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 3pci_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 63.098 63.100 -0.003 0.000 0.800 301 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 302 A N -0.396 122.423 122.820 -0.002 0.000 2.498 302 A HA 0.542 4.863 4.320 0.002 0.000 0.239 302 A C 0.402 177.991 177.584 0.008 0.000 1.068 302 A CA 0.969 53.008 52.037 0.004 0.000 0.766 302 A CB -0.653 18.349 19.000 0.003 0.000 1.003 302 A HN 0.929 nan 8.150 nan 0.000 0.497 303 Q N 1.101 120.908 119.800 0.012 0.000 2.340 303 Q HA 0.486 4.827 4.340 0.002 0.000 0.268 303 Q C -0.616 175.393 176.000 0.015 0.000 1.031 303 Q CA -0.284 55.524 55.803 0.009 0.000 0.804 303 Q CB 1.217 29.956 28.738 0.001 0.000 1.286 303 Q HN 0.852 nan 8.270 nan 0.000 0.448 304 D N 1.161 121.568 120.400 0.012 0.000 2.600 304 D HA 0.063 4.704 4.640 0.002 0.000 0.226 304 D C 0.430 176.725 176.300 -0.009 0.000 1.119 304 D CA 0.327 54.335 54.000 0.013 0.000 1.051 304 D CB -0.068 40.742 40.800 0.016 0.000 1.106 304 D HN 0.665 nan 8.370 nan 0.000 0.491 305 N N -0.552 118.135 118.700 -0.021 0.000 2.414 305 N HA 0.042 4.783 4.740 0.002 0.000 0.177 305 N C 0.124 175.576 175.510 -0.097 0.000 1.062 305 N CA -0.268 52.750 53.050 -0.053 0.000 0.890 305 N CB 0.377 38.836 38.487 -0.047 0.000 1.070 305 N HN -0.059 nan 8.380 nan 0.000 0.454 306 S N 0.090 115.719 115.700 -0.119 0.000 2.654 306 S HA 0.526 4.997 4.470 0.002 0.000 0.283 306 S C -0.351 174.087 174.600 -0.269 0.000 1.180 306 S CA -0.782 57.263 58.200 -0.258 0.000 1.021 306 S CB 1.300 64.266 63.200 -0.389 0.000 1.018 306 S HN 0.108 nan 8.310 nan 0.000 0.532 307 R N 0.718 120.973 120.500 -0.409 0.000 2.750 307 R HA 0.522 4.863 4.340 0.002 0.000 0.281 307 R C -1.688 174.348 176.300 -0.439 0.000 0.972 307 R CA -0.454 55.492 56.100 -0.257 0.000 0.912 307 R CB 1.218 31.430 30.300 -0.147 0.000 1.187 307 R HN 0.517 nan 8.270 nan 0.000 0.464 308 F N 0.393 120.359 119.950 0.027 0.000 2.482 308 F HA 0.303 4.831 4.527 0.001 0.000 0.331 308 F C 0.568 176.393 175.800 0.042 0.000 1.115 308 F CA -1.024 57.004 58.000 0.046 0.000 0.955 308 F CB 1.685 40.709 39.000 0.040 0.000 1.136 308 F HN 0.023 nan 8.300 nan 0.000 0.452 309 V N 5.102 125.136 119.914 0.201 0.000 2.644 309 V HA -0.100 4.021 4.120 0.002 0.000 0.305 309 V C 0.660 176.817 176.094 0.106 0.000 1.053 309 V CA -0.178 62.184 62.300 0.103 0.000 1.186 309 V CB -0.366 31.463 31.823 0.010 0.000 0.895 309 V HN 0.350 nan 8.190 nan 0.000 0.490 310 I N 5.210 125.827 120.570 0.079 0.000 2.775 310 I HA 0.042 4.212 4.170 0.002 0.000 0.290 310 I C 1.083 177.241 176.117 0.068 0.000 1.203 310 I CA 0.485 61.829 61.300 0.073 0.000 1.433 310 I CB -0.424 37.611 38.000 0.059 0.000 1.354 310 I HN 0.651 nan 8.210 nan 0.000 0.579 311 R N 3.429 123.980 120.500 0.084 0.000 2.590 311 R HA -0.005 4.336 4.340 0.002 0.000 0.274 311 R C -0.060 176.322 176.300 0.137 0.000 1.061 311 R CA -0.178 55.998 56.100 0.125 0.000 1.081 311 R CB 0.288 30.650 30.300 0.104 0.000 0.984 311 R HN 0.476 nan 8.270 nan 0.000 0.448 312 D N 2.621 123.131 120.400 0.183 0.000 2.411 312 D HA 0.065 4.706 4.640 0.002 0.000 0.225 312 D C 0.341 176.815 176.300 0.290 0.000 1.156 312 D CA -0.097 54.002 54.000 0.165 0.000 0.874 312 D CB 0.675 41.522 40.800 0.078 0.000 1.034 312 D HN 0.390 nan 8.370 nan 0.000 0.502 313 R N 2.515 123.143 120.500 0.213 0.000 2.323 313 R HA 0.083 4.424 4.340 0.002 0.000 0.198 313 R C 0.870 177.283 176.300 0.187 0.000 0.988 313 R CA 0.211 56.435 56.100 0.207 0.000 1.041 313 R CB 0.296 30.671 30.300 0.126 0.000 0.926 313 R HN 0.347 nan 8.270 nan 0.000 0.476 314 N N -0.471 118.342 118.700 0.187 0.000 2.356 314 N HA -0.104 4.637 4.740 0.002 0.000 0.178 314 N C 0.945 176.584 175.510 0.215 0.000 1.075 314 N CA 0.471 53.619 53.050 0.163 0.000 0.889 314 N CB 0.182 38.744 38.487 0.126 0.000 0.999 314 N HN 0.392 nan 8.380 nan 0.000 0.464 315 W N 1.984 123.288 121.300 0.007 0.000 2.525 315 W HA 0.023 4.682 4.660 -0.001 0.000 0.288 315 W C 0.359 176.816 176.519 -0.103 0.000 1.200 315 W CA 0.639 57.941 57.345 -0.072 0.000 1.349 315 W CB -0.055 29.325 29.460 -0.132 0.000 1.102 315 W HN -0.007 nan 8.180 nan 0.000 0.558 316 H N 1.401 120.563 119.070 0.154 0.000 2.607 316 H HA 0.122 4.679 4.556 0.002 0.000 0.367 316 H C -1.789 173.546 175.328 0.011 0.000 1.181 316 H CA -0.927 55.148 56.048 0.046 0.000 1.402 316 H CB 0.155 29.973 29.762 0.093 0.000 1.474 316 H HN -0.138 nan 8.280 nan 0.000 0.596 317 P HA 0.034 nan 4.420 nan 0.000 0.271 317 P C 0.066 177.430 177.300 0.106 0.000 1.218 317 P CA -0.342 62.806 63.100 0.081 0.000 0.780 317 P CB 1.180 32.923 31.700 0.070 0.000 0.901 318 K N 1.227 121.677 120.400 0.082 0.000 2.120 318 K HA 0.309 4.630 4.320 0.002 0.000 0.245 318 K C 1.498 178.141 176.600 0.071 0.000 1.024 318 K CA -0.343 55.988 56.287 0.073 0.000 0.906 318 K CB 0.409 32.944 32.500 0.059 0.000 1.051 318 K HN 0.433 nan 8.250 nan 0.000 0.491 319 A N 1.108 123.961 122.820 0.055 0.000 1.872 319 A HA -0.086 4.235 4.320 0.002 0.000 0.214 319 A C 0.847 178.453 177.584 0.038 0.000 1.187 319 A CA 0.926 52.990 52.037 0.045 0.000 0.614 319 A CB -0.180 18.837 19.000 0.028 0.000 0.826 319 A HN 0.433 nan 8.150 nan 0.000 0.442 320 L N 2.069 123.312 121.223 0.033 0.000 2.268 320 L HA 0.440 4.781 4.340 0.002 0.000 0.289 320 L C -0.169 176.726 176.870 0.041 0.000 1.064 320 L CA 0.724 55.578 54.840 0.024 0.000 0.824 320 L CB 0.623 42.691 42.059 0.014 0.000 1.202 320 L HN 0.237 nan 8.230 nan 0.000 0.433 321 T N 2.655 117.241 114.554 0.054 0.000 3.209 321 T HA 0.388 4.739 4.350 0.002 0.000 0.366 321 T C -1.972 172.781 174.700 0.089 0.000 1.293 321 T CA -1.419 60.732 62.100 0.085 0.000 1.417 321 T CB 0.867 69.813 68.868 0.130 0.000 1.013 321 T HN 0.366 nan 8.240 nan 0.000 0.572 322 P HA -0.150 nan 4.420 nan 0.000 0.218 322 P C 1.059 178.395 177.300 0.059 0.000 1.150 322 P CA 1.176 64.296 63.100 0.035 0.000 0.841 322 P CB 0.151 31.860 31.700 0.016 0.000 0.784 323 D N -2.208 118.244 120.400 0.086 0.000 2.218 323 D HA -0.155 4.486 4.640 0.002 0.000 0.204 323 D C 0.628 177.035 176.300 0.178 0.000 0.976 323 D CA 0.893 54.949 54.000 0.094 0.000 0.853 323 D CB -0.626 40.218 40.800 0.073 0.000 0.939 323 D HN 0.233 nan 8.370 nan 0.000 0.481 324 Y N 2.712 123.053 120.300 0.067 0.000 2.691 324 Y HA 0.146 4.697 4.550 0.002 0.000 0.338 324 Y C 1.093 177.045 175.900 0.087 0.000 1.148 324 Y CA -1.049 57.132 58.100 0.135 0.000 1.430 324 Y CB -0.405 38.146 38.460 0.152 0.000 1.303 324 Y HN -0.235 nan 8.280 nan 0.000 0.499 325 K N 1.417 121.876 120.400 0.097 0.000 2.052 325 K HA -0.233 4.088 4.320 0.002 0.000 0.215 325 K C 1.660 178.156 176.600 -0.173 0.000 1.053 325 K CA 2.528 58.784 56.287 -0.052 0.000 0.934 325 K CB -0.210 32.263 32.500 -0.044 0.000 0.717 325 K HN 0.524 nan 8.250 nan 0.000 0.450 326 T N 0.690 115.071 114.554 -0.289 0.000 2.929 326 T HA -0.141 4.210 4.350 0.002 0.000 0.271 326 T C 1.997 176.471 174.700 -0.376 0.000 1.085 326 T CA 1.516 63.436 62.100 -0.301 0.000 1.125 326 T CB -0.286 68.456 68.868 -0.210 0.000 0.874 326 T HN 0.436 nan 8.240 nan 0.000 0.494 327 S N 1.019 116.380 115.700 -0.565 0.000 2.447 327 S HA -0.011 4.460 4.470 0.002 0.000 0.233 327 S C 1.979 176.489 174.600 -0.149 0.000 1.006 327 S CA 0.418 58.420 58.200 -0.330 0.000 0.957 327 S CB -0.689 62.352 63.200 -0.265 0.000 0.773 327 S HN 0.532 nan 8.310 nan 0.000 0.507 328 I N 1.927 122.421 120.570 -0.127 0.000 2.142 328 I HA -0.116 4.055 4.170 0.002 0.000 0.240 328 I C 2.982 179.066 176.117 -0.055 0.000 1.078 328 I CA 1.458 62.717 61.300 -0.069 0.000 1.343 328 I CB -0.542 37.426 38.000 -0.054 0.000 1.046 328 I HN 0.467 nan 8.210 nan 0.000 0.405 329 A N 0.327 123.110 122.820 -0.062 0.000 2.169 329 A HA 0.027 4.348 4.320 0.002 0.000 0.212 329 A C 1.849 179.408 177.584 -0.043 0.000 1.153 329 A CA 0.545 52.556 52.037 -0.045 0.000 0.756 329 A CB -0.272 18.703 19.000 -0.040 0.000 0.813 329 A HN 0.361 nan 8.150 nan 0.000 0.471 330 R N 0.456 120.922 120.500 -0.057 0.000 2.633 330 R HA 0.184 4.525 4.340 0.002 0.000 0.348 330 R C -0.482 175.799 176.300 -0.031 0.000 1.100 330 R CA 0.431 56.505 56.100 -0.044 0.000 1.068 330 R CB 0.349 30.620 30.300 -0.049 0.000 1.351 330 R HN 0.455 nan 8.270 nan 0.000 0.575 331 S N -0.019 115.665 115.700 -0.027 0.000 2.513 331 S HA 0.621 5.092 4.470 0.002 0.000 0.299 331 S C -2.604 171.992 174.600 -0.006 0.000 1.087 331 S CA -1.755 56.437 58.200 -0.012 0.000 1.012 331 S CB 2.198 65.392 63.200 -0.011 0.000 1.044 331 S HN -0.147 nan 8.310 nan 0.000 0.485 332 P HA 0.416 nan 4.420 nan 0.000 0.272 332 P C 0.310 177.612 177.300 0.003 0.000 1.230 332 P CA -0.710 62.391 63.100 0.002 0.000 0.788 332 P CB 0.539 32.242 31.700 0.005 0.000 0.949 333 R N -0.257 120.244 120.500 0.003 0.000 2.282 333 R HA 0.145 4.486 4.340 0.002 0.000 0.195 333 R C 0.411 176.715 176.300 0.006 0.000 0.909 333 R CA 0.370 56.473 56.100 0.004 0.000 1.039 333 R CB 0.213 30.514 30.300 0.002 0.000 1.015 333 R HN 0.561 nan 8.270 nan 0.000 0.513 334 Q N 0.413 120.217 119.800 0.007 0.000 2.221 334 Q HA 0.460 4.801 4.340 0.002 0.000 0.242 334 Q C -0.316 175.690 176.000 0.011 0.000 0.940 334 Q CA -0.403 55.405 55.803 0.008 0.000 0.896 334 Q CB 1.447 30.190 28.738 0.007 0.000 1.226 334 Q HN 0.055 nan 8.270 nan 0.000 0.463 335 A N 1.823 124.650 122.820 0.012 0.000 2.425 335 A HA 0.303 4.624 4.320 0.002 0.000 0.242 335 A C 0.098 177.691 177.584 0.015 0.000 1.077 335 A CA -0.359 51.687 52.037 0.015 0.000 0.781 335 A CB 0.081 19.091 19.000 0.016 0.000 1.020 335 A HN 0.675 nan 8.150 nan 0.000 0.494 336 L N 1.502 122.735 121.223 0.016 0.000 2.439 336 L HA 0.194 4.535 4.340 0.002 0.000 0.269 336 L C -0.183 176.697 176.870 0.016 0.000 1.179 336 L CA -0.373 54.476 54.840 0.015 0.000 0.828 336 L CB 0.750 42.819 42.059 0.017 0.000 1.106 336 L HN 0.412 nan 8.230 nan 0.000 0.467 337 V N 2.060 121.983 119.914 0.015 0.000 2.383 337 V HA 0.162 4.283 4.120 0.002 0.000 0.275 337 V C 0.248 176.353 176.094 0.018 0.000 1.036 337 V CA -0.421 61.889 62.300 0.016 0.000 0.889 337 V CB 1.448 33.279 31.823 0.014 0.000 0.985 337 V HN 0.814 nan 8.190 nan 0.000 0.459 338 S N 6.590 122.303 115.700 0.021 0.000 2.565 338 S HA 0.662 5.133 4.470 0.002 0.000 0.276 338 S C -0.143 174.472 174.600 0.024 0.000 1.326 338 S CA -0.373 57.842 58.200 0.024 0.000 1.045 338 S CB 0.682 63.898 63.200 0.028 0.000 0.918 338 S HN 0.706 nan 8.310 nan 0.000 0.505 339 I N -0.533 120.053 120.570 0.027 0.000 2.730 339 I HA 0.672 4.843 4.170 0.002 0.000 0.298 339 I C -2.823 173.314 176.117 0.034 0.000 1.089 339 I CA -2.773 58.543 61.300 0.027 0.000 1.041 339 I CB 1.318 39.332 38.000 0.024 0.000 1.235 339 I HN 0.317 nan 8.210 nan 0.000 0.423 340 P HA 0.237 nan 4.420 nan 0.000 0.272 340 P C -1.096 176.231 177.300 0.044 0.000 1.223 340 P CA -0.192 62.932 63.100 0.039 0.000 0.784 340 P CB 0.529 32.250 31.700 0.035 0.000 0.923 341 Q N 0.514 120.347 119.800 0.055 0.000 2.314 341 Q HA 0.414 4.755 4.340 0.002 0.000 0.258 341 Q C 0.284 176.317 176.000 0.056 0.000 0.954 341 Q CA -0.007 55.837 55.803 0.068 0.000 0.890 341 Q CB 0.742 29.539 28.738 0.099 0.000 1.210 341 Q HN 0.649 nan 8.270 nan 0.000 0.410 342 S N 1.303 117.036 115.700 0.055 0.000 2.811 342 S HA 0.389 4.860 4.470 0.002 0.000 0.311 342 S C 0.656 175.286 174.600 0.050 0.000 1.152 342 S CA -0.908 57.318 58.200 0.043 0.000 0.864 342 S CB 0.406 63.625 63.200 0.032 0.000 1.226 342 S HN 0.763 nan 8.310 nan 0.000 0.541 343 I N 1.104 121.697 120.570 0.038 0.000 2.454 343 I HA -0.137 4.034 4.170 0.002 0.000 0.254 343 I C 2.104 178.243 176.117 0.038 0.000 1.156 343 I CA 1.343 62.667 61.300 0.039 0.000 1.433 343 I CB -0.394 37.621 38.000 0.025 0.000 1.082 343 I HN 0.743 nan 8.210 nan 0.000 0.432 344 S N 0.709 116.428 115.700 0.031 0.000 2.359 344 S HA -0.208 4.263 4.470 0.002 0.000 0.224 344 S C 1.629 176.243 174.600 0.024 0.000 1.035 344 S CA 1.866 60.080 58.200 0.023 0.000 1.018 344 S CB -0.114 63.097 63.200 0.019 0.000 0.876 344 S HN 0.527 nan 8.310 nan 0.000 0.448 345 E N 0.026 120.247 120.200 0.036 0.000 2.340 345 E HA 0.038 4.389 4.350 0.002 0.000 0.194 345 E C 2.007 178.638 176.600 0.052 0.000 0.996 345 E CA 0.972 57.391 56.400 0.032 0.000 0.869 345 E CB -0.262 29.462 29.700 0.040 0.000 0.835 345 E HN 0.625 nan 8.360 nan 0.000 0.493 346 T N -1.934 112.690 114.554 0.117 0.000 3.107 346 T HA 0.084 4.435 4.350 0.002 0.000 0.249 346 T C 0.892 175.715 174.700 0.206 0.000 1.096 346 T CA 0.305 62.558 62.100 0.254 0.000 1.012 346 T CB -0.350 68.693 68.868 0.290 0.000 0.977 346 T HN 0.144 nan 8.240 nan 0.000 0.527 347 T N -1.873 112.734 114.554 0.089 0.000 2.927 347 T HA 0.805 5.156 4.350 0.002 0.000 0.286 347 T C 0.060 174.767 174.700 0.010 0.000 1.040 347 T CA -0.387 61.748 62.100 0.057 0.000 1.010 347 T CB 1.841 70.731 68.868 0.036 0.000 1.177 347 T HN 0.603 nan 8.240 nan 0.000 0.546 348 G N 0.354 109.148 108.800 -0.009 0.000 2.451 348 G HA2 0.596 4.557 3.960 0.002 0.000 0.292 348 G HA3 0.596 4.557 3.960 0.002 0.000 0.292 348 G C -3.172 171.671 174.900 -0.094 0.000 1.427 348 G CA -1.049 44.028 45.100 -0.038 0.000 0.792 348 G HN 0.804 nan 8.290 nan 0.000 0.498 349 P HA 0.296 nan 4.420 nan 0.000 0.274 349 P C -1.108 175.872 177.300 -0.533 0.000 1.231 349 P CA -0.440 62.403 63.100 -0.428 0.000 0.790 349 P CB 1.269 32.572 31.700 -0.661 0.000 0.951 350 N N 1.623 119.996 118.700 -0.544 0.000 2.443 350 N HA 0.194 4.935 4.740 0.002 0.000 0.269 350 N C -0.841 174.426 175.510 -0.405 0.000 0.985 350 N CA -0.596 52.254 53.050 -0.332 0.000 0.921 350 N CB 0.306 38.707 38.487 -0.143 0.000 1.195 350 N HN 0.141 nan 8.380 nan 0.000 0.492 351 F N 1.502 121.475 119.950 0.037 0.000 2.660 351 F HA 0.241 4.769 4.527 0.001 0.000 0.297 351 F C 1.966 177.792 175.800 0.043 0.000 1.132 351 F CA -0.306 57.725 58.000 0.052 0.000 1.372 351 F CB 0.094 39.171 39.000 0.128 0.000 1.003 351 F HN 0.409 nan 8.300 nan 0.000 0.524 352 S N -0.800 114.910 115.700 0.016 0.000 2.400 352 S HA -0.226 4.245 4.470 0.002 0.000 0.232 352 S C 1.142 175.591 174.600 -0.251 0.000 1.025 352 S CA 1.456 59.566 58.200 -0.150 0.000 0.993 352 S CB -0.491 62.474 63.200 -0.393 0.000 0.808 352 S HN 0.594 nan 8.310 nan 0.000 0.478 353 H N -0.559 118.565 119.070 0.090 0.000 2.505 353 H HA 0.389 4.946 4.556 0.002 0.000 0.289 353 H C -0.209 175.091 175.328 -0.047 0.000 1.052 353 H CA -0.606 55.459 56.048 0.029 0.000 1.156 353 H CB 0.150 29.918 29.762 0.010 0.000 1.507 353 H HN 0.147 nan 8.280 nan 0.000 0.548 354 L N 1.284 122.460 121.223 -0.079 0.000 2.397 354 L HA 0.319 4.660 4.340 0.002 0.000 0.271 354 L C 0.909 177.471 176.870 -0.514 0.000 1.148 354 L CA -0.156 54.479 54.840 -0.341 0.000 0.825 354 L CB 0.806 42.566 42.059 -0.498 0.000 1.117 354 L HN 0.193 nan 8.230 nan 0.000 0.456 355 G N 4.816 113.419 108.800 -0.328 0.000 2.741 355 G HA2 0.267 4.228 3.960 0.002 0.000 0.301 355 G HA3 0.267 4.228 3.960 0.002 0.000 0.301 355 G C -0.512 174.268 174.900 -0.199 0.000 0.834 355 G CA -0.373 44.620 45.100 -0.179 0.000 1.683 355 G HN 0.417 nan 8.290 nan 0.000 0.506 356 F N 1.438 121.413 119.950 0.042 0.000 2.429 356 F HA 0.438 4.966 4.527 0.002 0.000 0.348 356 F C 1.346 177.162 175.800 0.027 0.000 1.109 356 F CA -0.242 57.780 58.000 0.037 0.000 1.232 356 F CB 1.069 40.089 39.000 0.034 0.000 1.157 356 F HN 0.425 nan 8.300 nan 0.000 0.564 357 G N 0.715 109.643 108.800 0.214 0.000 2.572 357 G HA2 0.402 4.363 3.960 0.002 0.000 0.261 357 G HA3 0.402 4.363 3.960 0.002 0.000 0.261 357 G C 0.763 175.719 174.900 0.092 0.000 1.197 357 G CA -0.230 44.934 45.100 0.108 0.000 0.870 357 G HN 0.919 nan 8.290 nan 0.000 0.548 358 A N 0.135 122.926 122.820 -0.048 0.000 2.024 358 A HA -0.076 4.245 4.320 0.002 0.000 0.220 358 A C 1.428 178.917 177.584 -0.160 0.000 1.164 358 A CA 1.341 53.277 52.037 -0.169 0.000 0.643 358 A CB -0.312 18.435 19.000 -0.421 0.000 0.806 358 A HN 0.638 nan 8.150 nan 0.000 0.451 359 H N -1.103 118.069 119.070 0.170 0.000 2.475 359 H HA 0.157 4.713 4.556 0.002 0.000 0.276 359 H C 0.159 175.579 175.328 0.154 0.000 1.126 359 H CA -0.297 55.819 56.048 0.113 0.000 1.023 359 H CB 0.011 29.800 29.762 0.045 0.000 1.669 359 H HN 0.379 nan 8.280 nan 0.000 0.573 360 D N 0.505 121.113 120.400 0.347 0.000 2.158 360 D HA -0.165 4.476 4.640 0.002 0.000 0.197 360 D C 1.754 178.272 176.300 0.364 0.000 0.995 360 D CA 1.509 55.701 54.000 0.320 0.000 0.846 360 D CB -0.070 40.920 40.800 0.317 0.000 0.941 360 D HN 0.769 nan 8.370 nan 0.000 0.456 361 H N -2.483 116.721 119.070 0.222 0.000 2.529 361 H HA 0.280 4.837 4.556 0.001 0.000 0.277 361 H C -0.378 175.152 175.328 0.338 0.000 1.004 361 H CA -0.391 55.862 56.048 0.341 0.000 1.167 361 H CB 0.318 30.113 29.762 0.055 0.000 1.445 361 H HN -0.205 nan 8.280 nan 0.000 0.554 362 D N 1.129 121.411 120.400 -0.196 0.000 2.464 362 D HA 0.093 4.734 4.640 0.002 0.000 0.243 362 D C 0.395 176.700 176.300 0.008 0.000 1.104 362 D CA -0.608 53.301 54.000 -0.152 0.000 0.883 362 D CB 1.081 41.712 40.800 -0.283 0.000 1.050 362 D HN 0.219 nan 8.370 nan 0.000 0.524 363 L N 3.212 124.476 121.223 0.068 0.000 2.465 363 L HA -0.013 4.328 4.340 0.002 0.000 0.224 363 L C 1.956 178.903 176.870 0.129 0.000 1.145 363 L CA 0.529 55.401 54.840 0.053 0.000 0.834 363 L CB -0.253 41.831 42.059 0.042 0.000 0.944 363 L HN 0.421 nan 8.230 nan 0.000 0.451 364 L N -1.409 119.883 121.223 0.114 0.000 2.179 364 L HA -0.033 4.308 4.340 0.002 0.000 0.208 364 L C 1.929 178.829 176.870 0.051 0.000 1.096 364 L CA 1.596 56.503 54.840 0.111 0.000 0.779 364 L CB -0.261 41.836 42.059 0.062 0.000 0.922 364 L HN 0.194 nan 8.230 nan 0.000 0.443 365 L N -0.758 120.447 121.223 -0.030 0.000 2.672 365 L HA 0.118 4.459 4.340 0.002 0.000 0.236 365 L C 1.266 178.121 176.870 -0.025 0.000 1.092 365 L CA 0.133 54.907 54.840 -0.110 0.000 0.887 365 L CB -0.255 41.547 42.059 -0.428 0.000 1.168 365 L HN 0.343 nan 8.230 nan 0.000 0.502 366 N N 0.149 118.882 118.700 0.056 0.000 2.449 366 N HA -0.086 4.655 4.740 0.002 0.000 0.191 366 N C 0.077 175.673 175.510 0.145 0.000 1.161 366 N CA 0.113 53.237 53.050 0.123 0.000 0.863 366 N CB -0.082 38.494 38.487 0.147 0.000 0.980 366 N HN 0.157 nan 8.380 nan 0.000 0.458 372 L N 1.417 122.670 121.223 0.050 0.000 2.334 372 L HA 0.724 5.065 4.340 0.002 0.000 0.275 372 L C -1.925 174.983 176.870 0.063 0.000 1.036 372 L CA -2.207 52.666 54.840 0.055 0.000 0.807 372 L CB 1.524 43.600 42.059 0.030 0.000 1.231 372 L HN 0.329 nan 8.230 nan 0.000 0.438 373 P HA 0.245 nan 4.420 nan 0.000 0.272 373 P C -0.659 176.624 177.300 -0.029 0.000 1.230 373 P CA -0.072 63.058 63.100 0.051 0.000 0.788 373 P CB 0.507 32.260 31.700 0.087 0.000 0.949 374 I N 1.025 121.552 120.570 -0.072 0.000 2.365 374 I HA 0.612 4.783 4.170 0.002 0.000 0.291 374 I C 0.982 177.009 176.117 -0.151 0.000 1.004 374 I CA 0.616 61.865 61.300 -0.086 0.000 1.311 374 I CB 0.649 38.610 38.000 -0.066 0.000 1.401 374 I HN 0.600 nan 8.210 nan 0.000 0.491 375 G N 4.595 113.319 108.800 -0.125 0.000 2.359 375 G HA2 -0.009 3.951 3.960 0.002 0.000 0.314 375 G HA3 -0.009 3.951 3.960 0.002 0.000 0.314 375 G C -1.359 173.472 174.900 -0.116 0.000 1.364 375 G CA -1.014 43.994 45.100 -0.153 0.000 0.978 375 G HN 0.547 nan 8.290 nan 0.000 0.615 376 E N 0.782 120.909 120.200 -0.121 0.000 2.220 376 E HA 0.269 4.620 4.350 0.002 0.000 0.272 376 E C 0.365 176.930 176.600 -0.057 0.000 1.099 376 E CA -0.057 56.294 56.400 -0.081 0.000 0.907 376 E CB 0.674 30.319 29.700 -0.092 0.000 1.022 376 E HN 0.371 nan 8.360 nan 0.000 0.428 377 R N 3.673 124.160 120.500 -0.021 0.000 2.370 377 R HA 0.276 4.617 4.340 0.002 0.000 0.309 377 R C 0.285 176.617 176.300 0.053 0.000 1.059 377 R CA 0.160 56.268 56.100 0.014 0.000 0.981 377 R CB -0.131 30.180 30.300 0.018 0.000 0.972 377 R HN 0.532 nan 8.270 nan 0.000 0.437 378 I N -0.961 119.664 120.570 0.092 0.000 3.095 378 I HA 0.565 4.736 4.170 0.002 0.000 0.310 378 I C -0.811 175.420 176.117 0.189 0.000 1.196 378 I CA -1.390 60.008 61.300 0.162 0.000 0.985 378 I CB 2.100 40.252 38.000 0.254 0.000 1.250 378 I HN 0.368 nan 8.210 nan 0.000 0.446 379 I N 3.429 124.127 120.570 0.213 0.000 2.404 379 I HA 0.474 4.645 4.170 0.002 0.000 0.293 379 I C -0.781 175.516 176.117 0.300 0.000 0.992 379 I CA -1.030 60.404 61.300 0.223 0.000 1.149 379 I CB 2.097 40.187 38.000 0.149 0.000 1.315 379 I HN 0.294 nan 8.210 nan 0.000 0.446 380 V N 5.830 125.963 119.914 0.365 0.000 2.357 380 V HA 0.810 4.931 4.120 0.002 0.000 0.284 380 V C 0.085 176.395 176.094 0.360 0.000 1.018 380 V CA -0.308 62.255 62.300 0.439 0.000 0.841 380 V CB 1.140 33.289 31.823 0.545 0.000 0.991 380 V HN 0.853 nan 8.190 nan 0.000 0.437 381 A N 3.541 126.448 122.820 0.146 0.000 2.532 381 A HA 1.091 5.412 4.320 0.002 0.000 0.290 381 A C 0.005 177.391 177.584 -0.330 0.000 1.143 381 A CA -0.099 51.791 52.037 -0.244 0.000 0.728 381 A CB 2.213 21.144 19.000 -0.115 0.000 1.317 381 A HN 1.558 nan 8.150 nan 0.000 0.414 382 G N -0.430 108.002 108.800 -0.614 0.000 2.323 382 G HA2 0.509 4.470 3.960 0.002 0.000 0.291 382 G HA3 0.509 4.470 3.960 0.002 0.000 0.291 382 G C -1.657 173.161 174.900 -0.138 0.000 1.278 382 G CA -0.713 44.258 45.100 -0.215 0.000 0.860 382 G HN 0.741 nan 8.290 nan 0.000 0.504 383 R N -0.863 119.611 120.500 -0.044 0.000 2.744 383 R HA 0.641 4.982 4.340 0.002 0.000 0.279 383 R C -1.233 175.032 176.300 -0.058 0.000 0.977 383 R CA -0.638 55.335 56.100 -0.212 0.000 0.906 383 R CB 2.402 32.409 30.300 -0.490 0.000 1.197 383 R HN 0.423 nan 8.270 nan 0.000 0.463 384 V N 4.708 124.591 119.914 -0.051 0.000 2.350 384 V HA 0.385 4.506 4.120 0.002 0.000 0.276 384 V C 0.161 176.218 176.094 -0.061 0.000 1.028 384 V CA -0.576 61.707 62.300 -0.027 0.000 0.860 384 V CB 1.090 32.927 31.823 0.023 0.000 0.990 384 V HN 0.559 nan 8.190 nan 0.000 0.453 385 V N 1.423 121.305 119.914 -0.053 0.000 3.126 385 V HA 0.855 4.976 4.120 0.002 0.000 0.314 385 V C -0.665 175.430 176.094 0.003 0.000 1.138 385 V CA -0.855 61.426 62.300 -0.031 0.000 1.034 385 V CB 2.287 34.083 31.823 -0.046 0.000 1.075 385 V HN 0.772 nan 8.190 nan 0.000 0.442 386 D N 0.515 120.937 120.400 0.037 0.000 2.478 386 D HA 0.280 4.920 4.640 0.002 0.000 0.263 386 D C 0.780 177.085 176.300 0.008 0.000 1.153 386 D CA -0.448 53.590 54.000 0.063 0.000 1.038 386 D CB 1.123 42.010 40.800 0.146 0.000 1.120 386 D HN 0.628 nan 8.370 nan 0.000 0.564 387 Q N -1.141 118.623 119.800 -0.060 0.000 2.297 387 Q HA -0.167 4.174 4.340 0.002 0.000 0.208 387 Q C 0.964 176.817 176.000 -0.246 0.000 0.981 387 Q CA 1.293 56.977 55.803 -0.199 0.000 0.876 387 Q CB -0.353 28.200 28.738 -0.309 0.000 0.921 387 Q HN 0.536 nan 8.270 nan 0.000 0.446 388 Y N -0.713 119.580 120.300 -0.011 0.000 2.490 388 Y HA 0.160 4.712 4.550 0.002 0.000 0.281 388 Y C 1.579 177.468 175.900 -0.017 0.000 1.174 388 Y CA 0.530 58.620 58.100 -0.016 0.000 1.295 388 Y CB 0.378 38.828 38.460 -0.017 0.000 1.062 388 Y HN 0.190 nan 8.280 nan 0.000 0.522 389 G N 0.609 109.461 108.800 0.085 0.000 2.136 389 G HA2 -0.312 3.649 3.960 0.002 0.000 0.242 389 G HA3 -0.312 3.649 3.960 0.002 0.000 0.242 389 G C 0.253 175.179 174.900 0.044 0.000 0.989 389 G CA 0.088 45.214 45.100 0.042 0.000 0.682 389 G HN 0.326 nan 8.290 nan 0.000 0.522 390 K N 0.986 121.429 120.400 0.071 0.000 2.234 390 K HA 0.493 4.814 4.320 0.002 0.000 0.282 390 K C -2.305 174.309 176.600 0.023 0.000 1.039 390 K CA -1.996 54.320 56.287 0.047 0.000 0.928 390 K CB 1.300 33.839 32.500 0.064 0.000 1.039 390 K HN 0.025 nan 8.250 nan 0.000 0.470 391 P HA -0.009 nan 4.420 nan 0.000 0.269 391 P C -0.999 176.300 177.300 -0.001 0.000 1.209 391 P CA -0.374 62.707 63.100 -0.033 0.000 0.776 391 P CB 0.647 32.317 31.700 -0.049 0.000 0.876 392 V N 4.386 124.298 119.914 -0.004 0.000 2.257 392 V HA 0.284 4.405 4.120 0.002 0.000 0.269 392 V C -2.107 174.002 176.094 0.025 0.000 1.040 392 V CA -1.844 60.474 62.300 0.029 0.000 0.813 392 V CB 0.817 32.668 31.823 0.047 0.000 1.065 392 V HN 0.533 nan 8.190 nan 0.000 0.457 393 P HA 0.308 nan 4.420 nan 0.000 0.281 393 P C 0.003 177.331 177.300 0.047 0.000 1.249 393 P CA -0.472 62.648 63.100 0.033 0.000 0.810 393 P CB 0.263 31.981 31.700 0.030 0.000 1.008 394 N N -2.421 116.307 118.700 0.046 0.000 2.725 394 N HA -0.155 4.586 4.740 0.002 0.000 0.251 394 N C -0.448 175.121 175.510 0.098 0.000 1.031 394 N CA 0.726 53.812 53.050 0.059 0.000 0.720 394 N CB -1.398 37.114 38.487 0.043 0.000 0.930 394 N HN 0.425 nan 8.380 nan 0.000 0.543 395 T N 0.280 114.893 114.554 0.098 0.000 2.918 395 T HA 0.555 4.906 4.350 0.002 0.000 0.286 395 T C -0.580 174.203 174.700 0.137 0.000 1.026 395 T CA -0.706 61.477 62.100 0.139 0.000 1.031 395 T CB 1.191 70.124 68.868 0.109 0.000 1.046 395 T HN 0.204 nan 8.240 nan 0.000 0.479 396 L N 5.372 126.708 121.223 0.189 0.000 2.278 396 L HA 0.564 4.905 4.340 0.002 0.000 0.287 396 L C -0.989 175.931 176.870 0.083 0.000 1.072 396 L CA 0.007 54.918 54.840 0.117 0.000 0.819 396 L CB 0.500 42.570 42.059 0.019 0.000 1.176 396 L HN 0.364 nan 8.230 nan 0.000 0.435 397 V N 5.312 125.273 119.914 0.078 0.000 2.357 397 V HA 0.487 4.608 4.120 0.002 0.000 0.284 397 V C -0.209 176.013 176.094 0.213 0.000 1.018 397 V CA -0.688 61.692 62.300 0.133 0.000 0.841 397 V CB 1.282 33.150 31.823 0.075 0.000 0.991 397 V HN 0.751 nan 8.190 nan 0.000 0.437 398 E N 5.117 125.391 120.200 0.123 0.000 2.212 398 E HA 0.830 5.181 4.350 0.002 0.000 0.268 398 E C -0.758 175.758 176.600 -0.140 0.000 0.902 398 E CA -0.851 55.588 56.400 0.065 0.000 0.779 398 E CB 2.496 32.252 29.700 0.093 0.000 1.172 398 E HN 0.751 nan 8.360 nan 0.000 0.409 399 M N 0.296 119.730 119.600 -0.276 0.000 2.520 399 M HA 0.747 5.228 4.480 0.002 0.000 0.283 399 M C -1.893 174.390 176.300 -0.028 0.000 1.237 399 M CA -0.718 54.280 55.300 -0.504 0.000 0.885 399 M CB 1.407 33.206 32.600 -1.336 0.000 1.727 399 M HN 0.597 nan 8.290 nan 0.000 0.468 400 W N 0.742 121.908 121.300 -0.224 0.000 3.167 400 W HA 0.845 5.506 4.660 0.002 0.000 0.324 400 W C -1.922 174.663 176.519 0.110 0.000 1.230 400 W CA -0.410 56.903 57.345 -0.054 0.000 1.184 400 W CB 0.929 30.376 29.460 -0.022 0.000 1.414 400 W HN 1.181 nan 8.180 nan 0.000 0.551 401 Q N 1.687 121.629 119.800 0.236 0.000 2.804 401 Q HA 0.760 5.101 4.340 0.002 0.000 0.302 401 Q C -1.335 174.591 176.000 -0.122 0.000 0.885 401 Q CA -1.190 54.656 55.803 0.071 0.000 0.759 401 Q CB 1.370 30.082 28.738 -0.044 0.000 1.465 401 Q HN 0.941 nan 8.270 nan 0.000 0.432 402 A N 1.064 123.503 122.820 -0.635 0.000 2.240 402 A HA 0.578 4.899 4.320 0.002 0.000 0.292 402 A C -0.150 177.295 177.584 -0.232 0.000 1.121 402 A CA -0.021 51.577 52.037 -0.732 0.000 0.851 402 A CB -0.015 18.412 19.000 -0.954 0.000 1.167 402 A HN 0.825 nan 8.150 nan 0.000 0.503 403 N N -0.766 117.812 118.700 -0.203 0.000 2.366 403 N HA 0.354 5.095 4.740 0.002 0.000 0.277 403 N C 0.914 176.230 175.510 -0.324 0.000 1.275 403 N CA 0.247 53.089 53.050 -0.347 0.000 0.964 403 N CB 0.030 38.382 38.487 -0.225 0.000 1.167 403 N HN 0.641 nan 8.380 nan 0.000 0.568 404 A N -1.255 121.348 122.820 -0.361 0.000 2.084 404 A HA -0.001 4.320 4.320 0.002 0.000 0.221 404 A C 1.798 179.304 177.584 -0.130 0.000 1.161 404 A CA 1.792 53.678 52.037 -0.250 0.000 0.653 404 A CB -1.461 17.394 19.000 -0.241 0.000 0.802 404 A HN 0.833 nan 8.150 nan 0.000 0.457 405 G N -2.584 106.169 108.800 -0.077 0.000 3.088 405 G HA2 0.383 4.344 3.960 0.002 0.000 0.217 405 G HA3 0.383 4.344 3.960 0.002 0.000 0.217 405 G C 1.093 176.089 174.900 0.161 0.000 1.159 405 G CA 0.495 45.615 45.100 0.033 0.000 0.760 405 G HN 1.610 nan 8.290 nan 0.000 0.550 406 G N -0.379 108.465 108.800 0.074 0.000 2.141 406 G HA2 -0.254 3.707 3.960 0.002 0.000 0.242 406 G HA3 -0.254 3.707 3.960 0.002 0.000 0.242 406 G C 0.365 175.294 174.900 0.048 0.000 0.982 406 G CA 0.238 45.427 45.100 0.149 0.000 0.662 406 G HN 0.685 nan 8.290 nan 0.000 0.527 407 R N 0.088 120.603 120.500 0.025 0.000 2.254 407 R HA 0.655 4.996 4.340 0.002 0.000 0.318 407 R C -0.473 175.790 176.300 -0.061 0.000 1.031 407 R CA -0.754 55.374 56.100 0.047 0.000 0.905 407 R CB 0.076 30.416 30.300 0.066 0.000 1.050 407 R HN 0.174 nan 8.270 nan 0.000 0.456 408 Y N 2.383 122.669 120.300 -0.023 0.000 2.352 408 Y HA 0.364 4.915 4.550 0.001 0.000 0.326 408 Y C 0.775 176.696 175.900 0.035 0.000 1.166 408 Y CA -0.446 57.655 58.100 0.002 0.000 1.182 408 Y CB 1.358 39.793 38.460 -0.042 0.000 1.216 408 Y HN 0.402 nan 8.280 nan 0.000 0.474 409 R N 3.830 124.455 120.500 0.207 0.000 3.235 409 R HA 0.145 4.486 4.340 0.002 0.000 0.232 409 R C -1.412 174.976 176.300 0.146 0.000 1.475 409 R CA 0.030 56.188 56.100 0.097 0.000 1.405 409 R CB -0.483 29.788 30.300 -0.049 0.000 1.266 409 R HN 0.683 nan 8.270 nan 0.000 0.650 410 H N 2.591 121.689 119.070 0.046 0.000 3.026 410 H HA 0.068 4.625 4.556 0.002 0.000 0.352 410 H C 0.058 175.390 175.328 0.007 0.000 1.090 410 H CA -0.618 55.432 56.048 0.003 0.000 1.268 410 H CB 1.448 31.187 29.762 -0.037 0.000 1.816 410 H HN 0.467 nan 8.280 nan 0.000 0.518 411 K N 2.839 123.257 120.400 0.029 0.000 2.127 411 K HA -0.205 4.116 4.320 0.002 0.000 0.208 411 K C 0.694 177.415 176.600 0.203 0.000 1.047 411 K CA 2.184 58.516 56.287 0.075 0.000 0.927 411 K CB -0.101 32.369 32.500 -0.049 0.000 0.716 411 K HN 0.475 nan 8.250 nan 0.000 0.450 412 N N 0.948 119.917 118.700 0.449 0.000 2.459 412 N HA -0.091 4.650 4.740 0.002 0.000 0.181 412 N C -0.159 175.403 175.510 0.087 0.000 1.046 412 N CA 0.201 53.363 53.050 0.187 0.000 0.904 412 N CB -0.007 38.540 38.487 0.101 0.000 0.964 412 N HN 0.218 nan 8.380 nan 0.000 0.444 413 D N 0.869 121.333 120.400 0.106 0.000 2.344 413 D HA 0.063 4.704 4.640 0.002 0.000 0.253 413 D C 0.374 176.738 176.300 0.107 0.000 1.255 413 D CA -0.076 53.973 54.000 0.082 0.000 0.894 413 D CB 0.496 41.360 40.800 0.107 0.000 1.067 413 D HN -0.072 nan 8.370 nan 0.000 0.492 414 R N 3.018 123.581 120.500 0.106 0.000 2.362 414 R HA 0.042 4.383 4.340 0.002 0.000 0.227 414 R C 0.013 176.402 176.300 0.149 0.000 0.905 414 R CA -0.598 55.564 56.100 0.104 0.000 1.067 414 R CB -1.159 29.188 30.300 0.079 0.000 1.078 414 R HN 0.462 nan 8.270 nan 0.000 0.516 415 Y N 2.821 123.140 120.300 0.033 0.000 2.788 415 Y HA -0.134 4.417 4.550 0.002 0.000 0.341 415 Y C 1.694 177.619 175.900 0.042 0.000 1.258 415 Y CA -0.244 57.880 58.100 0.039 0.000 1.503 415 Y CB 0.786 39.276 38.460 0.050 0.000 1.325 415 Y HN 0.055 nan 8.280 nan 0.000 0.614 416 L N 3.179 124.187 121.223 -0.359 0.000 2.552 416 L HA 0.303 4.644 4.340 0.002 0.000 0.227 416 L C 0.645 177.249 176.870 -0.444 0.000 1.146 416 L CA 0.760 55.397 54.840 -0.337 0.000 0.858 416 L CB -1.338 40.608 42.059 -0.188 0.000 0.969 416 L HN 0.638 nan 8.230 nan 0.000 0.451 417 A N 2.617 124.985 122.820 -0.753 0.000 2.440 417 A HA 0.510 4.831 4.320 0.002 0.000 0.251 417 A C -2.139 175.352 177.584 -0.155 0.000 1.089 417 A CA -1.039 50.776 52.037 -0.370 0.000 0.779 417 A CB -0.462 18.395 19.000 -0.238 0.000 1.022 417 A HN 0.279 nan 8.150 nan 0.000 0.492 418 P HA 0.306 nan 4.420 nan 0.000 0.276 418 P C -0.385 176.904 177.300 -0.019 0.000 1.244 418 P CA -0.337 62.737 63.100 -0.043 0.000 0.801 418 P CB 0.664 32.344 31.700 -0.035 0.000 1.006 419 L N 1.119 122.343 121.223 0.002 0.000 2.464 419 L HA 0.196 4.537 4.340 0.002 0.000 0.264 419 L C 0.958 177.838 176.870 0.017 0.000 1.199 419 L CA 0.090 54.939 54.840 0.016 0.000 0.818 419 L CB 0.083 42.159 42.059 0.028 0.000 1.102 419 L HN 0.390 nan 8.230 nan 0.000 0.473 420 D N 2.790 123.205 120.400 0.026 0.000 2.349 420 D HA 0.208 4.849 4.640 0.002 0.000 0.232 420 D C -1.672 174.683 176.300 0.092 0.000 1.071 420 D CA -2.193 51.834 54.000 0.044 0.000 0.832 420 D CB 1.746 42.557 40.800 0.017 0.000 1.086 420 D HN 0.143 nan 8.370 nan 0.000 0.504 421 P HA -0.120 nan 4.420 nan 0.000 0.218 421 P C 0.012 177.500 177.300 0.312 0.000 1.146 421 P CA 1.035 64.248 63.100 0.189 0.000 0.813 421 P CB 0.270 32.045 31.700 0.124 0.000 0.778 422 N N -2.149 116.710 118.700 0.264 0.000 2.235 422 N HA 0.165 4.906 4.740 0.002 0.000 0.209 422 N C -0.566 175.180 175.510 0.392 0.000 1.122 422 N CA -0.274 52.982 53.050 0.344 0.000 0.845 422 N CB 0.005 38.614 38.487 0.203 0.000 1.004 422 N HN 0.068 nan 8.380 nan 0.000 0.499 423 F N -0.472 119.453 119.950 -0.042 0.000 2.539 423 F HA 0.566 5.094 4.527 0.002 0.000 0.318 423 F C 0.938 176.237 175.800 -0.836 0.000 1.135 423 F CA -0.933 56.904 58.000 -0.272 0.000 0.915 423 F CB 1.476 40.380 39.000 -0.161 0.000 1.176 423 F HN -0.089 nan 8.300 nan 0.000 0.440 424 G N 1.830 109.832 108.800 -1.330 0.000 2.599 424 G HA2 0.367 4.328 3.960 0.002 0.000 0.210 424 G HA3 0.367 4.328 3.960 0.002 0.000 0.210 424 G C 0.969 175.358 174.900 -0.852 0.000 1.177 424 G CA 0.302 44.720 45.100 -1.137 0.000 0.835 424 G HN 1.713 nan 8.290 nan 0.000 0.575 425 G N -1.464 106.671 108.800 -1.109 0.000 2.138 425 G HA2 -0.049 3.912 3.960 0.002 0.000 0.193 425 G HA3 -0.049 3.912 3.960 0.002 0.000 0.193 425 G C -0.197 174.598 174.900 -0.175 0.000 0.998 425 G CA 0.038 44.808 45.100 -0.550 0.000 0.668 425 G HN 0.999 nan 8.290 nan 0.000 0.516 426 V N -0.326 119.479 119.914 -0.182 0.000 2.735 426 V HA 0.973 5.094 4.120 0.002 0.000 0.310 426 V C 0.604 176.672 176.094 -0.044 0.000 1.061 426 V CA 0.031 62.303 62.300 -0.048 0.000 0.913 426 V CB 1.876 33.688 31.823 -0.018 0.000 1.005 426 V HN 1.184 nan 8.190 nan 0.000 0.428 427 G N 3.303 112.076 108.800 -0.046 0.000 2.692 427 G HA2 0.835 4.796 3.960 0.002 0.000 0.291 427 G HA3 0.835 4.796 3.960 0.002 0.000 0.291 427 G C -1.464 173.544 174.900 0.179 0.000 1.423 427 G CA -0.979 44.164 45.100 0.072 0.000 0.843 427 G HN 0.878 nan 8.290 nan 0.000 0.486 428 R N -1.655 119.111 120.500 0.443 0.000 2.668 428 R HA 0.796 5.137 4.340 0.002 0.000 0.272 428 R C -1.454 175.008 176.300 0.270 0.000 1.019 428 R CA -0.867 55.466 56.100 0.388 0.000 0.894 428 R CB 1.494 31.954 30.300 0.267 0.000 1.228 428 R HN 0.952 nan 8.270 nan 0.000 0.460 429 C N 2.582 121.897 119.300 0.025 0.000 2.985 429 C HA 0.621 5.082 4.460 0.002 0.000 0.332 429 C C -1.563 173.223 174.990 -0.339 0.000 1.164 429 C CA -0.757 58.054 59.018 -0.345 0.000 1.347 429 C CB 1.668 29.054 27.740 -0.589 0.000 1.764 429 C HN 0.923 nan 8.230 nan 0.000 0.489 430 L N 5.232 126.160 121.223 -0.492 0.000 2.282 430 L HA 0.635 4.976 4.340 0.002 0.000 0.288 430 L C 1.018 177.813 176.870 -0.126 0.000 1.033 430 L CA 0.595 55.281 54.840 -0.255 0.000 0.807 430 L CB 1.784 43.659 42.059 -0.306 0.000 1.209 430 L HN 0.972 nan 8.230 nan 0.000 0.423 431 T N 0.455 115.000 114.554 -0.015 0.000 2.855 431 T HA 0.244 4.595 4.350 0.002 0.000 0.314 431 T C 0.082 174.796 174.700 0.023 0.000 1.077 431 T CA -0.460 61.664 62.100 0.040 0.000 1.095 431 T CB 0.399 69.312 68.868 0.074 0.000 0.987 431 T HN 0.695 nan 8.240 nan 0.000 0.546 432 D N 0.644 121.074 120.400 0.050 0.000 2.478 432 D HA 0.233 4.874 4.640 0.002 0.000 0.269 432 D C 1.310 177.646 176.300 0.059 0.000 1.232 432 D CA -0.782 53.249 54.000 0.051 0.000 1.059 432 D CB -0.056 40.785 40.800 0.068 0.000 1.104 432 D HN 0.417 nan 8.370 nan 0.000 0.566 433 S N -1.119 114.616 115.700 0.059 0.000 2.440 433 S HA -0.153 4.318 4.470 0.002 0.000 0.240 433 S C 0.890 175.527 174.600 0.061 0.000 1.014 433 S CA 1.120 59.352 58.200 0.052 0.000 0.980 433 S CB -0.266 62.963 63.200 0.049 0.000 0.775 433 S HN 0.522 nan 8.310 nan 0.000 0.499 434 D N -0.111 120.351 120.400 0.103 0.000 2.369 434 D HA 0.245 4.886 4.640 0.002 0.000 0.211 434 D C 1.287 177.517 176.300 -0.117 0.000 1.077 434 D CA 0.524 54.581 54.000 0.095 0.000 0.842 434 D CB 0.562 41.577 40.800 0.359 0.000 0.947 434 D HN 0.484 nan 8.370 nan 0.000 0.509 435 G N 1.008 109.760 108.800 -0.080 0.000 2.143 435 G HA2 -0.288 3.672 3.960 0.002 0.000 0.249 435 G HA3 -0.288 3.672 3.960 0.002 0.000 0.249 435 G C -0.057 174.703 174.900 -0.233 0.000 0.981 435 G CA -0.083 44.925 45.100 -0.152 0.000 0.665 435 G HN 0.270 nan 8.290 nan 0.000 0.528 436 Y N -0.070 120.255 120.300 0.043 0.000 2.301 436 Y HA 0.619 5.170 4.550 0.001 0.000 0.325 436 Y C 0.631 176.560 175.900 0.048 0.000 1.203 436 Y CA -0.193 57.914 58.100 0.011 0.000 1.255 436 Y CB 0.832 39.260 38.460 -0.053 0.000 1.232 436 Y HN 0.467 nan 8.280 nan 0.000 0.501 437 Y N -1.258 119.118 120.300 0.126 0.000 2.615 437 Y HA 0.828 5.379 4.550 0.001 0.000 0.341 437 Y C -1.094 174.795 175.900 -0.019 0.000 1.089 437 Y CA -1.459 56.620 58.100 -0.036 0.000 1.049 437 Y CB 1.679 40.100 38.460 -0.065 0.000 1.296 437 Y HN 0.509 nan 8.280 nan 0.000 0.470 438 S N 0.982 116.622 115.700 -0.100 0.000 2.543 438 S HA 0.809 5.280 4.470 0.002 0.000 0.274 438 S C -1.958 172.611 174.600 -0.051 0.000 1.149 438 S CA -0.756 57.419 58.200 -0.042 0.000 0.866 438 S CB 1.253 64.449 63.200 -0.006 0.000 1.111 438 S HN 0.669 nan 8.310 nan 0.000 0.457 439 F N 0.570 120.721 119.950 0.336 0.000 2.599 439 F HA 0.716 5.244 4.527 0.001 0.000 0.311 439 F C 0.248 176.164 175.800 0.192 0.000 1.076 439 F CA -0.772 57.395 58.000 0.278 0.000 0.937 439 F CB 2.100 41.256 39.000 0.260 0.000 1.282 439 F HN 0.693 nan 8.300 nan 0.000 0.460 440 R N 1.294 121.986 120.500 0.319 0.000 2.480 440 R HA 0.722 5.063 4.340 0.002 0.000 0.306 440 R C -1.108 175.309 176.300 0.195 0.000 0.958 440 R CA 0.028 56.247 56.100 0.198 0.000 0.861 440 R CB 2.003 32.367 30.300 0.105 0.000 1.171 440 R HN 0.919 nan 8.270 nan 0.000 0.445 441 T N 2.761 117.428 114.554 0.189 0.000 2.647 441 T HA 0.472 4.823 4.350 0.002 0.000 0.302 441 T C -1.540 173.228 174.700 0.114 0.000 1.389 441 T CA -0.533 61.690 62.100 0.205 0.000 1.037 441 T CB 0.677 69.677 68.868 0.220 0.000 1.755 441 T HN 0.508 nan 8.240 nan 0.000 0.467 442 I N 0.199 120.787 120.570 0.030 0.000 2.603 442 I HA 0.714 4.885 4.170 0.002 0.000 0.300 442 I C -0.265 175.743 176.117 -0.182 0.000 1.017 442 I CA -1.021 60.195 61.300 -0.140 0.000 1.098 442 I CB 1.380 39.196 38.000 -0.306 0.000 1.279 442 I HN 0.605 nan 8.210 nan 0.000 0.437 443 K N 6.049 126.313 120.400 -0.227 0.000 2.416 443 K HA 0.347 4.668 4.320 0.002 0.000 0.283 443 K C -2.290 174.090 176.600 -0.367 0.000 1.037 443 K CA -1.276 54.779 56.287 -0.387 0.000 0.995 443 K CB 0.447 32.637 32.500 -0.516 0.000 0.938 443 K HN 0.534 nan 8.250 nan 0.000 0.475 444 P HA 0.129 nan 4.420 nan 0.000 0.274 444 P C -0.390 176.765 177.300 -0.240 0.000 1.237 444 P CA -0.428 62.508 63.100 -0.274 0.000 0.793 444 P CB 1.069 32.624 31.700 -0.241 0.000 0.977 445 G N 1.169 109.879 108.800 -0.149 0.000 2.434 445 G HA2 0.561 4.522 3.960 0.002 0.000 0.330 445 G HA3 0.561 4.522 3.960 0.002 0.000 0.330 445 G C -2.592 172.333 174.900 0.042 0.000 1.155 445 G CA -1.620 43.448 45.100 -0.054 0.000 0.917 445 G HN 0.340 nan 8.290 nan 0.000 0.493 446 P HA 0.284 nan 4.420 nan 0.000 0.274 446 P C -1.384 176.047 177.300 0.218 0.000 1.260 446 P CA -0.004 63.132 63.100 0.061 0.000 0.793 446 P CB 0.501 32.262 31.700 0.101 0.000 1.048 447 Y N -4.410 116.004 120.300 0.190 0.000 2.558 447 Y HA 0.595 5.147 4.550 0.002 0.000 0.333 447 Y C -3.154 172.563 175.900 -0.304 0.000 1.125 447 Y CA -3.248 54.782 58.100 -0.117 0.000 1.039 447 Y CB 0.175 38.487 38.460 -0.246 0.000 1.331 447 Y HN 0.158 nan 8.280 nan 0.000 0.456 448 P HA 0.191 nan 4.420 nan 0.000 0.274 448 P C -0.995 176.215 177.300 -0.150 0.000 1.237 448 P CA 0.273 62.761 63.100 -1.019 0.000 0.793 448 P CB 0.948 31.823 31.700 -1.375 0.000 0.977 449 W N 0.620 121.702 121.300 -0.364 0.000 3.213 449 W HA 0.389 5.050 4.660 0.001 0.000 0.318 449 W C -1.171 175.280 176.519 -0.113 0.000 1.248 449 W CA -1.104 56.171 57.345 -0.117 0.000 1.187 449 W CB 0.518 29.988 29.460 0.017 0.000 1.403 449 W HN 0.212 nan 8.180 nan 0.000 0.556 450 R N 3.016 123.475 120.500 -0.069 0.000 2.893 450 R HA 0.095 4.436 4.340 0.002 0.000 0.243 450 R C -0.097 175.971 176.300 -0.388 0.000 1.481 450 R CA 0.214 56.186 56.100 -0.213 0.000 1.250 450 R CB -0.011 30.245 30.300 -0.073 0.000 1.213 450 R HN 0.497 nan 8.270 nan 0.000 0.609 451 N N 0.876 119.141 118.700 -0.725 0.000 2.833 451 N HA 0.149 4.890 4.740 0.002 0.000 0.168 451 N C 0.464 175.718 175.510 -0.427 0.000 1.383 451 N CA 0.290 52.888 53.050 -0.753 0.000 1.103 451 N CB 0.184 37.746 38.487 -1.541 0.000 1.235 451 N HN 0.356 nan 8.380 nan 0.000 0.437 452 G N -0.326 108.220 108.800 -0.422 0.000 2.562 452 G HA2 0.325 4.286 3.960 0.002 0.000 0.275 452 G HA3 0.325 4.286 3.960 0.002 0.000 0.275 452 G C -1.838 172.932 174.900 -0.217 0.000 1.196 452 G CA -0.777 44.186 45.100 -0.228 0.000 0.908 452 G HN 0.349 nan 8.290 nan 0.000 0.524 453 P HA -0.016 nan 4.420 nan 0.000 0.226 453 P C 0.491 177.749 177.300 -0.070 0.000 1.153 453 P CA 0.989 64.034 63.100 -0.092 0.000 0.777 453 P CB 0.377 32.048 31.700 -0.049 0.000 0.794 454 N N -0.293 118.375 118.700 -0.053 0.000 2.646 454 N HA 0.072 4.813 4.740 0.002 0.000 0.296 454 N C -1.365 174.193 175.510 0.081 0.000 1.886 454 N CA -0.202 52.879 53.050 0.051 0.000 0.855 454 N CB -0.168 38.408 38.487 0.147 0.000 1.336 454 N HN -0.276 nan 8.380 nan 0.000 0.496 455 D N 0.272 120.584 120.400 -0.148 0.000 2.210 455 D HA 0.332 4.973 4.640 0.002 0.000 0.249 455 D C -0.616 175.651 176.300 -0.056 0.000 1.078 455 D CA 0.298 54.242 54.000 -0.093 0.000 0.875 455 D CB 0.689 41.225 40.800 -0.439 0.000 1.175 455 D HN 0.226 nan 8.370 nan 0.000 0.440 456 W N 1.857 123.272 121.300 0.191 0.000 2.781 456 W HA 0.317 4.977 4.660 0.002 0.000 0.333 456 W C 0.194 176.745 176.519 0.052 0.000 1.047 456 W CA -0.900 56.527 57.345 0.137 0.000 1.236 456 W CB 1.112 30.581 29.460 0.014 0.000 1.394 456 W HN -0.107 nan 8.180 nan 0.000 0.466 457 R N 2.906 123.374 120.500 -0.052 0.000 2.490 457 R HA 0.334 4.675 4.340 0.002 0.000 0.280 457 R C -2.242 174.000 176.300 -0.097 0.000 1.077 457 R CA -2.051 53.873 56.100 -0.293 0.000 1.065 457 R CB -0.098 29.778 30.300 -0.708 0.000 1.003 457 R HN 0.109 nan 8.270 nan 0.000 0.470 458 P HA 0.059 nan 4.420 nan 0.000 0.272 458 P C -0.614 176.804 177.300 0.198 0.000 1.230 458 P CA -0.309 62.829 63.100 0.063 0.000 0.788 458 P CB 0.459 32.165 31.700 0.010 0.000 0.949 459 A N 2.609 125.518 122.820 0.148 0.000 2.511 459 A HA 0.355 4.675 4.320 0.002 0.000 0.242 459 A C 0.405 178.165 177.584 0.295 0.000 1.069 459 A CA 0.503 52.600 52.037 0.099 0.000 0.763 459 A CB -0.686 18.299 19.000 -0.026 0.000 1.001 459 A HN 0.827 nan 8.150 nan 0.000 0.498 460 H N -0.485 118.640 119.070 0.092 0.000 3.014 460 H HA 0.622 5.179 4.556 0.001 0.000 0.337 460 H C -1.951 173.241 175.328 -0.228 0.000 1.320 460 H CA -1.065 54.874 56.048 -0.180 0.000 1.128 460 H CB 0.936 30.404 29.762 -0.491 0.000 1.862 460 H HN 0.445 nan 8.280 nan 0.000 0.536 461 I N 2.302 122.685 120.570 -0.311 0.000 2.406 461 I HA 0.186 4.357 4.170 0.002 0.000 0.290 461 I C -0.032 175.861 176.117 -0.373 0.000 0.999 461 I CA -0.686 60.445 61.300 -0.281 0.000 1.124 461 I CB 1.627 39.551 38.000 -0.125 0.000 1.289 461 I HN 0.422 nan 8.210 nan 0.000 0.441 462 H N 5.808 124.548 119.070 -0.549 0.000 2.610 462 H HA 0.340 4.897 4.556 0.002 0.000 0.336 462 H C -1.105 173.731 175.328 -0.819 0.000 1.087 462 H CA 0.299 55.811 56.048 -0.895 0.000 1.405 462 H CB 1.109 29.598 29.762 -2.121 0.000 1.460 462 H HN 0.289 nan 8.280 nan 0.000 0.538 463 F N 0.133 119.829 119.950 -0.423 0.000 2.532 463 F HA 0.448 4.976 4.527 0.002 0.000 0.321 463 F C 0.625 176.449 175.800 0.040 0.000 1.089 463 F CA -0.645 57.263 58.000 -0.153 0.000 0.926 463 F CB 2.383 41.357 39.000 -0.043 0.000 1.168 463 F HN 0.540 nan 8.300 nan 0.000 0.459 464 G N 2.967 111.933 108.800 0.277 0.000 2.590 464 G HA2 0.705 4.666 3.960 0.002 0.000 0.310 464 G HA3 0.705 4.666 3.960 0.002 0.000 0.310 464 G C -1.812 173.210 174.900 0.203 0.000 1.347 464 G CA -0.546 44.712 45.100 0.263 0.000 0.963 464 G HN 0.413 nan 8.290 nan 0.000 0.494 465 I N 1.627 122.299 120.570 0.171 0.000 2.478 465 I HA 0.257 4.428 4.170 0.002 0.000 0.287 465 I C 1.152 177.338 176.117 0.115 0.000 1.042 465 I CA -0.643 60.738 61.300 0.136 0.000 1.067 465 I CB 2.172 40.244 38.000 0.121 0.000 1.233 465 I HN 0.555 nan 8.210 nan 0.000 0.431 466 S N 4.004 119.782 115.700 0.130 0.000 2.336 466 S HA 0.444 4.915 4.470 0.002 0.000 0.216 466 S C 1.162 175.825 174.600 0.105 0.000 1.032 466 S CA 0.488 58.782 58.200 0.157 0.000 0.973 466 S CB -0.627 62.758 63.200 0.307 0.000 0.888 466 S HN 1.452 nan 8.310 nan 0.000 0.455 467 G N 1.838 110.701 108.800 0.105 0.000 2.782 467 G HA2 -0.130 3.831 3.960 0.002 0.000 0.228 467 G HA3 -0.130 3.831 3.960 0.002 0.000 0.228 467 G C -2.072 172.866 174.900 0.063 0.000 1.372 467 G CA -0.275 44.865 45.100 0.067 0.000 0.862 467 G HN 0.357 nan 8.290 nan 0.000 0.547 468 P HA 0.100 nan 4.420 nan 0.000 0.223 468 P C 0.949 178.272 177.300 0.038 0.000 1.151 468 P CA 2.072 65.231 63.100 0.098 0.000 0.787 468 P CB -0.004 31.846 31.700 0.250 0.000 0.788 469 S N -1.658 113.978 115.700 -0.107 0.000 2.688 469 S HA 0.369 4.840 4.470 0.002 0.000 0.275 469 S C 0.840 175.345 174.600 -0.158 0.000 1.175 469 S CA -0.705 57.408 58.200 -0.144 0.000 0.818 469 S CB 0.301 63.353 63.200 -0.247 0.000 1.157 469 S HN -0.005 nan 8.310 nan 0.000 0.482 470 I N -1.375 119.130 120.570 -0.109 0.000 2.830 470 I HA 0.293 4.464 4.170 0.002 0.000 0.263 470 I C 2.004 178.049 176.117 -0.119 0.000 1.230 470 I CA 0.937 62.193 61.300 -0.073 0.000 1.480 470 I CB -0.536 37.446 38.000 -0.029 0.000 1.095 470 I HN 0.653 nan 8.210 nan 0.000 0.455 471 A N 1.703 124.391 122.820 -0.220 0.000 2.066 471 A HA -0.095 4.226 4.320 0.002 0.000 0.218 471 A C 2.391 179.807 177.584 -0.279 0.000 1.157 471 A CA 1.823 53.713 52.037 -0.245 0.000 0.670 471 A CB -0.959 17.856 19.000 -0.310 0.000 0.804 471 A HN 0.629 nan 8.150 nan 0.000 0.453 472 T N -2.584 111.761 114.554 -0.349 0.000 3.037 472 T HA 0.146 4.497 4.350 0.002 0.000 0.251 472 T C 0.822 175.474 174.700 -0.080 0.000 1.079 472 T CA 0.412 62.378 62.100 -0.224 0.000 1.067 472 T CB -0.373 68.333 68.868 -0.270 0.000 0.948 472 T HN 0.328 nan 8.240 nan 0.000 0.496 473 K N 1.570 121.936 120.400 -0.057 0.000 2.524 473 K HA 0.340 4.661 4.320 0.002 0.000 0.279 473 K C -0.800 175.817 176.600 0.029 0.000 0.993 473 K CA -0.275 56.020 56.287 0.012 0.000 1.030 473 K CB 0.105 32.621 32.500 0.027 0.000 0.891 473 K HN 0.330 nan 8.250 nan 0.000 0.488 474 L N 4.847 126.111 121.223 0.068 0.000 2.466 474 L HA 0.562 4.903 4.340 0.002 0.000 0.258 474 L C -1.655 175.293 176.870 0.130 0.000 0.973 474 L CA -0.560 54.333 54.840 0.088 0.000 0.826 474 L CB 1.787 43.907 42.059 0.101 0.000 1.372 474 L HN 0.791 nan 8.230 nan 0.000 0.409 475 I N 2.923 123.575 120.570 0.137 0.000 2.433 475 I HA 0.619 4.790 4.170 0.002 0.000 0.292 475 I C -0.216 175.989 176.117 0.147 0.000 1.001 475 I CA -0.256 61.152 61.300 0.179 0.000 1.119 475 I CB 2.084 40.214 38.000 0.216 0.000 1.289 475 I HN 0.668 nan 8.210 nan 0.000 0.438 476 T N 4.395 119.032 114.554 0.138 0.000 2.647 476 T HA 0.491 4.842 4.350 0.002 0.000 0.295 476 T C -1.727 172.937 174.700 -0.061 0.000 1.126 476 T CA -0.461 61.677 62.100 0.064 0.000 1.040 476 T CB 1.931 70.857 68.868 0.097 0.000 1.472 476 T HN 0.601 nan 8.240 nan 0.000 0.500 477 Q N 1.089 120.754 119.800 -0.225 0.000 2.331 477 Q HA 0.552 4.893 4.340 0.002 0.000 0.272 477 Q C -1.395 174.100 176.000 -0.843 0.000 1.062 477 Q CA -0.633 54.823 55.803 -0.578 0.000 0.806 477 Q CB 2.962 31.219 28.738 -0.801 0.000 1.312 477 Q HN 0.600 nan 8.270 nan 0.000 0.431 478 L N 2.597 123.225 121.223 -0.992 0.000 2.292 478 L HA 0.515 4.856 4.340 0.002 0.000 0.284 478 L C -1.590 174.571 176.870 -1.182 0.000 1.065 478 L CA -0.460 53.606 54.840 -1.291 0.000 0.806 478 L CB 0.453 41.624 42.059 -1.479 0.000 1.175 478 L HN 0.608 nan 8.230 nan 0.000 0.431 479 Y N 3.439 123.379 120.300 -0.600 0.000 2.549 479 Y HA 0.497 5.048 4.550 0.002 0.000 0.339 479 Y C -0.617 174.943 175.900 -0.566 0.000 1.053 479 Y CA -0.598 57.250 58.100 -0.421 0.000 1.105 479 Y CB 1.511 39.846 38.460 -0.207 0.000 1.258 479 Y HN 0.354 nan 8.280 nan 0.000 0.478 480 F N 0.437 120.372 119.950 -0.025 0.000 2.420 480 F HA 0.258 4.786 4.527 0.001 0.000 0.342 480 F C 0.536 176.347 175.800 0.019 0.000 1.113 480 F CA -1.132 56.796 58.000 -0.121 0.000 1.059 480 F CB 1.009 39.831 39.000 -0.298 0.000 1.128 480 F HN 0.452 nan 8.300 nan 0.000 0.475 481 E N 1.888 122.248 120.200 0.266 0.000 2.765 481 E HA 0.132 4.483 4.350 0.002 0.000 0.256 481 E C 1.231 177.938 176.600 0.177 0.000 0.935 481 E CA 1.255 57.787 56.400 0.221 0.000 0.954 481 E CB 0.116 29.984 29.700 0.281 0.000 0.908 481 E HN 0.945 nan 8.360 nan 0.000 0.500 482 G N 4.134 112.997 108.800 0.106 0.000 2.234 482 G HA2 -0.315 3.646 3.960 0.002 0.000 0.260 482 G HA3 -0.315 3.646 3.960 0.002 0.000 0.260 482 G C 0.132 175.059 174.900 0.045 0.000 0.987 482 G CA 0.163 45.303 45.100 0.068 0.000 0.625 482 G HN 0.736 nan 8.290 nan 0.000 0.532 483 D N 1.861 122.295 120.400 0.058 0.000 2.479 483 D HA 0.174 4.815 4.640 0.002 0.000 0.257 483 D C 0.186 176.480 176.300 -0.010 0.000 1.230 483 D CA -0.724 53.293 54.000 0.029 0.000 0.912 483 D CB 1.114 41.952 40.800 0.063 0.000 1.130 483 D HN 0.273 nan 8.370 nan 0.000 0.515 484 P HA -0.110 nan 4.420 nan 0.000 0.222 484 P C 1.733 179.004 177.300 -0.047 0.000 1.147 484 P CA 0.557 63.635 63.100 -0.037 0.000 0.790 484 P CB 0.336 32.011 31.700 -0.042 0.000 0.780 485 L N -1.075 120.120 121.223 -0.048 0.000 2.291 485 L HA -0.065 4.276 4.340 0.002 0.000 0.214 485 L C 2.605 179.426 176.870 -0.082 0.000 1.120 485 L CA 0.554 55.367 54.840 -0.045 0.000 0.799 485 L CB -0.673 41.374 42.059 -0.021 0.000 0.925 485 L HN -0.132 nan 8.230 nan 0.000 0.446 486 I N 0.778 121.276 120.570 -0.120 0.000 2.087 486 I HA -0.265 3.906 4.170 0.002 0.000 0.240 486 I C -0.380 175.620 176.117 -0.195 0.000 1.054 486 I CA 1.706 62.874 61.300 -0.221 0.000 1.311 486 I CB -1.606 36.258 38.000 -0.225 0.000 1.024 486 I HN 0.245 nan 8.210 nan 0.000 0.402 487 P HA -0.091 nan 4.420 nan 0.000 0.234 487 P C 1.281 178.538 177.300 -0.071 0.000 1.167 487 P CA 1.409 64.451 63.100 -0.096 0.000 0.763 487 P CB -0.107 31.552 31.700 -0.067 0.000 0.835 488 M N -2.533 117.032 119.600 -0.058 0.000 2.465 488 M HA 0.105 4.586 4.480 0.002 0.000 0.249 488 M C 0.798 177.097 176.300 -0.001 0.000 1.130 488 M CA -0.028 55.261 55.300 -0.019 0.000 1.067 488 M CB -0.246 32.357 32.600 0.005 0.000 1.394 488 M HN -0.150 nan 8.290 nan 0.000 0.483 489 C N 4.237 123.511 119.300 -0.043 0.000 2.627 489 C HA 0.172 4.633 4.460 0.002 0.000 0.404 489 C C -0.975 174.000 174.990 -0.024 0.000 1.340 489 C CA -1.343 57.658 59.018 -0.028 0.000 1.758 489 C CB 0.301 27.948 27.740 -0.155 0.000 2.501 489 C HN 0.260 nan 8.230 nan 0.000 0.588 490 P HA -0.069 nan 4.420 nan 0.000 0.218 490 P C 1.441 178.744 177.300 0.004 0.000 1.149 490 P CA 1.465 64.612 63.100 0.078 0.000 0.817 490 P CB 0.032 31.835 31.700 0.172 0.000 0.785 491 I N -1.227 119.276 120.570 -0.113 0.000 2.252 491 I HA -0.175 3.996 4.170 0.002 0.000 0.245 491 I C 2.167 178.167 176.117 -0.196 0.000 1.102 491 I CA 1.164 62.274 61.300 -0.316 0.000 1.385 491 I CB -0.548 37.098 38.000 -0.590 0.000 1.064 491 I HN -0.174 nan 8.210 nan 0.000 0.414 492 V N 1.049 120.833 119.914 -0.217 0.000 2.295 492 V HA -0.271 3.850 4.120 0.002 0.000 0.246 492 V C 2.125 178.128 176.094 -0.153 0.000 1.049 492 V CA 1.811 63.964 62.300 -0.244 0.000 1.024 492 V CB -0.660 30.914 31.823 -0.414 0.000 0.648 492 V HN 0.398 nan 8.190 nan 0.000 0.447 493 K N 1.097 121.430 120.400 -0.112 0.000 2.574 493 K HA -0.077 4.244 4.320 0.002 0.000 0.193 493 K C 2.138 178.717 176.600 -0.035 0.000 1.035 493 K CA 1.139 57.385 56.287 -0.069 0.000 0.982 493 K CB -0.283 32.191 32.500 -0.044 0.000 0.795 493 K HN 0.655 nan 8.250 nan 0.000 0.491 494 S N 0.961 116.647 115.700 -0.024 0.000 2.419 494 S HA -0.106 4.365 4.470 0.002 0.000 0.233 494 S C 0.922 175.518 174.600 -0.006 0.000 1.016 494 S CA 0.479 58.695 58.200 0.027 0.000 0.974 494 S CB -0.464 62.777 63.200 0.068 0.000 0.786 494 S HN 0.185 nan 8.310 nan 0.000 0.492 495 I N 2.070 122.605 120.570 -0.057 0.000 2.379 495 I HA 0.272 4.443 4.170 0.002 0.000 0.290 495 I C 1.467 177.519 176.117 -0.108 0.000 1.063 495 I CA -0.202 61.032 61.300 -0.109 0.000 1.351 495 I CB 1.060 38.951 38.000 -0.181 0.000 1.410 495 I HN 0.232 nan 8.210 nan 0.000 0.505 496 A N 5.443 128.212 122.820 -0.085 0.000 1.969 496 A HA -0.146 4.175 4.320 0.002 0.000 0.218 496 A C 1.136 178.670 177.584 -0.084 0.000 1.169 496 A CA 0.914 52.916 52.037 -0.059 0.000 0.635 496 A CB -0.394 18.595 19.000 -0.017 0.000 0.810 496 A HN 0.819 nan 8.150 nan 0.000 0.445 497 N N 0.323 118.934 118.700 -0.148 0.000 2.414 497 N HA 0.216 4.957 4.740 0.002 0.000 0.256 497 N C -1.751 173.632 175.510 -0.212 0.000 1.029 497 N CA -1.785 51.174 53.050 -0.152 0.000 0.948 497 N CB 1.522 39.926 38.487 -0.138 0.000 1.102 497 N HN 0.018 nan 8.380 nan 0.000 0.496 498 P HA -0.152 nan 4.420 nan 0.000 0.220 498 P C 0.278 177.515 177.300 -0.104 0.000 1.148 498 P CA 1.273 64.311 63.100 -0.104 0.000 0.803 498 P CB 0.372 32.038 31.700 -0.057 0.000 0.782 499 E N 0.243 120.396 120.200 -0.077 0.000 2.150 499 E HA -0.073 4.277 4.350 0.002 0.000 0.193 499 E C 2.317 178.842 176.600 -0.125 0.000 0.985 499 E CA 1.185 57.589 56.400 0.006 0.000 0.814 499 E CB -0.542 29.271 29.700 0.188 0.000 0.752 499 E HN 0.207 nan 8.360 nan 0.000 0.466 500 A N 0.582 123.043 122.820 -0.598 0.000 1.930 500 A HA -0.123 4.198 4.320 0.002 0.000 0.217 500 A C 2.424 179.758 177.584 -0.418 0.000 1.175 500 A CA 0.953 52.388 52.037 -1.004 0.000 0.627 500 A CB -0.547 17.385 19.000 -1.781 0.000 0.815 500 A HN 0.130 nan 8.150 nan 0.000 0.443 501 V N 0.249 119.988 119.914 -0.291 0.000 2.392 501 V HA -0.284 3.836 4.120 0.002 0.000 0.249 501 V C 2.680 178.735 176.094 -0.066 0.000 1.059 501 V CA 2.022 64.227 62.300 -0.159 0.000 1.051 501 V CB -0.761 30.971 31.823 -0.152 0.000 0.658 501 V HN 0.538 nan 8.190 nan 0.000 0.455 502 Q N -0.186 119.585 119.800 -0.049 0.000 2.181 502 Q HA -0.254 4.086 4.340 0.002 0.000 0.205 502 Q C 2.251 178.281 176.000 0.051 0.000 0.980 502 Q CA 1.612 57.422 55.803 0.012 0.000 0.862 502 Q CB -0.423 28.332 28.738 0.029 0.000 0.905 502 Q HN 0.710 nan 8.270 nan 0.000 0.429 503 Q N -0.192 119.635 119.800 0.046 0.000 2.291 503 Q HA -0.042 4.299 4.340 0.002 0.000 0.206 503 Q C 1.727 177.810 176.000 0.138 0.000 0.976 503 Q CA 0.605 56.453 55.803 0.075 0.000 0.875 503 Q CB 0.082 28.872 28.738 0.086 0.000 0.927 503 Q HN 0.377 nan 8.270 nan 0.000 0.450 504 L N 0.267 121.582 121.223 0.153 0.000 2.592 504 L HA 0.189 4.529 4.340 0.002 0.000 0.227 504 L C 0.481 177.451 176.870 0.167 0.000 1.127 504 L CA -0.115 54.866 54.840 0.235 0.000 0.884 504 L CB 0.225 42.403 42.059 0.199 0.000 1.065 504 L HN 0.094 nan 8.230 nan 0.000 0.457 505 I N 0.941 121.601 120.570 0.151 0.000 2.315 505 I HA 0.288 4.459 4.170 0.002 0.000 0.291 505 I C 0.608 176.792 176.117 0.110 0.000 1.006 505 I CA -0.386 60.965 61.300 0.085 0.000 1.265 505 I CB 1.369 39.420 38.000 0.084 0.000 1.387 505 I HN -0.046 nan 8.210 nan 0.000 0.475 506 A N 7.871 130.687 122.820 -0.007 0.000 2.401 506 A HA 0.408 4.729 4.320 0.002 0.000 0.259 506 A C -0.083 177.682 177.584 0.302 0.000 1.103 506 A CA -0.522 51.595 52.037 0.132 0.000 0.789 506 A CB 0.279 19.222 19.000 -0.095 0.000 1.035 506 A HN 0.571 nan 8.150 nan 0.000 0.491 507 K N 2.015 122.587 120.400 0.286 0.000 2.130 507 K HA 0.313 4.634 4.320 0.002 0.000 0.268 507 K C -0.462 176.184 176.600 0.077 0.000 0.983 507 K CA -0.815 55.596 56.287 0.207 0.000 0.893 507 K CB 1.691 34.254 32.500 0.106 0.000 1.066 507 K HN 0.599 nan 8.250 nan 0.000 0.450 508 L N 2.192 123.364 121.223 -0.085 0.000 2.540 508 L HA -0.021 4.320 4.340 0.002 0.000 0.276 508 L C -0.218 176.502 176.870 -0.250 0.000 1.212 508 L CA 0.819 55.371 54.840 -0.481 0.000 0.893 508 L CB 0.032 41.924 42.059 -0.278 0.000 1.138 508 L HN 0.525 nan 8.230 nan 0.000 0.491 509 D N 4.848 125.077 120.400 -0.285 0.000 2.404 509 D HA 0.189 4.830 4.640 0.002 0.000 0.267 509 D C 0.761 176.995 176.300 -0.110 0.000 1.194 509 D CA -0.378 53.546 54.000 -0.128 0.000 0.910 509 D CB 0.704 41.464 40.800 -0.067 0.000 1.090 509 D HN 0.489 nan 8.370 nan 0.000 0.511 510 M N 1.366 120.912 119.600 -0.089 0.000 2.279 510 M HA -0.086 4.394 4.480 0.002 0.000 0.264 510 M C 1.206 177.480 176.300 -0.044 0.000 1.062 510 M CA 0.778 56.039 55.300 -0.064 0.000 1.099 510 M CB -0.627 31.942 32.600 -0.051 0.000 1.394 510 M HN 0.372 nan 8.290 nan 0.000 0.426 511 N N 0.539 119.215 118.700 -0.038 0.000 2.309 511 N HA -0.138 4.603 4.740 0.002 0.000 0.182 511 N C 1.219 176.711 175.510 -0.029 0.000 1.018 511 N CA 1.004 54.036 53.050 -0.030 0.000 0.876 511 N CB -0.391 38.079 38.487 -0.027 0.000 0.972 511 N HN 0.373 nan 8.380 nan 0.000 0.434 512 N N 0.347 119.029 118.700 -0.030 0.000 2.325 512 N HA 0.149 4.890 4.740 0.002 0.000 0.182 512 N C -0.098 175.405 175.510 -0.011 0.000 1.088 512 N CA -0.140 52.897 53.050 -0.022 0.000 0.879 512 N CB 0.242 38.719 38.487 -0.017 0.000 0.983 512 N HN 0.138 nan 8.380 nan 0.000 0.471 513 A N 0.373 123.183 122.820 -0.017 0.000 2.466 513 A HA 0.219 4.540 4.320 0.002 0.000 0.238 513 A C -0.040 177.542 177.584 -0.002 0.000 1.074 513 A CA -0.006 52.026 52.037 -0.008 0.000 0.774 513 A CB 0.068 19.056 19.000 -0.020 0.000 1.015 513 A HN 0.228 nan 8.150 nan 0.000 0.498 514 N N 1.765 120.469 118.700 0.006 0.000 2.485 514 N HA 0.394 5.135 4.740 0.002 0.000 0.243 514 N C -2.852 172.660 175.510 0.004 0.000 0.987 514 N CA -1.489 51.565 53.050 0.007 0.000 0.940 514 N CB 0.973 39.470 38.487 0.015 0.000 1.122 514 N HN 0.277 nan 8.380 nan 0.000 0.509 515 P HA -0.012 nan 4.420 nan 0.000 0.263 515 P C 0.434 177.735 177.300 0.001 0.000 1.175 515 P CA 0.233 63.332 63.100 -0.002 0.000 0.761 515 P CB 0.385 32.083 31.700 -0.004 0.000 0.794 516 M N -0.363 119.236 119.600 -0.000 0.000 2.762 516 M HA -0.252 4.229 4.480 0.002 0.000 0.190 516 M C 0.229 176.531 176.300 0.003 0.000 0.586 516 M CA 1.362 56.662 55.300 0.000 0.000 0.620 516 M CB -2.013 30.587 32.600 0.000 0.000 2.269 516 M HN 0.517 nan 8.290 nan 0.000 0.563 517 D N -0.396 120.007 120.400 0.006 0.000 3.018 517 D HA 0.239 4.880 4.640 0.002 0.000 0.198 517 D C 0.039 176.348 176.300 0.014 0.000 1.474 517 D CA 1.573 55.579 54.000 0.010 0.000 1.429 517 D CB 0.719 41.527 40.800 0.013 0.000 1.289 517 D HN 0.585 nan 8.370 nan 0.000 0.310 518 C N 0.947 120.259 119.300 0.020 0.000 3.170 518 C HA 0.792 5.253 4.460 0.002 0.000 0.319 518 C C 0.009 175.018 174.990 0.031 0.000 1.260 518 C CA -1.253 57.783 59.018 0.031 0.000 1.374 518 C CB 0.336 28.104 27.740 0.047 0.000 1.739 518 C HN 0.358 nan 8.230 nan 0.000 0.479 519 L N 1.849 123.097 121.223 0.042 0.000 2.488 519 L HA 0.781 5.122 4.340 0.002 0.000 0.249 519 L C 0.699 177.603 176.870 0.057 0.000 1.151 519 L CA 0.004 54.859 54.840 0.026 0.000 0.806 519 L CB 1.152 43.226 42.059 0.024 0.000 1.261 519 L HN 1.096 nan 8.230 nan 0.000 0.484 520 A N 0.117 122.929 122.820 -0.014 0.000 2.515 520 A HA 0.714 5.035 4.320 0.002 0.000 0.298 520 A C -1.946 175.546 177.584 -0.152 0.000 1.059 520 A CA -0.345 51.711 52.037 0.031 0.000 0.698 520 A CB 1.254 20.268 19.000 0.023 0.000 1.289 520 A HN 0.481 nan 8.150 nan 0.000 0.404 521 Y N -0.007 120.376 120.300 0.139 0.000 2.462 521 Y HA 0.681 5.232 4.550 0.001 0.000 0.346 521 Y C 0.241 176.223 175.900 0.136 0.000 0.976 521 Y CA -0.447 57.745 58.100 0.153 0.000 1.044 521 Y CB 2.266 40.858 38.460 0.220 0.000 1.230 521 Y HN 0.771 nan 8.280 nan 0.000 0.455 522 R N 2.961 123.606 120.500 0.241 0.000 2.295 522 R HA 0.515 4.856 4.340 0.002 0.000 0.324 522 R C -2.238 174.227 176.300 0.276 0.000 0.968 522 R CA -0.449 55.764 56.100 0.189 0.000 0.837 522 R CB 0.315 30.677 30.300 0.102 0.000 1.133 522 R HN 0.529 nan 8.270 nan 0.000 0.450 523 F N 4.549 124.543 119.950 0.073 0.000 2.610 523 F HA 0.424 4.952 4.527 0.001 0.000 0.355 523 F C -1.234 174.614 175.800 0.079 0.000 1.140 523 F CA -1.051 56.968 58.000 0.032 0.000 1.037 523 F CB 1.138 40.106 39.000 -0.053 0.000 1.287 523 F HN 0.544 nan 8.300 nan 0.000 0.457 524 D N 6.323 126.542 120.400 -0.301 0.000 2.210 524 D HA 0.478 5.119 4.640 0.002 0.000 0.249 524 D C -0.209 175.763 176.300 -0.546 0.000 1.062 524 D CA 0.150 53.983 54.000 -0.278 0.000 0.891 524 D CB 2.311 43.026 40.800 -0.141 0.000 1.186 524 D HN 0.407 nan 8.370 nan 0.000 0.432 525 I N 0.887 121.240 120.570 -0.362 0.000 2.474 525 I HA 0.284 4.455 4.170 0.002 0.000 0.294 525 I C -0.485 175.538 176.117 -0.156 0.000 1.005 525 I CA -0.993 60.106 61.300 -0.336 0.000 1.113 525 I CB 2.151 39.989 38.000 -0.270 0.000 1.289 525 I HN -0.090 nan 8.210 nan 0.000 0.436 526 V N 6.735 126.583 119.914 -0.110 0.000 2.409 526 V HA 0.462 4.583 4.120 0.002 0.000 0.291 526 V C 0.072 176.164 176.094 -0.004 0.000 1.020 526 V CA -0.526 61.744 62.300 -0.050 0.000 0.848 526 V CB 1.422 33.216 31.823 -0.049 0.000 0.990 526 V HN 0.487 nan 8.190 nan 0.000 0.430 527 L N 3.732 124.964 121.223 0.016 0.000 2.358 527 L HA 0.620 4.961 4.340 0.002 0.000 0.268 527 L C 0.693 177.601 176.870 0.064 0.000 1.032 527 L CA -1.061 53.808 54.840 0.048 0.000 0.805 527 L CB 1.134 43.224 42.059 0.053 0.000 1.253 527 L HN 0.534 nan 8.230 nan 0.000 0.452 528 R N 0.485 121.037 120.500 0.087 0.000 2.566 528 R HA 0.052 4.393 4.340 0.002 0.000 0.273 528 R C 0.304 176.728 176.300 0.205 0.000 0.981 528 R CA 0.028 56.202 56.100 0.124 0.000 1.091 528 R CB -0.052 30.336 30.300 0.147 0.000 0.924 528 R HN 0.809 nan 8.270 nan 0.000 0.411 529 G N 1.976 110.831 108.800 0.092 0.000 2.380 529 G HA2 -0.049 3.912 3.960 0.002 0.000 0.242 529 G HA3 -0.049 3.912 3.960 0.002 0.000 0.242 529 G C -0.537 174.567 174.900 0.341 0.000 1.298 529 G CA -0.309 44.857 45.100 0.111 0.000 0.878 529 G HN 0.563 nan 8.290 nan 0.000 0.542 530 Q N 1.135 121.134 119.800 0.333 0.000 2.325 530 Q HA 0.484 4.825 4.340 0.002 0.000 0.262 530 Q C 0.208 176.120 176.000 -0.147 0.000 0.968 530 Q CA -0.844 54.894 55.803 -0.108 0.000 0.877 530 Q CB 0.965 29.631 28.738 -0.120 0.000 1.253 530 Q HN 0.778 nan 8.270 nan 0.000 0.448 531 R N 0.329 120.664 120.500 -0.276 0.000 2.888 531 R HA 0.739 5.079 4.340 0.002 0.000 0.266 531 R C -1.020 175.094 176.300 -0.310 0.000 1.020 531 R CA -0.821 55.097 56.100 -0.304 0.000 0.963 531 R CB 0.767 30.916 30.300 -0.253 0.000 1.197 531 R HN 0.350 nan 8.270 nan 0.000 0.481 532 K N 0.555 120.791 120.400 -0.274 0.000 2.202 532 K HA 0.227 4.548 4.320 0.002 0.000 0.264 532 K C 0.318 176.757 176.600 -0.270 0.000 1.010 532 K CA 0.053 56.204 56.287 -0.226 0.000 0.940 532 K CB 0.202 32.600 32.500 -0.171 0.000 0.983 532 K HN 0.786 nan 8.250 nan 0.000 0.475 533 T N -0.267 114.163 114.554 -0.207 0.000 2.898 533 T HA 0.479 4.830 4.350 0.002 0.000 0.301 533 T C 0.009 174.629 174.700 -0.135 0.000 1.049 533 T CA 0.158 62.145 62.100 -0.188 0.000 1.095 533 T CB 0.135 68.946 68.868 -0.095 0.000 0.976 533 T HN 1.136 nan 8.240 nan 0.000 0.539 534 H N -0.505 118.534 119.070 -0.052 0.000 3.038 534 H HA 0.437 4.994 4.556 0.001 0.000 0.362 534 H C -0.371 174.966 175.328 0.016 0.000 1.167 534 H CA -2.600 53.376 56.048 -0.120 0.000 1.197 534 H CB -0.303 29.401 29.762 -0.098 0.000 1.840 534 H HN 0.569 nan 8.280 nan 0.000 0.540 535 F N -0.814 119.214 119.950 0.130 0.000 3.105 535 F HA -0.270 4.258 4.527 0.001 0.000 0.280 535 F C 0.939 176.780 175.800 0.068 0.000 0.894 535 F CA 1.342 59.369 58.000 0.044 0.000 0.992 535 F CB -1.588 37.387 39.000 -0.042 0.000 1.047 535 F HN 0.769 nan 8.300 nan 0.000 0.607 536 E N 0.000 120.296 120.200 0.161 0.000 2.725 536 E HA 0.000 4.351 4.350 0.002 0.000 0.291 536 E CA 0.000 56.470 56.400 0.117 0.000 0.976 536 E CB 0.000 29.742 29.700 0.070 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440