.000 2.444 315 W HA -0.006 4.653 4.660 -0.000 0.000 0.308 315 W C 0.501 176.947 176.519 -0.121 0.000 1.183 315 W CA 0.837 58.128 57.345 -0.089 0.000 1.340 315 W CB -0.228 29.139 29.460 -0.155 0.000 1.138 315 W HN -0.003 nan 8.180 nan 0.000 0.510 316 H N 1.363 120.509 119.070 0.126 0.000 2.679 316 H HA 0.090 4.647 4.556 0.002 0.000 0.369 316 H C -1.763 173.556 175.328 -0.015 0.000 1.178 316 H CA -0.891 55.171 56.048 0.023 0.000 1.419 316 H CB -0.148 29.670 29.762 0.093 0.000 1.458 316 H HN -0.108 nan 8.280 nan 0.000 0.605 317 P HA 0.005 nan 4.420 nan 0.000 0.269 317 P C 0.116 177.470 177.300 0.090 0.000 1.209 317 P CA -0.283 62.855 63.100 0.063 0.000 0.776 317 P CB 1.024 32.763 31.700 0.065 0.000 0.876 318 K N 1.384 121.825 120.400 0.068 0.000 2.120 318 K HA 0.308 4.629 4.320 0.002 0.000 0.245 318 K C 1.532 178.170 176.600 0.064 0.000 1.024 318 K CA -0.352 55.974 56.287 0.065 0.000 0.906 318 K CB 0.088 32.618 32.500 0.051 0.000 1.051 318 K HN 0.433 nan 8.250 nan 0.000 0.491 319 A N 0.890 123.741 122.820 0.051 0.000 1.855 319 A HA -0.082 4.239 4.320 0.002 0.000 0.215 319 A C 0.742 178.348 177.584 0.037 0.000 1.191 319 A CA 0.993 53.055 52.037 0.041 0.000 0.613 319 A CB -0.252 18.765 19.000 0.027 0.000 0.829 319 A HN 0.429 nan 8.150 nan 0.000 0.442 320 L N 1.798 123.040 121.223 0.031 0.000 2.261 320 L HA 0.470 4.811 4.340 0.002 0.000 0.289 320 L C -0.171 176.723 176.870 0.040 0.000 1.059 320 L CA 0.675 55.529 54.840 0.024 0.000 0.816 320 L CB 0.968 43.035 42.059 0.014 0.000 1.191 320 L HN 0.256 nan 8.230 nan 0.000 0.431 321 T N 2.642 117.231 114.554 0.058 0.000 3.209 321 T HA 0.392 4.743 4.350 0.002 0.000 0.366 321 T C -1.979 172.777 174.700 0.093 0.000 1.293 321 T CA -1.459 60.691 62.100 0.084 0.000 1.417 321 T CB 0.815 69.757 68.868 0.125 0.000 1.013 321 T HN 0.401 nan 8.240 nan 0.000 0.572 322 P HA -0.141 nan 4.420 nan 0.000 0.218 322 P C 0.977 178.315 177.300 0.064 0.000 1.147 322 P CA 1.154 64.279 63.100 0.041 0.000 0.827 322 P CB 0.131 31.844 31.700 0.021 0.000 0.778 323 D N -2.543 117.909 120.400 0.086 0.000 2.264 323 D HA -0.136 4.505 4.640 0.002 0.000 0.208 323 D C 0.512 176.922 176.300 0.183 0.000 0.966 323 D CA 0.837 54.893 54.000 0.092 0.000 0.864 323 D CB -0.578 40.264 40.800 0.069 0.000 0.933 323 D HN 0.230 nan 8.370 nan 0.000 0.499 324 Y N 2.288 122.630 120.300 0.071 0.000 2.802 324 Y HA 0.187 4.738 4.550 0.002 0.000 0.330 324 Y C 1.049 177.008 175.900 0.099 0.000 1.193 324 Y CA -1.165 57.024 58.100 0.148 0.000 1.427 324 Y CB -0.437 38.117 38.460 0.156 0.000 1.357 324 Y HN -0.246 nan 8.280 nan 0.000 0.501 325 K N 1.136 121.625 120.400 0.148 0.000 2.077 325 K HA -0.228 4.093 4.320 0.002 0.000 0.213 325 K C 1.592 178.113 176.600 -0.132 0.000 1.051 325 K CA 2.409 58.690 56.287 -0.010 0.000 0.929 325 K CB -0.126 32.368 32.500 -0.011 0.000 0.715 325 K HN 0.507 nan 8.250 nan 0.000 0.451 326 T N 0.730 115.123 114.554 -0.268 0.000 2.929 326 T HA -0.127 4.224 4.350 0.002 0.000 0.271 326 T C 2.003 176.482 174.700 -0.368 0.000 1.085 326 T CA 1.523 63.431 62.100 -0.319 0.000 1.125 326 T CB -0.257 68.431 68.868 -0.300 0.000 0.874 326 T HN 0.431 nan 8.240 nan 0.000 0.494 327 S N 1.027 116.417 115.700 -0.516 0.000 2.474 327 S HA 0.006 4.477 4.470 0.002 0.000 0.235 327 S C 1.954 176.476 174.600 -0.130 0.000 0.997 327 S CA 0.331 58.363 58.200 -0.281 0.000 0.949 327 S CB -0.738 62.346 63.200 -0.193 0.000 0.766 327 S HN 0.502 nan 8.310 nan 0.000 0.517 328 I N 2.104 122.608 120.570 -0.110 0.000 2.127 328 I HA -0.152 4.019 4.170 0.002 0.000 0.241 328 I C 2.933 179.019 176.117 -0.051 0.000 1.075 328 I CA 1.554 62.820 61.300 -0.058 0.000 1.334 328 I CB -0.506 37.468 38.000 -0.043 0.000 1.040 328 I HN 0.464 nan 8.210 nan 0.000 0.405 329 A N 0.209 122.993 122.820 -0.059 0.000 2.208 329 A HA 0.055 4.376 4.320 0.002 0.000 0.209 329 A C 1.732 179.290 177.584 -0.044 0.000 1.161 329 A CA 0.429 52.440 52.037 -0.044 0.000 0.782 329 A CB -0.268 18.709 19.000 -0.039 0.000 0.816 329 A HN 0.367 nan 8.150 nan 0.000 0.477 330 R N 0.536 121.000 120.500 -0.060 0.000 2.696 330 R HA 0.185 4.526 4.340 0.002 0.000 0.355 330 R C -0.537 175.742 176.300 -0.034 0.000 1.138 330 R CA 0.407 56.478 56.100 -0.048 0.000 1.059 330 R CB 0.334 30.600 30.300 -0.057 0.000 1.380 330 R HN 0.430 nan 8.270 nan 0.000 0.578 331 S N 0.145 115.829 115.700 -0.027 0.000 2.532 331 S HA 0.569 5.040 4.470 0.002 0.000 0.299 331 S C -2.586 172.010 174.600 -0.006 0.000 1.105 331 S CA -1.768 56.425 58.200 -0.012 0.000 1.018 331 S CB 2.088 65.282 63.200 -0.010 0.000 1.021 331 S HN -0.111 nan 8.310 nan 0.000 0.483 332 P HA 0.347 nan 4.420 nan 0.000 0.268 332 P C 0.346 177.648 177.300 0.003 0.000 1.205 332 P CA -0.588 62.513 63.100 0.002 0.000 0.771 332 P CB 0.545 32.248 31.700 0.005 0.000 0.858 333 R N 0.377 120.879 120.500 0.003 0.000 2.223 333 R HA 0.099 4.440 4.340 0.002 0.000 0.198 333 R C 0.637 176.941 176.300 0.007 0.000 0.984 333 R CA 0.509 56.612 56.100 0.004 0.000 1.018 333 R CB 0.074 30.375 30.300 0.002 0.000 0.945 333 R HN 0.585 nan 8.270 nan 0.000 0.479 334 Q N 0.536 120.340 119.800 0.007 0.000 2.306 334 Q HA 0.397 4.738 4.340 0.002 0.000 0.241 334 Q C -0.215 175.792 176.000 0.011 0.000 0.948 334 Q CA -0.264 55.544 55.803 0.008 0.000 0.886 334 Q CB 1.147 29.889 28.738 0.007 0.000 1.227 334 Q HN 0.058 nan 8.270 nan 0.000 0.457 335 A N 2.115 124.943 122.820 0.013 0.000 2.425 335 A HA 0.274 4.595 4.320 0.002 0.000 0.242 335 A C 0.190 177.783 177.584 0.015 0.000 1.077 335 A CA -0.396 51.650 52.037 0.016 0.000 0.781 335 A CB 0.110 19.120 19.000 0.016 0.000 1.020 335 A HN 0.677 nan 8.150 nan 0.000 0.494 336 L N 1.482 122.716 121.223 0.018 0.000 2.461 336 L HA 0.155 4.496 4.340 0.002 0.000 0.272 336 L C -0.180 176.700 176.870 0.018 0.000 1.197 336 L CA -0.306 54.544 54.840 0.017 0.000 0.836 336 L CB 0.585 42.656 42.059 0.019 0.000 1.105 336 L HN 0.407 nan 8.230 nan 0.000 0.477 337 V N 2.221 122.145 119.914 0.016 0.000 2.364 337 V HA 0.131 4.252 4.120 0.002 0.000 0.272 337 V C 0.410 176.516 176.094 0.020 0.000 1.036 337 V CA -0.324 61.986 62.300 0.017 0.000 0.880 337 V CB 1.348 33.179 31.823 0.015 0.000 0.991 337 V HN 0.781 nan 8.190 nan 0.000 0.460 338 S N 6.497 122.211 115.700 0.023 0.000 2.548 338 S HA 0.597 5.068 4.470 0.002 0.000 0.277 338 S C -0.105 174.511 174.600 0.026 0.000 1.315 338 S CA -0.251 57.965 58.200 0.026 0.000 1.050 338 S CB 0.320 63.538 63.200 0.029 0.000 0.918 338 S HN 0.693 nan 8.310 nan 0.000 0.497 339 I N 0.617 121.203 120.570 0.028 0.000 2.828 339 I HA 0.690 4.861 4.170 0.002 0.000 0.302 339 I C -2.581 173.557 176.117 0.034 0.000 1.101 339 I CA -2.644 58.673 61.300 0.028 0.000 1.031 339 I CB 1.582 39.596 38.000 0.024 0.000 1.231 339 I HN 0.345 nan 8.210 nan 0.000 0.427 340 P HA 0.226 nan 4.420 nan 0.000 0.272 340 P C -1.196 176.132 177.300 0.045 0.000 1.230 340 P CA -0.176 62.948 63.100 0.041 0.000 0.788 340 P CB 0.578 32.300 31.700 0.036 0.000 0.949 341 Q N 0.338 120.172 119.800 0.056 0.000 2.288 341 Q HA 0.417 4.758 4.340 0.002 0.000 0.254 341 Q C 0.325 176.359 176.000 0.057 0.000 0.932 341 Q CA -0.161 55.684 55.803 0.071 0.000 0.902 341 Q CB 0.895 29.698 28.738 0.108 0.000 1.203 341 Q HN 0.625 nan 8.270 nan 0.000 0.415 342 S N 1.088 116.821 115.700 0.054 0.000 2.740 342 S HA 0.380 4.851 4.470 0.002 0.000 0.300 342 S C 0.634 175.264 174.600 0.048 0.000 1.147 342 S CA -0.880 57.345 58.200 0.042 0.000 0.871 342 S CB 0.548 63.766 63.200 0.031 0.000 1.173 342 S HN 0.758 nan 8.310 nan 0.000 0.510 343 I N 1.336 121.928 120.570 0.037 0.000 2.399 343 I HA -0.170 4.001 4.170 0.002 0.000 0.254 343 I C 2.061 178.197 176.117 0.033 0.000 1.146 343 I CA 1.557 62.879 61.300 0.037 0.000 1.412 343 I CB -0.334 37.680 38.000 0.023 0.000 1.076 343 I HN 0.731 nan 8.210 nan 0.000 0.432 344 S N 0.456 116.172 115.700 0.026 0.000 2.368 344 S HA -0.195 4.276 4.470 0.002 0.000 0.225 344 S C 1.702 176.311 174.600 0.015 0.000 1.030 344 S CA 1.756 59.966 58.200 0.017 0.000 0.999 344 S CB -0.174 63.035 63.200 0.014 0.000 0.844 344 S HN 0.532 nan 8.310 nan 0.000 0.459 345 E N 0.175 120.391 120.200 0.026 0.000 2.276 345 E HA 0.023 4.374 4.350 0.002 0.000 0.193 345 E C 2.132 178.747 176.600 0.026 0.000 0.983 345 E CA 1.043 57.453 56.400 0.018 0.000 0.861 345 E CB -0.252 29.468 29.700 0.033 0.000 0.817 345 E HN 0.607 nan 8.360 nan 0.000 0.485 346 T N -1.614 112.998 114.554 0.098 0.000 3.129 346 T HA 0.062 4.413 4.350 0.002 0.000 0.251 346 T C 0.816 175.620 174.700 0.173 0.000 1.117 346 T CA 0.359 62.592 62.100 0.222 0.000 1.034 346 T CB -0.421 68.630 68.868 0.306 0.000 0.968 346 T HN 0.130 nan 8.240 nan 0.000 0.526 347 T N -2.022 112.569 114.554 0.062 0.000 2.940 347 T HA 0.806 5.157 4.350 0.002 0.000 0.288 347 T C -0.013 174.678 174.700 -0.014 0.000 1.045 347 T CA -0.491 61.629 62.100 0.034 0.000 1.018 347 T CB 1.925 70.806 68.868 0.022 0.000 1.151 347 T HN 0.535 nan 8.240 nan 0.000 0.529 348 G N 0.450 109.233 108.800 -0.029 0.000 2.523 348 G HA2 0.630 4.591 3.960 0.002 0.000 0.291 348 G HA3 0.630 4.591 3.960 0.002 0.000 0.291 348 G C -3.159 171.673 174.900 -0.113 0.000 1.450 348 G CA -1.114 43.952 45.100 -0.057 0.000 0.790 348 G HN 0.792 nan 8.290 nan 0.000 0.496 349 P HA 0.225 nan 4.420 nan 0.000 0.271 349 P C -1.008 175.978 177.300 -0.524 0.000 1.218 349 P CA -0.450 62.393 63.100 -0.429 0.000 0.780 349 P CB 1.163 32.471 31.700 -0.653 0.000 0.901 350 N N 1.915 120.314 118.700 -0.501 0.000 2.417 350 N HA 0.168 4.909 4.740 0.002 0.000 0.274 350 N C -0.471 174.784 175.510 -0.424 0.000 0.987 350 N CA -0.425 52.431 53.050 -0.324 0.000 0.912 350 N CB 0.475 38.867 38.487 -0.158 0.000 1.177 350 N HN 0.147 nan 8.380 nan 0.000 0.490 351 F N 1.442 121.404 119.950 0.020 0.000 2.692 351 F HA 0.200 4.728 4.527 0.001 0.000 0.303 351 F C 2.162 177.985 175.800 0.039 0.000 1.114 351 F CA -0.243 57.785 58.000 0.046 0.000 1.361 351 F CB 0.141 39.217 39.000 0.128 0.000 1.063 351 F HN 0.433 nan 8.300 nan 0.000 0.550 352 S N -0.645 115.062 115.700 0.011 0.000 2.402 352 S HA -0.253 4.218 4.470 0.002 0.000 0.233 352 S C 1.254 175.707 174.600 -0.245 0.000 1.030 352 S CA 1.601 59.712 58.200 -0.148 0.000 1.003 352 S CB -0.560 62.413 63.200 -0.378 0.000 0.813 352 S HN 0.593 nan 8.310 nan 0.000 0.477 353 H N -0.752 118.392 119.070 0.124 0.000 2.517 353 H HA 0.363 4.920 4.556 0.002 0.000 0.282 353 H C -0.017 175.318 175.328 0.013 0.000 1.023 353 H CA -0.627 55.462 56.048 0.068 0.000 1.169 353 H CB 0.155 29.937 29.762 0.033 0.000 1.454 353 H HN 0.158 nan 8.280 nan 0.000 0.556 354 L N 1.455 122.690 121.223 0.020 0.000 2.426 354 L HA 0.276 4.617 4.340 0.002 0.000 0.271 354 L C 0.872 177.486 176.870 -0.425 0.000 1.169 354 L CA -0.049 54.632 54.840 -0.264 0.000 0.836 354 L CB 0.724 42.503 42.059 -0.466 0.000 1.112 354 L HN 0.169 nan 8.230 nan 0.000 0.465 355 G N 4.756 113.362 108.800 -0.324 0.000 2.530 355 G HA2 0.355 4.316 3.960 0.002 0.000 0.313 355 G HA3 0.355 4.316 3.960 0.002 0.000 0.313 355 G C -0.701 174.054 174.900 -0.241 0.000 0.971 355 G CA -0.372 44.623 45.100 -0.174 0.000 1.237 355 G HN 0.420 nan 8.290 nan 0.000 0.446 356 F N 1.548 121.519 119.950 0.034 0.000 2.384 356 F HA 0.509 5.037 4.527 0.002 0.000 0.338 356 F C 1.270 177.080 175.800 0.016 0.000 1.103 356 F CA -0.440 57.577 58.000 0.028 0.000 1.157 356 F CB 1.322 40.339 39.000 0.028 0.000 1.167 356 F HN 0.481 nan 8.300 nan 0.000 0.529 357 G N 0.456 109.372 108.800 0.193 0.000 2.539 357 G HA2 0.395 4.356 3.960 0.002 0.000 0.258 357 G HA3 0.395 4.356 3.960 0.002 0.000 0.258 357 G C 0.764 175.700 174.900 0.061 0.000 1.202 357 G CA -0.217 44.936 45.100 0.088 0.000 0.851 357 G HN 0.922 nan 8.290 nan 0.000 0.556 358 A N 0.197 122.958 122.820 -0.099 0.000 1.978 358 A HA -0.083 4.238 4.320 0.002 0.000 0.220 358 A C 1.461 178.878 177.584 -0.279 0.000 1.170 358 A CA 1.388 53.270 52.037 -0.258 0.000 0.636 358 A CB -0.334 18.363 19.000 -0.505 0.000 0.810 358 A HN 0.655 nan 8.150 nan 0.000 0.448 359 H N -1.135 118.042 119.070 0.177 0.000 2.475 359 H HA 0.154 4.711 4.556 0.002 0.000 0.276 359 H C 0.113 175.550 175.328 0.182 0.000 1.126 359 H CA -0.220 55.917 56.048 0.148 0.000 1.023 359 H CB 0.014 29.816 29.762 0.066 0.000 1.669 359 H HN 0.383 nan 8.280 nan 0.000 0.573 360 D N 0.465 121.063 120.400 0.329 0.000 2.221 360 D HA -0.144 4.497 4.640 0.002 0.000 0.204 360 D C 1.706 178.229 176.300 0.371 0.000 0.982 360 D CA 1.303 55.492 54.000 0.314 0.000 0.857 360 D CB -0.055 40.943 40.800 0.331 0.000 0.934 360 D HN 0.775 nan 8.370 nan 0.000 0.475 361 H N -2.449 116.753 119.070 0.220 0.000 2.594 361 H HA 0.270 4.827 4.556 0.001 0.000 0.279 361 H C -0.408 175.123 175.328 0.337 0.000 1.042 361 H CA -0.470 55.766 56.048 0.313 0.000 1.177 361 H CB 0.361 30.112 29.762 -0.017 0.000 1.524 361 H HN -0.220 nan 8.280 nan 0.000 0.537 362 D N 1.207 121.468 120.400 -0.232 0.000 2.464 362 D HA 0.081 4.722 4.640 0.002 0.000 0.243 362 D C 0.387 176.694 176.300 0.012 0.000 1.104 362 D CA -0.643 53.251 54.000 -0.177 0.000 0.883 362 D CB 1.027 41.638 40.800 -0.314 0.000 1.050 362 D HN 0.230 nan 8.370 nan 0.000 0.524 363 L N 3.144 124.414 121.223 0.079 0.000 2.549 363 L HA -0.016 4.325 4.340 0.002 0.000 0.229 363 L C 1.952 178.909 176.870 0.146 0.000 1.158 363 L CA 0.503 55.389 54.840 0.075 0.000 0.842 363 L CB -0.311 41.791 42.059 0.072 0.000 0.952 363 L HN 0.431 nan 8.230 nan 0.000 0.452 364 L N -1.338 119.958 121.223 0.121 0.000 2.179 364 L HA -0.015 4.326 4.340 0.002 0.000 0.208 364 L C 1.819 178.725 176.870 0.059 0.000 1.096 364 L CA 1.600 56.507 54.840 0.113 0.000 0.779 364 L CB -0.177 41.924 42.059 0.070 0.000 0.922 364 L HN 0.211 nan 8.230 nan 0.000 0.443 365 L N -1.098 120.120 121.223 -0.009 0.000 2.781 365 L HA 0.157 4.498 4.340 0.002 0.000 0.245 365 L C 1.380 178.239 176.870 -0.018 0.000 1.118 365 L CA 0.133 54.923 54.840 -0.083 0.000 0.918 365 L CB -0.248 41.606 42.059 -0.341 0.000 1.246 365 L HN 0.283 nan 8.230 nan 0.000 0.526 366 N N 0.413 119.150 118.700 0.062 0.000 2.521 366 N HA -0.096 4.645 4.740 0.002 0.000 0.188 366 N C 0.210 175.808 175.510 0.146 0.000 1.146 366 N CA 0.333 53.458 53.050 0.126 0.000 0.893 366 N CB 0.001 38.579 38.487 0.152 0.000 0.975 366 N HN 0.199 nan 8.380 nan 0.000 0.451 372 L N 1.439 122.691 121.223 0.049 0.000 2.322 372 L HA 0.663 5.004 4.340 0.002 0.000 0.279 372 L C -1.870 175.038 176.870 0.063 0.000 1.036 372 L CA -2.018 52.854 54.840 0.053 0.000 0.807 372 L CB 1.300 43.377 42.059 0.030 0.000 1.226 372 L HN 0.314 nan 8.230 nan 0.000 0.433 373 P HA 0.208 nan 4.420 nan 0.000 0.270 373 P C -0.642 176.647 177.300 -0.018 0.000 1.223 373 P CA -0.037 63.103 63.100 0.066 0.000 0.785 373 P CB 0.471 32.240 31.700 0.115 0.000 0.923 374 I N 0.941 121.473 120.570 -0.063 0.000 2.365 374 I HA 0.610 4.781 4.170 0.002 0.000 0.291 374 I C 1.005 177.036 176.117 -0.143 0.000 1.004 374 I CA 0.654 61.906 61.300 -0.079 0.000 1.311 374 I CB 0.707 38.670 38.000 -0.061 0.000 1.401 374 I HN 0.602 nan 8.210 nan 0.000 0.491 375 G N 4.573 113.303 108.800 -0.116 0.000 2.369 375 G HA2 -0.007 3.954 3.960 0.002 0.000 0.307 375 G HA3 -0.007 3.954 3.960 0.002 0.000 0.307 375 G C -1.368 173.471 174.900 -0.101 0.000 1.327 375 G CA -0.998 44.018 45.100 -0.140 0.000 0.963 375 G HN 0.534 nan 8.290 nan 0.000 0.590 376 E N 0.854 120.990 120.200 -0.107 0.000 2.220 376 E HA 0.280 4.631 4.350 0.002 0.000 0.272 376 E C 0.451 177.027 176.600 -0.039 0.000 1.099 376 E CA -0.044 56.316 56.400 -0.066 0.000 0.907 376 E CB 0.644 30.299 29.700 -0.075 0.000 1.022 376 E HN 0.357 nan 8.360 nan 0.000 0.428 377 R N 3.398 123.895 120.500 -0.006 0.000 2.401 377 R HA 0.324 4.665 4.340 0.002 0.000 0.299 377 R C 0.235 176.576 176.300 0.068 0.000 1.064 377 R CA 0.150 56.266 56.100 0.027 0.000 1.000 377 R CB 0.067 30.383 30.300 0.027 0.000 0.973 377 R HN 0.539 nan 8.270 nan 0.000 0.438 378 I N -0.888 119.746 120.570 0.107 0.000 2.913 378 I HA 0.499 4.670 4.170 0.002 0.000 0.302 378 I C -0.876 175.362 176.117 0.202 0.000 1.246 378 I CA -1.191 60.215 61.300 0.177 0.000 1.010 378 I CB 2.044 40.207 38.000 0.272 0.000 1.259 378 I HN 0.401 nan 8.210 nan 0.000 0.434 379 I N 4.356 125.055 120.570 0.215 0.000 2.359 379 I HA 0.487 4.658 4.170 0.002 0.000 0.294 379 I C -0.702 175.596 176.117 0.302 0.000 0.987 379 I CA -1.098 60.334 61.300 0.221 0.000 1.225 379 I CB 1.985 40.071 38.000 0.144 0.000 1.366 379 I HN 0.311 nan 8.210 nan 0.000 0.466 380 V N 5.931 126.064 119.914 0.364 0.000 2.378 380 V HA 0.759 4.880 4.120 0.002 0.000 0.288 380 V C 0.069 176.381 176.094 0.364 0.000 1.016 380 V CA -0.295 62.269 62.300 0.440 0.000 0.840 380 V CB 1.194 33.345 31.823 0.548 0.000 0.994 380 V HN 0.874 nan 8.190 nan 0.000 0.431 381 A N 3.575 126.483 122.820 0.146 0.000 2.532 381 A HA 1.092 5.413 4.320 0.002 0.000 0.290 381 A C 0.007 177.393 177.584 -0.329 0.000 1.143 381 A CA -0.101 51.789 52.037 -0.246 0.000 0.728 381 A CB 2.236 21.165 19.000 -0.119 0.000 1.317 381 A HN 1.508 nan 8.150 nan 0.000 0.414 382 G N -0.522 107.904 108.800 -0.623 0.000 2.325 382 G HA2 0.522 4.483 3.960 0.002 0.000 0.295 382 G HA3 0.522 4.483 3.960 0.002 0.000 0.295 382 G C -1.573 173.264 174.900 -0.105 0.000 1.274 382 G CA -0.669 44.322 45.100 -0.181 0.000 0.857 382 G HN 0.764 nan 8.290 nan 0.000 0.499 383 R N -1.116 119.372 120.500 -0.020 0.000 2.795 383 R HA 0.684 5.025 4.340 0.002 0.000 0.275 383 R C -1.338 174.945 176.300 -0.028 0.000 0.981 383 R CA -0.653 55.342 56.100 -0.176 0.000 0.917 383 R CB 2.449 32.482 30.300 -0.446 0.000 1.202 383 R HN 0.400 nan 8.270 nan 0.000 0.469 384 V N 4.706 124.601 119.914 -0.032 0.000 2.347 384 V HA 0.400 4.521 4.120 0.002 0.000 0.280 384 V C -0.008 176.055 176.094 -0.051 0.000 1.021 384 V CA -0.498 61.794 62.300 -0.013 0.000 0.847 384 V CB 1.196 33.043 31.823 0.040 0.000 0.990 384 V HN 0.584 nan 8.190 nan 0.000 0.444 385 V N 1.690 121.575 119.914 -0.049 0.000 3.158 385 V HA 0.873 4.994 4.120 0.002 0.000 0.311 385 V C -0.781 175.312 176.094 -0.003 0.000 1.181 385 V CA -0.824 61.457 62.300 -0.032 0.000 1.054 385 V CB 2.346 34.140 31.823 -0.049 0.000 1.085 385 V HN 0.759 nan 8.190 nan 0.000 0.446 386 D N -0.064 120.350 120.400 0.024 0.000 2.440 386 D HA 0.319 4.960 4.640 0.002 0.000 0.258 386 D C 0.753 177.042 176.300 -0.019 0.000 1.092 386 D CA -0.436 53.589 54.000 0.041 0.000 1.016 386 D CB 1.409 42.280 40.800 0.118 0.000 1.141 386 D HN 0.617 nan 8.370 nan 0.000 0.552 387 Q N -1.049 118.694 119.800 -0.096 0.000 2.181 387 Q HA -0.176 4.165 4.340 0.002 0.000 0.205 387 Q C 1.127 176.971 176.000 -0.261 0.000 0.980 387 Q CA 1.468 57.131 55.803 -0.234 0.000 0.862 387 Q CB -0.364 28.170 28.738 -0.341 0.000 0.905 387 Q HN 0.542 nan 8.270 nan 0.000 0.429 388 Y N -0.899 119.390 120.300 -0.018 0.000 2.546 388 Y HA 0.122 4.673 4.550 0.002 0.000 0.287 388 Y C 1.638 177.525 175.900 -0.022 0.000 1.158 388 Y CA 0.667 58.754 58.100 -0.022 0.000 1.307 388 Y CB 0.267 38.714 38.460 -0.021 0.000 1.036 388 Y HN 0.216 nan 8.280 nan 0.000 0.532 389 G N 0.265 109.110 108.800 0.076 0.000 2.157 389 G HA2 -0.303 3.658 3.960 0.002 0.000 0.239 389 G HA3 -0.303 3.658 3.960 0.002 0.000 0.239 389 G C 0.295 175.216 174.900 0.036 0.000 0.982 389 G CA -0.029 45.092 45.100 0.035 0.000 0.650 389 G HN 0.327 nan 8.290 nan 0.000 0.527 390 K N 1.496 121.934 120.400 0.064 0.000 2.322 390 K HA 0.451 4.772 4.320 0.002 0.000 0.283 390 K C -2.056 174.556 176.600 0.019 0.000 1.042 390 K CA -1.819 54.495 56.287 0.044 0.000 0.958 390 K CB 1.051 33.592 32.500 0.067 0.000 0.984 390 K HN 0.050 nan 8.250 nan 0.000 0.473 391 P HA -0.026 nan 4.420 nan 0.000 0.269 391 P C -0.935 176.364 177.300 -0.003 0.000 1.215 391 P CA -0.299 62.778 63.100 -0.039 0.000 0.780 391 P CB 0.624 32.289 31.700 -0.057 0.000 0.898 392 V N 4.167 124.078 119.914 -0.006 0.000 2.284 392 V HA 0.277 4.398 4.120 0.002 0.000 0.274 392 V C -1.975 174.135 176.094 0.026 0.000 1.023 392 V CA -1.712 60.605 62.300 0.028 0.000 0.808 392 V CB 0.988 32.837 31.823 0.043 0.000 1.035 392 V HN 0.568 nan 8.190 nan 0.000 0.445 393 P HA 0.314 nan 4.420 nan 0.000 0.281 393 P C -0.155 177.171 177.300 0.042 0.000 1.249 393 P CA -0.440 62.678 63.100 0.031 0.000 0.810 393 P CB 0.474 32.190 31.700 0.027 0.000 1.008 394 N N -2.313 116.411 118.700 0.040 0.000 2.725 394 N HA -0.151 4.590 4.740 0.002 0.000 0.251 394 N C -0.411 175.152 175.510 0.088 0.000 1.031 394 N CA 0.852 53.932 53.050 0.050 0.000 0.720 394 N CB -1.592 36.915 38.487 0.034 0.000 0.930 394 N HN 0.456 nan 8.380 nan 0.000 0.543 395 T N 0.207 114.817 114.554 0.093 0.000 2.885 395 T HA 0.558 4.909 4.350 0.002 0.000 0.285 395 T C -0.636 174.147 174.700 0.140 0.000 1.019 395 T CA -0.736 61.445 62.100 0.135 0.000 1.010 395 T CB 1.132 70.064 68.868 0.106 0.000 1.022 395 T HN 0.213 nan 8.240 nan 0.000 0.466 396 L N 5.612 126.954 121.223 0.198 0.000 2.278 396 L HA 0.572 4.913 4.340 0.002 0.000 0.287 396 L C -0.992 175.936 176.870 0.097 0.000 1.072 396 L CA 0.064 54.986 54.840 0.137 0.000 0.819 396 L CB 0.472 42.566 42.059 0.058 0.000 1.176 396 L HN 0.371 nan 8.230 nan 0.000 0.435 397 V N 5.438 125.406 119.914 0.089 0.000 2.378 397 V HA 0.478 4.599 4.120 0.002 0.000 0.288 397 V C -0.232 175.967 176.094 0.175 0.000 1.016 397 V CA -0.665 61.705 62.300 0.116 0.000 0.840 397 V CB 1.391 33.246 31.823 0.053 0.000 0.994 397 V HN 0.758 nan 8.190 nan 0.000 0.431 398 E N 4.957 125.208 120.200 0.084 0.000 2.227 398 E HA 0.840 5.191 4.350 0.002 0.000 0.268 398 E C -0.732 175.771 176.600 -0.162 0.000 0.907 398 E CA -0.819 55.608 56.400 0.045 0.000 0.786 398 E CB 2.403 32.160 29.700 0.095 0.000 1.191 398 E HN 0.733 nan 8.360 nan 0.000 0.411 399 M N 0.302 119.734 119.600 -0.280 0.000 2.520 399 M HA 0.750 5.231 4.480 0.002 0.000 0.283 399 M C -1.893 174.389 176.300 -0.030 0.000 1.237 399 M CA -0.737 54.255 55.300 -0.514 0.000 0.885 399 M CB 1.292 33.073 32.600 -1.364 0.000 1.727 399 M HN 0.592 nan 8.290 nan 0.000 0.468 400 W N 0.555 121.733 121.300 -0.204 0.000 3.213 400 W HA 0.847 5.509 4.660 0.003 0.000 0.318 400 W C -1.874 174.718 176.519 0.122 0.000 1.248 400 W CA -0.428 56.891 57.345 -0.043 0.000 1.187 400 W CB 0.914 30.365 29.460 -0.015 0.000 1.403 400 W HN 1.198 nan 8.180 nan 0.000 0.556 401 Q N 1.509 121.479 119.800 0.284 0.000 2.804 401 Q HA 0.742 5.083 4.340 0.002 0.000 0.302 401 Q C -1.336 174.617 176.000 -0.079 0.000 0.885 401 Q CA -1.126 54.756 55.803 0.131 0.000 0.759 401 Q CB 1.305 30.042 28.738 -0.001 0.000 1.465 401 Q HN 0.982 nan 8.270 nan 0.000 0.432 402 A N 1.030 123.507 122.820 -0.573 0.000 2.249 402 A HA 0.569 4.890 4.320 0.002 0.000 0.281 402 A C -0.114 177.348 177.584 -0.204 0.000 1.127 402 A CA 0.072 51.672 52.037 -0.728 0.000 0.833 402 A CB -0.053 18.412 19.000 -0.891 0.000 1.140 402 A HN 0.837 nan 8.150 nan 0.000 0.502 403 N N -1.144 117.433 118.700 -0.205 0.000 2.431 403 N HA 0.395 5.136 4.740 0.002 0.000 0.289 403 N C 0.878 176.188 175.510 -0.334 0.000 1.277 403 N CA 0.230 53.058 53.050 -0.369 0.000 0.972 403 N CB 0.052 38.401 38.487 -0.232 0.000 1.143 403 N HN 0.611 nan 8.380 nan 0.000 0.578 404 A N -1.315 121.286 122.820 -0.366 0.000 2.024 404 A HA 0.039 4.360 4.320 0.002 0.000 0.220 404 A C 1.781 179.291 177.584 -0.123 0.000 1.164 404 A CA 1.715 53.606 52.037 -0.243 0.000 0.643 404 A CB -1.447 17.414 19.000 -0.232 0.000 0.806 404 A HN 0.820 nan 8.150 nan 0.000 0.451 405 G N -2.394 106.361 108.800 -0.075 0.000 3.088 405 G HA2 0.387 4.348 3.960 0.002 0.000 0.217 405 G HA3 0.387 4.348 3.960 0.002 0.000 0.217 405 G C 1.051 176.053 174.900 0.171 0.000 1.159 405 G CA 0.458 45.578 45.100 0.033 0.000 0.760 405 G HN 1.603 nan 8.290 nan 0.000 0.550 406 G N -0.405 108.447 108.800 0.087 0.000 2.132 406 G HA2 -0.244 3.717 3.960 0.002 0.000 0.234 406 G HA3 -0.244 3.717 3.960 0.002 0.000 0.234 406 G C 0.273 175.216 174.900 0.071 0.000 0.989 406 G CA 0.177 45.376 45.100 0.165 0.000 0.676 406 G HN 0.674 nan 8.290 nan 0.000 0.522 407 R N -0.012 120.493 120.500 0.008 0.000 2.265 407 R HA 0.674 5.015 4.340 0.002 0.000 0.319 407 R C -0.426 175.817 176.300 -0.095 0.000 1.006 407 R CA -0.767 55.346 56.100 0.021 0.000 0.880 407 R CB 0.176 30.500 30.300 0.039 0.000 1.077 407 R HN 0.175 nan 8.270 nan 0.000 0.454 408 Y N 2.194 122.482 120.300 -0.021 0.000 2.352 408 Y HA 0.362 4.913 4.550 0.001 0.000 0.326 408 Y C 0.793 176.712 175.900 0.031 0.000 1.166 408 Y CA -0.462 57.640 58.100 0.002 0.000 1.182 408 Y CB 1.333 39.772 38.460 -0.034 0.000 1.216 408 Y HN 0.403 nan 8.280 nan 0.000 0.474 409 R N 3.368 123.983 120.500 0.191 0.000 3.657 409 R HA 0.137 4.478 4.340 0.002 0.000 0.220 409 R C -1.356 175.015 176.300 0.119 0.000 1.548 409 R CA 0.042 56.190 56.100 0.080 0.000 1.465 409 R CB -0.525 29.735 30.300 -0.065 0.000 1.330 409 R HN 0.649 nan 8.270 nan 0.000 0.707 410 H N 1.553 120.649 119.070 0.043 0.000 2.954 410 H HA 0.141 4.698 4.556 0.002 0.000 0.361 410 H C -0.036 175.296 175.328 0.007 0.000 1.122 410 H CA -0.617 55.433 56.048 0.003 0.000 1.217 410 H CB 1.479 31.219 29.762 -0.036 0.000 1.776 410 H HN 0.291 nan 8.280 nan 0.000 0.533 411 K N 2.421 122.880 120.400 0.099 0.000 2.059 411 K HA -0.192 4.129 4.320 0.002 0.000 0.212 411 K C 1.261 178.002 176.600 0.235 0.000 1.050 411 K CA 2.165 58.529 56.287 0.128 0.000 0.927 411 K CB 0.001 32.513 32.500 0.020 0.000 0.714 411 K HN 0.555 nan 8.250 nan 0.000 0.447 412 N N 0.762 119.732 118.700 0.449 0.000 2.520 412 N HA -0.101 4.640 4.740 0.002 0.000 0.185 412 N C -0.069 175.467 175.510 0.043 0.000 1.068 412 N CA 0.041 53.169 53.050 0.130 0.000 0.911 412 N CB 0.019 38.490 38.487 -0.026 0.000 0.961 412 N HN 0.148 nan 8.380 nan 0.000 0.446 413 D N 1.029 121.480 120.400 0.084 0.000 2.393 413 D HA 0.077 4.718 4.640 0.002 0.000 0.232 413 D C 0.204 176.567 176.300 0.104 0.000 1.192 413 D CA -0.246 53.801 54.000 0.078 0.000 0.882 413 D CB 0.426 41.297 40.800 0.119 0.000 1.038 413 D HN -0.022 nan 8.370 nan 0.000 0.499 414 R N 3.289 123.850 120.500 0.102 0.000 2.466 414 R HA 0.046 4.387 4.340 0.002 0.000 0.279 414 R C 0.113 176.499 176.300 0.142 0.000 0.976 414 R CA -0.679 55.480 56.100 0.098 0.000 1.081 414 R CB -1.173 29.171 30.300 0.072 0.000 1.215 414 R HN 0.410 nan 8.270 nan 0.000 0.546 415 Y N 3.037 123.355 120.300 0.029 0.000 2.702 415 Y HA -0.114 4.437 4.550 0.002 0.000 0.336 415 Y C 1.777 177.700 175.900 0.037 0.000 1.235 415 Y CA -0.539 57.582 58.100 0.034 0.000 1.492 415 Y CB 0.830 39.314 38.460 0.040 0.000 1.308 415 Y HN 0.104 nan 8.280 nan 0.000 0.589 416 L N 3.531 124.557 121.223 -0.328 0.000 2.353 416 L HA 0.132 4.473 4.340 0.002 0.000 0.220 416 L C 0.763 177.363 176.870 -0.450 0.000 1.133 416 L CA 1.094 55.733 54.840 -0.335 0.000 0.798 416 L CB -1.199 40.754 42.059 -0.176 0.000 0.922 416 L HN 0.669 nan 8.230 nan 0.000 0.445 417 A N 2.411 124.740 122.820 -0.819 0.000 2.488 417 A HA 0.464 4.785 4.320 0.002 0.000 0.249 417 A C -2.097 175.367 177.584 -0.201 0.000 1.083 417 A CA -1.138 50.639 52.037 -0.435 0.000 0.768 417 A CB -0.559 18.219 19.000 -0.369 0.000 1.017 417 A HN 0.276 nan 8.150 nan 0.000 0.496 418 P HA 0.190 nan 4.420 nan 0.000 0.272 418 P C -0.273 177.007 177.300 -0.033 0.000 1.223 418 P CA -0.111 62.953 63.100 -0.060 0.000 0.784 418 P CB 0.556 32.229 31.700 -0.045 0.000 0.923 419 L N 1.427 122.645 121.223 -0.008 0.000 2.464 419 L HA 0.183 4.524 4.340 0.002 0.000 0.264 419 L C 1.042 177.920 176.870 0.013 0.000 1.199 419 L CA 0.137 54.982 54.840 0.009 0.000 0.818 419 L CB 0.123 42.196 42.059 0.023 0.000 1.102 419 L HN 0.372 nan 8.230 nan 0.000 0.473 420 D N 2.594 123.009 120.400 0.026 0.000 2.349 420 D HA 0.207 4.848 4.640 0.002 0.000 0.232 420 D C -1.742 174.617 176.300 0.098 0.000 1.071 420 D CA -2.005 52.023 54.000 0.047 0.000 0.832 420 D CB 1.866 42.685 40.800 0.032 0.000 1.086 420 D HN 0.162 nan 8.370 nan 0.000 0.504 421 P HA -0.083 nan 4.420 nan 0.000 0.221 421 P C 0.092 177.590 177.300 0.331 0.000 1.145 421 P CA 0.929 64.150 63.100 0.202 0.000 0.795 421 P CB 0.329 32.108 31.700 0.132 0.000 0.775 422 N N -2.101 116.761 118.700 0.271 0.000 2.235 422 N HA 0.152 4.893 4.740 0.002 0.000 0.209 422 N C -0.534 175.216 175.510 0.400 0.000 1.122 422 N CA -0.224 53.033 53.050 0.346 0.000 0.845 422 N CB 0.002 38.609 38.487 0.200 0.000 1.004 422 N HN 0.068 nan 8.380 nan 0.000 0.499 423 F N -0.579 119.357 119.950 -0.023 0.000 2.529 423 F HA 0.594 5.122 4.527 0.002 0.000 0.320 423 F C 0.937 176.227 175.800 -0.851 0.000 1.118 423 F CA -0.921 56.924 58.000 -0.258 0.000 0.915 423 F CB 1.518 40.425 39.000 -0.154 0.000 1.161 423 F HN -0.092 nan 8.300 nan 0.000 0.445 424 G N 1.756 109.745 108.800 -1.352 0.000 2.692 424 G HA2 0.369 4.330 3.960 0.002 0.000 0.209 424 G HA3 0.369 4.330 3.960 0.002 0.000 0.209 424 G C 0.903 175.280 174.900 -0.871 0.000 1.166 424 G CA 0.228 44.616 45.100 -1.187 0.000 0.844 424 G HN 1.717 nan 8.290 nan 0.000 0.596 425 G N -1.143 106.949 108.800 -1.181 0.000 2.164 425 G HA2 -0.020 3.941 3.960 0.002 0.000 0.212 425 G HA3 -0.020 3.941 3.960 0.002 0.000 0.212 425 G C -0.266 174.511 174.900 -0.204 0.000 1.031 425 G CA 0.016 44.680 45.100 -0.727 0.000 0.730 425 G HN 1.065 nan 8.290 nan 0.000 0.501 426 V N -0.586 119.216 119.914 -0.186 0.000 2.709 426 V HA 0.973 5.094 4.120 0.002 0.000 0.308 426 V C 0.618 176.688 176.094 -0.041 0.000 1.062 426 V CA -0.010 62.261 62.300 -0.048 0.000 0.901 426 V CB 1.908 33.716 31.823 -0.023 0.000 1.003 426 V HN 1.172 nan 8.190 nan 0.000 0.425 427 G N 3.266 112.036 108.800 -0.050 0.000 2.695 427 G HA2 0.887 4.848 3.960 0.002 0.000 0.290 427 G HA3 0.887 4.848 3.960 0.002 0.000 0.290 427 G C -1.382 173.633 174.900 0.192 0.000 1.410 427 G CA -0.978 44.171 45.100 0.082 0.000 0.844 427 G HN 0.930 nan 8.290 nan 0.000 0.478 428 R N -1.937 118.862 120.500 0.500 0.000 2.629 428 R HA 0.744 5.085 4.340 0.002 0.000 0.266 428 R C -1.620 174.874 176.300 0.323 0.000 1.051 428 R CA -0.842 55.517 56.100 0.431 0.000 0.895 428 R CB 1.361 31.835 30.300 0.290 0.000 1.246 428 R HN 1.026 nan 8.270 nan 0.000 0.459 429 C N 2.621 121.970 119.300 0.082 0.000 3.090 429 C HA 0.589 5.050 4.460 0.002 0.000 0.347 429 C C -1.653 173.176 174.990 -0.269 0.000 1.147 429 C CA -0.746 58.104 59.018 -0.280 0.000 1.305 429 C CB 1.693 29.127 27.740 -0.511 0.000 1.692 429 C HN 0.912 nan 8.230 nan 0.000 0.506 430 L N 5.321 126.275 121.223 -0.448 0.000 2.264 430 L HA 0.597 4.938 4.340 0.002 0.000 0.289 430 L C 1.045 177.843 176.870 -0.122 0.000 1.044 430 L CA 0.660 55.343 54.840 -0.261 0.000 0.807 430 L CB 1.641 43.473 42.059 -0.379 0.000 1.192 430 L HN 0.954 nan 8.230 nan 0.000 0.425 431 T N 0.590 115.139 114.554 -0.009 0.000 2.937 431 T HA 0.215 4.566 4.350 0.002 0.000 0.316 431 T C 0.169 174.881 174.700 0.020 0.000 1.079 431 T CA -0.490 61.635 62.100 0.043 0.000 1.131 431 T CB 0.287 69.201 68.868 0.077 0.000 1.000 431 T HN 0.686 nan 8.240 nan 0.000 0.549 432 D N 1.323 121.750 120.400 0.046 0.000 2.447 432 D HA 0.192 4.833 4.640 0.002 0.000 0.265 432 D C 1.296 177.628 176.300 0.053 0.000 1.250 432 D CA -0.722 53.306 54.000 0.046 0.000 1.046 432 D CB -0.155 40.688 40.800 0.071 0.000 1.095 432 D HN 0.411 nan 8.370 nan 0.000 0.555 433 S N -1.163 114.570 115.700 0.055 0.000 2.440 433 S HA -0.151 4.320 4.470 0.002 0.000 0.238 433 S C 0.777 175.410 174.600 0.055 0.000 1.010 433 S CA 1.391 59.620 58.200 0.049 0.000 0.972 433 S CB -0.364 62.865 63.200 0.047 0.000 0.774 433 S HN 0.542 nan 8.310 nan 0.000 0.501 434 D N -0.482 119.974 120.400 0.092 0.000 2.369 434 D HA 0.338 4.979 4.640 0.002 0.000 0.211 434 D C 1.217 177.436 176.300 -0.134 0.000 1.077 434 D CA 0.572 54.620 54.000 0.080 0.000 0.842 434 D CB 0.308 41.300 40.800 0.320 0.000 0.947 434 D HN 0.375 nan 8.370 nan 0.000 0.509 435 G N 0.016 108.763 108.800 -0.089 0.000 2.141 435 G HA2 -0.297 3.664 3.960 0.002 0.000 0.242 435 G HA3 -0.297 3.664 3.960 0.002 0.000 0.242 435 G C -0.223 174.548 174.900 -0.214 0.000 0.982 435 G CA -0.322 44.688 45.100 -0.150 0.000 0.662 435 G HN 0.274 nan 8.290 nan 0.000 0.527 436 Y N 0.188 120.515 120.300 0.044 0.000 2.309 436 Y HA 0.582 5.133 4.550 0.001 0.000 0.327 436 Y C 0.673 176.604 175.900 0.051 0.000 1.172 436 Y CA -0.203 57.904 58.100 0.011 0.000 1.280 436 Y CB 0.660 39.091 38.460 -0.048 0.000 1.234 436 Y HN 0.446 nan 8.280 nan 0.000 0.512 437 Y N -0.735 119.645 120.300 0.133 0.000 2.581 437 Y HA 0.826 5.377 4.550 0.001 0.000 0.345 437 Y C -0.924 174.973 175.900 -0.004 0.000 1.036 437 Y CA -1.436 56.659 58.100 -0.009 0.000 1.042 437 Y CB 1.846 40.303 38.460 -0.004 0.000 1.289 437 Y HN 0.494 nan 8.280 nan 0.000 0.471 438 S N 1.581 117.218 115.700 -0.105 0.000 2.543 438 S HA 0.787 5.258 4.470 0.002 0.000 0.274 438 S C -2.089 172.412 174.600 -0.165 0.000 1.149 438 S CA -0.700 57.449 58.200 -0.085 0.000 0.866 438 S CB 0.987 64.167 63.200 -0.034 0.000 1.111 438 S HN 0.649 nan 8.310 nan 0.000 0.457 439 F N 1.070 121.226 119.950 0.343 0.000 2.588 439 F HA 0.714 5.241 4.527 0.001 0.000 0.314 439 F C 0.340 176.253 175.800 0.187 0.000 1.069 439 F CA -0.732 57.434 58.000 0.276 0.000 0.931 439 F CB 2.143 41.296 39.000 0.255 0.000 1.260 439 F HN 0.689 nan 8.300 nan 0.000 0.465 440 R N 1.303 121.992 120.500 0.315 0.000 2.534 440 R HA 0.737 5.078 4.340 0.002 0.000 0.301 440 R C -1.058 175.363 176.300 0.201 0.000 0.961 440 R CA -0.004 56.214 56.100 0.197 0.000 0.871 440 R CB 2.064 32.418 30.300 0.091 0.000 1.170 440 R HN 0.910 nan 8.270 nan 0.000 0.446 441 T N 2.791 117.463 114.554 0.197 0.000 2.661 441 T HA 0.447 4.798 4.350 0.002 0.000 0.305 441 T C -1.530 173.246 174.700 0.127 0.000 1.535 441 T CA -0.567 61.659 62.100 0.210 0.000 1.000 441 T CB 0.722 69.729 68.868 0.233 0.000 1.811 441 T HN 0.566 nan 8.240 nan 0.000 0.471 442 I N -0.096 120.509 120.570 0.057 0.000 2.646 442 I HA 0.724 4.895 4.170 0.002 0.000 0.299 442 I C -0.343 175.685 176.117 -0.149 0.000 1.036 442 I CA -1.057 60.184 61.300 -0.099 0.000 1.074 442 I CB 1.698 39.545 38.000 -0.255 0.000 1.258 442 I HN 0.563 nan 8.210 nan 0.000 0.430 443 K N 5.954 126.235 120.400 -0.198 0.000 2.412 443 K HA 0.313 4.634 4.320 0.002 0.000 0.284 443 K C -2.268 174.125 176.600 -0.344 0.000 1.046 443 K CA -1.290 54.782 56.287 -0.359 0.000 0.999 443 K CB 0.450 32.663 32.500 -0.479 0.000 0.941 443 K HN 0.482 nan 8.250 nan 0.000 0.474 444 P HA 0.122 nan 4.420 nan 0.000 0.277 444 P C -0.366 176.808 177.300 -0.211 0.000 1.240 444 P CA -0.448 62.503 63.100 -0.247 0.000 0.798 444 P CB 1.127 32.708 31.700 -0.199 0.000 0.979 445 G N 1.725 110.452 108.800 -0.122 0.000 2.451 445 G HA2 0.522 4.483 3.960 0.002 0.000 0.303 445 G HA3 0.522 4.483 3.960 0.002 0.000 0.303 445 G C -2.573 172.376 174.900 0.080 0.000 1.166 445 G CA -1.503 43.580 45.100 -0.028 0.000 0.884 445 G HN 0.330 nan 8.290 nan 0.000 0.514 446 P HA 0.267 nan 4.420 nan 0.000 0.273 446 P C -1.260 176.220 177.300 0.299 0.000 1.250 446 P CA 0.014 63.191 63.100 0.129 0.000 0.793 446 P CB 0.396 32.187 31.700 0.151 0.000 1.011 447 Y N -3.654 116.791 120.300 0.241 0.000 2.552 447 Y HA 0.668 5.219 4.550 0.002 0.000 0.337 447 Y C -3.162 172.623 175.900 -0.191 0.000 1.094 447 Y CA -3.343 54.745 58.100 -0.020 0.000 1.028 447 Y CB 0.419 38.815 38.460 -0.107 0.000 1.321 447 Y HN 0.151 nan 8.280 nan 0.000 0.456 448 P HA 0.256 nan 4.420 nan 0.000 0.279 448 P C -1.065 176.161 177.300 -0.122 0.000 1.252 448 P CA 0.096 62.635 63.100 -0.935 0.000 0.811 448 P CB 1.127 31.935 31.700 -1.486 0.000 1.035 449 W N 0.393 121.474 121.300 -0.364 0.000 3.137 449 W HA 0.421 5.082 4.660 0.001 0.000 0.324 449 W C -1.147 175.297 176.519 -0.124 0.000 1.253 449 W CA -1.070 56.197 57.345 -0.131 0.000 1.183 449 W CB 0.561 30.023 29.460 0.004 0.000 1.424 449 W HN 0.174 nan 8.180 nan 0.000 0.566 450 R N 2.806 123.278 120.500 -0.047 0.000 2.612 450 R HA 0.121 4.462 4.340 0.002 0.000 0.273 450 R C -0.208 175.888 176.300 -0.340 0.000 1.376 450 R CA 0.121 56.105 56.100 -0.194 0.000 1.171 450 R CB 0.094 30.356 30.300 -0.064 0.000 1.151 450 R HN 0.483 nan 8.270 nan 0.000 0.560 451 N N 0.837 119.127 118.700 -0.683 0.000 2.374 451 N HA 0.177 4.918 4.740 0.002 0.000 0.127 451 N C 0.528 175.792 175.510 -0.410 0.000 1.501 451 N CA 0.198 52.832 53.050 -0.694 0.000 1.119 451 N CB 0.106 37.727 38.487 -1.444 0.000 1.122 451 N HN 0.348 nan 8.380 nan 0.000 0.346 452 G N -0.308 108.251 108.800 -0.402 0.000 2.653 452 G HA2 0.247 4.208 3.960 0.002 0.000 0.265 452 G HA3 0.247 4.208 3.960 0.002 0.000 0.265 452 G C -1.804 172.960 174.900 -0.227 0.000 1.237 452 G CA -0.619 44.347 45.100 -0.223 0.000 0.946 452 G HN 0.405 nan 8.290 nan 0.000 0.522 453 P HA 0.002 nan 4.420 nan 0.000 0.230 453 P C 0.455 177.704 177.300 -0.084 0.000 1.158 453 P CA 0.994 64.033 63.100 -0.101 0.000 0.769 453 P CB 0.366 32.035 31.700 -0.051 0.000 0.807 454 N N -0.246 118.409 118.700 -0.075 0.000 2.636 454 N HA 0.071 4.812 4.740 0.002 0.000 0.287 454 N C -1.406 174.137 175.510 0.055 0.000 1.817 454 N CA -0.190 52.880 53.050 0.033 0.000 0.842 454 N CB -0.160 38.406 38.487 0.131 0.000 1.353 454 N HN -0.294 nan 8.380 nan 0.000 0.500 455 D N 0.381 120.658 120.400 -0.206 0.000 2.225 455 D HA 0.311 4.952 4.640 0.002 0.000 0.248 455 D C -0.659 175.520 176.300 -0.203 0.000 1.096 455 D CA 0.289 54.163 54.000 -0.210 0.000 0.863 455 D CB 0.584 40.973 40.800 -0.684 0.000 1.156 455 D HN 0.234 nan 8.370 nan 0.000 0.450 456 W N 2.228 123.621 121.300 0.156 0.000 2.781 456 W HA 0.329 4.990 4.660 0.002 0.000 0.333 456 W C 0.240 176.818 176.519 0.098 0.000 1.047 456 W CA -0.904 56.535 57.345 0.156 0.000 1.236 456 W CB 1.100 30.579 29.460 0.032 0.000 1.394 456 W HN -0.107 nan 8.180 nan 0.000 0.466 457 R N 2.913 123.438 120.500 0.042 0.000 2.438 457 R HA 0.338 4.679 4.340 0.002 0.000 0.287 457 R C -2.263 173.982 176.300 -0.092 0.000 1.077 457 R CA -2.233 53.707 56.100 -0.266 0.000 1.034 457 R CB -0.044 29.778 30.300 -0.797 0.000 0.993 457 R HN 0.111 nan 8.270 nan 0.000 0.459 458 P HA 0.058 nan 4.420 nan 0.000 0.272 458 P C -0.666 176.759 177.300 0.207 0.000 1.230 458 P CA -0.268 62.869 63.100 0.061 0.000 0.788 458 P CB 0.514 32.221 31.700 0.011 0.000 0.949 459 A N 2.807 125.732 122.820 0.175 0.000 2.546 459 A HA 0.297 4.618 4.320 0.002 0.000 0.243 459 A C 0.371 178.179 177.584 0.373 0.000 1.063 459 A CA 0.633 52.764 52.037 0.157 0.000 0.757 459 A CB -0.772 18.216 19.000 -0.020 0.000 0.991 459 A HN 0.775 nan 8.150 nan 0.000 0.503 460 H N -0.304 118.831 119.070 0.110 0.000 3.017 460 H HA 0.672 5.229 4.556 0.002 0.000 0.346 460 H C -1.814 173.422 175.328 -0.153 0.000 1.286 460 H CA -1.234 54.745 56.048 -0.116 0.000 1.120 460 H CB 1.006 30.508 29.762 -0.433 0.000 1.860 460 H HN 0.448 nan 8.280 nan 0.000 0.542 461 I N 2.250 122.659 120.570 -0.269 0.000 2.436 461 I HA 0.187 4.358 4.170 0.002 0.000 0.289 461 I C -0.071 175.836 176.117 -0.350 0.000 1.010 461 I CA -0.687 60.466 61.300 -0.246 0.000 1.098 461 I CB 1.703 39.673 38.000 -0.051 0.000 1.266 461 I HN 0.420 nan 8.210 nan 0.000 0.434 462 H N 5.704 124.479 119.070 -0.492 0.000 2.610 462 H HA 0.357 4.914 4.556 0.002 0.000 0.336 462 H C -1.123 173.792 175.328 -0.689 0.000 1.087 462 H CA 0.324 55.866 56.048 -0.843 0.000 1.405 462 H CB 1.237 29.794 29.762 -2.009 0.000 1.460 462 H HN 0.292 nan 8.280 nan 0.000 0.538 463 F N -0.114 119.560 119.950 -0.459 0.000 2.563 463 F HA 0.459 4.987 4.527 0.003 0.000 0.316 463 F C 0.522 176.318 175.800 -0.006 0.000 1.076 463 F CA -0.675 57.211 58.000 -0.190 0.000 0.921 463 F CB 2.455 41.407 39.000 -0.080 0.000 1.209 463 F HN 0.560 nan 8.300 nan 0.000 0.462 464 G N 2.871 111.823 108.800 0.253 0.000 2.666 464 G HA2 0.689 4.650 3.960 0.002 0.000 0.303 464 G HA3 0.689 4.650 3.960 0.002 0.000 0.303 464 G C -1.877 173.140 174.900 0.195 0.000 1.412 464 G CA -0.492 44.760 45.100 0.252 0.000 0.979 464 G HN 0.385 nan 8.290 nan 0.000 0.507 465 I N 1.614 122.287 120.570 0.171 0.000 2.498 465 I HA 0.291 4.462 4.170 0.002 0.000 0.290 465 I C 1.267 177.457 176.117 0.121 0.000 1.032 465 I CA -0.663 60.720 61.300 0.139 0.000 1.073 465 I CB 2.203 40.278 38.000 0.125 0.000 1.251 465 I HN 0.551 nan 8.210 nan 0.000 0.426 466 S N 3.949 119.732 115.700 0.138 0.000 2.336 466 S HA 0.357 4.828 4.470 0.002 0.000 0.216 466 S C 1.184 175.845 174.600 0.101 0.000 1.032 466 S CA 0.500 58.797 58.200 0.162 0.000 0.973 466 S CB -0.738 62.647 63.200 0.309 0.000 0.888 466 S HN 1.469 nan 8.310 nan 0.000 0.455 467 G N 2.082 110.941 108.800 0.099 0.000 2.750 467 G HA2 -0.169 3.792 3.960 0.002 0.000 0.228 467 G HA3 -0.169 3.792 3.960 0.002 0.000 0.228 467 G C -1.779 173.153 174.900 0.053 0.000 1.367 467 G CA -0.164 44.974 45.100 0.064 0.000 0.871 467 G HN 0.390 nan 8.290 nan 0.000 0.560 468 P HA 0.077 nan 4.420 nan 0.000 0.223 468 P C 0.853 178.155 177.300 0.004 0.000 1.151 468 P CA 2.102 65.246 63.100 0.074 0.000 0.787 468 P CB 0.012 31.834 31.700 0.202 0.000 0.788 469 S N -1.217 114.405 115.700 -0.130 0.000 2.752 469 S HA 0.349 4.820 4.470 0.002 0.000 0.284 469 S C 0.946 175.444 174.600 -0.170 0.000 1.189 469 S CA -0.645 57.455 58.200 -0.167 0.000 0.835 469 S CB 0.213 63.223 63.200 -0.317 0.000 1.192 469 S HN -0.016 nan 8.310 nan 0.000 0.506 470 I N -1.347 119.145 120.570 -0.130 0.000 2.830 470 I HA 0.284 4.455 4.170 0.002 0.000 0.263 470 I C 2.016 178.054 176.117 -0.133 0.000 1.230 470 I CA 1.019 62.266 61.300 -0.089 0.000 1.480 470 I CB -0.547 37.428 38.000 -0.043 0.000 1.095 470 I HN 0.650 nan 8.210 nan 0.000 0.455 471 A N 1.670 124.343 122.820 -0.244 0.000 2.067 471 A HA -0.081 4.240 4.320 0.002 0.000 0.217 471 A C 2.365 179.785 177.584 -0.273 0.000 1.156 471 A CA 1.751 53.629 52.037 -0.265 0.000 0.683 471 A CB -0.963 17.816 19.000 -0.368 0.000 0.808 471 A HN 0.629 nan 8.150 nan 0.000 0.455 472 T N -3.007 111.350 114.554 -0.329 0.000 3.044 472 T HA 0.157 4.508 4.350 0.002 0.000 0.250 472 T C 0.818 175.478 174.700 -0.067 0.000 1.081 472 T CA 0.348 62.331 62.100 -0.195 0.000 1.040 472 T CB -0.261 68.475 68.868 -0.221 0.000 0.962 472 T HN 0.226 nan 8.240 nan 0.000 0.506 473 K N 1.824 122.193 120.400 -0.052 0.000 2.484 473 K HA 0.366 4.687 4.320 0.002 0.000 0.280 473 K C -0.844 175.772 176.600 0.028 0.000 1.013 473 K CA -0.552 55.743 56.287 0.013 0.000 1.029 473 K CB -0.060 32.457 32.500 0.028 0.000 0.902 473 K HN 0.340 nan 8.250 nan 0.000 0.481 474 L N 5.217 126.481 121.223 0.068 0.000 2.434 474 L HA 0.594 4.935 4.340 0.002 0.000 0.260 474 L C -1.389 175.558 176.870 0.128 0.000 0.983 474 L CA -0.621 54.271 54.840 0.087 0.000 0.820 474 L CB 1.754 43.875 42.059 0.103 0.000 1.361 474 L HN 0.781 nan 8.230 nan 0.000 0.410 475 I N 2.571 123.221 120.570 0.133 0.000 2.509 475 I HA 0.658 4.829 4.170 0.002 0.000 0.293 475 I C -0.258 175.942 176.117 0.138 0.000 1.020 475 I CA -0.253 61.149 61.300 0.171 0.000 1.088 475 I CB 2.187 40.316 38.000 0.213 0.000 1.267 475 I HN 0.668 nan 8.210 nan 0.000 0.430 476 T N 4.215 118.840 114.554 0.117 0.000 2.648 476 T HA 0.463 4.814 4.350 0.002 0.000 0.304 476 T C -1.984 172.662 174.700 -0.090 0.000 1.312 476 T CA -0.491 61.634 62.100 0.042 0.000 1.023 476 T CB 1.881 70.796 68.868 0.079 0.000 1.612 476 T HN 0.616 nan 8.240 nan 0.000 0.487 477 Q N 1.164 120.804 119.800 -0.266 0.000 2.315 477 Q HA 0.549 4.890 4.340 0.002 0.000 0.273 477 Q C -1.375 174.060 176.000 -0.940 0.000 1.053 477 Q CA -0.684 54.755 55.803 -0.606 0.000 0.817 477 Q CB 2.949 31.227 28.738 -0.768 0.000 1.326 477 Q HN 0.666 nan 8.270 nan 0.000 0.423 478 L N 2.402 122.979 121.223 -1.077 0.000 2.289 478 L HA 0.546 4.887 4.340 0.002 0.000 0.285 478 L C -1.612 174.513 176.870 -1.243 0.000 1.049 478 L CA -0.503 53.514 54.840 -1.371 0.000 0.804 478 L CB 0.478 41.477 42.059 -1.766 0.000 1.195 478 L HN 0.625 nan 8.230 nan 0.000 0.428 479 Y N 3.441 123.376 120.300 -0.608 0.000 2.528 479 Y HA 0.512 5.064 4.550 0.002 0.000 0.335 479 Y C -0.520 175.027 175.900 -0.590 0.000 1.093 479 Y CA -0.628 57.214 58.100 -0.431 0.000 1.134 479 Y CB 1.451 39.784 38.460 -0.212 0.000 1.253 479 Y HN 0.381 nan 8.280 nan 0.000 0.478 480 F N 0.389 120.326 119.950 -0.022 0.000 2.404 480 F HA 0.257 4.785 4.527 0.001 0.000 0.339 480 F C 0.586 176.398 175.800 0.019 0.000 1.105 480 F CA -1.062 56.866 58.000 -0.120 0.000 1.087 480 F CB 0.953 39.790 39.000 -0.271 0.000 1.143 480 F HN 0.444 nan 8.300 nan 0.000 0.491 481 E N 1.552 121.901 120.200 0.250 0.000 2.529 481 E HA 0.176 4.527 4.350 0.002 0.000 0.259 481 E C 1.162 177.870 176.600 0.179 0.000 0.966 481 E CA 1.089 57.615 56.400 0.211 0.000 0.937 481 E CB 0.256 30.116 29.700 0.267 0.000 0.923 481 E HN 0.939 nan 8.360 nan 0.000 0.468 482 G N 4.164 113.029 108.800 0.109 0.000 2.212 482 G HA2 -0.309 3.652 3.960 0.002 0.000 0.266 482 G HA3 -0.309 3.652 3.960 0.002 0.000 0.266 482 G C 0.144 175.075 174.900 0.053 0.000 0.978 482 G CA 0.299 45.442 45.100 0.072 0.000 0.632 482 G HN 0.731 nan 8.290 nan 0.000 0.537 483 D N 1.452 121.894 120.400 0.069 0.000 2.472 483 D HA 0.206 4.847 4.640 0.002 0.000 0.248 483 D C 0.109 176.408 176.300 -0.002 0.000 1.174 483 D CA -0.944 53.079 54.000 0.039 0.000 0.883 483 D CB 1.159 42.007 40.800 0.079 0.000 1.149 483 D HN 0.264 nan 8.370 nan 0.000 0.488 484 P HA -0.053 nan 4.420 nan 0.000 0.229 484 P C 1.707 178.980 177.300 -0.045 0.000 1.160 484 P CA 0.347 63.428 63.100 -0.033 0.000 0.777 484 P CB 0.415 32.093 31.700 -0.037 0.000 0.814 485 L N -0.750 120.446 121.223 -0.044 0.000 2.291 485 L HA -0.060 4.281 4.340 0.002 0.000 0.214 485 L C 2.622 179.442 176.870 -0.083 0.000 1.120 485 L CA 0.634 55.448 54.840 -0.043 0.000 0.799 485 L CB -0.624 41.426 42.059 -0.015 0.000 0.925 485 L HN -0.135 nan 8.230 nan 0.000 0.446 486 I N 0.793 121.290 120.570 -0.121 0.000 2.113 486 I HA -0.264 3.907 4.170 0.002 0.000 0.242 486 I C -0.312 175.685 176.117 -0.200 0.000 1.064 486 I CA 1.657 62.819 61.300 -0.230 0.000 1.320 486 I CB -1.744 36.116 38.000 -0.232 0.000 1.028 486 I HN 0.261 nan 8.210 nan 0.000 0.406 487 P HA -0.117 nan 4.420 nan 0.000 0.226 487 P C 1.512 178.767 177.300 -0.076 0.000 1.153 487 P CA 1.542 64.583 63.100 -0.098 0.000 0.777 487 P CB -0.058 31.602 31.700 -0.067 0.000 0.794 488 M N -1.941 117.621 119.600 -0.063 0.000 2.441 488 M HA 0.065 4.546 4.480 0.002 0.000 0.244 488 M C 0.669 176.963 176.300 -0.010 0.000 1.122 488 M CA -0.020 55.265 55.300 -0.025 0.000 1.041 488 M CB 0.027 32.627 32.600 0.001 0.000 1.438 488 M HN -0.140 nan 8.290 nan 0.000 0.484 489 C N 2.962 122.229 119.300 -0.055 0.000 2.555 489 C HA 0.166 4.627 4.460 0.002 0.000 0.385 489 C C -1.019 173.945 174.990 -0.043 0.000 1.296 489 C CA -1.576 57.415 59.018 -0.046 0.000 1.757 489 C CB 0.186 27.819 27.740 -0.180 0.000 2.445 489 C HN 0.281 nan 8.230 nan 0.000 0.571 490 P HA -0.084 nan 4.420 nan 0.000 0.220 490 P C 1.315 178.604 177.300 -0.018 0.000 1.148 490 P CA 1.537 64.675 63.100 0.063 0.000 0.803 490 P CB 0.070 31.869 31.700 0.164 0.000 0.782 491 I N -1.467 119.016 120.570 -0.146 0.000 2.286 491 I HA -0.160 4.011 4.170 0.002 0.000 0.245 491 I C 2.257 178.253 176.117 -0.201 0.000 1.104 491 I CA 1.018 62.126 61.300 -0.321 0.000 1.397 491 I CB -0.702 36.946 38.000 -0.588 0.000 1.072 491 I HN -0.209 nan 8.210 nan 0.000 0.417 492 V N 1.106 120.879 119.914 -0.235 0.000 2.287 492 V HA -0.298 3.823 4.120 0.002 0.000 0.248 492 V C 2.206 178.204 176.094 -0.160 0.000 1.053 492 V CA 1.866 64.012 62.300 -0.257 0.000 1.027 492 V CB -0.697 30.868 31.823 -0.429 0.000 0.646 492 V HN 0.397 nan 8.190 nan 0.000 0.447 493 K N 0.913 121.239 120.400 -0.123 0.000 2.515 493 K HA -0.093 4.228 4.320 0.002 0.000 0.196 493 K C 2.124 178.699 176.600 -0.043 0.000 1.038 493 K CA 1.238 57.479 56.287 -0.076 0.000 0.967 493 K CB -0.277 32.193 32.500 -0.050 0.000 0.780 493 K HN 0.677 nan 8.250 nan 0.000 0.483 494 S N 0.781 116.463 115.700 -0.030 0.000 2.447 494 S HA -0.069 4.402 4.470 0.002 0.000 0.233 494 S C 0.901 175.491 174.600 -0.018 0.000 1.006 494 S CA 0.418 58.627 58.200 0.016 0.000 0.957 494 S CB -0.393 62.844 63.200 0.062 0.000 0.773 494 S HN 0.160 nan 8.310 nan 0.000 0.507 495 I N 1.959 122.488 120.570 -0.069 0.000 2.337 495 I HA 0.307 4.478 4.170 0.002 0.000 0.291 495 I C 1.403 177.442 176.117 -0.130 0.000 1.046 495 I CA -0.343 60.880 61.300 -0.127 0.000 1.324 495 I CB 1.206 39.088 38.000 -0.197 0.000 1.409 495 I HN 0.204 nan 8.210 nan 0.000 0.494 496 A N 5.391 128.144 122.820 -0.112 0.000 1.969 496 A HA -0.140 4.181 4.320 0.002 0.000 0.218 496 A C 1.108 178.627 177.584 -0.108 0.000 1.169 496 A CA 0.957 52.944 52.037 -0.083 0.000 0.635 496 A CB -0.388 18.589 19.000 -0.040 0.000 0.810 496 A HN 0.810 nan 8.150 nan 0.000 0.445 497 N N 0.153 118.744 118.700 -0.182 0.000 2.422 497 N HA 0.234 4.975 4.740 0.002 0.000 0.266 497 N C -1.722 173.651 175.510 -0.229 0.000 1.007 497 N CA -1.849 51.089 53.050 -0.186 0.000 0.941 497 N CB 1.599 39.958 38.487 -0.214 0.000 1.115 497 N HN -0.009 nan 8.380 nan 0.000 0.492 498 P HA -0.170 nan 4.420 nan 0.000 0.218 498 P C 0.435 177.678 177.300 -0.094 0.000 1.148 498 P CA 1.325 64.365 63.100 -0.101 0.000 0.822 498 P CB 0.386 32.056 31.700 -0.050 0.000 0.784 499 E N 0.068 120.233 120.200 -0.059 0.000 2.150 499 E HA -0.083 4.268 4.350 0.002 0.000 0.193 499 E C 2.288 178.860 176.600 -0.047 0.000 0.985 499 E CA 1.398 57.824 56.400 0.043 0.000 0.814 499 E CB -0.834 29.011 29.700 0.241 0.000 0.752 499 E HN 0.208 nan 8.360 nan 0.000 0.466 500 A N 0.117 122.641 122.820 -0.493 0.000 1.898 500 A HA -0.120 4.201 4.320 0.002 0.000 0.216 500 A C 2.387 179.761 177.584 -0.350 0.000 1.181 500 A CA 1.147 52.657 52.037 -0.877 0.000 0.620 500 A CB -0.540 17.380 19.000 -1.799 0.000 0.819 500 A HN 0.149 nan 8.150 nan 0.000 0.442 501 V N 0.256 120.015 119.914 -0.259 0.000 2.407 501 V HA -0.275 3.846 4.120 0.002 0.000 0.248 501 V C 2.635 178.706 176.094 -0.038 0.000 1.055 501 V CA 1.962 64.182 62.300 -0.133 0.000 1.049 501 V CB -0.821 30.917 31.823 -0.141 0.000 0.662 501 V HN 0.532 nan 8.190 nan 0.000 0.455 502 Q N -0.179 119.608 119.800 -0.023 0.000 2.181 502 Q HA -0.277 4.064 4.340 0.002 0.000 0.205 502 Q C 2.208 178.252 176.000 0.073 0.000 0.980 502 Q CA 1.661 57.483 55.803 0.031 0.000 0.862 502 Q CB -0.388 28.374 28.738 0.040 0.000 0.905 502 Q HN 0.736 nan 8.270 nan 0.000 0.429 503 Q N -0.068 119.780 119.800 0.080 0.000 2.364 503 Q HA -0.020 4.321 4.340 0.002 0.000 0.207 503 Q C 1.499 177.598 176.000 0.164 0.000 0.970 503 Q CA 0.383 56.252 55.803 0.110 0.000 0.888 503 Q CB 0.203 29.033 28.738 0.153 0.000 0.951 503 Q HN 0.339 nan 8.270 nan 0.000 0.469 504 L N 0.348 121.675 121.223 0.172 0.000 2.592 504 L HA 0.219 4.560 4.340 0.002 0.000 0.227 504 L C 0.240 177.200 176.870 0.149 0.000 1.127 504 L CA -0.160 54.817 54.840 0.230 0.000 0.884 504 L CB 0.372 42.542 42.059 0.186 0.000 1.065 504 L HN 0.141 nan 8.230 nan 0.000 0.457 505 I N 1.154 121.818 120.570 0.156 0.000 2.312 505 I HA 0.221 4.392 4.170 0.002 0.000 0.291 505 I C 0.654 176.838 176.117 0.111 0.000 1.031 505 I CA -0.328 61.025 61.300 0.088 0.000 1.293 505 I CB 1.220 39.272 38.000 0.087 0.000 1.403 505 I HN -0.021 nan 8.210 nan 0.000 0.484 506 A N 8.086 130.881 122.820 -0.042 0.000 2.401 506 A HA 0.397 4.718 4.320 0.002 0.000 0.259 506 A C -0.051 177.690 177.584 0.263 0.000 1.103 506 A CA -0.510 51.584 52.037 0.094 0.000 0.789 506 A CB 0.322 19.217 19.000 -0.175 0.000 1.035 506 A HN 0.558 nan 8.150 nan 0.000 0.491 507 K N 1.904 122.471 120.400 0.279 0.000 2.130 507 K HA 0.318 4.639 4.320 0.002 0.000 0.268 507 K C -0.454 176.226 176.600 0.132 0.000 0.983 507 K CA -0.822 55.599 56.287 0.223 0.000 0.893 507 K CB 1.663 34.235 32.500 0.120 0.000 1.066 507 K HN 0.611 nan 8.250 nan 0.000 0.450 508 L N 2.274 123.478 121.223 -0.031 0.000 2.540 508 L HA -0.016 4.325 4.340 0.002 0.000 0.276 508 L C -0.163 176.570 176.870 -0.227 0.000 1.212 508 L CA 0.847 55.420 54.840 -0.445 0.000 0.893 508 L CB 0.045 41.933 42.059 -0.284 0.000 1.138 508 L HN 0.499 nan 8.230 nan 0.000 0.491 509 D N 5.058 125.299 120.400 -0.265 0.000 2.404 509 D HA 0.174 4.815 4.640 0.002 0.000 0.267 509 D C 0.753 176.990 176.300 -0.104 0.000 1.194 509 D CA -0.367 53.563 54.000 -0.116 0.000 0.910 509 D CB 0.689 41.459 40.800 -0.051 0.000 1.090 509 D HN 0.505 nan 8.370 nan 0.000 0.511 510 M N 1.092 120.638 119.600 -0.089 0.000 2.358 510 M HA -0.067 4.414 4.480 0.002 0.000 0.264 510 M C 1.216 177.490 176.300 -0.043 0.000 1.064 510 M CA 0.705 55.966 55.300 -0.065 0.000 1.093 510 M CB -0.603 31.967 32.600 -0.050 0.000 1.401 510 M HN 0.357 nan 8.290 nan 0.000 0.440 511 N N 0.469 119.146 118.700 -0.038 0.000 2.381 511 N HA -0.123 4.618 4.740 0.002 0.000 0.182 511 N C 1.032 176.524 175.510 -0.029 0.000 1.025 511 N CA 0.891 53.924 53.050 -0.029 0.000 0.888 511 N CB -0.250 38.221 38.487 -0.026 0.000 0.965 511 N HN 0.376 nan 8.380 nan 0.000 0.438 512 N N 0.235 118.917 118.700 -0.030 0.000 2.254 512 N HA 0.160 4.901 4.740 0.002 0.000 0.190 512 N C -0.208 175.296 175.510 -0.010 0.000 1.107 512 N CA -0.172 52.865 53.050 -0.022 0.000 0.869 512 N CB 0.398 38.875 38.487 -0.017 0.000 0.983 512 N HN 0.121 nan 8.380 nan 0.000 0.487 513 A N 0.220 123.030 122.820 -0.017 0.000 2.366 513 A HA 0.335 4.656 4.320 0.002 0.000 0.249 513 A C -0.137 177.447 177.584 -0.001 0.000 1.084 513 A CA -0.169 51.864 52.037 -0.007 0.000 0.794 513 A CB 0.151 19.139 19.000 -0.020 0.000 1.034 513 A HN 0.221 nan 8.150 nan 0.000 0.491 514 N N 1.596 120.300 118.700 0.008 0.000 2.527 514 N HA 0.387 5.128 4.740 0.002 0.000 0.236 514 N C -2.863 172.650 175.510 0.005 0.000 0.999 514 N CA -1.475 51.580 53.050 0.009 0.000 0.935 514 N CB 0.926 39.423 38.487 0.017 0.000 1.132 514 N HN 0.269 nan 8.380 nan 0.000 0.511 515 P HA -0.032 nan 4.420 nan 0.000 0.263 515 P C 0.370 177.671 177.300 0.002 0.000 1.175 515 P CA 0.300 63.399 63.100 -0.001 0.000 0.761 515 P CB 0.382 32.081 31.700 -0.002 0.000 0.794 516 M N -0.145 119.456 119.600 0.002 0.000 2.762 516 M HA -0.248 4.233 4.480 0.002 0.000 0.190 516 M C 0.277 176.581 176.300 0.005 0.000 0.586 516 M CA 1.370 56.671 55.300 0.002 0.000 0.620 516 M CB -2.164 30.437 32.600 0.002 0.000 2.269 516 M HN 0.514 nan 8.290 nan 0.000 0.563 517 D N -0.582 119.823 120.400 0.008 0.000 2.900 517 D HA 0.253 4.894 4.640 0.002 0.000 0.175 517 D C 0.031 176.342 176.300 0.018 0.000 1.476 517 D CA 1.551 55.559 54.000 0.013 0.000 1.488 517 D CB 0.702 41.511 40.800 0.015 0.000 1.426 517 D HN 0.584 nan 8.370 nan 0.000 0.295 518 C N 0.790 120.104 119.300 0.023 0.000 3.239 518 C HA 0.798 5.259 4.460 0.002 0.000 0.317 518 C C -0.054 174.956 174.990 0.033 0.000 1.310 518 C CA -1.264 57.775 59.018 0.035 0.000 1.371 518 C CB 0.310 28.081 27.740 0.051 0.000 1.714 518 C HN 0.358 nan 8.230 nan 0.000 0.473 519 L N 1.789 123.038 121.223 0.044 0.000 2.469 519 L HA 0.783 5.124 4.340 0.002 0.000 0.253 519 L C 0.684 177.586 176.870 0.054 0.000 1.143 519 L CA 0.015 54.868 54.840 0.022 0.000 0.804 519 L CB 1.065 43.137 42.059 0.023 0.000 1.214 519 L HN 1.104 nan 8.230 nan 0.000 0.476 520 A N 0.133 122.939 122.820 -0.023 0.000 2.549 520 A HA 0.725 5.046 4.320 0.002 0.000 0.297 520 A C -1.936 175.557 177.584 -0.152 0.000 1.061 520 A CA -0.362 51.697 52.037 0.035 0.000 0.690 520 A CB 1.202 20.221 19.000 0.031 0.000 1.287 520 A HN 0.470 nan 8.150 nan 0.000 0.402 521 Y N 0.004 120.390 120.300 0.143 0.000 2.462 521 Y HA 0.708 5.258 4.550 0.001 0.000 0.346 521 Y C 0.276 176.257 175.900 0.135 0.000 0.976 521 Y CA -0.459 57.730 58.100 0.149 0.000 1.044 521 Y CB 2.237 40.814 38.460 0.196 0.000 1.230 521 Y HN 0.792 nan 8.280 nan 0.000 0.455 522 R N 2.713 123.360 120.500 0.245 0.000 2.387 522 R HA 0.578 4.919 4.340 0.002 0.000 0.314 522 R C -2.257 174.209 176.300 0.277 0.000 0.958 522 R CA -0.495 55.719 56.100 0.190 0.000 0.846 522 R CB 0.523 30.887 30.300 0.107 0.000 1.147 522 R HN 0.550 nan 8.270 nan 0.000 0.447 523 F N 4.590 124.588 119.950 0.080 0.000 2.716 523 F HA 0.418 4.946 4.527 0.001 0.000 0.354 523 F C -1.349 174.506 175.800 0.091 0.000 1.168 523 F CA -1.007 57.014 58.000 0.036 0.000 1.045 523 F CB 1.218 40.184 39.000 -0.058 0.000 1.311 523 F HN 0.561 nan 8.300 nan 0.000 0.477 524 D N 6.532 126.714 120.400 -0.363 0.000 2.210 524 D HA 0.464 5.105 4.640 0.002 0.000 0.249 524 D C -0.151 175.783 176.300 -0.609 0.000 1.062 524 D CA 0.183 53.991 54.000 -0.320 0.000 0.891 524 D CB 2.358 43.066 40.800 -0.154 0.000 1.186 524 D HN 0.429 nan 8.370 nan 0.000 0.432 525 I N 0.950 121.298 120.570 -0.370 0.000 2.509 525 I HA 0.257 4.427 4.170 0.002 0.000 0.293 525 I C -0.511 175.516 176.117 -0.150 0.000 1.020 525 I CA -0.989 60.114 61.300 -0.328 0.000 1.088 525 I CB 2.192 40.062 38.000 -0.217 0.000 1.267 525 I HN -0.087 nan 8.210 nan 0.000 0.430 526 V N 6.846 126.694 119.914 -0.110 0.000 2.378 526 V HA 0.446 4.567 4.120 0.002 0.000 0.288 526 V C 0.122 176.213 176.094 -0.006 0.000 1.016 526 V CA -0.513 61.755 62.300 -0.054 0.000 0.840 526 V CB 1.390 33.176 31.823 -0.061 0.000 0.994 526 V HN 0.491 nan 8.190 nan 0.000 0.431 527 L N 3.709 124.939 121.223 0.013 0.000 2.400 527 L HA 0.608 4.949 4.340 0.002 0.000 0.264 527 L C 0.737 177.641 176.870 0.055 0.000 1.061 527 L CA -1.036 53.832 54.840 0.047 0.000 0.799 527 L CB 0.898 42.990 42.059 0.056 0.000 1.240 527 L HN 0.516 nan 8.230 nan 0.000 0.461 528 R N 0.333 120.884 120.500 0.085 0.000 2.583 528 R HA 0.082 4.423 4.340 0.002 0.000 0.274 528 R C 0.290 176.696 176.300 0.177 0.000 0.998 528 R CA 0.037 56.207 56.100 0.116 0.000 1.081 528 R CB 0.037 30.434 30.300 0.162 0.000 0.940 528 R HN 0.808 nan 8.270 nan 0.000 0.413 529 G N 1.790 110.611 108.800 0.035 0.000 2.380 529 G HA2 -0.039 3.922 3.960 0.002 0.000 0.242 529 G HA3 -0.039 3.922 3.960 0.002 0.000 0.242 529 G C -0.573 174.474 174.900 0.244 0.000 1.298 529 G CA -0.295 44.801 45.100 -0.007 0.000 0.878 529 G HN 0.577 nan 8.290 nan 0.000 0.542 530 Q N 1.104 121.072 119.800 0.281 0.000 2.322 530 Q HA 0.554 4.895 4.340 0.002 0.000 0.265 530 Q C 0.116 176.053 176.000 -0.105 0.000 0.985 530 Q CA -0.942 54.783 55.803 -0.131 0.000 0.849 530 Q CB 1.066 29.747 28.738 -0.096 0.000 1.274 530 Q HN 0.774 nan 8.270 nan 0.000 0.449 531 R N 0.292 120.632 120.500 -0.266 0.000 2.867 531 R HA 0.761 5.102 4.340 0.002 0.000 0.268 531 R C -1.071 175.050 176.300 -0.298 0.000 1.014 531 R CA -0.834 55.098 56.100 -0.281 0.000 0.946 531 R CB 0.745 30.903 30.300 -0.237 0.000 1.208 531 R HN 0.404 nan 8.270 nan 0.000 0.477 532 K N 0.470 120.714 120.400 -0.260 0.000 2.168 532 K HA 0.266 4.587 4.320 0.002 0.000 0.258 532 K C 0.280 176.711 176.600 -0.282 0.000 1.010 532 K CA 0.044 56.197 56.287 -0.223 0.000 0.929 532 K CB 0.101 32.501 32.500 -0.166 0.000 0.998 532 K HN 0.775 nan 8.250 nan 0.000 0.479 533 T N -0.408 114.013 114.554 -0.221 0.000 2.868 533 T HA 0.513 4.864 4.350 0.002 0.000 0.292 533 T C 0.020 174.607 174.700 -0.188 0.000 1.028 533 T CA 0.050 62.016 62.100 -0.224 0.000 1.059 533 T CB 0.208 69.006 68.868 -0.116 0.000 0.991 533 T HN 1.074 nan 8.240 nan 0.000 0.531 534 H N -1.282 117.746 119.070 -0.071 0.000 2.996 534 H HA 0.453 5.010 4.556 0.001 0.000 0.368 534 H C -0.468 174.845 175.328 -0.024 0.000 1.185 534 H CA -2.588 53.362 56.048 -0.164 0.000 1.160 534 H CB -0.278 29.399 29.762 -0.142 0.000 1.820 534 H HN 0.561 nan 8.280 nan 0.000 0.547 535 F N -0.506 119.533 119.950 0.148 0.000 2.978 535 F HA -0.267 4.261 4.527 0.002 0.000 0.248 535 F C 0.611 176.454 175.800 0.073 0.000 0.994 535 F CA 1.253 59.295 58.000 0.071 0.000 0.849 535 F CB -1.543 37.468 39.000 0.020 0.000 0.737 535 F HN 0.677 nan 8.300 nan 0.000 0.800 536 E N 0.000 120.288 120.200 0.147 0.000 2.725 536 E HA 0.000 4.351 4.350 0.002 0.000 0.291 536 E CA 0.000 56.463 56.400 0.106 0.000 0.976 536 E CB 0.000 29.733 29.700 0.056 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440