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 2v1a_1_A DATA FIRST_RESID 403 DATA SEQUENCE FLATTLERIE KNFVITDPRL PDNPIIFASD SFLQLTEYSR EEILGRNCRF DATA SEQUENCE LQGPETDRAT VRKIRDAIDN QTEVTVQLIN YTKSGKKFWN LFHLQPMRDQ DATA SEQUENCE KGDVQYFIGV QLDGTEHVRD AAEREGVMLI KKTAENIDEA AKEL 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 403 F HA 0.000 nan 4.527 nan 0.000 0.279 403 F C 0.000 175.815 175.800 0.025 0.000 0.967 403 F CA 0.000 58.007 58.000 0.011 0.000 1.383 403 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 404 L N 3.062 124.359 121.223 0.123 0.000 2.456 404 L HA 0.509 4.803 4.340 -0.076 0.000 0.272 404 L C 0.959 177.911 176.870 0.137 0.000 1.189 404 L CA -0.463 54.438 54.840 0.101 0.000 0.846 404 L CB 0.626 42.718 42.059 0.054 0.000 1.111 404 L HN 0.686 nan 8.230 nan 0.000 0.475 405 A N 2.322 125.212 122.820 0.116 0.000 2.511 405 A HA 0.331 4.606 4.320 -0.076 0.000 0.242 405 A C 0.654 178.309 177.584 0.118 0.000 1.069 405 A CA -0.169 51.940 52.037 0.120 0.000 0.763 405 A CB -0.115 18.938 19.000 0.088 0.000 1.001 405 A HN 0.791 nan 8.150 nan 0.000 0.498 406 T N 0.226 114.869 114.554 0.149 0.000 2.788 406 T HA 0.286 4.590 4.350 -0.076 0.000 0.287 406 T C 1.332 176.075 174.700 0.073 0.000 1.007 406 T CA 0.295 62.466 62.100 0.118 0.000 1.005 406 T CB 0.458 69.412 68.868 0.142 0.000 1.012 406 T HN 0.540 nan 8.240 nan 0.000 0.530 407 T N 0.955 115.535 114.554 0.044 0.000 2.699 407 T HA -0.124 4.180 4.350 -0.076 0.000 0.268 407 T C 1.855 176.577 174.700 0.037 0.000 1.036 407 T CA 1.495 63.614 62.100 0.033 0.000 1.147 407 T CB -0.540 68.338 68.868 0.016 0.000 0.862 407 T HN 0.525 nan 8.240 nan 0.000 0.446 408 L N 1.462 122.687 121.223 0.003 0.000 2.013 408 L HA -0.120 4.174 4.340 -0.076 0.000 0.212 408 L C 2.171 179.153 176.870 0.187 0.000 1.073 408 L CA 1.890 56.744 54.840 0.022 0.000 0.753 408 L CB -0.521 41.443 42.059 -0.158 0.000 0.890 408 L HN 0.257 nan 8.230 nan 0.000 0.432 409 E N -0.952 119.322 120.200 0.124 0.000 2.478 409 E HA -0.115 4.189 4.350 -0.076 0.000 0.198 409 E C 1.868 178.510 176.600 0.071 0.000 1.046 409 E CA 0.279 56.731 56.400 0.086 0.000 0.870 409 E CB 0.019 29.773 29.700 0.090 0.000 0.818 409 E HN 0.507 nan 8.360 nan 0.000 0.527 410 R N 0.284 120.840 120.500 0.095 0.000 2.317 410 R HA 0.174 4.469 4.340 -0.076 0.000 0.208 410 R C 0.428 176.791 176.300 0.104 0.000 0.914 410 R CA -0.131 56.017 56.100 0.081 0.000 1.060 410 R CB 0.243 30.580 30.300 0.062 0.000 1.015 410 R HN 0.104 nan 8.270 nan 0.000 0.498 411 I N 3.338 124.006 120.570 0.164 0.000 2.752 411 I HA -0.121 4.003 4.170 -0.076 0.000 0.289 411 I C 0.990 177.229 176.117 0.202 0.000 1.197 411 I CA 0.686 62.099 61.300 0.188 0.000 1.432 411 I CB 0.470 38.617 38.000 0.246 0.000 1.359 411 I HN 0.227 nan 8.210 nan 0.000 0.571 412 E N 6.917 127.199 120.200 0.136 0.000 2.392 412 E HA 0.207 4.511 4.350 -0.076 0.000 0.307 412 E C -0.795 175.882 176.600 0.128 0.000 1.505 412 E CA -0.378 56.087 56.400 0.109 0.000 1.716 412 E CB 0.064 29.806 29.700 0.069 0.000 1.450 412 E HN 0.346 nan 8.360 nan 0.000 0.484 413 K N 1.325 121.845 120.400 0.199 0.000 2.536 413 K HA 0.335 4.609 4.320 -0.076 0.000 0.269 413 K C -0.838 175.930 176.600 0.279 0.000 0.965 413 K CA -0.962 55.464 56.287 0.232 0.000 0.860 413 K CB 1.539 34.196 32.500 0.262 0.000 1.423 413 K HN 0.085 nan 8.250 nan 0.000 0.438 414 N N 2.156 121.010 118.700 0.257 0.000 2.411 414 N HA 0.370 5.065 4.740 -0.076 0.000 0.259 414 N C -0.488 175.245 175.510 0.372 0.000 1.103 414 N CA 0.071 53.286 53.050 0.276 0.000 0.954 414 N CB -0.078 38.580 38.487 0.284 0.000 1.085 414 N HN 0.438 nan 8.380 nan 0.000 0.485 415 F N -0.973 119.067 119.950 0.150 0.000 2.713 415 F HA 0.730 5.250 4.527 -0.011 0.000 0.311 415 F C -1.439 174.277 175.800 -0.141 0.000 1.141 415 F CA -1.082 56.944 58.000 0.043 0.000 0.939 415 F CB 0.858 39.886 39.000 0.046 0.000 1.325 415 F HN 0.012 nan 8.300 nan 0.000 0.453 416 V N 2.208 122.141 119.914 0.033 0.000 3.040 416 V HA 0.598 4.673 4.120 -0.076 0.000 0.312 416 V C -0.607 175.605 176.094 0.197 0.000 1.115 416 V CA -0.918 61.322 62.300 -0.101 0.000 0.998 416 V CB 2.265 33.860 31.823 -0.380 0.000 1.042 416 V HN 0.786 nan 8.190 nan 0.000 0.433 417 I N 2.358 123.039 120.570 0.186 0.000 2.465 417 I HA 0.567 4.692 4.170 -0.076 0.000 0.291 417 I C 0.007 176.213 176.117 0.149 0.000 1.014 417 I CA -0.307 61.114 61.300 0.201 0.000 1.093 417 I CB 2.400 40.522 38.000 0.204 0.000 1.267 417 I HN 0.825 nan 8.210 nan 0.000 0.431 418 T N 0.319 114.996 114.554 0.204 0.000 2.940 418 T HA 0.434 4.738 4.350 -0.076 0.000 0.288 418 T C -0.827 174.066 174.700 0.323 0.000 1.033 418 T CA -0.758 61.462 62.100 0.200 0.000 1.033 418 T CB 2.374 71.348 68.868 0.176 0.000 1.079 418 T HN 0.427 nan 8.240 nan 0.000 0.496 419 D N 2.124 122.684 120.400 0.265 0.000 2.453 419 D HA 0.360 4.954 4.640 -0.076 0.000 0.238 419 D C -1.640 174.786 176.300 0.210 0.000 1.088 419 D CA -2.587 51.603 54.000 0.317 0.000 0.854 419 D CB 1.885 42.852 40.800 0.278 0.000 1.076 419 D HN 0.237 nan 8.370 nan 0.000 0.533 420 P HA -0.021 nan 4.420 nan 0.000 0.234 420 P C 1.029 178.392 177.300 0.105 0.000 1.167 420 P CA 0.325 63.541 63.100 0.194 0.000 0.763 420 P CB 0.446 32.332 31.700 0.309 0.000 0.835 421 R N -0.798 119.748 120.500 0.077 0.000 2.189 421 R HA 0.116 4.410 4.340 -0.076 0.000 0.218 421 R C 1.124 177.452 176.300 0.047 0.000 1.074 421 R CA 0.346 56.474 56.100 0.046 0.000 0.991 421 R CB -0.294 30.023 30.300 0.028 0.000 0.883 421 R HN 0.270 nan 8.270 nan 0.000 0.457 422 L N 1.548 122.806 121.223 0.058 0.000 2.379 422 L HA 0.307 4.601 4.340 -0.076 0.000 0.269 422 L C -2.134 174.757 176.870 0.035 0.000 1.084 422 L CA -2.455 52.410 54.840 0.042 0.000 0.802 422 L CB 0.640 42.722 42.059 0.039 0.000 1.175 422 L HN -0.267 nan 8.230 nan 0.000 0.448 423 P HA -0.025 nan 4.420 nan 0.000 0.261 423 P C -0.250 177.060 177.300 0.016 0.000 1.183 423 P CA 0.504 63.614 63.100 0.017 0.000 0.761 423 P CB 0.279 31.985 31.700 0.010 0.000 0.785 424 D N 2.943 123.351 120.400 0.014 0.000 2.981 424 D HA -0.221 4.374 4.640 -0.076 0.000 0.223 424 D C -0.076 176.230 176.300 0.010 0.000 1.151 424 D CA 0.943 54.947 54.000 0.006 0.000 0.827 424 D CB -1.968 38.834 40.800 0.003 0.000 1.101 424 D HN 0.541 nan 8.370 nan 0.000 0.426 425 N N -1.369 117.348 118.700 0.030 0.000 2.688 425 N HA -0.136 4.558 4.740 -0.076 0.000 0.258 425 N C -2.534 173.001 175.510 0.042 0.000 1.016 425 N CA 1.201 54.281 53.050 0.051 0.000 0.747 425 N CB -0.001 38.496 38.487 0.018 0.000 0.895 425 N HN 0.356 nan 8.380 nan 0.000 0.543 426 P HA 0.240 nan 4.420 nan 0.000 0.278 426 P C 0.526 177.835 177.300 0.015 0.000 1.258 426 P CA -0.555 62.557 63.100 0.020 0.000 0.811 426 P CB 0.735 32.434 31.700 -0.000 0.000 1.063 427 I N 1.990 122.557 120.570 -0.005 0.000 2.618 427 I HA -0.031 4.093 4.170 -0.076 0.000 0.284 427 I C 1.783 177.830 176.117 -0.117 0.000 1.146 427 I CA 0.380 61.655 61.300 -0.042 0.000 1.425 427 I CB 0.104 38.078 38.000 -0.043 0.000 1.383 427 I HN 0.356 nan 8.210 nan 0.000 0.562 428 I N 2.114 122.592 120.570 -0.153 0.000 4.244 428 I HA 0.333 4.458 4.170 -0.076 0.000 0.318 428 I C -0.168 175.548 176.117 -0.668 0.000 1.282 428 I CA 0.155 61.229 61.300 -0.377 0.000 1.276 428 I CB 0.470 38.258 38.000 -0.353 0.000 1.183 428 I HN 0.160 nan 8.210 nan 0.000 0.431 429 F N 2.171 122.064 119.950 -0.095 0.000 2.565 429 F HA 0.833 5.324 4.527 -0.059 0.000 0.313 429 F C -0.150 175.554 175.800 -0.160 0.000 1.091 429 F CA -0.957 56.989 58.000 -0.090 0.000 0.915 429 F CB 2.121 41.108 39.000 -0.023 0.000 1.208 429 F HN -0.019 nan 8.300 nan 0.000 0.453 430 A N 1.554 124.360 122.820 -0.024 0.000 2.408 430 A HA 0.635 4.909 4.320 -0.076 0.000 0.295 430 A C -0.470 176.973 177.584 -0.234 0.000 1.040 430 A CA -0.721 51.177 52.037 -0.231 0.000 0.707 430 A CB 1.011 19.933 19.000 -0.130 0.000 1.235 430 A HN 0.820 nan 8.150 nan 0.000 0.418 431 S N 1.629 117.000 115.700 -0.549 0.000 2.579 431 S HA 0.154 4.578 4.470 -0.076 0.000 0.275 431 S C 0.331 174.892 174.600 -0.065 0.000 1.345 431 S CA 0.207 58.160 58.200 -0.410 0.000 1.031 431 S CB 0.617 63.420 63.200 -0.661 0.000 0.892 431 S HN 0.578 nan 8.310 nan 0.000 0.529 432 D N 1.485 121.876 120.400 -0.015 0.000 2.149 432 D HA -0.098 4.496 4.640 -0.076 0.000 0.198 432 D C 2.011 178.337 176.300 0.044 0.000 0.990 432 D CA 1.571 55.592 54.000 0.036 0.000 0.839 432 D CB -0.541 40.281 40.800 0.037 0.000 0.948 432 D HN 0.591 nan 8.370 nan 0.000 0.460 433 S N -0.704 115.020 115.700 0.040 0.000 2.368 433 S HA -0.169 4.255 4.470 -0.076 0.000 0.225 433 S C 1.811 176.446 174.600 0.058 0.000 1.030 433 S CA 0.628 58.856 58.200 0.045 0.000 0.999 433 S CB -0.431 62.808 63.200 0.065 0.000 0.844 433 S HN 0.269 nan 8.310 nan 0.000 0.459 434 F N 2.132 122.048 119.950 -0.056 0.000 2.126 434 F HA -0.064 4.417 4.527 -0.076 0.000 0.299 434 F C 1.764 177.575 175.800 0.018 0.000 1.096 434 F CA 1.565 59.550 58.000 -0.024 0.000 1.255 434 F CB -0.336 38.632 39.000 -0.053 0.000 0.997 434 F HN 0.189 nan 8.300 nan 0.000 0.479 435 L N -0.096 121.193 121.223 0.111 0.000 2.083 435 L HA -0.229 4.066 4.340 -0.076 0.000 0.209 435 L C 2.595 179.438 176.870 -0.044 0.000 1.083 435 L CA 1.716 56.586 54.840 0.049 0.000 0.752 435 L CB -0.985 41.143 42.059 0.115 0.000 0.899 435 L HN 0.284 nan 8.230 nan 0.000 0.433 436 Q N 0.372 120.146 119.800 -0.043 0.000 2.084 436 Q HA -0.254 4.041 4.340 -0.076 0.000 0.202 436 Q C 2.285 178.207 176.000 -0.130 0.000 0.978 436 Q CA 1.651 57.415 55.803 -0.066 0.000 0.844 436 Q CB -0.083 28.630 28.738 -0.041 0.000 0.898 436 Q HN 0.389 nan 8.270 nan 0.000 0.426 437 L N 0.476 121.584 121.223 -0.192 0.000 2.017 437 L HA -0.135 4.159 4.340 -0.076 0.000 0.208 437 L C 2.282 178.945 176.870 -0.345 0.000 1.073 437 L CA 2.660 57.312 54.840 -0.312 0.000 0.745 437 L CB -0.924 40.901 42.059 -0.390 0.000 0.894 437 L HN 0.443 nan 8.230 nan 0.000 0.432 438 T N -4.810 109.550 114.554 -0.324 0.000 3.065 438 T HA 0.126 4.430 4.350 -0.076 0.000 0.252 438 T C 0.866 175.492 174.700 -0.123 0.000 1.099 438 T CA 0.512 62.517 62.100 -0.157 0.000 1.063 438 T CB -0.200 68.590 68.868 -0.129 0.000 0.948 438 T HN 0.566 nan 8.240 nan 0.000 0.506 439 E N -0.941 119.167 120.200 -0.152 0.000 3.927 439 E HA -0.184 4.120 4.350 -0.076 0.000 0.330 439 E C -0.947 175.512 176.600 -0.236 0.000 0.751 439 E CA 0.531 56.814 56.400 -0.195 0.000 1.254 439 E CB -2.168 27.388 29.700 -0.239 0.000 1.643 439 E HN 0.698 nan 8.360 nan 0.000 0.430 440 Y N 1.289 121.560 120.300 -0.047 0.000 2.307 440 Y HA 0.295 4.798 4.550 -0.077 0.000 0.324 440 Y C 1.295 177.187 175.900 -0.014 0.000 1.238 440 Y CA -0.034 58.045 58.100 -0.035 0.000 1.280 440 Y CB 1.003 39.439 38.460 -0.039 0.000 1.248 440 Y HN 0.011 nan 8.280 nan 0.000 0.508 441 S N 1.679 117.476 115.700 0.161 0.000 2.617 441 S HA 0.267 4.691 4.470 -0.076 0.000 0.269 441 S C 1.157 175.822 174.600 0.110 0.000 1.292 441 S CA -0.829 57.438 58.200 0.111 0.000 1.010 441 S CB 1.423 64.672 63.200 0.082 0.000 0.944 441 S HN 0.855 nan 8.310 nan 0.000 0.536 442 R N 0.591 121.148 120.500 0.094 0.000 2.091 442 R HA -0.132 4.162 4.340 -0.076 0.000 0.238 442 R C 2.195 178.471 176.300 -0.041 0.000 1.136 442 R CA 1.615 57.739 56.100 0.041 0.000 0.959 442 R CB -0.375 29.966 30.300 0.068 0.000 0.856 442 R HN 0.903 nan 8.270 nan 0.000 0.437 443 E N 0.858 121.091 120.200 0.056 0.000 2.160 443 E HA -0.227 4.077 4.350 -0.076 0.000 0.195 443 E C 1.263 177.846 176.600 -0.029 0.000 0.991 443 E CA 1.406 57.842 56.400 0.060 0.000 0.810 443 E CB 0.076 29.896 29.700 0.200 0.000 0.742 443 E HN 0.511 nan 8.360 nan 0.000 0.466 444 E N -0.094 120.095 120.200 -0.018 0.000 2.208 444 E HA -0.106 4.198 4.350 -0.076 0.000 0.193 444 E C 2.105 178.574 176.600 -0.218 0.000 0.988 444 E CA 1.210 57.572 56.400 -0.063 0.000 0.828 444 E CB 0.005 29.734 29.700 0.048 0.000 0.763 444 E HN 0.515 nan 8.360 nan 0.000 0.478 445 I N -2.732 117.698 120.570 -0.233 0.000 4.323 445 I HA 0.157 4.281 4.170 -0.076 0.000 0.328 445 I C 0.389 176.392 176.117 -0.189 0.000 1.310 445 I CA -0.352 60.752 61.300 -0.327 0.000 1.186 445 I CB 0.321 38.141 38.000 -0.301 0.000 1.130 445 I HN -0.180 nan 8.210 nan 0.000 0.411 446 L N 3.586 124.673 121.223 -0.227 0.000 2.525 446 L HA 0.222 4.516 4.340 -0.076 0.000 0.278 446 L C 1.416 178.166 176.870 -0.201 0.000 1.218 446 L CA 1.263 55.938 54.840 -0.274 0.000 0.878 446 L CB 0.173 41.922 42.059 -0.516 0.000 1.127 446 L HN 0.627 nan 8.230 nan 0.000 0.492 447 G N 2.554 111.264 108.800 -0.150 0.000 2.162 447 G HA2 -0.262 3.653 3.960 -0.076 0.000 0.260 447 G HA3 -0.262 3.653 3.960 -0.076 0.000 0.260 447 G C 0.288 175.159 174.900 -0.049 0.000 0.976 447 G CA -0.094 44.951 45.100 -0.092 0.000 0.655 447 G HN 0.611 nan 8.290 nan 0.000 0.533 448 R N 0.051 120.533 120.500 -0.030 0.000 2.664 448 R HA 0.429 4.724 4.340 -0.076 0.000 0.286 448 R C 0.006 176.369 176.300 0.105 0.000 0.967 448 R CA -0.895 55.226 56.100 0.035 0.000 0.933 448 R CB 0.867 31.172 30.300 0.007 0.000 1.146 448 R HN 0.182 nan 8.270 nan 0.000 0.468 449 N N 0.932 119.688 118.700 0.093 0.000 2.518 449 N HA -0.046 4.648 4.740 -0.076 0.000 0.266 449 N C 0.474 176.004 175.510 0.033 0.000 1.196 449 N CA 0.054 53.129 53.050 0.043 0.000 0.947 449 N CB 1.219 39.708 38.487 0.004 0.000 1.098 449 N HN 0.577 nan 8.380 nan 0.000 0.450 450 C N 3.371 122.587 119.300 -0.140 0.000 2.511 450 C HA 0.025 4.439 4.460 -0.076 0.000 0.277 450 C C 2.337 176.959 174.990 -0.614 0.000 1.451 450 C CA -0.027 58.706 59.018 -0.475 0.000 1.735 450 C CB -1.567 25.976 27.740 -0.329 0.000 1.704 450 C HN 0.793 nan 8.230 nan 0.000 0.571 451 R N 0.768 121.078 120.500 -0.316 0.000 2.241 451 R HA -0.154 4.140 4.340 -0.076 0.000 0.224 451 R C 1.755 177.929 176.300 -0.209 0.000 1.101 451 R CA 1.958 57.915 56.100 -0.238 0.000 0.995 451 R CB -1.131 29.096 30.300 -0.121 0.000 0.870 451 R HN 0.620 nan 8.270 nan 0.000 0.463 452 F N 0.192 120.106 119.950 -0.059 0.000 2.373 452 F HA 0.026 4.506 4.527 -0.078 0.000 0.300 452 F C 1.409 177.211 175.800 0.003 0.000 1.080 452 F CA 0.544 58.516 58.000 -0.047 0.000 1.417 452 F CB -0.330 38.615 39.000 -0.092 0.000 1.070 452 F HN -0.091 nan 8.300 nan 0.000 0.546 453 L N 0.076 121.071 121.223 -0.380 0.000 2.478 453 L HA 0.022 4.316 4.340 -0.076 0.000 0.223 453 L C 0.937 177.793 176.870 -0.024 0.000 1.140 453 L CA 0.396 55.166 54.840 -0.117 0.000 0.842 453 L CB -0.608 41.316 42.059 -0.225 0.000 0.953 453 L HN 0.268 nan 8.230 nan 0.000 0.452 454 Q N -0.632 119.122 119.800 -0.076 0.000 2.260 454 Q HA 0.535 4.829 4.340 -0.076 0.000 0.242 454 Q C 0.197 176.129 176.000 -0.113 0.000 0.932 454 Q CA -0.010 55.759 55.803 -0.056 0.000 0.891 454 Q CB 1.641 30.316 28.738 -0.105 0.000 1.222 454 Q HN 0.168 nan 8.270 nan 0.000 0.453 455 G N 0.280 108.983 108.800 -0.161 0.000 2.782 455 G HA2 0.338 4.252 3.960 -0.076 0.000 0.304 455 G HA3 0.338 4.252 3.960 -0.076 0.000 0.304 455 G C -2.401 172.351 174.900 -0.247 0.000 1.315 455 G CA -0.986 43.771 45.100 -0.571 0.000 0.791 455 G HN 0.328 nan 8.290 nan 0.000 0.519 456 P HA -0.007 nan 4.420 nan 0.000 0.218 456 P C 1.068 178.368 177.300 -0.000 0.000 1.148 456 P CA 1.210 64.255 63.100 -0.091 0.000 0.822 456 P CB 0.305 31.956 31.700 -0.082 0.000 0.784 457 E N -1.738 118.523 120.200 0.102 0.000 2.479 457 E HA 0.049 4.353 4.350 -0.076 0.000 0.193 457 E C -0.074 176.501 176.600 -0.041 0.000 1.049 457 E CA 0.057 56.476 56.400 0.032 0.000 0.870 457 E CB -0.200 29.506 29.700 0.010 0.000 0.944 457 E HN 0.190 nan 8.360 nan 0.000 0.492 458 T N 1.658 116.207 114.554 -0.008 0.000 2.834 458 T HA -0.007 4.298 4.350 -0.076 0.000 0.298 458 T C -0.177 174.486 174.700 -0.062 0.000 0.966 458 T CA -0.146 61.907 62.100 -0.078 0.000 1.141 458 T CB 0.634 69.467 68.868 -0.058 0.000 0.905 458 T HN 0.038 nan 8.240 nan 0.000 0.535 459 D N 2.037 122.400 120.400 -0.062 0.000 2.382 459 D HA 0.052 4.647 4.640 -0.076 0.000 0.259 459 D C 1.291 177.579 176.300 -0.019 0.000 1.224 459 D CA -0.418 53.570 54.000 -0.021 0.000 0.894 459 D CB 0.613 41.422 40.800 0.015 0.000 1.127 459 D HN 0.182 nan 8.370 nan 0.000 0.487 460 R N 3.456 123.945 120.500 -0.018 0.000 2.148 460 R HA -0.019 4.276 4.340 -0.076 0.000 0.223 460 R C 1.753 178.047 176.300 -0.010 0.000 1.088 460 R CA 0.888 56.976 56.100 -0.021 0.000 0.985 460 R CB -0.899 29.388 30.300 -0.022 0.000 0.880 460 R HN 0.545 nan 8.270 nan 0.000 0.451 461 A N 0.403 123.224 122.820 0.002 0.000 1.930 461 A HA -0.110 4.164 4.320 -0.076 0.000 0.217 461 A C 2.093 179.688 177.584 0.019 0.000 1.175 461 A CA 1.823 53.867 52.037 0.010 0.000 0.627 461 A CB -0.616 18.394 19.000 0.016 0.000 0.815 461 A HN 0.262 nan 8.150 nan 0.000 0.443 462 T N -0.419 114.151 114.554 0.027 0.000 2.821 462 T HA -0.076 4.229 4.350 -0.076 0.000 0.267 462 T C 1.837 176.552 174.700 0.025 0.000 1.046 462 T CA 1.404 63.531 62.100 0.045 0.000 1.139 462 T CB -0.305 68.604 68.868 0.068 0.000 0.871 462 T HN 0.161 nan 8.240 nan 0.000 0.454 463 V N 1.455 121.365 119.914 -0.007 0.000 2.407 463 V HA -0.139 3.935 4.120 -0.076 0.000 0.248 463 V C 2.573 178.656 176.094 -0.019 0.000 1.055 463 V CA 1.616 63.897 62.300 -0.032 0.000 1.049 463 V CB -0.585 31.205 31.823 -0.056 0.000 0.662 463 V HN 0.339 nan 8.190 nan 0.000 0.455 464 R N 0.330 120.824 120.500 -0.009 0.000 2.120 464 R HA -0.165 4.130 4.340 -0.076 0.000 0.234 464 R C 2.306 178.610 176.300 0.006 0.000 1.123 464 R CA 1.427 57.523 56.100 -0.006 0.000 0.975 464 R CB -0.152 30.146 30.300 -0.003 0.000 0.866 464 R HN 0.478 nan 8.270 nan 0.000 0.446 465 K N 0.047 120.460 120.400 0.021 0.000 2.103 465 K HA -0.138 4.136 4.320 -0.076 0.000 0.207 465 K C 1.967 178.590 176.600 0.038 0.000 1.048 465 K CA 1.660 57.968 56.287 0.035 0.000 0.930 465 K CB -0.111 32.421 32.500 0.054 0.000 0.716 465 K HN 0.259 nan 8.250 nan 0.000 0.444 466 I N 0.372 120.967 120.570 0.041 0.000 2.233 466 I HA -0.220 3.904 4.170 -0.076 0.000 0.243 466 I C 2.541 178.653 176.117 -0.008 0.000 1.093 466 I CA 0.788 62.118 61.300 0.050 0.000 1.380 466 I CB -0.159 37.876 38.000 0.058 0.000 1.067 466 I HN 0.059 nan 8.210 nan 0.000 0.413 467 R N 1.602 122.085 120.500 -0.027 0.000 2.096 467 R HA -0.225 4.069 4.340 -0.076 0.000 0.240 467 R C 1.744 178.024 176.300 -0.033 0.000 1.139 467 R CA 2.087 58.160 56.100 -0.046 0.000 0.952 467 R CB -0.549 29.729 30.300 -0.037 0.000 0.854 467 R HN 0.266 nan 8.270 nan 0.000 0.436 468 D N -0.160 120.234 120.400 -0.011 0.000 2.144 468 D HA -0.072 4.522 4.640 -0.076 0.000 0.200 468 D C 1.716 178.020 176.300 0.007 0.000 0.978 468 D CA 1.643 55.643 54.000 0.001 0.000 0.833 468 D CB -0.397 40.409 40.800 0.010 0.000 0.961 468 D HN 0.415 nan 8.370 nan 0.000 0.470 469 A N 0.574 123.398 122.820 0.007 0.000 1.902 469 A HA -0.137 4.137 4.320 -0.076 0.000 0.217 469 A C 2.349 179.945 177.584 0.021 0.000 1.181 469 A CA 0.911 52.960 52.037 0.019 0.000 0.623 469 A CB -0.678 18.332 19.000 0.017 0.000 0.818 469 A HN 0.198 nan 8.150 nan 0.000 0.443 470 I N -0.112 120.419 120.570 -0.065 0.000 2.202 470 I HA -0.223 3.902 4.170 -0.076 0.000 0.242 470 I C 1.765 177.880 176.117 -0.004 0.000 1.091 470 I CA 1.458 62.648 61.300 -0.183 0.000 1.368 470 I CB -0.435 37.336 38.000 -0.381 0.000 1.058 470 I HN 0.223 nan 8.210 nan 0.000 0.410 471 D N 0.732 121.129 120.400 -0.006 0.000 2.178 471 D HA -0.134 4.460 4.640 -0.076 0.000 0.201 471 D C 1.547 177.881 176.300 0.056 0.000 0.980 471 D CA 1.091 55.107 54.000 0.027 0.000 0.842 471 D CB -0.374 40.431 40.800 0.009 0.000 0.948 471 D HN 0.327 nan 8.370 nan 0.000 0.472 472 N N 0.690 119.424 118.700 0.056 0.000 2.322 472 N HA -0.008 4.686 4.740 -0.076 0.000 0.194 472 N C -0.253 175.307 175.510 0.084 0.000 1.126 472 N CA 0.064 53.149 53.050 0.058 0.000 0.845 472 N CB 0.435 38.947 38.487 0.041 0.000 0.976 472 N HN 0.252 nan 8.380 nan 0.000 0.475 473 Q N 0.365 120.254 119.800 0.148 0.000 2.452 473 Q HA -0.159 4.135 4.340 -0.076 0.000 0.318 473 Q C -0.391 175.686 176.000 0.129 0.000 1.386 473 Q CA 0.696 56.620 55.803 0.202 0.000 0.872 473 Q CB -2.078 26.729 28.738 0.115 0.000 1.151 473 Q HN 0.470 nan 8.270 nan 0.000 0.417 474 T N -3.485 111.146 114.554 0.128 0.000 2.907 474 T HA 0.563 4.867 4.350 -0.076 0.000 0.290 474 T C -0.047 174.690 174.700 0.062 0.000 1.066 474 T CA -0.913 61.232 62.100 0.075 0.000 1.012 474 T CB 2.137 71.034 68.868 0.049 0.000 1.184 474 T HN 0.328 nan 8.240 nan 0.000 0.522 475 E N 0.144 120.358 120.200 0.023 0.000 2.373 475 E HA 0.604 4.908 4.350 -0.076 0.000 0.263 475 E C -0.891 175.681 176.600 -0.048 0.000 1.073 475 E CA -0.996 55.374 56.400 -0.050 0.000 0.894 475 E CB 1.335 31.038 29.700 0.004 0.000 1.008 475 E HN 0.479 nan 8.360 nan 0.000 0.420 476 V N 1.480 121.307 119.914 -0.144 0.000 3.087 476 V HA 0.425 4.499 4.120 -0.076 0.000 0.306 476 V C -1.428 174.624 176.094 -0.070 0.000 1.187 476 V CA -0.385 61.886 62.300 -0.050 0.000 0.999 476 V CB 2.853 34.677 31.823 0.003 0.000 1.049 476 V HN 0.930 nan 8.190 nan 0.000 0.431 477 T N 4.688 119.283 114.554 0.068 0.000 2.881 477 T HA 0.733 5.037 4.350 -0.076 0.000 0.291 477 T C -0.782 173.996 174.700 0.130 0.000 0.990 477 T CA -0.329 61.841 62.100 0.117 0.000 0.976 477 T CB 1.333 70.303 68.868 0.170 0.000 0.970 477 T HN 1.181 nan 8.240 nan 0.000 0.438 478 V N 1.229 121.255 119.914 0.188 0.000 3.181 478 V HA 0.729 4.803 4.120 -0.076 0.000 0.308 478 V C -1.640 174.609 176.094 0.259 0.000 1.214 478 V CA -1.241 61.187 62.300 0.214 0.000 1.053 478 V CB 2.247 34.205 31.823 0.224 0.000 1.069 478 V HN 0.778 nan 8.190 nan 0.000 0.441 479 Q N 2.136 122.099 119.800 0.272 0.000 2.333 479 Q HA 0.872 5.166 4.340 -0.076 0.000 0.267 479 Q C -1.039 175.223 176.000 0.437 0.000 1.012 479 Q CA -0.666 55.353 55.803 0.360 0.000 0.824 479 Q CB 2.591 31.519 28.738 0.317 0.000 1.290 479 Q HN 0.890 nan 8.270 nan 0.000 0.449 480 L N -1.174 120.256 121.223 0.346 0.000 2.540 480 L HA 0.657 4.952 4.340 -0.076 0.000 0.256 480 L C -1.327 175.342 176.870 -0.335 0.000 1.001 480 L CA -1.227 53.640 54.840 0.044 0.000 0.843 480 L CB 1.479 43.525 42.059 -0.020 0.000 1.436 480 L HN 0.525 nan 8.230 nan 0.000 0.410 481 I N 2.033 122.183 120.570 -0.700 0.000 2.441 481 I HA 0.305 4.429 4.170 -0.076 0.000 0.287 481 I C -0.062 175.668 176.117 -0.646 0.000 1.049 481 I CA 0.254 61.011 61.300 -0.905 0.000 1.381 481 I CB 0.868 38.296 38.000 -0.954 0.000 1.409 481 I HN 0.677 nan 8.210 nan 0.000 0.523 482 N N 4.177 122.326 118.700 -0.919 0.000 2.469 482 N HA 0.569 5.263 4.740 -0.076 0.000 0.286 482 N C -1.673 173.264 175.510 -0.956 0.000 1.275 482 N CA -0.776 51.789 53.050 -0.809 0.000 0.790 482 N CB 2.058 39.991 38.487 -0.923 0.000 1.446 482 N HN 0.289 nan 8.380 nan 0.000 0.501 483 Y N -0.078 120.010 120.300 -0.353 0.000 2.477 483 Y HA 0.272 4.776 4.550 -0.077 0.000 0.347 483 Y C 0.697 176.729 175.900 0.220 0.000 0.981 483 Y CA -0.828 57.243 58.100 -0.047 0.000 1.033 483 Y CB 1.710 40.152 38.460 -0.030 0.000 1.245 483 Y HN 0.458 nan 8.280 nan 0.000 0.455 484 T N -1.866 112.917 114.554 0.381 0.000 2.788 484 T HA 0.180 4.484 4.350 -0.076 0.000 0.280 484 T C 1.300 176.066 174.700 0.111 0.000 0.984 484 T CA -0.601 61.644 62.100 0.241 0.000 0.972 484 T CB 1.031 69.951 68.868 0.087 0.000 1.039 484 T HN 0.793 nan 8.240 nan 0.000 0.530 485 K N 0.210 120.470 120.400 -0.233 0.000 2.074 485 K HA -0.158 4.116 4.320 -0.076 0.000 0.209 485 K C 2.202 178.712 176.600 -0.150 0.000 1.048 485 K CA 1.886 57.908 56.287 -0.442 0.000 0.926 485 K CB -0.565 31.353 32.500 -0.970 0.000 0.713 485 K HN 0.741 nan 8.250 nan 0.000 0.444 486 S N -1.391 114.247 115.700 -0.104 0.000 2.603 486 S HA 0.145 4.569 4.470 -0.076 0.000 0.220 486 S C 1.126 175.740 174.600 0.023 0.000 0.967 486 S CA 0.390 58.565 58.200 -0.042 0.000 0.920 486 S CB 0.436 63.609 63.200 -0.045 0.000 0.773 486 S HN 0.561 nan 8.310 nan 0.000 0.529 487 G N 1.213 110.064 108.800 0.085 0.000 2.144 487 G HA2 -0.246 3.668 3.960 -0.076 0.000 0.218 487 G HA3 -0.246 3.668 3.960 -0.076 0.000 0.218 487 G C -0.110 174.921 174.900 0.218 0.000 0.988 487 G CA 0.026 45.237 45.100 0.184 0.000 0.659 487 G HN 0.667 nan 8.290 nan 0.000 0.522 488 K N 1.067 121.547 120.400 0.132 0.000 2.368 488 K HA 0.334 4.608 4.320 -0.076 0.000 0.282 488 K C 0.390 177.004 176.600 0.022 0.000 1.035 488 K CA -0.137 56.196 56.287 0.077 0.000 0.973 488 K CB 0.254 32.792 32.500 0.063 0.000 0.957 488 K HN 0.254 nan 8.250 nan 0.000 0.474 489 K N 3.878 124.195 120.400 -0.138 0.000 2.144 489 K HA 0.266 4.540 4.320 -0.076 0.000 0.270 489 K C -0.516 176.011 176.600 -0.121 0.000 1.005 489 K CA -0.481 55.544 56.287 -0.437 0.000 0.932 489 K CB 0.562 32.746 32.500 -0.527 0.000 1.021 489 K HN 0.435 nan 8.250 nan 0.000 0.462 490 F N -1.321 118.437 119.950 -0.320 0.000 2.613 490 F HA 0.474 4.955 4.527 -0.077 0.000 0.310 490 F C -1.420 174.267 175.800 -0.189 0.000 1.085 490 F CA -1.548 56.362 58.000 -0.151 0.000 0.945 490 F CB 0.529 39.495 39.000 -0.057 0.000 1.298 490 F HN 0.408 nan 8.300 nan 0.000 0.455 491 W N 2.251 123.597 121.300 0.077 0.000 2.272 491 W HA 0.415 5.028 4.660 -0.079 0.000 0.318 491 W C 0.001 176.623 176.519 0.171 0.000 1.255 491 W CA 0.109 57.474 57.345 0.034 0.000 1.200 491 W CB 0.968 30.465 29.460 0.062 0.000 1.170 491 W HN 0.570 nan 8.180 nan 0.000 0.549 492 N N 3.872 122.777 118.700 0.342 0.000 2.483 492 N HA 0.190 4.884 4.740 -0.076 0.000 0.267 492 N C -1.917 173.806 175.510 0.355 0.000 0.998 492 N CA -0.701 52.561 53.050 0.355 0.000 0.918 492 N CB 0.927 39.535 38.487 0.202 0.000 1.215 492 N HN 0.366 nan 8.380 nan 0.000 0.500 493 L N 5.097 126.512 121.223 0.319 0.000 2.295 493 L HA 0.510 4.804 4.340 -0.076 0.000 0.288 493 L C -1.298 175.761 176.870 0.317 0.000 1.079 493 L CA -0.294 54.701 54.840 0.257 0.000 0.830 493 L CB -0.466 41.682 42.059 0.148 0.000 1.200 493 L HN 0.429 nan 8.230 nan 0.000 0.438 494 F N 5.064 125.112 119.950 0.163 0.000 2.482 494 F HA 0.491 4.975 4.527 -0.072 0.000 0.331 494 F C -0.994 174.916 175.800 0.183 0.000 1.115 494 F CA -0.582 57.516 58.000 0.165 0.000 0.955 494 F CB 1.019 40.094 39.000 0.126 0.000 1.136 494 F HN 0.667 nan 8.300 nan 0.000 0.452 495 H N 5.803 124.444 119.070 -0.715 0.000 2.609 495 H HA 0.614 5.122 4.556 -0.079 0.000 0.344 495 H C -1.948 172.843 175.328 -0.894 0.000 1.040 495 H CA -0.769 54.888 56.048 -0.652 0.000 1.216 495 H CB 1.699 31.307 29.762 -0.255 0.000 1.529 495 H HN 0.813 nan 8.280 nan 0.000 0.519 496 L N 5.116 125.606 121.223 -1.222 0.000 2.329 496 L HA 0.476 4.770 4.340 -0.076 0.000 0.279 496 L C -1.291 175.210 176.870 -0.615 0.000 1.014 496 L CA -0.173 54.251 54.840 -0.694 0.000 0.814 496 L CB 1.383 43.250 42.059 -0.321 0.000 1.257 496 L HN 0.897 nan 8.230 nan 0.000 0.424 497 Q N 4.238 123.916 119.800 -0.203 0.000 2.391 497 Q HA 0.625 4.919 4.340 -0.076 0.000 0.279 497 Q C -2.974 173.069 176.000 0.071 0.000 1.028 497 Q CA -2.046 53.728 55.803 -0.048 0.000 0.836 497 Q CB 2.042 30.771 28.738 -0.016 0.000 1.414 497 Q HN 0.344 nan 8.270 nan 0.000 0.397 498 P HA 0.091 nan 4.420 nan 0.000 0.275 498 P C -1.000 176.209 177.300 -0.151 0.000 1.228 498 P CA -0.208 62.748 63.100 -0.239 0.000 0.786 498 P CB 0.747 32.276 31.700 -0.285 0.000 0.927 499 M N 3.181 122.671 119.600 -0.184 0.000 2.227 499 M HA 0.325 4.759 4.480 -0.076 0.000 0.335 499 M C -0.340 175.882 176.300 -0.130 0.000 1.053 499 M CA -0.532 54.717 55.300 -0.085 0.000 0.973 499 M CB 1.154 33.767 32.600 0.022 0.000 1.623 499 M HN 0.286 nan 8.290 nan 0.000 0.434 500 R N 2.117 122.560 120.500 -0.095 0.000 2.668 500 R HA 0.394 4.688 4.340 -0.076 0.000 0.279 500 R C -0.604 175.651 176.300 -0.076 0.000 0.976 500 R CA -0.841 55.198 56.100 -0.101 0.000 0.978 500 R CB 1.270 31.522 30.300 -0.080 0.000 1.133 500 R HN 0.689 nan 8.270 nan 0.000 0.484 501 D N -0.022 120.328 120.400 -0.084 0.000 2.469 501 D HA -0.085 4.509 4.640 -0.076 0.000 0.278 501 D C 0.724 176.997 176.300 -0.045 0.000 1.231 501 D CA -0.402 53.561 54.000 -0.062 0.000 1.075 501 D CB 0.305 41.060 40.800 -0.075 0.000 1.121 501 D HN 0.585 nan 8.370 nan 0.000 0.571 502 Q N -1.080 118.700 119.800 -0.034 0.000 2.488 502 Q HA -0.049 4.246 4.340 -0.076 0.000 0.211 502 Q C 0.721 176.706 176.000 -0.027 0.000 0.967 502 Q CA 0.857 56.644 55.803 -0.026 0.000 0.926 502 Q CB -0.206 28.520 28.738 -0.019 0.000 0.992 502 Q HN 0.384 nan 8.270 nan 0.000 0.506 503 K N -0.060 120.321 120.400 -0.032 0.000 2.358 503 K HA 0.222 4.496 4.320 -0.076 0.000 0.197 503 K C 0.621 177.200 176.600 -0.034 0.000 1.025 503 K CA 0.346 56.615 56.287 -0.030 0.000 1.104 503 K CB 0.895 33.377 32.500 -0.030 0.000 0.855 503 K HN 0.382 nan 8.250 nan 0.000 0.531 504 G N 2.090 110.866 108.800 -0.041 0.000 2.159 504 G HA2 -0.198 3.716 3.960 -0.076 0.000 0.256 504 G HA3 -0.198 3.716 3.960 -0.076 0.000 0.256 504 G C -0.461 174.404 174.900 -0.058 0.000 0.977 504 G CA -0.034 45.039 45.100 -0.045 0.000 0.652 504 G HN 0.284 nan 8.290 nan 0.000 0.531 505 D N 0.067 120.426 120.400 -0.068 0.000 2.264 505 D HA 0.448 5.042 4.640 -0.076 0.000 0.249 505 D C 0.803 177.026 176.300 -0.129 0.000 1.070 505 D CA -0.293 53.656 54.000 -0.084 0.000 0.912 505 D CB 1.898 42.653 40.800 -0.076 0.000 1.193 505 D HN 0.068 nan 8.370 nan 0.000 0.427 506 V N 2.339 122.160 119.914 -0.155 0.000 2.521 506 V HA -0.013 4.061 4.120 -0.076 0.000 0.286 506 V C 1.357 177.282 176.094 -0.282 0.000 1.034 506 V CA 0.461 62.610 62.300 -0.252 0.000 1.045 506 V CB 1.237 32.865 31.823 -0.326 0.000 0.974 506 V HN 0.574 nan 8.190 nan 0.000 0.480 507 Q N 3.783 123.368 119.800 -0.359 0.000 2.462 507 Q HA 0.195 4.489 4.340 -0.076 0.000 0.224 507 Q C -0.591 174.957 176.000 -0.754 0.000 0.911 507 Q CA 0.437 55.911 55.803 -0.549 0.000 0.925 507 Q CB 0.654 29.040 28.738 -0.588 0.000 1.063 507 Q HN 0.719 nan 8.270 nan 0.000 0.572 508 Y N -1.529 118.679 120.300 -0.153 0.000 2.609 508 Y HA 0.463 4.967 4.550 -0.076 0.000 0.342 508 Y C -1.191 174.559 175.900 -0.250 0.000 1.058 508 Y CA -1.344 56.705 58.100 -0.084 0.000 1.055 508 Y CB 1.329 39.799 38.460 0.018 0.000 1.292 508 Y HN -0.086 nan 8.280 nan 0.000 0.476 509 F N 1.664 121.745 119.950 0.219 0.000 2.469 509 F HA 0.634 5.114 4.527 -0.079 0.000 0.332 509 F C -0.306 175.567 175.800 0.123 0.000 1.103 509 F CA -0.671 57.404 58.000 0.125 0.000 0.979 509 F CB 1.201 40.256 39.000 0.091 0.000 1.137 509 F HN 0.104 nan 8.300 nan 0.000 0.463 510 I N 1.998 122.721 120.570 0.254 0.000 2.377 510 I HA 0.581 4.705 4.170 -0.076 0.000 0.293 510 I C 0.201 176.413 176.117 0.158 0.000 0.987 510 I CA -0.483 60.920 61.300 0.171 0.000 1.185 510 I CB 1.669 39.712 38.000 0.072 0.000 1.341 510 I HN 0.680 nan 8.210 nan 0.000 0.455 511 G N 5.317 114.239 108.800 0.204 0.000 2.609 511 G HA2 0.634 4.548 3.960 -0.076 0.000 0.308 511 G HA3 0.634 4.548 3.960 -0.076 0.000 0.308 511 G C -1.273 173.794 174.900 0.279 0.000 1.369 511 G CA -0.342 44.904 45.100 0.243 0.000 0.958 511 G HN 0.330 nan 8.290 nan 0.000 0.499 512 V N 2.141 122.169 119.914 0.190 0.000 2.495 512 V HA 0.495 4.569 4.120 -0.076 0.000 0.298 512 V C -0.603 175.694 176.094 0.339 0.000 1.031 512 V CA -0.793 61.665 62.300 0.264 0.000 0.871 512 V CB 1.696 33.626 31.823 0.177 0.000 0.988 512 V HN 0.769 nan 8.190 nan 0.000 0.432 513 Q N 3.481 123.514 119.800 0.388 0.000 2.333 513 Q HA 0.686 4.981 4.340 -0.076 0.000 0.267 513 Q C -1.089 175.085 176.000 0.290 0.000 1.012 513 Q CA -0.386 55.665 55.803 0.413 0.000 0.824 513 Q CB 2.415 31.437 28.738 0.473 0.000 1.290 513 Q HN 0.615 nan 8.270 nan 0.000 0.449 514 L N 3.921 125.300 121.223 0.261 0.000 2.316 514 L HA 0.442 4.736 4.340 -0.076 0.000 0.280 514 L C -1.153 175.846 176.870 0.214 0.000 1.006 514 L CA -0.459 54.494 54.840 0.188 0.000 0.836 514 L CB 0.923 43.065 42.059 0.138 0.000 1.221 514 L HN 0.641 nan 8.230 nan 0.000 0.418 515 D N 3.225 123.724 120.400 0.166 0.000 2.255 515 D HA 0.616 5.211 4.640 -0.076 0.000 0.249 515 D C -0.061 176.343 176.300 0.173 0.000 1.078 515 D CA -0.325 53.792 54.000 0.196 0.000 0.896 515 D CB 2.127 42.895 40.800 -0.054 0.000 1.194 515 D HN 0.641 nan 8.370 nan 0.000 0.429 516 G N -0.616 108.339 108.800 0.259 0.000 2.721 516 G HA2 0.423 4.337 3.960 -0.076 0.000 0.296 516 G HA3 0.423 4.337 3.960 -0.076 0.000 0.296 516 G C 0.304 175.364 174.900 0.266 0.000 1.383 516 G CA -0.279 44.940 45.100 0.198 0.000 0.788 516 G HN 0.466 nan 8.290 nan 0.000 0.500 517 T N -2.903 111.766 114.554 0.191 0.000 3.040 517 T HA 0.341 4.645 4.350 -0.076 0.000 0.250 517 T C 0.470 175.324 174.700 0.255 0.000 1.058 517 T CA 0.833 63.064 62.100 0.218 0.000 0.988 517 T CB -0.180 68.760 68.868 0.121 0.000 0.993 517 T HN 0.799 nan 8.240 nan 0.000 0.519 518 E N 0.181 120.422 120.200 0.068 0.000 2.433 518 E HA 0.349 4.653 4.350 -0.076 0.000 0.278 518 E C -1.418 174.686 176.600 -0.828 0.000 0.976 518 E CA -1.098 55.125 56.400 -0.295 0.000 0.793 518 E CB 0.544 30.155 29.700 -0.148 0.000 1.311 518 E HN 0.273 nan 8.360 nan 0.000 0.460 519 H N 0.767 118.964 119.070 -1.456 0.000 2.929 519 H HA 0.295 4.806 4.556 -0.074 0.000 0.317 519 H C -0.176 174.833 175.328 -0.532 0.000 1.031 519 H CA 0.080 55.380 56.048 -1.247 0.000 1.466 519 H CB 0.702 29.721 29.762 -1.237 0.000 1.482 519 H HN 0.495 nan 8.280 nan 0.000 0.561 520 V N 3.798 123.279 119.914 -0.722 0.000 2.834 520 V HA 0.688 4.762 4.120 -0.076 0.000 0.313 520 V C -0.073 175.780 176.094 -0.403 0.000 1.060 520 V CA -0.943 61.118 62.300 -0.398 0.000 0.989 520 V CB 1.721 33.399 31.823 -0.241 0.000 1.041 520 V HN 1.031 nan 8.190 nan 0.000 0.459 521 R N 0.246 120.637 120.500 -0.183 0.000 2.831 521 R HA 0.628 4.922 4.340 -0.076 0.000 0.266 521 R C -0.508 175.753 176.300 -0.065 0.000 1.051 521 R CA -0.515 55.526 56.100 -0.098 0.000 0.943 521 R CB 0.898 31.184 30.300 -0.022 0.000 1.228 521 R HN 0.691 nan 8.270 nan 0.000 0.467 522 D N -0.130 120.246 120.400 -0.039 0.000 3.740 522 D HA -0.388 4.206 4.640 -0.076 0.000 0.147 522 D C 1.303 177.584 176.300 -0.033 0.000 0.885 522 D CA 2.385 56.368 54.000 -0.028 0.000 1.051 522 D CB -1.250 39.538 40.800 -0.020 0.000 0.480 522 D HN 0.648 nan 8.370 nan 0.000 0.469 523 A N 0.720 123.523 122.820 -0.029 0.000 1.902 523 A HA 0.136 4.410 4.320 -0.076 0.000 0.217 523 A C 2.309 179.873 177.584 -0.033 0.000 1.181 523 A CA 3.730 55.751 52.037 -0.027 0.000 0.623 523 A CB -0.842 18.145 19.000 -0.021 0.000 0.818 523 A HN 0.694 nan 8.150 nan 0.000 0.443 524 A N -0.664 122.132 122.820 -0.041 0.000 1.933 524 A HA -0.161 4.113 4.320 -0.076 0.000 0.218 524 A C 2.076 179.626 177.584 -0.056 0.000 1.175 524 A CA 1.691 53.700 52.037 -0.046 0.000 0.628 524 A CB -0.430 18.536 19.000 -0.056 0.000 0.814 524 A HN 0.588 nan 8.150 nan 0.000 0.444 525 E N -0.095 120.062 120.200 -0.072 0.000 2.047 525 E HA -0.235 4.070 4.350 -0.076 0.000 0.191 525 E C 2.276 178.847 176.600 -0.048 0.000 0.987 525 E CA 1.392 57.745 56.400 -0.078 0.000 0.799 525 E CB -0.137 29.504 29.700 -0.099 0.000 0.752 525 E HN 0.429 nan 8.360 nan 0.000 0.449 526 R N 1.392 121.868 120.500 -0.039 0.000 2.083 526 R HA -0.135 4.159 4.340 -0.076 0.000 0.237 526 R C 1.965 178.247 176.300 -0.030 0.000 1.137 526 R CA 2.176 58.257 56.100 -0.031 0.000 0.951 526 R CB -0.449 29.835 30.300 -0.026 0.000 0.851 526 R HN 0.215 nan 8.270 nan 0.000 0.434 527 E N -1.134 119.049 120.200 -0.028 0.000 2.106 527 E HA -0.064 4.241 4.350 -0.076 0.000 0.192 527 E C 1.862 178.449 176.600 -0.021 0.000 0.984 527 E CA 1.047 57.433 56.400 -0.023 0.000 0.806 527 E CB -0.248 29.441 29.700 -0.018 0.000 0.750 527 E HN 0.620 nan 8.360 nan 0.000 0.458 528 G N 0.982 109.769 108.800 -0.021 0.000 2.402 528 G HA2 -0.219 3.695 3.960 -0.076 0.000 0.216 528 G HA3 -0.219 3.695 3.960 -0.076 0.000 0.216 528 G C 1.737 176.627 174.900 -0.017 0.000 1.162 528 G CA 0.620 45.714 45.100 -0.010 0.000 0.777 528 G HN 0.116 nan 8.290 nan 0.000 0.539 529 V N 0.992 120.887 119.914 -0.031 0.000 2.427 529 V HA -0.168 3.906 4.120 -0.076 0.000 0.248 529 V C 2.866 178.913 176.094 -0.078 0.000 1.051 529 V CA 1.895 64.163 62.300 -0.054 0.000 1.048 529 V CB -0.413 31.381 31.823 -0.047 0.000 0.666 529 V HN 0.358 nan 8.190 nan 0.000 0.456 530 M N -0.729 118.837 119.600 -0.057 0.000 2.080 530 M HA -0.221 4.214 4.480 -0.076 0.000 0.260 530 M C 2.204 178.470 176.300 -0.057 0.000 1.068 530 M CA 1.943 57.209 55.300 -0.057 0.000 1.109 530 M CB -0.541 32.036 32.600 -0.039 0.000 1.342 530 M HN 0.352 nan 8.290 nan 0.000 0.405 531 L N 1.180 122.380 121.223 -0.038 0.000 2.027 531 L HA -0.128 4.166 4.340 -0.076 0.000 0.206 531 L C 2.243 179.094 176.870 -0.032 0.000 1.074 531 L CA 1.704 56.529 54.840 -0.024 0.000 0.745 531 L CB -0.631 41.427 42.059 -0.001 0.000 0.898 531 L HN 0.417 nan 8.230 nan 0.000 0.433 532 I N -3.698 116.848 120.570 -0.040 0.000 2.439 532 I HA -0.178 3.946 4.170 -0.076 0.000 0.251 532 I C 2.150 178.186 176.117 -0.136 0.000 1.139 532 I CA 1.176 62.451 61.300 -0.042 0.000 1.438 532 I CB -0.618 37.383 38.000 0.002 0.000 1.085 532 I HN 0.167 nan 8.210 nan 0.000 0.427 533 K N 1.513 121.781 120.400 -0.220 0.000 2.062 533 K HA -0.149 4.125 4.320 -0.076 0.000 0.205 533 K C 2.165 178.675 176.600 -0.150 0.000 1.051 533 K CA 1.295 57.402 56.287 -0.300 0.000 0.941 533 K CB -0.128 32.194 32.500 -0.297 0.000 0.719 533 K HN 0.145 nan 8.250 nan 0.000 0.440 534 K N 1.223 121.563 120.400 -0.101 0.000 2.097 534 K HA -0.087 4.187 4.320 -0.076 0.000 0.206 534 K C 1.864 178.427 176.600 -0.062 0.000 1.049 534 K CA 1.819 58.065 56.287 -0.068 0.000 0.933 534 K CB -0.513 31.957 32.500 -0.050 0.000 0.717 534 K HN -0.029 nan 8.250 nan 0.000 0.442 535 T N 0.328 114.849 114.554 -0.054 0.000 2.708 535 T HA -0.080 4.225 4.350 -0.076 0.000 0.266 535 T C 1.805 176.457 174.700 -0.081 0.000 1.037 535 T CA 1.439 63.510 62.100 -0.049 0.000 1.146 535 T CB -0.524 68.342 68.868 -0.002 0.000 0.865 535 T HN 0.389 nan 8.240 nan 0.000 0.435 536 A N 1.569 124.355 122.820 -0.056 0.000 1.940 536 A HA -0.167 4.107 4.320 -0.076 0.000 0.219 536 A C 2.175 179.723 177.584 -0.060 0.000 1.176 536 A CA 1.764 53.781 52.037 -0.033 0.000 0.631 536 A CB -0.568 18.480 19.000 0.081 0.000 0.814 536 A HN 0.589 nan 8.150 nan 0.000 0.446 537 E N -0.061 120.103 120.200 -0.060 0.000 2.077 537 E HA -0.181 4.123 4.350 -0.076 0.000 0.193 537 E C 1.750 178.305 176.600 -0.075 0.000 0.989 537 E CA 1.197 57.563 56.400 -0.057 0.000 0.800 537 E CB -0.196 29.474 29.700 -0.051 0.000 0.746 537 E HN 0.578 nan 8.360 nan 0.000 0.452 538 N N 0.696 119.342 118.700 -0.090 0.000 2.188 538 N HA -0.116 4.578 4.740 -0.076 0.000 0.184 538 N C 1.691 177.110 175.510 -0.153 0.000 1.018 538 N CA 0.885 53.874 53.050 -0.102 0.000 0.858 538 N CB -0.087 38.344 38.487 -0.093 0.000 0.989 538 N HN 0.152 nan 8.380 nan 0.000 0.426 539 I N 1.057 121.495 120.570 -0.220 0.000 2.439 539 I HA -0.148 3.977 4.170 -0.076 0.000 0.251 539 I C 1.912 177.909 176.117 -0.200 0.000 1.139 539 I CA 0.888 61.993 61.300 -0.326 0.000 1.438 539 I CB -1.200 36.470 38.000 -0.551 0.000 1.085 539 I HN 0.101 nan 8.210 nan 0.000 0.427 540 D N 1.078 121.403 120.400 -0.126 0.000 2.104 540 D HA -0.217 4.377 4.640 -0.076 0.000 0.194 540 D C 2.073 178.334 176.300 -0.065 0.000 0.994 540 D CA 1.334 55.292 54.000 -0.071 0.000 0.830 540 D CB 0.266 41.040 40.800 -0.044 0.000 0.959 540 D HN 0.180 nan 8.370 nan 0.000 0.452 541 E N 0.049 120.206 120.200 -0.072 0.000 2.077 541 E HA -0.162 4.142 4.350 -0.076 0.000 0.193 541 E C 2.188 178.746 176.600 -0.069 0.000 0.989 541 E CA 1.025 57.390 56.400 -0.059 0.000 0.800 541 E CB -0.443 29.224 29.700 -0.056 0.000 0.746 541 E HN 0.415 nan 8.360 nan 0.000 0.452 542 A N 1.445 124.204 122.820 -0.101 0.000 1.933 542 A HA -0.073 4.202 4.320 -0.076 0.000 0.218 542 A C 2.350 179.863 177.584 -0.119 0.000 1.175 542 A CA 1.905 53.872 52.037 -0.116 0.000 0.628 542 A CB -0.423 18.481 19.000 -0.159 0.000 0.814 542 A HN 0.255 nan 8.150 nan 0.000 0.444 543 A N -0.565 122.185 122.820 -0.117 0.000 2.119 543 A HA 0.000 4.275 4.320 -0.076 0.000 0.216 543 A C 1.936 179.521 177.584 0.002 0.000 1.152 543 A CA 1.164 53.147 52.037 -0.091 0.000 0.708 543 A CB -0.319 18.641 19.000 -0.066 0.000 0.805 543 A HN 0.512 nan 8.150 nan 0.000 0.460 544 K N 0.150 120.548 120.400 -0.004 0.000 2.152 544 K HA -0.190 4.084 4.320 -0.076 0.000 0.206 544 K C 1.305 177.922 176.600 0.028 0.000 1.048 544 K CA 1.661 57.959 56.287 0.019 0.000 0.933 544 K CB -0.079 32.418 32.500 -0.004 0.000 0.721 544 K HN 0.888 nan 8.250 nan 0.000 0.447 545 E N 0.305 120.509 120.200 0.007 0.000 2.499 545 E HA 0.138 4.442 4.350 -0.076 0.000 0.199 545 E C 0.251 176.863 176.600 0.019 0.000 1.016 545 E CA -0.240 56.168 56.400 0.013 0.000 0.933 545 E CB 0.088 29.786 29.700 -0.004 0.000 1.050 545 E HN 0.053 nan 8.360 nan 0.000 0.462 546 L N 0.000 121.241 121.223 0.030 0.000 2.949 546 L HA 0.000 4.294 4.340 -0.076 0.000 0.249 546 L CA 0.000 54.862 54.840 0.036 0.000 0.813 546 L CB 0.000 42.032 42.059 -0.045 0.000 0.961 546 L HN 0.000 nan 8.230 nan 0.000 0.502