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 2xph_1_B DATA FIRST_RESID 419 DATA SEQUENCE EFPEITEEME KEIKNVFRNG NQDEVLSEAF RLTITRKDIQ TLNHLNWLND DATA SEQUENCE EIINFYMNML MERSKEKGLP SVHAFNTFFF TKLKTAGYQA VKRWTKKVDV DATA SEQUENCE FSVDILLVPI HLGVHWCLAV VDFRKKNITY YDSMGGINNE ACRILLQYLK DATA SEQUENCE QESIDKKRKE FDTNGWQLFS KKSQEIPQQM NGSDCGMFAC KYADCITKDR DATA SEQUENCE PINFTQQHMP YFRKRMVWEI LHRKLL 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 419 E HA 0.000 nan 4.350 nan 0.000 0.291 419 E C 0.000 176.446 176.600 -0.257 0.000 1.382 419 E CA 0.000 56.268 56.400 -0.220 0.000 0.976 419 E CB 0.000 29.617 29.700 -0.138 0.000 0.812 420 F N 2.284 122.201 119.950 -0.055 0.000 2.404 420 F HA 0.472 4.999 4.527 0.000 0.000 0.339 420 F C -1.524 174.268 175.800 -0.014 0.000 1.105 420 F CA -2.350 55.639 58.000 -0.019 0.000 1.087 420 F CB 0.627 39.571 39.000 -0.093 0.000 1.143 420 F HN 0.074 nan 8.300 nan 0.000 0.491 421 P HA -0.054 nan 4.420 nan 0.000 0.258 421 P C -0.187 177.193 177.300 0.133 0.000 1.187 421 P CA 0.200 63.400 63.100 0.166 0.000 0.767 421 P CB 0.203 31.992 31.700 0.149 0.000 0.770 422 E N 3.042 123.254 120.200 0.021 0.000 2.398 422 E HA 0.179 4.529 4.350 0.000 0.000 0.263 422 E C -0.380 176.191 176.600 -0.048 0.000 1.046 422 E CA -0.396 55.991 56.400 -0.020 0.000 0.908 422 E CB 0.411 30.081 29.700 -0.050 0.000 0.963 422 E HN 0.375 nan 8.360 nan 0.000 0.431 423 I N 3.845 124.397 120.570 -0.031 0.000 2.339 423 I HA 0.148 4.318 4.170 0.000 0.000 0.290 423 I C 0.414 176.479 176.117 -0.085 0.000 0.994 423 I CA -0.604 60.631 61.300 -0.108 0.000 1.191 423 I CB 1.538 39.524 38.000 -0.023 0.000 1.343 423 I HN 0.551 nan 8.210 nan 0.000 0.458 424 T N 0.768 115.251 114.554 -0.118 0.000 2.874 424 T HA 0.258 4.608 4.350 0.000 0.000 0.281 424 T C 0.946 175.631 174.700 -0.024 0.000 0.994 424 T CA -0.652 61.412 62.100 -0.061 0.000 1.015 424 T CB 1.507 70.339 68.868 -0.060 0.000 1.028 424 T HN 0.524 nan 8.240 nan 0.000 0.523 425 E N 0.659 120.857 120.200 -0.004 0.000 2.147 425 E HA -0.168 4.182 4.350 0.000 0.000 0.199 425 E C 1.951 178.574 176.600 0.038 0.000 1.005 425 E CA 1.645 58.056 56.400 0.018 0.000 0.810 425 E CB -0.335 29.374 29.700 0.015 0.000 0.736 425 E HN 0.784 nan 8.360 nan 0.000 0.460 426 E N -0.002 120.220 120.200 0.037 0.000 2.051 426 E HA -0.125 4.225 4.350 0.000 0.000 0.192 426 E C 2.000 178.670 176.600 0.117 0.000 0.991 426 E CA 1.244 57.685 56.400 0.069 0.000 0.799 426 E CB -0.146 29.594 29.700 0.067 0.000 0.748 426 E HN 0.299 nan 8.360 nan 0.000 0.449 427 M N 0.033 119.686 119.600 0.088 0.000 2.065 427 M HA -0.205 4.275 4.480 0.000 0.000 0.259 427 M C 2.397 178.804 176.300 0.179 0.000 1.069 427 M CA 1.813 57.192 55.300 0.131 0.000 1.110 427 M CB -0.374 32.076 32.600 -0.251 0.000 1.328 427 M HN 0.026 nan 8.290 nan 0.000 0.405 428 E N 0.988 121.241 120.200 0.088 0.000 2.097 428 E HA -0.236 4.114 4.350 0.000 0.000 0.196 428 E C 1.886 178.563 176.600 0.128 0.000 1.000 428 E CA 1.735 58.198 56.400 0.106 0.000 0.804 428 E CB -0.072 29.668 29.700 0.066 0.000 0.740 428 E HN 0.303 nan 8.360 nan 0.000 0.454 429 K N -0.029 120.438 120.400 0.111 0.000 2.113 429 K HA -0.218 4.102 4.320 0.000 0.000 0.208 429 K C 2.088 178.760 176.600 0.119 0.000 1.047 429 K CA 1.814 58.162 56.287 0.102 0.000 0.928 429 K CB -0.047 32.501 32.500 0.081 0.000 0.716 429 K HN 0.268 nan 8.250 nan 0.000 0.446 430 E N 0.126 120.424 120.200 0.164 0.000 2.106 430 E HA -0.172 4.178 4.350 0.000 0.000 0.192 430 E C 2.007 178.682 176.600 0.124 0.000 0.984 430 E CA 1.032 57.522 56.400 0.150 0.000 0.806 430 E CB -0.039 29.809 29.700 0.246 0.000 0.750 430 E HN 0.299 nan 8.360 nan 0.000 0.458 431 I N 1.201 121.888 120.570 0.195 0.000 2.163 431 I HA -0.274 3.896 4.170 0.000 0.000 0.240 431 I C 2.282 178.523 176.117 0.208 0.000 1.081 431 I CA 1.257 62.666 61.300 0.182 0.000 1.353 431 I CB -0.100 38.042 38.000 0.236 0.000 1.054 431 I HN -0.061 nan 8.210 nan 0.000 0.407 432 K N 0.384 120.915 120.400 0.219 0.000 2.160 432 K HA -0.248 4.072 4.320 0.000 0.000 0.206 432 K C 1.888 178.609 176.600 0.202 0.000 1.047 432 K CA 1.639 58.069 56.287 0.239 0.000 0.930 432 K CB -0.254 32.328 32.500 0.137 0.000 0.720 432 K HN 0.183 nan 8.250 nan 0.000 0.450 433 N N 0.280 119.043 118.700 0.106 0.000 2.223 433 N HA -0.136 4.604 4.740 0.000 0.000 0.185 433 N C 1.535 177.040 175.510 -0.008 0.000 1.016 433 N CA 1.318 54.395 53.050 0.045 0.000 0.863 433 N CB 0.085 38.581 38.487 0.015 0.000 0.983 433 N HN 0.134 nan 8.380 nan 0.000 0.429 434 V N -2.314 117.537 119.914 -0.105 0.000 2.548 434 V HA 0.043 4.163 4.120 0.000 0.000 0.249 434 V C 0.801 176.721 176.094 -0.291 0.000 1.055 434 V CA 0.953 63.095 62.300 -0.263 0.000 1.065 434 V CB -1.250 30.325 31.823 -0.414 0.000 0.681 434 V HN 0.030 nan 8.190 nan 0.000 0.462 435 F N 3.063 122.993 119.950 -0.033 0.000 2.665 435 F HA 0.310 4.837 4.527 0.000 0.000 0.360 435 F C 1.191 176.980 175.800 -0.018 0.000 1.168 435 F CA -0.124 57.858 58.000 -0.029 0.000 1.366 435 F CB -0.692 38.289 39.000 -0.031 0.000 1.592 435 F HN 0.166 nan 8.300 nan 0.000 0.610 436 R N 2.752 123.297 120.500 0.075 0.000 2.198 436 R HA 0.150 4.490 4.340 0.000 0.000 0.339 436 R C -0.155 176.169 176.300 0.039 0.000 1.020 436 R CA -0.461 55.670 56.100 0.051 0.000 0.864 436 R CB 0.223 30.534 30.300 0.019 0.000 1.105 436 R HN 0.546 nan 8.270 nan 0.000 0.463 437 N N 3.303 122.032 118.700 0.049 0.000 2.447 437 N HA 0.200 4.940 4.740 0.000 0.000 0.263 437 N C 0.049 175.573 175.510 0.023 0.000 1.226 437 N CA 0.323 53.398 53.050 0.040 0.000 0.906 437 N CB 0.769 39.281 38.487 0.042 0.000 1.060 437 N HN 0.857 nan 8.380 nan 0.000 0.468 438 G N 2.090 110.901 108.800 0.019 0.000 2.756 438 G HA2 -0.261 3.699 3.960 0.000 0.000 0.678 438 G HA3 -0.261 3.699 3.960 0.000 0.000 0.678 438 G C 0.018 174.918 174.900 -0.001 0.000 1.349 438 G CA -0.109 44.996 45.100 0.010 0.000 0.847 438 G HN 1.078 nan 8.290 nan 0.000 0.548 439 N N -1.063 117.635 118.700 -0.004 0.000 2.747 439 N HA -0.182 4.558 4.740 0.000 0.000 0.249 439 N C 1.541 177.040 175.510 -0.018 0.000 1.107 439 N CA 1.932 54.975 53.050 -0.012 0.000 0.707 439 N CB -0.612 37.865 38.487 -0.017 0.000 1.054 439 N HN 0.739 nan 8.380 nan 0.000 0.555 440 Q N -0.391 119.402 119.800 -0.011 0.000 2.364 440 Q HA -0.062 4.278 4.340 0.000 0.000 0.209 440 Q C 0.666 176.656 176.000 -0.017 0.000 0.977 440 Q CA 1.175 56.970 55.803 -0.014 0.000 0.885 440 Q CB -0.005 28.733 28.738 0.000 0.000 0.941 440 Q HN 0.559 nan 8.270 nan 0.000 0.464 441 D N 1.110 121.501 120.400 -0.014 0.000 2.310 441 D HA -0.091 4.549 4.640 0.000 0.000 0.212 441 D C 0.514 176.799 176.300 -0.025 0.000 0.965 441 D CA 0.375 54.366 54.000 -0.014 0.000 0.879 441 D CB -0.052 40.743 40.800 -0.009 0.000 0.921 441 D HN 0.379 nan 8.370 nan 0.000 0.510 442 E N 1.154 121.334 120.200 -0.033 0.000 2.366 442 E HA 0.084 4.434 4.350 0.000 0.000 0.266 442 E C -0.564 176.002 176.600 -0.057 0.000 1.015 442 E CA -0.254 56.120 56.400 -0.044 0.000 0.906 442 E CB 0.742 30.413 29.700 -0.049 0.000 0.979 442 E HN -0.227 nan 8.360 nan 0.000 0.443 443 V N 7.340 127.221 119.914 -0.055 0.000 2.455 443 V HA 0.015 4.135 4.120 0.000 0.000 0.273 443 V C 1.038 177.079 176.094 -0.088 0.000 1.045 443 V CA 0.137 62.400 62.300 -0.063 0.000 0.976 443 V CB 0.769 32.564 31.823 -0.046 0.000 0.993 443 V HN 0.737 nan 8.190 nan 0.000 0.475 444 L N 2.994 124.146 121.223 -0.118 0.000 2.500 444 L HA 0.337 4.677 4.340 0.000 0.000 0.219 444 L C 0.944 177.710 176.870 -0.172 0.000 1.057 444 L CA 0.576 55.324 54.840 -0.153 0.000 0.854 444 L CB 0.304 42.250 42.059 -0.188 0.000 1.078 444 L HN 0.606 nan 8.230 nan 0.000 0.480 445 S N -0.017 115.579 115.700 -0.174 0.000 2.720 445 S HA 0.405 4.875 4.470 0.000 0.000 0.278 445 S C -1.107 173.482 174.600 -0.018 0.000 1.172 445 S CA -0.513 57.590 58.200 -0.161 0.000 1.019 445 S CB 1.217 64.221 63.200 -0.327 0.000 1.049 445 S HN 0.123 nan 8.310 nan 0.000 0.483 446 E N 1.898 122.133 120.200 0.059 0.000 2.222 446 E HA 0.829 5.179 4.350 0.000 0.000 0.267 446 E C -0.902 175.713 176.600 0.024 0.000 0.884 446 E CA -0.689 55.775 56.400 0.108 0.000 0.764 446 E CB 1.969 31.672 29.700 0.004 0.000 1.169 446 E HN 0.769 nan 8.360 nan 0.000 0.413 447 A N 1.812 124.579 122.820 -0.089 0.000 2.571 447 A HA 0.385 4.705 4.320 0.000 0.000 0.296 447 A C -0.944 176.247 177.584 -0.655 0.000 1.005 447 A CA -0.781 50.890 52.037 -0.610 0.000 0.682 447 A CB -0.089 18.256 19.000 -1.092 0.000 1.292 447 A HN 0.770 nan 8.150 nan 0.000 0.420 448 F N 0.108 119.920 119.950 -0.229 0.000 3.034 448 F HA -0.216 4.311 4.527 0.000 0.000 0.286 448 F C 1.050 176.757 175.800 -0.154 0.000 0.804 448 F CA 1.115 58.974 58.000 -0.235 0.000 1.161 448 F CB -1.465 37.313 39.000 -0.370 0.000 1.317 448 F HN 1.021 nan 8.300 nan 0.000 0.453 449 R N -0.443 120.037 120.500 -0.033 0.000 3.641 449 R HA -0.188 4.152 4.340 0.000 0.000 0.286 449 R C -0.618 175.697 176.300 0.025 0.000 1.153 449 R CA 0.897 56.989 56.100 -0.014 0.000 0.775 449 R CB -1.266 29.022 30.300 -0.019 0.000 1.215 449 R HN 0.591 nan 8.270 nan 0.000 0.474 450 L N -0.962 120.304 121.223 0.071 0.000 2.286 450 L HA 0.565 4.905 4.340 0.000 0.000 0.265 450 L C 0.294 177.272 176.870 0.180 0.000 1.012 450 L CA -0.823 54.103 54.840 0.144 0.000 0.818 450 L CB 2.286 44.488 42.059 0.239 0.000 1.337 450 L HN -0.095 nan 8.230 nan 0.000 0.438 451 T N 2.407 117.064 114.554 0.172 0.000 2.890 451 T HA 0.498 4.848 4.350 0.000 0.000 0.295 451 T C -0.646 174.103 174.700 0.081 0.000 0.993 451 T CA -0.301 61.867 62.100 0.113 0.000 0.979 451 T CB 1.042 69.942 68.868 0.053 0.000 0.967 451 T HN 0.138 nan 8.240 nan 0.000 0.441 452 I N 4.967 125.542 120.570 0.007 0.000 2.330 452 I HA 0.288 4.458 4.170 0.000 0.000 0.286 452 I C 1.249 177.300 176.117 -0.110 0.000 1.025 452 I CA -0.601 60.634 61.300 -0.108 0.000 1.197 452 I CB 0.631 38.429 38.000 -0.336 0.000 1.358 452 I HN 0.659 nan 8.210 nan 0.000 0.467 453 T N 2.619 117.128 114.554 -0.076 0.000 2.862 453 T HA 0.370 4.720 4.350 0.000 0.000 0.276 453 T C 1.276 175.916 174.700 -0.099 0.000 0.974 453 T CA -0.606 61.451 62.100 -0.071 0.000 0.966 453 T CB 1.770 70.617 68.868 -0.035 0.000 1.072 453 T HN 0.594 nan 8.240 nan 0.000 0.538 454 R N 0.355 120.800 120.500 -0.093 0.000 2.091 454 R HA -0.106 4.234 4.340 0.000 0.000 0.238 454 R C 2.398 178.645 176.300 -0.088 0.000 1.136 454 R CA 1.581 57.614 56.100 -0.113 0.000 0.959 454 R CB -0.298 29.948 30.300 -0.090 0.000 0.856 454 R HN 0.737 nan 8.270 nan 0.000 0.437 455 K N 0.113 120.487 120.400 -0.045 0.000 2.063 455 K HA -0.173 4.147 4.320 0.000 0.000 0.208 455 K C 1.308 177.901 176.600 -0.011 0.000 1.048 455 K CA 1.995 58.275 56.287 -0.012 0.000 0.928 455 K CB -0.062 32.442 32.500 0.007 0.000 0.713 455 K HN 0.276 nan 8.250 nan 0.000 0.442 456 D N 1.121 121.504 120.400 -0.027 0.000 2.084 456 D HA -0.195 4.445 4.640 0.000 0.000 0.194 456 D C 1.944 178.207 176.300 -0.062 0.000 0.990 456 D CA 0.823 54.806 54.000 -0.028 0.000 0.826 456 D CB -0.248 40.529 40.800 -0.038 0.000 0.971 456 D HN 0.168 nan 8.370 nan 0.000 0.453 457 I N 1.678 122.173 120.570 -0.125 0.000 2.335 457 I HA -0.206 3.964 4.170 0.000 0.000 0.251 457 I C 2.113 178.138 176.117 -0.154 0.000 1.129 457 I CA 1.197 62.384 61.300 -0.188 0.000 1.402 457 I CB -0.665 37.167 38.000 -0.279 0.000 1.069 457 I HN 0.075 nan 8.210 nan 0.000 0.424 458 Q N -0.549 119.195 119.800 -0.094 0.000 2.364 458 Q HA -0.129 4.211 4.340 0.000 0.000 0.207 458 Q C 1.789 177.855 176.000 0.111 0.000 0.970 458 Q CA 1.628 57.469 55.803 0.063 0.000 0.888 458 Q CB -0.556 28.237 28.738 0.093 0.000 0.951 458 Q HN 0.633 nan 8.270 nan 0.000 0.469 459 T N -2.284 112.305 114.554 0.058 0.000 3.163 459 T HA 0.076 4.426 4.350 0.000 0.000 0.260 459 T C 1.446 176.178 174.700 0.053 0.000 1.156 459 T CA 0.232 62.381 62.100 0.081 0.000 1.072 459 T CB -0.141 68.780 68.868 0.089 0.000 0.937 459 T HN 0.155 nan 8.240 nan 0.000 0.528 460 L N 0.243 121.489 121.223 0.039 0.000 2.640 460 L HA 0.365 4.705 4.340 0.000 0.000 0.230 460 L C 1.123 178.018 176.870 0.042 0.000 1.123 460 L CA -0.508 54.335 54.840 0.004 0.000 0.900 460 L CB -0.126 41.909 42.059 -0.040 0.000 1.146 460 L HN 0.199 nan 8.230 nan 0.000 0.484 461 N N -0.154 118.619 118.700 0.121 0.000 2.340 461 N HA -0.093 4.647 4.740 0.000 0.000 0.236 461 N C 1.293 176.740 175.510 -0.104 0.000 1.296 461 N CA 0.273 53.294 53.050 -0.050 0.000 0.896 461 N CB 0.514 38.980 38.487 -0.034 0.000 1.127 461 N HN 0.064 nan 8.380 nan 0.000 0.442 462 H N 1.366 120.390 119.070 -0.076 0.000 2.321 462 H HA -0.130 4.426 4.556 0.000 0.000 0.295 462 H C 0.690 175.989 175.328 -0.047 0.000 1.102 462 H CA 1.277 57.285 56.048 -0.067 0.000 1.266 462 H CB 0.121 29.833 29.762 -0.084 0.000 1.363 462 H HN 0.381 nan 8.280 nan 0.000 0.492 463 L N 1.591 122.869 121.223 0.091 0.000 2.984 463 L HA 0.137 4.477 4.340 0.000 0.000 0.246 463 L C -0.265 176.645 176.870 0.067 0.000 1.268 463 L CA -0.174 54.701 54.840 0.059 0.000 1.054 463 L CB -0.064 42.039 42.059 0.073 0.000 1.393 463 L HN 0.086 nan 8.230 nan 0.000 0.532 464 N N -0.791 117.938 118.700 0.048 0.000 2.443 464 N HA 0.319 5.059 4.740 0.000 0.000 0.293 464 N C -1.123 174.416 175.510 0.048 0.000 1.159 464 N CA -0.322 52.805 53.050 0.128 0.000 0.904 464 N CB 0.950 39.519 38.487 0.136 0.000 1.214 464 N HN -0.061 nan 8.380 nan 0.000 0.513 465 W N 0.945 122.296 121.300 0.085 0.000 2.331 465 W HA 0.400 5.061 4.660 0.000 0.000 0.306 465 W C -0.187 176.383 176.519 0.086 0.000 1.162 465 W CA -0.480 56.931 57.345 0.111 0.000 1.232 465 W CB 0.279 29.828 29.460 0.148 0.000 1.235 465 W HN 0.190 nan 8.180 nan 0.000 0.479 466 L N 5.023 126.350 121.223 0.175 0.000 2.490 466 L HA -0.022 4.318 4.340 0.000 0.000 0.274 466 L C 0.833 177.790 176.870 0.144 0.000 1.201 466 L CA 0.389 55.258 54.840 0.049 0.000 0.869 466 L CB -0.281 41.682 42.059 -0.159 0.000 1.123 466 L HN 0.486 nan 8.230 nan 0.000 0.484 467 N N 0.826 119.583 118.700 0.096 0.000 2.447 467 N HA 0.105 4.845 4.740 0.000 0.000 0.271 467 N C 0.318 175.858 175.510 0.048 0.000 1.226 467 N CA -0.505 52.628 53.050 0.140 0.000 0.980 467 N CB 0.328 38.896 38.487 0.136 0.000 1.206 467 N HN 0.501 nan 8.380 nan 0.000 0.558 468 D N -0.447 120.026 120.400 0.120 0.000 2.149 468 D HA -0.143 4.497 4.640 0.000 0.000 0.198 468 D C 1.128 177.471 176.300 0.071 0.000 0.990 468 D CA 1.592 55.643 54.000 0.086 0.000 0.839 468 D CB 0.080 41.005 40.800 0.209 0.000 0.948 468 D HN 0.657 nan 8.370 nan 0.000 0.460 469 E N 0.263 120.531 120.200 0.112 0.000 2.023 469 E HA -0.152 4.198 4.350 0.000 0.000 0.196 469 E C 2.126 178.783 176.600 0.096 0.000 1.003 469 E CA 0.580 57.055 56.400 0.125 0.000 0.809 469 E CB -0.198 29.568 29.700 0.110 0.000 0.755 469 E HN 0.181 nan 8.360 nan 0.000 0.449 470 I N 0.740 121.319 120.570 0.016 0.000 2.087 470 I HA -0.304 3.866 4.170 0.000 0.000 0.240 470 I C 2.393 178.500 176.117 -0.016 0.000 1.054 470 I CA 1.554 62.838 61.300 -0.027 0.000 1.311 470 I CB -1.083 36.857 38.000 -0.101 0.000 1.024 470 I HN 0.157 nan 8.210 nan 0.000 0.402 471 I N 0.669 121.153 120.570 -0.143 0.000 2.226 471 I HA -0.302 3.868 4.170 0.000 0.000 0.245 471 I C 2.234 178.304 176.117 -0.078 0.000 1.100 471 I CA 1.152 62.321 61.300 -0.219 0.000 1.374 471 I CB -0.467 37.185 38.000 -0.580 0.000 1.057 471 I HN 0.295 nan 8.210 nan 0.000 0.413 472 N N 0.320 119.010 118.700 -0.017 0.000 2.223 472 N HA -0.199 4.541 4.740 0.000 0.000 0.185 472 N C 1.827 177.317 175.510 -0.035 0.000 1.016 472 N CA 1.420 54.472 53.050 0.003 0.000 0.863 472 N CB -0.281 38.255 38.487 0.081 0.000 0.983 472 N HN 0.318 nan 8.380 nan 0.000 0.429 473 F N 0.174 120.083 119.950 -0.068 0.000 2.163 473 F HA -0.147 4.380 4.527 0.000 0.000 0.297 473 F C 2.380 178.091 175.800 -0.149 0.000 1.094 473 F CA 0.818 58.786 58.000 -0.053 0.000 1.290 473 F CB -0.243 38.795 39.000 0.063 0.000 1.017 473 F HN -0.045 nan 8.300 nan 0.000 0.483 474 Y N 0.234 120.573 120.300 0.065 0.000 2.242 474 Y HA -0.213 4.338 4.550 0.000 0.000 0.291 474 Y C 2.147 177.932 175.900 -0.192 0.000 1.137 474 Y CA 1.544 59.617 58.100 -0.044 0.000 1.181 474 Y CB -0.191 38.215 38.460 -0.091 0.000 0.989 474 Y HN -0.022 nan 8.280 nan 0.000 0.527 475 M N -0.090 119.392 119.600 -0.197 0.000 2.319 475 M HA -0.198 4.282 4.480 0.000 0.000 0.265 475 M C 1.678 177.693 176.300 -0.476 0.000 1.068 475 M CA 1.064 56.179 55.300 -0.307 0.000 1.118 475 M CB -1.049 31.433 32.600 -0.197 0.000 1.395 475 M HN 0.376 nan 8.290 nan 0.000 0.435 476 N N 0.637 118.954 118.700 -0.638 0.000 2.120 476 N HA -0.075 4.665 4.740 0.000 0.000 0.188 476 N C 1.750 176.668 175.510 -0.987 0.000 1.024 476 N CA 1.295 53.731 53.050 -1.022 0.000 0.852 476 N CB -0.118 37.326 38.487 -1.738 0.000 1.003 476 N HN 0.417 nan 8.380 nan 0.000 0.424 477 M N 0.691 119.802 119.600 -0.814 0.000 2.117 477 M HA -0.106 4.374 4.480 0.000 0.000 0.262 477 M C 2.100 178.142 176.300 -0.429 0.000 1.065 477 M CA 1.170 56.201 55.300 -0.449 0.000 1.114 477 M CB -0.365 32.064 32.600 -0.285 0.000 1.361 477 M HN 0.087 nan 8.290 nan 0.000 0.408 478 L N -0.646 120.249 121.223 -0.547 0.000 2.261 478 L HA -0.229 4.111 4.340 0.000 0.000 0.216 478 L C 2.527 179.222 176.870 -0.291 0.000 1.114 478 L CA 1.098 55.690 54.840 -0.413 0.000 0.777 478 L CB -0.465 41.352 42.059 -0.403 0.000 0.910 478 L HN 0.459 nan 8.230 nan 0.000 0.440 479 M N -0.948 118.452 119.600 -0.333 0.000 2.299 479 M HA -0.140 4.340 4.480 0.000 0.000 0.264 479 M C 2.177 178.362 176.300 -0.192 0.000 1.095 479 M CA 1.231 56.368 55.300 -0.271 0.000 1.165 479 M CB 0.029 32.412 32.600 -0.361 0.000 1.349 479 M HN 0.119 nan 8.290 nan 0.000 0.446 480 E N 0.232 120.313 120.200 -0.199 0.000 2.209 480 E HA -0.270 4.081 4.350 0.000 0.000 0.196 480 E C 2.000 178.566 176.600 -0.056 0.000 0.993 480 E CA 1.102 57.461 56.400 -0.069 0.000 0.819 480 E CB 0.047 29.783 29.700 0.061 0.000 0.745 480 E HN 0.351 nan 8.360 nan 0.000 0.477 481 R N 0.331 120.776 120.500 -0.092 0.000 2.090 481 R HA -0.083 4.257 4.340 0.000 0.000 0.228 481 R C 2.368 178.638 176.300 -0.052 0.000 1.110 481 R CA 1.482 57.542 56.100 -0.066 0.000 0.973 481 R CB -0.219 30.028 30.300 -0.088 0.000 0.869 481 R HN 0.092 nan 8.270 nan 0.000 0.440 482 S N 0.364 116.025 115.700 -0.066 0.000 2.507 482 S HA -0.053 4.417 4.470 0.000 0.000 0.235 482 S C 1.011 175.598 174.600 -0.021 0.000 0.988 482 S CA 0.629 58.804 58.200 -0.041 0.000 0.944 482 S CB -0.110 63.062 63.200 -0.047 0.000 0.762 482 S HN 0.277 nan 8.310 nan 0.000 0.526 483 K N 1.657 122.043 120.400 -0.022 0.000 3.319 483 K HA 0.152 4.472 4.320 0.000 0.000 0.296 483 K C -0.240 176.359 176.600 -0.002 0.000 0.916 483 K CA 0.387 56.669 56.287 -0.009 0.000 1.103 483 K CB -0.197 32.298 32.500 -0.008 0.000 1.142 483 K HN 0.614 nan 8.250 nan 0.000 0.416 484 E N 0.538 120.737 120.200 -0.001 0.000 2.293 484 E HA 0.216 4.566 4.350 0.000 0.000 0.270 484 E C -0.851 175.754 176.600 0.009 0.000 0.879 484 E CA -0.889 55.513 56.400 0.004 0.000 0.756 484 E CB 1.756 31.457 29.700 0.002 0.000 1.208 484 E HN -0.066 nan 8.360 nan 0.000 0.428 485 K N 0.629 121.036 120.400 0.011 0.000 2.401 485 K HA 0.162 4.482 4.320 0.000 0.000 0.278 485 K C 0.788 177.397 176.600 0.015 0.000 1.018 485 K CA 0.837 57.132 56.287 0.014 0.000 0.981 485 K CB 0.945 33.453 32.500 0.013 0.000 0.933 485 K HN 0.906 nan 8.250 nan 0.000 0.477 486 G N 2.124 110.935 108.800 0.018 0.000 2.176 486 G HA2 -0.249 3.711 3.960 0.000 0.000 0.253 486 G HA3 -0.249 3.711 3.960 0.000 0.000 0.253 486 G C -0.051 174.861 174.900 0.019 0.000 0.979 486 G CA -0.152 44.959 45.100 0.019 0.000 0.641 486 G HN 0.468 nan 8.290 nan 0.000 0.530 487 L N 1.933 123.167 121.223 0.017 0.000 2.325 487 L HA 0.439 4.779 4.340 0.000 0.000 0.281 487 L C -1.800 175.083 176.870 0.020 0.000 1.004 487 L CA -2.322 52.527 54.840 0.015 0.000 0.823 487 L CB 1.719 43.781 42.059 0.004 0.000 1.236 487 L HN -0.107 nan 8.230 nan 0.000 0.415 488 P HA -0.026 nan 4.420 nan 0.000 0.264 488 P C -0.230 177.092 177.300 0.037 0.000 1.179 488 P CA -0.040 63.086 63.100 0.043 0.000 0.763 488 P CB 0.579 32.309 31.700 0.051 0.000 0.806 489 S N 1.395 117.126 115.700 0.052 0.000 2.592 489 S HA 0.498 4.968 4.470 0.000 0.000 0.271 489 S C -0.082 174.546 174.600 0.046 0.000 1.326 489 S CA -0.610 57.616 58.200 0.042 0.000 1.024 489 S CB 0.803 64.032 63.200 0.049 0.000 0.921 489 S HN 0.293 nan 8.310 nan 0.000 0.527 490 V N 2.104 122.027 119.914 0.015 0.000 2.733 490 V HA 0.417 4.537 4.120 0.000 0.000 0.306 490 V C -1.124 174.951 176.094 -0.032 0.000 1.084 490 V CA -0.706 61.586 62.300 -0.013 0.000 0.905 490 V CB 1.748 33.533 31.823 -0.064 0.000 1.010 490 V HN 1.087 nan 8.190 nan 0.000 0.424 491 H N 2.626 121.606 119.070 -0.151 0.000 2.489 491 H HA 0.836 5.392 4.556 0.000 0.000 0.343 491 H C -0.264 174.850 175.328 -0.357 0.000 1.086 491 H CA 0.161 56.043 56.048 -0.278 0.000 1.198 491 H CB 1.792 31.344 29.762 -0.350 0.000 1.490 491 H HN 0.960 nan 8.280 nan 0.000 0.504 492 A N 4.823 127.151 122.820 -0.820 0.000 2.342 492 A HA 0.509 4.829 4.320 0.000 0.000 0.323 492 A C -1.331 175.857 177.584 -0.660 0.000 1.125 492 A CA -0.609 51.115 52.037 -0.522 0.000 0.785 492 A CB 0.392 19.189 19.000 -0.338 0.000 1.221 492 A HN 0.589 nan 8.150 nan 0.000 0.463 493 F N 2.714 122.530 119.950 -0.223 0.000 2.375 493 F HA 0.249 4.777 4.527 0.000 0.000 0.333 493 F C 1.461 177.249 175.800 -0.020 0.000 1.104 493 F CA -0.308 57.562 58.000 -0.218 0.000 1.149 493 F CB 1.033 39.642 39.000 -0.653 0.000 1.190 493 F HN 0.763 nan 8.300 nan 0.000 0.533 494 N N 0.145 119.014 118.700 0.280 0.000 2.288 494 N HA -0.051 4.689 4.740 0.000 0.000 0.237 494 N C 0.922 176.726 175.510 0.490 0.000 1.311 494 N CA 0.513 53.749 53.050 0.310 0.000 0.909 494 N CB 0.576 39.225 38.487 0.270 0.000 1.167 494 N HN 0.752 nan 8.380 nan 0.000 0.476 495 T N -2.544 112.277 114.554 0.446 0.000 2.995 495 T HA -0.026 4.324 4.350 0.000 0.000 0.269 495 T C 1.347 176.303 174.700 0.427 0.000 1.091 495 T CA 0.731 63.084 62.100 0.422 0.000 1.128 495 T CB -0.527 68.534 68.868 0.321 0.000 0.891 495 T HN 0.445 nan 8.240 nan 0.000 0.492 496 F N 0.264 120.507 119.950 0.488 0.000 2.780 496 F HA 0.336 4.863 4.527 -0.000 0.000 0.299 496 F C 1.609 177.700 175.800 0.486 0.000 1.146 496 F CA -1.001 57.284 58.000 0.475 0.000 1.428 496 F CB -0.552 38.731 39.000 0.473 0.000 1.115 496 F HN 0.179 nan 8.300 nan 0.000 0.583 497 F N -0.354 119.920 119.950 0.540 0.000 2.206 497 F HA -0.142 4.386 4.527 0.000 0.000 0.298 497 F C 2.125 177.906 175.800 -0.031 0.000 1.090 497 F CA 1.144 59.262 58.000 0.196 0.000 1.323 497 F CB -0.485 38.697 39.000 0.305 0.000 1.028 497 F HN 0.021 nan 8.300 nan 0.000 0.492 498 F N 1.186 121.082 119.950 -0.090 0.000 2.074 498 F HA -0.077 4.450 4.527 -0.000 0.000 0.290 498 F C 2.917 178.588 175.800 -0.214 0.000 1.118 498 F CA 2.285 60.122 58.000 -0.271 0.000 1.199 498 F CB -1.178 37.818 39.000 -0.006 0.000 1.012 498 F HN 0.055 nan 8.300 nan 0.000 0.472 499 T N -0.966 113.668 114.554 0.133 0.000 2.760 499 T HA -0.318 4.032 4.350 0.000 0.000 0.269 499 T C 1.985 176.587 174.700 -0.163 0.000 1.047 499 T CA 2.093 64.190 62.100 -0.005 0.000 1.139 499 T CB -0.542 68.395 68.868 0.116 0.000 0.855 499 T HN 0.338 nan 8.240 nan 0.000 0.471 500 K N 0.071 120.376 120.400 -0.158 0.000 2.044 500 K HA 0.200 4.520 4.320 0.000 0.000 0.204 500 K C 2.180 178.548 176.600 -0.387 0.000 1.049 500 K CA 0.920 57.084 56.287 -0.204 0.000 0.945 500 K CB -0.692 31.712 32.500 -0.161 0.000 0.724 500 K HN 0.306 nan 8.250 nan 0.000 0.440 501 L N 1.721 122.574 121.223 -0.617 0.000 2.010 501 L HA -0.292 4.048 4.340 0.000 0.000 0.219 501 L C 2.086 178.660 176.870 -0.493 0.000 1.077 501 L CA 1.999 56.456 54.840 -0.637 0.000 0.773 501 L CB -0.498 41.000 42.059 -0.935 0.000 0.892 501 L HN 0.169 nan 8.230 nan 0.000 0.436 502 K N -1.192 118.841 120.400 -0.612 0.000 1.963 502 K HA -0.191 4.129 4.320 0.000 0.000 0.216 502 K C 2.065 178.504 176.600 -0.268 0.000 1.045 502 K CA 2.343 58.348 56.287 -0.469 0.000 0.954 502 K CB -0.560 31.602 32.500 -0.562 0.000 0.732 502 K HN 0.661 nan 8.250 nan 0.000 0.442 503 T N -0.951 113.473 114.554 -0.216 0.000 2.620 503 T HA -0.219 4.131 4.350 0.000 0.000 0.267 503 T C 1.714 176.345 174.700 -0.114 0.000 1.044 503 T CA 1.809 63.832 62.100 -0.128 0.000 1.161 503 T CB -0.336 68.482 68.868 -0.083 0.000 0.862 503 T HN 0.305 nan 8.240 nan 0.000 0.438 504 A N 0.602 123.342 122.820 -0.133 0.000 2.545 504 A HA 0.692 5.012 4.320 0.000 0.000 0.263 504 A C 1.130 178.648 177.584 -0.111 0.000 1.202 504 A CA 0.452 52.428 52.037 -0.101 0.000 0.959 504 A CB -0.037 18.917 19.000 -0.077 0.000 1.124 504 A HN 1.647 nan 8.150 nan 0.000 0.543 505 G N -1.582 107.133 108.800 -0.142 0.000 2.707 505 G HA2 -0.208 3.752 3.960 0.000 0.000 0.686 505 G HA3 -0.208 3.752 3.960 0.000 0.000 0.686 505 G C 0.182 175.027 174.900 -0.091 0.000 1.315 505 G CA 0.007 45.051 45.100 -0.094 0.000 0.832 505 G HN 1.047 nan 8.290 nan 0.000 0.573 506 Y N 0.240 120.461 120.300 -0.133 0.000 2.365 506 Y HA -0.188 4.362 4.550 0.000 0.000 0.287 506 Y C 2.860 178.708 175.900 -0.087 0.000 1.162 506 Y CA 3.020 61.063 58.100 -0.095 0.000 1.260 506 Y CB -0.052 38.382 38.460 -0.043 0.000 0.976 506 Y HN 0.773 nan 8.280 nan 0.000 0.548 507 Q N -0.188 119.520 119.800 -0.153 0.000 2.084 507 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 507 Q C 2.105 177.966 176.000 -0.231 0.000 0.978 507 Q CA 1.572 57.265 55.803 -0.184 0.000 0.844 507 Q CB -0.346 28.359 28.738 -0.055 0.000 0.898 507 Q HN 0.517 nan 8.270 nan 0.000 0.426 508 A N 0.066 122.755 122.820 -0.217 0.000 2.238 508 A HA 0.060 4.380 4.320 0.000 0.000 0.208 508 A C 1.645 178.996 177.584 -0.388 0.000 1.177 508 A CA 0.825 52.756 52.037 -0.177 0.000 0.804 508 A CB 0.027 18.964 19.000 -0.107 0.000 0.823 508 A HN 0.413 nan 8.150 nan 0.000 0.482 509 V N -2.228 117.316 119.914 -0.618 0.000 3.661 509 V HA 0.059 4.179 4.120 0.000 0.000 0.271 509 V C 1.843 177.664 176.094 -0.454 0.000 1.315 509 V CA 1.081 62.793 62.300 -0.980 0.000 1.072 509 V CB -0.306 30.968 31.823 -0.916 0.000 0.830 509 V HN 0.529 nan 8.190 nan 0.000 0.443 510 K N 1.662 121.772 120.400 -0.482 0.000 2.074 510 K HA -0.162 4.158 4.320 0.000 0.000 0.209 510 K C 2.159 178.758 176.600 -0.002 0.000 1.048 510 K CA 2.252 58.291 56.287 -0.414 0.000 0.926 510 K CB -0.575 31.608 32.500 -0.528 0.000 0.713 510 K HN 0.398 nan 8.250 nan 0.000 0.444 511 R N -0.611 119.959 120.500 0.116 0.000 2.148 511 R HA -0.040 4.300 4.340 0.000 0.000 0.223 511 R C 1.638 178.158 176.300 0.366 0.000 1.088 511 R CA 1.206 57.444 56.100 0.231 0.000 0.985 511 R CB -0.230 30.207 30.300 0.228 0.000 0.880 511 R HN 0.350 nan 8.270 nan 0.000 0.451 512 W N 0.625 121.987 121.300 0.104 0.000 2.389 512 W HA -0.112 4.548 4.660 -0.000 0.000 0.267 512 W C 1.094 177.696 176.519 0.139 0.000 1.219 512 W CA 1.250 58.683 57.345 0.147 0.000 1.189 512 W CB -0.608 28.998 29.460 0.244 0.000 1.129 512 W HN 0.003 nan 8.180 nan 0.000 0.581 513 T N -2.553 112.213 114.554 0.353 0.000 3.327 513 T HA 0.247 4.597 4.350 0.000 0.000 0.244 513 T C 0.896 175.683 174.700 0.144 0.000 1.074 513 T CA -0.646 61.581 62.100 0.212 0.000 1.156 513 T CB -0.242 68.767 68.868 0.234 0.000 1.087 513 T HN 0.249 nan 8.240 nan 0.000 0.575 514 K N 1.271 121.748 120.400 0.127 0.000 2.366 514 K HA 0.115 4.435 4.320 0.000 0.000 0.198 514 K C 0.864 177.502 176.600 0.063 0.000 1.044 514 K CA 0.370 56.711 56.287 0.091 0.000 0.973 514 K CB -0.066 32.483 32.500 0.082 0.000 0.767 514 K HN 0.316 nan 8.250 nan 0.000 0.475 515 K N 1.083 121.515 120.400 0.052 0.000 2.706 515 K HA 0.251 4.571 4.320 0.000 0.000 0.203 515 K C -1.165 175.444 176.600 0.014 0.000 1.102 515 K CA -0.285 56.021 56.287 0.032 0.000 1.058 515 K CB 1.740 34.257 32.500 0.027 0.000 0.779 515 K HN -0.154 nan 8.250 nan 0.000 0.483 516 V N 1.167 121.080 119.914 -0.002 0.000 2.686 516 V HA 0.155 4.275 4.120 0.000 0.000 0.306 516 V C -1.317 174.745 176.094 -0.053 0.000 1.065 516 V CA -0.880 61.374 62.300 -0.076 0.000 0.894 516 V CB 2.057 33.727 31.823 -0.255 0.000 1.004 516 V HN 0.137 nan 8.190 nan 0.000 0.424 517 D N 3.577 123.956 120.400 -0.036 0.000 2.524 517 D HA 0.221 4.861 4.640 0.000 0.000 0.222 517 D C 0.994 177.280 176.300 -0.023 0.000 1.142 517 D CA -0.037 53.978 54.000 0.025 0.000 0.973 517 D CB 1.406 42.248 40.800 0.071 0.000 1.025 517 D HN 0.206 nan 8.370 nan 0.000 0.519 518 V N 2.931 122.778 119.914 -0.113 0.000 2.613 518 V HA -0.279 3.841 4.120 0.000 0.000 0.259 518 V C 1.403 177.415 176.094 -0.137 0.000 1.099 518 V CA 1.674 63.863 62.300 -0.185 0.000 1.115 518 V CB -0.610 31.067 31.823 -0.244 0.000 0.686 518 V HN 0.539 nan 8.190 nan 0.000 0.481 519 F N -0.414 119.554 119.950 0.030 0.000 2.765 519 F HA 0.106 4.633 4.527 0.000 0.000 0.302 519 F C 1.849 177.557 175.800 -0.152 0.000 1.111 519 F CA 0.627 58.488 58.000 -0.232 0.000 1.359 519 F CB -0.068 38.763 39.000 -0.282 0.000 1.097 519 F HN 0.219 nan 8.300 nan 0.000 0.577 520 S N 0.178 115.938 115.700 0.099 0.000 2.526 520 S HA 0.508 4.978 4.470 0.000 0.000 0.247 520 S C -0.178 174.481 174.600 0.097 0.000 1.076 520 S CA -0.211 58.037 58.200 0.081 0.000 1.105 520 S CB -1.014 62.224 63.200 0.064 0.000 0.793 520 S HN 0.028 nan 8.310 nan 0.000 0.458 521 V N -3.009 117.003 119.914 0.162 0.000 3.232 521 V HA 0.588 4.708 4.120 0.000 0.000 0.303 521 V C -0.716 175.577 176.094 0.332 0.000 1.311 521 V CA -1.034 61.383 62.300 0.194 0.000 1.061 521 V CB 1.110 33.029 31.823 0.160 0.000 1.085 521 V HN 0.118 nan 8.190 nan 0.000 0.447 522 D N 0.345 120.900 120.400 0.259 0.000 2.338 522 D HA 0.416 5.056 4.640 0.000 0.000 0.208 522 D C 0.142 176.592 176.300 0.249 0.000 0.997 522 D CA 0.795 54.976 54.000 0.301 0.000 0.880 522 D CB 0.521 41.434 40.800 0.188 0.000 0.980 522 D HN 0.541 nan 8.370 nan 0.000 0.509 523 I N 0.951 121.611 120.570 0.149 0.000 2.619 523 I HA 0.295 4.465 4.170 0.000 0.000 0.292 523 I C -1.265 174.866 176.117 0.022 0.000 1.100 523 I CA -0.742 60.590 61.300 0.054 0.000 1.043 523 I CB 2.687 40.713 38.000 0.044 0.000 1.239 523 I HN -0.260 nan 8.210 nan 0.000 0.420 524 L N 6.707 127.923 121.223 -0.012 0.000 2.325 524 L HA 0.551 4.891 4.340 0.000 0.000 0.281 524 L C -0.902 176.025 176.870 0.096 0.000 1.004 524 L CA -0.635 54.234 54.840 0.049 0.000 0.823 524 L CB 1.747 43.874 42.059 0.113 0.000 1.236 524 L HN 0.373 nan 8.230 nan 0.000 0.415 525 L N 4.548 125.815 121.223 0.073 0.000 2.264 525 L HA 0.498 4.838 4.340 0.000 0.000 0.289 525 L C -0.523 176.478 176.870 0.219 0.000 1.044 525 L CA -0.658 54.233 54.840 0.086 0.000 0.807 525 L CB 1.845 43.897 42.059 -0.013 0.000 1.192 525 L HN 0.287 nan 8.230 nan 0.000 0.425 526 V N 5.093 125.148 119.914 0.235 0.000 2.340 526 V HA 0.301 4.422 4.120 0.000 0.000 0.277 526 V C -2.199 174.035 176.094 0.233 0.000 1.017 526 V CA -1.463 61.022 62.300 0.308 0.000 0.820 526 V CB 1.570 33.572 31.823 0.298 0.000 1.028 526 V HN 0.566 nan 8.190 nan 0.000 0.436 527 P HA 0.352 nan 4.420 nan 0.000 0.282 527 P C -0.804 176.680 177.300 0.307 0.000 1.262 527 P CA -0.222 63.032 63.100 0.258 0.000 0.773 527 P CB 1.205 33.044 31.700 0.232 0.000 0.879 528 I N 3.420 124.105 120.570 0.191 0.000 2.307 528 I HA 0.227 4.397 4.170 0.000 0.000 0.289 528 I C 0.802 176.959 176.117 0.067 0.000 1.021 528 I CA -0.528 60.768 61.300 -0.007 0.000 1.224 528 I CB -0.413 37.429 38.000 -0.263 0.000 1.376 528 I HN 0.444 nan 8.210 nan 0.000 0.470 529 H N 7.003 125.949 119.070 -0.207 0.000 2.864 529 H HA 0.386 4.942 4.556 0.000 0.000 0.281 529 H C -0.861 174.266 175.328 -0.334 0.000 1.093 529 H CA -0.438 55.185 56.048 -0.708 0.000 1.453 529 H CB 0.998 30.239 29.762 -0.869 0.000 1.462 529 H HN 0.480 nan 8.280 nan 0.000 0.480 530 L N 6.308 127.397 121.223 -0.224 0.000 2.384 530 L HA 0.234 4.574 4.340 0.000 0.000 0.261 530 L C 0.857 177.642 176.870 -0.141 0.000 1.024 530 L CA 0.166 54.950 54.840 -0.092 0.000 0.899 530 L CB 0.705 42.812 42.059 0.079 0.000 1.243 530 L HN 1.121 nan 8.230 nan 0.000 0.449 531 G N 2.126 110.775 108.800 -0.252 0.000 2.565 531 G HA2 -0.356 3.604 3.960 0.000 0.000 0.295 531 G HA3 -0.356 3.604 3.960 0.000 0.000 0.295 531 G C 0.603 175.275 174.900 -0.381 0.000 1.165 531 G CA 0.417 45.365 45.100 -0.252 0.000 0.977 531 G HN 0.842 nan 8.290 nan 0.000 0.546 532 V N -1.003 118.795 119.914 -0.193 0.000 3.421 532 V HA 0.609 4.729 4.120 0.000 0.000 0.316 532 V C 0.638 176.843 176.094 0.184 0.000 1.347 532 V CA 1.231 63.462 62.300 -0.115 0.000 1.183 532 V CB -0.290 31.330 31.823 -0.338 0.000 1.092 532 V HN 0.988 nan 8.190 nan 0.000 0.433 533 H N -0.561 118.507 119.070 -0.004 0.000 2.621 533 H HA 0.655 5.212 4.556 0.000 0.000 0.360 533 H C -1.724 173.572 175.328 -0.054 0.000 1.163 533 H CA -1.116 55.014 56.048 0.136 0.000 1.194 533 H CB 1.638 31.482 29.762 0.138 0.000 1.649 533 H HN 0.386 nan 8.280 nan 0.000 0.532 534 W N 3.428 124.505 121.300 -0.372 0.000 2.632 534 W HA 0.581 5.241 4.660 0.000 0.000 0.328 534 W C -0.828 175.509 176.519 -0.302 0.000 1.044 534 W CA -0.291 56.936 57.345 -0.197 0.000 1.225 534 W CB 1.554 30.927 29.460 -0.145 0.000 1.396 534 W HN 0.517 nan 8.180 nan 0.000 0.499 535 C N 2.188 121.572 119.300 0.141 0.000 3.259 535 C HA 0.774 5.234 4.460 0.000 0.000 0.328 535 C C -0.992 174.026 174.990 0.045 0.000 1.425 535 C CA -0.800 58.226 59.018 0.014 0.000 1.465 535 C CB 1.539 29.180 27.740 -0.164 0.000 1.890 535 C HN 0.532 nan 8.230 nan 0.000 0.450 536 L N 1.447 122.636 121.223 -0.058 0.000 2.431 536 L HA 0.853 5.193 4.340 0.000 0.000 0.266 536 L C -0.470 176.414 176.870 0.022 0.000 0.978 536 L CA -0.117 54.740 54.840 0.028 0.000 0.822 536 L CB 1.509 43.611 42.059 0.071 0.000 1.310 536 L HN 0.902 nan 8.230 nan 0.000 0.409 537 A N 4.290 127.172 122.820 0.102 0.000 2.342 537 A HA 0.848 5.168 4.320 0.000 0.000 0.323 537 A C -1.449 176.258 177.584 0.205 0.000 1.125 537 A CA -0.548 51.612 52.037 0.206 0.000 0.785 537 A CB 1.634 20.765 19.000 0.218 0.000 1.221 537 A HN 0.544 nan 8.150 nan 0.000 0.463 538 V N 2.990 123.054 119.914 0.251 0.000 2.483 538 V HA 0.347 4.468 4.120 0.000 0.000 0.297 538 V C -0.502 175.703 176.094 0.186 0.000 1.027 538 V CA -0.521 61.894 62.300 0.192 0.000 0.855 538 V CB 1.680 33.625 31.823 0.204 0.000 0.995 538 V HN 0.657 nan 8.190 nan 0.000 0.424 539 V N 3.828 123.806 119.914 0.107 0.000 2.364 539 V HA 0.371 4.491 4.120 0.000 0.000 0.272 539 V C -0.185 175.899 176.094 -0.016 0.000 1.036 539 V CA -0.311 62.010 62.300 0.036 0.000 0.880 539 V CB 1.532 33.273 31.823 -0.137 0.000 0.991 539 V HN 0.842 nan 8.190 nan 0.000 0.460 540 D N 4.100 124.565 120.400 0.109 0.000 2.454 540 D HA 0.290 4.930 4.640 0.000 0.000 0.225 540 D C 0.558 177.010 176.300 0.253 0.000 1.081 540 D CA -0.480 53.601 54.000 0.136 0.000 0.864 540 D CB 0.953 41.841 40.800 0.147 0.000 1.040 540 D HN 0.344 nan 8.370 nan 0.000 0.517 541 F N 2.211 122.358 119.950 0.328 0.000 2.583 541 F HA -0.029 4.498 4.527 0.000 0.000 0.297 541 F C 1.866 177.801 175.800 0.225 0.000 1.131 541 F CA 0.751 59.003 58.000 0.420 0.000 1.467 541 F CB 0.069 39.286 39.000 0.363 0.000 1.097 541 F HN 0.346 nan 8.300 nan 0.000 0.586 542 R N -1.434 119.238 120.500 0.287 0.000 2.419 542 R HA 0.152 4.492 4.340 0.000 0.000 0.235 542 R C 1.611 177.943 176.300 0.053 0.000 0.899 542 R CA 0.055 56.241 56.100 0.144 0.000 1.048 542 R CB 0.059 30.440 30.300 0.136 0.000 1.182 542 R HN 0.037 nan 8.270 nan 0.000 0.544 543 K N 1.007 121.444 120.400 0.060 0.000 2.354 543 K HA 0.100 4.420 4.320 0.000 0.000 0.194 543 K C -0.340 176.241 176.600 -0.032 0.000 1.038 543 K CA 0.020 56.326 56.287 0.031 0.000 1.052 543 K CB 0.542 33.090 32.500 0.082 0.000 0.861 543 K HN -0.241 nan 8.250 nan 0.000 0.535 544 K N 1.247 121.543 120.400 -0.173 0.000 3.419 544 K HA -0.193 4.127 4.320 0.000 0.000 0.272 544 K C -1.839 174.781 176.600 0.033 0.000 0.973 544 K CA 0.630 56.616 56.287 -0.501 0.000 0.749 544 K CB -1.688 30.417 32.500 -0.659 0.000 1.403 544 K HN 0.518 nan 8.250 nan 0.000 0.456 545 N N -0.267 118.622 118.700 0.314 0.000 2.815 545 N HA 0.397 5.137 4.740 0.000 0.000 0.253 545 N C -1.315 174.444 175.510 0.416 0.000 1.202 545 N CA -0.888 52.403 53.050 0.403 0.000 0.925 545 N CB 1.135 39.888 38.487 0.443 0.000 1.622 545 N HN -0.078 nan 8.380 nan 0.000 0.497 546 I N 1.677 122.469 120.570 0.370 0.000 2.307 546 I HA 0.354 4.524 4.170 0.000 0.000 0.289 546 I C 0.055 176.354 176.117 0.302 0.000 1.021 546 I CA -0.260 61.218 61.300 0.296 0.000 1.224 546 I CB 0.256 38.399 38.000 0.239 0.000 1.376 546 I HN 0.468 nan 8.210 nan 0.000 0.470 547 T N 5.961 120.699 114.554 0.308 0.000 2.929 547 T HA 0.439 4.789 4.350 0.000 0.000 0.284 547 T C -0.827 174.018 174.700 0.242 0.000 1.014 547 T CA -0.359 61.895 62.100 0.255 0.000 1.051 547 T CB 1.685 70.646 68.868 0.155 0.000 1.028 547 T HN 0.396 nan 8.240 nan 0.000 0.485 548 Y N 1.900 122.160 120.300 -0.066 0.000 2.331 548 Y HA 0.512 5.062 4.550 0.000 0.000 0.334 548 Y C -1.735 174.041 175.900 -0.207 0.000 0.960 548 Y CA -1.316 56.772 58.100 -0.021 0.000 1.130 548 Y CB 0.929 39.392 38.460 0.005 0.000 1.164 548 Y HN 0.634 nan 8.280 nan 0.000 0.458 549 Y N 4.802 124.813 120.300 -0.482 0.000 2.334 549 Y HA 0.384 4.934 4.550 0.000 0.000 0.336 549 Y C -0.576 175.058 175.900 -0.443 0.000 0.960 549 Y CA -0.794 57.047 58.100 -0.432 0.000 1.164 549 Y CB 1.391 39.562 38.460 -0.481 0.000 1.155 549 Y HN 0.564 nan 8.280 nan 0.000 0.478 550 D N 0.710 121.044 120.400 -0.111 0.000 2.787 550 D HA 0.232 4.872 4.640 0.000 0.000 0.246 550 D C 0.204 176.601 176.300 0.162 0.000 1.150 550 D CA -0.533 53.507 54.000 0.067 0.000 0.864 550 D CB 1.786 42.691 40.800 0.176 0.000 1.481 550 D HN 0.409 nan 8.370 nan 0.000 0.509 551 S N 2.560 118.396 115.700 0.226 0.000 2.535 551 S HA 0.072 4.543 4.470 0.000 0.000 0.214 551 S C 1.607 176.188 174.600 -0.031 0.000 0.980 551 S CA -0.243 58.005 58.200 0.080 0.000 0.907 551 S CB -0.059 63.002 63.200 -0.231 0.000 0.790 551 S HN 0.554 nan 8.310 nan 0.000 0.510 552 M N 1.519 121.173 119.600 0.090 0.000 2.556 552 M HA 0.237 4.717 4.480 0.000 0.000 0.245 552 M C 0.788 177.097 176.300 0.015 0.000 1.128 552 M CA 0.663 55.975 55.300 0.020 0.000 1.069 552 M CB 0.120 32.679 32.600 -0.069 0.000 1.469 552 M HN 0.613 nan 8.290 nan 0.000 0.494 553 G N 0.670 109.499 108.800 0.049 0.000 3.295 553 G HA2 0.112 4.072 3.960 0.000 0.000 0.686 553 G HA3 0.112 4.072 3.960 0.000 0.000 0.686 553 G C -0.359 174.578 174.900 0.062 0.000 0.958 553 G CA -0.372 44.756 45.100 0.048 0.000 0.787 553 G HN 0.695 nan 8.290 nan 0.000 0.523 554 G N 1.036 109.892 108.800 0.093 0.000 2.318 554 G HA2 0.577 4.537 3.960 0.000 0.000 0.306 554 G HA3 0.577 4.537 3.960 0.000 0.000 0.306 554 G C -1.020 173.979 174.900 0.165 0.000 1.696 554 G CA -0.615 44.560 45.100 0.124 0.000 0.905 554 G HN 1.078 nan 8.290 nan 0.000 0.700 555 I N 1.841 122.452 120.570 0.068 0.000 2.441 555 I HA 0.592 4.762 4.170 0.000 0.000 0.295 555 I C -0.373 175.646 176.117 -0.164 0.000 0.994 555 I CA -1.313 59.979 61.300 -0.013 0.000 1.144 555 I CB 2.021 40.013 38.000 -0.014 0.000 1.314 555 I HN 0.533 nan 8.210 nan 0.000 0.445 556 N N 4.053 122.504 118.700 -0.414 0.000 2.884 556 N HA 0.158 4.898 4.740 0.000 0.000 0.211 556 N C 0.046 175.262 175.510 -0.490 0.000 1.442 556 N CA -0.094 52.628 53.050 -0.546 0.000 0.757 556 N CB 0.060 38.041 38.487 -0.842 0.000 1.461 556 N HN 0.474 nan 8.380 nan 0.000 0.557 557 N N 0.182 118.740 118.700 -0.236 0.000 2.396 557 N HA -0.099 4.642 4.740 0.000 0.000 0.180 557 N C 1.363 176.820 175.510 -0.089 0.000 1.028 557 N CA 0.661 53.627 53.050 -0.139 0.000 0.893 557 N CB 0.347 38.780 38.487 -0.090 0.000 0.967 557 N HN 0.506 nan 8.380 nan 0.000 0.440 558 E N 1.012 121.162 120.200 -0.084 0.000 2.085 558 E HA -0.181 4.169 4.350 0.000 0.000 0.194 558 E C 1.891 178.508 176.600 0.029 0.000 0.994 558 E CA 1.384 57.767 56.400 -0.028 0.000 0.801 558 E CB -0.124 29.564 29.700 -0.020 0.000 0.743 558 E HN 0.384 nan 8.360 nan 0.000 0.453 559 A N -0.009 122.826 122.820 0.024 0.000 1.908 559 A HA -0.244 4.076 4.320 0.000 0.000 0.218 559 A C 2.463 180.161 177.584 0.190 0.000 1.181 559 A CA 1.670 53.826 52.037 0.198 0.000 0.627 559 A CB -0.953 18.046 19.000 -0.001 0.000 0.818 559 A HN 0.576 nan 8.150 nan 0.000 0.445 560 C N -1.306 118.043 119.300 0.082 0.000 2.450 560 C HA 0.041 4.501 4.460 0.000 0.000 0.279 560 C C 2.711 177.757 174.990 0.093 0.000 1.335 560 C CA 0.575 59.661 59.018 0.114 0.000 1.749 560 C CB -1.245 26.549 27.740 0.090 0.000 1.963 560 C HN 0.518 nan 8.230 nan 0.000 0.501 561 R N 1.296 121.828 120.500 0.054 0.000 2.073 561 R HA -0.008 4.332 4.340 0.000 0.000 0.234 561 R C 1.948 178.274 176.300 0.044 0.000 1.134 561 R CA 1.483 57.605 56.100 0.036 0.000 0.952 561 R CB -0.693 29.613 30.300 0.009 0.000 0.850 561 R HN 0.571 nan 8.270 nan 0.000 0.433 562 I N 0.679 121.280 120.570 0.052 0.000 2.226 562 I HA -0.294 3.876 4.170 0.000 0.000 0.245 562 I C 2.360 178.516 176.117 0.065 0.000 1.100 562 I CA 1.136 62.450 61.300 0.023 0.000 1.374 562 I CB -0.322 37.661 38.000 -0.028 0.000 1.057 562 I HN 0.084 nan 8.210 nan 0.000 0.413 563 L N -0.152 121.146 121.223 0.124 0.000 2.141 563 L HA -0.194 4.146 4.340 0.000 0.000 0.209 563 L C 2.500 179.457 176.870 0.145 0.000 1.094 563 L CA 0.733 55.665 54.840 0.155 0.000 0.763 563 L CB -0.293 41.875 42.059 0.183 0.000 0.908 563 L HN 0.271 nan 8.230 nan 0.000 0.437 564 L N -0.317 120.968 121.223 0.104 0.000 2.046 564 L HA -0.241 4.100 4.340 0.000 0.000 0.208 564 L C 2.536 179.437 176.870 0.050 0.000 1.077 564 L CA 1.702 56.585 54.840 0.072 0.000 0.747 564 L CB -0.568 41.529 42.059 0.063 0.000 0.896 564 L HN 0.201 nan 8.230 nan 0.000 0.432 565 Q N -1.450 118.373 119.800 0.037 0.000 2.096 565 Q HA -0.297 4.043 4.340 0.000 0.000 0.204 565 Q C 2.180 178.155 176.000 -0.041 0.000 0.982 565 Q CA 2.126 57.925 55.803 -0.007 0.000 0.850 565 Q CB -0.738 27.990 28.738 -0.017 0.000 0.901 565 Q HN 0.654 nan 8.270 nan 0.000 0.422 566 Y N -0.116 120.127 120.300 -0.095 0.000 2.207 566 Y HA -0.168 4.382 4.550 0.000 0.000 0.287 566 Y C 1.594 177.430 175.900 -0.107 0.000 1.156 566 Y CA 1.526 59.563 58.100 -0.105 0.000 1.182 566 Y CB -0.149 38.288 38.460 -0.038 0.000 0.979 566 Y HN 0.139 nan 8.280 nan 0.000 0.521 567 L N -0.078 121.070 121.223 -0.125 0.000 2.362 567 L HA -0.183 4.157 4.340 0.000 0.000 0.219 567 L C 2.080 178.796 176.870 -0.258 0.000 1.134 567 L CA 1.343 56.021 54.840 -0.269 0.000 0.807 567 L CB -0.317 41.554 42.059 -0.313 0.000 0.927 567 L HN 0.269 nan 8.230 nan 0.000 0.447 568 K N -0.650 119.667 120.400 -0.138 0.000 2.121 568 K HA -0.052 4.268 4.320 0.000 0.000 0.203 568 K C 1.986 178.456 176.600 -0.216 0.000 1.041 568 K CA 0.432 56.690 56.287 -0.049 0.000 0.969 568 K CB -0.088 32.417 32.500 0.008 0.000 0.799 568 K HN 0.154 nan 8.250 nan 0.000 0.456 569 Q N 0.937 120.486 119.800 -0.419 0.000 2.197 569 Q HA -0.278 4.062 4.340 0.000 0.000 0.211 569 Q C 1.949 177.533 176.000 -0.692 0.000 0.993 569 Q CA 2.025 57.364 55.803 -0.773 0.000 0.883 569 Q CB -0.039 27.854 28.738 -1.408 0.000 0.916 569 Q HN 0.254 nan 8.270 nan 0.000 0.418 570 E N -0.571 119.308 120.200 -0.535 0.000 2.190 570 E HA -0.056 4.294 4.350 0.000 0.000 0.191 570 E C 1.901 178.556 176.600 0.092 0.000 0.978 570 E CA 0.843 57.151 56.400 -0.153 0.000 0.839 570 E CB -0.093 29.394 29.700 -0.355 0.000 0.787 570 E HN 0.123 nan 8.360 nan 0.000 0.473 571 S N -0.263 115.482 115.700 0.075 0.000 2.359 571 S HA -0.144 4.326 4.470 0.000 0.000 0.224 571 S C 1.835 176.399 174.600 -0.061 0.000 1.035 571 S CA 1.418 59.571 58.200 -0.078 0.000 1.018 571 S CB -0.356 62.705 63.200 -0.231 0.000 0.876 571 S HN 0.357 nan 8.310 nan 0.000 0.448 572 I N 1.154 121.689 120.570 -0.058 0.000 2.069 572 I HA -0.227 3.943 4.170 0.000 0.000 0.237 572 I C 2.366 178.489 176.117 0.011 0.000 1.053 572 I CA 2.061 63.339 61.300 -0.037 0.000 1.311 572 I CB -0.538 37.428 38.000 -0.056 0.000 1.030 572 I HN 0.327 nan 8.210 nan 0.000 0.398 573 D N 0.134 120.566 120.400 0.053 0.000 2.263 573 D HA -0.158 4.482 4.640 0.000 0.000 0.208 573 D C 2.043 178.403 176.300 0.100 0.000 0.971 573 D CA 1.225 55.293 54.000 0.114 0.000 0.867 573 D CB 0.280 41.224 40.800 0.240 0.000 0.929 573 D HN 0.171 nan 8.370 nan 0.000 0.492 574 K N -0.499 119.960 120.400 0.098 0.000 2.267 574 K HA 0.140 4.460 4.320 0.000 0.000 0.213 574 K C 1.423 178.056 176.600 0.055 0.000 1.060 574 K CA 0.277 56.622 56.287 0.097 0.000 0.935 574 K CB 0.015 32.605 32.500 0.150 0.000 1.096 574 K HN -0.062 nan 8.250 nan 0.000 0.468 575 K N 1.659 122.073 120.400 0.023 0.000 2.437 575 K HA 0.098 4.418 4.320 0.000 0.000 0.198 575 K C 0.830 177.406 176.600 -0.039 0.000 1.024 575 K CA -0.014 56.258 56.287 -0.026 0.000 1.148 575 K CB 0.556 32.995 32.500 -0.102 0.000 0.860 575 K HN 0.329 nan 8.250 nan 0.000 0.515 576 R N -0.132 120.356 120.500 -0.020 0.000 4.037 576 R HA -0.204 4.136 4.340 0.000 0.000 0.418 576 R C -0.183 176.096 176.300 -0.035 0.000 0.701 576 R CA 1.616 57.705 56.100 -0.019 0.000 1.660 576 R CB -0.797 29.496 30.300 -0.012 0.000 2.238 576 R HN -0.023 nan 8.270 nan 0.000 0.429 577 K N 1.792 122.155 120.400 -0.060 0.000 2.109 577 K HA 0.280 4.600 4.320 0.000 0.000 0.243 577 K C -0.271 176.288 176.600 -0.068 0.000 1.006 577 K CA -0.375 55.873 56.287 -0.064 0.000 0.917 577 K CB 1.066 33.523 32.500 -0.071 0.000 1.081 577 K HN 0.304 nan 8.250 nan 0.000 0.468 578 E N 0.439 120.611 120.200 -0.047 0.000 2.318 578 E HA 0.165 4.515 4.350 0.000 0.000 0.265 578 E C -1.067 175.541 176.600 0.014 0.000 1.069 578 E CA -0.470 55.916 56.400 -0.023 0.000 0.893 578 E CB 0.725 30.409 29.700 -0.027 0.000 1.076 578 E HN 0.321 nan 8.360 nan 0.000 0.414 579 F N 2.783 122.652 119.950 -0.136 0.000 2.405 579 F HA 0.158 4.686 4.527 0.000 0.000 0.355 579 F C -0.195 175.554 175.800 -0.084 0.000 1.121 579 F CA -0.921 56.996 58.000 -0.138 0.000 1.112 579 F CB 0.911 39.834 39.000 -0.128 0.000 1.126 579 F HN 0.385 nan 8.300 nan 0.000 0.481 580 D N 4.119 124.132 120.400 -0.645 0.000 2.338 580 D HA 0.046 4.686 4.640 0.000 0.000 0.255 580 D C 0.493 176.384 176.300 -0.681 0.000 1.237 580 D CA 0.025 53.733 54.000 -0.487 0.000 0.883 580 D CB 0.912 41.581 40.800 -0.217 0.000 1.087 580 D HN 0.545 nan 8.370 nan 0.000 0.485 581 T N 1.392 115.716 114.554 -0.383 0.000 3.242 581 T HA 0.093 4.443 4.350 0.000 0.000 0.253 581 T C 0.233 175.073 174.700 0.235 0.000 0.946 581 T CA -1.049 60.913 62.100 -0.230 0.000 0.944 581 T CB -0.723 68.005 68.868 -0.234 0.000 1.122 581 T HN 0.379 nan 8.240 nan 0.000 0.546 582 N N 1.411 120.274 118.700 0.272 0.000 2.416 582 N HA 0.237 4.977 4.740 0.000 0.000 0.265 582 N C 1.226 176.828 175.510 0.153 0.000 1.195 582 N CA 0.618 53.770 53.050 0.170 0.000 0.943 582 N CB 0.243 38.776 38.487 0.077 0.000 1.115 582 N HN 0.624 nan 8.380 nan 0.000 0.481 583 G N 1.552 110.422 108.800 0.116 0.000 2.168 583 G HA2 -0.289 3.671 3.960 0.000 0.000 0.257 583 G HA3 -0.289 3.671 3.960 0.000 0.000 0.257 583 G C -0.416 174.505 174.900 0.035 0.000 0.997 583 G CA 0.033 45.159 45.100 0.044 0.000 0.708 583 G HN 0.662 nan 8.290 nan 0.000 0.520 584 W N 0.739 122.058 121.300 0.031 0.000 2.190 584 W HA 0.596 5.256 4.660 0.000 0.000 0.330 584 W C 0.937 177.470 176.519 0.025 0.000 1.299 584 W CA -0.138 57.247 57.345 0.067 0.000 1.215 584 W CB 0.518 30.041 29.460 0.104 0.000 1.147 584 W HN 0.290 nan 8.180 nan 0.000 0.563 585 Q N 1.751 121.678 119.800 0.211 0.000 2.445 585 Q HA 0.807 5.147 4.340 0.000 0.000 0.281 585 Q C -1.063 174.880 176.000 -0.094 0.000 1.101 585 Q CA -1.250 54.540 55.803 -0.022 0.000 0.833 585 Q CB 2.260 30.941 28.738 -0.095 0.000 1.416 585 Q HN 0.345 nan 8.270 nan 0.000 0.451 586 L N 0.847 121.824 121.223 -0.411 0.000 2.422 586 L HA 0.649 4.989 4.340 0.000 0.000 0.264 586 L C -1.348 175.154 176.870 -0.615 0.000 0.984 586 L CA -0.601 54.057 54.840 -0.303 0.000 0.819 586 L CB 1.496 43.488 42.059 -0.112 0.000 1.330 586 L HN 0.549 nan 8.230 nan 0.000 0.410 587 F N -0.095 119.884 119.950 0.048 0.000 2.581 587 F HA 0.450 4.977 4.527 0.000 0.000 0.311 587 F C -0.130 175.677 175.800 0.011 0.000 1.113 587 F CA -0.596 57.410 58.000 0.009 0.000 0.935 587 F CB 2.613 41.601 39.000 -0.019 0.000 1.232 587 F HN 0.249 nan 8.300 nan 0.000 0.445 588 S N 3.009 118.839 115.700 0.216 0.000 2.498 588 S HA 0.338 4.808 4.470 0.000 0.000 0.317 588 S C -0.596 174.060 174.600 0.094 0.000 1.090 588 S CA -0.967 57.338 58.200 0.175 0.000 1.089 588 S CB 1.016 64.281 63.200 0.107 0.000 0.997 588 S HN 0.268 nan 8.310 nan 0.000 0.470 589 K N 3.263 123.638 120.400 -0.042 0.000 2.447 589 K HA 0.118 4.438 4.320 0.000 0.000 0.281 589 K C 0.329 176.904 176.600 -0.042 0.000 1.031 589 K CA 0.078 56.281 56.287 -0.139 0.000 1.019 589 K CB 0.301 32.602 32.500 -0.332 0.000 0.918 589 K HN 0.428 nan 8.250 nan 0.000 0.476 590 K N 1.141 121.523 120.400 -0.029 0.000 2.202 590 K HA 0.050 4.370 4.320 0.000 0.000 0.264 590 K C 1.224 177.825 176.600 0.001 0.000 1.010 590 K CA 0.057 56.346 56.287 0.002 0.000 0.940 590 K CB 0.688 33.192 32.500 0.007 0.000 0.983 590 K HN 0.547 nan 8.250 nan 0.000 0.475 591 S N 1.001 116.712 115.700 0.019 0.000 2.462 591 S HA -0.194 4.276 4.470 0.000 0.000 0.243 591 S C 1.342 175.958 174.600 0.027 0.000 1.003 591 S CA 0.997 59.214 58.200 0.027 0.000 0.970 591 S CB -0.147 63.071 63.200 0.029 0.000 0.762 591 S HN 0.671 nan 8.310 nan 0.000 0.510 592 Q N 0.812 120.621 119.800 0.016 0.000 2.247 592 Q HA 0.180 4.521 4.340 0.000 0.000 0.205 592 Q C 0.570 176.574 176.000 0.006 0.000 0.896 592 Q CA 0.304 56.117 55.803 0.016 0.000 0.950 592 Q CB -0.121 28.624 28.738 0.012 0.000 1.054 592 Q HN 0.683 nan 8.270 nan 0.000 0.482 593 E N 0.910 121.109 120.200 -0.003 0.000 2.421 593 E HA 0.265 4.615 4.350 0.000 0.000 0.209 593 E C 0.777 177.378 176.600 0.001 0.000 0.871 593 E CA 0.186 56.573 56.400 -0.020 0.000 1.064 593 E CB 0.909 30.569 29.700 -0.066 0.000 1.075 593 E HN 0.453 nan 8.360 nan 0.000 0.513 594 I N -0.512 120.075 120.570 0.028 0.000 2.647 594 I HA 0.495 4.665 4.170 0.000 0.000 0.295 594 I C -2.912 173.310 176.117 0.174 0.000 1.078 594 I CA -2.987 58.369 61.300 0.093 0.000 1.048 594 I CB 2.387 40.407 38.000 0.034 0.000 1.239 594 I HN -0.315 nan 8.210 nan 0.000 0.421 595 P HA 0.096 nan 4.420 nan 0.000 0.268 595 P C -1.249 176.264 177.300 0.355 0.000 1.205 595 P CA 0.119 63.398 63.100 0.297 0.000 0.771 595 P CB 0.751 32.648 31.700 0.328 0.000 0.858 596 Q N 1.295 121.207 119.800 0.186 0.000 2.266 596 Q HA 0.223 4.563 4.340 0.000 0.000 0.261 596 Q C 0.448 176.358 176.000 -0.149 0.000 0.985 596 Q CA -0.697 55.086 55.803 -0.034 0.000 0.873 596 Q CB 1.688 30.430 28.738 0.006 0.000 1.306 596 Q HN 0.525 nan 8.270 nan 0.000 0.447 597 Q N 0.489 119.981 119.800 -0.514 0.000 2.394 597 Q HA 0.253 4.593 4.340 0.000 0.000 0.248 597 Q C 0.083 176.055 176.000 -0.046 0.000 0.992 597 Q CA -0.097 55.476 55.803 -0.384 0.000 0.888 597 Q CB 0.864 29.289 28.738 -0.523 0.000 1.257 597 Q HN 0.524 nan 8.270 nan 0.000 0.462 598 M N 0.822 120.459 119.600 0.062 0.000 2.379 598 M HA 0.176 4.656 4.480 0.000 0.000 0.265 598 M C -0.615 175.709 176.300 0.039 0.000 1.095 598 M CA 0.265 55.596 55.300 0.052 0.000 1.075 598 M CB 0.089 32.731 32.600 0.070 0.000 1.443 598 M HN 0.706 nan 8.290 nan 0.000 0.519 599 N N -0.043 118.681 118.700 0.040 0.000 2.354 599 N HA 0.404 5.144 4.740 0.000 0.000 0.287 599 N C 0.969 176.441 175.510 -0.063 0.000 1.016 599 N CA -0.347 52.703 53.050 -0.001 0.000 0.871 599 N CB 1.838 40.318 38.487 -0.012 0.000 1.299 599 N HN 0.024 nan 8.380 nan 0.000 0.482 600 G N 0.660 109.416 108.800 -0.072 0.000 2.422 600 G HA2 -0.303 3.657 3.960 0.000 0.000 0.218 600 G HA3 -0.303 3.657 3.960 0.000 0.000 0.218 600 G C 1.474 175.905 174.900 -0.781 0.000 1.146 600 G CA 1.081 46.094 45.100 -0.145 0.000 0.769 600 G HN 0.597 nan 8.290 nan 0.000 0.547 601 S N 1.016 116.140 115.700 -0.960 0.000 2.400 601 S HA -0.120 4.351 4.470 0.000 0.000 0.232 601 S C 1.543 175.765 174.600 -0.629 0.000 1.025 601 S CA 1.509 58.904 58.200 -1.341 0.000 0.993 601 S CB -0.193 62.524 63.200 -0.806 0.000 0.808 601 S HN 0.291 nan 8.310 nan 0.000 0.478 602 D N 1.476 121.706 120.400 -0.282 0.000 2.363 602 D HA 0.053 4.693 4.640 0.000 0.000 0.226 602 D C 2.041 178.405 176.300 0.107 0.000 1.020 602 D CA 0.733 54.712 54.000 -0.034 0.000 0.892 602 D CB -0.539 40.361 40.800 0.168 0.000 0.900 602 D HN 0.738 nan 8.370 nan 0.000 0.531 603 C N -0.617 118.672 119.300 -0.018 0.000 2.429 603 C HA 0.029 4.489 4.460 0.000 0.000 0.277 603 C C 2.777 177.800 174.990 0.055 0.000 1.262 603 C CA 0.694 59.736 59.018 0.040 0.000 1.733 603 C CB -1.200 26.503 27.740 -0.060 0.000 2.010 603 C HN 0.280 nan 8.230 nan 0.000 0.483 604 G N 1.059 109.862 108.800 0.005 0.000 2.469 604 G HA2 -0.181 3.779 3.960 0.000 0.000 0.220 604 G HA3 -0.181 3.779 3.960 0.000 0.000 0.220 604 G C 1.582 176.315 174.900 -0.280 0.000 1.136 604 G CA 1.514 46.450 45.100 -0.273 0.000 0.759 604 G HN 0.487 nan 8.290 nan 0.000 0.562 605 M N -0.328 119.144 119.600 -0.213 0.000 2.123 605 M HA 0.165 4.645 4.480 0.000 0.000 0.263 605 M C 2.392 178.451 176.300 -0.402 0.000 1.069 605 M CA 0.709 55.803 55.300 -0.343 0.000 1.133 605 M CB -1.338 31.076 32.600 -0.309 0.000 1.356 605 M HN 0.231 nan 8.290 nan 0.000 0.415 606 F N 0.967 120.708 119.950 -0.349 0.000 2.091 606 F HA -0.224 4.303 4.527 0.000 0.000 0.299 606 F C 2.633 178.103 175.800 -0.550 0.000 1.103 606 F CA 1.739 59.429 58.000 -0.515 0.000 1.228 606 F CB -1.022 37.758 39.000 -0.367 0.000 0.984 606 F HN 0.191 nan 8.300 nan 0.000 0.477 607 A N -0.627 122.168 122.820 -0.042 0.000 1.851 607 A HA -0.244 4.076 4.320 0.000 0.000 0.216 607 A C 2.349 179.894 177.584 -0.066 0.000 1.195 607 A CA 2.002 54.066 52.037 0.045 0.000 0.622 607 A CB -1.537 17.482 19.000 0.031 0.000 0.831 607 A HN 0.498 nan 8.150 nan 0.000 0.444 608 C N -0.438 118.734 119.300 -0.214 0.000 2.413 608 C HA -0.077 4.383 4.460 0.000 0.000 0.276 608 C C 2.729 177.581 174.990 -0.231 0.000 1.236 608 C CA 1.265 60.161 59.018 -0.204 0.000 1.735 608 C CB -0.893 26.536 27.740 -0.518 0.000 2.031 608 C HN 0.512 nan 8.230 nan 0.000 0.474 609 K N 0.436 120.543 120.400 -0.488 0.000 2.057 609 K HA -0.093 4.227 4.320 0.000 0.000 0.207 609 K C 1.627 178.155 176.600 -0.121 0.000 1.049 609 K CA 1.555 57.465 56.287 -0.628 0.000 0.931 609 K CB -0.953 30.703 32.500 -1.407 0.000 0.714 609 K HN 0.573 nan 8.250 nan 0.000 0.440 610 Y N 1.237 121.582 120.300 0.076 0.000 2.114 610 Y HA -0.205 4.345 4.550 -0.000 0.000 0.282 610 Y C 2.528 178.367 175.900 -0.102 0.000 1.165 610 Y CA 0.995 59.109 58.100 0.023 0.000 1.148 610 Y CB -1.207 37.180 38.460 -0.122 0.000 0.972 610 Y HN 0.082 nan 8.280 nan 0.000 0.504 611 A N -0.027 122.824 122.820 0.051 0.000 1.883 611 A HA -0.272 4.048 4.320 0.000 0.000 0.217 611 A C 2.100 179.676 177.584 -0.014 0.000 1.186 611 A CA 2.047 54.074 52.037 -0.017 0.000 0.624 611 A CB -1.035 17.958 19.000 -0.011 0.000 0.822 611 A HN 0.455 nan 8.150 nan 0.000 0.444 612 D N -0.330 120.076 120.400 0.011 0.000 2.126 612 D HA -0.183 4.458 4.640 0.000 0.000 0.190 612 D C 1.970 178.276 176.300 0.010 0.000 1.001 612 D CA 1.918 55.914 54.000 -0.006 0.000 0.841 612 D CB -0.646 40.134 40.800 -0.033 0.000 0.949 612 D HN 0.432 nan 8.370 nan 0.000 0.446 613 C N -0.112 119.223 119.300 0.057 0.000 2.455 613 C HA -0.069 4.391 4.460 0.000 0.000 0.281 613 C C 2.918 177.932 174.990 0.041 0.000 1.237 613 C CA 0.517 59.586 59.018 0.086 0.000 1.726 613 C CB -1.286 26.548 27.740 0.157 0.000 2.068 613 C HN 0.426 nan 8.230 nan 0.000 0.466 614 I N 1.563 122.140 120.570 0.012 0.000 2.182 614 I HA -0.290 3.880 4.170 0.000 0.000 0.248 614 I C 2.448 178.563 176.117 -0.003 0.000 1.073 614 I CA 2.421 63.709 61.300 -0.019 0.000 1.335 614 I CB -0.547 37.392 38.000 -0.101 0.000 1.031 614 I HN 0.580 nan 8.210 nan 0.000 0.420 615 T N -2.788 111.758 114.554 -0.014 0.000 3.148 615 T HA 0.042 4.392 4.350 0.000 0.000 0.253 615 T C 1.175 175.872 174.700 -0.004 0.000 1.134 615 T CA 0.292 62.383 62.100 -0.016 0.000 1.051 615 T CB -0.105 68.734 68.868 -0.048 0.000 0.959 615 T HN 0.312 nan 8.240 nan 0.000 0.525 616 K N 0.798 121.204 120.400 0.010 0.000 2.564 616 K HA 0.139 4.459 4.320 0.000 0.000 0.205 616 K C -0.284 176.333 176.600 0.028 0.000 1.053 616 K CA -0.201 56.097 56.287 0.019 0.000 1.072 616 K CB 0.543 33.057 32.500 0.025 0.000 0.822 616 K HN 0.099 nan 8.250 nan 0.000 0.497 617 D N 1.550 121.967 120.400 0.029 0.000 3.018 617 D HA -0.205 4.435 4.640 0.000 0.000 0.224 617 D C -0.249 176.072 176.300 0.036 0.000 1.185 617 D CA 1.191 55.211 54.000 0.033 0.000 0.858 617 D CB -0.242 40.576 40.800 0.031 0.000 1.112 617 D HN 0.277 nan 8.370 nan 0.000 0.415 618 R N 0.581 121.107 120.500 0.043 0.000 2.474 618 R HA 0.396 4.736 4.340 0.000 0.000 0.295 618 R C -1.959 174.376 176.300 0.058 0.000 0.980 618 R CA -1.259 54.872 56.100 0.052 0.000 0.934 618 R CB 1.209 31.549 30.300 0.068 0.000 1.101 618 R HN 0.027 nan 8.270 nan 0.000 0.469 619 P HA 0.142 nan 4.420 nan 0.000 0.272 619 P C -0.270 177.063 177.300 0.055 0.000 1.240 619 P CA -0.384 62.743 63.100 0.045 0.000 0.791 619 P CB 0.555 32.275 31.700 0.032 0.000 0.978 620 I N 1.963 122.545 120.570 0.020 0.000 2.278 620 I HA 0.078 4.248 4.170 0.000 0.000 0.296 620 I C 1.536 177.584 176.117 -0.115 0.000 1.121 620 I CA 0.387 61.645 61.300 -0.069 0.000 1.267 620 I CB -0.994 36.946 38.000 -0.100 0.000 1.447 620 I HN 0.363 nan 8.210 nan 0.000 0.509 621 N N 5.211 123.913 118.700 0.003 0.000 2.235 621 N HA 0.106 4.846 4.740 0.000 0.000 0.209 621 N C 0.033 175.670 175.510 0.212 0.000 1.122 621 N CA -0.360 52.748 53.050 0.097 0.000 0.845 621 N CB 0.342 38.914 38.487 0.142 0.000 1.004 621 N HN 0.388 nan 8.380 nan 0.000 0.499 622 F N 0.206 120.304 119.950 0.247 0.000 2.585 622 F HA 0.814 5.341 4.527 -0.000 0.000 0.350 622 F C 0.015 176.027 175.800 0.353 0.000 1.074 622 F CA -0.915 57.234 58.000 0.248 0.000 1.032 622 F CB 1.055 40.180 39.000 0.208 0.000 1.330 622 F HN -0.076 nan 8.300 nan 0.000 0.495 623 T N -2.416 112.697 114.554 0.931 0.000 2.754 623 T HA 0.239 4.590 4.350 0.000 0.000 0.296 623 T C 0.512 175.470 174.700 0.430 0.000 1.205 623 T CA -0.166 62.285 62.100 0.586 0.000 1.009 623 T CB 1.285 70.356 68.868 0.339 0.000 1.368 623 T HN 0.866 nan 8.240 nan 0.000 0.509 624 Q N 0.318 120.336 119.800 0.362 0.000 2.242 624 Q HA -0.228 4.112 4.340 0.000 0.000 0.211 624 Q C 1.906 177.938 176.000 0.054 0.000 0.992 624 Q CA 2.415 58.380 55.803 0.269 0.000 0.889 624 Q CB -0.642 28.278 28.738 0.304 0.000 0.913 624 Q HN 0.711 nan 8.270 nan 0.000 0.422 625 Q N -1.454 118.317 119.800 -0.048 0.000 2.297 625 Q HA -0.056 4.284 4.340 0.000 0.000 0.204 625 Q C 1.341 177.147 176.000 -0.322 0.000 0.962 625 Q CA 1.521 57.202 55.803 -0.202 0.000 0.879 625 Q CB -0.020 28.566 28.738 -0.253 0.000 0.947 625 Q HN 0.724 nan 8.270 nan 0.000 0.462 626 H N -1.369 117.587 119.070 -0.190 0.000 2.502 626 H HA 0.056 4.612 4.556 0.000 0.000 0.283 626 H C 1.441 176.411 175.328 -0.595 0.000 1.015 626 H CA 0.721 56.477 56.048 -0.486 0.000 1.298 626 H CB 0.179 29.425 29.762 -0.859 0.000 1.411 626 H HN 0.134 nan 8.280 nan 0.000 0.556 627 M N 0.465 119.915 119.600 -0.249 0.000 2.106 627 M HA -0.090 4.390 4.480 0.000 0.000 0.259 627 M C -0.703 175.539 176.300 -0.097 0.000 1.068 627 M CA 1.471 56.675 55.300 -0.160 0.000 1.100 627 M CB -1.670 30.872 32.600 -0.097 0.000 1.351 627 M HN 0.213 nan 8.290 nan 0.000 0.404 628 P HA -0.194 nan 4.420 nan 0.000 0.215 628 P C 1.602 178.948 177.300 0.078 0.000 1.153 628 P CA 1.262 64.383 63.100 0.036 0.000 0.853 628 P CB -0.433 31.201 31.700 -0.109 0.000 0.788 629 Y N -0.394 119.812 120.300 -0.157 0.000 2.145 629 Y HA -0.210 4.340 4.550 0.000 0.000 0.286 629 Y C 1.953 177.776 175.900 -0.129 0.000 1.145 629 Y CA 1.457 59.453 58.100 -0.175 0.000 1.148 629 Y CB -1.254 37.036 38.460 -0.284 0.000 0.981 629 Y HN -0.199 nan 8.280 nan 0.000 0.507 630 F N 0.858 120.499 119.950 -0.516 0.000 2.202 630 F HA -0.130 4.397 4.527 -0.000 0.000 0.301 630 F C 2.435 177.957 175.800 -0.462 0.000 1.082 630 F CA 1.492 59.088 58.000 -0.672 0.000 1.313 630 F CB -0.857 37.761 39.000 -0.636 0.000 1.024 630 F HN 0.055 nan 8.300 nan 0.000 0.495 631 R N 0.206 120.645 120.500 -0.102 0.000 2.066 631 R HA -0.124 4.216 4.340 0.000 0.000 0.232 631 R C 2.171 178.430 176.300 -0.069 0.000 1.131 631 R CA 1.305 57.348 56.100 -0.095 0.000 0.955 631 R CB -0.371 29.903 30.300 -0.044 0.000 0.851 631 R HN 0.210 nan 8.270 nan 0.000 0.432 632 K N 0.379 120.756 120.400 -0.037 0.000 2.032 632 K HA -0.185 4.135 4.320 0.000 0.000 0.209 632 K C 2.237 178.845 176.600 0.013 0.000 1.048 632 K CA 1.423 57.725 56.287 0.025 0.000 0.927 632 K CB -0.143 32.397 32.500 0.065 0.000 0.712 632 K HN 0.062 nan 8.250 nan 0.000 0.441 633 R N 0.782 121.207 120.500 -0.125 0.000 2.096 633 R HA -0.105 4.235 4.340 0.000 0.000 0.235 633 R C 2.285 178.596 176.300 0.018 0.000 1.127 633 R CA 1.457 57.497 56.100 -0.100 0.000 0.968 633 R CB -0.102 29.974 30.300 -0.374 0.000 0.861 633 R HN 0.196 nan 8.270 nan 0.000 0.440 634 M N 0.089 119.639 119.600 -0.083 0.000 2.132 634 M HA -0.128 4.352 4.480 0.000 0.000 0.263 634 M C 1.860 178.150 176.300 -0.017 0.000 1.065 634 M CA 1.320 56.568 55.300 -0.086 0.000 1.122 634 M CB 0.151 32.596 32.600 -0.258 0.000 1.365 634 M HN 0.042 nan 8.290 nan 0.000 0.411 635 V N -0.234 119.671 119.914 -0.014 0.000 2.278 635 V HA -0.344 3.776 4.120 0.000 0.000 0.251 635 V C 1.921 178.038 176.094 0.039 0.000 1.062 635 V CA 2.560 64.844 62.300 -0.027 0.000 1.038 635 V CB -1.097 30.720 31.823 -0.011 0.000 0.646 635 V HN 0.806 nan 8.190 nan 0.000 0.447 636 W N 0.951 122.245 121.300 -0.010 0.000 2.354 636 W HA -0.158 4.502 4.660 0.000 0.000 0.315 636 W C 2.548 179.150 176.519 0.137 0.000 1.206 636 W CA 2.020 59.412 57.345 0.078 0.000 1.290 636 W CB -0.153 29.330 29.460 0.038 0.000 1.152 636 W HN 0.290 nan 8.180 nan 0.000 0.489 637 E N -0.148 120.275 120.200 0.371 0.000 2.110 637 E HA -0.266 4.084 4.350 0.000 0.000 0.193 637 E C 2.138 178.792 176.600 0.090 0.000 0.988 637 E CA 1.396 57.959 56.400 0.271 0.000 0.804 637 E CB -0.596 29.292 29.700 0.312 0.000 0.745 637 E HN 0.321 nan 8.360 nan 0.000 0.458 638 I N 1.072 121.655 120.570 0.022 0.000 2.406 638 I HA -0.166 4.004 4.170 0.000 0.000 0.249 638 I C 1.890 177.877 176.117 -0.217 0.000 1.122 638 I CA 1.033 62.279 61.300 -0.091 0.000 1.431 638 I CB -0.220 37.590 38.000 -0.316 0.000 1.087 638 I HN 0.156 nan 8.210 nan 0.000 0.424 639 L N 0.454 121.519 121.223 -0.263 0.000 2.129 639 L HA -0.258 4.082 4.340 0.000 0.000 0.212 639 L C 2.154 178.729 176.870 -0.493 0.000 1.087 639 L CA 1.515 56.125 54.840 -0.384 0.000 0.757 639 L CB -0.815 40.979 42.059 -0.443 0.000 0.896 639 L HN 0.384 nan 8.230 nan 0.000 0.434 640 H N -1.758 117.029 119.070 -0.472 0.000 2.592 640 H HA 0.174 4.730 4.556 0.000 0.000 0.265 640 H C 0.480 175.693 175.328 -0.192 0.000 0.955 640 H CA -0.233 55.561 56.048 -0.423 0.000 1.175 640 H CB 0.329 29.652 29.762 -0.732 0.000 1.433 640 H HN 0.016 nan 8.280 nan 0.000 0.537 641 R N 0.388 120.901 120.500 0.021 0.000 3.332 641 R HA -0.179 4.161 4.340 0.000 0.000 0.263 641 R C -1.111 175.259 176.300 0.115 0.000 1.053 641 R CA 0.346 56.532 56.100 0.143 0.000 0.705 641 R CB -1.046 29.301 30.300 0.079 0.000 1.166 641 R HN 0.237 nan 8.270 nan 0.000 0.427 642 K N 1.037 121.503 120.400 0.109 0.000 2.581 642 K HA 0.358 4.678 4.320 0.000 0.000 0.249 642 K C -0.921 175.800 176.600 0.202 0.000 0.966 642 K CA -0.638 55.728 56.287 0.131 0.000 0.811 642 K CB 1.141 33.714 32.500 0.122 0.000 1.223 642 K HN 0.139 nan 8.250 nan 0.000 0.438 643 L N 5.091 126.404 121.223 0.150 0.000 2.371 643 L HA 0.431 4.771 4.340 0.000 0.000 0.272 643 L C 0.286 177.245 176.870 0.147 0.000 1.124 643 L CA -0.726 54.200 54.840 0.143 0.000 0.816 643 L CB 0.592 42.679 42.059 0.047 0.000 1.129 643 L HN 0.531 nan 8.230 nan 0.000 0.448 644 L N 0.000 121.305 121.223 0.137 0.000 2.949 644 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