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 3pcb_1_M 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 -0.207 122.611 122.820 -0.002 0.000 2.407 302 A HA 0.597 4.918 4.320 0.002 0.000 0.248 302 A C 0.411 178.000 177.584 0.009 0.000 1.082 302 A CA 0.720 52.759 52.037 0.003 0.000 0.785 302 A CB -0.302 18.700 19.000 0.003 0.000 1.020 302 A HN 0.991 nan 8.150 nan 0.000 0.489 303 Q N 0.735 120.543 119.800 0.013 0.000 2.337 303 Q HA 0.487 4.828 4.340 0.002 0.000 0.266 303 Q C -0.678 175.333 176.000 0.019 0.000 1.023 303 Q CA -0.369 55.441 55.803 0.012 0.000 0.829 303 Q CB 1.181 29.922 28.738 0.005 0.000 1.306 303 Q HN 0.830 nan 8.270 nan 0.000 0.449 304 D N 1.129 121.538 120.400 0.016 0.000 2.600 304 D HA 0.075 4.716 4.640 0.002 0.000 0.226 304 D C 0.386 176.685 176.300 -0.002 0.000 1.119 304 D CA 0.287 54.298 54.000 0.019 0.000 1.051 304 D CB -0.050 40.761 40.800 0.018 0.000 1.106 304 D HN 0.669 nan 8.370 nan 0.000 0.491 305 N N -0.320 118.375 118.700 -0.009 0.000 2.454 305 N HA 0.038 4.780 4.740 0.002 0.000 0.177 305 N C 0.059 175.521 175.510 -0.081 0.000 1.049 305 N CA -0.240 52.786 53.050 -0.040 0.000 0.887 305 N CB 0.391 38.858 38.487 -0.034 0.000 1.095 305 N HN -0.026 nan 8.380 nan 0.000 0.446 306 S N -0.153 115.488 115.700 -0.097 0.000 2.722 306 S HA 0.579 5.050 4.470 0.002 0.000 0.292 306 S C -0.341 174.112 174.600 -0.246 0.000 1.135 306 S CA -0.843 57.215 58.200 -0.238 0.000 1.003 306 S CB 1.493 64.446 63.200 -0.412 0.000 1.067 306 S HN 0.075 nan 8.310 nan 0.000 0.546 307 R N 0.117 120.373 120.500 -0.406 0.000 2.795 307 R HA 0.548 4.889 4.340 0.002 0.000 0.275 307 R C -1.819 174.213 176.300 -0.447 0.000 0.981 307 R CA -0.500 55.452 56.100 -0.247 0.000 0.917 307 R CB 1.174 31.381 30.300 -0.153 0.000 1.202 307 R HN 0.552 nan 8.270 nan 0.000 0.469 308 F N 0.266 120.233 119.950 0.029 0.000 2.507 308 F HA 0.329 4.857 4.527 0.001 0.000 0.325 308 F C 0.582 176.405 175.800 0.039 0.000 1.116 308 F CA -1.059 56.968 58.000 0.046 0.000 0.930 308 F CB 1.591 40.614 39.000 0.039 0.000 1.146 308 F HN 0.016 nan 8.300 nan 0.000 0.447 309 V N 4.854 124.873 119.914 0.176 0.000 2.720 309 V HA -0.120 4.001 4.120 0.002 0.000 0.307 309 V C 0.637 176.792 176.094 0.101 0.000 1.071 309 V CA -0.074 62.279 62.300 0.089 0.000 1.199 309 V CB -0.406 31.413 31.823 -0.008 0.000 0.900 309 V HN 0.343 nan 8.190 nan 0.000 0.494 310 I N 5.101 125.716 120.570 0.074 0.000 2.752 310 I HA 0.103 4.274 4.170 0.002 0.000 0.287 310 I C 1.071 177.229 176.117 0.068 0.000 1.188 310 I CA 0.276 61.619 61.300 0.071 0.000 1.427 310 I CB -0.210 37.824 38.000 0.056 0.000 1.365 310 I HN 0.636 nan 8.210 nan 0.000 0.585 311 R N 3.210 123.762 120.500 0.086 0.000 2.590 311 R HA 0.014 4.355 4.340 0.002 0.000 0.274 311 R C -0.134 176.247 176.300 0.134 0.000 1.061 311 R CA -0.249 55.927 56.100 0.127 0.000 1.081 311 R CB 0.298 30.673 30.300 0.125 0.000 0.984 311 R HN 0.453 nan 8.270 nan 0.000 0.448 312 D N 2.385 122.892 120.400 0.178 0.000 2.456 312 D HA 0.071 4.712 4.640 0.002 0.000 0.219 312 D C 0.316 176.791 176.300 0.291 0.000 1.126 312 D CA -0.159 53.940 54.000 0.165 0.000 0.890 312 D CB 0.613 41.458 40.800 0.074 0.000 1.025 312 D HN 0.353 nan 8.370 nan 0.000 0.511 313 R N 2.344 122.974 120.500 0.216 0.000 2.323 313 R HA 0.100 4.441 4.340 0.002 0.000 0.198 313 R C 0.902 177.314 176.300 0.187 0.000 0.988 313 R CA 0.205 56.429 56.100 0.206 0.000 1.041 313 R CB 0.298 30.672 30.300 0.124 0.000 0.926 313 R HN 0.313 nan 8.270 nan 0.000 0.476 314 N N -0.590 118.225 118.700 0.192 0.000 2.388 314 N HA -0.093 4.648 4.740 0.002 0.000 0.176 314 N C 0.898 176.540 175.510 0.220 0.000 1.062 314 N CA 0.405 53.554 53.050 0.165 0.000 0.895 314 N CB 0.174 38.737 38.487 0.127 0.000 1.018 314 N HN 0.378 nan 8.380 nan 0.000 0.456 315 W N 2.089 123.401 121.300 0.020 0.000 2.480 315 W HA -0.002 4.658 4.660 -0.000 0.000 0.299 315 W C 0.349 176.830 176.519 -0.064 0.000 1.187 315 W CA 0.762 58.076 57.345 -0.051 0.000 1.347 315 W CB -0.172 29.220 29.460 -0.113 0.000 1.121 315 W HN -0.006 nan 8.180 nan 0.000 0.533 316 H N 1.516 120.680 119.070 0.157 0.000 2.679 316 H HA 0.100 4.658 4.556 0.002 0.000 0.369 316 H C -1.748 173.586 175.328 0.010 0.000 1.178 316 H CA -0.823 55.255 56.048 0.050 0.000 1.419 316 H CB 0.111 29.934 29.762 0.102 0.000 1.458 316 H HN -0.109 nan 8.280 nan 0.000 0.605 317 P HA 0.014 nan 4.420 nan 0.000 0.271 317 P C 0.066 177.428 177.300 0.102 0.000 1.218 317 P CA -0.298 62.851 63.100 0.081 0.000 0.780 317 P CB 1.157 32.904 31.700 0.077 0.000 0.901 318 K N 1.252 121.699 120.400 0.078 0.000 2.120 318 K HA 0.311 4.632 4.320 0.002 0.000 0.245 318 K C 1.508 178.148 176.600 0.067 0.000 1.024 318 K CA -0.360 55.969 56.287 0.070 0.000 0.906 318 K CB 0.340 32.874 32.500 0.057 0.000 1.051 318 K HN 0.435 nan 8.250 nan 0.000 0.491 319 A N 1.018 123.869 122.820 0.051 0.000 1.872 319 A HA -0.083 4.238 4.320 0.002 0.000 0.214 319 A C 0.790 178.396 177.584 0.037 0.000 1.187 319 A CA 0.948 53.010 52.037 0.042 0.000 0.614 319 A CB -0.184 18.831 19.000 0.025 0.000 0.826 319 A HN 0.405 nan 8.150 nan 0.000 0.442 320 L N 2.132 123.374 121.223 0.032 0.000 2.268 320 L HA 0.413 4.754 4.340 0.002 0.000 0.289 320 L C -0.140 176.754 176.870 0.040 0.000 1.064 320 L CA 0.719 55.573 54.840 0.024 0.000 0.824 320 L CB 0.586 42.654 42.059 0.014 0.000 1.202 320 L HN 0.264 nan 8.230 nan 0.000 0.433 321 T N 2.607 117.194 114.554 0.055 0.000 3.209 321 T HA 0.377 4.728 4.350 0.002 0.000 0.366 321 T C -1.944 172.808 174.700 0.087 0.000 1.293 321 T CA -1.455 60.695 62.100 0.083 0.000 1.417 321 T CB 0.864 69.808 68.868 0.127 0.000 1.013 321 T HN 0.332 nan 8.240 nan 0.000 0.572 322 P HA -0.179 nan 4.420 nan 0.000 0.218 322 P C 1.089 178.423 177.300 0.056 0.000 1.152 322 P CA 1.282 64.403 63.100 0.035 0.000 0.857 322 P CB 0.122 31.832 31.700 0.017 0.000 0.787 323 D N -2.500 117.948 120.400 0.080 0.000 2.264 323 D HA -0.152 4.489 4.640 0.002 0.000 0.208 323 D C 0.656 177.055 176.300 0.166 0.000 0.966 323 D CA 0.840 54.891 54.000 0.084 0.000 0.864 323 D CB -0.603 40.234 40.800 0.061 0.000 0.933 323 D HN 0.248 nan 8.370 nan 0.000 0.499 324 Y N 2.790 123.125 120.300 0.059 0.000 2.714 324 Y HA 0.152 4.703 4.550 0.002 0.000 0.333 324 Y C 1.104 177.053 175.900 0.081 0.000 1.220 324 Y CA -1.124 57.051 58.100 0.126 0.000 1.513 324 Y CB -0.500 38.051 38.460 0.152 0.000 1.435 324 Y HN -0.242 nan 8.280 nan 0.000 0.489 325 K N 1.136 121.603 120.400 0.112 0.000 2.097 325 K HA -0.255 4.066 4.320 0.002 0.000 0.214 325 K C 1.578 178.090 176.600 -0.147 0.000 1.052 325 K CA 2.561 58.828 56.287 -0.033 0.000 0.932 325 K CB -0.208 32.271 32.500 -0.035 0.000 0.716 325 K HN 0.516 nan 8.250 nan 0.000 0.455 326 T N 0.584 114.973 114.554 -0.276 0.000 2.929 326 T HA -0.122 4.229 4.350 0.002 0.000 0.271 326 T C 1.996 176.472 174.700 -0.373 0.000 1.085 326 T CA 1.442 63.355 62.100 -0.312 0.000 1.125 326 T CB -0.245 68.444 68.868 -0.299 0.000 0.874 326 T HN 0.428 nan 8.240 nan 0.000 0.494 327 S N 1.139 116.532 115.700 -0.512 0.000 2.447 327 S HA 0.005 4.476 4.470 0.002 0.000 0.233 327 S C 1.979 176.498 174.600 -0.135 0.000 1.006 327 S CA 0.306 58.330 58.200 -0.294 0.000 0.957 327 S CB -0.717 62.356 63.200 -0.211 0.000 0.773 327 S HN 0.518 nan 8.310 nan 0.000 0.507 328 I N 2.039 122.540 120.570 -0.115 0.000 2.099 328 I HA -0.153 4.018 4.170 0.002 0.000 0.239 328 I C 2.972 179.058 176.117 -0.053 0.000 1.066 328 I CA 1.552 62.814 61.300 -0.063 0.000 1.324 328 I CB -0.588 37.382 38.000 -0.050 0.000 1.037 328 I HN 0.473 nan 8.210 nan 0.000 0.401 329 A N 0.226 123.010 122.820 -0.060 0.000 2.169 329 A HA 0.037 4.358 4.320 0.002 0.000 0.212 329 A C 1.753 179.310 177.584 -0.045 0.000 1.153 329 A CA 0.496 52.505 52.037 -0.045 0.000 0.756 329 A CB -0.261 18.714 19.000 -0.043 0.000 0.813 329 A HN 0.370 nan 8.150 nan 0.000 0.471 330 R N 0.493 120.957 120.500 -0.060 0.000 2.700 330 R HA 0.183 4.524 4.340 0.002 0.000 0.377 330 R C -0.613 175.665 176.300 -0.035 0.000 1.130 330 R CA 0.381 56.452 56.100 -0.048 0.000 1.055 330 R CB 0.375 30.640 30.300 -0.059 0.000 1.387 330 R HN 0.447 nan 8.270 nan 0.000 0.580 331 S N 0.088 115.771 115.700 -0.029 0.000 2.532 331 S HA 0.583 5.054 4.470 0.002 0.000 0.299 331 S C -2.630 171.965 174.600 -0.008 0.000 1.105 331 S CA -1.770 56.421 58.200 -0.014 0.000 1.018 331 S CB 2.202 65.394 63.200 -0.012 0.000 1.021 331 S HN -0.122 nan 8.310 nan 0.000 0.483 332 P HA 0.374 nan 4.420 nan 0.000 0.271 332 P C 0.339 177.640 177.300 0.002 0.000 1.218 332 P CA -0.626 62.474 63.100 0.000 0.000 0.780 332 P CB 0.536 32.238 31.700 0.003 0.000 0.901 333 R N 0.267 120.768 120.500 0.001 0.000 2.237 333 R HA 0.118 4.459 4.340 0.002 0.000 0.195 333 R C 0.507 176.810 176.300 0.005 0.000 0.956 333 R CA 0.474 56.576 56.100 0.003 0.000 1.029 333 R CB 0.134 30.434 30.300 0.001 0.000 0.972 333 R HN 0.576 nan 8.270 nan 0.000 0.493 334 Q N 0.428 120.231 119.800 0.005 0.000 2.260 334 Q HA 0.427 4.768 4.340 0.002 0.000 0.242 334 Q C -0.273 175.732 176.000 0.009 0.000 0.932 334 Q CA -0.347 55.460 55.803 0.007 0.000 0.891 334 Q CB 1.258 29.999 28.738 0.006 0.000 1.222 334 Q HN 0.050 nan 8.270 nan 0.000 0.453 335 A N 2.042 124.868 122.820 0.011 0.000 2.445 335 A HA 0.322 4.643 4.320 0.002 0.000 0.242 335 A C 0.045 177.636 177.584 0.013 0.000 1.075 335 A CA -0.387 51.658 52.037 0.014 0.000 0.777 335 A CB 0.068 19.077 19.000 0.014 0.000 1.013 335 A HN 0.666 nan 8.150 nan 0.000 0.493 336 L N 1.795 123.027 121.223 0.015 0.000 2.426 336 L HA 0.201 4.542 4.340 0.002 0.000 0.271 336 L C -0.192 176.687 176.870 0.015 0.000 1.169 336 L CA -0.501 54.347 54.840 0.014 0.000 0.836 336 L CB 0.706 42.774 42.059 0.015 0.000 1.112 336 L HN 0.405 nan 8.230 nan 0.000 0.465 337 V N 2.431 122.353 119.914 0.013 0.000 2.432 337 V HA 0.108 4.229 4.120 0.002 0.000 0.271 337 V C 0.452 176.556 176.094 0.016 0.000 1.046 337 V CA -0.251 62.058 62.300 0.014 0.000 0.945 337 V CB 1.164 32.994 31.823 0.012 0.000 0.992 337 V HN 0.786 nan 8.190 nan 0.000 0.471 338 S N 6.499 122.210 115.700 0.019 0.000 2.548 338 S HA 0.617 5.088 4.470 0.002 0.000 0.277 338 S C -0.107 174.506 174.600 0.022 0.000 1.315 338 S CA -0.308 57.905 58.200 0.022 0.000 1.050 338 S CB 0.430 63.645 63.200 0.025 0.000 0.918 338 S HN 0.694 nan 8.310 nan 0.000 0.497 339 I N 0.489 121.073 120.570 0.023 0.000 2.730 339 I HA 0.671 4.842 4.170 0.002 0.000 0.298 339 I C -2.630 173.504 176.117 0.029 0.000 1.089 339 I CA -2.703 58.611 61.300 0.024 0.000 1.041 339 I CB 1.548 39.561 38.000 0.020 0.000 1.235 339 I HN 0.324 nan 8.210 nan 0.000 0.423 340 P HA 0.218 nan 4.420 nan 0.000 0.271 340 P C -1.086 176.237 177.300 0.038 0.000 1.218 340 P CA -0.118 63.002 63.100 0.033 0.000 0.780 340 P CB 0.630 32.347 31.700 0.028 0.000 0.901 341 Q N 0.695 120.524 119.800 0.048 0.000 2.332 341 Q HA 0.382 4.723 4.340 0.002 0.000 0.263 341 Q C 0.425 176.455 176.000 0.051 0.000 0.979 341 Q CA 0.085 55.927 55.803 0.064 0.000 0.885 341 Q CB 0.647 29.445 28.738 0.100 0.000 1.218 341 Q HN 0.656 nan 8.270 nan 0.000 0.405 342 S N 1.168 116.898 115.700 0.051 0.000 2.732 342 S HA 0.373 4.844 4.470 0.002 0.000 0.293 342 S C 0.586 175.214 174.600 0.047 0.000 1.159 342 S CA -0.926 57.297 58.200 0.040 0.000 0.847 342 S CB 0.623 63.840 63.200 0.029 0.000 1.169 342 S HN 0.770 nan 8.310 nan 0.000 0.501 343 I N 1.340 121.932 120.570 0.036 0.000 2.423 343 I HA -0.161 4.010 4.170 0.002 0.000 0.254 343 I C 2.030 178.168 176.117 0.034 0.000 1.151 343 I CA 1.494 62.817 61.300 0.038 0.000 1.421 343 I CB -0.389 37.626 38.000 0.024 0.000 1.079 343 I HN 0.765 nan 8.210 nan 0.000 0.431 344 S N 0.648 116.364 115.700 0.026 0.000 2.370 344 S HA -0.209 4.262 4.470 0.002 0.000 0.226 344 S C 1.614 176.225 174.600 0.017 0.000 1.033 344 S CA 1.775 59.986 58.200 0.018 0.000 1.011 344 S CB -0.150 63.058 63.200 0.015 0.000 0.852 344 S HN 0.529 nan 8.310 nan 0.000 0.457 345 E N 0.082 120.299 120.200 0.027 0.000 2.364 345 E HA 0.043 4.394 4.350 0.002 0.000 0.196 345 E C 1.963 178.579 176.600 0.027 0.000 0.990 345 E CA 0.891 57.303 56.400 0.019 0.000 0.886 345 E CB -0.182 29.537 29.700 0.031 0.000 0.866 345 E HN 0.609 nan 8.360 nan 0.000 0.493 346 T N -1.843 112.770 114.554 0.099 0.000 3.144 346 T HA 0.103 4.454 4.350 0.002 0.000 0.249 346 T C 0.793 175.606 174.700 0.189 0.000 1.089 346 T CA 0.236 62.481 62.100 0.242 0.000 0.989 346 T CB -0.347 68.710 68.868 0.314 0.000 0.992 346 T HN 0.126 nan 8.240 nan 0.000 0.540 347 T N -2.137 112.459 114.554 0.071 0.000 2.910 347 T HA 0.820 5.172 4.350 0.002 0.000 0.287 347 T C -0.032 174.665 174.700 -0.006 0.000 1.050 347 T CA -0.455 61.671 62.100 0.043 0.000 1.011 347 T CB 1.903 70.790 68.868 0.031 0.000 1.195 347 T HN 0.606 nan 8.240 nan 0.000 0.540 348 G N 0.412 109.200 108.800 -0.020 0.000 2.466 348 G HA2 0.603 4.564 3.960 0.002 0.000 0.291 348 G HA3 0.603 4.564 3.960 0.002 0.000 0.291 348 G C -3.180 171.662 174.900 -0.096 0.000 1.460 348 G CA -1.013 44.061 45.100 -0.044 0.000 0.791 348 G HN 0.808 nan 8.290 nan 0.000 0.505 349 P HA 0.291 nan 4.420 nan 0.000 0.274 349 P C -1.114 175.887 177.300 -0.497 0.000 1.231 349 P CA -0.496 62.356 63.100 -0.414 0.000 0.790 349 P CB 1.331 32.644 31.700 -0.644 0.000 0.951 350 N N 1.603 119.989 118.700 -0.525 0.000 2.407 350 N HA 0.181 4.922 4.740 0.002 0.000 0.277 350 N C -0.810 174.446 175.510 -0.422 0.000 0.995 350 N CA -0.494 52.358 53.050 -0.330 0.000 0.903 350 N CB 0.471 38.860 38.487 -0.163 0.000 1.218 350 N HN 0.156 nan 8.380 nan 0.000 0.487 351 F N 1.646 121.610 119.950 0.024 0.000 2.660 351 F HA 0.245 4.773 4.527 0.002 0.000 0.297 351 F C 2.043 177.871 175.800 0.047 0.000 1.132 351 F CA -0.335 57.694 58.000 0.049 0.000 1.372 351 F CB 0.181 39.262 39.000 0.134 0.000 1.003 351 F HN 0.413 nan 8.300 nan 0.000 0.524 352 S N -0.534 115.169 115.700 0.006 0.000 2.374 352 S HA -0.244 4.227 4.470 0.002 0.000 0.227 352 S C 1.410 175.938 174.600 -0.120 0.000 1.037 352 S CA 1.600 59.733 58.200 -0.112 0.000 1.024 352 S CB -0.470 62.513 63.200 -0.362 0.000 0.861 352 S HN 0.593 nan 8.310 nan 0.000 0.456 353 H N -0.472 118.650 119.070 0.087 0.000 2.533 353 H HA 0.326 4.883 4.556 0.002 0.000 0.271 353 H C 0.067 175.370 175.328 -0.041 0.000 1.000 353 H CA -0.610 55.456 56.048 0.029 0.000 1.149 353 H CB 0.051 29.818 29.762 0.008 0.000 1.375 353 H HN 0.167 nan 8.280 nan 0.000 0.582 354 L N 1.398 122.593 121.223 -0.047 0.000 2.426 354 L HA 0.225 4.566 4.340 0.002 0.000 0.271 354 L C 0.920 177.471 176.870 -0.532 0.000 1.169 354 L CA -0.036 54.609 54.840 -0.326 0.000 0.836 354 L CB 0.737 42.517 42.059 -0.465 0.000 1.112 354 L HN 0.141 nan 8.230 nan 0.000 0.465 355 G N 4.978 113.562 108.800 -0.359 0.000 2.639 355 G HA2 0.303 4.264 3.960 0.002 0.000 0.312 355 G HA3 0.303 4.264 3.960 0.002 0.000 0.312 355 G C -0.587 174.175 174.900 -0.230 0.000 0.911 355 G CA -0.401 44.575 45.100 -0.207 0.000 1.410 355 G HN 0.422 nan 8.290 nan 0.000 0.469 356 F N 1.493 121.470 119.950 0.045 0.000 2.399 356 F HA 0.468 4.997 4.527 0.002 0.000 0.342 356 F C 1.324 177.140 175.800 0.026 0.000 1.106 356 F CA -0.407 57.616 58.000 0.039 0.000 1.196 356 F CB 1.073 40.095 39.000 0.037 0.000 1.163 356 F HN 0.437 nan 8.300 nan 0.000 0.547 357 G N 0.565 109.492 108.800 0.211 0.000 2.572 357 G HA2 0.394 4.355 3.960 0.002 0.000 0.261 357 G HA3 0.394 4.355 3.960 0.002 0.000 0.261 357 G C 0.739 175.693 174.900 0.089 0.000 1.197 357 G CA -0.231 44.935 45.100 0.109 0.000 0.870 357 G HN 0.911 nan 8.290 nan 0.000 0.548 358 A N -0.116 122.668 122.820 -0.059 0.000 2.019 358 A HA -0.022 4.299 4.320 0.002 0.000 0.219 358 A C 1.421 178.888 177.584 -0.196 0.000 1.164 358 A CA 1.169 53.090 52.037 -0.193 0.000 0.644 358 A CB -0.265 18.471 19.000 -0.439 0.000 0.805 358 A HN 0.638 nan 8.150 nan 0.000 0.449 359 H N -0.956 118.234 119.070 0.199 0.000 2.475 359 H HA 0.144 4.701 4.556 0.002 0.000 0.276 359 H C 0.167 175.605 175.328 0.184 0.000 1.126 359 H CA -0.266 55.867 56.048 0.141 0.000 1.023 359 H CB 0.053 29.852 29.762 0.062 0.000 1.669 359 H HN 0.375 nan 8.280 nan 0.000 0.573 360 D N 0.552 121.178 120.400 0.377 0.000 2.158 360 D HA -0.161 4.480 4.640 0.002 0.000 0.197 360 D C 1.789 178.321 176.300 0.387 0.000 0.995 360 D CA 1.481 55.684 54.000 0.339 0.000 0.846 360 D CB -0.071 40.924 40.800 0.324 0.000 0.941 360 D HN 0.772 nan 8.370 nan 0.000 0.456 361 H N -2.481 116.730 119.070 0.235 0.000 2.551 361 H HA 0.252 4.809 4.556 0.002 0.000 0.271 361 H C -0.210 175.340 175.328 0.369 0.000 0.984 361 H CA -0.348 55.925 56.048 0.376 0.000 1.164 361 H CB 0.326 30.159 29.762 0.119 0.000 1.437 361 H HN -0.198 nan 8.280 nan 0.000 0.550 362 D N 1.234 121.510 120.400 -0.207 0.000 2.472 362 D HA 0.079 4.720 4.640 0.002 0.000 0.234 362 D C 0.441 176.757 176.300 0.027 0.000 1.088 362 D CA -0.541 53.375 54.000 -0.139 0.000 0.882 362 D CB 1.097 41.762 40.800 -0.224 0.000 1.037 362 D HN 0.220 nan 8.370 nan 0.000 0.520 363 L N 3.403 124.676 121.223 0.083 0.000 2.551 363 L HA -0.039 4.302 4.340 0.002 0.000 0.228 363 L C 2.010 178.974 176.870 0.158 0.000 1.153 363 L CA 0.531 55.415 54.840 0.074 0.000 0.851 363 L CB -0.263 41.842 42.059 0.077 0.000 0.959 363 L HN 0.422 nan 8.230 nan 0.000 0.451 364 L N -1.436 119.867 121.223 0.133 0.000 2.179 364 L HA -0.048 4.293 4.340 0.002 0.000 0.208 364 L C 1.875 178.782 176.870 0.062 0.000 1.096 364 L CA 1.629 56.541 54.840 0.120 0.000 0.779 364 L CB -0.205 41.897 42.059 0.071 0.000 0.922 364 L HN 0.193 nan 8.230 nan 0.000 0.443 365 L N -0.953 120.265 121.223 -0.009 0.000 2.781 365 L HA 0.149 4.490 4.340 0.002 0.000 0.245 365 L C 1.298 178.152 176.870 -0.026 0.000 1.118 365 L CA 0.091 54.876 54.840 -0.091 0.000 0.918 365 L CB -0.223 41.612 42.059 -0.373 0.000 1.246 365 L HN 0.311 nan 8.230 nan 0.000 0.526 366 N N 0.133 118.869 118.700 0.061 0.000 2.461 366 N HA -0.092 4.649 4.740 0.002 0.000 0.188 366 N C 0.295 175.887 175.510 0.136 0.000 1.134 366 N CA 0.092 53.213 53.050 0.119 0.000 0.878 366 N CB -0.059 38.517 38.487 0.148 0.000 0.972 366 N HN 0.125 nan 8.380 nan 0.000 0.456 372 L N 1.430 122.680 121.223 0.044 0.000 2.325 372 L HA 0.648 4.989 4.340 0.002 0.000 0.279 372 L C -1.821 175.083 176.870 0.057 0.000 1.054 372 L CA -2.319 52.551 54.840 0.050 0.000 0.804 372 L CB 1.155 43.230 42.059 0.026 0.000 1.200 372 L HN 0.304 nan 8.230 nan 0.000 0.436 373 P HA 0.216 nan 4.420 nan 0.000 0.269 373 P C -0.515 176.760 177.300 -0.041 0.000 1.215 373 P CA -0.048 63.076 63.100 0.040 0.000 0.780 373 P CB 0.535 32.278 31.700 0.070 0.000 0.898 374 I N 1.206 121.726 120.570 -0.082 0.000 2.353 374 I HA 0.617 4.788 4.170 0.002 0.000 0.293 374 I C 0.938 176.961 176.117 -0.157 0.000 0.992 374 I CA 0.688 61.933 61.300 -0.092 0.000 1.268 374 I CB 0.779 38.738 38.000 -0.069 0.000 1.387 374 I HN 0.604 nan 8.210 nan 0.000 0.478 375 G N 4.612 113.332 108.800 -0.135 0.000 2.369 375 G HA2 -0.001 3.960 3.960 0.002 0.000 0.307 375 G HA3 -0.001 3.960 3.960 0.002 0.000 0.307 375 G C -1.396 173.431 174.900 -0.122 0.000 1.327 375 G CA -1.022 43.983 45.100 -0.159 0.000 0.963 375 G HN 0.531 nan 8.290 nan 0.000 0.590 376 E N 0.808 120.933 120.200 -0.126 0.000 2.220 376 E HA 0.274 4.625 4.350 0.002 0.000 0.272 376 E C 0.364 176.927 176.600 -0.062 0.000 1.099 376 E CA 0.001 56.351 56.400 -0.083 0.000 0.907 376 E CB 0.627 30.273 29.700 -0.091 0.000 1.022 376 E HN 0.376 nan 8.360 nan 0.000 0.428 377 R N 3.628 124.114 120.500 -0.024 0.000 2.401 377 R HA 0.314 4.655 4.340 0.002 0.000 0.299 377 R C 0.313 176.645 176.300 0.054 0.000 1.064 377 R CA 0.121 56.228 56.100 0.011 0.000 1.000 377 R CB -0.014 30.296 30.300 0.016 0.000 0.973 377 R HN 0.546 nan 8.270 nan 0.000 0.438 378 I N -0.994 119.631 120.570 0.092 0.000 2.994 378 I HA 0.544 4.715 4.170 0.002 0.000 0.306 378 I C -0.864 175.369 176.117 0.193 0.000 1.195 378 I CA -1.356 60.043 61.300 0.166 0.000 1.001 378 I CB 2.125 40.277 38.000 0.254 0.000 1.244 378 I HN 0.400 nan 8.210 nan 0.000 0.437 379 I N 3.731 124.431 120.570 0.217 0.000 2.404 379 I HA 0.463 4.634 4.170 0.002 0.000 0.293 379 I C -0.742 175.558 176.117 0.305 0.000 0.992 379 I CA -1.045 60.390 61.300 0.224 0.000 1.149 379 I CB 2.051 40.140 38.000 0.148 0.000 1.315 379 I HN 0.295 nan 8.210 nan 0.000 0.446 380 V N 5.924 126.061 119.914 0.371 0.000 2.357 380 V HA 0.801 4.922 4.120 0.002 0.000 0.284 380 V C 0.074 176.404 176.094 0.394 0.000 1.018 380 V CA -0.303 62.272 62.300 0.458 0.000 0.841 380 V CB 1.083 33.256 31.823 0.583 0.000 0.991 380 V HN 0.856 nan 8.190 nan 0.000 0.437 381 A N 3.557 126.471 122.820 0.157 0.000 2.566 381 A HA 1.084 5.405 4.320 0.002 0.000 0.292 381 A C -0.027 177.362 177.584 -0.326 0.000 1.112 381 A CA -0.067 51.809 52.037 -0.267 0.000 0.707 381 A CB 2.234 21.160 19.000 -0.122 0.000 1.302 381 A HN 1.491 nan 8.150 nan 0.000 0.409 382 G N -0.406 108.003 108.800 -0.653 0.000 2.335 382 G HA2 0.529 4.490 3.960 0.002 0.000 0.291 382 G HA3 0.529 4.490 3.960 0.002 0.000 0.291 382 G C -1.560 173.244 174.900 -0.159 0.000 1.261 382 G CA -0.621 44.343 45.100 -0.226 0.000 0.871 382 G HN 0.773 nan 8.290 nan 0.000 0.491 383 R N -1.037 119.415 120.500 -0.080 0.000 2.795 383 R HA 0.680 5.021 4.340 0.002 0.000 0.275 383 R C -1.381 174.873 176.300 -0.077 0.000 0.981 383 R CA -0.629 55.330 56.100 -0.235 0.000 0.917 383 R CB 2.427 32.404 30.300 -0.539 0.000 1.202 383 R HN 0.401 nan 8.270 nan 0.000 0.469 384 V N 4.666 124.539 119.914 -0.068 0.000 2.357 384 V HA 0.418 4.539 4.120 0.002 0.000 0.284 384 V C -0.127 175.927 176.094 -0.067 0.000 1.018 384 V CA -0.543 61.738 62.300 -0.032 0.000 0.841 384 V CB 1.260 33.101 31.823 0.030 0.000 0.991 384 V HN 0.576 nan 8.190 nan 0.000 0.437 385 V N 1.546 121.425 119.914 -0.059 0.000 3.102 385 V HA 0.840 4.961 4.120 0.002 0.000 0.312 385 V C -0.693 175.397 176.094 -0.006 0.000 1.135 385 V CA -0.856 61.421 62.300 -0.038 0.000 1.022 385 V CB 2.292 34.082 31.823 -0.054 0.000 1.056 385 V HN 0.770 nan 8.190 nan 0.000 0.436 386 D N 0.991 121.406 120.400 0.026 0.000 2.466 386 D HA 0.271 4.912 4.640 0.002 0.000 0.262 386 D C 0.777 177.066 176.300 -0.018 0.000 1.177 386 D CA -0.335 53.693 54.000 0.046 0.000 1.035 386 D CB 1.168 42.044 40.800 0.127 0.000 1.105 386 D HN 0.647 nan 8.370 nan 0.000 0.551 387 Q N -1.057 118.683 119.800 -0.100 0.000 2.226 387 Q HA -0.155 4.186 4.340 0.002 0.000 0.204 387 Q C 1.160 176.992 176.000 -0.281 0.000 0.975 387 Q CA 1.230 56.893 55.803 -0.235 0.000 0.866 387 Q CB -0.348 28.190 28.738 -0.333 0.000 0.915 387 Q HN 0.537 nan 8.270 nan 0.000 0.440 388 Y N -0.512 119.780 120.300 -0.013 0.000 2.583 388 Y HA 0.099 4.650 4.550 0.002 0.000 0.293 388 Y C 1.635 177.523 175.900 -0.020 0.000 1.157 388 Y CA 0.715 58.804 58.100 -0.018 0.000 1.315 388 Y CB 0.177 38.628 38.460 -0.016 0.000 1.021 388 Y HN 0.215 nan 8.280 nan 0.000 0.536 389 G N 0.300 109.145 108.800 0.075 0.000 2.132 389 G HA2 -0.294 3.667 3.960 0.002 0.000 0.234 389 G HA3 -0.294 3.667 3.960 0.002 0.000 0.234 389 G C 0.257 175.182 174.900 0.041 0.000 0.989 389 G CA -0.016 45.105 45.100 0.035 0.000 0.676 389 G HN 0.307 nan 8.290 nan 0.000 0.522 390 K N 1.058 121.500 120.400 0.071 0.000 2.234 390 K HA 0.474 4.795 4.320 0.002 0.000 0.282 390 K C -2.315 174.298 176.600 0.022 0.000 1.039 390 K CA -1.933 54.384 56.287 0.050 0.000 0.928 390 K CB 1.200 33.747 32.500 0.079 0.000 1.039 390 K HN 0.029 nan 8.250 nan 0.000 0.470 391 P HA 0.007 nan 4.420 nan 0.000 0.271 391 P C -1.005 176.293 177.300 -0.003 0.000 1.218 391 P CA -0.371 62.708 63.100 -0.036 0.000 0.780 391 P CB 0.678 32.346 31.700 -0.055 0.000 0.901 392 V N 4.781 124.692 119.914 -0.006 0.000 2.257 392 V HA 0.283 4.404 4.120 0.002 0.000 0.269 392 V C -1.903 174.208 176.094 0.028 0.000 1.040 392 V CA -1.768 60.549 62.300 0.029 0.000 0.813 392 V CB 0.809 32.659 31.823 0.046 0.000 1.065 392 V HN 0.566 nan 8.190 nan 0.000 0.457 393 P HA 0.277 nan 4.420 nan 0.000 0.281 393 P C -0.163 177.167 177.300 0.050 0.000 1.249 393 P CA -0.372 62.749 63.100 0.036 0.000 0.810 393 P CB 0.483 32.202 31.700 0.032 0.000 1.008 394 N N -2.057 116.674 118.700 0.051 0.000 2.705 394 N HA -0.153 4.588 4.740 0.002 0.000 0.255 394 N C -0.394 175.177 175.510 0.101 0.000 1.008 394 N CA 0.761 53.850 53.050 0.065 0.000 0.742 394 N CB -1.524 36.993 38.487 0.051 0.000 0.906 394 N HN 0.455 nan 8.380 nan 0.000 0.541 395 T N 0.345 114.962 114.554 0.105 0.000 2.885 395 T HA 0.527 4.878 4.350 0.002 0.000 0.285 395 T C -0.516 174.271 174.700 0.145 0.000 1.019 395 T CA -0.731 61.455 62.100 0.144 0.000 1.010 395 T CB 1.138 70.075 68.868 0.114 0.000 1.022 395 T HN 0.214 nan 8.240 nan 0.000 0.466 396 L N 5.738 127.079 121.223 0.198 0.000 2.313 396 L HA 0.523 4.864 4.340 0.002 0.000 0.282 396 L C -0.932 175.995 176.870 0.095 0.000 1.092 396 L CA 0.159 55.075 54.840 0.125 0.000 0.831 396 L CB 0.425 42.493 42.059 0.015 0.000 1.159 396 L HN 0.373 nan 8.230 nan 0.000 0.442 397 V N 5.333 125.305 119.914 0.096 0.000 2.378 397 V HA 0.483 4.604 4.120 0.002 0.000 0.288 397 V C -0.264 175.958 176.094 0.214 0.000 1.016 397 V CA -0.718 61.675 62.300 0.154 0.000 0.840 397 V CB 1.347 33.233 31.823 0.105 0.000 0.994 397 V HN 0.748 nan 8.190 nan 0.000 0.431 398 E N 5.111 125.395 120.200 0.139 0.000 2.212 398 E HA 0.812 5.163 4.350 0.002 0.000 0.268 398 E C -0.736 175.803 176.600 -0.103 0.000 0.902 398 E CA -0.842 55.601 56.400 0.072 0.000 0.779 398 E CB 2.469 32.225 29.700 0.093 0.000 1.172 398 E HN 0.747 nan 8.360 nan 0.000 0.409 399 M N 0.583 120.021 119.600 -0.269 0.000 2.531 399 M HA 0.765 5.247 4.480 0.002 0.000 0.286 399 M C -1.873 174.380 176.300 -0.080 0.000 1.232 399 M CA -0.677 54.297 55.300 -0.542 0.000 0.877 399 M CB 1.395 33.168 32.600 -1.378 0.000 1.726 399 M HN 0.594 nan 8.290 nan 0.000 0.463 400 W N 1.072 122.214 121.300 -0.264 0.000 3.213 400 W HA 0.831 5.493 4.660 0.003 0.000 0.318 400 W C -1.984 174.586 176.519 0.084 0.000 1.248 400 W CA -0.370 56.925 57.345 -0.084 0.000 1.187 400 W CB 0.861 30.295 29.460 -0.044 0.000 1.403 400 W HN 1.201 nan 8.180 nan 0.000 0.556 401 Q N 1.811 121.723 119.800 0.186 0.000 2.804 401 Q HA 0.770 5.111 4.340 0.002 0.000 0.302 401 Q C -1.394 174.503 176.000 -0.172 0.000 0.885 401 Q CA -1.155 54.671 55.803 0.039 0.000 0.759 401 Q CB 1.323 30.019 28.738 -0.070 0.000 1.465 401 Q HN 0.978 nan 8.270 nan 0.000 0.432 402 A N 1.036 123.468 122.820 -0.647 0.000 2.246 402 A HA 0.609 4.930 4.320 0.002 0.000 0.291 402 A C -0.229 177.219 177.584 -0.226 0.000 1.103 402 A CA -0.035 51.544 52.037 -0.763 0.000 0.844 402 A CB 0.058 18.497 19.000 -0.936 0.000 1.136 402 A HN 0.817 nan 8.150 nan 0.000 0.500 403 N N -0.797 117.791 118.700 -0.187 0.000 2.364 403 N HA 0.376 5.117 4.740 0.002 0.000 0.264 403 N C 0.918 176.249 175.510 -0.298 0.000 1.263 403 N CA 0.220 53.089 53.050 -0.303 0.000 0.959 403 N CB 0.198 38.577 38.487 -0.180 0.000 1.204 403 N HN 0.652 nan 8.380 nan 0.000 0.550 404 A N -0.981 121.630 122.820 -0.349 0.000 2.032 404 A HA -0.039 4.282 4.320 0.002 0.000 0.221 404 A C 1.789 179.298 177.584 -0.126 0.000 1.165 404 A CA 1.922 53.812 52.037 -0.245 0.000 0.645 404 A CB -1.506 17.353 19.000 -0.235 0.000 0.807 404 A HN 0.843 nan 8.150 nan 0.000 0.453 405 G N -2.639 106.117 108.800 -0.073 0.000 3.088 405 G HA2 0.389 4.350 3.960 0.002 0.000 0.217 405 G HA3 0.389 4.350 3.960 0.002 0.000 0.217 405 G C 1.071 176.074 174.900 0.171 0.000 1.159 405 G CA 0.499 45.620 45.100 0.035 0.000 0.760 405 G HN 1.643 nan 8.290 nan 0.000 0.550 406 G N -0.441 108.411 108.800 0.087 0.000 2.132 406 G HA2 -0.233 3.728 3.960 0.002 0.000 0.234 406 G HA3 -0.233 3.728 3.960 0.002 0.000 0.234 406 G C 0.270 175.224 174.900 0.090 0.000 0.989 406 G CA 0.164 45.366 45.100 0.170 0.000 0.676 406 G HN 0.664 nan 8.290 nan 0.000 0.522 407 R N -0.103 120.415 120.500 0.030 0.000 2.312 407 R HA 0.688 5.029 4.340 0.002 0.000 0.311 407 R C -0.640 175.622 176.300 -0.064 0.000 1.004 407 R CA -0.837 55.293 56.100 0.049 0.000 0.902 407 R CB 0.224 30.557 30.300 0.055 0.000 1.073 407 R HN 0.167 nan 8.270 nan 0.000 0.457 408 Y N 2.275 122.566 120.300 -0.016 0.000 2.361 408 Y HA 0.391 4.942 4.550 0.002 0.000 0.332 408 Y C 0.682 176.600 175.900 0.030 0.000 1.101 408 Y CA -0.577 57.526 58.100 0.004 0.000 1.137 408 Y CB 1.569 40.013 38.460 -0.027 0.000 1.207 408 Y HN 0.400 nan 8.280 nan 0.000 0.463 409 R N 3.837 124.447 120.500 0.183 0.000 3.266 409 R HA 0.135 4.476 4.340 0.002 0.000 0.224 409 R C -1.359 175.008 176.300 0.112 0.000 1.525 409 R CA 0.087 56.230 56.100 0.071 0.000 1.364 409 R CB -0.503 29.750 30.300 -0.080 0.000 1.276 409 R HN 0.661 nan 8.270 nan 0.000 0.660 410 H N 2.124 121.217 119.070 0.038 0.000 3.026 410 H HA 0.114 4.672 4.556 0.002 0.000 0.352 410 H C 0.048 175.377 175.328 0.002 0.000 1.090 410 H CA -0.600 55.448 56.048 0.000 0.000 1.268 410 H CB 1.373 31.114 29.762 -0.035 0.000 1.816 410 H HN 0.355 nan 8.280 nan 0.000 0.518 411 K N 2.651 123.108 120.400 0.094 0.000 2.077 411 K HA -0.246 4.075 4.320 0.002 0.000 0.213 411 K C 1.058 177.778 176.600 0.200 0.000 1.051 411 K CA 2.210 58.566 56.287 0.115 0.000 0.929 411 K CB -0.095 32.427 32.500 0.037 0.000 0.715 411 K HN 0.539 nan 8.250 nan 0.000 0.451 412 N N 0.955 119.873 118.700 0.362 0.000 2.573 412 N HA -0.098 4.643 4.740 0.002 0.000 0.187 412 N C -0.041 175.498 175.510 0.048 0.000 1.107 412 N CA 0.060 53.181 53.050 0.119 0.000 0.918 412 N CB -0.008 38.482 38.487 0.004 0.000 0.966 412 N HN 0.171 nan 8.380 nan 0.000 0.448 413 D N 0.636 121.087 120.400 0.085 0.000 2.393 413 D HA 0.112 4.753 4.640 0.002 0.000 0.232 413 D C 0.449 176.808 176.300 0.098 0.000 1.192 413 D CA -0.281 53.763 54.000 0.072 0.000 0.882 413 D CB 0.530 41.388 40.800 0.096 0.000 1.038 413 D HN -0.131 nan 8.370 nan 0.000 0.499 414 R N 2.651 123.210 120.500 0.098 0.000 2.334 414 R HA 0.048 4.389 4.340 0.002 0.000 0.216 414 R C -0.022 176.364 176.300 0.142 0.000 0.905 414 R CA -0.483 55.675 56.100 0.097 0.000 1.064 414 R CB -1.165 29.179 30.300 0.074 0.000 1.046 414 R HN 0.468 nan 8.270 nan 0.000 0.508 415 Y N 2.982 123.298 120.300 0.026 0.000 2.904 415 Y HA -0.151 4.400 4.550 0.002 0.000 0.336 415 Y C 1.665 177.589 175.900 0.039 0.000 1.263 415 Y CA -0.325 57.795 58.100 0.035 0.000 1.547 415 Y CB 0.702 39.187 38.460 0.041 0.000 1.272 415 Y HN 0.069 nan 8.280 nan 0.000 0.596 416 L N 3.929 124.954 121.223 -0.329 0.000 2.633 416 L HA 0.205 4.546 4.340 0.002 0.000 0.235 416 L C 0.604 177.186 176.870 -0.480 0.000 1.163 416 L CA 0.893 55.531 54.840 -0.337 0.000 0.859 416 L CB -1.267 40.691 42.059 -0.168 0.000 0.973 416 L HN 0.653 nan 8.230 nan 0.000 0.451 417 A N 2.310 124.628 122.820 -0.836 0.000 2.401 417 A HA 0.551 4.872 4.320 0.002 0.000 0.259 417 A C -2.127 175.340 177.584 -0.195 0.000 1.103 417 A CA -1.232 50.539 52.037 -0.445 0.000 0.789 417 A CB -0.363 18.415 19.000 -0.369 0.000 1.035 417 A HN 0.253 nan 8.150 nan 0.000 0.491 418 P HA 0.223 nan 4.420 nan 0.000 0.272 418 P C -0.277 177.004 177.300 -0.032 0.000 1.230 418 P CA -0.167 62.897 63.100 -0.059 0.000 0.788 418 P CB 0.576 32.249 31.700 -0.045 0.000 0.949 419 L N 1.159 122.377 121.223 -0.009 0.000 2.466 419 L HA 0.216 4.557 4.340 0.002 0.000 0.257 419 L C 0.917 177.793 176.870 0.010 0.000 1.189 419 L CA 0.023 54.866 54.840 0.006 0.000 0.813 419 L CB 0.172 42.242 42.059 0.018 0.000 1.118 419 L HN 0.384 nan 8.230 nan 0.000 0.471 420 D N 1.840 122.253 120.400 0.022 0.000 2.381 420 D HA 0.230 4.871 4.640 0.002 0.000 0.235 420 D C -1.750 174.605 176.300 0.093 0.000 1.068 420 D CA -2.167 51.858 54.000 0.042 0.000 0.832 420 D CB 1.813 42.625 40.800 0.019 0.000 1.101 420 D HN 0.101 nan 8.370 nan 0.000 0.515 421 P HA -0.121 nan 4.420 nan 0.000 0.217 421 P C 0.011 177.496 177.300 0.307 0.000 1.148 421 P CA 1.151 64.361 63.100 0.183 0.000 0.828 421 P CB 0.212 31.983 31.700 0.118 0.000 0.783 422 N N -2.340 116.520 118.700 0.266 0.000 2.251 422 N HA 0.164 4.906 4.740 0.002 0.000 0.217 422 N C -0.562 175.191 175.510 0.405 0.000 1.124 422 N CA -0.256 53.001 53.050 0.345 0.000 0.843 422 N CB -0.021 38.586 38.487 0.199 0.000 1.024 422 N HN 0.060 nan 8.380 nan 0.000 0.501 423 F N -0.452 119.490 119.950 -0.012 0.000 2.518 423 F HA 0.572 5.100 4.527 0.002 0.000 0.323 423 F C 0.924 176.246 175.800 -0.797 0.000 1.129 423 F CA -0.948 56.907 58.000 -0.241 0.000 0.920 423 F CB 1.534 40.440 39.000 -0.157 0.000 1.160 423 F HN -0.080 nan 8.300 nan 0.000 0.440 424 G N 1.789 109.810 108.800 -1.299 0.000 2.662 424 G HA2 0.371 4.332 3.960 0.002 0.000 0.207 424 G HA3 0.371 4.332 3.960 0.002 0.000 0.207 424 G C 0.874 175.278 174.900 -0.827 0.000 1.154 424 G CA 0.249 44.657 45.100 -1.154 0.000 0.837 424 G HN 1.683 nan 8.290 nan 0.000 0.580 425 G N -1.084 107.052 108.800 -1.107 0.000 2.207 425 G HA2 0.010 3.971 3.960 0.002 0.000 0.216 425 G HA3 0.010 3.971 3.960 0.002 0.000 0.216 425 G C -0.318 174.454 174.900 -0.214 0.000 1.053 425 G CA -0.039 44.656 45.100 -0.674 0.000 0.764 425 G HN 1.093 nan 8.290 nan 0.000 0.495 426 V N -0.657 119.138 119.914 -0.198 0.000 2.709 426 V HA 0.971 5.092 4.120 0.002 0.000 0.308 426 V C 0.584 176.640 176.094 -0.064 0.000 1.062 426 V CA -0.060 62.202 62.300 -0.063 0.000 0.901 426 V CB 1.889 33.693 31.823 -0.031 0.000 1.003 426 V HN 1.226 nan 8.190 nan 0.000 0.425 427 G N 3.430 112.183 108.800 -0.080 0.000 2.690 427 G HA2 0.877 4.838 3.960 0.002 0.000 0.291 427 G HA3 0.877 4.838 3.960 0.002 0.000 0.291 427 G C -1.387 173.579 174.900 0.111 0.000 1.403 427 G CA -1.008 44.104 45.100 0.020 0.000 0.864 427 G HN 0.905 nan 8.290 nan 0.000 0.480 428 R N -1.716 119.013 120.500 0.382 0.000 2.643 428 R HA 0.758 5.099 4.340 0.002 0.000 0.269 428 R C -1.537 174.948 176.300 0.308 0.000 1.037 428 R CA -0.837 55.476 56.100 0.356 0.000 0.894 428 R CB 1.406 31.855 30.300 0.248 0.000 1.238 428 R HN 0.882 nan 8.270 nan 0.000 0.459 429 C N 2.846 122.208 119.300 0.104 0.000 2.891 429 C HA 0.602 5.063 4.460 0.002 0.000 0.342 429 C C -1.440 173.378 174.990 -0.288 0.000 1.126 429 C CA -0.774 58.098 59.018 -0.244 0.000 1.322 429 C CB 1.561 29.050 27.740 -0.419 0.000 1.763 429 C HN 0.921 nan 8.230 nan 0.000 0.491 430 L N 5.758 126.690 121.223 -0.484 0.000 2.264 430 L HA 0.587 4.928 4.340 0.002 0.000 0.289 430 L C 1.065 177.864 176.870 -0.118 0.000 1.044 430 L CA 0.669 55.354 54.840 -0.257 0.000 0.807 430 L CB 1.599 43.473 42.059 -0.308 0.000 1.192 430 L HN 0.954 nan 8.230 nan 0.000 0.425 431 T N 0.614 115.164 114.554 -0.007 0.000 2.855 431 T HA 0.249 4.600 4.350 0.002 0.000 0.314 431 T C 0.096 174.813 174.700 0.029 0.000 1.077 431 T CA -0.419 61.709 62.100 0.047 0.000 1.095 431 T CB 0.432 69.349 68.868 0.081 0.000 0.987 431 T HN 0.702 nan 8.240 nan 0.000 0.546 432 D N 0.506 120.938 120.400 0.053 0.000 2.506 432 D HA 0.255 4.896 4.640 0.002 0.000 0.272 432 D C 1.429 177.764 176.300 0.060 0.000 1.214 432 D CA -0.597 53.435 54.000 0.053 0.000 1.067 432 D CB -0.022 40.818 40.800 0.067 0.000 1.117 432 D HN 0.429 nan 8.370 nan 0.000 0.578 433 S N -1.022 114.714 115.700 0.060 0.000 2.423 433 S HA -0.186 4.285 4.470 0.002 0.000 0.238 433 S C 0.968 175.603 174.600 0.057 0.000 1.028 433 S CA 1.362 59.594 58.200 0.053 0.000 1.000 433 S CB -0.314 62.916 63.200 0.050 0.000 0.797 433 S HN 0.552 nan 8.310 nan 0.000 0.487 434 D N 0.080 120.538 120.400 0.096 0.000 2.369 434 D HA 0.255 4.896 4.640 0.002 0.000 0.211 434 D C 1.318 177.557 176.300 -0.102 0.000 1.077 434 D CA 0.597 54.650 54.000 0.089 0.000 0.842 434 D CB 0.498 41.483 40.800 0.308 0.000 0.947 434 D HN 0.512 nan 8.370 nan 0.000 0.509 435 G N 0.985 109.739 108.800 -0.077 0.000 2.143 435 G HA2 -0.291 3.670 3.960 0.002 0.000 0.249 435 G HA3 -0.291 3.670 3.960 0.002 0.000 0.249 435 G C -0.050 174.716 174.900 -0.224 0.000 0.981 435 G CA -0.085 44.926 45.100 -0.149 0.000 0.665 435 G HN 0.273 nan 8.290 nan 0.000 0.528 436 Y N -0.007 120.311 120.300 0.030 0.000 2.301 436 Y HA 0.610 5.161 4.550 0.001 0.000 0.325 436 Y C 0.634 176.551 175.900 0.029 0.000 1.203 436 Y CA -0.229 57.867 58.100 -0.006 0.000 1.255 436 Y CB 0.800 39.222 38.460 -0.063 0.000 1.232 436 Y HN 0.458 nan 8.280 nan 0.000 0.501 437 Y N -1.079 119.294 120.300 0.122 0.000 2.615 437 Y HA 0.843 5.394 4.550 0.001 0.000 0.341 437 Y C -1.042 174.831 175.900 -0.045 0.000 1.089 437 Y CA -1.433 56.640 58.100 -0.045 0.000 1.049 437 Y CB 1.713 40.124 38.460 -0.082 0.000 1.296 437 Y HN 0.511 nan 8.280 nan 0.000 0.470 438 S N 0.949 116.572 115.700 -0.129 0.000 2.552 438 S HA 0.814 5.285 4.470 0.002 0.000 0.272 438 S C -1.967 172.521 174.600 -0.187 0.000 1.150 438 S CA -0.742 57.399 58.200 -0.099 0.000 0.849 438 S CB 1.405 64.588 63.200 -0.027 0.000 1.113 438 S HN 0.665 nan 8.310 nan 0.000 0.458 439 F N 0.393 120.553 119.950 0.350 0.000 2.613 439 F HA 0.728 5.256 4.527 0.001 0.000 0.314 439 F C 0.208 176.123 175.800 0.192 0.000 1.075 439 F CA -0.754 57.413 58.000 0.278 0.000 0.945 439 F CB 2.105 41.264 39.000 0.266 0.000 1.310 439 F HN 0.703 nan 8.300 nan 0.000 0.467 440 R N 1.241 121.942 120.500 0.336 0.000 2.476 440 R HA 0.694 5.035 4.340 0.002 0.000 0.305 440 R C -1.151 175.271 176.300 0.202 0.000 0.965 440 R CA 0.022 56.247 56.100 0.208 0.000 0.867 440 R CB 2.038 32.404 30.300 0.110 0.000 1.176 440 R HN 0.920 nan 8.270 nan 0.000 0.447 441 T N 2.728 117.399 114.554 0.195 0.000 2.630 441 T HA 0.499 4.850 4.350 0.002 0.000 0.300 441 T C -1.424 173.339 174.700 0.105 0.000 1.261 441 T CA -0.508 61.715 62.100 0.205 0.000 1.060 441 T CB 0.680 69.678 68.868 0.218 0.000 1.670 441 T HN 0.498 nan 8.240 nan 0.000 0.473 442 I N 0.060 120.633 120.570 0.006 0.000 2.693 442 I HA 0.729 4.901 4.170 0.002 0.000 0.303 442 I C -0.291 175.711 176.117 -0.191 0.000 1.025 442 I CA -1.055 60.147 61.300 -0.164 0.000 1.086 442 I CB 1.291 39.083 38.000 -0.347 0.000 1.268 442 I HN 0.562 nan 8.210 nan 0.000 0.440 443 K N 5.278 125.535 120.400 -0.238 0.000 2.383 443 K HA 0.376 4.697 4.320 0.002 0.000 0.286 443 K C -2.308 174.064 176.600 -0.380 0.000 1.051 443 K CA -1.398 54.651 56.287 -0.396 0.000 0.974 443 K CB 0.469 32.663 32.500 -0.510 0.000 0.968 443 K HN 0.525 nan 8.250 nan 0.000 0.475 444 P HA 0.136 nan 4.420 nan 0.000 0.274 444 P C -0.409 176.740 177.300 -0.251 0.000 1.237 444 P CA -0.438 62.493 63.100 -0.281 0.000 0.793 444 P CB 1.102 32.654 31.700 -0.245 0.000 0.977 445 G N 1.110 109.821 108.800 -0.148 0.000 2.410 445 G HA2 0.571 4.532 3.960 0.002 0.000 0.330 445 G HA3 0.571 4.532 3.960 0.002 0.000 0.330 445 G C -2.621 172.310 174.900 0.052 0.000 1.142 445 G CA -1.654 43.414 45.100 -0.053 0.000 0.902 445 G HN 0.329 nan 8.290 nan 0.000 0.491 446 P HA 0.270 nan 4.420 nan 0.000 0.274 446 P C -1.320 176.143 177.300 0.272 0.000 1.264 446 P CA 0.044 63.199 63.100 0.093 0.000 0.795 446 P CB 0.366 32.143 31.700 0.128 0.000 1.064 447 Y N -4.977 115.476 120.300 0.254 0.000 2.565 447 Y HA 0.567 5.119 4.550 0.002 0.000 0.330 447 Y C -3.220 172.550 175.900 -0.217 0.000 1.150 447 Y CA -3.080 55.002 58.100 -0.030 0.000 1.055 447 Y CB 0.175 38.532 38.460 -0.172 0.000 1.337 447 Y HN 0.167 nan 8.280 nan 0.000 0.457 448 P HA 0.240 nan 4.420 nan 0.000 0.276 448 P C -1.090 176.153 177.300 -0.095 0.000 1.244 448 P CA 0.240 62.770 63.100 -0.950 0.000 0.801 448 P CB 1.149 31.995 31.700 -1.424 0.000 1.006 449 W N 0.762 121.847 121.300 -0.357 0.000 3.296 449 W HA 0.391 5.052 4.660 0.001 0.000 0.314 449 W C -1.101 175.344 176.519 -0.123 0.000 1.238 449 W CA -1.159 56.113 57.345 -0.122 0.000 1.193 449 W CB 0.445 29.917 29.460 0.021 0.000 1.383 449 W HN 0.229 nan 8.180 nan 0.000 0.545 450 R N 2.941 123.396 120.500 -0.075 0.000 2.609 450 R HA 0.091 4.432 4.340 0.002 0.000 0.271 450 R C -0.068 176.016 176.300 -0.361 0.000 1.403 450 R CA 0.290 56.267 56.100 -0.206 0.000 1.138 450 R CB -0.017 30.239 30.300 -0.073 0.000 1.142 450 R HN 0.547 nan 8.270 nan 0.000 0.559 451 N N 0.979 119.271 118.700 -0.680 0.000 2.927 451 N HA 0.146 4.887 4.740 0.002 0.000 0.156 451 N C 0.502 175.756 175.510 -0.427 0.000 1.474 451 N CA 0.263 52.871 53.050 -0.736 0.000 1.124 451 N CB 0.231 37.819 38.487 -1.500 0.000 1.132 451 N HN 0.344 nan 8.380 nan 0.000 0.444 452 G N -0.353 108.190 108.800 -0.429 0.000 2.588 452 G HA2 0.336 4.297 3.960 0.002 0.000 0.281 452 G HA3 0.336 4.297 3.960 0.002 0.000 0.281 452 G C -1.803 172.965 174.900 -0.221 0.000 1.236 452 G CA -0.767 44.193 45.100 -0.234 0.000 0.969 452 G HN 0.341 nan 8.290 nan 0.000 0.504 453 P HA -0.021 nan 4.420 nan 0.000 0.222 453 P C 0.504 177.757 177.300 -0.078 0.000 1.147 453 P CA 1.075 64.118 63.100 -0.094 0.000 0.790 453 P CB 0.346 32.015 31.700 -0.051 0.000 0.780 454 N N -0.494 118.169 118.700 -0.061 0.000 2.651 454 N HA 0.072 4.813 4.740 0.002 0.000 0.277 454 N C -1.482 174.070 175.510 0.070 0.000 1.787 454 N CA -0.207 52.866 53.050 0.038 0.000 0.818 454 N CB -0.234 38.338 38.487 0.141 0.000 1.316 454 N HN -0.279 nan 8.380 nan 0.000 0.503 455 D N 0.374 120.678 120.400 -0.160 0.000 2.210 455 D HA 0.352 4.993 4.640 0.002 0.000 0.249 455 D C -0.664 175.541 176.300 -0.158 0.000 1.078 455 D CA 0.307 54.230 54.000 -0.128 0.000 0.875 455 D CB 0.647 41.158 40.800 -0.482 0.000 1.175 455 D HN 0.240 nan 8.370 nan 0.000 0.440 456 W N 1.920 123.330 121.300 0.183 0.000 2.781 456 W HA 0.316 4.978 4.660 0.002 0.000 0.333 456 W C 0.135 176.707 176.519 0.088 0.000 1.047 456 W CA -0.913 56.527 57.345 0.158 0.000 1.236 456 W CB 1.082 30.562 29.460 0.033 0.000 1.394 456 W HN -0.115 nan 8.180 nan 0.000 0.466 457 R N 3.169 123.678 120.500 0.016 0.000 2.491 457 R HA 0.281 4.622 4.340 0.002 0.000 0.283 457 R C -2.178 174.076 176.300 -0.078 0.000 1.072 457 R CA -2.222 53.716 56.100 -0.271 0.000 1.048 457 R CB -0.193 29.625 30.300 -0.803 0.000 0.983 457 R HN 0.120 nan 8.270 nan 0.000 0.450 458 P HA 0.023 nan 4.420 nan 0.000 0.271 458 P C -0.608 176.806 177.300 0.190 0.000 1.233 458 P CA -0.288 62.863 63.100 0.084 0.000 0.789 458 P CB 0.433 32.164 31.700 0.051 0.000 0.951 459 A N 2.284 125.192 122.820 0.146 0.000 2.511 459 A HA 0.355 4.676 4.320 0.002 0.000 0.242 459 A C 0.401 178.154 177.584 0.281 0.000 1.069 459 A CA 0.449 52.541 52.037 0.091 0.000 0.763 459 A CB -0.689 18.274 19.000 -0.061 0.000 1.001 459 A HN 0.818 nan 8.150 nan 0.000 0.498 460 H N -0.342 118.780 119.070 0.085 0.000 3.042 460 H HA 0.614 5.171 4.556 0.002 0.000 0.346 460 H C -1.897 173.306 175.328 -0.208 0.000 1.294 460 H CA -1.088 54.871 56.048 -0.149 0.000 1.141 460 H CB 0.897 30.388 29.762 -0.452 0.000 1.872 460 H HN 0.451 nan 8.280 nan 0.000 0.541 461 I N 2.412 122.808 120.570 -0.290 0.000 2.433 461 I HA 0.190 4.361 4.170 0.002 0.000 0.292 461 I C 0.014 175.866 176.117 -0.441 0.000 1.001 461 I CA -0.716 60.395 61.300 -0.316 0.000 1.119 461 I CB 1.601 39.492 38.000 -0.180 0.000 1.289 461 I HN 0.425 nan 8.210 nan 0.000 0.438 462 H N 5.857 124.580 119.070 -0.579 0.000 2.610 462 H HA 0.357 4.914 4.556 0.002 0.000 0.336 462 H C -1.077 173.756 175.328 -0.826 0.000 1.087 462 H CA 0.254 55.766 56.048 -0.893 0.000 1.405 462 H CB 1.132 29.610 29.762 -2.141 0.000 1.460 462 H HN 0.292 nan 8.280 nan 0.000 0.538 463 F N -0.005 119.704 119.950 -0.403 0.000 2.577 463 F HA 0.477 5.005 4.527 0.003 0.000 0.318 463 F C 0.618 176.443 175.800 0.041 0.000 1.065 463 F CA -0.701 57.213 58.000 -0.143 0.000 0.929 463 F CB 2.406 41.382 39.000 -0.039 0.000 1.237 463 F HN 0.548 nan 8.300 nan 0.000 0.468 464 G N 2.431 111.415 108.800 0.308 0.000 2.666 464 G HA2 0.698 4.659 3.960 0.002 0.000 0.303 464 G HA3 0.698 4.659 3.960 0.002 0.000 0.303 464 G C -1.878 173.152 174.900 0.216 0.000 1.412 464 G CA -0.500 44.763 45.100 0.272 0.000 0.979 464 G HN 0.401 nan 8.290 nan 0.000 0.507 465 I N 1.600 122.276 120.570 0.176 0.000 2.499 465 I HA 0.287 4.458 4.170 0.002 0.000 0.288 465 I C 1.170 177.359 176.117 0.120 0.000 1.048 465 I CA -0.667 60.718 61.300 0.140 0.000 1.062 465 I CB 2.251 40.324 38.000 0.121 0.000 1.238 465 I HN 0.548 nan 8.210 nan 0.000 0.426 466 S N 3.878 119.658 115.700 0.133 0.000 2.341 466 S HA 0.435 4.906 4.470 0.002 0.000 0.216 466 S C 1.153 175.818 174.600 0.109 0.000 1.034 466 S CA 0.473 58.768 58.200 0.159 0.000 0.964 466 S CB -0.631 62.750 63.200 0.301 0.000 0.882 466 S HN 1.481 nan 8.310 nan 0.000 0.469 467 G N 1.899 110.764 108.800 0.108 0.000 2.796 467 G HA2 -0.134 3.827 3.960 0.002 0.000 0.226 467 G HA3 -0.134 3.827 3.960 0.002 0.000 0.226 467 G C -2.057 172.883 174.900 0.065 0.000 1.381 467 G CA -0.279 44.865 45.100 0.073 0.000 0.867 467 G HN 0.361 nan 8.290 nan 0.000 0.552 468 P HA 0.108 nan 4.420 nan 0.000 0.226 468 P C 0.895 178.207 177.300 0.020 0.000 1.153 468 P CA 1.986 65.139 63.100 0.088 0.000 0.777 468 P CB 0.019 31.852 31.700 0.222 0.000 0.794 469 S N -1.627 114.004 115.700 -0.115 0.000 2.643 469 S HA 0.347 4.818 4.470 0.002 0.000 0.270 469 S C 0.795 175.294 174.600 -0.169 0.000 1.166 469 S CA -0.726 57.375 58.200 -0.166 0.000 0.815 469 S CB 0.195 63.200 63.200 -0.326 0.000 1.139 469 S HN -0.011 nan 8.310 nan 0.000 0.472 470 I N -1.280 119.217 120.570 -0.122 0.000 3.001 470 I HA 0.283 4.454 4.170 0.002 0.000 0.268 470 I C 1.948 177.989 176.117 -0.127 0.000 1.267 470 I CA 0.978 62.230 61.300 -0.080 0.000 1.472 470 I CB -0.541 37.438 38.000 -0.036 0.000 1.089 470 I HN 0.655 nan 8.210 nan 0.000 0.468 471 A N 1.737 124.407 122.820 -0.249 0.000 2.016 471 A HA -0.079 4.242 4.320 0.002 0.000 0.217 471 A C 2.401 179.823 177.584 -0.270 0.000 1.162 471 A CA 1.713 53.590 52.037 -0.268 0.000 0.662 471 A CB -0.938 17.850 19.000 -0.353 0.000 0.812 471 A HN 0.618 nan 8.150 nan 0.000 0.450 472 T N -2.449 111.905 114.554 -0.333 0.000 3.057 472 T HA 0.115 4.466 4.350 0.002 0.000 0.254 472 T C 0.895 175.559 174.700 -0.061 0.000 1.094 472 T CA 0.486 62.472 62.100 -0.190 0.000 1.088 472 T CB -0.383 68.362 68.868 -0.205 0.000 0.934 472 T HN 0.301 nan 8.240 nan 0.000 0.497 473 K N 1.677 122.048 120.400 -0.048 0.000 2.511 473 K HA 0.296 4.617 4.320 0.002 0.000 0.280 473 K C -0.782 175.840 176.600 0.037 0.000 1.008 473 K CA -0.250 56.048 56.287 0.018 0.000 1.050 473 K CB -0.046 32.473 32.500 0.032 0.000 0.889 473 K HN 0.369 nan 8.250 nan 0.000 0.484 474 L N 5.102 126.369 121.223 0.074 0.000 2.434 474 L HA 0.595 4.936 4.340 0.002 0.000 0.260 474 L C -1.566 175.384 176.870 0.134 0.000 0.983 474 L CA -0.599 54.299 54.840 0.096 0.000 0.820 474 L CB 1.740 43.865 42.059 0.109 0.000 1.361 474 L HN 0.792 nan 8.230 nan 0.000 0.410 475 I N 3.121 123.776 120.570 0.141 0.000 2.465 475 I HA 0.618 4.790 4.170 0.002 0.000 0.291 475 I C -0.222 175.986 176.117 0.151 0.000 1.014 475 I CA -0.153 61.255 61.300 0.179 0.000 1.093 475 I CB 2.118 40.246 38.000 0.214 0.000 1.267 475 I HN 0.692 nan 8.210 nan 0.000 0.431 476 T N 4.416 119.055 114.554 0.141 0.000 2.618 476 T HA 0.507 4.858 4.350 0.002 0.000 0.293 476 T C -1.810 172.866 174.700 -0.041 0.000 1.093 476 T CA -0.448 61.698 62.100 0.077 0.000 1.061 476 T CB 1.854 70.788 68.868 0.111 0.000 1.498 476 T HN 0.594 nan 8.240 nan 0.000 0.494 477 Q N 1.152 120.840 119.800 -0.186 0.000 2.289 477 Q HA 0.510 4.851 4.340 0.002 0.000 0.270 477 Q C -1.468 174.055 176.000 -0.795 0.000 1.038 477 Q CA -0.592 54.892 55.803 -0.532 0.000 0.812 477 Q CB 2.919 31.222 28.738 -0.725 0.000 1.300 477 Q HN 0.631 nan 8.270 nan 0.000 0.427 478 L N 2.507 123.178 121.223 -0.920 0.000 2.312 478 L HA 0.537 4.878 4.340 0.002 0.000 0.281 478 L C -1.567 174.602 176.870 -1.167 0.000 1.070 478 L CA -0.452 53.650 54.840 -1.231 0.000 0.805 478 L CB 0.509 41.742 42.059 -1.378 0.000 1.174 478 L HN 0.604 nan 8.230 nan 0.000 0.434 479 Y N 3.252 123.218 120.300 -0.558 0.000 2.587 479 Y HA 0.520 5.071 4.550 0.002 0.000 0.337 479 Y C -0.626 174.934 175.900 -0.567 0.000 1.065 479 Y CA -0.637 57.233 58.100 -0.384 0.000 1.126 479 Y CB 1.595 39.943 38.460 -0.187 0.000 1.279 479 Y HN 0.358 nan 8.280 nan 0.000 0.489 480 F N 0.260 120.208 119.950 -0.004 0.000 2.443 480 F HA 0.278 4.806 4.527 0.001 0.000 0.335 480 F C 0.431 176.254 175.800 0.039 0.000 1.104 480 F CA -1.212 56.732 58.000 -0.093 0.000 1.013 480 F CB 1.176 40.019 39.000 -0.261 0.000 1.136 480 F HN 0.425 nan 8.300 nan 0.000 0.470 481 E N 1.716 122.082 120.200 0.277 0.000 2.652 481 E HA 0.194 4.546 4.350 0.002 0.000 0.255 481 E C 1.183 177.894 176.600 0.185 0.000 0.952 481 E CA 1.193 57.730 56.400 0.228 0.000 0.947 481 E CB 0.140 30.006 29.700 0.277 0.000 0.912 481 E HN 0.933 nan 8.360 nan 0.000 0.489 482 G N 4.189 113.057 108.800 0.114 0.000 2.205 482 G HA2 -0.305 3.656 3.960 0.002 0.000 0.261 482 G HA3 -0.305 3.656 3.960 0.002 0.000 0.261 482 G C 0.127 175.059 174.900 0.053 0.000 0.980 482 G CA 0.167 45.312 45.100 0.074 0.000 0.632 482 G HN 0.735 nan 8.290 nan 0.000 0.533 483 D N 1.754 122.196 120.400 0.070 0.000 2.479 483 D HA 0.174 4.815 4.640 0.002 0.000 0.257 483 D C 0.203 176.505 176.300 0.003 0.000 1.230 483 D CA -0.718 53.307 54.000 0.042 0.000 0.912 483 D CB 1.141 41.990 40.800 0.083 0.000 1.130 483 D HN 0.284 nan 8.370 nan 0.000 0.515 484 P HA -0.095 nan 4.420 nan 0.000 0.226 484 P C 1.702 178.980 177.300 -0.037 0.000 1.153 484 P CA 0.478 63.561 63.100 -0.027 0.000 0.777 484 P CB 0.367 32.047 31.700 -0.033 0.000 0.794 485 L N -0.944 120.259 121.223 -0.034 0.000 2.291 485 L HA -0.065 4.276 4.340 0.002 0.000 0.214 485 L C 2.659 179.490 176.870 -0.065 0.000 1.120 485 L CA 0.560 55.383 54.840 -0.028 0.000 0.799 485 L CB -0.694 41.365 42.059 0.000 0.000 0.925 485 L HN -0.139 nan 8.230 nan 0.000 0.446 486 I N 0.880 121.390 120.570 -0.100 0.000 2.068 486 I HA -0.268 3.903 4.170 0.002 0.000 0.238 486 I C -0.295 175.713 176.117 -0.180 0.000 1.046 486 I CA 1.743 62.924 61.300 -0.198 0.000 1.306 486 I CB -1.653 36.229 38.000 -0.197 0.000 1.023 486 I HN 0.256 nan 8.210 nan 0.000 0.399 487 P HA -0.108 nan 4.420 nan 0.000 0.234 487 P C 1.266 178.527 177.300 -0.066 0.000 1.167 487 P CA 1.495 64.541 63.100 -0.090 0.000 0.763 487 P CB -0.087 31.576 31.700 -0.062 0.000 0.835 488 M N -2.097 117.472 119.600 -0.052 0.000 2.382 488 M HA 0.108 4.590 4.480 0.002 0.000 0.247 488 M C 0.907 177.208 176.300 0.002 0.000 1.104 488 M CA -0.064 55.227 55.300 -0.014 0.000 1.030 488 M CB -0.070 32.537 32.600 0.012 0.000 1.424 488 M HN -0.131 nan 8.290 nan 0.000 0.486 489 C N 3.945 123.224 119.300 -0.036 0.000 2.566 489 C HA 0.220 4.681 4.460 0.002 0.000 0.393 489 C C -1.041 173.933 174.990 -0.027 0.000 1.309 489 C CA -1.474 57.533 59.018 -0.018 0.000 1.801 489 C CB 0.387 28.057 27.740 -0.117 0.000 2.493 489 C HN 0.255 nan 8.230 nan 0.000 0.575 490 P HA -0.066 nan 4.420 nan 0.000 0.218 490 P C 1.460 178.754 177.300 -0.010 0.000 1.149 490 P CA 1.450 64.590 63.100 0.067 0.000 0.817 490 P CB 0.054 31.846 31.700 0.154 0.000 0.785 491 I N -1.123 119.365 120.570 -0.137 0.000 2.202 491 I HA -0.185 3.986 4.170 0.002 0.000 0.242 491 I C 2.205 178.207 176.117 -0.192 0.000 1.091 491 I CA 1.182 62.282 61.300 -0.334 0.000 1.368 491 I CB -0.594 37.066 38.000 -0.567 0.000 1.058 491 I HN -0.190 nan 8.210 nan 0.000 0.410 492 V N 0.848 120.632 119.914 -0.216 0.000 2.255 492 V HA -0.307 3.815 4.120 0.002 0.000 0.247 492 V C 2.176 178.177 176.094 -0.155 0.000 1.051 492 V CA 1.845 63.997 62.300 -0.247 0.000 1.018 492 V CB -0.712 30.860 31.823 -0.419 0.000 0.641 492 V HN 0.378 nan 8.190 nan 0.000 0.445 493 K N 0.918 121.248 120.400 -0.117 0.000 2.585 493 K HA -0.098 4.223 4.320 0.002 0.000 0.194 493 K C 2.159 178.738 176.600 -0.036 0.000 1.037 493 K CA 1.192 57.436 56.287 -0.071 0.000 0.964 493 K CB -0.267 32.206 32.500 -0.044 0.000 0.787 493 K HN 0.689 nan 8.250 nan 0.000 0.488 494 S N 0.626 116.309 115.700 -0.027 0.000 2.447 494 S HA -0.072 4.399 4.470 0.002 0.000 0.233 494 S C 0.879 175.474 174.600 -0.008 0.000 1.006 494 S CA 0.414 58.628 58.200 0.024 0.000 0.957 494 S CB -0.358 62.884 63.200 0.070 0.000 0.773 494 S HN 0.155 nan 8.310 nan 0.000 0.507 495 I N 1.993 122.528 120.570 -0.060 0.000 2.322 495 I HA 0.310 4.481 4.170 0.002 0.000 0.292 495 I C 1.418 177.467 176.117 -0.113 0.000 1.060 495 I CA -0.313 60.920 61.300 -0.111 0.000 1.309 495 I CB 1.176 39.064 38.000 -0.187 0.000 1.415 495 I HN 0.209 nan 8.210 nan 0.000 0.492 496 A N 5.410 128.176 122.820 -0.090 0.000 1.969 496 A HA -0.149 4.172 4.320 0.002 0.000 0.218 496 A C 1.116 178.647 177.584 -0.089 0.000 1.169 496 A CA 0.956 52.954 52.037 -0.064 0.000 0.635 496 A CB -0.395 18.592 19.000 -0.022 0.000 0.810 496 A HN 0.817 nan 8.150 nan 0.000 0.445 497 N N 0.169 118.776 118.700 -0.155 0.000 2.419 497 N HA 0.219 4.960 4.740 0.002 0.000 0.264 497 N C -1.685 173.696 175.510 -0.216 0.000 1.031 497 N CA -1.786 51.168 53.050 -0.160 0.000 0.951 497 N CB 1.607 39.995 38.487 -0.165 0.000 1.101 497 N HN -0.001 nan 8.380 nan 0.000 0.488 498 P HA -0.175 nan 4.420 nan 0.000 0.218 498 P C 0.247 177.480 177.300 -0.112 0.000 1.148 498 P CA 1.403 64.439 63.100 -0.106 0.000 0.822 498 P CB 0.316 31.984 31.700 -0.054 0.000 0.784 499 E N 0.258 120.408 120.200 -0.083 0.000 2.153 499 E HA -0.099 4.252 4.350 0.002 0.000 0.194 499 E C 2.301 178.811 176.600 -0.150 0.000 0.988 499 E CA 1.209 57.606 56.400 -0.004 0.000 0.811 499 E CB -0.525 29.285 29.700 0.183 0.000 0.746 499 E HN 0.235 nan 8.360 nan 0.000 0.466 500 A N 0.719 123.168 122.820 -0.617 0.000 1.929 500 A HA -0.108 4.213 4.320 0.002 0.000 0.216 500 A C 2.455 179.794 177.584 -0.410 0.000 1.176 500 A CA 0.865 52.300 52.037 -1.003 0.000 0.628 500 A CB -0.517 17.500 19.000 -1.639 0.000 0.816 500 A HN 0.121 nan 8.150 nan 0.000 0.444 501 V N 0.296 120.036 119.914 -0.290 0.000 2.332 501 V HA -0.287 3.834 4.120 0.002 0.000 0.248 501 V C 2.695 178.752 176.094 -0.061 0.000 1.055 501 V CA 2.061 64.267 62.300 -0.156 0.000 1.038 501 V CB -0.754 30.977 31.823 -0.153 0.000 0.651 501 V HN 0.545 nan 8.190 nan 0.000 0.450 502 Q N -0.308 119.464 119.800 -0.047 0.000 2.181 502 Q HA -0.249 4.092 4.340 0.002 0.000 0.205 502 Q C 2.235 178.269 176.000 0.057 0.000 0.980 502 Q CA 1.532 57.345 55.803 0.016 0.000 0.862 502 Q CB -0.426 28.329 28.738 0.028 0.000 0.905 502 Q HN 0.694 nan 8.270 nan 0.000 0.429 503 Q N -0.148 119.683 119.800 0.052 0.000 2.291 503 Q HA -0.047 4.294 4.340 0.002 0.000 0.206 503 Q C 1.737 177.821 176.000 0.141 0.000 0.976 503 Q CA 0.638 56.489 55.803 0.080 0.000 0.875 503 Q CB 0.098 28.894 28.738 0.096 0.000 0.927 503 Q HN 0.384 nan 8.270 nan 0.000 0.450 504 L N 0.343 121.666 121.223 0.166 0.000 2.592 504 L HA 0.178 4.519 4.340 0.002 0.000 0.227 504 L C 0.517 177.519 176.870 0.219 0.000 1.127 504 L CA -0.119 54.885 54.840 0.275 0.000 0.884 504 L CB 0.239 42.445 42.059 0.246 0.000 1.065 504 L HN 0.087 nan 8.230 nan 0.000 0.457 505 I N 1.097 121.776 120.570 0.181 0.000 2.304 505 I HA 0.268 4.439 4.170 0.002 0.000 0.291 505 I C 0.646 176.839 176.117 0.127 0.000 1.018 505 I CA -0.403 60.962 61.300 0.109 0.000 1.260 505 I CB 1.199 39.257 38.000 0.098 0.000 1.390 505 I HN -0.038 nan 8.210 nan 0.000 0.475 506 A N 8.138 130.963 122.820 0.009 0.000 2.440 506 A HA 0.364 4.685 4.320 0.002 0.000 0.251 506 A C 0.041 177.803 177.584 0.296 0.000 1.089 506 A CA -0.419 51.703 52.037 0.141 0.000 0.779 506 A CB 0.294 19.246 19.000 -0.080 0.000 1.022 506 A HN 0.608 nan 8.150 nan 0.000 0.492 507 K N 1.964 122.532 120.400 0.279 0.000 2.138 507 K HA 0.349 4.670 4.320 0.002 0.000 0.263 507 K C -0.584 176.040 176.600 0.040 0.000 0.965 507 K CA -0.860 55.541 56.287 0.190 0.000 0.868 507 K CB 1.795 34.354 32.500 0.098 0.000 1.083 507 K HN 0.579 nan 8.250 nan 0.000 0.443 508 L N 2.097 123.242 121.223 -0.130 0.000 2.499 508 L HA -0.004 4.337 4.340 0.002 0.000 0.273 508 L C -0.220 176.496 176.870 -0.258 0.000 1.195 508 L CA 0.833 55.373 54.840 -0.500 0.000 0.882 508 L CB 0.038 41.923 42.059 -0.290 0.000 1.133 508 L HN 0.523 nan 8.230 nan 0.000 0.483 509 D N 4.845 125.074 120.400 -0.286 0.000 2.404 509 D HA 0.176 4.817 4.640 0.002 0.000 0.267 509 D C 0.819 177.054 176.300 -0.108 0.000 1.194 509 D CA -0.370 53.551 54.000 -0.130 0.000 0.910 509 D CB 0.687 41.443 40.800 -0.074 0.000 1.090 509 D HN 0.475 nan 8.370 nan 0.000 0.511 510 M N 1.198 120.746 119.600 -0.088 0.000 2.213 510 M HA -0.112 4.369 4.480 0.002 0.000 0.263 510 M C 1.292 177.567 176.300 -0.043 0.000 1.062 510 M CA 0.902 56.165 55.300 -0.062 0.000 1.105 510 M CB -0.694 31.877 32.600 -0.048 0.000 1.385 510 M HN 0.372 nan 8.290 nan 0.000 0.417 511 N N 0.443 119.120 118.700 -0.039 0.000 2.223 511 N HA -0.146 4.595 4.740 0.002 0.000 0.185 511 N C 1.214 176.705 175.510 -0.031 0.000 1.016 511 N CA 1.067 54.098 53.050 -0.031 0.000 0.863 511 N CB -0.431 38.039 38.487 -0.029 0.000 0.983 511 N HN 0.382 nan 8.380 nan 0.000 0.429 512 N N 0.291 118.972 118.700 -0.033 0.000 2.299 512 N HA 0.148 4.889 4.740 0.002 0.000 0.187 512 N C -0.243 175.259 175.510 -0.012 0.000 1.099 512 N CA -0.162 52.873 53.050 -0.026 0.000 0.867 512 N CB 0.271 38.744 38.487 -0.023 0.000 0.974 512 N HN 0.148 nan 8.380 nan 0.000 0.477 513 A N 0.168 122.978 122.820 -0.016 0.000 2.386 513 A HA 0.325 4.646 4.320 0.002 0.000 0.248 513 A C -0.176 177.408 177.584 -0.000 0.000 1.082 513 A CA -0.213 51.821 52.037 -0.005 0.000 0.789 513 A CB 0.154 19.144 19.000 -0.016 0.000 1.025 513 A HN 0.245 nan 8.150 nan 0.000 0.490 514 N N 1.859 120.565 118.700 0.009 0.000 2.485 514 N HA 0.391 5.132 4.740 0.002 0.000 0.243 514 N C -2.869 172.644 175.510 0.006 0.000 0.987 514 N CA -1.496 51.559 53.050 0.009 0.000 0.940 514 N CB 1.034 39.531 38.487 0.016 0.000 1.122 514 N HN 0.284 nan 8.380 nan 0.000 0.509 515 P HA 0.004 nan 4.420 nan 0.000 0.264 515 P C 0.457 177.759 177.300 0.002 0.000 1.183 515 P CA 0.139 63.239 63.100 0.000 0.000 0.763 515 P CB 0.406 32.105 31.700 -0.002 0.000 0.807 516 M N -0.703 118.898 119.600 0.002 0.000 2.818 516 M HA -0.242 4.239 4.480 0.002 0.000 0.194 516 M C 0.187 176.490 176.300 0.005 0.000 0.586 516 M CA 1.321 56.622 55.300 0.002 0.000 0.664 516 M CB -2.186 30.415 32.600 0.002 0.000 2.418 516 M HN 0.497 nan 8.290 nan 0.000 0.517 517 D N -0.364 120.041 120.400 0.008 0.000 3.001 517 D HA 0.277 4.919 4.640 0.002 0.000 0.183 517 D C 0.116 176.426 176.300 0.017 0.000 1.502 517 D CA 1.585 55.592 54.000 0.012 0.000 1.490 517 D CB 0.756 41.565 40.800 0.015 0.000 1.274 517 D HN 0.587 nan 8.370 nan 0.000 0.269 518 C N 0.809 120.123 119.300 0.023 0.000 3.173 518 C HA 0.796 5.257 4.460 0.002 0.000 0.310 518 C C 0.015 175.027 174.990 0.036 0.000 1.306 518 C CA -1.203 57.836 59.018 0.035 0.000 1.426 518 C CB 0.423 28.194 27.740 0.050 0.000 1.800 518 C HN 0.359 nan 8.230 nan 0.000 0.470 519 L N 1.651 122.904 121.223 0.051 0.000 2.472 519 L HA 0.819 5.160 4.340 0.002 0.000 0.256 519 L C 0.648 177.561 176.870 0.071 0.000 1.111 519 L CA -0.093 54.769 54.840 0.038 0.000 0.800 519 L CB 1.266 43.354 42.059 0.048 0.000 1.286 519 L HN 1.108 nan 8.230 nan 0.000 0.479 520 A N -0.107 122.715 122.820 0.004 0.000 2.549 520 A HA 0.694 5.015 4.320 0.002 0.000 0.297 520 A C -1.990 175.512 177.584 -0.136 0.000 1.061 520 A CA -0.349 51.718 52.037 0.049 0.000 0.690 520 A CB 1.227 20.248 19.000 0.035 0.000 1.287 520 A HN 0.468 nan 8.150 nan 0.000 0.402 521 Y N 0.050 120.435 120.300 0.141 0.000 2.446 521 Y HA 0.703 5.254 4.550 0.001 0.000 0.345 521 Y C 0.294 176.275 175.900 0.135 0.000 0.984 521 Y CA -0.421 57.770 58.100 0.152 0.000 1.058 521 Y CB 2.239 40.826 38.460 0.211 0.000 1.220 521 Y HN 0.772 nan 8.280 nan 0.000 0.455 522 R N 2.869 123.508 120.500 0.231 0.000 2.343 522 R HA 0.525 4.866 4.340 0.002 0.000 0.320 522 R C -2.263 174.203 176.300 0.278 0.000 0.956 522 R CA -0.504 55.706 56.100 0.183 0.000 0.836 522 R CB 0.379 30.736 30.300 0.095 0.000 1.151 522 R HN 0.542 nan 8.270 nan 0.000 0.450 523 F N 4.409 124.399 119.950 0.067 0.000 2.716 523 F HA 0.416 4.944 4.527 0.001 0.000 0.354 523 F C -1.258 174.576 175.800 0.057 0.000 1.168 523 F CA -0.970 57.047 58.000 0.029 0.000 1.045 523 F CB 1.139 40.116 39.000 -0.038 0.000 1.311 523 F HN 0.542 nan 8.300 nan 0.000 0.477 524 D N 6.185 126.397 120.400 -0.314 0.000 2.210 524 D HA 0.486 5.127 4.640 0.002 0.000 0.249 524 D C -0.275 175.684 176.300 -0.569 0.000 1.062 524 D CA 0.186 54.007 54.000 -0.299 0.000 0.891 524 D CB 2.265 42.972 40.800 -0.155 0.000 1.186 524 D HN 0.406 nan 8.370 nan 0.000 0.432 525 I N 1.082 121.424 120.570 -0.380 0.000 2.465 525 I HA 0.260 4.431 4.170 0.002 0.000 0.291 525 I C -0.543 175.476 176.117 -0.162 0.000 1.014 525 I CA -0.956 60.138 61.300 -0.344 0.000 1.093 525 I CB 2.162 39.997 38.000 -0.275 0.000 1.267 525 I HN -0.081 nan 8.210 nan 0.000 0.431 526 V N 6.928 126.770 119.914 -0.120 0.000 2.357 526 V HA 0.446 4.567 4.120 0.002 0.000 0.284 526 V C 0.080 176.167 176.094 -0.013 0.000 1.018 526 V CA -0.529 61.735 62.300 -0.060 0.000 0.841 526 V CB 1.280 33.065 31.823 -0.062 0.000 0.991 526 V HN 0.479 nan 8.190 nan 0.000 0.437 527 L N 3.961 125.189 121.223 0.008 0.000 2.375 527 L HA 0.611 4.952 4.340 0.002 0.000 0.268 527 L C 0.716 177.619 176.870 0.056 0.000 1.058 527 L CA -0.985 53.882 54.840 0.045 0.000 0.803 527 L CB 1.054 43.146 42.059 0.055 0.000 1.212 527 L HN 0.529 nan 8.230 nan 0.000 0.451 528 R N 0.485 121.037 120.500 0.086 0.000 2.638 528 R HA 0.071 4.412 4.340 0.002 0.000 0.268 528 R C 0.362 176.760 176.300 0.164 0.000 1.006 528 R CA 0.068 56.235 56.100 0.111 0.000 1.088 528 R CB 0.013 30.408 30.300 0.158 0.000 0.950 528 R HN 0.827 nan 8.270 nan 0.000 0.419 529 G N 1.794 110.615 108.800 0.033 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 -0.596 174.459 174.900 0.259 0.000 1.298 529 G CA -0.308 44.789 45.100 -0.004 0.000 0.878 529 G HN 0.544 nan 8.290 nan 0.000 0.542 530 Q N 1.072 121.055 119.800 0.306 0.000 2.325 530 Q HA 0.480 4.822 4.340 0.002 0.000 0.262 530 Q C 0.250 176.204 176.000 -0.076 0.000 0.968 530 Q CA -0.818 54.936 55.803 -0.082 0.000 0.877 530 Q CB 0.992 29.674 28.738 -0.093 0.000 1.253 530 Q HN 0.785 nan 8.270 nan 0.000 0.448 531 R N 0.209 120.574 120.500 -0.225 0.000 2.912 531 R HA 0.758 5.099 4.340 0.002 0.000 0.262 531 R C -1.057 175.089 176.300 -0.257 0.000 1.057 531 R CA -0.862 55.097 56.100 -0.234 0.000 0.981 531 R CB 0.707 30.908 30.300 -0.165 0.000 1.201 531 R HN 0.333 nan 8.270 nan 0.000 0.484 532 K N 0.461 120.736 120.400 -0.207 0.000 2.185 532 K HA 0.260 4.582 4.320 0.002 0.000 0.271 532 K C 0.261 176.731 176.600 -0.217 0.000 1.013 532 K CA -0.067 56.114 56.287 -0.176 0.000 0.943 532 K CB 0.448 32.873 32.500 -0.125 0.000 0.998 532 K HN 0.779 nan 8.250 nan 0.000 0.468 533 T N -0.203 114.234 114.554 -0.194 0.000 2.898 533 T HA 0.478 4.829 4.350 0.002 0.000 0.301 533 T C 0.021 174.616 174.700 -0.175 0.000 1.049 533 T CA 0.167 62.133 62.100 -0.223 0.000 1.095 533 T CB 0.048 68.841 68.868 -0.125 0.000 0.976 533 T HN 1.097 nan 8.240 nan 0.000 0.539 534 H N -0.638 118.410 119.070 -0.038 0.000 2.974 534 H HA 0.484 5.041 4.556 0.002 0.000 0.366 534 H C -0.396 174.962 175.328 0.051 0.000 1.155 534 H CA -2.366 53.620 56.048 -0.103 0.000 1.186 534 H CB -0.132 29.577 29.762 -0.087 0.000 1.799 534 H HN 0.565 nan 8.280 nan 0.000 0.541 535 F N -0.780 119.278 119.950 0.181 0.000 3.105 535 F HA -0.274 4.254 4.527 0.002 0.000 0.280 535 F C 0.761 176.612 175.800 0.084 0.000 0.894 535 F CA 1.251 59.312 58.000 0.103 0.000 0.992 535 F CB -1.716 37.337 39.000 0.087 0.000 1.047 535 F HN 0.751 nan 8.300 nan 0.000 0.607 536 E N 0.000 120.298 120.200 0.163 0.000 2.725 536 E HA 0.000 4.351 4.350 0.002 0.000 0.291 536 E CA 0.000 56.464 56.400 0.106 0.000 0.976 536 E CB 0.000 29.726 29.700 0.044 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440