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 2v0w_1_A DATA FIRST_RESID 401 DATA SEQUENCE GEFLATTLER IEKNFVITDP RLPDNPIIFA SDSFLQLTEY SREEILGRNC DATA SEQUENCE RFLQGPETDR ATVRKIRDAI DNQTEVTVQL INYTKSGKKF WNLFHLQPMR DATA SEQUENCE DQKGDVQYFI GVQLDGTEHV RDAAEREGVM LIKKTAENID EAAKEL 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 401 G HA2 0.000 nan 3.960 nan 0.000 0.244 401 G HA3 0.000 3.903 3.960 -0.096 0.000 0.244 401 G C 0.000 174.913 174.900 0.022 0.000 0.946 401 G CA 0.000 45.115 45.100 0.026 0.000 0.502 402 E N -0.221 120.001 120.200 0.036 0.000 2.373 402 E HA 0.448 4.740 4.350 -0.096 0.000 0.263 402 E C -0.550 176.120 176.600 0.117 0.000 1.073 402 E CA -0.319 56.069 56.400 -0.019 0.000 0.894 402 E CB 0.594 30.298 29.700 0.006 0.000 1.008 402 E HN 0.454 nan 8.360 nan 0.000 0.420 403 F N -0.350 119.608 119.950 0.014 0.000 2.576 403 F HA -0.248 4.221 4.527 -0.097 0.000 0.316 403 F C 0.264 176.083 175.800 0.032 0.000 1.063 403 F CA -0.103 57.909 58.000 0.019 0.000 1.093 403 F CB -1.662 37.344 39.000 0.010 0.000 1.399 403 F HN 0.352 nan 8.300 nan 0.000 0.819 404 L N 1.551 122.843 121.223 0.115 0.000 2.525 404 L HA 0.249 4.531 4.340 -0.096 0.000 0.278 404 L C 1.241 178.191 176.870 0.134 0.000 1.218 404 L CA 0.206 55.105 54.840 0.098 0.000 0.878 404 L CB 0.275 42.366 42.059 0.053 0.000 1.127 404 L HN 0.614 nan 8.230 nan 0.000 0.492 405 A N 2.673 125.561 122.820 0.114 0.000 2.548 405 A HA 0.289 4.552 4.320 -0.096 0.000 0.247 405 A C 0.733 178.384 177.584 0.112 0.000 1.067 405 A CA -0.079 52.027 52.037 0.116 0.000 0.757 405 A CB -0.218 18.832 19.000 0.083 0.000 0.996 405 A HN 0.795 nan 8.150 nan 0.000 0.504 406 T N 0.580 115.218 114.554 0.141 0.000 2.766 406 T HA 0.227 4.520 4.350 -0.096 0.000 0.295 406 T C 1.347 176.084 174.700 0.062 0.000 1.024 406 T CA 0.387 62.553 62.100 0.110 0.000 1.018 406 T CB 0.273 69.220 68.868 0.131 0.000 1.002 406 T HN 0.551 nan 8.240 nan 0.000 0.532 407 T N 0.867 115.443 114.554 0.037 0.000 2.759 407 T HA -0.105 4.187 4.350 -0.096 0.000 0.269 407 T C 1.878 176.595 174.700 0.028 0.000 1.042 407 T CA 1.363 63.480 62.100 0.028 0.000 1.140 407 T CB -0.530 68.347 68.868 0.015 0.000 0.864 407 T HN 0.528 nan 8.240 nan 0.000 0.455 408 L N 1.478 122.694 121.223 -0.011 0.000 2.013 408 L HA -0.138 4.145 4.340 -0.096 0.000 0.212 408 L C 2.205 179.173 176.870 0.163 0.000 1.073 408 L CA 1.898 56.741 54.840 0.005 0.000 0.753 408 L CB -0.474 41.470 42.059 -0.191 0.000 0.890 408 L HN 0.249 nan 8.230 nan 0.000 0.432 409 E N -0.913 119.339 120.200 0.087 0.000 2.418 409 E HA -0.130 4.162 4.350 -0.096 0.000 0.197 409 E C 1.928 178.559 176.600 0.052 0.000 1.026 409 E CA 0.420 56.848 56.400 0.046 0.000 0.862 409 E CB 0.020 29.752 29.700 0.054 0.000 0.799 409 E HN 0.524 nan 8.360 nan 0.000 0.518 410 R N 0.295 120.845 120.500 0.083 0.000 2.300 410 R HA 0.169 4.452 4.340 -0.096 0.000 0.199 410 R C 0.421 176.782 176.300 0.101 0.000 0.920 410 R CA -0.146 55.999 56.100 0.075 0.000 1.046 410 R CB 0.166 30.501 30.300 0.058 0.000 0.984 410 R HN 0.089 nan 8.270 nan 0.000 0.493 411 I N 2.591 123.255 120.570 0.157 0.000 2.821 411 I HA -0.149 3.963 4.170 -0.096 0.000 0.294 411 I C 0.465 176.703 176.117 0.202 0.000 1.210 411 I CA 0.888 62.296 61.300 0.180 0.000 1.430 411 I CB 0.399 38.525 38.000 0.211 0.000 1.356 411 I HN 0.097 nan 8.210 nan 0.000 0.563 412 E N 7.162 127.441 120.200 0.130 0.000 2.515 412 E HA 0.106 4.398 4.350 -0.096 0.000 0.315 412 E C -0.641 176.037 176.600 0.130 0.000 1.523 412 E CA -0.008 56.457 56.400 0.108 0.000 1.704 412 E CB 0.047 29.789 29.700 0.068 0.000 1.395 412 E HN 0.290 nan 8.360 nan 0.000 0.490 413 K N 0.870 121.396 120.400 0.212 0.000 2.508 413 K HA 0.272 4.534 4.320 -0.096 0.000 0.260 413 K C -0.852 175.938 176.600 0.318 0.000 0.949 413 K CA -0.975 55.464 56.287 0.253 0.000 0.834 413 K CB 1.589 34.254 32.500 0.274 0.000 1.365 413 K HN -0.007 nan 8.250 nan 0.000 0.437 414 N N 2.540 121.405 118.700 0.275 0.000 2.437 414 N HA 0.302 4.984 4.740 -0.096 0.000 0.243 414 N C -1.216 174.519 175.510 0.376 0.000 1.041 414 N CA -0.049 53.158 53.050 0.262 0.000 0.940 414 N CB -0.294 38.329 38.487 0.228 0.000 1.133 414 N HN 0.470 nan 8.380 nan 0.000 0.506 415 F N 1.123 121.157 119.950 0.138 0.000 2.686 415 F HA 0.702 5.223 4.527 -0.009 0.000 0.311 415 F C -1.119 174.630 175.800 -0.086 0.000 1.128 415 F CA -1.230 56.810 58.000 0.067 0.000 0.946 415 F CB 0.583 39.616 39.000 0.055 0.000 1.336 415 F HN 0.031 nan 8.300 nan 0.000 0.457 416 V N -0.248 119.679 119.914 0.021 0.000 3.078 416 V HA 0.803 4.865 4.120 -0.096 0.000 0.311 416 V C -1.184 175.006 176.094 0.160 0.000 1.138 416 V CA -1.133 61.079 62.300 -0.147 0.000 1.007 416 V CB 1.933 33.489 31.823 -0.445 0.000 1.045 416 V HN 0.940 nan 8.190 nan 0.000 0.432 417 I N 2.323 122.978 120.570 0.142 0.000 2.509 417 I HA 0.696 4.809 4.170 -0.096 0.000 0.293 417 I C 0.131 176.306 176.117 0.096 0.000 1.020 417 I CA -0.315 61.081 61.300 0.161 0.000 1.088 417 I CB 2.481 40.573 38.000 0.153 0.000 1.267 417 I HN 1.032 nan 8.210 nan 0.000 0.430 418 T N 0.009 114.661 114.554 0.163 0.000 2.932 418 T HA 0.456 4.748 4.350 -0.096 0.000 0.289 418 T C -0.941 173.922 174.700 0.272 0.000 1.039 418 T CA -0.771 61.425 62.100 0.160 0.000 1.024 418 T CB 2.262 71.229 68.868 0.166 0.000 1.090 418 T HN 0.430 nan 8.240 nan 0.000 0.496 419 D N 1.971 122.507 120.400 0.228 0.000 2.461 419 D HA 0.361 4.943 4.640 -0.096 0.000 0.240 419 D C -1.699 174.724 176.300 0.206 0.000 1.094 419 D CA -2.583 51.590 54.000 0.288 0.000 0.868 419 D CB 1.853 42.791 40.800 0.229 0.000 1.062 419 D HN 0.219 nan 8.370 nan 0.000 0.530 420 P HA -0.022 nan 4.420 nan 0.000 0.234 420 P C 0.910 178.281 177.300 0.118 0.000 1.167 420 P CA 0.330 63.555 63.100 0.209 0.000 0.763 420 P CB 0.325 32.219 31.700 0.324 0.000 0.835 421 R N -0.859 119.694 120.500 0.088 0.000 2.276 421 R HA 0.146 4.429 4.340 -0.096 0.000 0.203 421 R C 1.253 177.582 176.300 0.048 0.000 1.017 421 R CA 0.294 56.426 56.100 0.053 0.000 1.010 421 R CB -0.264 30.055 30.300 0.032 0.000 0.900 421 R HN 0.297 nan 8.270 nan 0.000 0.469 422 L N 0.544 121.800 121.223 0.056 0.000 2.635 422 L HA 0.404 4.687 4.340 -0.096 0.000 0.250 422 L C -2.163 174.726 176.870 0.033 0.000 1.117 422 L CA -2.497 52.365 54.840 0.037 0.000 0.834 422 L CB 0.067 42.144 42.059 0.030 0.000 1.544 422 L HN -0.288 nan 8.230 nan 0.000 0.511 423 P HA 0.157 nan 4.420 nan 0.000 0.287 423 P C -0.667 176.643 177.300 0.015 0.000 1.294 423 P CA 0.263 63.373 63.100 0.016 0.000 0.776 423 P CB 0.603 32.308 31.700 0.008 0.000 0.889 424 D N 3.085 123.495 120.400 0.016 0.000 3.068 424 D HA -0.219 4.363 4.640 -0.096 0.000 0.218 424 D C -0.019 176.290 176.300 0.015 0.000 1.145 424 D CA 0.903 54.909 54.000 0.010 0.000 0.896 424 D CB -2.023 38.779 40.800 0.005 0.000 1.105 424 D HN 0.522 nan 8.370 nan 0.000 0.423 425 N N -1.370 117.351 118.700 0.036 0.000 2.688 425 N HA -0.134 4.548 4.740 -0.096 0.000 0.258 425 N C -2.564 172.972 175.510 0.045 0.000 1.016 425 N CA 1.186 54.272 53.050 0.059 0.000 0.747 425 N CB -0.016 38.493 38.487 0.038 0.000 0.895 425 N HN 0.358 nan 8.380 nan 0.000 0.543 426 P HA 0.229 nan 4.420 nan 0.000 0.279 426 P C 0.489 177.789 177.300 0.001 0.000 1.252 426 P CA -0.492 62.615 63.100 0.012 0.000 0.811 426 P CB 0.703 32.396 31.700 -0.011 0.000 1.035 427 I N 2.313 122.872 120.570 -0.017 0.000 2.618 427 I HA -0.029 4.084 4.170 -0.096 0.000 0.284 427 I C 1.795 177.830 176.117 -0.137 0.000 1.146 427 I CA 0.399 61.661 61.300 -0.063 0.000 1.425 427 I CB 0.077 38.036 38.000 -0.068 0.000 1.383 427 I HN 0.362 nan 8.210 nan 0.000 0.562 428 I N 1.940 122.397 120.570 -0.188 0.000 4.312 428 I HA 0.345 4.457 4.170 -0.096 0.000 0.324 428 I C -0.242 175.476 176.117 -0.666 0.000 1.298 428 I CA 0.150 61.209 61.300 -0.402 0.000 1.231 428 I CB 0.503 38.261 38.000 -0.404 0.000 1.152 428 I HN 0.159 nan 8.210 nan 0.000 0.421 429 F N 2.299 122.169 119.950 -0.133 0.000 2.556 429 F HA 0.828 5.309 4.527 -0.077 0.000 0.314 429 F C -0.160 175.512 175.800 -0.214 0.000 1.106 429 F CA -1.041 56.881 58.000 -0.130 0.000 0.911 429 F CB 2.124 41.082 39.000 -0.069 0.000 1.190 429 F HN -0.013 nan 8.300 nan 0.000 0.448 430 A N 1.707 124.491 122.820 -0.061 0.000 2.408 430 A HA 0.650 4.912 4.320 -0.096 0.000 0.295 430 A C -0.421 177.012 177.584 -0.252 0.000 1.040 430 A CA -0.680 51.194 52.037 -0.272 0.000 0.707 430 A CB 1.093 19.989 19.000 -0.174 0.000 1.235 430 A HN 0.807 nan 8.150 nan 0.000 0.418 431 S N 1.569 116.954 115.700 -0.526 0.000 2.593 431 S HA 0.178 4.590 4.470 -0.096 0.000 0.269 431 S C 0.338 174.895 174.600 -0.072 0.000 1.334 431 S CA 0.185 58.132 58.200 -0.423 0.000 1.015 431 S CB 0.641 63.404 63.200 -0.729 0.000 0.912 431 S HN 0.573 nan 8.310 nan 0.000 0.541 432 D N 1.551 121.939 120.400 -0.019 0.000 2.158 432 D HA -0.123 4.459 4.640 -0.096 0.000 0.197 432 D C 2.297 178.627 176.300 0.050 0.000 0.995 432 D CA 1.971 55.993 54.000 0.037 0.000 0.846 432 D CB -0.629 40.193 40.800 0.037 0.000 0.941 432 D HN 0.755 nan 8.370 nan 0.000 0.456 433 S N -0.127 115.600 115.700 0.046 0.000 2.383 433 S HA -0.174 4.239 4.470 -0.096 0.000 0.227 433 S C 2.062 176.706 174.600 0.072 0.000 1.026 433 S CA 0.406 58.637 58.200 0.051 0.000 0.981 433 S CB -0.900 62.339 63.200 0.065 0.000 0.818 433 S HN 0.272 nan 8.310 nan 0.000 0.472 434 F N 2.258 122.176 119.950 -0.053 0.000 2.095 434 F HA -0.062 4.407 4.527 -0.096 0.000 0.298 434 F C 1.849 177.659 175.800 0.017 0.000 1.104 434 F CA 1.183 59.169 58.000 -0.024 0.000 1.232 434 F CB -0.488 38.484 39.000 -0.046 0.000 0.987 434 F HN 0.129 nan 8.300 nan 0.000 0.475 435 L N 0.459 121.786 121.223 0.173 0.000 2.012 435 L HA -0.280 4.002 4.340 -0.096 0.000 0.210 435 L C 2.507 179.366 176.870 -0.019 0.000 1.073 435 L CA 1.962 56.860 54.840 0.096 0.000 0.748 435 L CB -1.255 40.875 42.059 0.120 0.000 0.891 435 L HN 0.237 nan 8.230 nan 0.000 0.431 436 Q N -1.263 118.521 119.800 -0.026 0.000 2.084 436 Q HA -0.231 4.052 4.340 -0.096 0.000 0.202 436 Q C 2.245 178.168 176.000 -0.129 0.000 0.978 436 Q CA 1.536 57.304 55.803 -0.059 0.000 0.844 436 Q CB -0.395 28.319 28.738 -0.039 0.000 0.898 436 Q HN 0.378 nan 8.270 nan 0.000 0.426 437 L N 0.715 121.820 121.223 -0.196 0.000 2.017 437 L HA -0.150 4.132 4.340 -0.096 0.000 0.208 437 L C 2.360 179.016 176.870 -0.356 0.000 1.073 437 L CA 2.459 57.100 54.840 -0.331 0.000 0.745 437 L CB -0.833 40.969 42.059 -0.428 0.000 0.894 437 L HN 0.304 nan 8.230 nan 0.000 0.432 438 T N -4.568 109.790 114.554 -0.327 0.000 3.067 438 T HA 0.044 4.337 4.350 -0.096 0.000 0.261 438 T C 0.953 175.604 174.700 -0.081 0.000 1.110 438 T CA 0.619 62.629 62.100 -0.150 0.000 1.113 438 T CB -0.269 68.489 68.868 -0.183 0.000 0.917 438 T HN 0.583 nan 8.240 nan 0.000 0.499 439 E N -0.937 119.186 120.200 -0.128 0.000 3.801 439 E HA -0.184 4.108 4.350 -0.096 0.000 0.319 439 E C -0.970 175.494 176.600 -0.227 0.000 0.784 439 E CA 0.559 56.853 56.400 -0.175 0.000 1.183 439 E CB -2.084 27.482 29.700 -0.224 0.000 1.601 439 E HN 0.705 nan 8.360 nan 0.000 0.441 440 Y N 1.234 121.533 120.300 -0.003 0.000 2.307 440 Y HA 0.294 4.786 4.550 -0.097 0.000 0.324 440 Y C 1.307 177.224 175.900 0.027 0.000 1.238 440 Y CA -0.067 58.044 58.100 0.017 0.000 1.280 440 Y CB 1.015 39.502 38.460 0.045 0.000 1.248 440 Y HN 0.003 nan 8.280 nan 0.000 0.508 441 S N 1.680 117.485 115.700 0.174 0.000 2.632 441 S HA 0.249 4.661 4.470 -0.096 0.000 0.267 441 S C 1.212 175.897 174.600 0.142 0.000 1.276 441 S CA -0.765 57.513 58.200 0.129 0.000 0.998 441 S CB 1.276 64.534 63.200 0.098 0.000 0.953 441 S HN 0.851 nan 8.310 nan 0.000 0.547 442 R N 0.548 121.122 120.500 0.124 0.000 2.096 442 R HA -0.139 4.143 4.340 -0.096 0.000 0.235 442 R C 2.265 178.564 176.300 -0.001 0.000 1.127 442 R CA 1.827 57.977 56.100 0.083 0.000 0.968 442 R CB -0.487 29.876 30.300 0.105 0.000 0.861 442 R HN 0.940 nan 8.270 nan 0.000 0.440 443 E N 0.503 120.759 120.200 0.092 0.000 2.153 443 E HA -0.210 4.083 4.350 -0.096 0.000 0.194 443 E C 1.231 177.817 176.600 -0.023 0.000 0.988 443 E CA 1.517 57.965 56.400 0.081 0.000 0.811 443 E CB 0.106 29.948 29.700 0.237 0.000 0.746 443 E HN 0.480 nan 8.360 nan 0.000 0.466 444 E N -0.423 119.777 120.200 -0.001 0.000 2.418 444 E HA -0.064 4.229 4.350 -0.096 0.000 0.197 444 E C 1.634 178.087 176.600 -0.244 0.000 1.026 444 E CA 0.551 56.914 56.400 -0.062 0.000 0.862 444 E CB 0.221 29.970 29.700 0.082 0.000 0.799 444 E HN 0.446 nan 8.360 nan 0.000 0.518 445 I N 0.145 120.605 120.570 -0.184 0.000 3.300 445 I HA 0.005 4.118 4.170 -0.096 0.000 0.279 445 I C 0.648 176.670 176.117 -0.159 0.000 1.172 445 I CA -0.082 61.108 61.300 -0.184 0.000 1.431 445 I CB 0.416 38.476 38.000 0.101 0.000 1.240 445 I HN -0.055 nan 8.210 nan 0.000 0.453 446 L N 1.946 123.039 121.223 -0.216 0.000 2.490 446 L HA 0.105 4.388 4.340 -0.096 0.000 0.274 446 L C 1.340 178.077 176.870 -0.222 0.000 1.201 446 L CA 0.859 55.529 54.840 -0.282 0.000 0.869 446 L CB -0.090 41.648 42.059 -0.535 0.000 1.123 446 L HN 0.551 nan 8.230 nan 0.000 0.484 447 G N 2.497 111.194 108.800 -0.171 0.000 2.184 447 G HA2 -0.275 3.628 3.960 -0.096 0.000 0.264 447 G HA3 -0.275 3.628 3.960 -0.096 0.000 0.264 447 G C 0.328 175.186 174.900 -0.070 0.000 0.975 447 G CA -0.033 45.000 45.100 -0.112 0.000 0.642 447 G HN 0.618 nan 8.290 nan 0.000 0.536 448 R N 0.265 120.731 120.500 -0.055 0.000 2.532 448 R HA 0.408 4.691 4.340 -0.096 0.000 0.295 448 R C 0.175 176.538 176.300 0.105 0.000 0.968 448 R CA -0.854 55.251 56.100 0.009 0.000 0.916 448 R CB 0.792 31.050 30.300 -0.069 0.000 1.124 448 R HN 0.200 nan 8.270 nan 0.000 0.463 449 N N 1.133 119.891 118.700 0.097 0.000 2.492 449 N HA -0.057 4.626 4.740 -0.096 0.000 0.260 449 N C 0.403 175.971 175.510 0.097 0.000 1.215 449 N CA 0.003 53.093 53.050 0.067 0.000 0.923 449 N CB 0.854 39.354 38.487 0.023 0.000 1.092 449 N HN 0.606 nan 8.380 nan 0.000 0.448 450 C N 2.683 121.942 119.300 -0.068 0.000 2.466 450 C HA -0.043 4.360 4.460 -0.096 0.000 0.283 450 C C 2.278 176.969 174.990 -0.498 0.000 1.472 450 C CA 0.102 58.920 59.018 -0.334 0.000 1.765 450 C CB -1.461 26.120 27.740 -0.266 0.000 1.724 450 C HN 0.773 nan 8.230 nan 0.000 0.560 451 R N 1.906 122.258 120.500 -0.247 0.000 2.293 451 R HA -0.158 4.125 4.340 -0.096 0.000 0.219 451 R C 1.759 177.950 176.300 -0.182 0.000 1.091 451 R CA 1.758 57.735 56.100 -0.205 0.000 1.004 451 R CB -1.047 29.191 30.300 -0.104 0.000 0.865 451 R HN 0.596 nan 8.270 nan 0.000 0.469 452 F N 0.132 120.032 119.950 -0.083 0.000 2.494 452 F HA 0.057 4.526 4.527 -0.097 0.000 0.298 452 F C 1.367 177.137 175.800 -0.050 0.000 1.106 452 F CA 0.483 58.430 58.000 -0.088 0.000 1.452 452 F CB -0.255 38.658 39.000 -0.146 0.000 1.085 452 F HN -0.091 nan 8.300 nan 0.000 0.569 453 L N 0.125 121.052 121.223 -0.493 0.000 2.552 453 L HA 0.054 4.337 4.340 -0.096 0.000 0.227 453 L C 0.898 177.719 176.870 -0.082 0.000 1.146 453 L CA 0.309 55.016 54.840 -0.222 0.000 0.858 453 L CB -0.602 41.271 42.059 -0.310 0.000 0.969 453 L HN 0.288 nan 8.230 nan 0.000 0.451 454 Q N -0.610 119.124 119.800 -0.110 0.000 2.260 454 Q HA 0.556 4.839 4.340 -0.096 0.000 0.238 454 Q C 0.184 176.109 176.000 -0.125 0.000 0.948 454 Q CA -0.061 55.696 55.803 -0.077 0.000 0.895 454 Q CB 1.707 30.377 28.738 -0.115 0.000 1.218 454 Q HN 0.165 nan 8.270 nan 0.000 0.470 455 G N -0.027 108.673 108.800 -0.166 0.000 2.706 455 G HA2 0.303 4.205 3.960 -0.096 0.000 0.307 455 G HA3 0.303 4.205 3.960 -0.096 0.000 0.307 455 G C -2.433 172.310 174.900 -0.262 0.000 1.307 455 G CA -0.928 43.841 45.100 -0.552 0.000 0.790 455 G HN 0.323 nan 8.290 nan 0.000 0.503 456 P HA -0.058 nan 4.420 nan 0.000 0.216 456 P C 1.160 178.460 177.300 -0.001 0.000 1.154 456 P CA 1.393 64.436 63.100 -0.095 0.000 0.865 456 P CB 0.267 31.920 31.700 -0.078 0.000 0.789 457 E N -1.856 118.405 120.200 0.101 0.000 2.479 457 E HA 0.037 4.330 4.350 -0.096 0.000 0.193 457 E C -0.004 176.566 176.600 -0.051 0.000 1.049 457 E CA 0.104 56.517 56.400 0.023 0.000 0.870 457 E CB -0.266 29.430 29.700 -0.005 0.000 0.944 457 E HN 0.210 nan 8.360 nan 0.000 0.492 458 T N 2.009 116.553 114.554 -0.017 0.000 2.853 458 T HA -0.035 4.257 4.350 -0.096 0.000 0.298 458 T C -0.067 174.595 174.700 -0.063 0.000 0.978 458 T CA -0.056 61.993 62.100 -0.084 0.000 1.152 458 T CB 0.567 69.396 68.868 -0.065 0.000 0.914 458 T HN -0.018 nan 8.240 nan 0.000 0.539 459 D N 2.506 122.870 120.400 -0.059 0.000 2.358 459 D HA 0.055 4.637 4.640 -0.096 0.000 0.258 459 D C 1.115 177.410 176.300 -0.010 0.000 1.223 459 D CA -0.511 53.481 54.000 -0.013 0.000 0.886 459 D CB 0.660 41.478 40.800 0.030 0.000 1.120 459 D HN 0.237 nan 8.370 nan 0.000 0.482 460 R N 3.307 123.800 120.500 -0.012 0.000 2.189 460 R HA -0.021 4.262 4.340 -0.096 0.000 0.218 460 R C 1.702 178.001 176.300 -0.002 0.000 1.074 460 R CA 0.797 56.888 56.100 -0.015 0.000 0.991 460 R CB -0.855 29.434 30.300 -0.017 0.000 0.883 460 R HN 0.498 nan 8.270 nan 0.000 0.457 461 A N 0.469 123.295 122.820 0.010 0.000 1.933 461 A HA -0.129 4.134 4.320 -0.096 0.000 0.218 461 A C 2.108 179.710 177.584 0.030 0.000 1.175 461 A CA 1.953 54.001 52.037 0.019 0.000 0.628 461 A CB -0.675 18.340 19.000 0.025 0.000 0.814 461 A HN 0.278 nan 8.150 nan 0.000 0.444 462 T N -0.446 114.132 114.554 0.040 0.000 2.821 462 T HA -0.075 4.217 4.350 -0.096 0.000 0.267 462 T C 1.848 176.573 174.700 0.042 0.000 1.046 462 T CA 1.386 63.523 62.100 0.061 0.000 1.139 462 T CB -0.339 68.583 68.868 0.090 0.000 0.871 462 T HN 0.158 nan 8.240 nan 0.000 0.454 463 V N 1.488 121.407 119.914 0.008 0.000 2.407 463 V HA -0.158 3.905 4.120 -0.096 0.000 0.248 463 V C 2.588 178.678 176.094 -0.006 0.000 1.055 463 V CA 1.687 63.977 62.300 -0.017 0.000 1.049 463 V CB -0.587 31.211 31.823 -0.042 0.000 0.662 463 V HN 0.342 nan 8.190 nan 0.000 0.455 464 R N 0.273 120.774 120.500 0.001 0.000 2.115 464 R HA -0.163 4.119 4.340 -0.096 0.000 0.230 464 R C 2.323 178.631 176.300 0.012 0.000 1.111 464 R CA 1.432 57.533 56.100 0.002 0.000 0.976 464 R CB -0.148 30.154 30.300 0.004 0.000 0.870 464 R HN 0.482 nan 8.270 nan 0.000 0.445 465 K N 0.117 120.534 120.400 0.028 0.000 2.103 465 K HA -0.145 4.118 4.320 -0.096 0.000 0.207 465 K C 1.980 178.604 176.600 0.040 0.000 1.048 465 K CA 1.778 58.088 56.287 0.038 0.000 0.930 465 K CB -0.161 32.373 32.500 0.057 0.000 0.716 465 K HN 0.242 nan 8.250 nan 0.000 0.444 466 I N 0.504 121.104 120.570 0.050 0.000 2.252 466 I HA -0.246 3.866 4.170 -0.096 0.000 0.245 466 I C 2.566 178.679 176.117 -0.007 0.000 1.102 466 I CA 0.918 62.254 61.300 0.059 0.000 1.385 466 I CB -0.181 37.875 38.000 0.094 0.000 1.064 466 I HN 0.079 nan 8.210 nan 0.000 0.414 467 R N 1.560 122.048 120.500 -0.020 0.000 2.083 467 R HA -0.210 4.073 4.340 -0.096 0.000 0.237 467 R C 1.764 178.044 176.300 -0.033 0.000 1.137 467 R CA 2.053 58.128 56.100 -0.041 0.000 0.951 467 R CB -0.533 29.749 30.300 -0.030 0.000 0.851 467 R HN 0.253 nan 8.270 nan 0.000 0.434 468 D N 0.030 120.424 120.400 -0.010 0.000 2.117 468 D HA -0.091 4.491 4.640 -0.096 0.000 0.197 468 D C 1.741 178.044 176.300 0.004 0.000 0.987 468 D CA 1.683 55.683 54.000 0.001 0.000 0.829 468 D CB -0.453 40.352 40.800 0.010 0.000 0.961 468 D HN 0.409 nan 8.370 nan 0.000 0.460 469 A N 0.744 123.565 122.820 0.001 0.000 1.883 469 A HA -0.170 4.092 4.320 -0.096 0.000 0.217 469 A C 2.377 179.965 177.584 0.006 0.000 1.186 469 A CA 1.115 53.157 52.037 0.009 0.000 0.624 469 A CB -0.802 18.197 19.000 -0.002 0.000 0.822 469 A HN 0.209 nan 8.150 nan 0.000 0.444 470 I N -0.161 120.354 120.570 -0.091 0.000 2.179 470 I HA -0.252 3.861 4.170 -0.096 0.000 0.242 470 I C 1.904 178.019 176.117 -0.003 0.000 1.088 470 I CA 1.576 62.742 61.300 -0.222 0.000 1.357 470 I CB -0.542 37.200 38.000 -0.429 0.000 1.051 470 I HN 0.238 nan 8.210 nan 0.000 0.409 471 D N 0.813 121.209 120.400 -0.007 0.000 2.149 471 D HA -0.152 4.430 4.640 -0.096 0.000 0.198 471 D C 1.567 177.904 176.300 0.062 0.000 0.990 471 D CA 1.171 55.190 54.000 0.032 0.000 0.839 471 D CB -0.372 40.436 40.800 0.013 0.000 0.948 471 D HN 0.318 nan 8.370 nan 0.000 0.460 472 N N 0.714 119.450 118.700 0.061 0.000 2.322 472 N HA -0.004 4.678 4.740 -0.096 0.000 0.194 472 N C -0.319 175.247 175.510 0.093 0.000 1.126 472 N CA 0.057 53.146 53.050 0.064 0.000 0.845 472 N CB 0.431 38.944 38.487 0.044 0.000 0.976 472 N HN 0.261 nan 8.380 nan 0.000 0.475 473 Q N 0.189 120.087 119.800 0.164 0.000 2.439 473 Q HA -0.175 4.108 4.340 -0.096 0.000 0.325 473 Q C -0.439 175.655 176.000 0.157 0.000 1.372 473 Q CA 0.690 56.632 55.803 0.233 0.000 0.909 473 Q CB -1.739 27.076 28.738 0.128 0.000 1.167 473 Q HN 0.183 nan 8.270 nan 0.000 0.418 474 T N -0.853 113.794 114.554 0.155 0.000 2.865 474 T HA 0.422 4.714 4.350 -0.096 0.000 0.294 474 T C -0.845 173.898 174.700 0.071 0.000 1.119 474 T CA -0.613 61.540 62.100 0.088 0.000 1.007 474 T CB 1.522 70.423 68.868 0.054 0.000 1.225 474 T HN 0.391 nan 8.240 nan 0.000 0.515 475 E N 0.934 121.150 120.200 0.027 0.000 2.374 475 E HA 0.641 4.934 4.350 -0.096 0.000 0.260 475 E C -0.886 175.674 176.600 -0.067 0.000 1.101 475 E CA -0.756 55.608 56.400 -0.062 0.000 0.907 475 E CB 1.392 31.079 29.700 -0.022 0.000 1.014 475 E HN 0.290 nan 8.360 nan 0.000 0.427 476 V N 1.011 120.818 119.914 -0.180 0.000 3.120 476 V HA 0.410 4.473 4.120 -0.096 0.000 0.303 476 V C -1.475 174.538 176.094 -0.136 0.000 1.238 476 V CA -0.384 61.862 62.300 -0.089 0.000 1.008 476 V CB 2.840 34.645 31.823 -0.030 0.000 1.064 476 V HN 0.923 nan 8.190 nan 0.000 0.434 477 T N 4.678 119.244 114.554 0.021 0.000 2.881 477 T HA 0.725 5.017 4.350 -0.096 0.000 0.291 477 T C -0.744 174.013 174.700 0.095 0.000 0.990 477 T CA -0.313 61.830 62.100 0.072 0.000 0.976 477 T CB 1.318 70.277 68.868 0.153 0.000 0.970 477 T HN 1.181 nan 8.240 nan 0.000 0.438 478 V N 1.217 121.219 119.914 0.147 0.000 3.181 478 V HA 0.734 4.796 4.120 -0.096 0.000 0.308 478 V C -1.657 174.578 176.094 0.235 0.000 1.214 478 V CA -1.227 61.187 62.300 0.190 0.000 1.053 478 V CB 2.277 34.229 31.823 0.215 0.000 1.069 478 V HN 0.770 nan 8.190 nan 0.000 0.441 479 Q N 1.960 121.913 119.800 0.255 0.000 2.340 479 Q HA 0.839 5.122 4.340 -0.096 0.000 0.268 479 Q C -1.092 175.195 176.000 0.478 0.000 1.031 479 Q CA -0.631 55.380 55.803 0.347 0.000 0.804 479 Q CB 2.525 31.397 28.738 0.224 0.000 1.286 479 Q HN 0.881 nan 8.270 nan 0.000 0.448 480 L N -0.906 120.542 121.223 0.376 0.000 2.469 480 L HA 0.678 4.960 4.340 -0.096 0.000 0.256 480 L C -1.209 175.483 176.870 -0.297 0.000 1.006 480 L CA -1.249 53.635 54.840 0.073 0.000 0.832 480 L CB 1.546 43.601 42.059 -0.006 0.000 1.421 480 L HN 0.514 nan 8.230 nan 0.000 0.410 481 I N 2.111 122.272 120.570 -0.683 0.000 2.441 481 I HA 0.280 4.392 4.170 -0.096 0.000 0.287 481 I C 0.016 175.755 176.117 -0.630 0.000 1.049 481 I CA 0.331 61.097 61.300 -0.889 0.000 1.381 481 I CB 0.812 38.248 38.000 -0.939 0.000 1.409 481 I HN 0.684 nan 8.210 nan 0.000 0.523 482 N N 4.295 122.447 118.700 -0.913 0.000 2.469 482 N HA 0.551 5.233 4.740 -0.096 0.000 0.286 482 N C -1.664 173.255 175.510 -0.985 0.000 1.275 482 N CA -0.806 51.738 53.050 -0.844 0.000 0.790 482 N CB 1.997 39.878 38.487 -1.009 0.000 1.446 482 N HN 0.325 nan 8.380 nan 0.000 0.501 483 Y N -0.041 120.007 120.300 -0.420 0.000 2.425 483 Y HA 0.248 4.741 4.550 -0.096 0.000 0.344 483 Y C 0.735 176.747 175.900 0.187 0.000 0.969 483 Y CA -0.886 57.158 58.100 -0.092 0.000 1.052 483 Y CB 1.829 40.258 38.460 -0.052 0.000 1.215 483 Y HN 0.469 nan 8.280 nan 0.000 0.451 484 T N -1.791 112.985 114.554 0.370 0.000 2.754 484 T HA 0.148 4.441 4.350 -0.096 0.000 0.286 484 T C 1.287 176.067 174.700 0.134 0.000 0.997 484 T CA -0.610 61.644 62.100 0.258 0.000 0.982 484 T CB 1.074 70.004 68.868 0.102 0.000 1.027 484 T HN 0.806 nan 8.240 nan 0.000 0.529 485 K N 0.228 120.493 120.400 -0.225 0.000 2.074 485 K HA -0.162 4.100 4.320 -0.096 0.000 0.209 485 K C 2.172 178.686 176.600 -0.143 0.000 1.048 485 K CA 1.892 57.885 56.287 -0.491 0.000 0.926 485 K CB -0.554 31.351 32.500 -0.990 0.000 0.713 485 K HN 0.731 nan 8.250 nan 0.000 0.444 486 S N -1.386 114.257 115.700 -0.094 0.000 2.593 486 S HA 0.164 4.576 4.470 -0.096 0.000 0.217 486 S C 1.080 175.701 174.600 0.036 0.000 0.966 486 S CA 0.328 58.509 58.200 -0.031 0.000 0.914 486 S CB 0.440 63.615 63.200 -0.041 0.000 0.776 486 S HN 0.568 nan 8.310 nan 0.000 0.523 487 G N 1.165 110.025 108.800 0.101 0.000 2.141 487 G HA2 -0.276 3.626 3.960 -0.096 0.000 0.242 487 G HA3 -0.276 3.626 3.960 -0.096 0.000 0.242 487 G C -0.096 174.934 174.900 0.217 0.000 0.982 487 G CA 0.132 45.357 45.100 0.209 0.000 0.662 487 G HN 0.707 nan 8.290 nan 0.000 0.527 488 K N 1.015 121.487 120.400 0.120 0.000 2.368 488 K HA 0.368 4.630 4.320 -0.096 0.000 0.282 488 K C 0.628 177.221 176.600 -0.011 0.000 1.035 488 K CA -0.199 56.122 56.287 0.058 0.000 0.973 488 K CB 0.260 32.794 32.500 0.057 0.000 0.957 488 K HN 0.251 nan 8.250 nan 0.000 0.474 489 K N 3.784 124.077 120.400 -0.178 0.000 2.185 489 K HA 0.239 4.502 4.320 -0.096 0.000 0.271 489 K C -0.559 175.968 176.600 -0.122 0.000 1.013 489 K CA -0.390 55.625 56.287 -0.454 0.000 0.943 489 K CB 0.495 32.671 32.500 -0.540 0.000 0.998 489 K HN 0.417 nan 8.250 nan 0.000 0.468 490 F N -1.344 118.412 119.950 -0.324 0.000 2.631 490 F HA 0.473 4.942 4.527 -0.096 0.000 0.308 490 F C -1.386 174.307 175.800 -0.179 0.000 1.097 490 F CA -1.580 56.327 58.000 -0.154 0.000 0.952 490 F CB 0.479 39.440 39.000 -0.065 0.000 1.307 490 F HN 0.400 nan 8.300 nan 0.000 0.450 491 W N 1.960 123.310 121.300 0.084 0.000 2.261 491 W HA 0.436 5.037 4.660 -0.099 0.000 0.323 491 W C 0.034 176.661 176.519 0.180 0.000 1.243 491 W CA 0.089 57.456 57.345 0.037 0.000 1.210 491 W CB 0.937 30.431 29.460 0.057 0.000 1.149 491 W HN 0.577 nan 8.180 nan 0.000 0.562 492 N N 3.540 122.459 118.700 0.364 0.000 2.531 492 N HA 0.162 4.844 4.740 -0.096 0.000 0.268 492 N C -1.907 173.813 175.510 0.350 0.000 1.023 492 N CA -0.680 52.584 53.050 0.357 0.000 0.896 492 N CB 0.785 39.400 38.487 0.214 0.000 1.233 492 N HN 0.367 nan 8.380 nan 0.000 0.512 493 L N 5.007 126.413 121.223 0.305 0.000 2.342 493 L HA 0.477 4.760 4.340 -0.096 0.000 0.285 493 L C -1.260 175.795 176.870 0.310 0.000 1.095 493 L CA -0.163 54.821 54.840 0.240 0.000 0.843 493 L CB -0.586 41.550 42.059 0.128 0.000 1.201 493 L HN 0.418 nan 8.230 nan 0.000 0.445 494 F N 5.235 125.275 119.950 0.151 0.000 2.467 494 F HA 0.461 4.932 4.527 -0.094 0.000 0.336 494 F C -1.017 174.884 175.800 0.169 0.000 1.123 494 F CA -0.671 57.422 58.000 0.155 0.000 0.964 494 F CB 0.962 40.035 39.000 0.122 0.000 1.136 494 F HN 0.671 nan 8.300 nan 0.000 0.447 495 H N 6.314 125.025 119.070 -0.599 0.000 2.505 495 H HA 0.599 5.096 4.556 -0.098 0.000 0.338 495 H C -1.801 173.017 175.328 -0.849 0.000 1.057 495 H CA -0.691 54.989 56.048 -0.614 0.000 1.202 495 H CB 1.619 31.241 29.762 -0.234 0.000 1.466 495 H HN 0.889 nan 8.280 nan 0.000 0.499 496 L N 5.436 125.903 121.223 -1.260 0.000 2.334 496 L HA 0.491 4.773 4.340 -0.096 0.000 0.276 496 L C -1.449 175.067 176.870 -0.591 0.000 1.014 496 L CA -0.454 53.958 54.840 -0.713 0.000 0.815 496 L CB 1.258 43.077 42.059 -0.400 0.000 1.268 496 L HN 0.908 nan 8.230 nan 0.000 0.428 497 Q N 4.326 124.025 119.800 -0.169 0.000 2.391 497 Q HA 0.591 4.873 4.340 -0.096 0.000 0.279 497 Q C -2.984 173.088 176.000 0.121 0.000 1.028 497 Q CA -2.054 53.743 55.803 -0.010 0.000 0.836 497 Q CB 2.146 30.892 28.738 0.012 0.000 1.414 497 Q HN 0.307 nan 8.270 nan 0.000 0.397 498 P HA 0.061 nan 4.420 nan 0.000 0.272 498 P C -0.969 176.253 177.300 -0.130 0.000 1.223 498 P CA -0.189 62.771 63.100 -0.233 0.000 0.784 498 P CB 0.762 32.272 31.700 -0.318 0.000 0.923 499 M N 2.772 122.278 119.600 -0.156 0.000 2.167 499 M HA 0.314 4.737 4.480 -0.096 0.000 0.333 499 M C -0.291 175.934 176.300 -0.125 0.000 1.030 499 M CA -0.573 54.688 55.300 -0.066 0.000 0.963 499 M CB 1.185 33.816 32.600 0.052 0.000 1.589 499 M HN 0.273 nan 8.290 nan 0.000 0.431 500 R N 2.187 122.629 120.500 -0.097 0.000 2.540 500 R HA 0.371 4.653 4.340 -0.096 0.000 0.287 500 R C -0.548 175.699 176.300 -0.089 0.000 0.980 500 R CA -0.837 55.197 56.100 -0.109 0.000 0.966 500 R CB 1.156 31.406 30.300 -0.083 0.000 1.106 500 R HN 0.684 nan 8.270 nan 0.000 0.480 501 D N 0.172 120.511 120.400 -0.103 0.000 2.440 501 D HA -0.092 4.490 4.640 -0.096 0.000 0.269 501 D C 0.746 177.013 176.300 -0.056 0.000 1.249 501 D CA -0.364 53.587 54.000 -0.082 0.000 1.055 501 D CB 0.343 41.084 40.800 -0.100 0.000 1.104 501 D HN 0.575 nan 8.370 nan 0.000 0.561 502 Q N -1.189 118.584 119.800 -0.044 0.000 2.488 502 Q HA -0.043 4.239 4.340 -0.096 0.000 0.211 502 Q C 0.691 176.673 176.000 -0.031 0.000 0.967 502 Q CA 0.839 56.622 55.803 -0.032 0.000 0.926 502 Q CB -0.253 28.470 28.738 -0.025 0.000 0.992 502 Q HN 0.382 nan 8.270 nan 0.000 0.506 503 K N -0.015 120.362 120.400 -0.038 0.000 2.373 503 K HA 0.227 4.489 4.320 -0.096 0.000 0.202 503 K C 0.627 177.204 176.600 -0.038 0.000 1.025 503 K CA 0.329 56.595 56.287 -0.034 0.000 1.115 503 K CB 0.917 33.397 32.500 -0.034 0.000 0.858 503 K HN 0.366 nan 8.250 nan 0.000 0.525 504 G N 1.902 110.675 108.800 -0.045 0.000 2.148 504 G HA2 -0.221 3.682 3.960 -0.096 0.000 0.254 504 G HA3 -0.221 3.682 3.960 -0.096 0.000 0.254 504 G C -0.492 174.371 174.900 -0.061 0.000 0.981 504 G CA 0.065 45.136 45.100 -0.048 0.000 0.670 504 G HN 0.287 nan 8.290 nan 0.000 0.528 505 D N 0.093 120.449 120.400 -0.072 0.000 2.302 505 D HA 0.405 4.987 4.640 -0.096 0.000 0.248 505 D C 0.856 177.077 176.300 -0.131 0.000 1.094 505 D CA -0.261 53.687 54.000 -0.087 0.000 0.897 505 D CB 1.786 42.539 40.800 -0.079 0.000 1.200 505 D HN 0.068 nan 8.370 nan 0.000 0.429 506 V N 2.816 122.638 119.914 -0.153 0.000 2.450 506 V HA -0.047 4.016 4.120 -0.096 0.000 0.281 506 V C 1.466 177.401 176.094 -0.264 0.000 1.019 506 V CA 0.516 62.668 62.300 -0.246 0.000 1.062 506 V CB 1.007 32.639 31.823 -0.317 0.000 0.979 506 V HN 0.560 nan 8.190 nan 0.000 0.477 507 Q N 4.061 123.662 119.800 -0.332 0.000 2.287 507 Q HA 0.139 4.421 4.340 -0.096 0.000 0.201 507 Q C -0.490 175.166 176.000 -0.573 0.000 0.946 507 Q CA 0.702 56.209 55.803 -0.494 0.000 0.868 507 Q CB 0.540 28.903 28.738 -0.626 0.000 0.967 507 Q HN 0.724 nan 8.270 nan 0.000 0.516 508 Y N -1.842 118.378 120.300 -0.133 0.000 2.638 508 Y HA 0.457 4.949 4.550 -0.097 0.000 0.339 508 Y C -1.168 174.607 175.900 -0.209 0.000 1.084 508 Y CA -1.382 56.678 58.100 -0.066 0.000 1.068 508 Y CB 1.170 39.653 38.460 0.038 0.000 1.294 508 Y HN -0.101 nan 8.280 nan 0.000 0.480 509 F N 1.385 121.474 119.950 0.231 0.000 2.469 509 F HA 0.635 5.103 4.527 -0.099 0.000 0.332 509 F C -0.390 175.491 175.800 0.135 0.000 1.103 509 F CA -0.752 57.330 58.000 0.137 0.000 0.979 509 F CB 1.285 40.346 39.000 0.101 0.000 1.137 509 F HN 0.120 nan 8.300 nan 0.000 0.463 510 I N 2.130 122.867 120.570 0.278 0.000 2.377 510 I HA 0.575 4.687 4.170 -0.096 0.000 0.293 510 I C 0.163 176.391 176.117 0.184 0.000 0.987 510 I CA -0.429 60.989 61.300 0.197 0.000 1.185 510 I CB 1.613 39.678 38.000 0.108 0.000 1.341 510 I HN 0.676 nan 8.210 nan 0.000 0.455 511 G N 5.488 114.428 108.800 0.233 0.000 2.590 511 G HA2 0.637 4.540 3.960 -0.096 0.000 0.310 511 G HA3 0.637 4.540 3.960 -0.096 0.000 0.310 511 G C -1.292 173.801 174.900 0.322 0.000 1.347 511 G CA -0.348 44.925 45.100 0.289 0.000 0.963 511 G HN 0.325 nan 8.290 nan 0.000 0.494 512 V N 2.152 122.216 119.914 0.250 0.000 2.487 512 V HA 0.476 4.539 4.120 -0.096 0.000 0.298 512 V C -0.653 175.659 176.094 0.364 0.000 1.028 512 V CA -0.786 61.692 62.300 0.295 0.000 0.860 512 V CB 1.628 33.571 31.823 0.199 0.000 0.991 512 V HN 0.753 nan 8.190 nan 0.000 0.427 513 Q N 3.640 123.678 119.800 0.397 0.000 2.331 513 Q HA 0.657 4.940 4.340 -0.096 0.000 0.267 513 Q C -1.052 175.120 176.000 0.287 0.000 1.006 513 Q CA -0.359 55.693 55.803 0.416 0.000 0.818 513 Q CB 2.309 31.323 28.738 0.460 0.000 1.276 513 Q HN 0.620 nan 8.270 nan 0.000 0.450 514 L N 4.189 125.563 121.223 0.252 0.000 2.294 514 L HA 0.431 4.714 4.340 -0.096 0.000 0.283 514 L C -1.054 175.937 176.870 0.202 0.000 1.015 514 L CA -0.467 54.480 54.840 0.179 0.000 0.831 514 L CB 0.825 42.964 42.059 0.132 0.000 1.217 514 L HN 0.631 nan 8.230 nan 0.000 0.420 515 D N 3.232 123.724 120.400 0.153 0.000 2.255 515 D HA 0.587 5.170 4.640 -0.096 0.000 0.249 515 D C -0.083 176.311 176.300 0.157 0.000 1.078 515 D CA -0.325 53.783 54.000 0.180 0.000 0.896 515 D CB 2.128 42.875 40.800 -0.089 0.000 1.194 515 D HN 0.638 nan 8.370 nan 0.000 0.429 516 G N -0.459 108.486 108.800 0.243 0.000 2.727 516 G HA2 0.413 4.315 3.960 -0.096 0.000 0.289 516 G HA3 0.413 4.315 3.960 -0.096 0.000 0.289 516 G C 0.427 175.480 174.900 0.255 0.000 1.418 516 G CA -0.303 44.908 45.100 0.185 0.000 0.818 516 G HN 0.458 nan 8.290 nan 0.000 0.486 517 T N -2.977 111.688 114.554 0.185 0.000 3.044 517 T HA 0.307 4.600 4.350 -0.096 0.000 0.250 517 T C 0.525 175.391 174.700 0.277 0.000 1.081 517 T CA 0.959 63.184 62.100 0.208 0.000 1.040 517 T CB -0.205 68.731 68.868 0.114 0.000 0.962 517 T HN 0.811 nan 8.240 nan 0.000 0.506 518 E N -0.115 120.160 120.200 0.125 0.000 2.430 518 E HA 0.243 4.535 4.350 -0.096 0.000 0.279 518 E C -1.286 174.856 176.600 -0.762 0.000 1.003 518 E CA -1.064 55.216 56.400 -0.201 0.000 0.801 518 E CB 0.564 30.200 29.700 -0.107 0.000 1.313 518 E HN 0.177 nan 8.360 nan 0.000 0.459 519 H N 1.429 119.597 119.070 -1.503 0.000 3.004 519 H HA 0.172 4.672 4.556 -0.094 0.000 0.316 519 H C -0.241 174.768 175.328 -0.531 0.000 1.014 519 H CA 0.448 55.740 56.048 -1.259 0.000 1.454 519 H CB 0.812 29.809 29.762 -1.275 0.000 1.472 519 H HN 0.442 nan 8.280 nan 0.000 0.571 520 V N 4.043 123.567 119.914 -0.651 0.000 2.850 520 V HA 0.722 4.785 4.120 -0.096 0.000 0.315 520 V C -0.131 175.781 176.094 -0.303 0.000 1.064 520 V CA -0.962 61.136 62.300 -0.336 0.000 0.979 520 V CB 1.975 33.664 31.823 -0.224 0.000 1.039 520 V HN 0.939 nan 8.190 nan 0.000 0.452 521 R N 0.244 120.666 120.500 -0.129 0.000 2.831 521 R HA 0.643 4.926 4.340 -0.096 0.000 0.266 521 R C -0.600 175.671 176.300 -0.047 0.000 1.051 521 R CA -0.504 55.559 56.100 -0.061 0.000 0.943 521 R CB 0.982 31.282 30.300 0.000 0.000 1.228 521 R HN 0.699 nan 8.270 nan 0.000 0.467 522 D N -0.201 120.182 120.400 -0.028 0.000 3.608 522 D HA -0.371 4.211 4.640 -0.096 0.000 0.152 522 D C 1.290 177.573 176.300 -0.027 0.000 0.971 522 D CA 2.274 56.261 54.000 -0.022 0.000 1.072 522 D CB -1.262 39.529 40.800 -0.016 0.000 0.507 522 D HN 0.665 nan 8.370 nan 0.000 0.520 523 A N 0.542 123.348 122.820 -0.024 0.000 1.908 523 A HA 0.088 4.350 4.320 -0.096 0.000 0.218 523 A C 2.289 179.856 177.584 -0.029 0.000 1.181 523 A CA 3.942 55.965 52.037 -0.023 0.000 0.627 523 A CB -0.881 18.108 19.000 -0.018 0.000 0.818 523 A HN 0.730 nan 8.150 nan 0.000 0.445 524 A N -0.509 122.290 122.820 -0.036 0.000 1.930 524 A HA -0.137 4.126 4.320 -0.096 0.000 0.217 524 A C 2.033 179.586 177.584 -0.052 0.000 1.175 524 A CA 1.714 53.727 52.037 -0.041 0.000 0.627 524 A CB -0.510 18.461 19.000 -0.049 0.000 0.815 524 A HN 0.688 nan 8.150 nan 0.000 0.443 525 E N -0.309 119.850 120.200 -0.068 0.000 2.051 525 E HA -0.287 4.006 4.350 -0.096 0.000 0.192 525 E C 2.247 178.819 176.600 -0.048 0.000 0.991 525 E CA 1.541 57.895 56.400 -0.076 0.000 0.799 525 E CB -0.118 29.527 29.700 -0.091 0.000 0.748 525 E HN 0.420 nan 8.360 nan 0.000 0.449 526 R N 1.188 121.665 120.500 -0.038 0.000 2.073 526 R HA -0.154 4.129 4.340 -0.096 0.000 0.234 526 R C 1.889 178.171 176.300 -0.030 0.000 1.134 526 R CA 2.302 58.383 56.100 -0.030 0.000 0.952 526 R CB -0.443 29.843 30.300 -0.025 0.000 0.850 526 R HN 0.294 nan 8.270 nan 0.000 0.433 527 E N -1.010 119.174 120.200 -0.027 0.000 2.150 527 E HA -0.057 4.236 4.350 -0.096 0.000 0.193 527 E C 1.886 178.474 176.600 -0.021 0.000 0.985 527 E CA 1.008 57.394 56.400 -0.022 0.000 0.814 527 E CB -0.260 29.429 29.700 -0.018 0.000 0.752 527 E HN 0.622 nan 8.360 nan 0.000 0.466 528 G N 1.151 109.939 108.800 -0.020 0.000 2.421 528 G HA2 -0.244 3.659 3.960 -0.096 0.000 0.216 528 G HA3 -0.244 3.659 3.960 -0.096 0.000 0.216 528 G C 1.745 176.636 174.900 -0.016 0.000 1.171 528 G CA 0.761 45.855 45.100 -0.010 0.000 0.775 528 G HN 0.128 nan 8.290 nan 0.000 0.543 529 V N 0.922 120.818 119.914 -0.031 0.000 2.427 529 V HA -0.156 3.907 4.120 -0.096 0.000 0.248 529 V C 2.867 178.914 176.094 -0.079 0.000 1.051 529 V CA 1.862 64.131 62.300 -0.052 0.000 1.048 529 V CB -0.390 31.405 31.823 -0.046 0.000 0.666 529 V HN 0.361 nan 8.190 nan 0.000 0.456 530 M N -0.740 118.826 119.600 -0.057 0.000 2.080 530 M HA -0.220 4.203 4.480 -0.096 0.000 0.260 530 M C 2.205 178.469 176.300 -0.060 0.000 1.068 530 M CA 1.949 57.214 55.300 -0.058 0.000 1.109 530 M CB -0.514 32.062 32.600 -0.040 0.000 1.342 530 M HN 0.367 nan 8.290 nan 0.000 0.405 531 L N 1.223 122.422 121.223 -0.040 0.000 2.027 531 L HA -0.129 4.154 4.340 -0.096 0.000 0.206 531 L C 2.243 179.094 176.870 -0.032 0.000 1.074 531 L CA 1.709 56.534 54.840 -0.025 0.000 0.745 531 L CB -0.651 41.407 42.059 -0.002 0.000 0.898 531 L HN 0.416 nan 8.230 nan 0.000 0.433 532 I N -2.890 117.658 120.570 -0.037 0.000 2.439 532 I HA -0.160 3.953 4.170 -0.096 0.000 0.251 532 I C 2.359 178.390 176.117 -0.144 0.000 1.139 532 I CA 1.449 62.728 61.300 -0.035 0.000 1.438 532 I CB -0.510 37.501 38.000 0.018 0.000 1.085 532 I HN 0.188 nan 8.210 nan 0.000 0.427 533 K N 2.099 122.354 120.400 -0.242 0.000 2.062 533 K HA -0.152 4.111 4.320 -0.096 0.000 0.205 533 K C 2.274 178.772 176.600 -0.171 0.000 1.051 533 K CA 1.617 57.699 56.287 -0.342 0.000 0.941 533 K CB -0.275 32.026 32.500 -0.330 0.000 0.719 533 K HN 0.320 nan 8.250 nan 0.000 0.440 534 K N -0.449 119.884 120.400 -0.112 0.000 2.063 534 K HA -0.135 4.128 4.320 -0.096 0.000 0.208 534 K C 1.707 178.266 176.600 -0.068 0.000 1.048 534 K CA 1.933 58.175 56.287 -0.075 0.000 0.928 534 K CB -0.227 32.241 32.500 -0.054 0.000 0.713 534 K HN 0.197 nan 8.250 nan 0.000 0.442 535 T N 0.754 115.273 114.554 -0.058 0.000 2.708 535 T HA -0.144 4.149 4.350 -0.096 0.000 0.266 535 T C 1.849 176.500 174.700 -0.082 0.000 1.037 535 T CA 1.396 63.464 62.100 -0.054 0.000 1.146 535 T CB -0.314 68.552 68.868 -0.003 0.000 0.865 535 T HN 0.422 nan 8.240 nan 0.000 0.435 536 A N 1.518 124.307 122.820 -0.052 0.000 1.940 536 A HA -0.167 4.096 4.320 -0.096 0.000 0.219 536 A C 2.183 179.739 177.584 -0.047 0.000 1.176 536 A CA 1.757 53.784 52.037 -0.018 0.000 0.631 536 A CB -0.542 18.521 19.000 0.105 0.000 0.814 536 A HN 0.602 nan 8.150 nan 0.000 0.446 537 E N -0.585 119.581 120.200 -0.056 0.000 2.072 537 E HA -0.191 4.102 4.350 -0.096 0.000 0.191 537 E C 1.967 178.525 176.600 -0.070 0.000 0.985 537 E CA 1.025 57.394 56.400 -0.052 0.000 0.801 537 E CB -0.199 29.471 29.700 -0.051 0.000 0.750 537 E HN 0.591 nan 8.360 nan 0.000 0.452 538 N N 0.808 119.454 118.700 -0.089 0.000 2.166 538 N HA -0.126 4.557 4.740 -0.096 0.000 0.186 538 N C 1.531 176.946 175.510 -0.158 0.000 1.019 538 N CA 0.877 53.863 53.050 -0.106 0.000 0.856 538 N CB 0.059 38.485 38.487 -0.101 0.000 0.993 538 N HN 0.079 nan 8.380 nan 0.000 0.426 539 I N 0.857 121.294 120.570 -0.221 0.000 2.439 539 I HA -0.148 3.964 4.170 -0.096 0.000 0.251 539 I C 2.050 178.061 176.117 -0.176 0.000 1.139 539 I CA 0.920 62.029 61.300 -0.319 0.000 1.438 539 I CB -1.304 36.379 38.000 -0.529 0.000 1.085 539 I HN 0.290 nan 8.210 nan 0.000 0.427 540 D N 1.256 121.594 120.400 -0.103 0.000 2.123 540 D HA -0.220 4.362 4.640 -0.096 0.000 0.196 540 D C 1.797 178.069 176.300 -0.048 0.000 0.992 540 D CA 1.208 55.179 54.000 -0.048 0.000 0.833 540 D CB 0.349 41.133 40.800 -0.028 0.000 0.954 540 D HN 0.324 nan 8.370 nan 0.000 0.455 541 E N 0.505 120.667 120.200 -0.063 0.000 2.051 541 E HA -0.155 4.138 4.350 -0.096 0.000 0.192 541 E C 2.161 178.723 176.600 -0.063 0.000 0.991 541 E CA 0.957 57.325 56.400 -0.055 0.000 0.799 541 E CB -0.336 29.330 29.700 -0.056 0.000 0.748 541 E HN 0.336 nan 8.360 nan 0.000 0.449 542 A N 1.254 124.014 122.820 -0.100 0.000 1.972 542 A HA -0.057 4.205 4.320 -0.096 0.000 0.219 542 A C 2.269 179.789 177.584 -0.107 0.000 1.169 542 A CA 1.899 53.867 52.037 -0.115 0.000 0.635 542 A CB -0.303 18.592 19.000 -0.175 0.000 0.810 542 A HN 0.253 nan 8.150 nan 0.000 0.446 543 A N -1.242 121.522 122.820 -0.093 0.000 2.195 543 A HA 0.190 4.453 4.320 -0.096 0.000 0.210 543 A C 1.840 179.455 177.584 0.052 0.000 1.165 543 A CA 1.405 53.408 52.037 -0.056 0.000 0.806 543 A CB -0.191 18.785 19.000 -0.039 0.000 0.847 543 A HN 0.327 nan 8.150 nan 0.000 0.482 544 K N 0.823 121.239 120.400 0.027 0.000 2.103 544 K HA -0.111 4.152 4.320 -0.096 0.000 0.207 544 K C 0.833 177.470 176.600 0.061 0.000 1.048 544 K CA 1.567 57.881 56.287 0.045 0.000 0.930 544 K CB 0.032 32.536 32.500 0.008 0.000 0.716 544 K HN 0.347 nan 8.250 nan 0.000 0.444 545 E N 0.032 120.259 120.200 0.045 0.000 2.569 545 E HA 0.127 4.420 4.350 -0.096 0.000 0.205 545 E C 0.030 176.671 176.600 0.069 0.000 1.006 545 E CA -0.162 56.266 56.400 0.047 0.000 0.985 545 E CB 0.074 29.787 29.700 0.022 0.000 1.060 545 E HN 0.244 nan 8.360 nan 0.000 0.460 546 L N 0.000 121.285 121.223 0.104 0.000 2.949 546 L HA 0.000 4.283 4.340 -0.096 0.000 0.249 546 L CA 0.000 54.915 54.840 0.124 0.000 0.813 546 L CB 0.000 42.116 42.059 0.095 0.000 0.961 546 L HN 0.000 nan 8.230 nan 0.000 0.502