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 2ux0_1_C DATA FIRST_RESID 385 DATA SEQUENCE SMTEDEDLKV RKQEIIKITE QLIEAINNGD FEAYTKICDP GLTSFEPEAL DATA SEQUENCE GNLVEGMDFH KFYFENLLSK NSKPIHTTIL NPHVHVIGED AACIAYIRLT DATA SEQUENCE QYIDGQGRPR TSQSEETRVW HRRDGKWLNV HYHCSGA 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 385 S HA 0.000 nan 4.470 nan 0.000 0.327 385 S C 0.000 174.603 174.600 0.004 0.000 1.055 385 S CA 0.000 58.204 58.200 0.006 0.000 1.107 385 S CB 0.000 63.204 63.200 0.007 0.000 0.593 386 M N 1.357 120.958 119.600 0.003 0.000 2.099 386 M HA 0.062 4.542 4.480 0.000 0.000 0.262 386 M C 2.502 178.802 176.300 0.001 0.000 1.067 386 M CA 3.034 58.334 55.300 0.001 0.000 1.124 386 M CB -2.541 30.059 32.600 0.001 0.000 1.353 386 M HN 1.384 nan 8.290 nan 0.000 0.410 387 T N -1.417 113.139 114.554 0.003 0.000 2.833 387 T HA -0.172 4.178 4.350 0.000 0.000 0.269 387 T C 1.688 176.391 174.700 0.005 0.000 1.054 387 T CA 1.631 63.733 62.100 0.004 0.000 1.135 387 T CB -0.613 68.258 68.868 0.005 0.000 0.869 387 T HN 0.810 nan 8.240 nan 0.000 0.466 388 E N 1.261 121.465 120.200 0.007 0.000 2.046 388 E HA -0.178 4.172 4.350 0.000 0.000 0.190 388 E C 1.654 178.259 176.600 0.007 0.000 0.982 388 E CA 1.212 57.618 56.400 0.010 0.000 0.800 388 E CB -0.118 29.590 29.700 0.012 0.000 0.756 388 E HN 0.378 nan 8.360 nan 0.000 0.449 389 D N 0.858 121.260 120.400 0.003 0.000 2.123 389 D HA -0.185 4.455 4.640 0.000 0.000 0.196 389 D C 1.870 178.166 176.300 -0.007 0.000 0.992 389 D CA 0.871 54.870 54.000 -0.002 0.000 0.833 389 D CB -0.228 40.569 40.800 -0.004 0.000 0.954 389 D HN 0.199 nan 8.370 nan 0.000 0.455 390 E N 0.579 120.776 120.200 -0.005 0.000 2.106 390 E HA -0.145 4.205 4.350 0.000 0.000 0.192 390 E C 1.601 178.197 176.600 -0.006 0.000 0.984 390 E CA 0.719 57.115 56.400 -0.008 0.000 0.806 390 E CB -0.148 29.548 29.700 -0.006 0.000 0.750 390 E HN 0.241 nan 8.360 nan 0.000 0.458 391 D N -0.049 120.351 120.400 0.001 0.000 2.123 391 D HA -0.170 4.471 4.640 0.000 0.000 0.196 391 D C 1.875 178.178 176.300 0.006 0.000 0.992 391 D CA 0.644 54.648 54.000 0.007 0.000 0.833 391 D CB -0.042 40.767 40.800 0.015 0.000 0.954 391 D HN 0.053 nan 8.370 nan 0.000 0.455 392 L N 1.064 122.288 121.223 0.002 0.000 2.056 392 L HA -0.108 4.232 4.340 0.000 0.000 0.207 392 L C 1.974 178.829 176.870 -0.026 0.000 1.078 392 L CA 1.767 56.605 54.840 -0.003 0.000 0.749 392 L CB -0.681 41.377 42.059 -0.001 0.000 0.901 392 L HN -0.074 nan 8.230 nan 0.000 0.433 393 K N -0.841 119.540 120.400 -0.031 0.000 2.044 393 K HA -0.175 4.145 4.320 0.000 0.000 0.210 393 K C 1.906 178.476 176.600 -0.050 0.000 1.049 393 K CA 2.151 58.410 56.287 -0.046 0.000 0.927 393 K CB -0.218 32.259 32.500 -0.038 0.000 0.713 393 K HN 0.285 nan 8.250 nan 0.000 0.443 394 V N 1.192 121.085 119.914 -0.034 0.000 2.295 394 V HA -0.242 3.878 4.120 0.000 0.000 0.246 394 V C 2.608 178.675 176.094 -0.045 0.000 1.049 394 V CA 2.195 64.475 62.300 -0.033 0.000 1.024 394 V CB -0.573 31.243 31.823 -0.013 0.000 0.648 394 V HN 0.394 nan 8.190 nan 0.000 0.447 395 R N 0.612 121.094 120.500 -0.031 0.000 2.081 395 R HA -0.136 4.204 4.340 0.000 0.000 0.235 395 R C 2.249 178.470 176.300 -0.131 0.000 1.131 395 R CA 1.670 57.744 56.100 -0.043 0.000 0.960 395 R CB -0.406 29.901 30.300 0.011 0.000 0.856 395 R HN 0.448 nan 8.270 nan 0.000 0.436 396 K N -0.139 120.193 120.400 -0.114 0.000 2.032 396 K HA -0.194 4.126 4.320 0.000 0.000 0.209 396 K C 2.134 178.627 176.600 -0.179 0.000 1.048 396 K CA 1.498 57.696 56.287 -0.149 0.000 0.927 396 K CB -0.149 32.277 32.500 -0.123 0.000 0.712 396 K HN 0.241 nan 8.250 nan 0.000 0.441 397 Q N 0.983 120.698 119.800 -0.143 0.000 2.167 397 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 397 Q C 1.831 177.719 176.000 -0.186 0.000 0.970 397 Q CA 1.312 57.029 55.803 -0.144 0.000 0.855 397 Q CB 0.078 28.756 28.738 -0.100 0.000 0.911 397 Q HN 0.362 nan 8.270 nan 0.000 0.438 398 E N -0.242 119.839 120.200 -0.197 0.000 2.085 398 E HA -0.178 4.172 4.350 0.000 0.000 0.194 398 E C 1.818 178.143 176.600 -0.460 0.000 0.994 398 E CA 0.977 57.227 56.400 -0.250 0.000 0.801 398 E CB 0.103 29.691 29.700 -0.187 0.000 0.743 398 E HN 0.243 nan 8.360 nan 0.000 0.453 399 I N 0.724 120.958 120.570 -0.561 0.000 2.439 399 I HA -0.189 3.981 4.170 0.000 0.000 0.251 399 I C 2.204 177.984 176.117 -0.563 0.000 1.139 399 I CA 0.983 61.815 61.300 -0.780 0.000 1.438 399 I CB -0.739 36.857 38.000 -0.672 0.000 1.085 399 I HN 0.241 nan 8.210 nan 0.000 0.427 400 I N 0.446 120.802 120.570 -0.355 0.000 2.202 400 I HA -0.287 3.883 4.170 0.000 0.000 0.242 400 I C 2.794 178.758 176.117 -0.255 0.000 1.091 400 I CA 1.004 62.145 61.300 -0.265 0.000 1.368 400 I CB -0.565 37.321 38.000 -0.190 0.000 1.058 400 I HN 0.082 nan 8.210 nan 0.000 0.410 401 K N 1.115 121.373 120.400 -0.236 0.000 2.044 401 K HA -0.202 4.118 4.320 0.000 0.000 0.210 401 K C 1.989 178.468 176.600 -0.202 0.000 1.049 401 K CA 1.719 57.897 56.287 -0.182 0.000 0.927 401 K CB -0.751 31.662 32.500 -0.145 0.000 0.713 401 K HN 0.448 nan 8.250 nan 0.000 0.443 402 I N 0.159 120.535 120.570 -0.323 0.000 2.353 402 I HA -0.187 3.983 4.170 0.000 0.000 0.248 402 I C 2.114 178.092 176.117 -0.232 0.000 1.119 402 I CA 1.820 62.925 61.300 -0.325 0.000 1.417 402 I CB -0.150 37.533 38.000 -0.528 0.000 1.078 402 I HN 0.346 nan 8.210 nan 0.000 0.421 403 T N 0.432 114.815 114.554 -0.286 0.000 2.720 403 T HA -0.215 4.135 4.350 0.000 0.000 0.268 403 T C 1.685 176.367 174.700 -0.030 0.000 1.037 403 T CA 1.794 63.903 62.100 0.014 0.000 1.144 403 T CB -0.299 68.539 68.868 -0.051 0.000 0.864 403 T HN 0.469 nan 8.240 nan 0.000 0.444 404 E N 0.904 121.037 120.200 -0.112 0.000 2.110 404 E HA -0.155 4.195 4.350 0.000 0.000 0.193 404 E C 2.527 179.116 176.600 -0.019 0.000 0.988 404 E CA 0.946 57.297 56.400 -0.082 0.000 0.804 404 E CB -0.113 29.529 29.700 -0.097 0.000 0.745 404 E HN 0.584 nan 8.360 nan 0.000 0.458 405 Q N 0.213 120.007 119.800 -0.010 0.000 2.079 405 Q HA -0.155 4.185 4.340 0.000 0.000 0.200 405 Q C 2.286 178.338 176.000 0.086 0.000 0.974 405 Q CA 0.733 56.554 55.803 0.030 0.000 0.840 405 Q CB -0.095 28.655 28.738 0.019 0.000 0.898 405 Q HN 0.174 nan 8.270 nan 0.000 0.430 406 L N 0.954 122.254 121.223 0.128 0.000 2.042 406 L HA -0.174 4.166 4.340 0.000 0.000 0.210 406 L C 1.937 178.916 176.870 0.182 0.000 1.076 406 L CA 1.641 56.604 54.840 0.204 0.000 0.749 406 L CB -0.364 41.864 42.059 0.282 0.000 0.893 406 L HN 0.209 nan 8.230 nan 0.000 0.432 407 I N -0.800 119.840 120.570 0.116 0.000 2.315 407 I HA -0.270 3.900 4.170 0.000 0.000 0.248 407 I C 2.327 178.484 176.117 0.066 0.000 1.117 407 I CA 1.194 62.542 61.300 0.080 0.000 1.404 407 I CB -0.354 37.672 38.000 0.042 0.000 1.071 407 I HN 0.349 nan 8.210 nan 0.000 0.419 408 E N 1.118 121.356 120.200 0.064 0.000 2.077 408 E HA -0.221 4.129 4.350 0.000 0.000 0.193 408 E C 2.377 179.032 176.600 0.091 0.000 0.989 408 E CA 1.371 57.808 56.400 0.062 0.000 0.800 408 E CB -0.215 29.517 29.700 0.054 0.000 0.746 408 E HN 0.513 nan 8.360 nan 0.000 0.452 409 A N 1.121 124.022 122.820 0.136 0.000 1.902 409 A HA -0.189 4.131 4.320 0.000 0.000 0.217 409 A C 2.179 179.912 177.584 0.249 0.000 1.181 409 A CA 1.164 53.322 52.037 0.202 0.000 0.623 409 A CB -0.596 18.556 19.000 0.253 0.000 0.818 409 A HN 0.145 nan 8.150 nan 0.000 0.443 410 I N -0.250 120.433 120.570 0.187 0.000 2.142 410 I HA -0.262 3.909 4.170 0.000 0.000 0.240 410 I C 2.192 178.249 176.117 -0.100 0.000 1.078 410 I CA 1.489 62.801 61.300 0.019 0.000 1.343 410 I CB -0.530 37.441 38.000 -0.049 0.000 1.046 410 I HN 0.278 nan 8.210 nan 0.000 0.405 411 N N 1.167 119.849 118.700 -0.031 0.000 2.104 411 N HA -0.167 4.573 4.740 0.000 0.000 0.190 411 N C 1.434 176.930 175.510 -0.023 0.000 1.024 411 N CA 1.242 54.270 53.050 -0.038 0.000 0.853 411 N CB -0.435 38.054 38.487 0.003 0.000 1.008 411 N HN 0.296 nan 8.380 nan 0.000 0.424 412 N N -0.194 118.522 118.700 0.027 0.000 2.494 412 N HA 0.048 4.788 4.740 0.000 0.000 0.182 412 N C 0.760 176.309 175.510 0.065 0.000 1.076 412 N CA 0.890 53.969 53.050 0.048 0.000 0.908 412 N CB -0.044 38.488 38.487 0.074 0.000 0.967 412 N HN 0.324 nan 8.380 nan 0.000 0.449 413 G N 1.187 110.026 108.800 0.064 0.000 2.198 413 G HA2 -0.256 3.704 3.960 0.000 0.000 0.257 413 G HA3 -0.256 3.704 3.960 0.000 0.000 0.257 413 G C -0.467 174.693 174.900 0.433 0.000 1.042 413 G CA 0.163 45.349 45.100 0.144 0.000 0.791 413 G HN 0.348 nan 8.290 nan 0.000 0.502 414 D N -0.578 120.070 120.400 0.413 0.000 2.422 414 D HA 0.392 5.032 4.640 0.000 0.000 0.227 414 D C 1.024 177.504 176.300 0.300 0.000 1.190 414 D CA -0.929 53.254 54.000 0.306 0.000 0.905 414 D CB -0.104 40.811 40.800 0.191 0.000 1.034 414 D HN 0.036 nan 8.370 nan 0.000 0.507 415 F N 3.063 123.008 119.950 -0.008 0.000 2.367 415 F HA -0.007 4.520 4.527 0.000 0.000 0.298 415 F C 1.673 177.397 175.800 -0.128 0.000 1.094 415 F CA 0.919 58.683 58.000 -0.393 0.000 1.409 415 F CB 0.393 39.127 39.000 -0.443 0.000 1.064 415 F HN 0.301 nan 8.300 nan 0.000 0.528 416 E N 0.317 120.474 120.200 -0.072 0.000 2.072 416 E HA -0.068 4.282 4.350 0.000 0.000 0.190 416 E C 2.386 178.914 176.600 -0.120 0.000 0.982 416 E CA 1.284 57.607 56.400 -0.129 0.000 0.803 416 E CB -0.675 29.013 29.700 -0.021 0.000 0.755 416 E HN 0.363 nan 8.360 nan 0.000 0.453 417 A N 0.163 122.969 122.820 -0.024 0.000 1.902 417 A HA -0.233 4.087 4.320 0.000 0.000 0.217 417 A C 2.139 179.723 177.584 -0.000 0.000 1.181 417 A CA 1.588 53.633 52.037 0.013 0.000 0.623 417 A CB -0.927 18.119 19.000 0.078 0.000 0.818 417 A HN 0.396 nan 8.150 nan 0.000 0.443 418 Y N 1.909 122.114 120.300 -0.159 0.000 2.128 418 Y HA -0.253 4.298 4.550 0.000 0.000 0.284 418 Y C 2.932 178.661 175.900 -0.284 0.000 1.154 418 Y CA 2.584 60.569 58.100 -0.191 0.000 1.149 418 Y CB -0.770 37.515 38.460 -0.292 0.000 0.976 418 Y HN 0.460 nan 8.280 nan 0.000 0.505 419 T N -3.067 111.193 114.554 -0.489 0.000 2.915 419 T HA -0.126 4.224 4.350 0.000 0.000 0.269 419 T C 1.932 176.457 174.700 -0.292 0.000 1.071 419 T CA 1.408 63.208 62.100 -0.500 0.000 1.132 419 T CB -0.450 68.066 68.868 -0.587 0.000 0.878 419 T HN 0.105 nan 8.240 nan 0.000 0.479 420 K N 0.744 121.021 120.400 -0.205 0.000 2.217 420 K HA 0.303 4.623 4.320 0.000 0.000 0.202 420 K C 2.164 178.719 176.600 -0.074 0.000 1.051 420 K CA 0.786 57.006 56.287 -0.111 0.000 0.952 420 K CB -0.568 31.892 32.500 -0.066 0.000 0.736 420 K HN 0.682 nan 8.250 nan 0.000 0.453 421 I N -0.589 119.927 120.570 -0.090 0.000 3.427 421 I HA 0.069 4.239 4.170 0.000 0.000 0.288 421 I C 0.548 176.633 176.117 -0.053 0.000 1.249 421 I CA -0.003 61.302 61.300 0.009 0.000 1.421 421 I CB 0.191 38.243 38.000 0.086 0.000 1.086 421 I HN 0.155 nan 8.210 nan 0.000 0.448 422 C N 1.586 120.735 119.300 -0.251 0.000 2.358 422 C HA 0.246 4.706 4.460 0.000 0.000 0.342 422 C C 0.647 175.541 174.990 -0.161 0.000 1.234 422 C CA -0.971 57.876 59.018 -0.286 0.000 1.969 422 C CB 1.091 28.515 27.740 -0.528 0.000 2.346 422 C HN 0.335 nan 8.230 nan 0.000 0.525 423 D N 2.716 123.058 120.400 -0.096 0.000 2.424 423 D HA 0.053 4.693 4.640 0.000 0.000 0.244 423 D C -1.495 174.776 176.300 -0.047 0.000 1.134 423 D CA -0.722 53.252 54.000 -0.044 0.000 0.881 423 D CB 1.350 42.153 40.800 0.005 0.000 1.191 423 D HN 0.279 nan 8.370 nan 0.000 0.445 424 P HA 0.002 nan 4.420 nan 0.000 0.222 424 P C 0.908 178.211 177.300 0.005 0.000 1.147 424 P CA 0.661 63.751 63.100 -0.017 0.000 0.790 424 P CB 0.195 31.887 31.700 -0.013 0.000 0.780 425 G N -0.691 108.114 108.800 0.007 0.000 3.314 425 G HA2 0.087 4.047 3.960 0.000 0.000 0.238 425 G HA3 0.087 4.047 3.960 0.000 0.000 0.238 425 G C 0.164 175.074 174.900 0.016 0.000 1.184 425 G CA -0.259 44.849 45.100 0.013 0.000 0.806 425 G HN 0.198 nan 8.290 nan 0.000 0.536 426 L N 3.127 124.359 121.223 0.016 0.000 2.640 426 L HA 0.252 4.592 4.340 0.000 0.000 0.280 426 L C 0.802 177.694 176.870 0.036 0.000 1.229 426 L CA 0.259 55.115 54.840 0.027 0.000 0.919 426 L CB 0.108 42.184 42.059 0.028 0.000 1.168 426 L HN 0.133 nan 8.230 nan 0.000 0.496 427 T N 1.783 116.367 114.554 0.049 0.000 2.925 427 T HA 0.695 5.045 4.350 0.000 0.000 0.285 427 T C -0.161 174.519 174.700 -0.034 0.000 1.021 427 T CA -0.579 61.524 62.100 0.005 0.000 1.042 427 T CB 1.558 70.423 68.868 -0.005 0.000 1.037 427 T HN 0.748 nan 8.240 nan 0.000 0.481 428 S N 1.065 116.669 115.700 -0.161 0.000 2.575 428 S HA 0.614 5.084 4.470 0.000 0.000 0.278 428 S C -1.581 172.815 174.600 -0.340 0.000 1.139 428 S CA -0.903 57.185 58.200 -0.187 0.000 0.954 428 S CB 0.525 63.790 63.200 0.107 0.000 1.054 428 S HN 0.633 nan 8.310 nan 0.000 0.483 429 F N 3.765 123.494 119.950 -0.369 0.000 2.415 429 F HA 0.550 5.077 4.527 0.000 0.000 0.348 429 F C 0.677 176.233 175.800 -0.406 0.000 1.119 429 F CA -0.415 57.317 58.000 -0.447 0.000 1.069 429 F CB 1.280 39.773 39.000 -0.845 0.000 1.124 429 F HN 0.710 nan 8.300 nan 0.000 0.472 430 E N 3.918 124.099 120.200 -0.030 0.000 2.401 430 E HA 0.315 4.665 4.350 0.000 0.000 0.280 430 E C -2.819 173.797 176.600 0.027 0.000 1.039 430 E CA -2.030 54.352 56.400 -0.030 0.000 0.814 430 E CB 1.928 31.660 29.700 0.053 0.000 1.275 430 E HN 0.131 nan 8.360 nan 0.000 0.448 431 P HA -0.194 nan 4.420 nan 0.000 0.216 431 P C 0.784 178.135 177.300 0.085 0.000 1.150 431 P CA 1.181 64.304 63.100 0.039 0.000 0.843 431 P CB 0.219 31.936 31.700 0.027 0.000 0.787 432 E N -1.028 119.265 120.200 0.154 0.000 2.347 432 E HA 0.010 4.360 4.350 0.000 0.000 0.196 432 E C 1.735 178.565 176.600 0.384 0.000 1.008 432 E CA 0.715 57.283 56.400 0.280 0.000 0.852 432 E CB -0.404 29.507 29.700 0.352 0.000 0.783 432 E HN 0.203 nan 8.360 nan 0.000 0.505 433 A N 0.475 123.395 122.820 0.167 0.000 2.251 433 A HA 0.114 4.434 4.320 0.000 0.000 0.209 433 A C 1.101 178.673 177.584 -0.020 0.000 1.187 433 A CA -0.126 51.851 52.037 -0.099 0.000 0.823 433 A CB -0.298 18.471 19.000 -0.385 0.000 0.846 433 A HN 0.304 nan 8.150 nan 0.000 0.486 434 L N -2.205 119.036 121.223 0.030 0.000 3.634 434 L HA -0.301 4.039 4.340 0.000 0.000 0.423 434 L C 1.186 178.049 176.870 -0.012 0.000 1.253 434 L CA 0.303 55.152 54.840 0.016 0.000 0.885 434 L CB -2.335 39.743 42.059 0.031 0.000 1.789 434 L HN 0.931 nan 8.230 nan 0.000 0.904 435 G N -1.715 107.067 108.800 -0.030 0.000 2.176 435 G HA2 -0.253 3.707 3.960 0.000 0.000 0.253 435 G HA3 -0.253 3.707 3.960 0.000 0.000 0.253 435 G C 0.255 175.154 174.900 -0.002 0.000 0.979 435 G CA 0.362 45.421 45.100 -0.067 0.000 0.641 435 G HN 0.497 nan 8.290 nan 0.000 0.530 436 N N -0.169 118.558 118.700 0.044 0.000 2.492 436 N HA 0.562 5.302 4.740 0.000 0.000 0.289 436 N C -0.524 175.073 175.510 0.145 0.000 1.133 436 N CA -0.558 52.541 53.050 0.081 0.000 0.961 436 N CB 1.998 40.467 38.487 -0.029 0.000 1.186 436 N HN 0.192 nan 8.380 nan 0.000 0.493 437 L N 1.999 123.261 121.223 0.066 0.000 2.276 437 L HA 0.326 4.666 4.340 0.000 0.000 0.286 437 L C -0.373 176.352 176.870 -0.241 0.000 1.061 437 L CA -0.481 54.184 54.840 -0.292 0.000 0.807 437 L CB 0.761 42.538 42.059 -0.469 0.000 1.177 437 L HN 0.345 nan 8.230 nan 0.000 0.429 438 V N 1.934 121.666 119.914 -0.304 0.000 2.815 438 V HA 0.604 4.724 4.120 0.000 0.000 0.314 438 V C -0.359 175.627 176.094 -0.179 0.000 1.064 438 V CA -0.882 61.249 62.300 -0.282 0.000 0.952 438 V CB 1.777 33.265 31.823 -0.558 0.000 1.020 438 V HN 0.778 nan 8.190 nan 0.000 0.439 439 E N 2.583 122.727 120.200 -0.093 0.000 2.081 439 E HA 0.197 4.547 4.350 0.000 0.000 0.270 439 E C 1.222 177.825 176.600 0.005 0.000 1.180 439 E CA 0.274 56.657 56.400 -0.028 0.000 0.926 439 E CB 0.900 30.604 29.700 0.006 0.000 1.035 439 E HN 0.993 nan 8.360 nan 0.000 0.418 440 G N 3.839 112.638 108.800 -0.001 0.000 2.485 440 G HA2 -0.267 3.693 3.960 0.000 0.000 0.221 440 G HA3 -0.267 3.693 3.960 0.000 0.000 0.221 440 G C 1.225 176.206 174.900 0.135 0.000 1.115 440 G CA 0.482 45.557 45.100 -0.041 0.000 0.751 440 G HN 0.325 nan 8.290 nan 0.000 0.567 441 M N 0.437 120.166 119.600 0.215 0.000 2.200 441 M HA 0.053 4.533 4.480 0.000 0.000 0.265 441 M C 1.961 178.458 176.300 0.328 0.000 1.066 441 M CA 1.008 56.507 55.300 0.330 0.000 1.127 441 M CB -0.926 31.800 32.600 0.210 0.000 1.379 441 M HN 0.189 nan 8.290 nan 0.000 0.420 442 D N -0.316 120.211 120.400 0.213 0.000 2.123 442 D HA -0.128 4.512 4.640 0.000 0.000 0.200 442 D C 1.885 178.296 176.300 0.185 0.000 0.976 442 D CA 0.883 54.989 54.000 0.176 0.000 0.831 442 D CB -0.060 40.818 40.800 0.130 0.000 0.974 442 D HN 0.248 nan 8.370 nan 0.000 0.469 443 F N -0.074 119.888 119.950 0.021 0.000 2.234 443 F HA -0.056 4.471 4.527 -0.000 0.000 0.299 443 F C 1.940 177.839 175.800 0.165 0.000 1.087 443 F CA 1.508 59.513 58.000 0.008 0.000 1.340 443 F CB -0.031 38.917 39.000 -0.086 0.000 1.031 443 F HN 0.128 nan 8.300 nan 0.000 0.500 444 H N -1.182 118.127 119.070 0.398 0.000 2.535 444 H HA -0.013 4.543 4.556 0.000 0.000 0.273 444 H C 2.083 177.590 175.328 0.299 0.000 0.983 444 H CA 0.352 56.672 56.048 0.454 0.000 1.238 444 H CB 0.070 30.169 29.762 0.562 0.000 1.412 444 H HN 0.157 nan 8.280 nan 0.000 0.562 445 K N 0.642 121.145 120.400 0.173 0.000 2.113 445 K HA -0.214 4.106 4.320 0.000 0.000 0.208 445 K C 1.637 178.164 176.600 -0.122 0.000 1.047 445 K CA 1.333 57.495 56.287 -0.209 0.000 0.928 445 K CB -0.142 32.237 32.500 -0.202 0.000 0.716 445 K HN 0.202 nan 8.250 nan 0.000 0.446 446 F N 0.191 119.968 119.950 -0.288 0.000 2.171 446 F HA -0.212 4.315 4.527 -0.000 0.000 0.300 446 F C 1.473 177.021 175.800 -0.421 0.000 1.090 446 F CA 1.511 59.248 58.000 -0.438 0.000 1.293 446 F CB -0.141 38.428 39.000 -0.718 0.000 1.013 446 F HN 0.076 nan 8.300 nan 0.000 0.486 447 Y N -1.992 118.327 120.300 0.031 0.000 2.395 447 Y HA -0.123 4.427 4.550 -0.000 0.000 0.293 447 Y C 2.012 177.751 175.900 -0.268 0.000 1.123 447 Y CA 0.830 58.860 58.100 -0.117 0.000 1.227 447 Y CB -0.600 37.796 38.460 -0.106 0.000 1.012 447 Y HN 0.006 nan 8.280 nan 0.000 0.552 448 F N 0.334 120.208 119.950 -0.127 0.000 2.149 448 F HA -0.094 4.433 4.527 0.000 0.000 0.294 448 F C 2.120 177.785 175.800 -0.225 0.000 1.095 448 F CA 1.266 59.161 58.000 -0.175 0.000 1.276 448 F CB -0.438 38.406 39.000 -0.260 0.000 1.023 448 F HN -0.025 nan 8.300 nan 0.000 0.480 449 E N -0.175 119.939 120.200 -0.144 0.000 2.153 449 E HA -0.157 4.193 4.350 0.000 0.000 0.194 449 E C 0.935 177.373 176.600 -0.271 0.000 0.988 449 E CA 1.191 57.459 56.400 -0.220 0.000 0.811 449 E CB -0.102 29.424 29.700 -0.290 0.000 0.746 449 E HN 0.354 nan 8.360 nan 0.000 0.466 450 N N -0.657 117.813 118.700 -0.383 0.000 2.200 450 N HA 0.123 4.863 4.740 0.000 0.000 0.224 450 N C 0.548 175.915 175.510 -0.238 0.000 1.179 450 N CA 0.194 53.007 53.050 -0.395 0.000 0.877 450 N CB 1.606 39.639 38.487 -0.757 0.000 1.072 450 N HN 0.083 nan 8.380 nan 0.000 0.519 451 L N -1.192 119.924 121.223 -0.178 0.000 1.719 451 L HA 0.285 4.625 4.340 0.000 0.000 0.119 451 L C 1.027 177.818 176.870 -0.132 0.000 1.421 451 L CA 0.353 55.120 54.840 -0.122 0.000 1.093 451 L CB -0.483 41.534 42.059 -0.070 0.000 2.237 451 L HN -0.171 nan 8.230 nan 0.000 0.465 452 L N 0.844 121.949 121.223 -0.197 0.000 2.046 452 L HA -0.107 4.233 4.340 0.000 0.000 0.208 452 L C 2.477 179.267 176.870 -0.132 0.000 1.077 452 L CA 1.826 56.524 54.840 -0.237 0.000 0.747 452 L CB -0.673 41.078 42.059 -0.513 0.000 0.896 452 L HN 0.563 nan 8.230 nan 0.000 0.432 453 S N -0.291 115.359 115.700 -0.083 0.000 2.371 453 S HA -0.145 4.325 4.470 0.000 0.000 0.224 453 S C 2.352 176.937 174.600 -0.024 0.000 1.029 453 S CA 1.098 59.291 58.200 -0.011 0.000 0.978 453 S CB -0.574 62.647 63.200 0.035 0.000 0.833 453 S HN 0.388 nan 8.310 nan 0.000 0.466 454 K N 2.463 122.835 120.400 -0.047 0.000 2.211 454 K HA -0.018 4.302 4.320 0.000 0.000 0.204 454 K C 0.994 177.575 176.600 -0.033 0.000 1.047 454 K CA 1.352 57.613 56.287 -0.042 0.000 0.935 454 K CB -1.350 31.115 32.500 -0.059 0.000 0.728 454 K HN 0.681 nan 8.250 nan 0.000 0.452 455 N N 0.427 119.103 118.700 -0.040 0.000 2.438 455 N HA 0.102 4.842 4.740 0.000 0.000 0.267 455 N C 0.688 176.189 175.510 -0.014 0.000 1.222 455 N CA 0.635 53.666 53.050 -0.031 0.000 0.930 455 N CB 0.862 39.320 38.487 -0.048 0.000 1.083 455 N HN 0.384 nan 8.380 nan 0.000 0.476 456 S N 2.390 118.086 115.700 -0.006 0.000 2.535 456 S HA 0.002 4.472 4.470 0.000 0.000 0.214 456 S C 0.760 175.366 174.600 0.010 0.000 0.980 456 S CA -0.063 58.139 58.200 0.003 0.000 0.907 456 S CB 0.272 63.473 63.200 0.003 0.000 0.790 456 S HN 0.456 nan 8.310 nan 0.000 0.510 457 K N 2.847 123.254 120.400 0.012 0.000 2.218 457 K HA 0.497 4.817 4.320 0.000 0.000 0.276 457 K C -2.839 173.784 176.600 0.038 0.000 1.022 457 K CA -1.568 54.735 56.287 0.027 0.000 0.946 457 K CB 1.121 33.641 32.500 0.035 0.000 1.000 457 K HN 0.318 nan 8.250 nan 0.000 0.468 458 P HA 0.402 nan 4.420 nan 0.000 0.275 458 P C -0.482 176.871 177.300 0.087 0.000 1.228 458 P CA -0.419 62.714 63.100 0.055 0.000 0.786 458 P CB 0.305 32.031 31.700 0.043 0.000 0.927 459 I N -0.986 119.643 120.570 0.098 0.000 2.644 459 I HA 0.519 4.689 4.170 0.000 0.000 0.291 459 I C -1.722 174.496 176.117 0.168 0.000 1.180 459 I CA -0.926 60.454 61.300 0.133 0.000 1.040 459 I CB 2.431 40.493 38.000 0.103 0.000 1.255 459 I HN 0.227 nan 8.210 nan 0.000 0.422 460 H N 4.252 123.356 119.070 0.057 0.000 2.511 460 H HA 0.590 5.146 4.556 0.000 0.000 0.328 460 H C -1.080 174.280 175.328 0.054 0.000 1.044 460 H CA 0.047 56.121 56.048 0.043 0.000 1.212 460 H CB 1.695 31.475 29.762 0.030 0.000 1.428 460 H HN 0.742 nan 8.280 nan 0.000 0.483 461 T N 4.689 119.081 114.554 -0.270 0.000 2.837 461 T HA 0.372 4.722 4.350 0.000 0.000 0.285 461 T C -0.359 174.108 174.700 -0.388 0.000 0.984 461 T CA -0.492 61.477 62.100 -0.220 0.000 1.049 461 T CB 0.816 69.634 68.868 -0.083 0.000 0.947 461 T HN 0.625 nan 8.240 nan 0.000 0.472 462 T N 3.364 117.793 114.554 -0.208 0.000 2.812 462 T HA 0.542 4.892 4.350 0.000 0.000 0.282 462 T C -0.400 174.286 174.700 -0.023 0.000 0.990 462 T CA -0.501 61.515 62.100 -0.141 0.000 0.960 462 T CB 0.702 69.521 68.868 -0.082 0.000 0.948 462 T HN 0.304 nan 8.240 nan 0.000 0.438 463 I N 3.668 124.230 120.570 -0.013 0.000 2.312 463 I HA 0.377 4.547 4.170 0.000 0.000 0.290 463 I C -0.383 175.766 176.117 0.052 0.000 1.008 463 I CA -0.279 61.049 61.300 0.046 0.000 1.226 463 I CB 0.912 38.881 38.000 -0.052 0.000 1.371 463 I HN 0.393 nan 8.210 nan 0.000 0.468 464 L N 6.820 128.102 121.223 0.099 0.000 2.307 464 L HA 0.477 4.817 4.340 0.000 0.000 0.284 464 L C 0.009 176.935 176.870 0.093 0.000 1.023 464 L CA -0.854 54.030 54.840 0.074 0.000 0.810 464 L CB 0.999 43.096 42.059 0.063 0.000 1.231 464 L HN 0.647 nan 8.230 nan 0.000 0.423 465 N N 1.218 119.956 118.700 0.064 0.000 2.714 465 N HA -0.118 4.622 4.740 0.000 0.000 0.253 465 N C -2.319 173.253 175.510 0.103 0.000 1.024 465 N CA 0.176 53.267 53.050 0.068 0.000 0.726 465 N CB -1.345 37.183 38.487 0.068 0.000 0.908 465 N HN 0.445 nan 8.380 nan 0.000 0.542 466 P HA 0.097 nan 4.420 nan 0.000 0.272 466 P C -0.267 177.092 177.300 0.098 0.000 1.223 466 P CA 0.626 63.799 63.100 0.121 0.000 0.784 466 P CB 0.895 32.615 31.700 0.033 0.000 0.923 467 H N 0.894 119.977 119.070 0.022 0.000 2.782 467 H HA 0.388 4.944 4.556 -0.000 0.000 0.347 467 H C -1.543 173.728 175.328 -0.095 0.000 1.038 467 H CA -0.585 55.423 56.048 -0.067 0.000 1.255 467 H CB 1.710 31.423 29.762 -0.082 0.000 1.623 467 H HN 0.018 nan 8.280 nan 0.000 0.525 468 V N 6.076 125.949 119.914 -0.068 0.000 2.417 468 V HA 0.236 4.356 4.120 0.000 0.000 0.291 468 V C -0.042 176.006 176.094 -0.077 0.000 1.024 468 V CA -0.804 61.478 62.300 -0.029 0.000 0.861 468 V CB 1.522 33.295 31.823 -0.084 0.000 0.985 468 V HN 0.710 nan 8.190 nan 0.000 0.436 469 H N 3.203 122.381 119.070 0.179 0.000 2.556 469 H HA 0.415 4.971 4.556 0.000 0.000 0.310 469 H C -0.618 174.768 175.328 0.097 0.000 1.057 469 H CA -0.394 55.742 56.048 0.146 0.000 1.264 469 H CB 2.006 31.852 29.762 0.140 0.000 1.404 469 H HN 0.409 nan 8.280 nan 0.000 0.462 470 V N 6.316 126.333 119.914 0.171 0.000 2.408 470 V HA 0.115 4.235 4.120 0.000 0.000 0.267 470 V C 1.090 177.276 176.094 0.154 0.000 1.047 470 V CA -0.181 62.198 62.300 0.131 0.000 0.937 470 V CB 0.461 32.334 31.823 0.083 0.000 0.999 470 V HN 0.632 nan 8.190 nan 0.000 0.472 471 I N 4.950 125.620 120.570 0.168 0.000 3.137 471 I HA 0.587 4.757 4.170 0.000 0.000 0.343 471 I C 0.949 177.149 176.117 0.139 0.000 1.394 471 I CA -0.032 61.353 61.300 0.142 0.000 0.952 471 I CB 0.052 38.134 38.000 0.136 0.000 1.921 471 I HN 0.892 nan 8.210 nan 0.000 0.530 472 G N 1.081 109.960 108.800 0.133 0.000 2.655 472 G HA2 -0.170 3.790 3.960 0.000 0.000 0.680 472 G HA3 -0.170 3.790 3.960 0.000 0.000 0.680 472 G C 0.441 175.441 174.900 0.167 0.000 1.302 472 G CA -0.623 44.552 45.100 0.125 0.000 0.872 472 G HN 0.296 nan 8.290 nan 0.000 0.540 473 E N -0.180 120.100 120.200 0.133 0.000 2.130 473 E HA -0.134 4.216 4.350 0.000 0.000 0.196 473 E C 1.220 177.930 176.600 0.182 0.000 0.998 473 E CA 1.855 58.336 56.400 0.135 0.000 0.806 473 E CB 0.009 29.753 29.700 0.072 0.000 0.738 473 E HN 0.518 nan 8.360 nan 0.000 0.459 474 D N -1.448 119.059 120.400 0.179 0.000 2.469 474 D HA 0.246 4.886 4.640 0.000 0.000 0.215 474 D C -0.274 176.261 176.300 0.390 0.000 1.154 474 D CA 0.069 54.140 54.000 0.118 0.000 0.832 474 D CB 1.004 41.854 40.800 0.084 0.000 1.008 474 D HN -0.019 nan 8.370 nan 0.000 0.506 475 A N 0.391 123.508 122.820 0.496 0.000 2.449 475 A HA 0.853 5.173 4.320 0.000 0.000 0.302 475 A C -0.994 176.847 177.584 0.430 0.000 1.048 475 A CA -0.442 51.896 52.037 0.502 0.000 0.708 475 A CB 2.063 21.215 19.000 0.254 0.000 1.274 475 A HN 0.075 nan 8.150 nan 0.000 0.410 476 A N -0.212 122.841 122.820 0.387 0.000 2.588 476 A HA 0.847 5.167 4.320 0.000 0.000 0.290 476 A C -1.013 176.761 177.584 0.317 0.000 1.136 476 A CA -0.015 52.156 52.037 0.222 0.000 0.681 476 A CB 0.971 19.926 19.000 -0.074 0.000 1.282 476 A HN 2.515 nan 8.150 nan 0.000 0.421 477 C N 0.672 120.152 119.300 0.300 0.000 2.752 477 C HA 0.750 5.210 4.460 0.000 0.000 0.360 477 C C -1.491 173.706 174.990 0.346 0.000 1.081 477 C CA -0.368 58.864 59.018 0.357 0.000 1.272 477 C CB -0.258 27.664 27.740 0.303 0.000 1.754 477 C HN 1.038 nan 8.230 nan 0.000 0.483 478 I N 5.482 126.292 120.570 0.400 0.000 2.465 478 I HA 0.762 4.932 4.170 0.000 0.000 0.291 478 I C -0.007 176.345 176.117 0.391 0.000 1.014 478 I CA -0.081 61.436 61.300 0.362 0.000 1.093 478 I CB 1.719 39.938 38.000 0.366 0.000 1.267 478 I HN 0.994 nan 8.210 nan 0.000 0.431 479 A N 7.201 130.216 122.820 0.326 0.000 2.331 479 A HA 0.797 5.117 4.320 0.000 0.000 0.320 479 A C -1.528 176.240 177.584 0.307 0.000 1.138 479 A CA -0.332 51.845 52.037 0.234 0.000 0.790 479 A CB 0.829 19.908 19.000 0.131 0.000 1.206 479 A HN 0.767 nan 8.150 nan 0.000 0.470 480 Y N -0.372 119.987 120.300 0.099 0.000 2.638 480 Y HA 0.765 5.315 4.550 -0.000 0.000 0.335 480 Y C -1.178 174.761 175.900 0.065 0.000 1.155 480 Y CA -1.452 56.694 58.100 0.078 0.000 1.046 480 Y CB 1.037 39.544 38.460 0.079 0.000 1.303 480 Y HN 0.471 nan 8.280 nan 0.000 0.460 481 I N 2.781 123.448 120.570 0.162 0.000 2.359 481 I HA 0.468 4.638 4.170 0.000 0.000 0.294 481 I C -0.355 175.870 176.117 0.180 0.000 0.987 481 I CA -0.758 60.590 61.300 0.080 0.000 1.225 481 I CB 1.737 39.774 38.000 0.060 0.000 1.366 481 I HN 0.640 nan 8.210 nan 0.000 0.466 482 R N 7.057 127.634 120.500 0.128 0.000 2.288 482 R HA 0.534 4.874 4.340 0.000 0.000 0.326 482 R C -1.469 174.885 176.300 0.089 0.000 0.959 482 R CA -0.543 55.654 56.100 0.161 0.000 0.834 482 R CB 0.868 31.289 30.300 0.202 0.000 1.157 482 R HN 0.615 nan 8.270 nan 0.000 0.470 483 L N 4.109 125.373 121.223 0.068 0.000 2.289 483 L HA 0.422 4.762 4.340 0.000 0.000 0.285 483 L C -0.396 176.503 176.870 0.048 0.000 1.049 483 L CA -0.506 54.366 54.840 0.053 0.000 0.804 483 L CB 2.011 44.092 42.059 0.037 0.000 1.195 483 L HN 0.712 nan 8.230 nan 0.000 0.428 484 T N 2.601 117.207 114.554 0.087 0.000 2.833 484 T HA 0.355 4.705 4.350 0.000 0.000 0.297 484 T C -0.325 174.480 174.700 0.174 0.000 1.015 484 T CA -0.660 61.513 62.100 0.122 0.000 0.963 484 T CB 1.410 70.369 68.868 0.152 0.000 0.955 484 T HN 0.461 nan 8.240 nan 0.000 0.449 485 Q N 2.501 122.379 119.800 0.130 0.000 2.243 485 Q HA 0.639 4.979 4.340 0.000 0.000 0.252 485 Q C -0.855 175.244 176.000 0.164 0.000 0.909 485 Q CA -0.787 55.063 55.803 0.079 0.000 0.922 485 Q CB 1.239 30.027 28.738 0.083 0.000 1.215 485 Q HN 0.832 nan 8.270 nan 0.000 0.427 486 Y N -1.023 119.298 120.300 0.035 0.000 2.725 486 Y HA 0.635 5.185 4.550 0.000 0.000 0.333 486 Y C -1.678 174.233 175.900 0.018 0.000 1.242 486 Y CA -1.378 56.737 58.100 0.025 0.000 1.059 486 Y CB 1.048 39.517 38.460 0.014 0.000 1.306 486 Y HN 0.408 nan 8.280 nan 0.000 0.454 487 I N 2.791 123.525 120.570 0.273 0.000 2.441 487 I HA 0.272 4.442 4.170 0.000 0.000 0.295 487 I C -0.869 175.410 176.117 0.269 0.000 0.994 487 I CA -0.619 60.768 61.300 0.145 0.000 1.144 487 I CB 1.844 39.891 38.000 0.078 0.000 1.314 487 I HN 0.859 nan 8.210 nan 0.000 0.445 488 D N 3.858 124.362 120.400 0.173 0.000 2.529 488 D HA 0.240 4.880 4.640 0.000 0.000 0.273 488 D C 1.136 177.500 176.300 0.106 0.000 1.197 488 D CA -0.478 53.642 54.000 0.201 0.000 1.070 488 D CB 0.795 41.694 40.800 0.165 0.000 1.134 488 D HN 0.569 nan 8.370 nan 0.000 0.590 489 G N -1.770 107.082 108.800 0.087 0.000 2.402 489 G HA2 -0.119 3.842 3.960 0.000 0.000 0.216 489 G HA3 -0.119 3.842 3.960 0.000 0.000 0.216 489 G C 1.482 176.406 174.900 0.039 0.000 1.162 489 G CA 1.271 46.403 45.100 0.053 0.000 0.777 489 G HN 0.716 nan 8.290 nan 0.000 0.539 490 Q N 0.178 120.001 119.800 0.038 0.000 2.291 490 Q HA 0.469 4.809 4.340 0.000 0.000 0.211 490 Q C 1.799 177.811 176.000 0.021 0.000 0.925 490 Q CA 1.147 56.965 55.803 0.025 0.000 0.949 490 Q CB -0.858 27.893 28.738 0.022 0.000 1.015 490 Q HN 1.593 nan 8.270 nan 0.000 0.477 491 G N -0.597 108.219 108.800 0.027 0.000 2.299 491 G HA2 -0.284 3.676 3.960 0.000 0.000 0.237 491 G HA3 -0.284 3.676 3.960 0.000 0.000 0.237 491 G C 0.746 175.654 174.900 0.013 0.000 1.027 491 G CA 0.351 45.463 45.100 0.020 0.000 0.619 491 G HN 1.241 nan 8.290 nan 0.000 0.513 492 R N 0.898 121.401 120.500 0.006 0.000 2.615 492 R HA 0.625 4.965 4.340 0.000 0.000 0.270 492 R C -2.354 173.918 176.300 -0.046 0.000 1.081 492 R CA -0.821 55.269 56.100 -0.017 0.000 1.154 492 R CB -0.084 30.204 30.300 -0.020 0.000 1.063 492 R HN 0.502 nan 8.270 nan 0.000 0.519 493 P HA 0.527 nan 4.420 nan 0.000 0.292 493 P C -0.945 176.212 177.300 -0.237 0.000 1.283 493 P CA -0.850 62.162 63.100 -0.146 0.000 0.835 493 P CB 1.223 32.868 31.700 -0.092 0.000 1.017 494 R N 0.395 120.608 120.500 -0.479 0.000 2.817 494 R HA 0.715 5.055 4.340 0.000 0.000 0.268 494 R C -0.628 175.325 176.300 -0.578 0.000 1.027 494 R CA -0.690 55.095 56.100 -0.524 0.000 0.928 494 R CB 1.857 31.804 30.300 -0.589 0.000 1.228 494 R HN 0.338 nan 8.270 nan 0.000 0.469 495 T N 0.455 114.838 114.554 -0.285 0.000 2.887 495 T HA 0.466 4.816 4.350 0.000 0.000 0.288 495 T C -0.796 173.931 174.700 0.045 0.000 1.021 495 T CA -0.740 61.303 62.100 -0.095 0.000 1.000 495 T CB 1.710 70.559 68.868 -0.032 0.000 1.034 495 T HN 0.579 nan 8.240 nan 0.000 0.467 496 S N 2.037 117.830 115.700 0.155 0.000 2.536 496 S HA 0.591 5.061 4.470 0.000 0.000 0.287 496 S C -1.200 173.458 174.600 0.096 0.000 1.101 496 S CA -0.814 57.478 58.200 0.153 0.000 0.950 496 S CB 2.037 65.371 63.200 0.223 0.000 1.056 496 S HN 0.746 nan 8.310 nan 0.000 0.481 497 Q N 1.792 121.630 119.800 0.064 0.000 2.274 497 Q HA 0.693 5.033 4.340 0.000 0.000 0.260 497 Q C -1.014 175.005 176.000 0.033 0.000 0.974 497 Q CA -0.576 55.254 55.803 0.045 0.000 0.876 497 Q CB 1.564 30.320 28.738 0.029 0.000 1.297 497 Q HN 0.950 nan 8.270 nan 0.000 0.446 498 S N 1.978 117.692 115.700 0.024 0.000 2.564 498 S HA 0.571 5.041 4.470 0.000 0.000 0.274 498 S C -1.380 173.195 174.600 -0.042 0.000 1.124 498 S CA -1.023 57.175 58.200 -0.003 0.000 0.869 498 S CB 1.771 64.978 63.200 0.012 0.000 1.105 498 S HN 0.619 nan 8.310 nan 0.000 0.472 499 E N 0.867 121.020 120.200 -0.079 0.000 2.151 499 E HA 0.580 4.930 4.350 0.000 0.000 0.275 499 E C -0.998 175.480 176.600 -0.203 0.000 0.936 499 E CA -0.429 55.892 56.400 -0.133 0.000 0.777 499 E CB 1.549 31.186 29.700 -0.105 0.000 1.108 499 E HN 0.659 nan 8.360 nan 0.000 0.401 500 E N 1.406 121.390 120.200 -0.360 0.000 2.256 500 E HA 0.432 4.782 4.350 0.000 0.000 0.268 500 E C -1.064 175.350 176.600 -0.310 0.000 0.877 500 E CA -0.736 55.424 56.400 -0.401 0.000 0.757 500 E CB 2.110 31.436 29.700 -0.623 0.000 1.183 500 E HN 0.282 nan 8.360 nan 0.000 0.418 501 T N 2.999 117.522 114.554 -0.052 0.000 2.807 501 T HA 0.479 4.829 4.350 0.000 0.000 0.279 501 T C -0.481 174.363 174.700 0.239 0.000 0.993 501 T CA -0.702 61.463 62.100 0.108 0.000 0.970 501 T CB 0.795 69.731 68.868 0.113 0.000 0.950 501 T HN 0.222 nan 8.240 nan 0.000 0.441 502 R N 1.987 122.664 120.500 0.295 0.000 2.561 502 R HA 0.657 4.997 4.340 0.000 0.000 0.297 502 R C -1.248 175.080 176.300 0.047 0.000 0.969 502 R CA -0.803 55.385 56.100 0.146 0.000 0.879 502 R CB 2.192 32.577 30.300 0.141 0.000 1.178 502 R HN 0.352 nan 8.270 nan 0.000 0.445 503 V N 2.649 122.513 119.914 -0.083 0.000 2.483 503 V HA 0.436 4.556 4.120 0.000 0.000 0.295 503 V C -0.809 175.167 176.094 -0.197 0.000 1.035 503 V CA -0.710 61.599 62.300 0.015 0.000 0.896 503 V CB 1.254 33.156 31.823 0.132 0.000 0.986 503 V HN 0.655 nan 8.190 nan 0.000 0.447 504 W N 2.571 124.001 121.300 0.215 0.000 2.736 504 W HA 0.616 5.276 4.660 -0.000 0.000 0.335 504 W C -0.179 176.650 176.519 0.516 0.000 1.059 504 W CA -0.418 57.112 57.345 0.308 0.000 1.226 504 W CB 1.114 30.669 29.460 0.157 0.000 1.416 504 W HN 0.580 nan 8.180 nan 0.000 0.505 505 H N 2.357 121.818 119.070 0.652 0.000 2.840 505 H HA 0.399 4.955 4.556 -0.000 0.000 0.340 505 H C -0.702 174.760 175.328 0.223 0.000 1.004 505 H CA -1.102 55.188 56.048 0.403 0.000 1.288 505 H CB 1.299 31.178 29.762 0.195 0.000 1.607 505 H HN 0.488 nan 8.280 nan 0.000 0.522 506 R N 4.610 124.959 120.500 -0.252 0.000 2.216 506 R HA 0.220 4.560 4.340 0.000 0.000 0.332 506 R C -0.737 175.196 176.300 -0.611 0.000 1.056 506 R CA -0.440 55.193 56.100 -0.778 0.000 0.901 506 R CB 0.469 29.883 30.300 -1.477 0.000 1.039 506 R HN 0.596 nan 8.270 nan 0.000 0.456 507 R N 3.540 123.749 120.500 -0.484 0.000 2.480 507 R HA 0.144 4.484 4.340 0.000 0.000 0.306 507 R C -1.029 175.123 176.300 -0.248 0.000 0.958 507 R CA -0.397 55.473 56.100 -0.383 0.000 0.861 507 R CB 1.028 31.113 30.300 -0.359 0.000 1.171 507 R HN 0.799 nan 8.270 nan 0.000 0.445 508 D N 3.424 123.705 120.400 -0.197 0.000 2.697 508 D HA -0.184 4.456 4.640 0.000 0.000 0.235 508 D C 0.826 177.035 176.300 -0.153 0.000 1.167 508 D CA 1.901 55.816 54.000 -0.143 0.000 0.656 508 D CB -0.780 39.957 40.800 -0.105 0.000 1.025 508 D HN 1.038 nan 8.370 nan 0.000 0.419 509 G N -1.228 107.449 108.800 -0.204 0.000 2.184 509 G HA2 -0.350 3.610 3.960 0.000 0.000 0.264 509 G HA3 -0.350 3.610 3.960 0.000 0.000 0.264 509 G C 0.219 174.985 174.900 -0.223 0.000 0.975 509 G CA 0.803 45.781 45.100 -0.203 0.000 0.642 509 G HN 1.066 nan 8.290 nan 0.000 0.536 510 K N -0.808 119.457 120.400 -0.225 0.000 2.323 510 K HA 0.609 4.929 4.320 0.000 0.000 0.259 510 K C -0.299 176.214 176.600 -0.146 0.000 0.947 510 K CA -1.143 55.063 56.287 -0.135 0.000 0.819 510 K CB 0.841 33.307 32.500 -0.056 0.000 1.109 510 K HN 0.503 nan 8.250 nan 0.000 0.429 511 W N 2.462 123.780 121.300 0.030 0.000 2.303 511 W HA 0.473 5.133 4.660 0.000 0.000 0.318 511 W C 0.050 176.735 176.519 0.278 0.000 1.362 511 W CA -0.646 56.778 57.345 0.132 0.000 1.234 511 W CB 0.540 30.012 29.460 0.020 0.000 1.248 511 W HN 0.443 nan 8.180 nan 0.000 0.546 512 L N 3.357 124.936 121.223 0.593 0.000 2.386 512 L HA 0.326 4.666 4.340 0.000 0.000 0.271 512 L C -0.002 177.020 176.870 0.253 0.000 0.993 512 L CA -1.001 54.062 54.840 0.372 0.000 0.819 512 L CB 1.705 43.844 42.059 0.133 0.000 1.294 512 L HN 0.424 nan 8.230 nan 0.000 0.414 513 N N 1.049 119.638 118.700 -0.184 0.000 2.411 513 N HA 0.201 4.941 4.740 0.000 0.000 0.259 513 N C 0.652 176.013 175.510 -0.249 0.000 1.103 513 N CA -0.363 52.296 53.050 -0.652 0.000 0.954 513 N CB 1.438 39.402 38.487 -0.871 0.000 1.085 513 N HN 0.569 nan 8.380 nan 0.000 0.485 514 V N 0.793 120.622 119.914 -0.142 0.000 3.431 514 V HA 0.293 4.413 4.120 0.000 0.000 0.253 514 V C 0.100 176.231 176.094 0.062 0.000 1.184 514 V CA 0.509 62.810 62.300 0.000 0.000 1.104 514 V CB -0.445 31.423 31.823 0.075 0.000 0.799 514 V HN 0.700 nan 8.190 nan 0.000 0.462 515 H N -0.623 118.399 119.070 -0.080 0.000 3.012 515 H HA 0.670 5.226 4.556 0.000 0.000 0.367 515 H C -2.119 173.255 175.328 0.077 0.000 1.211 515 H CA -1.017 55.022 56.048 -0.014 0.000 1.139 515 H CB 2.221 31.973 29.762 -0.016 0.000 1.838 515 H HN 0.215 nan 8.280 nan 0.000 0.550 516 Y N 3.410 123.266 120.300 -0.740 0.000 2.401 516 Y HA 0.370 4.920 4.550 -0.000 0.000 0.330 516 Y C -1.827 173.797 175.900 -0.461 0.000 1.071 516 Y CA -0.730 57.123 58.100 -0.411 0.000 1.049 516 Y CB 1.080 39.461 38.460 -0.132 0.000 1.239 516 Y HN 0.871 nan 8.280 nan 0.000 0.437 517 H N 5.510 124.233 119.070 -0.578 0.000 2.658 517 H HA 0.624 5.180 4.556 -0.000 0.000 0.337 517 H C -1.452 173.537 175.328 -0.566 0.000 1.009 517 H CA -0.609 55.180 56.048 -0.432 0.000 1.231 517 H CB 1.097 30.833 29.762 -0.043 0.000 1.508 517 H HN 0.873 nan 8.280 nan 0.000 0.517 518 C N 5.082 124.183 119.300 -0.333 0.000 2.396 518 C HA 0.679 5.139 4.460 0.000 0.000 0.321 518 C C -0.638 174.332 174.990 -0.034 0.000 1.233 518 C CA -0.276 58.581 59.018 -0.268 0.000 1.440 518 C CB -0.145 27.353 27.740 -0.405 0.000 2.110 518 C HN 0.855 nan 8.230 nan 0.000 0.473 519 S N 4.208 119.881 115.700 -0.045 0.000 2.536 519 S HA 0.992 5.462 4.470 0.000 0.000 0.298 519 S C -0.452 174.128 174.600 -0.032 0.000 1.083 519 S CA -0.018 58.165 58.200 -0.028 0.000 0.995 519 S CB 1.729 64.896 63.200 -0.055 0.000 1.058 519 S HN 2.039 nan 8.310 nan 0.000 0.488 520 G N 0.277 109.066 108.800 -0.017 0.000 2.402 520 G HA2 0.647 4.607 3.960 0.000 0.000 0.301 520 G HA3 0.647 4.607 3.960 0.000 0.000 0.301 520 G C -0.154 174.747 174.900 0.002 0.000 1.615 520 G CA -0.284 44.812 45.100 -0.006 0.000 0.889 520 G HN 1.404 nan 8.290 nan 0.000 0.647 521 A N 0.000 122.825 122.820 0.008 0.000 2.254 521 A HA 0.000 4.320 4.320 0.000 0.000 0.244 521 A CA 0.000 52.044 52.037 0.013 0.000 0.836 521 A CB 0.000 19.013 19.000 0.022 0.000 0.831 521 A HN 0.000 nan 8.150 nan 0.000 0.486