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 3pcc_1_N DATA FIRST_RESID 301 DATA SEQUENCE PAQDNSRFVI RDRNWHPKAL TPDYKTSIAR SPRQALVSIP QSISETTGPN DATA SEQUENCE FSHLGFGAHD HDLLLNFXXX GLPIGERIIV AGRVVDQYGK PVPNTLVEMW DATA SEQUENCE QANAGGRYRH KNDRYLAPLD PNFGGVGRCL TDSDGYYSFR 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 -0.001 0.000 1.155 301 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 301 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 302 A N 0.210 123.029 122.820 -0.002 0.000 2.386 302 A HA 0.623 4.944 4.320 0.002 0.000 0.248 302 A C 0.146 177.733 177.584 0.006 0.000 1.082 302 A CA 0.764 52.802 52.037 0.002 0.000 0.789 302 A CB -0.133 18.867 19.000 0.001 0.000 1.025 302 A HN 0.859 nan 8.150 nan 0.000 0.490 303 Q N 0.329 120.134 119.800 0.009 0.000 2.397 303 Q HA 0.520 4.861 4.340 0.002 0.000 0.275 303 Q C -0.927 175.081 176.000 0.013 0.000 1.090 303 Q CA -0.324 55.484 55.803 0.007 0.000 0.809 303 Q CB 1.225 29.963 28.738 -0.000 0.000 1.362 303 Q HN 0.860 nan 8.270 nan 0.000 0.431 304 D N 0.752 121.158 120.400 0.010 0.000 2.470 304 D HA 0.149 4.790 4.640 0.002 0.000 0.226 304 D C 0.281 176.574 176.300 -0.012 0.000 1.196 304 D CA 0.323 54.330 54.000 0.011 0.000 0.979 304 D CB 0.177 40.984 40.800 0.012 0.000 1.059 304 D HN 0.618 nan 8.370 nan 0.000 0.515 305 N N 0.358 119.046 118.700 -0.021 0.000 2.181 305 N HA 0.094 4.835 4.740 0.002 0.000 0.207 305 N C -0.428 175.023 175.510 -0.097 0.000 1.182 305 N CA -0.416 52.602 53.050 -0.053 0.000 0.893 305 N CB 0.734 39.194 38.487 -0.046 0.000 1.032 305 N HN -0.001 nan 8.380 nan 0.000 0.513 306 S N -0.155 115.480 115.700 -0.109 0.000 2.677 306 S HA 0.648 5.119 4.470 0.002 0.000 0.304 306 S C -0.819 173.626 174.600 -0.258 0.000 1.108 306 S CA -0.816 57.234 58.200 -0.250 0.000 0.944 306 S CB 1.952 64.924 63.200 -0.381 0.000 1.127 306 S HN 0.035 nan 8.310 nan 0.000 0.511 307 R N 0.523 120.780 120.500 -0.405 0.000 2.686 307 R HA 0.549 4.890 4.340 0.002 0.000 0.283 307 R C -1.804 174.219 176.300 -0.462 0.000 0.978 307 R CA -0.478 55.463 56.100 -0.265 0.000 0.897 307 R CB 1.090 31.291 30.300 -0.166 0.000 1.192 307 R HN 0.540 nan 8.270 nan 0.000 0.457 308 F N 0.423 120.388 119.950 0.025 0.000 2.495 308 F HA 0.336 4.864 4.527 0.001 0.000 0.327 308 F C 0.655 176.480 175.800 0.041 0.000 1.103 308 F CA -1.062 56.965 58.000 0.044 0.000 0.949 308 F CB 1.568 40.590 39.000 0.038 0.000 1.142 308 F HN 0.015 nan 8.300 nan 0.000 0.457 309 V N 4.951 124.978 119.914 0.188 0.000 2.644 309 V HA -0.107 4.014 4.120 0.002 0.000 0.305 309 V C 0.599 176.755 176.094 0.104 0.000 1.053 309 V CA -0.163 62.196 62.300 0.099 0.000 1.186 309 V CB -0.398 31.430 31.823 0.010 0.000 0.895 309 V HN 0.335 nan 8.190 nan 0.000 0.490 310 I N 5.645 126.262 120.570 0.079 0.000 2.775 310 I HA 0.062 4.233 4.170 0.002 0.000 0.290 310 I C 1.162 177.323 176.117 0.074 0.000 1.203 310 I CA 0.376 61.721 61.300 0.075 0.000 1.433 310 I CB -0.345 37.691 38.000 0.061 0.000 1.354 310 I HN 0.634 nan 8.210 nan 0.000 0.579 311 R N 3.471 124.024 120.500 0.088 0.000 2.679 311 R HA 0.016 4.357 4.340 0.002 0.000 0.268 311 R C -0.123 176.263 176.300 0.143 0.000 1.044 311 R CA -0.326 55.853 56.100 0.132 0.000 1.105 311 R CB 0.341 30.716 30.300 0.126 0.000 0.989 311 R HN 0.466 nan 8.270 nan 0.000 0.447 312 D N 2.011 122.530 120.400 0.197 0.000 2.428 312 D HA 0.075 4.716 4.640 0.002 0.000 0.221 312 D C 0.354 176.834 176.300 0.300 0.000 1.123 312 D CA -0.237 53.873 54.000 0.183 0.000 0.869 312 D CB 0.619 41.485 40.800 0.110 0.000 1.032 312 D HN 0.328 nan 8.370 nan 0.000 0.506 313 R N 2.521 123.150 120.500 0.216 0.000 2.323 313 R HA 0.111 4.452 4.340 0.002 0.000 0.198 313 R C 0.853 177.262 176.300 0.181 0.000 0.988 313 R CA 0.164 56.387 56.100 0.205 0.000 1.041 313 R CB 0.285 30.662 30.300 0.128 0.000 0.926 313 R HN 0.349 nan 8.270 nan 0.000 0.476 314 N N -0.636 118.176 118.700 0.188 0.000 2.322 314 N HA -0.083 4.658 4.740 0.002 0.000 0.181 314 N C 0.860 176.482 175.510 0.186 0.000 1.088 314 N CA 0.350 53.493 53.050 0.155 0.000 0.885 314 N CB 0.270 38.833 38.487 0.127 0.000 1.013 314 N HN 0.381 nan 8.380 nan 0.000 0.472 315 W N 2.001 123.307 121.300 0.010 0.000 2.539 315 W HA 0.027 4.687 4.660 -0.000 0.000 0.299 315 W C 0.562 177.018 176.519 -0.105 0.000 1.165 315 W CA 0.717 58.020 57.345 -0.070 0.000 1.400 315 W CB -0.259 29.127 29.460 -0.123 0.000 1.123 315 W HN -0.024 nan 8.180 nan 0.000 0.533 316 H N 1.521 120.675 119.070 0.141 0.000 2.745 316 H HA 0.065 4.622 4.556 0.002 0.000 0.373 316 H C -1.757 173.567 175.328 -0.007 0.000 1.226 316 H CA -0.474 55.597 56.048 0.039 0.000 1.435 316 H CB -0.191 29.632 29.762 0.102 0.000 1.461 316 H HN -0.104 nan 8.280 nan 0.000 0.616 317 P HA 0.033 nan 4.420 nan 0.000 0.271 317 P C 0.030 177.389 177.300 0.098 0.000 1.218 317 P CA -0.398 62.746 63.100 0.073 0.000 0.780 317 P CB 1.077 32.823 31.700 0.076 0.000 0.901 318 K N 1.414 121.859 120.400 0.074 0.000 2.120 318 K HA 0.295 4.616 4.320 0.002 0.000 0.245 318 K C 1.523 178.164 176.600 0.068 0.000 1.024 318 K CA -0.319 56.009 56.287 0.069 0.000 0.906 318 K CB 0.058 32.590 32.500 0.054 0.000 1.051 318 K HN 0.450 nan 8.250 nan 0.000 0.491 319 A N 0.885 123.737 122.820 0.053 0.000 1.872 319 A HA -0.073 4.248 4.320 0.002 0.000 0.214 319 A C 0.762 178.367 177.584 0.035 0.000 1.187 319 A CA 0.873 52.936 52.037 0.043 0.000 0.614 319 A CB -0.190 18.827 19.000 0.028 0.000 0.826 319 A HN 0.409 nan 8.150 nan 0.000 0.442 320 L N 2.133 123.374 121.223 0.031 0.000 2.282 320 L HA 0.435 4.776 4.340 0.002 0.000 0.287 320 L C -0.134 176.760 176.870 0.039 0.000 1.075 320 L CA 0.699 55.552 54.840 0.022 0.000 0.839 320 L CB 0.549 42.617 42.059 0.014 0.000 1.219 320 L HN 0.247 nan 8.230 nan 0.000 0.434 321 T N 2.811 117.398 114.554 0.055 0.000 3.133 321 T HA 0.402 4.753 4.350 0.002 0.000 0.368 321 T C -1.950 172.805 174.700 0.092 0.000 1.190 321 T CA -1.494 60.656 62.100 0.083 0.000 1.282 321 T CB 0.943 69.885 68.868 0.123 0.000 1.042 321 T HN 0.366 nan 8.240 nan 0.000 0.536 322 P HA -0.156 nan 4.420 nan 0.000 0.218 322 P C 1.073 178.413 177.300 0.066 0.000 1.152 322 P CA 1.217 64.343 63.100 0.042 0.000 0.857 322 P CB 0.140 31.852 31.700 0.021 0.000 0.787 323 D N -2.362 118.089 120.400 0.085 0.000 2.221 323 D HA -0.160 4.481 4.640 0.002 0.000 0.204 323 D C 0.593 176.999 176.300 0.177 0.000 0.982 323 D CA 0.933 54.989 54.000 0.092 0.000 0.857 323 D CB -0.636 40.207 40.800 0.070 0.000 0.934 323 D HN 0.228 nan 8.370 nan 0.000 0.475 324 Y N 2.419 122.761 120.300 0.069 0.000 2.676 324 Y HA 0.165 4.716 4.550 0.002 0.000 0.338 324 Y C 1.085 177.040 175.900 0.091 0.000 1.057 324 Y CA -1.113 57.071 58.100 0.140 0.000 1.314 324 Y CB -0.318 38.227 38.460 0.143 0.000 1.164 324 Y HN -0.234 nan 8.280 nan 0.000 0.509 325 K N 1.616 122.107 120.400 0.152 0.000 2.052 325 K HA -0.224 4.097 4.320 0.002 0.000 0.215 325 K C 1.670 178.201 176.600 -0.116 0.000 1.053 325 K CA 2.467 58.749 56.287 -0.007 0.000 0.934 325 K CB -0.159 32.332 32.500 -0.015 0.000 0.717 325 K HN 0.523 nan 8.250 nan 0.000 0.450 326 T N 0.833 115.264 114.554 -0.205 0.000 2.849 326 T HA -0.155 4.196 4.350 0.002 0.000 0.270 326 T C 2.023 176.523 174.700 -0.332 0.000 1.066 326 T CA 1.649 63.596 62.100 -0.255 0.000 1.130 326 T CB -0.298 68.427 68.868 -0.237 0.000 0.864 326 T HN 0.451 nan 8.240 nan 0.000 0.481 327 S N 0.953 116.355 115.700 -0.497 0.000 2.447 327 S HA -0.025 4.446 4.470 0.002 0.000 0.233 327 S C 1.988 176.504 174.600 -0.140 0.000 1.006 327 S CA 0.507 58.520 58.200 -0.311 0.000 0.957 327 S CB -0.700 62.343 63.200 -0.262 0.000 0.773 327 S HN 0.525 nan 8.310 nan 0.000 0.507 328 I N 2.061 122.563 120.570 -0.114 0.000 2.127 328 I HA -0.166 4.005 4.170 0.002 0.000 0.241 328 I C 2.938 179.025 176.117 -0.052 0.000 1.075 328 I CA 1.579 62.843 61.300 -0.060 0.000 1.334 328 I CB -0.500 37.474 38.000 -0.044 0.000 1.040 328 I HN 0.480 nan 8.210 nan 0.000 0.405 329 A N -0.112 122.672 122.820 -0.060 0.000 2.218 329 A HA 0.068 4.389 4.320 0.002 0.000 0.209 329 A C 1.828 179.386 177.584 -0.044 0.000 1.168 329 A CA 0.422 52.432 52.037 -0.044 0.000 0.804 329 A CB -0.221 18.755 19.000 -0.040 0.000 0.834 329 A HN 0.318 nan 8.150 nan 0.000 0.482 330 R N 0.590 121.054 120.500 -0.060 0.000 2.696 330 R HA 0.180 4.521 4.340 0.002 0.000 0.355 330 R C -0.719 175.560 176.300 -0.035 0.000 1.138 330 R CA 0.334 56.405 56.100 -0.048 0.000 1.059 330 R CB 0.416 30.677 30.300 -0.065 0.000 1.380 330 R HN 0.465 nan 8.270 nan 0.000 0.578 331 S N -0.218 115.465 115.700 -0.028 0.000 2.532 331 S HA 0.570 5.041 4.470 0.002 0.000 0.299 331 S C -2.500 172.096 174.600 -0.007 0.000 1.105 331 S CA -1.712 56.480 58.200 -0.013 0.000 1.018 331 S CB 2.128 65.321 63.200 -0.012 0.000 1.021 331 S HN -0.104 nan 8.310 nan 0.000 0.483 332 P HA 0.351 nan 4.420 nan 0.000 0.270 332 P C 0.322 177.623 177.300 0.003 0.000 1.223 332 P CA -0.565 62.536 63.100 0.002 0.000 0.785 332 P CB 0.510 32.213 31.700 0.005 0.000 0.923 333 R N -0.539 119.962 120.500 0.003 0.000 2.344 333 R HA 0.157 4.498 4.340 0.002 0.000 0.209 333 R C 0.429 176.733 176.300 0.007 0.000 0.886 333 R CA 0.377 56.479 56.100 0.004 0.000 1.040 333 R CB 0.200 30.501 30.300 0.002 0.000 1.114 333 R HN 0.555 nan 8.270 nan 0.000 0.547 334 Q N 0.407 120.212 119.800 0.007 0.000 2.260 334 Q HA 0.462 4.803 4.340 0.002 0.000 0.242 334 Q C -0.302 175.705 176.000 0.011 0.000 0.932 334 Q CA -0.370 55.438 55.803 0.008 0.000 0.891 334 Q CB 1.422 30.165 28.738 0.007 0.000 1.222 334 Q HN 0.054 nan 8.270 nan 0.000 0.453 335 A N 2.004 124.832 122.820 0.013 0.000 2.407 335 A HA 0.334 4.655 4.320 0.002 0.000 0.248 335 A C 0.074 177.667 177.584 0.015 0.000 1.082 335 A CA -0.412 51.634 52.037 0.016 0.000 0.785 335 A CB 0.075 19.085 19.000 0.016 0.000 1.020 335 A HN 0.673 nan 8.150 nan 0.000 0.489 336 L N 1.670 122.904 121.223 0.017 0.000 2.456 336 L HA 0.180 4.521 4.340 0.002 0.000 0.272 336 L C -0.187 176.693 176.870 0.017 0.000 1.189 336 L CA -0.387 54.462 54.840 0.016 0.000 0.846 336 L CB 0.518 42.588 42.059 0.018 0.000 1.111 336 L HN 0.393 nan 8.230 nan 0.000 0.475 337 V N 2.401 122.325 119.914 0.016 0.000 2.383 337 V HA 0.135 4.256 4.120 0.002 0.000 0.275 337 V C 0.385 176.491 176.094 0.019 0.000 1.036 337 V CA -0.299 62.011 62.300 0.017 0.000 0.889 337 V CB 1.344 33.175 31.823 0.014 0.000 0.985 337 V HN 0.800 nan 8.190 nan 0.000 0.459 338 S N 6.531 122.244 115.700 0.022 0.000 2.548 338 S HA 0.612 5.083 4.470 0.002 0.000 0.277 338 S C -0.112 174.503 174.600 0.025 0.000 1.315 338 S CA -0.265 57.950 58.200 0.025 0.000 1.050 338 S CB 0.401 63.617 63.200 0.028 0.000 0.918 338 S HN 0.685 nan 8.310 nan 0.000 0.497 339 I N 0.235 120.821 120.570 0.027 0.000 2.828 339 I HA 0.678 4.849 4.170 0.002 0.000 0.302 339 I C -2.604 173.533 176.117 0.033 0.000 1.101 339 I CA -2.643 58.673 61.300 0.027 0.000 1.031 339 I CB 1.507 39.522 38.000 0.024 0.000 1.231 339 I HN 0.338 nan 8.210 nan 0.000 0.427 340 P HA 0.244 nan 4.420 nan 0.000 0.272 340 P C -1.138 176.186 177.300 0.041 0.000 1.223 340 P CA -0.190 62.932 63.100 0.037 0.000 0.784 340 P CB 0.664 32.383 31.700 0.033 0.000 0.923 341 Q N 0.512 120.343 119.800 0.051 0.000 2.332 341 Q HA 0.393 4.734 4.340 0.002 0.000 0.263 341 Q C 0.395 176.425 176.000 0.050 0.000 0.979 341 Q CA -0.004 55.837 55.803 0.063 0.000 0.885 341 Q CB 0.727 29.521 28.738 0.094 0.000 1.218 341 Q HN 0.642 nan 8.270 nan 0.000 0.405 342 S N 1.103 116.833 115.700 0.051 0.000 2.740 342 S HA 0.377 4.848 4.470 0.002 0.000 0.300 342 S C 0.625 175.252 174.600 0.046 0.000 1.147 342 S CA -0.896 57.327 58.200 0.039 0.000 0.871 342 S CB 0.572 63.789 63.200 0.029 0.000 1.173 342 S HN 0.761 nan 8.310 nan 0.000 0.510 343 I N 1.314 121.905 120.570 0.034 0.000 2.315 343 I HA -0.177 3.994 4.170 0.002 0.000 0.251 343 I C 2.144 178.281 176.117 0.033 0.000 1.125 343 I CA 1.653 62.974 61.300 0.034 0.000 1.392 343 I CB -0.359 37.654 38.000 0.021 0.000 1.065 343 I HN 0.751 nan 8.210 nan 0.000 0.424 344 S N 0.468 116.184 115.700 0.027 0.000 2.370 344 S HA -0.213 4.258 4.470 0.002 0.000 0.226 344 S C 1.698 176.311 174.600 0.022 0.000 1.033 344 S CA 1.862 60.074 58.200 0.020 0.000 1.011 344 S CB -0.195 63.015 63.200 0.016 0.000 0.852 344 S HN 0.531 nan 8.310 nan 0.000 0.457 345 E N 0.198 120.418 120.200 0.034 0.000 2.250 345 E HA 0.018 4.369 4.350 0.002 0.000 0.192 345 E C 2.078 178.708 176.600 0.050 0.000 0.986 345 E CA 1.063 57.482 56.400 0.032 0.000 0.849 345 E CB -0.218 29.506 29.700 0.041 0.000 0.797 345 E HN 0.635 nan 8.360 nan 0.000 0.482 346 T N -1.882 112.739 114.554 0.110 0.000 3.129 346 T HA 0.067 4.418 4.350 0.002 0.000 0.251 346 T C 0.892 175.705 174.700 0.189 0.000 1.117 346 T CA 0.307 62.550 62.100 0.239 0.000 1.034 346 T CB -0.377 68.640 68.868 0.248 0.000 0.968 346 T HN 0.137 nan 8.240 nan 0.000 0.526 347 T N -1.845 112.756 114.554 0.079 0.000 2.940 347 T HA 0.802 5.153 4.350 0.002 0.000 0.288 347 T C 0.017 174.715 174.700 -0.004 0.000 1.045 347 T CA -0.443 61.683 62.100 0.044 0.000 1.018 347 T CB 1.932 70.816 68.868 0.027 0.000 1.151 347 T HN 0.568 nan 8.240 nan 0.000 0.529 348 G N 0.387 109.173 108.800 -0.024 0.000 2.451 348 G HA2 0.601 4.562 3.960 0.002 0.000 0.292 348 G HA3 0.601 4.562 3.960 0.002 0.000 0.292 348 G C -3.146 171.686 174.900 -0.112 0.000 1.427 348 G CA -1.075 43.994 45.100 -0.052 0.000 0.792 348 G HN 0.801 nan 8.290 nan 0.000 0.498 349 P HA 0.222 nan 4.420 nan 0.000 0.271 349 P C -1.036 175.917 177.300 -0.578 0.000 1.216 349 P CA -0.368 62.463 63.100 -0.448 0.000 0.776 349 P CB 1.153 32.460 31.700 -0.655 0.000 0.881 350 N N 2.016 120.392 118.700 -0.540 0.000 2.392 350 N HA 0.173 4.914 4.740 0.002 0.000 0.283 350 N C -0.617 174.610 175.510 -0.470 0.000 1.003 350 N CA -0.482 52.351 53.050 -0.362 0.000 0.892 350 N CB 0.454 38.836 38.487 -0.175 0.000 1.193 350 N HN 0.143 nan 8.380 nan 0.000 0.487 351 F N 1.392 121.357 119.950 0.025 0.000 2.641 351 F HA 0.245 4.773 4.527 0.001 0.000 0.302 351 F C 2.096 177.929 175.800 0.056 0.000 1.098 351 F CA -0.269 57.762 58.000 0.052 0.000 1.318 351 F CB 0.127 39.201 39.000 0.123 0.000 1.035 351 F HN 0.435 nan 8.300 nan 0.000 0.551 352 S N -0.618 115.096 115.700 0.023 0.000 2.402 352 S HA -0.250 4.221 4.470 0.002 0.000 0.233 352 S C 1.351 175.857 174.600 -0.157 0.000 1.030 352 S CA 1.630 59.764 58.200 -0.110 0.000 1.003 352 S CB -0.526 62.468 63.200 -0.343 0.000 0.813 352 S HN 0.587 nan 8.310 nan 0.000 0.477 353 H N -0.694 118.453 119.070 0.128 0.000 2.551 353 H HA 0.340 4.897 4.556 0.002 0.000 0.271 353 H C 0.103 175.452 175.328 0.036 0.000 0.984 353 H CA -0.613 55.482 56.048 0.078 0.000 1.164 353 H CB 0.131 29.916 29.762 0.038 0.000 1.437 353 H HN 0.163 nan 8.280 nan 0.000 0.550 354 L N 1.518 122.784 121.223 0.072 0.000 2.456 354 L HA 0.223 4.564 4.340 0.002 0.000 0.272 354 L C 0.901 177.577 176.870 -0.324 0.000 1.189 354 L CA 0.038 54.766 54.840 -0.186 0.000 0.846 354 L CB 0.653 42.511 42.059 -0.336 0.000 1.111 354 L HN 0.161 nan 8.230 nan 0.000 0.475 355 G N 4.868 113.511 108.800 -0.262 0.000 2.530 355 G HA2 0.324 4.285 3.960 0.002 0.000 0.313 355 G HA3 0.324 4.285 3.960 0.002 0.000 0.313 355 G C -0.654 174.121 174.900 -0.210 0.000 0.971 355 G CA -0.394 44.622 45.100 -0.141 0.000 1.237 355 G HN 0.432 nan 8.290 nan 0.000 0.446 356 F N 1.705 121.675 119.950 0.033 0.000 2.412 356 F HA 0.457 4.985 4.527 0.002 0.000 0.348 356 F C 1.337 177.147 175.800 0.018 0.000 1.102 356 F CA -0.285 57.731 58.000 0.027 0.000 1.196 356 F CB 1.329 40.342 39.000 0.023 0.000 1.144 356 F HN 0.480 nan 8.300 nan 0.000 0.541 357 G N 0.822 109.738 108.800 0.194 0.000 2.606 357 G HA2 0.381 4.342 3.960 0.002 0.000 0.252 357 G HA3 0.381 4.342 3.960 0.002 0.000 0.252 357 G C 0.775 175.735 174.900 0.099 0.000 1.206 357 G CA -0.203 44.956 45.100 0.098 0.000 0.861 357 G HN 0.911 nan 8.290 nan 0.000 0.561 358 A N -0.052 122.750 122.820 -0.030 0.000 2.019 358 A HA -0.048 4.273 4.320 0.002 0.000 0.219 358 A C 1.488 179.044 177.584 -0.046 0.000 1.164 358 A CA 1.305 53.273 52.037 -0.115 0.000 0.644 358 A CB -0.280 18.528 19.000 -0.319 0.000 0.805 358 A HN 0.623 nan 8.150 nan 0.000 0.449 359 H N -1.029 118.161 119.070 0.201 0.000 2.512 359 H HA 0.155 4.712 4.556 0.002 0.000 0.276 359 H C 0.249 175.706 175.328 0.214 0.000 1.126 359 H CA -0.289 55.866 56.048 0.178 0.000 1.060 359 H CB 0.019 29.830 29.762 0.082 0.000 1.646 359 H HN 0.382 nan 8.280 nan 0.000 0.571 360 D N 0.289 120.924 120.400 0.392 0.000 2.149 360 D HA -0.154 4.487 4.640 0.002 0.000 0.198 360 D C 1.824 178.367 176.300 0.404 0.000 0.990 360 D CA 1.413 55.624 54.000 0.351 0.000 0.839 360 D CB -0.069 40.943 40.800 0.354 0.000 0.948 360 D HN 0.771 nan 8.370 nan 0.000 0.460 361 H N -2.569 116.644 119.070 0.240 0.000 2.551 361 H HA 0.237 4.794 4.556 0.002 0.000 0.271 361 H C -0.186 175.342 175.328 0.334 0.000 0.984 361 H CA -0.338 55.908 56.048 0.330 0.000 1.164 361 H CB 0.363 30.175 29.762 0.083 0.000 1.437 361 H HN -0.204 nan 8.280 nan 0.000 0.550 362 D N 1.169 121.453 120.400 -0.194 0.000 2.477 362 D HA 0.085 4.726 4.640 0.002 0.000 0.239 362 D C 0.491 176.793 176.300 0.003 0.000 1.102 362 D CA -0.542 53.355 54.000 -0.172 0.000 0.901 362 D CB 1.024 41.651 40.800 -0.288 0.000 1.026 362 D HN 0.220 nan 8.370 nan 0.000 0.515 363 L N 3.180 124.441 121.223 0.062 0.000 2.456 363 L HA -0.062 4.279 4.340 0.002 0.000 0.224 363 L C 1.989 178.928 176.870 0.114 0.000 1.148 363 L CA 0.582 55.457 54.840 0.058 0.000 0.825 363 L CB -0.229 41.865 42.059 0.059 0.000 0.937 363 L HN 0.429 nan 8.230 nan 0.000 0.450 364 L N -1.393 119.887 121.223 0.095 0.000 2.240 364 L HA -0.047 4.294 4.340 0.002 0.000 0.211 364 L C 1.824 178.718 176.870 0.040 0.000 1.106 364 L CA 1.602 56.496 54.840 0.091 0.000 0.793 364 L CB -0.275 41.815 42.059 0.051 0.000 0.927 364 L HN 0.214 nan 8.230 nan 0.000 0.446 365 L N -0.939 120.264 121.223 -0.033 0.000 2.817 365 L HA 0.154 4.495 4.340 0.002 0.000 0.248 365 L C 1.255 178.126 176.870 0.002 0.000 1.133 365 L CA 0.033 54.821 54.840 -0.087 0.000 0.935 365 L CB -0.123 41.704 42.059 -0.386 0.000 1.266 365 L HN 0.285 nan 8.230 nan 0.000 0.535 366 N N 0.191 118.930 118.700 0.064 0.000 2.398 366 N HA -0.063 4.678 4.740 0.002 0.000 0.188 366 N C 0.142 175.725 175.510 0.122 0.000 1.122 366 N CA 0.064 53.185 53.050 0.118 0.000 0.866 366 N CB 0.039 38.611 38.487 0.142 0.000 0.970 366 N HN 0.189 nan 8.380 nan 0.000 0.462 372 L N 2.075 123.328 121.223 0.050 0.000 2.312 372 L HA 0.572 4.913 4.340 0.002 0.000 0.281 372 L C -1.781 175.124 176.870 0.058 0.000 1.070 372 L CA -1.842 53.029 54.840 0.052 0.000 0.805 372 L CB 0.996 43.072 42.059 0.027 0.000 1.174 372 L HN 0.285 nan 8.230 nan 0.000 0.434 373 P HA 0.224 nan 4.420 nan 0.000 0.272 373 P C -0.492 176.791 177.300 -0.027 0.000 1.230 373 P CA -0.154 62.976 63.100 0.050 0.000 0.788 373 P CB 0.577 32.331 31.700 0.091 0.000 0.949 374 I N 0.806 121.336 120.570 -0.067 0.000 2.396 374 I HA 0.615 4.786 4.170 0.002 0.000 0.292 374 I C 1.008 177.043 176.117 -0.138 0.000 0.999 374 I CA 0.465 61.717 61.300 -0.080 0.000 1.310 374 I CB 0.802 38.765 38.000 -0.062 0.000 1.404 374 I HN 0.609 nan 8.210 nan 0.000 0.496 375 G N 4.577 113.307 108.800 -0.116 0.000 2.361 375 G HA2 -0.018 3.943 3.960 0.002 0.000 0.331 375 G HA3 -0.018 3.943 3.960 0.002 0.000 0.331 375 G C -1.360 173.473 174.900 -0.112 0.000 1.324 375 G CA -0.990 44.022 45.100 -0.147 0.000 0.984 375 G HN 0.564 nan 8.290 nan 0.000 0.586 376 E N 0.871 120.998 120.200 -0.121 0.000 2.159 376 E HA 0.273 4.624 4.350 0.002 0.000 0.272 376 E C 0.447 177.017 176.600 -0.049 0.000 1.138 376 E CA -0.118 56.235 56.400 -0.078 0.000 0.915 376 E CB 0.620 30.269 29.700 -0.086 0.000 1.028 376 E HN 0.369 nan 8.360 nan 0.000 0.423 377 R N 3.540 124.030 120.500 -0.017 0.000 2.421 377 R HA 0.208 4.549 4.340 0.002 0.000 0.305 377 R C 0.250 176.584 176.300 0.056 0.000 1.039 377 R CA 0.304 56.413 56.100 0.017 0.000 1.003 377 R CB -0.181 30.130 30.300 0.017 0.000 0.959 377 R HN 0.537 nan 8.270 nan 0.000 0.427 378 I N -0.726 119.898 120.570 0.091 0.000 2.994 378 I HA 0.529 4.700 4.170 0.002 0.000 0.306 378 I C -0.797 175.433 176.117 0.188 0.000 1.195 378 I CA -1.280 60.119 61.300 0.164 0.000 1.001 378 I CB 2.088 40.242 38.000 0.256 0.000 1.244 378 I HN 0.359 nan 8.210 nan 0.000 0.437 379 I N 3.982 124.679 120.570 0.211 0.000 2.377 379 I HA 0.482 4.653 4.170 0.002 0.000 0.293 379 I C -0.726 175.573 176.117 0.303 0.000 0.987 379 I CA -1.051 60.381 61.300 0.220 0.000 1.185 379 I CB 2.036 40.123 38.000 0.145 0.000 1.341 379 I HN 0.307 nan 8.210 nan 0.000 0.455 380 V N 5.915 126.050 119.914 0.368 0.000 2.378 380 V HA 0.810 4.931 4.120 0.002 0.000 0.288 380 V C 0.050 176.376 176.094 0.388 0.000 1.016 380 V CA -0.295 62.272 62.300 0.445 0.000 0.840 380 V CB 1.188 33.336 31.823 0.542 0.000 0.994 380 V HN 0.864 nan 8.190 nan 0.000 0.431 381 A N 3.543 126.476 122.820 0.187 0.000 2.569 381 A HA 1.085 5.406 4.320 0.002 0.000 0.290 381 A C -0.058 177.347 177.584 -0.298 0.000 1.136 381 A CA -0.087 51.831 52.037 -0.198 0.000 0.710 381 A CB 2.212 21.161 19.000 -0.086 0.000 1.303 381 A HN 1.547 nan 8.150 nan 0.000 0.413 382 G N -0.410 107.998 108.800 -0.653 0.000 2.325 382 G HA2 0.516 4.477 3.960 0.002 0.000 0.295 382 G HA3 0.516 4.477 3.960 0.002 0.000 0.295 382 G C -1.669 173.147 174.900 -0.139 0.000 1.274 382 G CA -0.746 44.220 45.100 -0.223 0.000 0.857 382 G HN 0.721 nan 8.290 nan 0.000 0.499 383 R N -0.813 119.665 120.500 -0.036 0.000 2.750 383 R HA 0.655 4.996 4.340 0.002 0.000 0.281 383 R C -1.092 175.182 176.300 -0.044 0.000 0.972 383 R CA -0.640 55.339 56.100 -0.202 0.000 0.912 383 R CB 2.339 32.401 30.300 -0.396 0.000 1.187 383 R HN 0.385 nan 8.270 nan 0.000 0.464 384 V N 4.774 124.666 119.914 -0.038 0.000 2.370 384 V HA 0.374 4.495 4.120 0.002 0.000 0.279 384 V C 0.174 176.236 176.094 -0.053 0.000 1.029 384 V CA -0.519 61.775 62.300 -0.010 0.000 0.870 384 V CB 1.130 32.978 31.823 0.042 0.000 0.984 384 V HN 0.573 nan 8.190 nan 0.000 0.451 385 V N 1.451 121.338 119.914 -0.046 0.000 3.141 385 V HA 0.852 4.973 4.120 0.002 0.000 0.312 385 V C -0.747 175.348 176.094 0.002 0.000 1.157 385 V CA -0.873 61.410 62.300 -0.028 0.000 1.041 385 V CB 2.300 34.097 31.823 -0.044 0.000 1.071 385 V HN 0.776 nan 8.190 nan 0.000 0.441 386 D N 0.264 120.683 120.400 0.032 0.000 2.437 386 D HA 0.300 4.941 4.640 0.002 0.000 0.259 386 D C 0.733 177.030 176.300 -0.005 0.000 1.118 386 D CA -0.440 53.593 54.000 0.055 0.000 1.017 386 D CB 1.324 42.207 40.800 0.139 0.000 1.120 386 D HN 0.628 nan 8.370 nan 0.000 0.541 387 Q N -1.048 118.706 119.800 -0.076 0.000 2.226 387 Q HA -0.150 4.191 4.340 0.002 0.000 0.204 387 Q C 1.008 176.846 176.000 -0.270 0.000 0.975 387 Q CA 1.238 56.912 55.803 -0.215 0.000 0.866 387 Q CB -0.304 28.250 28.738 -0.307 0.000 0.915 387 Q HN 0.538 nan 8.270 nan 0.000 0.440 388 Y N -0.809 119.482 120.300 -0.015 0.000 2.529 388 Y HA 0.127 4.678 4.550 0.002 0.000 0.290 388 Y C 1.631 177.519 175.900 -0.020 0.000 1.177 388 Y CA 0.668 58.757 58.100 -0.019 0.000 1.305 388 Y CB 0.427 38.877 38.460 -0.017 0.000 1.047 388 Y HN 0.216 nan 8.280 nan 0.000 0.522 389 G N 0.311 109.157 108.800 0.077 0.000 2.175 389 G HA2 -0.303 3.658 3.960 0.002 0.000 0.244 389 G HA3 -0.303 3.658 3.960 0.002 0.000 0.244 389 G C 0.310 175.234 174.900 0.041 0.000 0.982 389 G CA 0.018 45.142 45.100 0.040 0.000 0.641 389 G HN 0.339 nan 8.290 nan 0.000 0.527 390 K N 1.766 122.208 120.400 0.069 0.000 2.276 390 K HA 0.464 4.785 4.320 0.002 0.000 0.283 390 K C -2.048 174.565 176.600 0.022 0.000 1.044 390 K CA -1.700 54.615 56.287 0.046 0.000 0.944 390 K CB 1.200 33.740 32.500 0.068 0.000 1.012 390 K HN 0.088 nan 8.250 nan 0.000 0.472 391 P HA -0.021 nan 4.420 nan 0.000 0.269 391 P C -0.789 176.509 177.300 -0.003 0.000 1.215 391 P CA -0.309 62.770 63.100 -0.036 0.000 0.780 391 P CB 0.773 32.436 31.700 -0.061 0.000 0.898 392 V N 4.587 124.498 119.914 -0.005 0.000 2.266 392 V HA 0.233 4.354 4.120 0.002 0.000 0.271 392 V C -1.797 174.311 176.094 0.024 0.000 1.032 392 V CA -1.753 60.564 62.300 0.028 0.000 0.806 392 V CB 0.837 32.688 31.823 0.047 0.000 1.052 392 V HN 0.577 nan 8.190 nan 0.000 0.449 393 P HA 0.204 nan 4.420 nan 0.000 0.274 393 P C -0.091 177.232 177.300 0.038 0.000 1.237 393 P CA -0.186 62.929 63.100 0.025 0.000 0.793 393 P CB 0.421 32.133 31.700 0.022 0.000 0.977 394 N N -2.209 116.513 118.700 0.036 0.000 2.705 394 N HA -0.155 4.586 4.740 0.002 0.000 0.255 394 N C -0.324 175.238 175.510 0.087 0.000 1.008 394 N CA 0.854 53.932 53.050 0.046 0.000 0.742 394 N CB -1.445 37.060 38.487 0.030 0.000 0.906 394 N HN 0.464 nan 8.380 nan 0.000 0.541 395 T N 0.159 114.770 114.554 0.095 0.000 2.918 395 T HA 0.570 4.921 4.350 0.002 0.000 0.286 395 T C -0.611 174.186 174.700 0.161 0.000 1.026 395 T CA -0.759 61.428 62.100 0.146 0.000 1.031 395 T CB 1.110 70.046 68.868 0.112 0.000 1.046 395 T HN 0.217 nan 8.240 nan 0.000 0.479 396 L N 5.097 126.457 121.223 0.228 0.000 2.281 396 L HA 0.575 4.916 4.340 0.002 0.000 0.285 396 L C -0.966 175.972 176.870 0.115 0.000 1.074 396 L CA 0.023 54.959 54.840 0.159 0.000 0.817 396 L CB 0.551 42.638 42.059 0.047 0.000 1.168 396 L HN 0.364 nan 8.230 nan 0.000 0.434 397 V N 5.544 125.525 119.914 0.112 0.000 2.357 397 V HA 0.476 4.597 4.120 0.002 0.000 0.284 397 V C -0.272 175.947 176.094 0.209 0.000 1.018 397 V CA -0.622 61.763 62.300 0.142 0.000 0.841 397 V CB 1.327 33.193 31.823 0.072 0.000 0.991 397 V HN 0.774 nan 8.190 nan 0.000 0.437 398 E N 5.164 125.434 120.200 0.118 0.000 2.238 398 E HA 0.795 5.146 4.350 0.002 0.000 0.267 398 E C -0.780 175.749 176.600 -0.118 0.000 0.887 398 E CA -0.809 55.634 56.400 0.071 0.000 0.769 398 E CB 2.451 32.210 29.700 0.099 0.000 1.187 398 E HN 0.734 nan 8.360 nan 0.000 0.416 399 M N 0.489 119.926 119.600 -0.271 0.000 2.593 399 M HA 0.786 5.267 4.480 0.002 0.000 0.290 399 M C -1.780 174.505 176.300 -0.025 0.000 1.244 399 M CA -0.711 54.292 55.300 -0.495 0.000 0.857 399 M CB 1.391 33.206 32.600 -1.308 0.000 1.738 399 M HN 0.578 nan 8.290 nan 0.000 0.461 400 W N 0.659 121.837 121.300 -0.203 0.000 3.296 400 W HA 0.815 5.476 4.660 0.002 0.000 0.314 400 W C -1.880 174.711 176.519 0.120 0.000 1.238 400 W CA -0.409 56.909 57.345 -0.046 0.000 1.193 400 W CB 0.773 30.222 29.460 -0.019 0.000 1.383 400 W HN 1.192 nan 8.180 nan 0.000 0.545 401 Q N 1.896 121.841 119.800 0.242 0.000 2.782 401 Q HA 0.798 5.139 4.340 0.002 0.000 0.308 401 Q C -1.299 174.680 176.000 -0.034 0.000 0.883 401 Q CA -1.148 54.724 55.803 0.115 0.000 0.755 401 Q CB 1.417 30.133 28.738 -0.036 0.000 1.454 401 Q HN 0.956 nan 8.270 nan 0.000 0.452 402 A N 0.931 123.402 122.820 -0.582 0.000 2.257 402 A HA 0.574 4.895 4.320 0.002 0.000 0.290 402 A C -0.148 177.292 177.584 -0.241 0.000 1.201 402 A CA 0.002 51.597 52.037 -0.737 0.000 0.863 402 A CB 0.019 18.373 19.000 -1.077 0.000 1.256 402 A HN 0.838 nan 8.150 nan 0.000 0.506 403 N N -1.116 117.441 118.700 -0.237 0.000 2.431 403 N HA 0.389 5.130 4.740 0.002 0.000 0.289 403 N C 0.865 176.163 175.510 -0.353 0.000 1.277 403 N CA 0.258 53.071 53.050 -0.395 0.000 0.972 403 N CB 0.053 38.380 38.487 -0.267 0.000 1.143 403 N HN 0.604 nan 8.380 nan 0.000 0.578 404 A N -1.512 121.085 122.820 -0.372 0.000 2.070 404 A HA 0.083 4.404 4.320 0.002 0.000 0.220 404 A C 1.690 179.193 177.584 -0.135 0.000 1.159 404 A CA 1.564 53.447 52.037 -0.256 0.000 0.656 404 A CB -1.335 17.519 19.000 -0.244 0.000 0.800 404 A HN 0.816 nan 8.150 nan 0.000 0.453 405 G N -2.450 106.300 108.800 -0.084 0.000 3.233 405 G HA2 0.403 4.364 3.960 0.002 0.000 0.234 405 G HA3 0.403 4.364 3.960 0.002 0.000 0.234 405 G C 1.010 176.007 174.900 0.160 0.000 1.137 405 G CA 0.417 45.534 45.100 0.028 0.000 0.763 405 G HN 1.542 nan 8.290 nan 0.000 0.549 406 G N -0.209 108.631 108.800 0.067 0.000 2.143 406 G HA2 -0.259 3.702 3.960 0.002 0.000 0.249 406 G HA3 -0.259 3.702 3.960 0.002 0.000 0.249 406 G C 0.372 175.289 174.900 0.028 0.000 0.981 406 G CA 0.250 45.420 45.100 0.116 0.000 0.665 406 G HN 0.692 nan 8.290 nan 0.000 0.528 407 R N -0.075 120.425 120.500 -0.000 0.000 2.312 407 R HA 0.675 5.016 4.340 0.002 0.000 0.311 407 R C -0.595 175.653 176.300 -0.086 0.000 1.004 407 R CA -0.953 55.166 56.100 0.031 0.000 0.902 407 R CB 0.179 30.504 30.300 0.042 0.000 1.073 407 R HN 0.155 nan 8.270 nan 0.000 0.457 408 Y N 2.296 122.578 120.300 -0.030 0.000 2.334 408 Y HA 0.372 4.923 4.550 0.001 0.000 0.328 408 Y C 0.787 176.709 175.900 0.036 0.000 1.130 408 Y CA -0.509 57.590 58.100 -0.001 0.000 1.163 408 Y CB 1.441 39.874 38.460 -0.044 0.000 1.207 408 Y HN 0.425 nan 8.280 nan 0.000 0.471 409 R N 3.714 124.338 120.500 0.206 0.000 3.701 409 R HA 0.109 4.450 4.340 0.002 0.000 0.210 409 R C -1.305 175.077 176.300 0.138 0.000 1.598 409 R CA 0.144 56.301 56.100 0.095 0.000 1.427 409 R CB -0.602 29.671 30.300 -0.046 0.000 1.339 409 R HN 0.638 nan 8.270 nan 0.000 0.720 410 H N 2.679 121.777 119.070 0.046 0.000 3.026 410 H HA 0.083 4.640 4.556 0.002 0.000 0.352 410 H C 0.175 175.509 175.328 0.010 0.000 1.090 410 H CA -0.801 55.251 56.048 0.006 0.000 1.268 410 H CB 1.461 31.203 29.762 -0.033 0.000 1.816 410 H HN 0.322 nan 8.280 nan 0.000 0.518 411 K N 3.300 123.840 120.400 0.233 0.000 2.089 411 K HA -0.187 4.134 4.320 0.002 0.000 0.210 411 K C 0.486 177.215 176.600 0.216 0.000 1.048 411 K CA 1.828 58.221 56.287 0.177 0.000 0.926 411 K CB -0.391 32.154 32.500 0.074 0.000 0.714 411 K HN 0.547 nan 8.250 nan 0.000 0.448 412 N N 1.357 120.266 118.700 0.349 0.000 2.515 412 N HA -0.063 4.678 4.740 0.002 0.000 0.191 412 N C -0.433 175.081 175.510 0.007 0.000 1.182 412 N CA 0.021 53.118 53.050 0.077 0.000 0.879 412 N CB 0.040 38.516 38.487 -0.018 0.000 0.984 412 N HN 0.213 nan 8.380 nan 0.000 0.453 413 D N 0.542 120.978 120.400 0.060 0.000 2.412 413 D HA 0.172 4.813 4.640 0.002 0.000 0.224 413 D C 0.246 176.607 176.300 0.102 0.000 1.093 413 D CA -0.478 53.564 54.000 0.069 0.000 0.850 413 D CB 0.585 41.445 40.800 0.100 0.000 1.046 413 D HN -0.174 nan 8.370 nan 0.000 0.507 414 R N 2.621 123.185 120.500 0.106 0.000 2.427 414 R HA 0.093 4.434 4.340 0.002 0.000 0.262 414 R C -0.289 176.102 176.300 0.153 0.000 0.943 414 R CA -0.597 55.566 56.100 0.105 0.000 1.081 414 R CB -1.208 29.140 30.300 0.080 0.000 1.166 414 R HN 0.448 nan 8.270 nan 0.000 0.534 415 Y N 2.419 122.746 120.300 0.044 0.000 2.610 415 Y HA -0.080 4.471 4.550 0.002 0.000 0.332 415 Y C 1.701 177.629 175.900 0.046 0.000 1.201 415 Y CA -0.531 57.600 58.100 0.051 0.000 1.465 415 Y CB 0.767 39.270 38.460 0.072 0.000 1.283 415 Y HN 0.085 nan 8.280 nan 0.000 0.563 416 L N 3.617 124.609 121.223 -0.385 0.000 2.353 416 L HA 0.147 4.488 4.340 0.002 0.000 0.220 416 L C 0.755 177.336 176.870 -0.483 0.000 1.133 416 L CA 0.985 55.606 54.840 -0.364 0.000 0.798 416 L CB -1.160 40.787 42.059 -0.188 0.000 0.922 416 L HN 0.664 nan 8.230 nan 0.000 0.445 417 A N 2.291 124.580 122.820 -0.885 0.000 2.462 417 A HA 0.487 4.808 4.320 0.002 0.000 0.243 417 A C -2.139 175.322 177.584 -0.204 0.000 1.076 417 A CA -1.047 50.726 52.037 -0.440 0.000 0.773 417 A CB -0.482 18.313 19.000 -0.342 0.000 1.010 417 A HN 0.287 nan 8.150 nan 0.000 0.493 418 P HA 0.335 nan 4.420 nan 0.000 0.276 418 P C -0.453 176.823 177.300 -0.040 0.000 1.244 418 P CA -0.350 62.712 63.100 -0.064 0.000 0.801 418 P CB 0.656 32.326 31.700 -0.050 0.000 1.006 419 L N 1.135 122.347 121.223 -0.018 0.000 2.453 419 L HA 0.214 4.555 4.340 0.002 0.000 0.261 419 L C 0.993 177.857 176.870 -0.009 0.000 1.179 419 L CA 0.052 54.887 54.840 -0.009 0.000 0.813 419 L CB 0.100 42.161 42.059 0.003 0.000 1.110 419 L HN 0.374 nan 8.230 nan 0.000 0.466 420 D N 2.989 123.385 120.400 -0.007 0.000 2.349 420 D HA 0.190 4.831 4.640 0.002 0.000 0.232 420 D C -1.636 174.687 176.300 0.039 0.000 1.071 420 D CA -2.069 51.938 54.000 0.011 0.000 0.832 420 D CB 1.769 42.565 40.800 -0.007 0.000 1.086 420 D HN 0.195 nan 8.370 nan 0.000 0.504 421 P HA -0.099 nan 4.420 nan 0.000 0.221 421 P C -0.034 177.428 177.300 0.270 0.000 1.145 421 P CA 0.832 64.026 63.100 0.157 0.000 0.795 421 P CB 0.315 32.086 31.700 0.118 0.000 0.775 422 N N -1.684 117.146 118.700 0.217 0.000 2.273 422 N HA 0.192 4.933 4.740 0.002 0.000 0.231 422 N C -0.713 174.989 175.510 0.321 0.000 1.134 422 N CA -0.299 52.929 53.050 0.297 0.000 0.856 422 N CB 0.002 38.600 38.487 0.184 0.000 1.068 422 N HN 0.067 nan 8.380 nan 0.000 0.510 423 F N -0.757 119.122 119.950 -0.119 0.000 2.557 423 F HA 0.547 5.075 4.527 0.002 0.000 0.316 423 F C 0.809 176.140 175.800 -0.781 0.000 1.141 423 F CA -0.914 56.922 58.000 -0.272 0.000 0.922 423 F CB 1.450 40.346 39.000 -0.174 0.000 1.194 423 F HN -0.088 nan 8.300 nan 0.000 0.443 424 G N 1.743 109.829 108.800 -1.191 0.000 2.556 424 G HA2 0.368 4.329 3.960 0.002 0.000 0.209 424 G HA3 0.368 4.329 3.960 0.002 0.000 0.209 424 G C 0.965 175.395 174.900 -0.783 0.000 1.159 424 G CA 0.257 44.780 45.100 -0.962 0.000 0.828 424 G HN 1.775 nan 8.290 nan 0.000 0.553 425 G N -1.180 106.939 108.800 -1.134 0.000 2.140 425 G HA2 -0.049 3.912 3.960 0.002 0.000 0.211 425 G HA3 -0.049 3.912 3.960 0.002 0.000 0.211 425 G C -0.201 174.598 174.900 -0.170 0.000 1.013 425 G CA 0.040 44.773 45.100 -0.611 0.000 0.705 425 G HN 1.078 nan 8.290 nan 0.000 0.508 426 V N -0.631 119.182 119.914 -0.169 0.000 2.656 426 V HA 0.976 5.097 4.120 0.002 0.000 0.307 426 V C 0.580 176.655 176.094 -0.031 0.000 1.051 426 V CA -0.088 62.190 62.300 -0.037 0.000 0.893 426 V CB 1.876 33.696 31.823 -0.006 0.000 0.999 426 V HN 1.214 nan 8.190 nan 0.000 0.426 427 G N 3.205 111.985 108.800 -0.034 0.000 2.690 427 G HA2 0.868 4.829 3.960 0.002 0.000 0.291 427 G HA3 0.868 4.829 3.960 0.002 0.000 0.291 427 G C -1.379 173.626 174.900 0.175 0.000 1.403 427 G CA -0.987 44.159 45.100 0.075 0.000 0.864 427 G HN 0.973 nan 8.290 nan 0.000 0.480 428 R N -1.703 119.074 120.500 0.462 0.000 2.629 428 R HA 0.740 5.081 4.340 0.002 0.000 0.266 428 R C -1.671 174.849 176.300 0.367 0.000 1.051 428 R CA -0.840 55.526 56.100 0.442 0.000 0.895 428 R CB 1.371 31.855 30.300 0.307 0.000 1.246 428 R HN 0.997 nan 8.270 nan 0.000 0.459 429 C N 3.091 122.478 119.300 0.145 0.000 2.891 429 C HA 0.599 5.060 4.460 0.002 0.000 0.342 429 C C -1.398 173.452 174.990 -0.233 0.000 1.126 429 C CA -0.736 58.147 59.018 -0.225 0.000 1.322 429 C CB 1.550 29.032 27.740 -0.429 0.000 1.763 429 C HN 0.931 nan 8.230 nan 0.000 0.491 430 L N 5.238 126.181 121.223 -0.467 0.000 2.292 430 L HA 0.625 4.966 4.340 0.002 0.000 0.284 430 L C 1.064 177.860 176.870 -0.122 0.000 1.065 430 L CA 0.659 55.354 54.840 -0.241 0.000 0.806 430 L CB 1.825 43.682 42.059 -0.336 0.000 1.175 430 L HN 0.939 nan 8.230 nan 0.000 0.431 431 T N 0.262 114.811 114.554 -0.008 0.000 2.900 431 T HA 0.262 4.613 4.350 0.002 0.000 0.307 431 T C 0.048 174.758 174.700 0.017 0.000 1.065 431 T CA -0.608 61.515 62.100 0.040 0.000 1.105 431 T CB 0.470 69.382 68.868 0.075 0.000 0.979 431 T HN 0.683 nan 8.240 nan 0.000 0.544 432 D N 1.071 121.498 120.400 0.045 0.000 2.440 432 D HA 0.189 4.830 4.640 0.002 0.000 0.269 432 D C 1.323 177.651 176.300 0.047 0.000 1.249 432 D CA -0.680 53.347 54.000 0.044 0.000 1.055 432 D CB -0.205 40.636 40.800 0.069 0.000 1.104 432 D HN 0.412 nan 8.370 nan 0.000 0.561 433 S N -1.207 114.523 115.700 0.050 0.000 2.419 433 S HA -0.128 4.343 4.470 0.002 0.000 0.233 433 S C 0.910 175.538 174.600 0.046 0.000 1.016 433 S CA 0.991 59.216 58.200 0.042 0.000 0.974 433 S CB -0.244 62.980 63.200 0.039 0.000 0.786 433 S HN 0.505 nan 8.310 nan 0.000 0.492 434 D N 0.227 120.678 120.400 0.085 0.000 2.340 434 D HA 0.248 4.889 4.640 0.002 0.000 0.217 434 D C 1.260 177.473 176.300 -0.146 0.000 1.081 434 D CA 0.478 54.517 54.000 0.066 0.000 0.842 434 D CB 0.468 41.437 40.800 0.281 0.000 0.934 434 D HN 0.494 nan 8.370 nan 0.000 0.511 435 G N 0.982 109.718 108.800 -0.107 0.000 2.143 435 G HA2 -0.290 3.671 3.960 0.002 0.000 0.249 435 G HA3 -0.290 3.671 3.960 0.002 0.000 0.249 435 G C -0.063 174.686 174.900 -0.251 0.000 0.981 435 G CA -0.157 44.836 45.100 -0.178 0.000 0.665 435 G HN 0.282 nan 8.290 nan 0.000 0.528 436 Y N 0.071 120.394 120.300 0.038 0.000 2.299 436 Y HA 0.601 5.151 4.550 0.001 0.000 0.326 436 Y C 0.650 176.577 175.900 0.046 0.000 1.164 436 Y CA -0.306 57.797 58.100 0.004 0.000 1.234 436 Y CB 0.730 39.155 38.460 -0.057 0.000 1.219 436 Y HN 0.444 nan 8.280 nan 0.000 0.497 437 Y N -0.843 119.545 120.300 0.145 0.000 2.609 437 Y HA 0.831 5.382 4.550 0.001 0.000 0.342 437 Y C -0.885 175.002 175.900 -0.022 0.000 1.058 437 Y CA -1.488 56.599 58.100 -0.021 0.000 1.055 437 Y CB 1.825 40.268 38.460 -0.029 0.000 1.292 437 Y HN 0.499 nan 8.280 nan 0.000 0.476 438 S N 1.455 117.107 115.700 -0.079 0.000 2.537 438 S HA 0.804 5.275 4.470 0.002 0.000 0.271 438 S C -2.104 172.404 174.600 -0.155 0.000 1.148 438 S CA -0.670 57.492 58.200 -0.063 0.000 0.868 438 S CB 0.982 64.171 63.200 -0.017 0.000 1.115 438 S HN 0.652 nan 8.310 nan 0.000 0.461 439 F N 1.245 121.394 119.950 0.330 0.000 2.599 439 F HA 0.714 5.242 4.527 0.001 0.000 0.311 439 F C 0.203 176.104 175.800 0.170 0.000 1.076 439 F CA -0.726 57.428 58.000 0.257 0.000 0.937 439 F CB 2.150 41.297 39.000 0.246 0.000 1.282 439 F HN 0.754 nan 8.300 nan 0.000 0.460 440 R N 1.384 122.066 120.500 0.302 0.000 2.513 440 R HA 0.749 5.090 4.340 0.002 0.000 0.301 440 R C -1.257 175.149 176.300 0.177 0.000 0.968 440 R CA 0.021 56.230 56.100 0.182 0.000 0.872 440 R CB 2.096 32.447 30.300 0.085 0.000 1.177 440 R HN 0.908 nan 8.270 nan 0.000 0.444 441 T N 2.961 117.621 114.554 0.177 0.000 2.630 441 T HA 0.483 4.834 4.350 0.002 0.000 0.300 441 T C -1.339 173.425 174.700 0.106 0.000 1.261 441 T CA -0.586 61.626 62.100 0.187 0.000 1.060 441 T CB 0.747 69.737 68.868 0.203 0.000 1.670 441 T HN 0.581 nan 8.240 nan 0.000 0.473 442 I N -0.068 120.522 120.570 0.034 0.000 2.603 442 I HA 0.711 4.882 4.170 0.002 0.000 0.300 442 I C -0.274 175.741 176.117 -0.169 0.000 1.017 442 I CA -1.035 60.191 61.300 -0.122 0.000 1.098 442 I CB 1.567 39.400 38.000 -0.279 0.000 1.279 442 I HN 0.539 nan 8.210 nan 0.000 0.437 443 K N 5.822 126.093 120.400 -0.215 0.000 2.416 443 K HA 0.319 4.640 4.320 0.002 0.000 0.283 443 K C -2.263 174.124 176.600 -0.355 0.000 1.037 443 K CA -1.355 54.710 56.287 -0.370 0.000 0.995 443 K CB 0.476 32.672 32.500 -0.508 0.000 0.938 443 K HN 0.486 nan 8.250 nan 0.000 0.475 444 P HA 0.105 nan 4.420 nan 0.000 0.274 444 P C -0.356 176.810 177.300 -0.223 0.000 1.231 444 P CA -0.402 62.537 63.100 -0.268 0.000 0.790 444 P CB 1.149 32.713 31.700 -0.227 0.000 0.951 445 G N 2.018 110.734 108.800 -0.141 0.000 2.477 445 G HA2 0.547 4.508 3.960 0.002 0.000 0.304 445 G HA3 0.547 4.508 3.960 0.002 0.000 0.304 445 G C -2.637 172.317 174.900 0.091 0.000 1.175 445 G CA -1.574 43.505 45.100 -0.035 0.000 0.907 445 G HN 0.315 nan 8.290 nan 0.000 0.509 446 P HA 0.300 nan 4.420 nan 0.000 0.272 446 P C -1.270 176.249 177.300 0.364 0.000 1.240 446 P CA -0.041 63.177 63.100 0.196 0.000 0.791 446 P CB 0.426 32.223 31.700 0.160 0.000 0.978 447 Y N -2.656 117.801 120.300 0.261 0.000 2.519 447 Y HA 0.624 5.175 4.550 0.002 0.000 0.336 447 Y C -3.167 172.661 175.900 -0.120 0.000 1.089 447 Y CA -3.203 54.910 58.100 0.022 0.000 1.025 447 Y CB 0.786 39.179 38.460 -0.111 0.000 1.318 447 Y HN 0.179 nan 8.280 nan 0.000 0.452 448 P HA 0.175 nan 4.420 nan 0.000 0.278 448 P C -1.077 176.100 177.300 -0.204 0.000 1.238 448 P CA 0.273 62.777 63.100 -0.993 0.000 0.794 448 P CB 1.118 31.864 31.700 -1.591 0.000 0.955 449 W N 1.970 123.024 121.300 -0.410 0.000 3.167 449 W HA 0.423 5.084 4.660 0.001 0.000 0.324 449 W C -1.027 175.404 176.519 -0.148 0.000 1.230 449 W CA -1.309 55.941 57.345 -0.157 0.000 1.184 449 W CB 0.550 29.990 29.460 -0.034 0.000 1.414 449 W HN 0.234 nan 8.180 nan 0.000 0.551 450 R N 2.937 123.355 120.500 -0.138 0.000 2.893 450 R HA 0.093 4.434 4.340 0.002 0.000 0.243 450 R C -0.046 175.977 176.300 -0.460 0.000 1.481 450 R CA 0.120 56.054 56.100 -0.277 0.000 1.250 450 R CB -0.011 30.221 30.300 -0.113 0.000 1.213 450 R HN 0.497 nan 8.270 nan 0.000 0.609 451 N N 1.016 119.227 118.700 -0.815 0.000 2.690 451 N HA 0.134 4.875 4.740 0.002 0.000 0.187 451 N C 0.636 175.889 175.510 -0.428 0.000 1.295 451 N CA 0.365 52.944 53.050 -0.784 0.000 1.100 451 N CB 0.121 37.672 38.487 -1.560 0.000 1.336 451 N HN 0.356 nan 8.380 nan 0.000 0.458 452 G N -0.399 108.157 108.800 -0.407 0.000 2.588 452 G HA2 0.303 4.264 3.960 0.002 0.000 0.281 452 G HA3 0.303 4.264 3.960 0.002 0.000 0.281 452 G C -1.781 172.982 174.900 -0.228 0.000 1.236 452 G CA -0.706 44.260 45.100 -0.223 0.000 0.969 452 G HN 0.339 nan 8.290 nan 0.000 0.504 453 P HA -0.019 nan 4.420 nan 0.000 0.223 453 P C 0.554 177.794 177.300 -0.100 0.000 1.151 453 P CA 1.020 64.054 63.100 -0.110 0.000 0.787 453 P CB 0.356 32.021 31.700 -0.058 0.000 0.788 454 N N -0.309 118.344 118.700 -0.078 0.000 2.646 454 N HA 0.086 4.827 4.740 0.002 0.000 0.303 454 N C -1.355 174.183 175.510 0.046 0.000 1.921 454 N CA -0.191 52.870 53.050 0.019 0.000 0.872 454 N CB -0.217 38.346 38.487 0.127 0.000 1.327 454 N HN -0.256 nan 8.380 nan 0.000 0.492 455 D N 0.114 120.400 120.400 -0.190 0.000 2.175 455 D HA 0.377 5.018 4.640 0.002 0.000 0.248 455 D C -0.677 175.545 176.300 -0.131 0.000 1.047 455 D CA 0.254 54.176 54.000 -0.131 0.000 0.883 455 D CB 0.724 41.261 40.800 -0.439 0.000 1.180 455 D HN 0.202 nan 8.370 nan 0.000 0.438 456 W N 1.753 123.129 121.300 0.127 0.000 2.900 456 W HA 0.311 4.972 4.660 0.002 0.000 0.336 456 W C 0.035 176.566 176.519 0.020 0.000 1.064 456 W CA -0.897 56.506 57.345 0.097 0.000 1.237 456 W CB 1.080 30.539 29.460 -0.002 0.000 1.391 456 W HN -0.103 nan 8.180 nan 0.000 0.468 457 R N 2.921 123.394 120.500 -0.045 0.000 2.491 457 R HA 0.269 4.610 4.340 0.002 0.000 0.283 457 R C -2.230 174.035 176.300 -0.058 0.000 1.072 457 R CA -2.192 53.730 56.100 -0.297 0.000 1.048 457 R CB -0.244 29.584 30.300 -0.787 0.000 0.983 457 R HN 0.107 nan 8.270 nan 0.000 0.450 458 P HA 0.024 nan 4.420 nan 0.000 0.270 458 P C -0.587 176.877 177.300 0.272 0.000 1.223 458 P CA -0.243 62.910 63.100 0.088 0.000 0.785 458 P CB 0.466 32.167 31.700 0.002 0.000 0.923 459 A N 2.623 125.578 122.820 0.224 0.000 2.540 459 A HA 0.336 4.657 4.320 0.002 0.000 0.239 459 A C 0.382 178.211 177.584 0.409 0.000 1.061 459 A CA 0.566 52.727 52.037 0.206 0.000 0.758 459 A CB -0.729 18.287 19.000 0.027 0.000 0.991 459 A HN 0.809 nan 8.150 nan 0.000 0.502 460 H N -0.384 118.792 119.070 0.178 0.000 3.014 460 H HA 0.639 5.196 4.556 0.002 0.000 0.337 460 H C -1.947 173.285 175.328 -0.161 0.000 1.320 460 H CA -1.188 54.809 56.048 -0.085 0.000 1.128 460 H CB 0.899 30.471 29.762 -0.317 0.000 1.862 460 H HN 0.458 nan 8.280 nan 0.000 0.536 461 I N 2.352 122.713 120.570 -0.350 0.000 2.466 461 I HA 0.185 4.356 4.170 0.002 0.000 0.289 461 I C -0.133 175.733 176.117 -0.419 0.000 1.026 461 I CA -0.674 60.434 61.300 -0.320 0.000 1.078 461 I CB 1.798 39.714 38.000 -0.140 0.000 1.249 461 I HN 0.450 nan 8.210 nan 0.000 0.429 462 H N 5.756 124.490 119.070 -0.560 0.000 2.610 462 H HA 0.354 4.911 4.556 0.002 0.000 0.336 462 H C -1.151 173.727 175.328 -0.750 0.000 1.087 462 H CA 0.339 55.862 56.048 -0.873 0.000 1.405 462 H CB 1.263 29.736 29.762 -2.148 0.000 1.460 462 H HN 0.289 nan 8.280 nan 0.000 0.538 463 F N -0.011 119.676 119.950 -0.438 0.000 2.551 463 F HA 0.452 4.980 4.527 0.003 0.000 0.316 463 F C 0.546 176.365 175.800 0.032 0.000 1.089 463 F CA -0.600 57.303 58.000 -0.161 0.000 0.915 463 F CB 2.436 41.401 39.000 -0.058 0.000 1.186 463 F HN 0.551 nan 8.300 nan 0.000 0.456 464 G N 3.083 112.052 108.800 0.283 0.000 2.643 464 G HA2 0.710 4.671 3.960 0.002 0.000 0.305 464 G HA3 0.710 4.671 3.960 0.002 0.000 0.305 464 G C -1.861 173.166 174.900 0.211 0.000 1.387 464 G CA -0.530 44.734 45.100 0.273 0.000 0.982 464 G HN 0.399 nan 8.290 nan 0.000 0.501 465 I N 1.400 122.078 120.570 0.181 0.000 2.533 465 I HA 0.289 4.460 4.170 0.002 0.000 0.290 465 I C 1.212 177.405 176.117 0.127 0.000 1.056 465 I CA -0.666 60.723 61.300 0.147 0.000 1.057 465 I CB 2.240 40.320 38.000 0.133 0.000 1.240 465 I HN 0.563 nan 8.210 nan 0.000 0.423 466 S N 3.942 119.730 115.700 0.146 0.000 2.336 466 S HA 0.388 4.859 4.470 0.002 0.000 0.216 466 S C 1.155 175.817 174.600 0.104 0.000 1.032 466 S CA 0.530 58.832 58.200 0.170 0.000 0.973 466 S CB -0.745 62.653 63.200 0.330 0.000 0.888 466 S HN 1.550 nan 8.310 nan 0.000 0.455 467 G N 1.828 110.690 108.800 0.104 0.000 2.782 467 G HA2 -0.136 3.825 3.960 0.002 0.000 0.228 467 G HA3 -0.136 3.825 3.960 0.002 0.000 0.228 467 G C -1.969 172.958 174.900 0.045 0.000 1.372 467 G CA -0.230 44.906 45.100 0.060 0.000 0.862 467 G HN 0.389 nan 8.290 nan 0.000 0.547 468 P HA 0.107 nan 4.420 nan 0.000 0.223 468 P C 0.863 178.163 177.300 -0.000 0.000 1.151 468 P CA 1.949 65.088 63.100 0.065 0.000 0.787 468 P CB 0.029 31.849 31.700 0.200 0.000 0.788 469 S N -1.382 114.228 115.700 -0.150 0.000 2.671 469 S HA 0.376 4.847 4.470 0.002 0.000 0.277 469 S C 1.028 175.527 174.600 -0.170 0.000 1.165 469 S CA -0.743 57.355 58.200 -0.171 0.000 0.822 469 S CB 0.397 63.418 63.200 -0.298 0.000 1.150 469 S HN 0.010 nan 8.310 nan 0.000 0.479 470 I N -1.331 119.172 120.570 -0.112 0.000 2.614 470 I HA 0.130 4.301 4.170 0.002 0.000 0.258 470 I C 2.100 178.146 176.117 -0.118 0.000 1.189 470 I CA 1.314 62.570 61.300 -0.073 0.000 1.462 470 I CB -0.726 37.255 38.000 -0.031 0.000 1.092 470 I HN 0.671 nan 8.210 nan 0.000 0.442 471 A N 1.979 124.670 122.820 -0.215 0.000 1.969 471 A HA -0.163 4.158 4.320 0.002 0.000 0.218 471 A C 2.436 179.852 177.584 -0.280 0.000 1.169 471 A CA 2.285 54.170 52.037 -0.253 0.000 0.635 471 A CB -1.142 17.673 19.000 -0.308 0.000 0.810 471 A HN 0.668 nan 8.150 nan 0.000 0.445 472 T N -2.742 111.597 114.554 -0.359 0.000 3.057 472 T HA 0.125 4.476 4.350 0.002 0.000 0.254 472 T C 0.880 175.533 174.700 -0.077 0.000 1.094 472 T CA 0.522 62.486 62.100 -0.227 0.000 1.088 472 T CB -0.324 68.378 68.868 -0.276 0.000 0.934 472 T HN 0.285 nan 8.240 nan 0.000 0.497 473 K N 1.715 122.083 120.400 -0.053 0.000 2.511 473 K HA 0.293 4.614 4.320 0.002 0.000 0.280 473 K C -0.773 175.848 176.600 0.036 0.000 1.008 473 K CA -0.274 56.023 56.287 0.017 0.000 1.050 473 K CB -0.091 32.423 32.500 0.025 0.000 0.889 473 K HN 0.385 nan 8.250 nan 0.000 0.484 474 L N 5.074 126.343 121.223 0.077 0.000 2.466 474 L HA 0.598 4.939 4.340 0.002 0.000 0.258 474 L C -1.609 175.347 176.870 0.143 0.000 0.973 474 L CA -0.551 54.349 54.840 0.100 0.000 0.826 474 L CB 1.738 43.864 42.059 0.112 0.000 1.372 474 L HN 0.777 nan 8.230 nan 0.000 0.409 475 I N 3.200 123.861 120.570 0.152 0.000 2.466 475 I HA 0.604 4.775 4.170 0.002 0.000 0.289 475 I C -0.362 175.853 176.117 0.163 0.000 1.026 475 I CA -0.158 61.259 61.300 0.194 0.000 1.078 475 I CB 2.139 40.280 38.000 0.236 0.000 1.249 475 I HN 0.698 nan 8.210 nan 0.000 0.429 476 T N 4.582 119.226 114.554 0.150 0.000 2.647 476 T HA 0.510 4.861 4.350 0.002 0.000 0.295 476 T C -1.722 172.953 174.700 -0.041 0.000 1.126 476 T CA -0.433 61.714 62.100 0.079 0.000 1.040 476 T CB 1.984 70.916 68.868 0.106 0.000 1.472 476 T HN 0.588 nan 8.240 nan 0.000 0.500 477 Q N 0.971 120.649 119.800 -0.204 0.000 2.359 477 Q HA 0.573 4.914 4.340 0.002 0.000 0.274 477 Q C -1.438 174.067 176.000 -0.825 0.000 1.074 477 Q CA -0.688 54.796 55.803 -0.531 0.000 0.810 477 Q CB 3.032 31.359 28.738 -0.684 0.000 1.342 477 Q HN 0.621 nan 8.270 nan 0.000 0.427 478 L N 2.058 122.681 121.223 -0.999 0.000 2.325 478 L HA 0.563 4.904 4.340 0.002 0.000 0.279 478 L C -1.608 174.516 176.870 -1.242 0.000 1.054 478 L CA -0.446 53.616 54.840 -1.297 0.000 0.804 478 L CB 0.599 41.765 42.059 -1.489 0.000 1.200 478 L HN 0.599 nan 8.230 nan 0.000 0.436 479 Y N 2.899 122.845 120.300 -0.590 0.000 2.598 479 Y HA 0.547 5.098 4.550 0.002 0.000 0.340 479 Y C -0.703 174.829 175.900 -0.614 0.000 1.038 479 Y CA -0.734 57.109 58.100 -0.428 0.000 1.100 479 Y CB 1.505 39.846 38.460 -0.198 0.000 1.281 479 Y HN 0.338 nan 8.280 nan 0.000 0.488 480 F N 0.057 120.002 119.950 -0.009 0.000 2.443 480 F HA 0.295 4.823 4.527 0.001 0.000 0.335 480 F C 0.430 176.254 175.800 0.040 0.000 1.104 480 F CA -1.339 56.603 58.000 -0.095 0.000 1.013 480 F CB 1.107 39.946 39.000 -0.269 0.000 1.136 480 F HN 0.418 nan 8.300 nan 0.000 0.470 481 E N 1.638 121.997 120.200 0.264 0.000 2.820 481 E HA 0.174 4.525 4.350 0.002 0.000 0.251 481 E C 1.177 177.884 176.600 0.179 0.000 0.944 481 E CA 1.251 57.783 56.400 0.219 0.000 0.955 481 E CB 0.020 29.879 29.700 0.266 0.000 0.904 481 E HN 0.944 nan 8.360 nan 0.000 0.513 482 G N 4.104 112.971 108.800 0.111 0.000 2.179 482 G HA2 -0.296 3.665 3.960 0.002 0.000 0.260 482 G HA3 -0.296 3.665 3.960 0.002 0.000 0.260 482 G C 0.071 175.004 174.900 0.054 0.000 0.977 482 G CA 0.151 45.295 45.100 0.074 0.000 0.641 482 G HN 0.716 nan 8.290 nan 0.000 0.533 483 D N 1.454 121.896 120.400 0.069 0.000 2.412 483 D HA 0.267 4.908 4.640 0.002 0.000 0.257 483 D C -0.048 176.251 176.300 -0.001 0.000 1.217 483 D CA -1.158 52.866 54.000 0.040 0.000 0.897 483 D CB 1.232 42.080 40.800 0.080 0.000 1.132 483 D HN 0.220 nan 8.370 nan 0.000 0.493 484 P HA -0.068 nan 4.420 nan 0.000 0.226 484 P C 1.633 178.905 177.300 -0.047 0.000 1.153 484 P CA 0.519 63.599 63.100 -0.034 0.000 0.777 484 P CB 0.285 31.963 31.700 -0.038 0.000 0.794 485 L N -1.180 120.014 121.223 -0.047 0.000 2.291 485 L HA -0.063 4.278 4.340 0.002 0.000 0.214 485 L C 2.508 179.325 176.870 -0.088 0.000 1.120 485 L CA 0.616 55.427 54.840 -0.049 0.000 0.799 485 L CB -0.720 41.324 42.059 -0.024 0.000 0.925 485 L HN -0.121 nan 8.230 nan 0.000 0.446 486 I N 0.712 121.209 120.570 -0.121 0.000 2.087 486 I HA -0.254 3.917 4.170 0.002 0.000 0.240 486 I C -0.351 175.650 176.117 -0.194 0.000 1.054 486 I CA 1.674 62.841 61.300 -0.221 0.000 1.311 486 I CB -1.539 36.328 38.000 -0.221 0.000 1.024 486 I HN 0.246 nan 8.210 nan 0.000 0.402 487 P HA -0.086 nan 4.420 nan 0.000 0.230 487 P C 1.322 178.575 177.300 -0.077 0.000 1.158 487 P CA 1.402 64.443 63.100 -0.098 0.000 0.769 487 P CB -0.070 31.590 31.700 -0.068 0.000 0.807 488 M N -2.511 117.048 119.600 -0.067 0.000 2.382 488 M HA 0.097 4.578 4.480 0.002 0.000 0.247 488 M C 0.649 176.937 176.300 -0.020 0.000 1.104 488 M CA -0.084 55.197 55.300 -0.031 0.000 1.030 488 M CB -0.022 32.574 32.600 -0.007 0.000 1.424 488 M HN -0.130 nan 8.290 nan 0.000 0.486 489 C N 3.378 122.638 119.300 -0.066 0.000 2.482 489 C HA 0.223 4.684 4.460 0.002 0.000 0.378 489 C C -1.087 173.871 174.990 -0.053 0.000 1.284 489 C CA -1.460 57.525 59.018 -0.054 0.000 1.826 489 C CB 0.413 28.047 27.740 -0.178 0.000 2.473 489 C HN 0.254 nan 8.230 nan 0.000 0.562 490 P HA -0.059 nan 4.420 nan 0.000 0.220 490 P C 1.368 178.641 177.300 -0.045 0.000 1.148 490 P CA 1.410 64.538 63.100 0.046 0.000 0.803 490 P CB 0.067 31.860 31.700 0.155 0.000 0.782 491 I N -1.237 119.226 120.570 -0.178 0.000 2.163 491 I HA -0.187 3.984 4.170 0.002 0.000 0.240 491 I C 2.208 178.200 176.117 -0.207 0.000 1.081 491 I CA 1.191 62.277 61.300 -0.357 0.000 1.353 491 I CB -0.823 36.817 38.000 -0.601 0.000 1.054 491 I HN -0.198 nan 8.210 nan 0.000 0.407 492 V N 1.054 120.826 119.914 -0.235 0.000 2.282 492 V HA -0.334 3.787 4.120 0.002 0.000 0.249 492 V C 2.266 178.269 176.094 -0.153 0.000 1.057 492 V CA 1.936 64.091 62.300 -0.241 0.000 1.032 492 V CB -0.777 30.801 31.823 -0.408 0.000 0.645 492 V HN 0.394 nan 8.190 nan 0.000 0.447 493 K N 0.817 121.144 120.400 -0.121 0.000 2.519 493 K HA -0.125 4.196 4.320 0.002 0.000 0.196 493 K C 2.198 178.774 176.600 -0.040 0.000 1.041 493 K CA 1.315 57.557 56.287 -0.075 0.000 0.954 493 K CB -0.294 32.176 32.500 -0.050 0.000 0.774 493 K HN 0.710 nan 8.250 nan 0.000 0.480 494 S N 0.758 116.442 115.700 -0.026 0.000 2.442 494 S HA -0.086 4.385 4.470 0.002 0.000 0.236 494 S C 0.926 175.518 174.600 -0.012 0.000 1.007 494 S CA 0.477 58.691 58.200 0.022 0.000 0.965 494 S CB -0.389 62.853 63.200 0.070 0.000 0.773 494 S HN 0.162 nan 8.310 nan 0.000 0.504 495 I N 2.062 122.595 120.570 -0.063 0.000 2.322 495 I HA 0.280 4.451 4.170 0.002 0.000 0.292 495 I C 1.431 177.473 176.117 -0.125 0.000 1.060 495 I CA -0.287 60.941 61.300 -0.120 0.000 1.309 495 I CB 1.091 38.982 38.000 -0.182 0.000 1.415 495 I HN 0.224 nan 8.210 nan 0.000 0.492 496 A N 5.377 128.132 122.820 -0.108 0.000 1.968 496 A HA -0.139 4.182 4.320 0.002 0.000 0.217 496 A C 1.110 178.628 177.584 -0.109 0.000 1.169 496 A CA 0.901 52.888 52.037 -0.083 0.000 0.638 496 A CB -0.392 18.584 19.000 -0.040 0.000 0.812 496 A HN 0.804 nan 8.150 nan 0.000 0.446 497 N N 0.229 118.818 118.700 -0.186 0.000 2.414 497 N HA 0.245 4.986 4.740 0.002 0.000 0.256 497 N C -1.744 173.630 175.510 -0.225 0.000 1.029 497 N CA -1.844 51.094 53.050 -0.187 0.000 0.948 497 N CB 1.540 39.884 38.487 -0.237 0.000 1.102 497 N HN -0.017 nan 8.380 nan 0.000 0.496 498 P HA -0.172 nan 4.420 nan 0.000 0.219 498 P C 0.349 177.585 177.300 -0.107 0.000 1.146 498 P CA 1.320 64.355 63.100 -0.107 0.000 0.808 498 P CB 0.352 32.017 31.700 -0.058 0.000 0.779 499 E N 0.024 120.172 120.200 -0.087 0.000 2.150 499 E HA -0.080 4.271 4.350 0.002 0.000 0.193 499 E C 2.272 178.813 176.600 -0.098 0.000 0.985 499 E CA 1.226 57.627 56.400 0.001 0.000 0.814 499 E CB -0.558 29.237 29.700 0.159 0.000 0.752 499 E HN 0.199 nan 8.360 nan 0.000 0.466 500 A N 0.394 122.893 122.820 -0.535 0.000 1.969 500 A HA -0.107 4.214 4.320 0.002 0.000 0.218 500 A C 2.379 179.759 177.584 -0.339 0.000 1.169 500 A CA 0.845 52.369 52.037 -0.856 0.000 0.635 500 A CB -0.405 17.550 19.000 -1.741 0.000 0.810 500 A HN 0.126 nan 8.150 nan 0.000 0.445 501 V N 0.152 119.916 119.914 -0.250 0.000 2.295 501 V HA -0.272 3.849 4.120 0.002 0.000 0.246 501 V C 2.646 178.716 176.094 -0.041 0.000 1.049 501 V CA 2.003 64.223 62.300 -0.133 0.000 1.024 501 V CB -0.749 30.993 31.823 -0.135 0.000 0.648 501 V HN 0.545 nan 8.190 nan 0.000 0.447 502 Q N -0.325 119.460 119.800 -0.024 0.000 2.234 502 Q HA -0.269 4.072 4.340 0.002 0.000 0.206 502 Q C 2.192 178.233 176.000 0.068 0.000 0.980 502 Q CA 1.484 57.304 55.803 0.029 0.000 0.869 502 Q CB -0.366 28.394 28.738 0.037 0.000 0.912 502 Q HN 0.699 nan 8.270 nan 0.000 0.436 503 Q N -0.027 119.816 119.800 0.073 0.000 2.364 503 Q HA -0.031 4.310 4.340 0.002 0.000 0.207 503 Q C 1.486 177.570 176.000 0.140 0.000 0.970 503 Q CA 0.410 56.273 55.803 0.099 0.000 0.888 503 Q CB 0.188 29.010 28.738 0.141 0.000 0.951 503 Q HN 0.353 nan 8.270 nan 0.000 0.469 504 L N 0.203 121.522 121.223 0.161 0.000 2.607 504 L HA 0.212 4.553 4.340 0.002 0.000 0.228 504 L C 0.188 177.159 176.870 0.168 0.000 1.123 504 L CA -0.149 54.828 54.840 0.228 0.000 0.890 504 L CB 0.402 42.584 42.059 0.205 0.000 1.103 504 L HN 0.104 nan 8.230 nan 0.000 0.468 505 I N 1.118 121.781 120.570 0.155 0.000 2.297 505 I HA 0.256 4.427 4.170 0.002 0.000 0.291 505 I C 0.724 176.906 176.117 0.108 0.000 1.033 505 I CA -0.421 60.932 61.300 0.089 0.000 1.253 505 I CB 1.173 39.227 38.000 0.091 0.000 1.396 505 I HN -0.035 nan 8.210 nan 0.000 0.476 506 A N 8.076 130.887 122.820 -0.014 0.000 2.477 506 A HA 0.294 4.615 4.320 0.002 0.000 0.246 506 A C 0.080 177.818 177.584 0.257 0.000 1.078 506 A CA -0.198 51.907 52.037 0.113 0.000 0.770 506 A CB 0.207 19.115 19.000 -0.155 0.000 1.011 506 A HN 0.604 nan 8.150 nan 0.000 0.494 507 K N 2.032 122.596 120.400 0.273 0.000 2.138 507 K HA 0.335 4.656 4.320 0.002 0.000 0.263 507 K C -0.571 176.112 176.600 0.138 0.000 0.965 507 K CA -0.913 55.506 56.287 0.220 0.000 0.868 507 K CB 1.802 34.375 32.500 0.120 0.000 1.083 507 K HN 0.580 nan 8.250 nan 0.000 0.443 508 L N 2.315 123.525 121.223 -0.022 0.000 2.540 508 L HA -0.046 4.295 4.340 0.002 0.000 0.276 508 L C -0.202 176.549 176.870 -0.198 0.000 1.212 508 L CA 0.946 55.547 54.840 -0.400 0.000 0.893 508 L CB -0.074 41.829 42.059 -0.260 0.000 1.138 508 L HN 0.542 nan 8.230 nan 0.000 0.491 509 D N 4.947 125.201 120.400 -0.243 0.000 2.404 509 D HA 0.174 4.815 4.640 0.002 0.000 0.267 509 D C 0.773 177.014 176.300 -0.099 0.000 1.194 509 D CA -0.368 53.570 54.000 -0.104 0.000 0.910 509 D CB 0.658 41.431 40.800 -0.044 0.000 1.090 509 D HN 0.488 nan 8.370 nan 0.000 0.511 510 M N 1.158 120.707 119.600 -0.085 0.000 2.279 510 M HA -0.082 4.399 4.480 0.002 0.000 0.264 510 M C 1.201 177.475 176.300 -0.043 0.000 1.062 510 M CA 0.725 55.987 55.300 -0.064 0.000 1.099 510 M CB -0.598 31.971 32.600 -0.052 0.000 1.394 510 M HN 0.348 nan 8.290 nan 0.000 0.426 511 N N 0.605 119.283 118.700 -0.037 0.000 2.309 511 N HA -0.127 4.614 4.740 0.002 0.000 0.182 511 N C 1.158 176.650 175.510 -0.029 0.000 1.018 511 N CA 0.961 53.994 53.050 -0.029 0.000 0.876 511 N CB -0.329 38.142 38.487 -0.026 0.000 0.972 511 N HN 0.365 nan 8.380 nan 0.000 0.434 512 N N 0.306 118.988 118.700 -0.030 0.000 2.236 512 N HA 0.159 4.900 4.740 0.002 0.000 0.196 512 N C -0.283 175.220 175.510 -0.012 0.000 1.114 512 N CA -0.180 52.856 53.050 -0.023 0.000 0.859 512 N CB 0.323 38.800 38.487 -0.017 0.000 0.982 512 N HN 0.126 nan 8.380 nan 0.000 0.493 513 A N 0.244 123.053 122.820 -0.019 0.000 2.366 513 A HA 0.332 4.653 4.320 0.002 0.000 0.249 513 A C -0.094 177.487 177.584 -0.005 0.000 1.084 513 A CA -0.182 51.848 52.037 -0.011 0.000 0.794 513 A CB 0.155 19.140 19.000 -0.025 0.000 1.034 513 A HN 0.225 nan 8.150 nan 0.000 0.491 514 N N 1.619 120.321 118.700 0.003 0.000 2.501 514 N HA 0.395 5.136 4.740 0.002 0.000 0.245 514 N C -2.873 172.638 175.510 0.001 0.000 0.974 514 N CA -1.480 51.573 53.050 0.004 0.000 0.941 514 N CB 0.959 39.453 38.487 0.012 0.000 1.122 514 N HN 0.273 nan 8.380 nan 0.000 0.507 515 P HA -0.014 nan 4.420 nan 0.000 0.263 515 P C 0.434 177.734 177.300 -0.001 0.000 1.175 515 P CA 0.220 63.317 63.100 -0.004 0.000 0.761 515 P CB 0.391 32.088 31.700 -0.005 0.000 0.794 516 M N -0.281 119.318 119.600 -0.002 0.000 2.762 516 M HA -0.259 4.222 4.480 0.002 0.000 0.190 516 M C 0.308 176.609 176.300 0.001 0.000 0.586 516 M CA 1.464 56.763 55.300 -0.001 0.000 0.620 516 M CB -2.205 30.395 32.600 -0.001 0.000 2.269 516 M HN 0.521 nan 8.290 nan 0.000 0.563 517 D N -0.402 120.000 120.400 0.003 0.000 3.018 517 D HA 0.230 4.871 4.640 0.002 0.000 0.198 517 D C 0.131 176.438 176.300 0.012 0.000 1.474 517 D CA 1.507 55.511 54.000 0.007 0.000 1.429 517 D CB 0.735 41.541 40.800 0.009 0.000 1.289 517 D HN 0.587 nan 8.370 nan 0.000 0.310 518 C N 0.668 119.978 119.300 0.016 0.000 3.170 518 C HA 0.797 5.258 4.460 0.002 0.000 0.319 518 C C -0.017 174.988 174.990 0.026 0.000 1.260 518 C CA -1.282 57.752 59.018 0.027 0.000 1.374 518 C CB 0.284 28.049 27.740 0.042 0.000 1.739 518 C HN 0.365 nan 8.230 nan 0.000 0.479 519 L N 1.761 123.006 121.223 0.036 0.000 2.488 519 L HA 0.802 5.143 4.340 0.002 0.000 0.249 519 L C 0.700 177.598 176.870 0.047 0.000 1.151 519 L CA -0.014 54.834 54.840 0.014 0.000 0.806 519 L CB 1.055 43.119 42.059 0.008 0.000 1.261 519 L HN 1.098 nan 8.230 nan 0.000 0.484 520 A N -0.173 122.633 122.820 -0.024 0.000 2.539 520 A HA 0.729 5.050 4.320 0.002 0.000 0.296 520 A C -1.949 175.558 177.584 -0.128 0.000 1.073 520 A CA -0.368 51.693 52.037 0.039 0.000 0.700 520 A CB 1.224 20.244 19.000 0.033 0.000 1.296 520 A HN 0.456 nan 8.150 nan 0.000 0.405 521 Y N -0.029 120.355 120.300 0.140 0.000 2.446 521 Y HA 0.711 5.262 4.550 0.001 0.000 0.345 521 Y C 0.289 176.272 175.900 0.138 0.000 0.984 521 Y CA -0.506 57.685 58.100 0.152 0.000 1.058 521 Y CB 2.154 40.737 38.460 0.205 0.000 1.220 521 Y HN 0.786 nan 8.280 nan 0.000 0.455 522 R N 2.719 123.374 120.500 0.258 0.000 2.338 522 R HA 0.591 4.932 4.340 0.002 0.000 0.317 522 R C -2.259 174.211 176.300 0.282 0.000 0.968 522 R CA -0.501 55.720 56.100 0.201 0.000 0.849 522 R CB 0.506 30.874 30.300 0.113 0.000 1.128 522 R HN 0.561 nan 8.270 nan 0.000 0.448 523 F N 4.569 124.566 119.950 0.079 0.000 2.716 523 F HA 0.419 4.947 4.527 0.001 0.000 0.354 523 F C -1.405 174.448 175.800 0.089 0.000 1.168 523 F CA -0.990 57.032 58.000 0.037 0.000 1.045 523 F CB 1.190 40.165 39.000 -0.042 0.000 1.311 523 F HN 0.565 nan 8.300 nan 0.000 0.477 524 D N 6.089 126.306 120.400 -0.304 0.000 2.225 524 D HA 0.493 5.134 4.640 0.002 0.000 0.249 524 D C -0.247 175.724 176.300 -0.547 0.000 1.052 524 D CA 0.126 53.962 54.000 -0.273 0.000 0.909 524 D CB 2.455 43.177 40.800 -0.130 0.000 1.186 524 D HN 0.418 nan 8.370 nan 0.000 0.431 525 I N 0.777 121.139 120.570 -0.347 0.000 2.474 525 I HA 0.268 4.439 4.170 0.002 0.000 0.294 525 I C -0.546 175.481 176.117 -0.151 0.000 1.005 525 I CA -0.918 60.185 61.300 -0.328 0.000 1.113 525 I CB 2.180 40.026 38.000 -0.257 0.000 1.289 525 I HN -0.070 nan 8.210 nan 0.000 0.436 526 V N 6.684 126.532 119.914 -0.110 0.000 2.378 526 V HA 0.461 4.582 4.120 0.002 0.000 0.288 526 V C 0.027 176.116 176.094 -0.008 0.000 1.016 526 V CA -0.569 61.699 62.300 -0.054 0.000 0.840 526 V CB 1.358 33.144 31.823 -0.063 0.000 0.994 526 V HN 0.474 nan 8.190 nan 0.000 0.431 527 L N 3.672 124.902 121.223 0.012 0.000 2.358 527 L HA 0.620 4.961 4.340 0.002 0.000 0.268 527 L C 0.659 177.564 176.870 0.059 0.000 1.032 527 L CA -1.054 53.813 54.840 0.045 0.000 0.805 527 L CB 1.132 43.222 42.059 0.051 0.000 1.253 527 L HN 0.542 nan 8.230 nan 0.000 0.452 528 R N 0.538 121.089 120.500 0.085 0.000 2.537 528 R HA 0.071 4.412 4.340 0.002 0.000 0.281 528 R C 0.354 176.782 176.300 0.213 0.000 0.988 528 R CA 0.009 56.184 56.100 0.125 0.000 1.077 528 R CB -0.069 30.326 30.300 0.159 0.000 0.932 528 R HN 0.811 nan 8.270 nan 0.000 0.409 529 G N 1.868 110.725 108.800 0.094 0.000 2.432 529 G HA2 -0.047 3.914 3.960 0.002 0.000 0.239 529 G HA3 -0.047 3.914 3.960 0.002 0.000 0.239 529 G C -0.572 174.512 174.900 0.306 0.000 1.291 529 G CA -0.324 44.841 45.100 0.108 0.000 0.863 529 G HN 0.579 nan 8.290 nan 0.000 0.560 530 Q N 0.891 120.866 119.800 0.292 0.000 2.333 530 Q HA 0.492 4.833 4.340 0.002 0.000 0.265 530 Q C 0.233 176.143 176.000 -0.150 0.000 0.989 530 Q CA -0.866 54.850 55.803 -0.145 0.000 0.842 530 Q CB 0.898 29.583 28.738 -0.089 0.000 1.262 530 Q HN 0.769 nan 8.270 nan 0.000 0.451 531 R N 0.342 120.682 120.500 -0.267 0.000 2.912 531 R HA 0.794 5.135 4.340 0.002 0.000 0.262 531 R C -1.058 175.062 176.300 -0.300 0.000 1.057 531 R CA -0.886 55.041 56.100 -0.290 0.000 0.981 531 R CB 0.746 30.900 30.300 -0.243 0.000 1.201 531 R HN 0.336 nan 8.270 nan 0.000 0.484 532 K N 0.472 120.716 120.400 -0.260 0.000 2.118 532 K HA 0.302 4.623 4.320 0.002 0.000 0.264 532 K C 0.258 176.687 176.600 -0.284 0.000 1.000 532 K CA -0.163 55.989 56.287 -0.225 0.000 0.929 532 K CB 0.462 32.862 32.500 -0.166 0.000 1.021 532 K HN 0.782 nan 8.250 nan 0.000 0.463 533 T N -0.231 114.181 114.554 -0.235 0.000 2.802 533 T HA 0.452 4.803 4.350 0.002 0.000 0.305 533 T C 0.084 174.651 174.700 -0.222 0.000 1.053 533 T CA 0.373 62.323 62.100 -0.251 0.000 1.058 533 T CB 0.019 68.809 68.868 -0.130 0.000 0.988 533 T HN 1.178 nan 8.240 nan 0.000 0.539 534 H N -1.702 117.326 119.070 -0.070 0.000 3.086 534 H HA 0.406 4.963 4.556 0.001 0.000 0.353 534 H C -0.463 174.856 175.328 -0.014 0.000 1.134 534 H CA -2.528 53.419 56.048 -0.169 0.000 1.248 534 H CB -0.468 29.214 29.762 -0.133 0.000 1.878 534 H HN 0.576 nan 8.280 nan 0.000 0.527 535 F N -0.754 119.291 119.950 0.157 0.000 3.097 535 F HA -0.271 4.257 4.527 0.002 0.000 0.278 535 F C 0.666 176.511 175.800 0.077 0.000 0.917 535 F CA 1.281 59.330 58.000 0.080 0.000 0.962 535 F CB -1.625 37.394 39.000 0.031 0.000 0.964 535 F HN 0.724 nan 8.300 nan 0.000 0.668 536 E N 0.000 120.293 120.200 0.154 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 0.105 0.000 0.976 536 E CB 0.000 29.732 29.700 0.053 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440