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 3pca_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 0.000 177.298 177.300 -0.003 0.000 1.155 301 P CA 0.000 63.097 63.100 -0.004 0.000 0.800 301 P CB 0.000 31.698 31.700 -0.004 0.000 0.726 302 A N -0.089 122.728 122.820 -0.005 0.000 2.483 302 A HA 0.545 4.866 4.320 0.003 0.000 0.238 302 A C 0.443 178.030 177.584 0.005 0.000 1.070 302 A CA 0.943 52.980 52.037 0.000 0.000 0.770 302 A CB -0.513 18.486 19.000 -0.002 0.000 1.008 302 A HN 1.007 nan 8.150 nan 0.000 0.497 303 Q N 1.012 120.818 119.800 0.010 0.000 2.340 303 Q HA 0.489 4.830 4.340 0.003 0.000 0.268 303 Q C -0.669 175.340 176.000 0.015 0.000 1.031 303 Q CA -0.270 55.538 55.803 0.008 0.000 0.804 303 Q CB 1.192 29.930 28.738 0.001 0.000 1.286 303 Q HN 0.867 nan 8.270 nan 0.000 0.448 304 D N 1.238 121.645 120.400 0.013 0.000 2.545 304 D HA 0.085 4.726 4.640 0.003 0.000 0.227 304 D C 0.383 176.679 176.300 -0.006 0.000 1.150 304 D CA 0.409 54.419 54.000 0.016 0.000 1.046 304 D CB 0.025 40.835 40.800 0.017 0.000 1.098 304 D HN 0.656 nan 8.370 nan 0.000 0.502 305 N N -0.122 118.568 118.700 -0.016 0.000 2.273 305 N HA 0.072 4.813 4.740 0.003 0.000 0.192 305 N C -0.245 175.210 175.510 -0.092 0.000 1.132 305 N CA -0.381 52.640 53.050 -0.048 0.000 0.887 305 N CB 0.631 39.093 38.487 -0.042 0.000 1.048 305 N HN -0.020 nan 8.380 nan 0.000 0.490 306 S N -0.103 115.533 115.700 -0.106 0.000 2.664 306 S HA 0.602 5.073 4.470 0.003 0.000 0.304 306 S C -0.530 173.906 174.600 -0.273 0.000 1.099 306 S CA -0.873 57.175 58.200 -0.253 0.000 1.003 306 S CB 1.826 64.787 63.200 -0.397 0.000 1.092 306 S HN 0.044 nan 8.310 nan 0.000 0.525 307 R N 0.365 120.606 120.500 -0.432 0.000 2.750 307 R HA 0.554 4.895 4.340 0.003 0.000 0.281 307 R C -1.749 174.257 176.300 -0.490 0.000 0.972 307 R CA -0.501 55.431 56.100 -0.281 0.000 0.912 307 R CB 1.186 31.385 30.300 -0.169 0.000 1.187 307 R HN 0.555 nan 8.270 nan 0.000 0.464 308 F N 0.380 120.343 119.950 0.023 0.000 2.482 308 F HA 0.315 4.843 4.527 0.002 0.000 0.331 308 F C 0.612 176.434 175.800 0.036 0.000 1.115 308 F CA -1.033 56.991 58.000 0.040 0.000 0.955 308 F CB 1.621 40.641 39.000 0.033 0.000 1.136 308 F HN 0.019 nan 8.300 nan 0.000 0.452 309 V N 4.895 124.920 119.914 0.185 0.000 2.720 309 V HA -0.116 4.006 4.120 0.003 0.000 0.307 309 V C 0.688 176.843 176.094 0.102 0.000 1.071 309 V CA -0.091 62.265 62.300 0.093 0.000 1.199 309 V CB -0.276 31.546 31.823 -0.001 0.000 0.900 309 V HN 0.364 nan 8.190 nan 0.000 0.494 310 I N 4.988 125.602 120.570 0.072 0.000 2.648 310 I HA 0.114 4.286 4.170 0.003 0.000 0.284 310 I C 1.052 177.207 176.117 0.063 0.000 1.153 310 I CA 0.326 61.667 61.300 0.068 0.000 1.426 310 I CB -0.093 37.940 38.000 0.055 0.000 1.381 310 I HN 0.645 nan 8.210 nan 0.000 0.571 311 R N 3.219 123.763 120.500 0.074 0.000 2.537 311 R HA 0.014 4.355 4.340 0.003 0.000 0.280 311 R C -0.139 176.237 176.300 0.127 0.000 1.058 311 R CA -0.304 55.861 56.100 0.107 0.000 1.057 311 R CB 0.329 30.670 30.300 0.068 0.000 0.973 311 R HN 0.461 nan 8.270 nan 0.000 0.438 312 D N 2.485 122.994 120.400 0.182 0.000 2.411 312 D HA 0.056 4.698 4.640 0.003 0.000 0.225 312 D C 0.385 176.872 176.300 0.311 0.000 1.156 312 D CA -0.095 54.012 54.000 0.179 0.000 0.874 312 D CB 0.660 41.518 40.800 0.097 0.000 1.034 312 D HN 0.359 nan 8.370 nan 0.000 0.502 313 R N 2.616 123.246 120.500 0.217 0.000 2.323 313 R HA 0.097 4.439 4.340 0.003 0.000 0.198 313 R C 0.824 177.237 176.300 0.189 0.000 0.988 313 R CA 0.137 56.357 56.100 0.201 0.000 1.041 313 R CB 0.329 30.696 30.300 0.112 0.000 0.926 313 R HN 0.310 nan 8.270 nan 0.000 0.476 314 N N -0.611 118.209 118.700 0.200 0.000 2.368 314 N HA -0.080 4.662 4.740 0.003 0.000 0.178 314 N C 0.855 176.497 175.510 0.221 0.000 1.076 314 N CA 0.382 53.534 53.050 0.170 0.000 0.889 314 N CB 0.208 38.775 38.487 0.134 0.000 1.040 314 N HN 0.362 nan 8.380 nan 0.000 0.463 315 W N 1.906 123.226 121.300 0.034 0.000 2.480 315 W HA 0.004 4.665 4.660 0.000 0.000 0.299 315 W C 0.324 176.800 176.519 -0.072 0.000 1.187 315 W CA 0.726 58.046 57.345 -0.043 0.000 1.347 315 W CB -0.175 29.229 29.460 -0.093 0.000 1.121 315 W HN -0.004 nan 8.180 nan 0.000 0.533 316 H N 1.464 120.628 119.070 0.158 0.000 2.679 316 H HA 0.091 4.649 4.556 0.003 0.000 0.369 316 H C -1.769 173.567 175.328 0.012 0.000 1.178 316 H CA -0.716 55.363 56.048 0.052 0.000 1.419 316 H CB 0.113 29.936 29.762 0.102 0.000 1.458 316 H HN -0.118 nan 8.280 nan 0.000 0.605 317 P HA 0.025 nan 4.420 nan 0.000 0.271 317 P C 0.102 177.468 177.300 0.109 0.000 1.218 317 P CA -0.358 62.792 63.100 0.082 0.000 0.780 317 P CB 1.143 32.889 31.700 0.075 0.000 0.901 318 K N 1.175 121.626 120.400 0.084 0.000 2.118 318 K HA 0.315 4.637 4.320 0.003 0.000 0.240 318 K C 1.504 178.149 176.600 0.075 0.000 1.035 318 K CA -0.334 55.998 56.287 0.076 0.000 0.899 318 K CB 0.229 32.766 32.500 0.061 0.000 1.085 318 K HN 0.441 nan 8.250 nan 0.000 0.498 319 A N 0.834 123.689 122.820 0.058 0.000 1.872 319 A HA -0.067 4.254 4.320 0.003 0.000 0.214 319 A C 0.739 178.347 177.584 0.041 0.000 1.187 319 A CA 0.899 52.964 52.037 0.048 0.000 0.614 319 A CB -0.150 18.868 19.000 0.030 0.000 0.826 319 A HN 0.392 nan 8.150 nan 0.000 0.442 320 L N 2.054 123.298 121.223 0.036 0.000 2.270 320 L HA 0.454 4.796 4.340 0.003 0.000 0.286 320 L C -0.152 176.744 176.870 0.044 0.000 1.059 320 L CA 0.670 55.526 54.840 0.027 0.000 0.839 320 L CB 0.670 42.739 42.059 0.017 0.000 1.221 320 L HN 0.241 nan 8.230 nan 0.000 0.431 321 T N 2.806 117.396 114.554 0.060 0.000 3.305 321 T HA 0.381 4.732 4.350 0.003 0.000 0.348 321 T C -1.928 172.831 174.700 0.097 0.000 1.394 321 T CA -1.423 60.731 62.100 0.090 0.000 1.549 321 T CB 0.788 69.738 68.868 0.137 0.000 0.962 321 T HN 0.368 nan 8.240 nan 0.000 0.609 322 P HA -0.192 nan 4.420 nan 0.000 0.219 322 P C 1.062 178.398 177.300 0.060 0.000 1.153 322 P CA 1.330 64.453 63.100 0.039 0.000 0.865 322 P CB 0.144 31.856 31.700 0.020 0.000 0.788 323 D N -2.355 118.097 120.400 0.086 0.000 2.218 323 D HA -0.156 4.486 4.640 0.003 0.000 0.204 323 D C 0.699 177.105 176.300 0.177 0.000 0.976 323 D CA 0.872 54.928 54.000 0.093 0.000 0.853 323 D CB -0.619 40.225 40.800 0.074 0.000 0.939 323 D HN 0.250 nan 8.370 nan 0.000 0.481 324 Y N 2.648 122.989 120.300 0.068 0.000 2.691 324 Y HA 0.166 4.717 4.550 0.003 0.000 0.338 324 Y C 1.063 177.014 175.900 0.086 0.000 1.148 324 Y CA -1.127 57.056 58.100 0.138 0.000 1.430 324 Y CB -0.407 38.150 38.460 0.163 0.000 1.303 324 Y HN -0.247 nan 8.280 nan 0.000 0.499 325 K N 1.329 121.794 120.400 0.110 0.000 2.107 325 K HA -0.224 4.098 4.320 0.003 0.000 0.211 325 K C 1.697 178.207 176.600 -0.149 0.000 1.049 325 K CA 2.381 58.645 56.287 -0.037 0.000 0.927 325 K CB -0.105 32.369 32.500 -0.043 0.000 0.714 325 K HN 0.513 nan 8.250 nan 0.000 0.452 326 T N 0.671 115.063 114.554 -0.271 0.000 2.881 326 T HA -0.145 4.206 4.350 0.003 0.000 0.270 326 T C 2.038 176.515 174.700 -0.372 0.000 1.068 326 T CA 1.529 63.446 62.100 -0.305 0.000 1.131 326 T CB -0.285 68.434 68.868 -0.248 0.000 0.871 326 T HN 0.456 nan 8.240 nan 0.000 0.479 327 S N 1.344 116.712 115.700 -0.552 0.000 2.419 327 S HA -0.071 4.401 4.470 0.003 0.000 0.233 327 S C 2.010 176.523 174.600 -0.144 0.000 1.016 327 S CA 0.672 58.679 58.200 -0.322 0.000 0.974 327 S CB -0.760 62.301 63.200 -0.232 0.000 0.786 327 S HN 0.538 nan 8.310 nan 0.000 0.492 328 I N 2.119 122.618 120.570 -0.119 0.000 2.099 328 I HA -0.181 3.991 4.170 0.003 0.000 0.239 328 I C 3.044 179.130 176.117 -0.052 0.000 1.066 328 I CA 1.580 62.842 61.300 -0.064 0.000 1.324 328 I CB -0.694 37.275 38.000 -0.051 0.000 1.037 328 I HN 0.483 nan 8.210 nan 0.000 0.401 329 A N 0.327 123.112 122.820 -0.060 0.000 2.119 329 A HA -0.009 4.313 4.320 0.003 0.000 0.216 329 A C 1.850 179.409 177.584 -0.042 0.000 1.152 329 A CA 0.659 52.670 52.037 -0.043 0.000 0.708 329 A CB -0.294 18.682 19.000 -0.039 0.000 0.805 329 A HN 0.379 nan 8.150 nan 0.000 0.460 330 R N 0.471 120.936 120.500 -0.058 0.000 2.696 330 R HA 0.184 4.525 4.340 0.003 0.000 0.355 330 R C -0.516 175.764 176.300 -0.033 0.000 1.138 330 R CA 0.430 56.502 56.100 -0.046 0.000 1.059 330 R CB 0.302 30.569 30.300 -0.054 0.000 1.380 330 R HN 0.459 nan 8.270 nan 0.000 0.578 331 S N -0.015 115.669 115.700 -0.027 0.000 2.521 331 S HA 0.602 5.074 4.470 0.003 0.000 0.295 331 S C -2.623 171.973 174.600 -0.006 0.000 1.098 331 S CA -1.734 56.459 58.200 -0.012 0.000 0.999 331 S CB 2.215 65.409 63.200 -0.011 0.000 1.034 331 S HN -0.119 nan 8.310 nan 0.000 0.483 332 P HA 0.415 nan 4.420 nan 0.000 0.271 332 P C 0.227 177.529 177.300 0.004 0.000 1.218 332 P CA -0.663 62.438 63.100 0.002 0.000 0.780 332 P CB 0.565 32.268 31.700 0.005 0.000 0.901 333 R N 0.025 120.526 120.500 0.003 0.000 2.265 333 R HA 0.134 4.476 4.340 0.003 0.000 0.194 333 R C 0.495 176.799 176.300 0.007 0.000 0.931 333 R CA 0.434 56.537 56.100 0.004 0.000 1.032 333 R CB 0.145 30.447 30.300 0.002 0.000 0.980 333 R HN 0.564 nan 8.270 nan 0.000 0.497 334 Q N 0.352 120.156 119.800 0.007 0.000 2.227 334 Q HA 0.446 4.788 4.340 0.003 0.000 0.245 334 Q C -0.372 175.634 176.000 0.010 0.000 0.926 334 Q CA -0.418 55.390 55.803 0.008 0.000 0.895 334 Q CB 1.546 30.288 28.738 0.007 0.000 1.230 334 Q HN 0.057 nan 8.270 nan 0.000 0.450 335 A N 2.310 125.137 122.820 0.012 0.000 2.445 335 A HA 0.298 4.620 4.320 0.003 0.000 0.242 335 A C 0.104 177.696 177.584 0.014 0.000 1.075 335 A CA -0.369 51.677 52.037 0.014 0.000 0.777 335 A CB 0.059 19.068 19.000 0.015 0.000 1.013 335 A HN 0.692 nan 8.150 nan 0.000 0.493 336 L N 1.748 122.980 121.223 0.015 0.000 2.461 336 L HA 0.152 4.493 4.340 0.003 0.000 0.272 336 L C -0.099 176.780 176.870 0.014 0.000 1.197 336 L CA -0.348 54.500 54.840 0.014 0.000 0.836 336 L CB 0.524 42.592 42.059 0.014 0.000 1.105 336 L HN 0.408 nan 8.230 nan 0.000 0.477 337 V N 2.341 122.263 119.914 0.013 0.000 2.406 337 V HA 0.132 4.254 4.120 0.003 0.000 0.272 337 V C 0.356 176.459 176.094 0.016 0.000 1.043 337 V CA -0.271 62.037 62.300 0.014 0.000 0.915 337 V CB 1.341 33.171 31.823 0.012 0.000 0.988 337 V HN 0.789 nan 8.190 nan 0.000 0.466 338 S N 6.532 122.243 115.700 0.018 0.000 2.545 338 S HA 0.658 5.129 4.470 0.003 0.000 0.275 338 S C -0.139 174.474 174.600 0.022 0.000 1.299 338 S CA -0.317 57.896 58.200 0.021 0.000 1.048 338 S CB 0.539 63.754 63.200 0.025 0.000 0.938 338 S HN 0.684 nan 8.310 nan 0.000 0.496 339 I N -0.027 120.557 120.570 0.024 0.000 2.769 339 I HA 0.673 4.844 4.170 0.003 0.000 0.298 339 I C -2.748 173.387 176.117 0.031 0.000 1.128 339 I CA -2.748 58.567 61.300 0.025 0.000 1.031 339 I CB 1.368 39.380 38.000 0.021 0.000 1.235 339 I HN 0.319 nan 8.210 nan 0.000 0.423 340 P HA 0.243 nan 4.420 nan 0.000 0.272 340 P C -1.109 176.215 177.300 0.041 0.000 1.223 340 P CA -0.182 62.939 63.100 0.036 0.000 0.784 340 P CB 0.567 32.286 31.700 0.032 0.000 0.923 341 Q N 0.586 120.416 119.800 0.051 0.000 2.332 341 Q HA 0.394 4.735 4.340 0.003 0.000 0.263 341 Q C 0.330 176.362 176.000 0.052 0.000 0.979 341 Q CA 0.066 55.908 55.803 0.065 0.000 0.885 341 Q CB 0.671 29.468 28.738 0.098 0.000 1.218 341 Q HN 0.653 nan 8.270 nan 0.000 0.405 342 S N 1.148 116.879 115.700 0.052 0.000 2.806 342 S HA 0.380 4.852 4.470 0.003 0.000 0.306 342 S C 0.646 175.273 174.600 0.046 0.000 1.167 342 S CA -0.905 57.319 58.200 0.040 0.000 0.847 342 S CB 0.444 63.661 63.200 0.029 0.000 1.216 342 S HN 0.754 nan 8.310 nan 0.000 0.532 343 I N 1.283 121.874 120.570 0.035 0.000 2.335 343 I HA -0.176 3.996 4.170 0.003 0.000 0.251 343 I C 2.147 178.283 176.117 0.033 0.000 1.129 343 I CA 1.533 62.854 61.300 0.035 0.000 1.402 343 I CB -0.371 37.642 38.000 0.022 0.000 1.069 343 I HN 0.750 nan 8.210 nan 0.000 0.424 344 S N 0.574 116.289 115.700 0.025 0.000 2.359 344 S HA -0.217 4.255 4.470 0.003 0.000 0.224 344 S C 1.647 176.256 174.600 0.015 0.000 1.035 344 S CA 1.896 60.106 58.200 0.017 0.000 1.018 344 S CB -0.172 63.036 63.200 0.014 0.000 0.876 344 S HN 0.530 nan 8.310 nan 0.000 0.448 345 E N 0.044 120.259 120.200 0.026 0.000 2.364 345 E HA 0.048 4.399 4.350 0.003 0.000 0.196 345 E C 2.018 178.633 176.600 0.025 0.000 0.990 345 E CA 0.913 57.322 56.400 0.015 0.000 0.886 345 E CB -0.312 29.404 29.700 0.026 0.000 0.866 345 E HN 0.629 nan 8.360 nan 0.000 0.493 346 T N -1.861 112.754 114.554 0.101 0.000 3.107 346 T HA 0.073 4.425 4.350 0.003 0.000 0.249 346 T C 0.906 175.722 174.700 0.194 0.000 1.096 346 T CA 0.351 62.599 62.100 0.246 0.000 1.012 346 T CB -0.384 68.670 68.868 0.310 0.000 0.977 346 T HN 0.144 nan 8.240 nan 0.000 0.527 347 T N -1.900 112.697 114.554 0.072 0.000 2.927 347 T HA 0.802 5.154 4.350 0.003 0.000 0.286 347 T C 0.030 174.724 174.700 -0.011 0.000 1.040 347 T CA -0.432 61.693 62.100 0.041 0.000 1.010 347 T CB 1.873 70.757 68.868 0.026 0.000 1.177 347 T HN 0.586 nan 8.240 nan 0.000 0.546 348 G N 0.398 109.182 108.800 -0.027 0.000 2.466 348 G HA2 0.601 4.563 3.960 0.003 0.000 0.291 348 G HA3 0.601 4.563 3.960 0.003 0.000 0.291 348 G C -3.178 171.656 174.900 -0.111 0.000 1.460 348 G CA -1.077 43.990 45.100 -0.055 0.000 0.791 348 G HN 0.795 nan 8.290 nan 0.000 0.505 349 P HA 0.240 nan 4.420 nan 0.000 0.271 349 P C -1.063 175.903 177.300 -0.556 0.000 1.218 349 P CA -0.412 62.424 63.100 -0.441 0.000 0.780 349 P CB 1.218 32.516 31.700 -0.669 0.000 0.901 350 N N 1.950 120.339 118.700 -0.519 0.000 2.446 350 N HA 0.173 4.915 4.740 0.003 0.000 0.265 350 N C -0.712 174.542 175.510 -0.427 0.000 0.975 350 N CA -0.522 52.324 53.050 -0.340 0.000 0.928 350 N CB 0.320 38.714 38.487 -0.155 0.000 1.160 350 N HN 0.147 nan 8.380 nan 0.000 0.495 351 F N 1.550 121.508 119.950 0.014 0.000 2.660 351 F HA 0.240 4.768 4.527 0.002 0.000 0.297 351 F C 2.025 177.833 175.800 0.012 0.000 1.132 351 F CA -0.308 57.709 58.000 0.029 0.000 1.372 351 F CB 0.119 39.189 39.000 0.117 0.000 1.003 351 F HN 0.419 nan 8.300 nan 0.000 0.524 352 S N -0.663 115.026 115.700 -0.018 0.000 2.383 352 S HA -0.238 4.234 4.470 0.003 0.000 0.229 352 S C 1.344 175.811 174.600 -0.221 0.000 1.030 352 S CA 1.561 59.671 58.200 -0.149 0.000 1.002 352 S CB -0.487 62.522 63.200 -0.319 0.000 0.829 352 S HN 0.594 nan 8.310 nan 0.000 0.467 353 H N -0.509 118.608 119.070 0.079 0.000 2.526 353 H HA 0.340 4.897 4.556 0.003 0.000 0.274 353 H C 0.042 175.338 175.328 -0.054 0.000 0.999 353 H CA -0.600 55.461 56.048 0.021 0.000 1.157 353 H CB 0.077 29.842 29.762 0.004 0.000 1.407 353 H HN 0.154 nan 8.280 nan 0.000 0.568 354 L N 1.653 122.831 121.223 -0.075 0.000 2.453 354 L HA 0.182 4.523 4.340 0.003 0.000 0.272 354 L C 0.949 177.494 176.870 -0.540 0.000 1.182 354 L CA 0.093 54.727 54.840 -0.344 0.000 0.858 354 L CB 0.608 42.355 42.059 -0.518 0.000 1.120 354 L HN 0.188 nan 8.230 nan 0.000 0.474 355 G N 5.108 113.696 108.800 -0.353 0.000 2.621 355 G HA2 0.289 4.250 3.960 0.003 0.000 0.306 355 G HA3 0.289 4.250 3.960 0.003 0.000 0.306 355 G C -0.578 174.179 174.900 -0.238 0.000 0.893 355 G CA -0.400 44.576 45.100 -0.206 0.000 1.486 355 G HN 0.409 nan 8.290 nan 0.000 0.477 356 F N 1.597 121.567 119.950 0.033 0.000 2.412 356 F HA 0.460 4.989 4.527 0.003 0.000 0.348 356 F C 1.310 177.118 175.800 0.013 0.000 1.102 356 F CA -0.386 57.629 58.000 0.025 0.000 1.196 356 F CB 1.236 40.247 39.000 0.018 0.000 1.144 356 F HN 0.456 nan 8.300 nan 0.000 0.541 357 G N 0.802 109.724 108.800 0.203 0.000 2.606 357 G HA2 0.387 4.348 3.960 0.003 0.000 0.252 357 G HA3 0.387 4.348 3.960 0.003 0.000 0.252 357 G C 0.773 175.721 174.900 0.080 0.000 1.206 357 G CA -0.184 44.974 45.100 0.097 0.000 0.861 357 G HN 0.917 nan 8.290 nan 0.000 0.561 358 A N 0.137 122.917 122.820 -0.066 0.000 2.019 358 A HA -0.048 4.274 4.320 0.003 0.000 0.219 358 A C 1.424 178.928 177.584 -0.133 0.000 1.164 358 A CA 1.295 53.221 52.037 -0.185 0.000 0.644 358 A CB -0.280 18.440 19.000 -0.466 0.000 0.805 358 A HN 0.650 nan 8.150 nan 0.000 0.449 359 H N -1.236 117.955 119.070 0.202 0.000 2.510 359 H HA 0.149 4.706 4.556 0.002 0.000 0.266 359 H C 0.189 175.643 175.328 0.209 0.000 1.146 359 H CA -0.261 55.886 56.048 0.165 0.000 0.993 359 H CB -0.012 29.792 29.762 0.070 0.000 1.727 359 H HN 0.363 nan 8.280 nan 0.000 0.590 360 D N 0.715 121.343 120.400 0.380 0.000 2.133 360 D HA -0.174 4.468 4.640 0.003 0.000 0.195 360 D C 1.786 178.315 176.300 0.383 0.000 0.997 360 D CA 1.570 55.769 54.000 0.331 0.000 0.840 360 D CB -0.107 40.880 40.800 0.311 0.000 0.947 360 D HN 0.775 nan 8.370 nan 0.000 0.452 361 H N -2.476 116.721 119.070 0.211 0.000 2.529 361 H HA 0.259 4.816 4.556 0.002 0.000 0.277 361 H C -0.301 175.231 175.328 0.340 0.000 1.004 361 H CA -0.349 55.895 56.048 0.326 0.000 1.167 361 H CB 0.303 30.078 29.762 0.021 0.000 1.445 361 H HN -0.193 nan 8.280 nan 0.000 0.554 362 D N 1.212 121.517 120.400 -0.158 0.000 2.477 362 D HA 0.078 4.720 4.640 0.003 0.000 0.239 362 D C 0.466 176.780 176.300 0.023 0.000 1.102 362 D CA -0.592 53.320 54.000 -0.147 0.000 0.901 362 D CB 0.979 41.608 40.800 -0.285 0.000 1.026 362 D HN 0.222 nan 8.370 nan 0.000 0.515 363 L N 3.122 124.394 121.223 0.082 0.000 2.549 363 L HA -0.056 4.286 4.340 0.003 0.000 0.229 363 L C 1.957 178.914 176.870 0.145 0.000 1.158 363 L CA 0.585 55.469 54.840 0.075 0.000 0.842 363 L CB -0.276 41.825 42.059 0.070 0.000 0.952 363 L HN 0.427 nan 8.230 nan 0.000 0.452 364 L N -1.550 119.746 121.223 0.122 0.000 2.209 364 L HA -0.012 4.330 4.340 0.003 0.000 0.207 364 L C 1.903 178.807 176.870 0.056 0.000 1.094 364 L CA 1.519 56.428 54.840 0.114 0.000 0.790 364 L CB -0.225 41.871 42.059 0.063 0.000 0.932 364 L HN 0.199 nan 8.230 nan 0.000 0.447 365 L N -0.799 120.416 121.223 -0.014 0.000 2.642 365 L HA 0.112 4.453 4.340 0.003 0.000 0.233 365 L C 1.355 178.219 176.870 -0.010 0.000 1.077 365 L CA 0.182 54.967 54.840 -0.091 0.000 0.879 365 L CB -0.202 41.628 42.059 -0.382 0.000 1.151 365 L HN 0.343 nan 8.230 nan 0.000 0.495 366 N N 0.123 118.863 118.700 0.067 0.000 2.521 366 N HA -0.097 4.644 4.740 0.003 0.000 0.188 366 N C 0.184 175.773 175.510 0.133 0.000 1.146 366 N CA 0.182 53.306 53.050 0.124 0.000 0.893 366 N CB -0.062 38.516 38.487 0.152 0.000 0.975 366 N HN 0.143 nan 8.380 nan 0.000 0.451 372 L N 1.308 122.561 121.223 0.049 0.000 2.325 372 L HA 0.638 4.979 4.340 0.003 0.000 0.279 372 L C -1.863 175.044 176.870 0.062 0.000 1.054 372 L CA -2.137 52.734 54.840 0.053 0.000 0.804 372 L CB 1.174 43.250 42.059 0.028 0.000 1.200 372 L HN 0.290 nan 8.230 nan 0.000 0.436 373 P HA 0.271 nan 4.420 nan 0.000 0.272 373 P C -0.626 176.660 177.300 -0.024 0.000 1.230 373 P CA -0.174 62.959 63.100 0.056 0.000 0.788 373 P CB 0.579 32.337 31.700 0.095 0.000 0.949 374 I N 0.912 121.443 120.570 -0.065 0.000 2.353 374 I HA 0.635 4.806 4.170 0.003 0.000 0.293 374 I C 0.894 176.923 176.117 -0.147 0.000 0.992 374 I CA 0.721 61.972 61.300 -0.082 0.000 1.268 374 I CB 0.801 38.764 38.000 -0.060 0.000 1.387 374 I HN 0.588 nan 8.210 nan 0.000 0.478 375 G N 4.455 113.179 108.800 -0.127 0.000 2.359 375 G HA2 0.021 3.982 3.960 0.003 0.000 0.314 375 G HA3 0.021 3.982 3.960 0.003 0.000 0.314 375 G C -1.471 173.359 174.900 -0.116 0.000 1.364 375 G CA -1.039 43.969 45.100 -0.154 0.000 0.978 375 G HN 0.526 nan 8.290 nan 0.000 0.615 376 E N 0.728 120.855 120.200 -0.121 0.000 2.217 376 E HA 0.320 4.671 4.350 0.003 0.000 0.279 376 E C 0.318 176.883 176.600 -0.058 0.000 1.068 376 E CA -0.131 56.222 56.400 -0.078 0.000 0.882 376 E CB 0.849 30.500 29.700 -0.083 0.000 1.039 376 E HN 0.388 nan 8.360 nan 0.000 0.418 377 R N 3.553 124.040 120.500 -0.021 0.000 2.370 377 R HA 0.320 4.661 4.340 0.003 0.000 0.309 377 R C 0.246 176.578 176.300 0.053 0.000 1.059 377 R CA 0.082 56.188 56.100 0.011 0.000 0.981 377 R CB -0.020 30.289 30.300 0.015 0.000 0.972 377 R HN 0.554 nan 8.270 nan 0.000 0.437 378 I N -0.851 119.773 120.570 0.090 0.000 2.994 378 I HA 0.541 4.712 4.170 0.003 0.000 0.306 378 I C -0.796 175.434 176.117 0.189 0.000 1.195 378 I CA -1.290 60.109 61.300 0.165 0.000 1.001 378 I CB 2.147 40.308 38.000 0.270 0.000 1.244 378 I HN 0.401 nan 8.210 nan 0.000 0.437 379 I N 3.966 124.661 120.570 0.209 0.000 2.377 379 I HA 0.452 4.624 4.170 0.003 0.000 0.293 379 I C -0.728 175.567 176.117 0.296 0.000 0.987 379 I CA -1.077 60.351 61.300 0.214 0.000 1.185 379 I CB 2.043 40.125 38.000 0.137 0.000 1.341 379 I HN 0.302 nan 8.210 nan 0.000 0.455 380 V N 5.984 126.112 119.914 0.356 0.000 2.357 380 V HA 0.768 4.889 4.120 0.003 0.000 0.284 380 V C 0.127 176.440 176.094 0.364 0.000 1.018 380 V CA -0.281 62.279 62.300 0.433 0.000 0.841 380 V CB 1.106 33.254 31.823 0.542 0.000 0.991 380 V HN 0.865 nan 8.190 nan 0.000 0.437 381 A N 3.619 126.531 122.820 0.154 0.000 2.527 381 A HA 1.084 5.405 4.320 0.003 0.000 0.293 381 A C -0.025 177.370 177.584 -0.315 0.000 1.117 381 A CA -0.074 51.820 52.037 -0.238 0.000 0.723 381 A CB 2.243 21.174 19.000 -0.115 0.000 1.313 381 A HN 1.452 nan 8.150 nan 0.000 0.411 382 G N -0.397 108.018 108.800 -0.642 0.000 2.325 382 G HA2 0.533 4.495 3.960 0.003 0.000 0.295 382 G HA3 0.533 4.495 3.960 0.003 0.000 0.295 382 G C -1.608 173.201 174.900 -0.151 0.000 1.274 382 G CA -0.653 44.318 45.100 -0.214 0.000 0.857 382 G HN 0.757 nan 8.290 nan 0.000 0.499 383 R N -0.953 119.511 120.500 -0.060 0.000 2.744 383 R HA 0.673 5.014 4.340 0.003 0.000 0.279 383 R C -1.383 174.883 176.300 -0.058 0.000 0.977 383 R CA -0.624 55.339 56.100 -0.229 0.000 0.906 383 R CB 2.416 32.400 30.300 -0.528 0.000 1.197 383 R HN 0.400 nan 8.270 nan 0.000 0.463 384 V N 4.693 124.578 119.914 -0.049 0.000 2.347 384 V HA 0.417 4.539 4.120 0.003 0.000 0.280 384 V C -0.013 176.046 176.094 -0.058 0.000 1.021 384 V CA -0.545 61.742 62.300 -0.023 0.000 0.847 384 V CB 1.234 33.077 31.823 0.032 0.000 0.990 384 V HN 0.582 nan 8.190 nan 0.000 0.444 385 V N 1.611 121.494 119.914 -0.052 0.000 3.141 385 V HA 0.858 4.979 4.120 0.003 0.000 0.312 385 V C -0.804 175.290 176.094 -0.000 0.000 1.157 385 V CA -0.829 61.452 62.300 -0.032 0.000 1.041 385 V CB 2.349 34.142 31.823 -0.049 0.000 1.071 385 V HN 0.775 nan 8.190 nan 0.000 0.441 386 D N 0.574 120.994 120.400 0.033 0.000 2.437 386 D HA 0.292 4.933 4.640 0.003 0.000 0.259 386 D C 0.766 177.066 176.300 -0.001 0.000 1.118 386 D CA -0.399 53.635 54.000 0.055 0.000 1.017 386 D CB 1.268 42.150 40.800 0.136 0.000 1.120 386 D HN 0.646 nan 8.370 nan 0.000 0.541 387 Q N -0.988 118.767 119.800 -0.076 0.000 2.297 387 Q HA -0.175 4.167 4.340 0.003 0.000 0.208 387 Q C 0.985 176.827 176.000 -0.263 0.000 0.981 387 Q CA 1.335 57.009 55.803 -0.215 0.000 0.876 387 Q CB -0.374 28.173 28.738 -0.318 0.000 0.921 387 Q HN 0.542 nan 8.270 nan 0.000 0.446 388 Y N -0.707 119.583 120.300 -0.016 0.000 2.546 388 Y HA 0.150 4.701 4.550 0.003 0.000 0.287 388 Y C 1.604 177.492 175.900 -0.021 0.000 1.158 388 Y CA 0.566 58.654 58.100 -0.020 0.000 1.307 388 Y CB 0.375 38.824 38.460 -0.019 0.000 1.036 388 Y HN 0.197 nan 8.280 nan 0.000 0.532 389 G N 0.527 109.376 108.800 0.082 0.000 2.132 389 G HA2 -0.303 3.658 3.960 0.003 0.000 0.234 389 G HA3 -0.303 3.658 3.960 0.003 0.000 0.234 389 G C 0.240 175.165 174.900 0.043 0.000 0.989 389 G CA -0.011 45.112 45.100 0.039 0.000 0.676 389 G HN 0.312 nan 8.290 nan 0.000 0.522 390 K N 1.157 121.601 120.400 0.073 0.000 2.234 390 K HA 0.465 4.787 4.320 0.003 0.000 0.282 390 K C -2.167 174.446 176.600 0.022 0.000 1.039 390 K CA -1.971 54.344 56.287 0.048 0.000 0.928 390 K CB 1.207 33.748 32.500 0.067 0.000 1.039 390 K HN 0.036 nan 8.250 nan 0.000 0.470 391 P HA -0.027 nan 4.420 nan 0.000 0.269 391 P C -0.909 176.390 177.300 -0.002 0.000 1.215 391 P CA -0.306 62.774 63.100 -0.034 0.000 0.780 391 P CB 0.584 32.253 31.700 -0.052 0.000 0.898 392 V N 4.320 124.232 119.914 -0.004 0.000 2.257 392 V HA 0.261 4.382 4.120 0.003 0.000 0.269 392 V C -1.903 174.209 176.094 0.030 0.000 1.040 392 V CA -1.807 60.511 62.300 0.030 0.000 0.813 392 V CB 0.809 32.660 31.823 0.048 0.000 1.065 392 V HN 0.568 nan 8.190 nan 0.000 0.457 393 P HA 0.208 nan 4.420 nan 0.000 0.277 393 P C -0.088 177.242 177.300 0.050 0.000 1.240 393 P CA -0.204 62.918 63.100 0.037 0.000 0.798 393 P CB 0.372 32.092 31.700 0.033 0.000 0.979 394 N N -1.959 116.772 118.700 0.052 0.000 2.686 394 N HA -0.160 4.582 4.740 0.003 0.000 0.261 394 N C -0.316 175.255 175.510 0.101 0.000 1.001 394 N CA 0.804 53.893 53.050 0.065 0.000 0.764 394 N CB -1.464 37.054 38.487 0.050 0.000 0.898 394 N HN 0.458 nan 8.380 nan 0.000 0.544 395 T N 0.262 114.880 114.554 0.106 0.000 2.918 395 T HA 0.551 4.902 4.350 0.003 0.000 0.286 395 T C -0.541 174.248 174.700 0.148 0.000 1.026 395 T CA -0.745 61.443 62.100 0.147 0.000 1.031 395 T CB 1.145 70.081 68.868 0.112 0.000 1.046 395 T HN 0.212 nan 8.240 nan 0.000 0.479 396 L N 5.228 126.572 121.223 0.201 0.000 2.281 396 L HA 0.565 4.907 4.340 0.003 0.000 0.285 396 L C -1.028 175.891 176.870 0.081 0.000 1.074 396 L CA 0.057 54.967 54.840 0.117 0.000 0.817 396 L CB 0.473 42.522 42.059 -0.015 0.000 1.168 396 L HN 0.363 nan 8.230 nan 0.000 0.434 397 V N 5.168 125.126 119.914 0.074 0.000 2.407 397 V HA 0.499 4.621 4.120 0.003 0.000 0.291 397 V C -0.322 175.893 176.094 0.202 0.000 1.018 397 V CA -0.717 61.657 62.300 0.125 0.000 0.842 397 V CB 1.355 33.215 31.823 0.061 0.000 0.996 397 V HN 0.748 nan 8.190 nan 0.000 0.426 398 E N 5.170 125.445 120.200 0.124 0.000 2.212 398 E HA 0.824 5.175 4.350 0.003 0.000 0.268 398 E C -0.754 175.766 176.600 -0.133 0.000 0.902 398 E CA -0.852 55.590 56.400 0.070 0.000 0.779 398 E CB 2.507 32.268 29.700 0.102 0.000 1.172 398 E HN 0.754 nan 8.360 nan 0.000 0.409 399 M N 0.471 119.885 119.600 -0.310 0.000 2.531 399 M HA 0.766 5.248 4.480 0.003 0.000 0.286 399 M C -1.886 174.344 176.300 -0.116 0.000 1.232 399 M CA -0.668 54.255 55.300 -0.628 0.000 0.877 399 M CB 1.378 33.073 32.600 -1.508 0.000 1.726 399 M HN 0.597 nan 8.290 nan 0.000 0.463 400 W N 0.727 121.853 121.300 -0.290 0.000 3.213 400 W HA 0.843 5.505 4.660 0.003 0.000 0.318 400 W C -1.917 174.615 176.519 0.021 0.000 1.248 400 W CA -0.419 56.855 57.345 -0.119 0.000 1.187 400 W CB 0.856 30.272 29.460 -0.074 0.000 1.403 400 W HN 1.196 nan 8.180 nan 0.000 0.556 401 Q N 1.442 121.353 119.800 0.184 0.000 2.804 401 Q HA 0.742 5.084 4.340 0.003 0.000 0.302 401 Q C -1.396 174.541 176.000 -0.106 0.000 0.885 401 Q CA -1.145 54.666 55.803 0.014 0.000 0.759 401 Q CB 1.275 29.940 28.738 -0.120 0.000 1.465 401 Q HN 0.994 nan 8.270 nan 0.000 0.432 402 A N 1.036 123.465 122.820 -0.650 0.000 2.240 402 A HA 0.604 4.926 4.320 0.003 0.000 0.292 402 A C -0.187 177.240 177.584 -0.262 0.000 1.121 402 A CA 0.009 51.597 52.037 -0.749 0.000 0.851 402 A CB 0.008 18.362 19.000 -1.078 0.000 1.167 402 A HN 0.821 nan 8.150 nan 0.000 0.503 403 N N -0.881 117.690 118.700 -0.214 0.000 2.418 403 N HA 0.388 5.129 4.740 0.003 0.000 0.283 403 N C 0.866 176.177 175.510 -0.332 0.000 1.267 403 N CA 0.202 53.038 53.050 -0.356 0.000 0.975 403 N CB 0.119 38.476 38.487 -0.217 0.000 1.167 403 N HN 0.621 nan 8.380 nan 0.000 0.581 404 A N -1.292 121.309 122.820 -0.365 0.000 2.076 404 A HA 0.022 4.343 4.320 0.003 0.000 0.220 404 A C 1.784 179.288 177.584 -0.133 0.000 1.160 404 A CA 1.730 53.615 52.037 -0.253 0.000 0.653 404 A CB -1.442 17.411 19.000 -0.244 0.000 0.801 404 A HN 0.827 nan 8.150 nan 0.000 0.455 405 G N -2.528 106.228 108.800 -0.072 0.000 2.986 405 G HA2 0.383 4.344 3.960 0.003 0.000 0.213 405 G HA3 0.383 4.344 3.960 0.003 0.000 0.213 405 G C 1.076 176.084 174.900 0.180 0.000 1.156 405 G CA 0.485 45.610 45.100 0.041 0.000 0.763 405 G HN 1.607 nan 8.290 nan 0.000 0.547 406 G N -0.434 108.419 108.800 0.088 0.000 2.132 406 G HA2 -0.241 3.721 3.960 0.003 0.000 0.234 406 G HA3 -0.241 3.721 3.960 0.003 0.000 0.234 406 G C 0.328 175.392 174.900 0.274 0.000 0.989 406 G CA 0.199 45.393 45.100 0.156 0.000 0.676 406 G HN 0.668 nan 8.290 nan 0.000 0.522 407 R N -0.049 120.559 120.500 0.180 0.000 2.349 407 R HA 0.671 5.012 4.340 0.003 0.000 0.299 407 R C -0.627 175.720 176.300 0.077 0.000 1.027 407 R CA -0.811 55.435 56.100 0.243 0.000 0.958 407 R CB 0.147 30.552 30.300 0.174 0.000 1.047 407 R HN 0.159 nan 8.270 nan 0.000 0.468 408 Y N 2.354 122.740 120.300 0.144 0.000 2.361 408 Y HA 0.386 4.937 4.550 0.002 0.000 0.332 408 Y C 0.689 176.649 175.900 0.100 0.000 1.101 408 Y CA -0.540 57.606 58.100 0.077 0.000 1.137 408 Y CB 1.524 39.983 38.460 -0.003 0.000 1.207 408 Y HN 0.409 nan 8.280 nan 0.000 0.463 409 R N 3.941 124.586 120.500 0.242 0.000 3.266 409 R HA 0.138 4.480 4.340 0.003 0.000 0.224 409 R C -1.331 175.068 176.300 0.165 0.000 1.525 409 R CA 0.086 56.260 56.100 0.122 0.000 1.364 409 R CB -0.508 29.769 30.300 -0.038 0.000 1.276 409 R HN 0.668 nan 8.270 nan 0.000 0.660 410 H N 1.652 120.767 119.070 0.075 0.000 3.029 410 H HA 0.120 4.677 4.556 0.003 0.000 0.358 410 H C -0.015 175.339 175.328 0.043 0.000 1.129 410 H CA -0.630 55.435 56.048 0.028 0.000 1.230 410 H CB 1.375 31.124 29.762 -0.021 0.000 1.827 410 H HN 0.302 nan 8.280 nan 0.000 0.530 411 K N 2.415 122.903 120.400 0.147 0.000 2.077 411 K HA -0.236 4.086 4.320 0.003 0.000 0.213 411 K C 1.141 177.882 176.600 0.236 0.000 1.051 411 K CA 2.342 58.716 56.287 0.145 0.000 0.929 411 K CB -0.053 32.471 32.500 0.040 0.000 0.715 411 K HN 0.550 nan 8.250 nan 0.000 0.451 412 N N 0.761 119.703 118.700 0.403 0.000 2.550 412 N HA -0.089 4.652 4.740 0.003 0.000 0.186 412 N C -0.075 175.518 175.510 0.139 0.000 1.110 412 N CA -0.053 53.108 53.050 0.186 0.000 0.912 412 N CB 0.041 38.584 38.487 0.093 0.000 0.968 412 N HN 0.151 nan 8.380 nan 0.000 0.448 413 D N 0.955 121.465 120.400 0.183 0.000 2.352 413 D HA 0.080 4.721 4.640 0.003 0.000 0.245 413 D C 0.456 176.895 176.300 0.232 0.000 1.224 413 D CA -0.135 54.008 54.000 0.238 0.000 0.879 413 D CB 0.495 41.481 40.800 0.310 0.000 1.057 413 D HN -0.090 nan 8.370 nan 0.000 0.491 414 R N 3.130 123.762 120.500 0.220 0.000 2.359 414 R HA 0.012 4.354 4.340 0.003 0.000 0.231 414 R C -0.055 176.364 176.300 0.198 0.000 0.913 414 R CA -0.484 55.718 56.100 0.168 0.000 1.075 414 R CB -0.750 29.620 30.300 0.117 0.000 1.087 414 R HN 0.478 nan 8.270 nan 0.000 0.515 415 Y N 2.983 123.350 120.300 0.111 0.000 2.702 415 Y HA -0.120 4.432 4.550 0.003 0.000 0.336 415 Y C 1.719 177.656 175.900 0.061 0.000 1.235 415 Y CA -0.401 57.729 58.100 0.050 0.000 1.492 415 Y CB 0.809 39.302 38.460 0.055 0.000 1.308 415 Y HN -0.004 nan 8.280 nan 0.000 0.589 416 L N 3.488 124.488 121.223 -0.372 0.000 2.551 416 L HA 0.229 4.571 4.340 0.003 0.000 0.228 416 L C 0.637 177.236 176.870 -0.451 0.000 1.153 416 L CA 1.013 55.649 54.840 -0.341 0.000 0.851 416 L CB -2.007 39.930 42.059 -0.204 0.000 0.959 416 L HN 0.635 nan 8.230 nan 0.000 0.451 417 A N 2.693 125.044 122.820 -0.781 0.000 2.440 417 A HA 0.525 4.846 4.320 0.003 0.000 0.251 417 A C -2.083 175.418 177.584 -0.138 0.000 1.089 417 A CA -1.028 50.778 52.037 -0.385 0.000 0.779 417 A CB -0.506 18.319 19.000 -0.292 0.000 1.022 417 A HN 0.289 nan 8.150 nan 0.000 0.492 418 P HA 0.289 nan 4.420 nan 0.000 0.274 418 P C -0.371 176.934 177.300 0.008 0.000 1.237 418 P CA -0.245 62.840 63.100 -0.024 0.000 0.793 418 P CB 0.665 32.352 31.700 -0.022 0.000 0.977 419 L N 0.960 122.200 121.223 0.027 0.000 2.466 419 L HA 0.255 4.596 4.340 0.003 0.000 0.257 419 L C 0.955 177.844 176.870 0.032 0.000 1.189 419 L CA -0.013 54.851 54.840 0.039 0.000 0.813 419 L CB 0.112 42.199 42.059 0.047 0.000 1.118 419 L HN 0.375 nan 8.230 nan 0.000 0.471 420 D N 1.605 122.029 120.400 0.039 0.000 2.381 420 D HA 0.210 4.852 4.640 0.003 0.000 0.235 420 D C -1.706 174.650 176.300 0.092 0.000 1.068 420 D CA -2.153 51.879 54.000 0.053 0.000 0.832 420 D CB 1.806 42.626 40.800 0.034 0.000 1.101 420 D HN 0.143 nan 8.370 nan 0.000 0.515 421 P HA -0.130 nan 4.420 nan 0.000 0.218 421 P C 0.003 177.480 177.300 0.296 0.000 1.146 421 P CA 1.012 64.223 63.100 0.185 0.000 0.813 421 P CB 0.300 32.076 31.700 0.127 0.000 0.778 422 N N -2.055 116.796 118.700 0.251 0.000 2.251 422 N HA 0.167 4.908 4.740 0.003 0.000 0.217 422 N C -0.574 175.156 175.510 0.367 0.000 1.124 422 N CA -0.274 52.971 53.050 0.325 0.000 0.843 422 N CB -0.008 38.597 38.487 0.197 0.000 1.024 422 N HN 0.072 nan 8.380 nan 0.000 0.501 423 F N -0.378 119.543 119.950 -0.050 0.000 2.539 423 F HA 0.569 5.097 4.527 0.003 0.000 0.318 423 F C 0.933 176.247 175.800 -0.810 0.000 1.135 423 F CA -0.941 56.904 58.000 -0.259 0.000 0.915 423 F CB 1.436 40.343 39.000 -0.156 0.000 1.176 423 F HN -0.081 nan 8.300 nan 0.000 0.440 424 G N 1.943 109.955 108.800 -1.314 0.000 2.641 424 G HA2 0.369 4.331 3.960 0.003 0.000 0.211 424 G HA3 0.369 4.331 3.960 0.003 0.000 0.211 424 G C 0.903 175.288 174.900 -0.858 0.000 1.190 424 G CA 0.266 44.681 45.100 -1.142 0.000 0.842 424 G HN 1.709 nan 8.290 nan 0.000 0.585 425 G N -1.338 106.801 108.800 -1.102 0.000 2.167 425 G HA2 0.023 3.985 3.960 0.003 0.000 0.194 425 G HA3 0.023 3.985 3.960 0.003 0.000 0.194 425 G C -0.321 174.464 174.900 -0.191 0.000 1.027 425 G CA -0.043 44.675 45.100 -0.638 0.000 0.717 425 G HN 1.073 nan 8.290 nan 0.000 0.501 426 V N -0.659 119.148 119.914 -0.177 0.000 2.709 426 V HA 0.977 5.098 4.120 0.003 0.000 0.308 426 V C 0.556 176.623 176.094 -0.046 0.000 1.062 426 V CA -0.040 62.229 62.300 -0.053 0.000 0.901 426 V CB 1.969 33.779 31.823 -0.023 0.000 1.003 426 V HN 1.235 nan 8.190 nan 0.000 0.425 427 G N 3.180 111.947 108.800 -0.055 0.000 2.690 427 G HA2 0.855 4.817 3.960 0.003 0.000 0.293 427 G HA3 0.855 4.817 3.960 0.003 0.000 0.293 427 G C -1.438 173.572 174.900 0.184 0.000 1.399 427 G CA -0.983 44.163 45.100 0.078 0.000 0.890 427 G HN 0.901 nan 8.290 nan 0.000 0.485 428 R N -1.593 119.175 120.500 0.446 0.000 2.626 428 R HA 0.780 5.121 4.340 0.003 0.000 0.274 428 R C -1.467 174.968 176.300 0.226 0.000 1.031 428 R CA -0.838 55.477 56.100 0.359 0.000 0.898 428 R CB 1.457 31.907 30.300 0.250 0.000 1.222 428 R HN 0.881 nan 8.270 nan 0.000 0.455 429 C N 2.833 122.132 119.300 -0.001 0.000 2.985 429 C HA 0.626 5.087 4.460 0.003 0.000 0.332 429 C C -1.517 173.270 174.990 -0.339 0.000 1.164 429 C CA -0.758 58.053 59.018 -0.345 0.000 1.347 429 C CB 1.633 29.052 27.740 -0.536 0.000 1.764 429 C HN 0.921 nan 8.230 nan 0.000 0.489 430 L N 5.268 126.199 121.223 -0.486 0.000 2.282 430 L HA 0.628 4.969 4.340 0.003 0.000 0.288 430 L C 1.027 177.832 176.870 -0.108 0.000 1.033 430 L CA 0.610 55.302 54.840 -0.247 0.000 0.807 430 L CB 1.787 43.687 42.059 -0.266 0.000 1.209 430 L HN 0.959 nan 8.230 nan 0.000 0.423 431 T N 0.389 114.944 114.554 0.001 0.000 2.855 431 T HA 0.277 4.628 4.350 0.003 0.000 0.314 431 T C 0.064 174.785 174.700 0.035 0.000 1.077 431 T CA -0.510 61.623 62.100 0.055 0.000 1.095 431 T CB 0.483 69.403 68.868 0.086 0.000 0.987 431 T HN 0.685 nan 8.240 nan 0.000 0.546 432 D N 0.630 121.066 120.400 0.061 0.000 2.478 432 D HA 0.253 4.894 4.640 0.003 0.000 0.274 432 D C 1.352 177.691 176.300 0.065 0.000 1.234 432 D CA -0.824 53.211 54.000 0.059 0.000 1.069 432 D CB -0.091 40.755 40.800 0.075 0.000 1.113 432 D HN 0.393 nan 8.370 nan 0.000 0.571 433 S N -1.062 114.676 115.700 0.064 0.000 2.420 433 S HA -0.146 4.325 4.470 0.003 0.000 0.237 433 S C 0.834 175.473 174.600 0.064 0.000 1.023 433 S CA 1.226 59.460 58.200 0.056 0.000 0.991 433 S CB -0.303 62.928 63.200 0.052 0.000 0.792 433 S HN 0.500 nan 8.310 nan 0.000 0.488 434 D N -0.358 120.106 120.400 0.106 0.000 2.369 434 D HA 0.249 4.891 4.640 0.003 0.000 0.211 434 D C 1.306 177.553 176.300 -0.088 0.000 1.077 434 D CA 0.559 54.620 54.000 0.102 0.000 0.842 434 D CB 0.595 41.590 40.800 0.325 0.000 0.947 434 D HN 0.479 nan 8.370 nan 0.000 0.509 435 G N 1.052 109.811 108.800 -0.067 0.000 2.159 435 G HA2 -0.289 3.672 3.960 0.003 0.000 0.256 435 G HA3 -0.289 3.672 3.960 0.003 0.000 0.256 435 G C -0.045 174.733 174.900 -0.203 0.000 0.977 435 G CA -0.169 44.848 45.100 -0.137 0.000 0.652 435 G HN 0.264 nan 8.290 nan 0.000 0.531 436 Y N 0.189 120.515 120.300 0.043 0.000 2.299 436 Y HA 0.590 5.141 4.550 0.002 0.000 0.326 436 Y C 0.656 176.582 175.900 0.043 0.000 1.164 436 Y CA -0.197 57.908 58.100 0.009 0.000 1.234 436 Y CB 0.706 39.137 38.460 -0.047 0.000 1.219 436 Y HN 0.453 nan 8.280 nan 0.000 0.497 437 Y N -0.916 119.471 120.300 0.145 0.000 2.615 437 Y HA 0.830 5.381 4.550 0.002 0.000 0.341 437 Y C -1.038 174.860 175.900 -0.004 0.000 1.089 437 Y CA -1.452 56.640 58.100 -0.013 0.000 1.049 437 Y CB 1.751 40.185 38.460 -0.043 0.000 1.296 437 Y HN 0.484 nan 8.280 nan 0.000 0.470 438 S N 1.278 116.906 115.700 -0.120 0.000 2.537 438 S HA 0.795 5.267 4.470 0.003 0.000 0.271 438 S C -1.986 172.535 174.600 -0.132 0.000 1.148 438 S CA -0.697 57.451 58.200 -0.088 0.000 0.868 438 S CB 1.159 64.339 63.200 -0.033 0.000 1.115 438 S HN 0.644 nan 8.310 nan 0.000 0.461 439 F N 0.834 120.974 119.950 0.316 0.000 2.603 439 F HA 0.718 5.246 4.527 0.002 0.000 0.317 439 F C 0.331 176.229 175.800 0.163 0.000 1.066 439 F CA -0.768 57.380 58.000 0.248 0.000 0.941 439 F CB 2.114 41.257 39.000 0.238 0.000 1.291 439 F HN 0.700 nan 8.300 nan 0.000 0.472 440 R N 1.339 122.019 120.500 0.300 0.000 2.476 440 R HA 0.666 5.007 4.340 0.003 0.000 0.305 440 R C -1.121 175.289 176.300 0.183 0.000 0.965 440 R CA 0.031 56.238 56.100 0.180 0.000 0.867 440 R CB 1.924 32.273 30.300 0.081 0.000 1.176 440 R HN 0.910 nan 8.270 nan 0.000 0.447 441 T N 2.854 117.517 114.554 0.181 0.000 2.612 441 T HA 0.537 4.888 4.350 0.003 0.000 0.296 441 T C -1.427 173.333 174.700 0.099 0.000 1.148 441 T CA -0.554 61.661 62.100 0.192 0.000 1.077 441 T CB 0.768 69.756 68.868 0.199 0.000 1.591 441 T HN 0.510 nan 8.240 nan 0.000 0.479 442 I N 0.014 120.591 120.570 0.011 0.000 2.603 442 I HA 0.700 4.872 4.170 0.003 0.000 0.300 442 I C -0.324 175.672 176.117 -0.202 0.000 1.017 442 I CA -1.041 60.168 61.300 -0.151 0.000 1.098 442 I CB 1.489 39.298 38.000 -0.318 0.000 1.279 442 I HN 0.566 nan 8.210 nan 0.000 0.437 443 K N 6.080 126.335 120.400 -0.240 0.000 2.416 443 K HA 0.351 4.672 4.320 0.003 0.000 0.283 443 K C -2.277 174.088 176.600 -0.392 0.000 1.037 443 K CA -1.349 54.699 56.287 -0.398 0.000 0.995 443 K CB 0.495 32.689 32.500 -0.511 0.000 0.938 443 K HN 0.535 nan 8.250 nan 0.000 0.475 444 P HA 0.137 nan 4.420 nan 0.000 0.274 444 P C -0.395 176.736 177.300 -0.281 0.000 1.237 444 P CA -0.445 62.458 63.100 -0.328 0.000 0.793 444 P CB 1.137 32.644 31.700 -0.323 0.000 0.977 445 G N 1.046 109.731 108.800 -0.192 0.000 2.434 445 G HA2 0.558 4.520 3.960 0.003 0.000 0.330 445 G HA3 0.558 4.520 3.960 0.003 0.000 0.330 445 G C -2.681 172.231 174.900 0.021 0.000 1.155 445 G CA -1.675 43.379 45.100 -0.077 0.000 0.917 445 G HN 0.308 nan 8.290 nan 0.000 0.493 446 P HA 0.149 nan 4.420 nan 0.000 0.270 446 P C -1.351 176.169 177.300 0.367 0.000 1.227 446 P CA 0.024 63.275 63.100 0.250 0.000 0.788 446 P CB 0.405 32.254 31.700 0.248 0.000 0.926 447 Y N 1.318 121.748 120.300 0.217 0.000 2.396 447 Y HA 0.413 4.964 4.550 0.002 0.000 0.332 447 Y C -2.797 173.003 175.900 -0.168 0.000 1.034 447 Y CA -2.629 55.445 58.100 -0.043 0.000 1.057 447 Y CB 1.893 40.374 38.460 0.034 0.000 1.220 447 Y HN 0.247 nan 8.280 nan 0.000 0.440 448 P HA 0.196 nan 4.420 nan 0.000 0.274 448 P C -1.208 175.639 177.300 -0.755 0.000 1.231 448 P CA 0.240 62.538 63.100 -1.336 0.000 0.790 448 P CB 0.875 31.439 31.700 -1.893 0.000 0.951 449 W N 1.304 122.227 121.300 -0.628 0.000 3.213 449 W HA 0.408 5.069 4.660 0.002 0.000 0.318 449 W C -1.159 175.238 176.519 -0.203 0.000 1.248 449 W CA -1.210 55.959 57.345 -0.294 0.000 1.187 449 W CB 0.534 29.988 29.460 -0.009 0.000 1.403 449 W HN 0.215 nan 8.180 nan 0.000 0.556 450 R N 2.909 123.322 120.500 -0.146 0.000 2.893 450 R HA 0.094 4.435 4.340 0.003 0.000 0.243 450 R C 0.026 176.080 176.300 -0.410 0.000 1.481 450 R CA 0.188 56.131 56.100 -0.261 0.000 1.250 450 R CB -0.066 30.166 30.300 -0.112 0.000 1.213 450 R HN 0.495 nan 8.270 nan 0.000 0.609 451 N N 0.655 118.904 118.700 -0.752 0.000 2.690 451 N HA 0.152 4.893 4.740 0.003 0.000 0.187 451 N C 0.590 175.838 175.510 -0.438 0.000 1.295 451 N CA 0.291 52.881 53.050 -0.767 0.000 1.100 451 N CB 0.163 37.741 38.487 -1.515 0.000 1.336 451 N HN 0.335 nan 8.380 nan 0.000 0.458 452 G N -0.435 108.111 108.800 -0.424 0.000 2.580 452 G HA2 0.314 4.275 3.960 0.003 0.000 0.278 452 G HA3 0.314 4.275 3.960 0.003 0.000 0.278 452 G C -1.841 172.923 174.900 -0.227 0.000 1.212 452 G CA -0.751 44.212 45.100 -0.229 0.000 0.939 452 G HN 0.348 nan 8.290 nan 0.000 0.513 453 P HA -0.001 nan 4.420 nan 0.000 0.226 453 P C 0.445 177.687 177.300 -0.096 0.000 1.153 453 P CA 0.997 64.030 63.100 -0.111 0.000 0.777 453 P CB 0.363 32.025 31.700 -0.064 0.000 0.794 454 N N -0.416 118.238 118.700 -0.077 0.000 2.636 454 N HA 0.069 4.811 4.740 0.003 0.000 0.287 454 N C -1.415 174.136 175.510 0.068 0.000 1.817 454 N CA -0.198 52.865 53.050 0.021 0.000 0.842 454 N CB -0.188 38.373 38.487 0.123 0.000 1.353 454 N HN -0.295 nan 8.380 nan 0.000 0.500 455 D N 0.337 120.651 120.400 -0.143 0.000 2.210 455 D HA 0.352 4.993 4.640 0.003 0.000 0.249 455 D C -0.715 175.565 176.300 -0.034 0.000 1.078 455 D CA 0.334 54.289 54.000 -0.074 0.000 0.875 455 D CB 0.647 41.199 40.800 -0.415 0.000 1.175 455 D HN 0.239 nan 8.370 nan 0.000 0.440 456 W N 2.099 123.549 121.300 0.250 0.000 2.830 456 W HA 0.303 4.965 4.660 0.003 0.000 0.335 456 W C 0.132 176.805 176.519 0.258 0.000 1.043 456 W CA -0.899 56.597 57.345 0.252 0.000 1.239 456 W CB 1.091 30.608 29.460 0.095 0.000 1.378 456 W HN -0.092 nan 8.180 nan 0.000 0.456 457 R N 2.911 123.638 120.500 0.378 0.000 2.543 457 R HA 0.319 4.660 4.340 0.003 0.000 0.277 457 R C -2.176 174.280 176.300 0.260 0.000 1.074 457 R CA -2.057 54.131 56.100 0.147 0.000 1.076 457 R CB -0.180 30.142 30.300 0.036 0.000 0.993 457 R HN 0.111 nan 8.270 nan 0.000 0.459 458 P HA 0.048 nan 4.420 nan 0.000 0.272 458 P C -0.665 176.839 177.300 0.340 0.000 1.240 458 P CA -0.316 62.906 63.100 0.204 0.000 0.791 458 P CB 0.413 32.184 31.700 0.117 0.000 0.978 459 A N 2.227 125.192 122.820 0.242 0.000 2.520 459 A HA 0.342 4.663 4.320 0.003 0.000 0.245 459 A C 0.383 178.171 177.584 0.340 0.000 1.072 459 A CA 0.507 52.637 52.037 0.154 0.000 0.761 459 A CB -0.781 18.196 19.000 -0.038 0.000 1.004 459 A HN 0.799 nan 8.150 nan 0.000 0.499 460 H N -0.071 119.036 119.070 0.061 0.000 3.037 460 H HA 0.640 5.198 4.556 0.002 0.000 0.355 460 H C -1.887 173.283 175.328 -0.263 0.000 1.263 460 H CA -1.139 54.811 56.048 -0.163 0.000 1.129 460 H CB 0.884 30.391 29.762 -0.425 0.000 1.861 460 H HN 0.442 nan 8.280 nan 0.000 0.546 461 I N 2.250 122.595 120.570 -0.375 0.000 2.474 461 I HA 0.198 4.370 4.170 0.003 0.000 0.294 461 I C 0.026 175.845 176.117 -0.496 0.000 1.005 461 I CA -0.748 60.321 61.300 -0.385 0.000 1.113 461 I CB 1.691 39.570 38.000 -0.202 0.000 1.289 461 I HN 0.438 nan 8.210 nan 0.000 0.436 462 H N 5.628 124.298 119.070 -0.667 0.000 2.548 462 H HA 0.374 4.932 4.556 0.003 0.000 0.331 462 H C -1.154 173.597 175.328 -0.960 0.000 1.093 462 H CA 0.191 55.637 56.048 -1.005 0.000 1.367 462 H CB 1.238 29.663 29.762 -2.228 0.000 1.455 462 H HN 0.291 nan 8.280 nan 0.000 0.519 463 F N 0.076 119.712 119.950 -0.523 0.000 2.563 463 F HA 0.457 4.986 4.527 0.003 0.000 0.316 463 F C 0.555 176.350 175.800 -0.009 0.000 1.076 463 F CA -0.639 57.228 58.000 -0.222 0.000 0.921 463 F CB 2.452 41.395 39.000 -0.095 0.000 1.209 463 F HN 0.549 nan 8.300 nan 0.000 0.462 464 G N 2.976 111.936 108.800 0.267 0.000 2.666 464 G HA2 0.690 4.651 3.960 0.003 0.000 0.303 464 G HA3 0.690 4.651 3.960 0.003 0.000 0.303 464 G C -1.842 173.178 174.900 0.200 0.000 1.412 464 G CA -0.504 44.753 45.100 0.262 0.000 0.979 464 G HN 0.406 nan 8.290 nan 0.000 0.507 465 I N 1.834 122.504 120.570 0.167 0.000 2.447 465 I HA 0.262 4.433 4.170 0.003 0.000 0.287 465 I C 1.253 177.440 176.117 0.117 0.000 1.023 465 I CA -0.634 60.745 61.300 0.132 0.000 1.083 465 I CB 2.155 40.223 38.000 0.113 0.000 1.245 465 I HN 0.553 nan 8.210 nan 0.000 0.434 466 S N 4.095 119.877 115.700 0.136 0.000 2.348 466 S HA 0.374 4.846 4.470 0.003 0.000 0.219 466 S C 1.177 175.844 174.600 0.112 0.000 1.033 466 S CA 0.489 58.790 58.200 0.168 0.000 0.974 466 S CB -0.658 62.742 63.200 0.332 0.000 0.868 466 S HN 1.409 nan 8.310 nan 0.000 0.459 467 G N 1.808 110.675 108.800 0.111 0.000 2.782 467 G HA2 -0.136 3.826 3.960 0.003 0.000 0.228 467 G HA3 -0.136 3.826 3.960 0.003 0.000 0.228 467 G C -2.090 172.848 174.900 0.064 0.000 1.372 467 G CA -0.273 44.870 45.100 0.072 0.000 0.862 467 G HN 0.367 nan 8.290 nan 0.000 0.547 468 P HA 0.129 nan 4.420 nan 0.000 0.226 468 P C 0.865 178.174 177.300 0.015 0.000 1.153 468 P CA 1.954 65.103 63.100 0.082 0.000 0.777 468 P CB 0.053 31.880 31.700 0.211 0.000 0.794 469 S N -1.732 113.894 115.700 -0.124 0.000 2.643 469 S HA 0.333 4.804 4.470 0.003 0.000 0.270 469 S C 0.794 175.284 174.600 -0.184 0.000 1.166 469 S CA -0.749 57.349 58.200 -0.171 0.000 0.815 469 S CB 0.176 63.195 63.200 -0.302 0.000 1.139 469 S HN 0.000 nan 8.310 nan 0.000 0.472 470 I N -1.190 119.303 120.570 -0.128 0.000 2.916 470 I HA 0.219 4.391 4.170 0.003 0.000 0.267 470 I C 2.000 178.038 176.117 -0.132 0.000 1.263 470 I CA 1.108 62.356 61.300 -0.087 0.000 1.471 470 I CB -0.595 37.380 38.000 -0.041 0.000 1.089 470 I HN 0.668 nan 8.210 nan 0.000 0.468 471 A N 1.809 124.480 122.820 -0.248 0.000 2.014 471 A HA -0.107 4.214 4.320 0.003 0.000 0.218 471 A C 2.432 179.847 177.584 -0.282 0.000 1.163 471 A CA 1.893 53.765 52.037 -0.276 0.000 0.652 471 A CB -1.000 17.766 19.000 -0.389 0.000 0.808 471 A HN 0.630 nan 8.150 nan 0.000 0.449 472 T N -2.542 111.804 114.554 -0.347 0.000 3.051 472 T HA 0.112 4.464 4.350 0.003 0.000 0.255 472 T C 0.910 175.570 174.700 -0.067 0.000 1.085 472 T CA 0.516 62.496 62.100 -0.200 0.000 1.109 472 T CB -0.369 68.371 68.868 -0.213 0.000 0.921 472 T HN 0.285 nan 8.240 nan 0.000 0.488 473 K N 1.694 122.062 120.400 -0.054 0.000 2.530 473 K HA 0.261 4.582 4.320 0.003 0.000 0.280 473 K C -0.824 175.796 176.600 0.033 0.000 1.004 473 K CA -0.182 56.114 56.287 0.015 0.000 1.071 473 K CB -0.127 32.388 32.500 0.025 0.000 0.876 473 K HN 0.385 nan 8.250 nan 0.000 0.487 474 L N 5.317 126.583 121.223 0.072 0.000 2.472 474 L HA 0.564 4.906 4.340 0.003 0.000 0.260 474 L C -1.565 175.384 176.870 0.132 0.000 0.963 474 L CA -0.508 54.389 54.840 0.095 0.000 0.829 474 L CB 1.670 43.793 42.059 0.106 0.000 1.348 474 L HN 0.785 nan 8.230 nan 0.000 0.408 475 I N 3.460 124.114 120.570 0.140 0.000 2.433 475 I HA 0.638 4.809 4.170 0.003 0.000 0.292 475 I C -0.121 176.085 176.117 0.147 0.000 1.001 475 I CA -0.158 61.248 61.300 0.177 0.000 1.119 475 I CB 2.123 40.254 38.000 0.219 0.000 1.289 475 I HN 0.701 nan 8.210 nan 0.000 0.438 476 T N 4.390 119.020 114.554 0.127 0.000 2.618 476 T HA 0.489 4.840 4.350 0.003 0.000 0.293 476 T C -1.777 172.883 174.700 -0.067 0.000 1.093 476 T CA -0.461 61.674 62.100 0.059 0.000 1.061 476 T CB 1.820 70.741 68.868 0.089 0.000 1.498 476 T HN 0.590 nan 8.240 nan 0.000 0.494 477 Q N 1.146 120.818 119.800 -0.213 0.000 2.289 477 Q HA 0.524 4.866 4.340 0.003 0.000 0.270 477 Q C -1.433 174.082 176.000 -0.810 0.000 1.038 477 Q CA -0.591 54.878 55.803 -0.557 0.000 0.812 477 Q CB 2.909 31.205 28.738 -0.736 0.000 1.300 477 Q HN 0.621 nan 8.270 nan 0.000 0.427 478 L N 2.683 123.331 121.223 -0.958 0.000 2.312 478 L HA 0.518 4.859 4.340 0.003 0.000 0.281 478 L C -1.555 174.610 176.870 -1.174 0.000 1.070 478 L CA -0.396 53.680 54.840 -1.273 0.000 0.805 478 L CB 0.447 41.633 42.059 -1.455 0.000 1.174 478 L HN 0.604 nan 8.230 nan 0.000 0.434 479 Y N 3.352 123.307 120.300 -0.575 0.000 2.587 479 Y HA 0.521 5.072 4.550 0.003 0.000 0.337 479 Y C -0.659 174.884 175.900 -0.595 0.000 1.065 479 Y CA -0.624 57.246 58.100 -0.384 0.000 1.126 479 Y CB 1.503 39.854 38.460 -0.181 0.000 1.279 479 Y HN 0.351 nan 8.280 nan 0.000 0.489 480 F N 0.320 120.268 119.950 -0.004 0.000 2.436 480 F HA 0.278 4.806 4.527 0.002 0.000 0.340 480 F C 0.396 176.217 175.800 0.034 0.000 1.113 480 F CA -1.197 56.742 58.000 -0.102 0.000 1.022 480 F CB 1.243 40.087 39.000 -0.261 0.000 1.128 480 F HN 0.429 nan 8.300 nan 0.000 0.466 481 E N 1.764 122.120 120.200 0.260 0.000 2.652 481 E HA 0.204 4.555 4.350 0.003 0.000 0.255 481 E C 1.195 177.909 176.600 0.190 0.000 0.952 481 E CA 1.251 57.784 56.400 0.222 0.000 0.947 481 E CB 0.178 30.042 29.700 0.274 0.000 0.912 481 E HN 0.928 nan 8.360 nan 0.000 0.489 482 G N 4.186 113.057 108.800 0.119 0.000 2.225 482 G HA2 -0.309 3.653 3.960 0.003 0.000 0.254 482 G HA3 -0.309 3.653 3.960 0.003 0.000 0.254 482 G C 0.143 175.080 174.900 0.061 0.000 0.988 482 G CA 0.147 45.296 45.100 0.081 0.000 0.625 482 G HN 0.738 nan 8.290 nan 0.000 0.527 483 D N 2.016 122.463 120.400 0.078 0.000 2.479 483 D HA 0.175 4.817 4.640 0.003 0.000 0.257 483 D C 0.128 176.437 176.300 0.016 0.000 1.230 483 D CA -0.654 53.379 54.000 0.054 0.000 0.912 483 D CB 1.129 41.987 40.800 0.096 0.000 1.130 483 D HN 0.280 nan 8.370 nan 0.000 0.515 484 P HA -0.099 nan 4.420 nan 0.000 0.226 484 P C 1.695 178.983 177.300 -0.021 0.000 1.153 484 P CA 0.515 63.606 63.100 -0.015 0.000 0.777 484 P CB 0.345 32.031 31.700 -0.023 0.000 0.794 485 L N -1.061 120.154 121.223 -0.014 0.000 2.313 485 L HA -0.045 4.296 4.340 0.003 0.000 0.214 485 L C 2.619 179.465 176.870 -0.040 0.000 1.119 485 L CA 0.526 55.364 54.840 -0.002 0.000 0.809 485 L CB -0.651 41.432 42.059 0.041 0.000 0.933 485 L HN -0.143 nan 8.230 nan 0.000 0.449 486 I N 0.762 121.282 120.570 -0.083 0.000 2.113 486 I HA -0.272 3.900 4.170 0.003 0.000 0.242 486 I C -0.409 175.605 176.117 -0.171 0.000 1.064 486 I CA 1.759 62.946 61.300 -0.189 0.000 1.320 486 I CB -1.433 36.453 38.000 -0.189 0.000 1.028 486 I HN 0.258 nan 8.210 nan 0.000 0.406 487 P HA -0.065 nan 4.420 nan 0.000 0.237 487 P C 1.284 178.552 177.300 -0.052 0.000 1.178 487 P CA 1.271 64.324 63.100 -0.078 0.000 0.766 487 P CB -0.040 31.629 31.700 -0.051 0.000 0.876 488 M N -2.570 117.008 119.600 -0.035 0.000 2.414 488 M HA 0.115 4.596 4.480 0.003 0.000 0.251 488 M C 0.692 177.008 176.300 0.026 0.000 1.116 488 M CA -0.030 55.273 55.300 0.004 0.000 1.056 488 M CB -0.265 32.353 32.600 0.030 0.000 1.388 488 M HN -0.131 nan 8.290 nan 0.000 0.487 489 C N 4.428 123.723 119.300 -0.009 0.000 2.566 489 C HA 0.205 4.666 4.460 0.003 0.000 0.393 489 C C -1.001 173.990 174.990 0.001 0.000 1.309 489 C CA -1.353 57.673 59.018 0.013 0.000 1.801 489 C CB 0.344 28.028 27.740 -0.094 0.000 2.493 489 C HN 0.254 nan 8.230 nan 0.000 0.575 490 P HA -0.044 nan 4.420 nan 0.000 0.221 490 P C 1.346 178.655 177.300 0.014 0.000 1.150 490 P CA 1.406 64.562 63.100 0.093 0.000 0.800 490 P CB 0.043 31.850 31.700 0.178 0.000 0.787 491 I N -1.321 119.180 120.570 -0.114 0.000 2.286 491 I HA -0.149 4.022 4.170 0.003 0.000 0.245 491 I C 2.198 178.206 176.117 -0.182 0.000 1.104 491 I CA 0.967 62.072 61.300 -0.326 0.000 1.397 491 I CB -0.515 37.136 38.000 -0.582 0.000 1.072 491 I HN -0.193 nan 8.210 nan 0.000 0.417 492 V N 1.023 120.820 119.914 -0.195 0.000 2.261 492 V HA -0.282 3.839 4.120 0.003 0.000 0.246 492 V C 2.155 178.166 176.094 -0.139 0.000 1.047 492 V CA 1.818 63.985 62.300 -0.222 0.000 1.015 492 V CB -0.649 30.939 31.823 -0.391 0.000 0.642 492 V HN 0.372 nan 8.190 nan 0.000 0.446 493 K N 0.920 121.260 120.400 -0.101 0.000 2.585 493 K HA -0.094 4.227 4.320 0.003 0.000 0.194 493 K C 2.164 178.748 176.600 -0.026 0.000 1.037 493 K CA 1.156 57.407 56.287 -0.059 0.000 0.964 493 K CB -0.261 32.219 32.500 -0.033 0.000 0.787 493 K HN 0.668 nan 8.250 nan 0.000 0.488 494 S N 0.763 116.452 115.700 -0.017 0.000 2.419 494 S HA -0.087 4.385 4.470 0.003 0.000 0.233 494 S C 0.904 175.503 174.600 -0.001 0.000 1.016 494 S CA 0.420 58.640 58.200 0.033 0.000 0.974 494 S CB -0.371 62.875 63.200 0.077 0.000 0.786 494 S HN 0.168 nan 8.310 nan 0.000 0.492 495 I N 2.107 122.644 120.570 -0.054 0.000 2.379 495 I HA 0.269 4.440 4.170 0.003 0.000 0.290 495 I C 1.473 177.523 176.117 -0.111 0.000 1.063 495 I CA -0.208 61.025 61.300 -0.112 0.000 1.351 495 I CB 1.072 38.959 38.000 -0.188 0.000 1.410 495 I HN 0.248 nan 8.210 nan 0.000 0.505 496 A N 5.494 128.260 122.820 -0.090 0.000 1.929 496 A HA -0.144 4.178 4.320 0.003 0.000 0.216 496 A C 1.134 178.665 177.584 -0.090 0.000 1.176 496 A CA 0.880 52.878 52.037 -0.064 0.000 0.628 496 A CB -0.389 18.599 19.000 -0.020 0.000 0.816 496 A HN 0.817 nan 8.150 nan 0.000 0.444 497 N N 0.327 118.934 118.700 -0.155 0.000 2.419 497 N HA 0.213 4.954 4.740 0.003 0.000 0.264 497 N C -1.658 173.722 175.510 -0.216 0.000 1.031 497 N CA -1.752 51.202 53.050 -0.160 0.000 0.951 497 N CB 1.502 39.887 38.487 -0.169 0.000 1.101 497 N HN 0.004 nan 8.380 nan 0.000 0.488 498 P HA -0.184 nan 4.420 nan 0.000 0.218 498 P C 0.265 177.500 177.300 -0.109 0.000 1.148 498 P CA 1.418 64.458 63.100 -0.101 0.000 0.822 498 P CB 0.313 31.983 31.700 -0.051 0.000 0.784 499 E N 0.092 120.241 120.200 -0.086 0.000 2.150 499 E HA -0.083 4.268 4.350 0.003 0.000 0.193 499 E C 2.293 178.802 176.600 -0.152 0.000 0.985 499 E CA 1.189 57.583 56.400 -0.009 0.000 0.814 499 E CB -0.524 29.287 29.700 0.185 0.000 0.752 499 E HN 0.226 nan 8.360 nan 0.000 0.466 500 A N 0.621 123.068 122.820 -0.622 0.000 1.929 500 A HA -0.109 4.213 4.320 0.003 0.000 0.216 500 A C 2.440 179.783 177.584 -0.402 0.000 1.176 500 A CA 0.872 52.314 52.037 -0.992 0.000 0.628 500 A CB -0.528 17.430 19.000 -1.735 0.000 0.816 500 A HN 0.122 nan 8.150 nan 0.000 0.444 501 V N 0.306 120.048 119.914 -0.287 0.000 2.332 501 V HA -0.299 3.823 4.120 0.003 0.000 0.248 501 V C 2.691 178.750 176.094 -0.059 0.000 1.055 501 V CA 2.083 64.292 62.300 -0.151 0.000 1.038 501 V CB -0.785 30.951 31.823 -0.145 0.000 0.651 501 V HN 0.545 nan 8.190 nan 0.000 0.450 502 Q N -0.326 119.448 119.800 -0.044 0.000 2.181 502 Q HA -0.248 4.093 4.340 0.003 0.000 0.205 502 Q C 2.247 178.279 176.000 0.054 0.000 0.980 502 Q CA 1.525 57.337 55.803 0.016 0.000 0.862 502 Q CB -0.395 28.360 28.738 0.028 0.000 0.905 502 Q HN 0.695 nan 8.270 nan 0.000 0.429 503 Q N -0.211 119.618 119.800 0.048 0.000 2.291 503 Q HA -0.036 4.306 4.340 0.003 0.000 0.206 503 Q C 1.693 177.770 176.000 0.129 0.000 0.976 503 Q CA 0.579 56.424 55.803 0.070 0.000 0.875 503 Q CB 0.143 28.933 28.738 0.085 0.000 0.927 503 Q HN 0.377 nan 8.270 nan 0.000 0.450 504 L N 0.242 121.560 121.223 0.158 0.000 2.592 504 L HA 0.190 4.531 4.340 0.003 0.000 0.227 504 L C 0.479 177.465 176.870 0.193 0.000 1.127 504 L CA -0.103 54.889 54.840 0.253 0.000 0.884 504 L CB 0.329 42.517 42.059 0.214 0.000 1.065 504 L HN 0.088 nan 8.230 nan 0.000 0.457 505 I N 1.020 121.692 120.570 0.169 0.000 2.304 505 I HA 0.266 4.438 4.170 0.003 0.000 0.291 505 I C 0.599 176.790 176.117 0.123 0.000 1.018 505 I CA -0.367 60.991 61.300 0.096 0.000 1.260 505 I CB 1.279 39.333 38.000 0.090 0.000 1.390 505 I HN -0.040 nan 8.210 nan 0.000 0.475 506 A N 8.064 130.884 122.820 -0.000 0.000 2.388 506 A HA 0.448 4.769 4.320 0.003 0.000 0.257 506 A C -0.071 177.667 177.584 0.257 0.000 1.095 506 A CA -0.507 51.601 52.037 0.118 0.000 0.791 506 A CB 0.385 19.298 19.000 -0.146 0.000 1.029 506 A HN 0.587 nan 8.150 nan 0.000 0.489 507 K N 1.756 122.314 120.400 0.264 0.000 2.138 507 K HA 0.376 4.697 4.320 0.003 0.000 0.263 507 K C -0.564 176.087 176.600 0.085 0.000 0.965 507 K CA -0.903 55.504 56.287 0.198 0.000 0.868 507 K CB 1.800 34.361 32.500 0.102 0.000 1.083 507 K HN 0.578 nan 8.250 nan 0.000 0.443 508 L N 1.917 123.102 121.223 -0.064 0.000 2.525 508 L HA -0.005 4.337 4.340 0.003 0.000 0.278 508 L C -0.171 176.556 176.870 -0.238 0.000 1.218 508 L CA 0.896 55.469 54.840 -0.445 0.000 0.878 508 L CB 0.065 41.970 42.059 -0.257 0.000 1.127 508 L HN 0.538 nan 8.230 nan 0.000 0.492 509 D N 4.713 124.952 120.400 -0.268 0.000 2.378 509 D HA 0.173 4.814 4.640 0.003 0.000 0.265 509 D C 0.790 177.027 176.300 -0.106 0.000 1.229 509 D CA -0.349 53.579 54.000 -0.120 0.000 0.914 509 D CB 0.650 41.412 40.800 -0.063 0.000 1.140 509 D HN 0.496 nan 8.370 nan 0.000 0.516 510 M N 1.101 120.648 119.600 -0.088 0.000 2.279 510 M HA -0.109 4.372 4.480 0.003 0.000 0.264 510 M C 1.199 177.472 176.300 -0.045 0.000 1.062 510 M CA 0.825 56.086 55.300 -0.065 0.000 1.099 510 M CB -0.612 31.958 32.600 -0.051 0.000 1.394 510 M HN 0.350 nan 8.290 nan 0.000 0.426 511 N N 0.545 119.222 118.700 -0.040 0.000 2.309 511 N HA -0.141 4.600 4.740 0.003 0.000 0.182 511 N C 1.185 176.676 175.510 -0.032 0.000 1.018 511 N CA 1.035 54.066 53.050 -0.031 0.000 0.876 511 N CB -0.458 38.013 38.487 -0.028 0.000 0.972 511 N HN 0.377 nan 8.380 nan 0.000 0.434 512 N N 0.294 118.974 118.700 -0.033 0.000 2.280 512 N HA 0.155 4.897 4.740 0.003 0.000 0.192 512 N C -0.230 175.271 175.510 -0.015 0.000 1.109 512 N CA -0.164 52.870 53.050 -0.026 0.000 0.855 512 N CB 0.280 38.754 38.487 -0.022 0.000 0.974 512 N HN 0.160 nan 8.380 nan 0.000 0.482 513 A N 0.169 122.976 122.820 -0.021 0.000 2.366 513 A HA 0.358 4.680 4.320 0.003 0.000 0.249 513 A C -0.166 177.414 177.584 -0.006 0.000 1.084 513 A CA -0.239 51.790 52.037 -0.012 0.000 0.794 513 A CB 0.174 19.159 19.000 -0.025 0.000 1.034 513 A HN 0.228 nan 8.150 nan 0.000 0.491 514 N N 1.653 120.354 118.700 0.002 0.000 2.501 514 N HA 0.406 5.148 4.740 0.003 0.000 0.245 514 N C -2.885 172.626 175.510 0.001 0.000 0.974 514 N CA -1.496 51.556 53.050 0.003 0.000 0.941 514 N CB 1.074 39.567 38.487 0.010 0.000 1.122 514 N HN 0.273 nan 8.380 nan 0.000 0.507 515 P HA 0.023 nan 4.420 nan 0.000 0.264 515 P C 0.450 177.750 177.300 -0.001 0.000 1.183 515 P CA 0.143 63.241 63.100 -0.004 0.000 0.763 515 P CB 0.410 32.107 31.700 -0.005 0.000 0.807 516 M N -0.640 118.959 119.600 -0.002 0.000 2.856 516 M HA -0.246 4.235 4.480 0.003 0.000 0.189 516 M C 0.271 176.572 176.300 0.002 0.000 0.612 516 M CA 1.357 56.656 55.300 -0.001 0.000 0.673 516 M CB -2.179 30.421 32.600 -0.001 0.000 2.440 516 M HN 0.485 nan 8.290 nan 0.000 0.437 517 D N -0.251 120.151 120.400 0.004 0.000 3.093 517 D HA 0.273 4.915 4.640 0.003 0.000 0.206 517 D C 0.185 176.492 176.300 0.012 0.000 1.512 517 D CA 1.624 55.629 54.000 0.008 0.000 1.420 517 D CB 0.788 41.594 40.800 0.010 0.000 1.166 517 D HN 0.588 nan 8.370 nan 0.000 0.285 518 C N 0.668 119.978 119.300 0.017 0.000 3.170 518 C HA 0.775 5.236 4.460 0.003 0.000 0.319 518 C C 0.057 175.062 174.990 0.026 0.000 1.260 518 C CA -1.268 57.767 59.018 0.027 0.000 1.374 518 C CB 0.403 28.169 27.740 0.043 0.000 1.739 518 C HN 0.347 nan 8.230 nan 0.000 0.479 519 L N 1.632 122.877 121.223 0.037 0.000 2.567 519 L HA 0.811 5.152 4.340 0.003 0.000 0.238 519 L C 0.675 177.572 176.870 0.045 0.000 1.168 519 L CA -0.064 54.785 54.840 0.016 0.000 0.817 519 L CB 1.110 43.179 42.059 0.017 0.000 1.409 519 L HN 1.107 nan 8.230 nan 0.000 0.502 520 A N -0.212 122.589 122.820 -0.031 0.000 2.549 520 A HA 0.710 5.031 4.320 0.003 0.000 0.297 520 A C -1.981 175.495 177.584 -0.180 0.000 1.061 520 A CA -0.355 51.694 52.037 0.020 0.000 0.690 520 A CB 1.265 20.279 19.000 0.023 0.000 1.287 520 A HN 0.469 nan 8.150 nan 0.000 0.402 521 Y N -0.080 120.300 120.300 0.134 0.000 2.462 521 Y HA 0.710 5.261 4.550 0.002 0.000 0.346 521 Y C 0.263 176.238 175.900 0.125 0.000 0.976 521 Y CA -0.443 57.743 58.100 0.142 0.000 1.044 521 Y CB 2.304 40.881 38.460 0.196 0.000 1.230 521 Y HN 0.782 nan 8.280 nan 0.000 0.455 522 R N 2.792 123.432 120.500 0.233 0.000 2.343 522 R HA 0.563 4.904 4.340 0.003 0.000 0.320 522 R C -2.282 174.181 176.300 0.271 0.000 0.956 522 R CA -0.463 55.748 56.100 0.185 0.000 0.836 522 R CB 0.482 30.842 30.300 0.100 0.000 1.151 522 R HN 0.559 nan 8.270 nan 0.000 0.450 523 F N 4.502 124.487 119.950 0.059 0.000 2.716 523 F HA 0.416 4.944 4.527 0.002 0.000 0.354 523 F C -1.312 174.526 175.800 0.062 0.000 1.168 523 F CA -0.924 57.085 58.000 0.014 0.000 1.045 523 F CB 1.207 40.162 39.000 -0.075 0.000 1.311 523 F HN 0.548 nan 8.300 nan 0.000 0.477 524 D N 6.380 126.598 120.400 -0.304 0.000 2.225 524 D HA 0.487 5.128 4.640 0.003 0.000 0.249 524 D C -0.211 175.756 176.300 -0.555 0.000 1.052 524 D CA 0.158 53.991 54.000 -0.280 0.000 0.909 524 D CB 2.384 43.096 40.800 -0.146 0.000 1.186 524 D HN 0.420 nan 8.370 nan 0.000 0.431 525 I N 0.939 121.292 120.570 -0.361 0.000 2.509 525 I HA 0.268 4.439 4.170 0.003 0.000 0.293 525 I C -0.565 175.455 176.117 -0.162 0.000 1.020 525 I CA -0.983 60.113 61.300 -0.340 0.000 1.088 525 I CB 2.218 40.058 38.000 -0.266 0.000 1.267 525 I HN -0.087 nan 8.210 nan 0.000 0.430 526 V N 6.799 126.640 119.914 -0.121 0.000 2.378 526 V HA 0.452 4.573 4.120 0.003 0.000 0.288 526 V C 0.067 176.154 176.094 -0.012 0.000 1.016 526 V CA -0.530 61.734 62.300 -0.060 0.000 0.840 526 V CB 1.417 33.203 31.823 -0.061 0.000 0.994 526 V HN 0.482 nan 8.190 nan 0.000 0.431 527 L N 3.757 124.986 121.223 0.010 0.000 2.387 527 L HA 0.613 4.954 4.340 0.003 0.000 0.266 527 L C 0.726 177.632 176.870 0.060 0.000 1.059 527 L CA -1.022 53.846 54.840 0.047 0.000 0.801 527 L CB 1.050 43.142 42.059 0.055 0.000 1.223 527 L HN 0.538 nan 8.230 nan 0.000 0.456 528 R N 0.457 121.010 120.500 0.088 0.000 2.566 528 R HA 0.056 4.398 4.340 0.003 0.000 0.273 528 R C 0.325 176.736 176.300 0.183 0.000 0.981 528 R CA 0.067 56.239 56.100 0.119 0.000 1.091 528 R CB -0.039 30.356 30.300 0.158 0.000 0.924 528 R HN 0.814 nan 8.270 nan 0.000 0.411 529 G N 1.806 110.648 108.800 0.069 0.000 2.398 529 G HA2 -0.009 3.953 3.960 0.003 0.000 0.246 529 G HA3 -0.009 3.953 3.960 0.003 0.000 0.246 529 G C -0.614 174.464 174.900 0.296 0.000 1.289 529 G CA -0.351 44.793 45.100 0.074 0.000 0.869 529 G HN 0.553 nan 8.290 nan 0.000 0.543 530 Q N 0.794 120.779 119.800 0.309 0.000 2.290 530 Q HA 0.515 4.857 4.340 0.003 0.000 0.259 530 Q C 0.229 176.158 176.000 -0.118 0.000 0.941 530 Q CA -0.828 54.916 55.803 -0.098 0.000 0.912 530 Q CB 0.999 29.674 28.738 -0.103 0.000 1.244 530 Q HN 0.772 nan 8.270 nan 0.000 0.441 531 R N 0.129 120.467 120.500 -0.269 0.000 2.867 531 R HA 0.754 5.095 4.340 0.003 0.000 0.268 531 R C -1.182 174.938 176.300 -0.301 0.000 1.014 531 R CA -0.870 55.061 56.100 -0.281 0.000 0.946 531 R CB 0.764 30.939 30.300 -0.210 0.000 1.208 531 R HN 0.359 nan 8.270 nan 0.000 0.477 532 K N 0.532 120.775 120.400 -0.262 0.000 2.185 532 K HA 0.282 4.603 4.320 0.003 0.000 0.271 532 K C 0.268 176.700 176.600 -0.280 0.000 1.013 532 K CA -0.091 56.061 56.287 -0.225 0.000 0.943 532 K CB 0.426 32.827 32.500 -0.165 0.000 0.998 532 K HN 0.785 nan 8.250 nan 0.000 0.468 533 T N -0.168 114.249 114.554 -0.229 0.000 2.900 533 T HA 0.453 4.805 4.350 0.003 0.000 0.307 533 T C 0.038 174.621 174.700 -0.195 0.000 1.065 533 T CA 0.285 62.245 62.100 -0.232 0.000 1.105 533 T CB 0.035 68.831 68.868 -0.120 0.000 0.979 533 T HN 1.176 nan 8.240 nan 0.000 0.544 534 H N -0.950 118.078 119.070 -0.070 0.000 3.086 534 H HA 0.428 4.985 4.556 0.002 0.000 0.353 534 H C -0.491 174.826 175.328 -0.019 0.000 1.134 534 H CA -2.548 53.397 56.048 -0.173 0.000 1.248 534 H CB -0.380 29.272 29.762 -0.183 0.000 1.878 534 H HN 0.567 nan 8.280 nan 0.000 0.527 535 F N -0.684 119.361 119.950 0.158 0.000 3.100 535 F HA -0.260 4.269 4.527 0.002 0.000 0.283 535 F C 0.667 176.514 175.800 0.079 0.000 0.900 535 F CA 1.212 59.258 58.000 0.075 0.000 1.010 535 F CB -1.695 37.318 39.000 0.022 0.000 1.029 535 F HN 0.745 nan 8.300 nan 0.000 0.637 536 E N 0.000 120.294 120.200 0.157 0.000 2.725 536 E HA 0.000 4.351 4.350 0.003 0.000 0.291 536 E CA 0.000 56.468 56.400 0.113 0.000 0.976 536 E CB 0.000 29.736 29.700 0.060 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440