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 2v0u_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 3.905 3.960 -0.092 0.000 0.244 401 G C 0.000 174.918 174.900 0.030 0.000 0.946 401 G CA 0.000 45.120 45.100 0.033 0.000 0.502 402 E N 0.360 120.591 120.200 0.052 0.000 2.390 402 E HA 0.449 4.743 4.350 -0.092 0.000 0.261 402 E C -0.357 176.331 176.600 0.147 0.000 1.076 402 E CA -0.497 55.907 56.400 0.007 0.000 0.905 402 E CB 0.472 30.210 29.700 0.064 0.000 0.984 402 E HN 0.369 nan 8.360 nan 0.000 0.427 403 F N -0.529 119.426 119.950 0.010 0.000 2.563 403 F HA -0.241 4.230 4.527 -0.094 0.000 0.351 403 F C 0.243 176.060 175.800 0.028 0.000 1.086 403 F CA -0.153 57.855 58.000 0.014 0.000 1.174 403 F CB -1.693 37.308 39.000 0.002 0.000 1.590 403 F HN 0.352 nan 8.300 nan 0.000 0.808 404 L N 1.584 122.872 121.223 0.108 0.000 2.514 404 L HA 0.287 4.571 4.340 -0.092 0.000 0.280 404 L C 1.231 178.178 176.870 0.128 0.000 1.223 404 L CA 0.200 55.096 54.840 0.093 0.000 0.864 404 L CB 0.331 42.419 42.059 0.048 0.000 1.118 404 L HN 0.617 nan 8.230 nan 0.000 0.494 405 A N 2.506 125.393 122.820 0.110 0.000 2.520 405 A HA 0.323 4.588 4.320 -0.092 0.000 0.245 405 A C 0.653 178.304 177.584 0.111 0.000 1.072 405 A CA -0.160 51.946 52.037 0.115 0.000 0.761 405 A CB -0.123 18.928 19.000 0.085 0.000 1.004 405 A HN 0.786 nan 8.150 nan 0.000 0.499 406 T N 0.419 115.056 114.554 0.138 0.000 2.766 406 T HA 0.251 4.546 4.350 -0.092 0.000 0.295 406 T C 1.350 176.086 174.700 0.059 0.000 1.024 406 T CA 0.342 62.504 62.100 0.103 0.000 1.018 406 T CB 0.358 69.298 68.868 0.119 0.000 1.002 406 T HN 0.547 nan 8.240 nan 0.000 0.532 407 T N 0.966 115.540 114.554 0.033 0.000 2.720 407 T HA -0.126 4.169 4.350 -0.092 0.000 0.268 407 T C 1.877 176.594 174.700 0.028 0.000 1.037 407 T CA 1.512 63.627 62.100 0.025 0.000 1.144 407 T CB -0.557 68.317 68.868 0.010 0.000 0.864 407 T HN 0.542 nan 8.240 nan 0.000 0.444 408 L N 1.515 122.732 121.223 -0.009 0.000 2.013 408 L HA -0.139 4.146 4.340 -0.092 0.000 0.212 408 L C 2.151 179.121 176.870 0.168 0.000 1.073 408 L CA 1.915 56.761 54.840 0.010 0.000 0.753 408 L CB -0.550 41.402 42.059 -0.178 0.000 0.890 408 L HN 0.263 nan 8.230 nan 0.000 0.432 409 E N -0.875 119.383 120.200 0.098 0.000 2.418 409 E HA -0.118 4.176 4.350 -0.092 0.000 0.197 409 E C 1.846 178.487 176.600 0.068 0.000 1.026 409 E CA 0.361 56.800 56.400 0.066 0.000 0.862 409 E CB 0.007 29.746 29.700 0.066 0.000 0.799 409 E HN 0.528 nan 8.360 nan 0.000 0.518 410 R N 0.312 120.867 120.500 0.092 0.000 2.317 410 R HA 0.178 4.462 4.340 -0.092 0.000 0.208 410 R C 0.412 176.777 176.300 0.109 0.000 0.914 410 R CA -0.134 56.016 56.100 0.082 0.000 1.060 410 R CB 0.192 30.528 30.300 0.061 0.000 1.015 410 R HN 0.097 nan 8.270 nan 0.000 0.498 411 I N 2.306 122.979 120.570 0.172 0.000 2.775 411 I HA -0.126 3.989 4.170 -0.092 0.000 0.290 411 I C 0.479 176.724 176.117 0.214 0.000 1.203 411 I CA 0.804 62.218 61.300 0.190 0.000 1.433 411 I CB 0.522 38.656 38.000 0.222 0.000 1.354 411 I HN 0.097 nan 8.210 nan 0.000 0.579 412 E N 6.785 127.070 120.200 0.141 0.000 2.392 412 E HA 0.144 4.439 4.350 -0.092 0.000 0.307 412 E C -0.761 175.921 176.600 0.136 0.000 1.505 412 E CA -0.068 56.401 56.400 0.115 0.000 1.716 412 E CB 0.088 29.831 29.700 0.072 0.000 1.450 412 E HN 0.279 nan 8.360 nan 0.000 0.484 413 K N 0.866 121.397 120.400 0.218 0.000 2.532 413 K HA 0.324 4.588 4.320 -0.092 0.000 0.265 413 K C -0.846 175.948 176.600 0.323 0.000 0.948 413 K CA -0.966 55.471 56.287 0.250 0.000 0.842 413 K CB 1.477 34.133 32.500 0.261 0.000 1.392 413 K HN 0.018 nan 8.250 nan 0.000 0.436 414 N N 2.227 121.096 118.700 0.280 0.000 2.420 414 N HA 0.335 5.019 4.740 -0.092 0.000 0.262 414 N C -0.451 175.313 175.510 0.422 0.000 1.144 414 N CA 0.156 53.390 53.050 0.307 0.000 0.952 414 N CB -0.200 38.459 38.487 0.287 0.000 1.081 414 N HN 0.438 nan 8.380 nan 0.000 0.480 415 F N -0.889 119.167 119.950 0.177 0.000 2.713 415 F HA 0.693 5.214 4.527 -0.010 0.000 0.311 415 F C -0.998 174.728 175.800 -0.123 0.000 1.141 415 F CA -1.347 56.694 58.000 0.068 0.000 0.939 415 F CB 0.657 39.691 39.000 0.057 0.000 1.325 415 F HN 0.110 nan 8.300 nan 0.000 0.453 416 V N -0.096 119.807 119.914 -0.019 0.000 3.040 416 V HA 0.798 4.862 4.120 -0.092 0.000 0.312 416 V C -1.084 175.110 176.094 0.167 0.000 1.115 416 V CA -1.146 61.066 62.300 -0.148 0.000 0.998 416 V CB 1.990 33.575 31.823 -0.397 0.000 1.042 416 V HN 0.935 nan 8.190 nan 0.000 0.433 417 I N 2.453 123.112 120.570 0.150 0.000 2.465 417 I HA 0.641 4.756 4.170 -0.092 0.000 0.291 417 I C 0.119 176.306 176.117 0.118 0.000 1.014 417 I CA -0.337 61.067 61.300 0.175 0.000 1.093 417 I CB 2.387 40.493 38.000 0.177 0.000 1.267 417 I HN 1.011 nan 8.210 nan 0.000 0.431 418 T N 0.256 114.917 114.554 0.179 0.000 2.940 418 T HA 0.442 4.737 4.350 -0.092 0.000 0.288 418 T C -0.849 174.023 174.700 0.286 0.000 1.033 418 T CA -0.756 61.447 62.100 0.172 0.000 1.033 418 T CB 2.396 71.360 68.868 0.160 0.000 1.079 418 T HN 0.424 nan 8.240 nan 0.000 0.496 419 D N 2.003 122.543 120.400 0.232 0.000 2.453 419 D HA 0.359 4.943 4.640 -0.092 0.000 0.238 419 D C -1.664 174.754 176.300 0.196 0.000 1.088 419 D CA -2.588 51.580 54.000 0.279 0.000 0.854 419 D CB 1.908 42.849 40.800 0.236 0.000 1.076 419 D HN 0.235 nan 8.370 nan 0.000 0.533 420 P HA -0.050 nan 4.420 nan 0.000 0.239 420 P C 1.157 178.522 177.300 0.108 0.000 1.184 420 P CA 0.283 63.499 63.100 0.194 0.000 0.760 420 P CB 0.425 32.312 31.700 0.310 0.000 0.884 421 R N -0.465 120.085 120.500 0.083 0.000 2.193 421 R HA 0.115 4.400 4.340 -0.092 0.000 0.213 421 R C 1.018 177.345 176.300 0.045 0.000 1.055 421 R CA 0.287 56.416 56.100 0.050 0.000 0.995 421 R CB -0.216 30.104 30.300 0.033 0.000 0.893 421 R HN 0.171 nan 8.270 nan 0.000 0.459 422 L N 2.133 123.388 121.223 0.053 0.000 2.357 422 L HA 0.383 4.667 4.340 -0.092 0.000 0.273 422 L C -2.086 174.802 176.870 0.030 0.000 1.080 422 L CA -2.464 52.397 54.840 0.035 0.000 0.803 422 L CB 1.005 43.082 42.059 0.030 0.000 1.174 422 L HN -0.079 nan 8.230 nan 0.000 0.443 423 P HA -0.025 nan 4.420 nan 0.000 0.262 423 P C -0.145 177.161 177.300 0.011 0.000 1.182 423 P CA 0.463 63.571 63.100 0.013 0.000 0.761 423 P CB 0.315 32.019 31.700 0.006 0.000 0.795 424 D N 2.513 122.919 120.400 0.009 0.000 3.041 424 D HA -0.226 4.359 4.640 -0.092 0.000 0.220 424 D C -0.037 176.265 176.300 0.004 0.000 1.157 424 D CA 1.071 55.072 54.000 0.002 0.000 0.876 424 D CB -1.940 38.859 40.800 -0.002 0.000 1.107 424 D HN 0.578 nan 8.370 nan 0.000 0.422 425 N N -1.362 117.352 118.700 0.024 0.000 2.688 425 N HA -0.139 4.546 4.740 -0.092 0.000 0.258 425 N C -2.566 172.964 175.510 0.034 0.000 1.016 425 N CA 1.199 54.277 53.050 0.046 0.000 0.747 425 N CB 0.008 38.507 38.487 0.019 0.000 0.895 425 N HN 0.334 nan 8.380 nan 0.000 0.543 426 P HA 0.237 nan 4.420 nan 0.000 0.279 426 P C 0.530 177.829 177.300 -0.001 0.000 1.252 426 P CA -0.549 62.556 63.100 0.008 0.000 0.811 426 P CB 0.690 32.383 31.700 -0.011 0.000 1.035 427 I N 2.141 122.700 120.570 -0.020 0.000 2.668 427 I HA -0.057 4.057 4.170 -0.092 0.000 0.285 427 I C 1.798 177.834 176.117 -0.134 0.000 1.168 427 I CA 0.468 61.732 61.300 -0.060 0.000 1.424 427 I CB 0.020 37.982 38.000 -0.063 0.000 1.377 427 I HN 0.358 nan 8.210 nan 0.000 0.560 428 I N 2.135 122.600 120.570 -0.175 0.000 4.312 428 I HA 0.340 4.454 4.170 -0.092 0.000 0.324 428 I C -0.172 175.531 176.117 -0.689 0.000 1.298 428 I CA 0.166 61.227 61.300 -0.397 0.000 1.231 428 I CB 0.478 38.250 38.000 -0.380 0.000 1.152 428 I HN 0.170 nan 8.210 nan 0.000 0.421 429 F N 2.081 121.963 119.950 -0.114 0.000 2.578 429 F HA 0.831 5.314 4.527 -0.074 0.000 0.311 429 F C -0.216 175.464 175.800 -0.200 0.000 1.094 429 F CA -0.977 56.953 58.000 -0.116 0.000 0.923 429 F CB 2.150 41.114 39.000 -0.060 0.000 1.230 429 F HN -0.023 nan 8.300 nan 0.000 0.450 430 A N 1.467 124.255 122.820 -0.053 0.000 2.437 430 A HA 0.638 4.902 4.320 -0.092 0.000 0.293 430 A C -0.528 176.907 177.584 -0.248 0.000 1.038 430 A CA -0.694 51.183 52.037 -0.266 0.000 0.708 430 A CB 1.072 19.972 19.000 -0.167 0.000 1.251 430 A HN 0.832 nan 8.150 nan 0.000 0.409 431 S N 1.620 117.002 115.700 -0.530 0.000 2.579 431 S HA 0.182 4.596 4.470 -0.092 0.000 0.275 431 S C 0.337 174.904 174.600 -0.055 0.000 1.345 431 S CA 0.189 58.150 58.200 -0.399 0.000 1.031 431 S CB 0.655 63.466 63.200 -0.649 0.000 0.892 431 S HN 0.574 nan 8.310 nan 0.000 0.529 432 D N 1.905 122.302 120.400 -0.006 0.000 2.133 432 D HA -0.085 4.500 4.640 -0.092 0.000 0.195 432 D C 2.072 178.404 176.300 0.053 0.000 0.997 432 D CA 1.699 55.725 54.000 0.043 0.000 0.840 432 D CB -0.595 40.230 40.800 0.043 0.000 0.947 432 D HN 0.609 nan 8.370 nan 0.000 0.452 433 S N -0.042 115.690 115.700 0.052 0.000 2.368 433 S HA -0.152 4.262 4.470 -0.092 0.000 0.225 433 S C 1.732 176.374 174.600 0.070 0.000 1.030 433 S CA 0.500 58.734 58.200 0.057 0.000 0.999 433 S CB -0.408 62.840 63.200 0.080 0.000 0.844 433 S HN 0.325 nan 8.310 nan 0.000 0.459 434 F N 2.360 122.284 119.950 -0.045 0.000 2.126 434 F HA -0.083 4.388 4.527 -0.093 0.000 0.299 434 F C 1.752 177.567 175.800 0.026 0.000 1.096 434 F CA 1.234 59.226 58.000 -0.014 0.000 1.255 434 F CB -0.283 38.691 39.000 -0.043 0.000 0.997 434 F HN 0.094 nan 8.300 nan 0.000 0.479 435 L N -0.196 121.110 121.223 0.137 0.000 2.093 435 L HA -0.216 4.069 4.340 -0.092 0.000 0.208 435 L C 2.469 179.318 176.870 -0.034 0.000 1.085 435 L CA 1.355 56.240 54.840 0.075 0.000 0.755 435 L CB -0.903 41.234 42.059 0.129 0.000 0.904 435 L HN 0.226 nan 8.230 nan 0.000 0.435 436 Q N -0.255 119.522 119.800 -0.039 0.000 2.079 436 Q HA -0.228 4.056 4.340 -0.092 0.000 0.200 436 Q C 2.242 178.160 176.000 -0.136 0.000 0.974 436 Q CA 1.321 57.084 55.803 -0.067 0.000 0.840 436 Q CB -0.256 28.457 28.738 -0.042 0.000 0.898 436 Q HN 0.327 nan 8.270 nan 0.000 0.430 437 L N 0.820 121.924 121.223 -0.198 0.000 2.012 437 L HA -0.176 4.109 4.340 -0.092 0.000 0.210 437 L C 2.285 178.943 176.870 -0.355 0.000 1.073 437 L CA 2.562 57.204 54.840 -0.329 0.000 0.748 437 L CB -0.853 40.958 42.059 -0.413 0.000 0.891 437 L HN 0.335 nan 8.230 nan 0.000 0.431 438 T N -4.951 109.405 114.554 -0.329 0.000 3.065 438 T HA 0.136 4.430 4.350 -0.092 0.000 0.252 438 T C 0.854 175.458 174.700 -0.160 0.000 1.099 438 T CA 0.493 62.491 62.100 -0.170 0.000 1.063 438 T CB -0.170 68.609 68.868 -0.148 0.000 0.948 438 T HN 0.571 nan 8.240 nan 0.000 0.506 439 E N -0.925 119.172 120.200 -0.170 0.000 3.927 439 E HA -0.179 4.116 4.350 -0.092 0.000 0.330 439 E C -0.958 175.496 176.600 -0.244 0.000 0.751 439 E CA 0.478 56.753 56.400 -0.207 0.000 1.254 439 E CB -2.199 27.350 29.700 -0.252 0.000 1.643 439 E HN 0.698 nan 8.360 nan 0.000 0.430 440 Y N 1.299 121.575 120.300 -0.040 0.000 2.307 440 Y HA 0.306 4.800 4.550 -0.094 0.000 0.324 440 Y C 1.317 177.212 175.900 -0.007 0.000 1.238 440 Y CA -0.067 58.014 58.100 -0.031 0.000 1.280 440 Y CB 1.029 39.465 38.460 -0.040 0.000 1.248 440 Y HN 0.015 nan 8.280 nan 0.000 0.508 441 S N 1.554 117.353 115.700 0.165 0.000 2.617 441 S HA 0.264 4.679 4.470 -0.092 0.000 0.269 441 S C 1.142 175.809 174.600 0.111 0.000 1.292 441 S CA -0.810 57.459 58.200 0.114 0.000 1.010 441 S CB 1.434 64.685 63.200 0.085 0.000 0.944 441 S HN 0.855 nan 8.310 nan 0.000 0.536 442 R N 0.654 121.212 120.500 0.097 0.000 2.081 442 R HA -0.136 4.149 4.340 -0.092 0.000 0.235 442 R C 2.249 178.521 176.300 -0.046 0.000 1.131 442 R CA 1.824 57.954 56.100 0.049 0.000 0.960 442 R CB -0.479 29.868 30.300 0.078 0.000 0.856 442 R HN 0.946 nan 8.270 nan 0.000 0.436 443 E N 0.409 120.630 120.200 0.035 0.000 2.160 443 E HA -0.223 4.072 4.350 -0.092 0.000 0.195 443 E C 1.355 177.913 176.600 -0.070 0.000 0.991 443 E CA 1.437 57.840 56.400 0.004 0.000 0.810 443 E CB 0.097 29.917 29.700 0.200 0.000 0.742 443 E HN 0.479 nan 8.360 nan 0.000 0.466 444 E N -0.437 119.737 120.200 -0.042 0.000 2.274 444 E HA -0.145 4.149 4.350 -0.092 0.000 0.194 444 E C 1.683 178.130 176.600 -0.255 0.000 0.996 444 E CA 1.079 57.425 56.400 -0.090 0.000 0.840 444 E CB 0.086 29.797 29.700 0.019 0.000 0.772 444 E HN 0.484 nan 8.360 nan 0.000 0.491 445 I N -2.952 117.467 120.570 -0.253 0.000 4.323 445 I HA 0.129 4.244 4.170 -0.092 0.000 0.328 445 I C 0.359 176.364 176.117 -0.187 0.000 1.310 445 I CA -0.156 60.949 61.300 -0.324 0.000 1.186 445 I CB 0.101 37.930 38.000 -0.285 0.000 1.130 445 I HN -0.197 nan 8.210 nan 0.000 0.411 446 L N 3.250 124.331 121.223 -0.238 0.000 2.525 446 L HA 0.339 4.623 4.340 -0.092 0.000 0.278 446 L C 1.501 178.240 176.870 -0.218 0.000 1.218 446 L CA 1.026 55.693 54.840 -0.289 0.000 0.878 446 L CB -0.042 41.694 42.059 -0.537 0.000 1.127 446 L HN 0.676 nan 8.230 nan 0.000 0.492 447 G N 2.548 111.250 108.800 -0.163 0.000 2.179 447 G HA2 -0.262 3.642 3.960 -0.092 0.000 0.260 447 G HA3 -0.262 3.642 3.960 -0.092 0.000 0.260 447 G C 0.302 175.168 174.900 -0.058 0.000 0.977 447 G CA -0.098 44.939 45.100 -0.104 0.000 0.641 447 G HN 0.600 nan 8.290 nan 0.000 0.533 448 R N 0.129 120.608 120.500 -0.035 0.000 2.664 448 R HA 0.426 4.711 4.340 -0.092 0.000 0.286 448 R C 0.056 176.417 176.300 0.101 0.000 0.967 448 R CA -0.871 55.249 56.100 0.035 0.000 0.933 448 R CB 0.851 31.164 30.300 0.022 0.000 1.146 448 R HN 0.190 nan 8.270 nan 0.000 0.468 449 N N 0.971 119.721 118.700 0.084 0.000 2.518 449 N HA -0.056 4.629 4.740 -0.092 0.000 0.266 449 N C 0.490 175.999 175.510 -0.002 0.000 1.196 449 N CA 0.084 53.151 53.050 0.028 0.000 0.947 449 N CB 1.176 39.659 38.487 -0.007 0.000 1.098 449 N HN 0.580 nan 8.380 nan 0.000 0.450 450 C N 3.473 122.664 119.300 -0.181 0.000 2.511 450 C HA 0.028 4.433 4.460 -0.092 0.000 0.277 450 C C 2.345 176.927 174.990 -0.679 0.000 1.451 450 C CA -0.035 58.656 59.018 -0.545 0.000 1.735 450 C CB -1.551 25.977 27.740 -0.354 0.000 1.704 450 C HN 0.795 nan 8.230 nan 0.000 0.571 451 R N 0.719 121.009 120.500 -0.350 0.000 2.293 451 R HA -0.145 4.140 4.340 -0.092 0.000 0.219 451 R C 1.724 177.898 176.300 -0.211 0.000 1.091 451 R CA 1.888 57.837 56.100 -0.252 0.000 1.004 451 R CB -1.111 29.111 30.300 -0.130 0.000 0.865 451 R HN 0.631 nan 8.270 nan 0.000 0.469 452 F N 0.073 119.987 119.950 -0.061 0.000 2.408 452 F HA 0.059 4.530 4.527 -0.094 0.000 0.300 452 F C 1.409 177.212 175.800 0.005 0.000 1.090 452 F CA 0.441 58.412 58.000 -0.049 0.000 1.427 452 F CB -0.322 38.620 39.000 -0.097 0.000 1.070 452 F HN -0.102 nan 8.300 nan 0.000 0.549 453 L N 0.089 121.114 121.223 -0.330 0.000 2.465 453 L HA 0.010 4.295 4.340 -0.092 0.000 0.224 453 L C 0.887 177.744 176.870 -0.021 0.000 1.145 453 L CA 0.463 55.257 54.840 -0.078 0.000 0.834 453 L CB -0.645 41.296 42.059 -0.196 0.000 0.944 453 L HN 0.276 nan 8.230 nan 0.000 0.451 454 Q N -0.716 119.036 119.800 -0.080 0.000 2.260 454 Q HA 0.556 4.840 4.340 -0.092 0.000 0.242 454 Q C 0.206 176.116 176.000 -0.149 0.000 0.932 454 Q CA -0.013 55.746 55.803 -0.073 0.000 0.891 454 Q CB 1.720 30.389 28.738 -0.115 0.000 1.222 454 Q HN 0.160 nan 8.270 nan 0.000 0.453 455 G N 0.165 108.830 108.800 -0.224 0.000 2.782 455 G HA2 0.329 4.233 3.960 -0.092 0.000 0.304 455 G HA3 0.329 4.233 3.960 -0.092 0.000 0.304 455 G C -2.387 172.328 174.900 -0.308 0.000 1.315 455 G CA -0.949 43.769 45.100 -0.637 0.000 0.791 455 G HN 0.339 nan 8.290 nan 0.000 0.519 456 P HA -0.001 nan 4.420 nan 0.000 0.218 456 P C 1.092 178.389 177.300 -0.006 0.000 1.148 456 P CA 1.215 64.252 63.100 -0.106 0.000 0.822 456 P CB 0.298 31.946 31.700 -0.085 0.000 0.784 457 E N -1.721 118.539 120.200 0.100 0.000 2.479 457 E HA 0.044 4.339 4.350 -0.092 0.000 0.193 457 E C -0.026 176.552 176.600 -0.038 0.000 1.049 457 E CA 0.085 56.504 56.400 0.032 0.000 0.870 457 E CB -0.220 29.484 29.700 0.006 0.000 0.944 457 E HN 0.189 nan 8.360 nan 0.000 0.492 458 T N 1.946 116.497 114.554 -0.006 0.000 2.853 458 T HA -0.054 4.240 4.350 -0.092 0.000 0.298 458 T C -0.031 174.632 174.700 -0.062 0.000 0.978 458 T CA 0.059 62.114 62.100 -0.075 0.000 1.152 458 T CB 0.584 69.416 68.868 -0.059 0.000 0.914 458 T HN 0.054 nan 8.240 nan 0.000 0.539 459 D N 2.813 123.178 120.400 -0.058 0.000 2.346 459 D HA 0.005 4.589 4.640 -0.092 0.000 0.260 459 D C 1.003 177.295 176.300 -0.014 0.000 1.252 459 D CA -0.532 53.459 54.000 -0.015 0.000 0.895 459 D CB 0.584 41.400 40.800 0.027 0.000 1.097 459 D HN 0.286 nan 8.370 nan 0.000 0.489 460 R N 3.280 123.770 120.500 -0.016 0.000 2.189 460 R HA -0.060 4.224 4.340 -0.092 0.000 0.218 460 R C 1.786 178.082 176.300 -0.007 0.000 1.074 460 R CA 0.683 56.771 56.100 -0.020 0.000 0.991 460 R CB -0.801 29.485 30.300 -0.023 0.000 0.883 460 R HN 0.522 nan 8.270 nan 0.000 0.457 461 A N 0.564 123.387 122.820 0.005 0.000 1.933 461 A HA -0.129 4.136 4.320 -0.092 0.000 0.218 461 A C 2.105 179.704 177.584 0.025 0.000 1.175 461 A CA 1.933 53.978 52.037 0.015 0.000 0.628 461 A CB -0.664 18.349 19.000 0.022 0.000 0.814 461 A HN 0.278 nan 8.150 nan 0.000 0.444 462 T N -0.407 114.167 114.554 0.034 0.000 2.821 462 T HA -0.082 4.213 4.350 -0.092 0.000 0.267 462 T C 1.845 176.563 174.700 0.031 0.000 1.046 462 T CA 1.404 63.536 62.100 0.053 0.000 1.139 462 T CB -0.368 68.549 68.868 0.081 0.000 0.871 462 T HN 0.162 nan 8.240 nan 0.000 0.454 463 V N 1.509 121.421 119.914 -0.004 0.000 2.407 463 V HA -0.169 3.896 4.120 -0.092 0.000 0.248 463 V C 2.589 178.673 176.094 -0.018 0.000 1.055 463 V CA 1.679 63.960 62.300 -0.031 0.000 1.049 463 V CB -0.620 31.169 31.823 -0.057 0.000 0.662 463 V HN 0.342 nan 8.190 nan 0.000 0.455 464 R N 0.297 120.792 120.500 -0.007 0.000 2.096 464 R HA -0.178 4.106 4.340 -0.092 0.000 0.235 464 R C 2.336 178.641 176.300 0.008 0.000 1.127 464 R CA 1.536 57.633 56.100 -0.004 0.000 0.968 464 R CB -0.168 30.131 30.300 -0.000 0.000 0.861 464 R HN 0.486 nan 8.270 nan 0.000 0.440 465 K N 0.023 120.438 120.400 0.025 0.000 2.063 465 K HA -0.143 4.122 4.320 -0.092 0.000 0.208 465 K C 2.010 178.635 176.600 0.040 0.000 1.048 465 K CA 1.745 58.055 56.287 0.039 0.000 0.928 465 K CB -0.144 32.392 32.500 0.060 0.000 0.713 465 K HN 0.250 nan 8.250 nan 0.000 0.442 466 I N 0.437 121.034 120.570 0.045 0.000 2.252 466 I HA -0.231 3.884 4.170 -0.092 0.000 0.245 466 I C 2.552 178.663 176.117 -0.010 0.000 1.102 466 I CA 0.823 62.155 61.300 0.054 0.000 1.385 466 I CB -0.154 37.885 38.000 0.065 0.000 1.064 466 I HN 0.062 nan 8.210 nan 0.000 0.414 467 R N 1.587 122.070 120.500 -0.029 0.000 2.083 467 R HA -0.209 4.075 4.340 -0.092 0.000 0.237 467 R C 1.746 178.024 176.300 -0.036 0.000 1.137 467 R CA 2.007 58.078 56.100 -0.049 0.000 0.951 467 R CB -0.589 29.687 30.300 -0.040 0.000 0.851 467 R HN 0.265 nan 8.270 nan 0.000 0.434 468 D N -0.094 120.299 120.400 -0.012 0.000 2.144 468 D HA -0.100 4.485 4.640 -0.092 0.000 0.199 468 D C 1.698 178.003 176.300 0.008 0.000 0.984 468 D CA 1.698 55.698 54.000 0.001 0.000 0.834 468 D CB -0.411 40.395 40.800 0.011 0.000 0.955 468 D HN 0.408 nan 8.370 nan 0.000 0.465 469 A N 0.522 123.347 122.820 0.008 0.000 1.902 469 A HA -0.123 4.141 4.320 -0.092 0.000 0.217 469 A C 2.357 179.953 177.584 0.021 0.000 1.181 469 A CA 0.873 52.923 52.037 0.022 0.000 0.623 469 A CB -0.678 18.334 19.000 0.021 0.000 0.818 469 A HN 0.188 nan 8.150 nan 0.000 0.443 470 I N -0.059 120.465 120.570 -0.077 0.000 2.179 470 I HA -0.231 3.884 4.170 -0.092 0.000 0.242 470 I C 1.770 177.876 176.117 -0.019 0.000 1.088 470 I CA 1.480 62.648 61.300 -0.221 0.000 1.357 470 I CB -0.408 37.333 38.000 -0.432 0.000 1.051 470 I HN 0.227 nan 8.210 nan 0.000 0.409 471 D N 0.738 121.130 120.400 -0.013 0.000 2.178 471 D HA -0.147 4.438 4.640 -0.092 0.000 0.201 471 D C 1.488 177.824 176.300 0.059 0.000 0.980 471 D CA 1.295 55.310 54.000 0.026 0.000 0.842 471 D CB -0.442 40.362 40.800 0.007 0.000 0.948 471 D HN 0.403 nan 8.370 nan 0.000 0.472 472 N N 0.285 119.022 118.700 0.061 0.000 2.280 472 N HA 0.047 4.731 4.740 -0.092 0.000 0.192 472 N C -0.521 175.045 175.510 0.093 0.000 1.109 472 N CA -0.052 53.037 53.050 0.064 0.000 0.855 472 N CB 0.277 38.791 38.487 0.045 0.000 0.974 472 N HN 0.013 nan 8.380 nan 0.000 0.482 473 Q N 0.049 119.947 119.800 0.163 0.000 2.452 473 Q HA -0.171 4.114 4.340 -0.092 0.000 0.318 473 Q C -0.734 175.350 176.000 0.140 0.000 1.386 473 Q CA 0.828 56.763 55.803 0.219 0.000 0.872 473 Q CB -2.265 26.546 28.738 0.122 0.000 1.151 473 Q HN 0.510 nan 8.270 nan 0.000 0.417 474 T N -3.378 111.263 114.554 0.146 0.000 2.916 474 T HA 0.572 4.867 4.350 -0.092 0.000 0.292 474 T C -0.039 174.708 174.700 0.079 0.000 1.064 474 T CA -0.928 61.224 62.100 0.087 0.000 1.011 474 T CB 2.253 71.156 68.868 0.059 0.000 1.152 474 T HN 0.333 nan 8.240 nan 0.000 0.510 475 E N 0.264 120.488 120.200 0.040 0.000 2.374 475 E HA 0.627 4.921 4.350 -0.092 0.000 0.260 475 E C -0.943 175.639 176.600 -0.030 0.000 1.101 475 E CA -0.994 55.389 56.400 -0.028 0.000 0.907 475 E CB 1.401 31.116 29.700 0.025 0.000 1.014 475 E HN 0.480 nan 8.360 nan 0.000 0.427 476 V N 1.189 121.027 119.914 -0.127 0.000 3.120 476 V HA 0.408 4.472 4.120 -0.092 0.000 0.303 476 V C -1.483 174.579 176.094 -0.053 0.000 1.238 476 V CA -0.390 61.889 62.300 -0.035 0.000 1.008 476 V CB 2.859 34.689 31.823 0.011 0.000 1.064 476 V HN 0.932 nan 8.190 nan 0.000 0.434 477 T N 4.522 119.124 114.554 0.080 0.000 2.881 477 T HA 0.737 5.031 4.350 -0.092 0.000 0.291 477 T C -0.736 174.043 174.700 0.131 0.000 0.990 477 T CA -0.307 61.868 62.100 0.125 0.000 0.976 477 T CB 1.341 70.313 68.868 0.174 0.000 0.970 477 T HN 1.181 nan 8.240 nan 0.000 0.438 478 V N 1.195 121.220 119.914 0.184 0.000 3.182 478 V HA 0.734 4.799 4.120 -0.092 0.000 0.308 478 V C -1.646 174.595 176.094 0.246 0.000 1.240 478 V CA -1.255 61.169 62.300 0.208 0.000 1.063 478 V CB 2.230 34.186 31.823 0.222 0.000 1.076 478 V HN 0.774 nan 8.190 nan 0.000 0.446 479 Q N 1.903 121.860 119.800 0.261 0.000 2.340 479 Q HA 0.852 5.137 4.340 -0.092 0.000 0.268 479 Q C -1.089 175.191 176.000 0.468 0.000 1.031 479 Q CA -0.640 55.374 55.803 0.351 0.000 0.804 479 Q CB 2.566 31.447 28.738 0.239 0.000 1.286 479 Q HN 0.881 nan 8.270 nan 0.000 0.448 480 L N -1.307 120.142 121.223 0.377 0.000 2.540 480 L HA 0.640 4.925 4.340 -0.092 0.000 0.256 480 L C -1.205 175.483 176.870 -0.303 0.000 1.001 480 L CA -1.328 53.557 54.840 0.074 0.000 0.843 480 L CB 1.431 43.483 42.059 -0.011 0.000 1.436 480 L HN 0.438 nan 8.230 nan 0.000 0.410 481 I N 2.343 122.501 120.570 -0.685 0.000 2.471 481 I HA 0.296 4.411 4.170 -0.092 0.000 0.286 481 I C -0.107 175.639 176.117 -0.618 0.000 1.079 481 I CA 0.386 61.155 61.300 -0.884 0.000 1.398 481 I CB 0.602 38.065 38.000 -0.896 0.000 1.403 481 I HN 0.798 nan 8.210 nan 0.000 0.530 482 N N 4.800 122.966 118.700 -0.891 0.000 2.577 482 N HA 0.556 5.241 4.740 -0.092 0.000 0.285 482 N C -1.635 173.314 175.510 -0.935 0.000 1.309 482 N CA -0.627 51.956 53.050 -0.778 0.000 0.798 482 N CB 2.226 40.162 38.487 -0.918 0.000 1.463 482 N HN 0.265 nan 8.380 nan 0.000 0.518 483 Y N -0.049 120.019 120.300 -0.387 0.000 2.477 483 Y HA 0.258 4.753 4.550 -0.093 0.000 0.347 483 Y C 0.639 176.659 175.900 0.199 0.000 0.981 483 Y CA -0.827 57.230 58.100 -0.071 0.000 1.033 483 Y CB 1.712 40.146 38.460 -0.042 0.000 1.245 483 Y HN 0.461 nan 8.280 nan 0.000 0.455 484 T N -1.853 112.920 114.554 0.364 0.000 2.788 484 T HA 0.181 4.476 4.350 -0.092 0.000 0.280 484 T C 1.315 176.062 174.700 0.079 0.000 0.984 484 T CA -0.583 61.648 62.100 0.219 0.000 0.972 484 T CB 1.021 69.933 68.868 0.072 0.000 1.039 484 T HN 0.787 nan 8.240 nan 0.000 0.530 485 K N 0.234 120.465 120.400 -0.282 0.000 2.074 485 K HA -0.161 4.104 4.320 -0.092 0.000 0.209 485 K C 2.160 178.665 176.600 -0.158 0.000 1.048 485 K CA 1.899 57.896 56.287 -0.483 0.000 0.926 485 K CB -0.541 31.379 32.500 -0.968 0.000 0.713 485 K HN 0.735 nan 8.250 nan 0.000 0.444 486 S N -1.535 114.099 115.700 -0.110 0.000 2.593 486 S HA 0.174 4.588 4.470 -0.092 0.000 0.217 486 S C 1.111 175.726 174.600 0.024 0.000 0.966 486 S CA 0.311 58.485 58.200 -0.044 0.000 0.914 486 S CB 0.526 63.696 63.200 -0.051 0.000 0.776 486 S HN 0.564 nan 8.310 nan 0.000 0.523 487 G N 1.232 110.084 108.800 0.087 0.000 2.157 487 G HA2 -0.263 3.642 3.960 -0.092 0.000 0.239 487 G HA3 -0.263 3.642 3.960 -0.092 0.000 0.239 487 G C -0.084 174.932 174.900 0.193 0.000 0.982 487 G CA 0.063 45.276 45.100 0.189 0.000 0.650 487 G HN 0.697 nan 8.290 nan 0.000 0.527 488 K N 1.137 121.601 120.400 0.106 0.000 2.368 488 K HA 0.358 4.623 4.320 -0.092 0.000 0.282 488 K C 0.438 177.031 176.600 -0.012 0.000 1.035 488 K CA -0.150 56.167 56.287 0.051 0.000 0.973 488 K CB 0.244 32.773 32.500 0.047 0.000 0.957 488 K HN 0.231 nan 8.250 nan 0.000 0.474 489 K N 3.830 124.125 120.400 -0.175 0.000 2.144 489 K HA 0.263 4.528 4.320 -0.092 0.000 0.270 489 K C -0.627 175.902 176.600 -0.119 0.000 1.005 489 K CA -0.475 55.541 56.287 -0.451 0.000 0.932 489 K CB 0.552 32.719 32.500 -0.554 0.000 1.021 489 K HN 0.435 nan 8.250 nan 0.000 0.462 490 F N -1.259 118.503 119.950 -0.314 0.000 2.619 490 F HA 0.443 4.915 4.527 -0.093 0.000 0.308 490 F C -1.387 174.304 175.800 -0.181 0.000 1.097 490 F CA -1.575 56.337 58.000 -0.148 0.000 0.953 490 F CB 0.438 39.403 39.000 -0.057 0.000 1.287 490 F HN 0.413 nan 8.300 nan 0.000 0.446 491 W N 2.328 123.672 121.300 0.073 0.000 2.238 491 W HA 0.381 4.984 4.660 -0.095 0.000 0.321 491 W C 0.105 176.732 176.519 0.180 0.000 1.293 491 W CA 0.180 57.549 57.345 0.041 0.000 1.204 491 W CB 0.834 30.333 29.460 0.063 0.000 1.167 491 W HN 0.589 nan 8.180 nan 0.000 0.553 492 N N 3.930 122.845 118.700 0.358 0.000 2.524 492 N HA 0.172 4.856 4.740 -0.092 0.000 0.261 492 N C -1.879 173.847 175.510 0.360 0.000 0.998 492 N CA -0.709 52.563 53.050 0.370 0.000 0.915 492 N CB 0.836 39.464 38.487 0.236 0.000 1.187 492 N HN 0.350 nan 8.380 nan 0.000 0.507 493 L N 5.093 126.506 121.223 0.316 0.000 2.342 493 L HA 0.485 4.769 4.340 -0.092 0.000 0.285 493 L C -1.284 175.772 176.870 0.310 0.000 1.095 493 L CA -0.241 54.748 54.840 0.248 0.000 0.843 493 L CB -0.675 41.465 42.059 0.136 0.000 1.201 493 L HN 0.432 nan 8.230 nan 0.000 0.445 494 F N 5.067 125.114 119.950 0.161 0.000 2.458 494 F HA 0.484 4.958 4.527 -0.088 0.000 0.336 494 F C -0.902 175.004 175.800 0.178 0.000 1.114 494 F CA -0.589 57.510 58.000 0.164 0.000 0.987 494 F CB 0.972 40.049 39.000 0.128 0.000 1.130 494 F HN 0.662 nan 8.300 nan 0.000 0.458 495 H N 6.018 124.667 119.070 -0.701 0.000 2.609 495 H HA 0.598 5.096 4.556 -0.096 0.000 0.344 495 H C -1.918 172.890 175.328 -0.867 0.000 1.040 495 H CA -0.708 54.971 56.048 -0.616 0.000 1.216 495 H CB 1.679 31.295 29.762 -0.243 0.000 1.529 495 H HN 0.866 nan 8.280 nan 0.000 0.519 496 L N 5.281 125.766 121.223 -1.229 0.000 2.329 496 L HA 0.493 4.777 4.340 -0.092 0.000 0.279 496 L C -1.385 175.126 176.870 -0.599 0.000 1.014 496 L CA -0.389 54.033 54.840 -0.697 0.000 0.814 496 L CB 1.237 43.106 42.059 -0.317 0.000 1.257 496 L HN 0.902 nan 8.230 nan 0.000 0.424 497 Q N 4.406 124.092 119.800 -0.190 0.000 2.391 497 Q HA 0.594 4.879 4.340 -0.092 0.000 0.279 497 Q C -2.979 173.071 176.000 0.084 0.000 1.028 497 Q CA -2.056 53.730 55.803 -0.028 0.000 0.836 497 Q CB 2.197 30.941 28.738 0.009 0.000 1.414 497 Q HN 0.288 nan 8.270 nan 0.000 0.397 498 P HA 0.116 nan 4.420 nan 0.000 0.274 498 P C -0.834 176.370 177.300 -0.159 0.000 1.231 498 P CA -0.308 62.624 63.100 -0.279 0.000 0.790 498 P CB 0.718 32.206 31.700 -0.352 0.000 0.951 499 M N 3.087 122.579 119.600 -0.181 0.000 2.149 499 M HA 0.281 4.706 4.480 -0.092 0.000 0.342 499 M C -0.035 176.184 176.300 -0.136 0.000 1.068 499 M CA -0.499 54.756 55.300 -0.075 0.000 0.991 499 M CB 0.565 33.203 32.600 0.064 0.000 1.596 499 M HN 0.346 nan 8.290 nan 0.000 0.439 500 R N 1.920 122.359 120.500 -0.102 0.000 2.540 500 R HA 0.378 4.663 4.340 -0.092 0.000 0.287 500 R C -0.281 175.966 176.300 -0.089 0.000 0.980 500 R CA -0.769 55.265 56.100 -0.110 0.000 0.966 500 R CB 1.269 31.519 30.300 -0.083 0.000 1.106 500 R HN 0.627 nan 8.270 nan 0.000 0.480 501 D N 0.142 120.482 120.400 -0.100 0.000 2.478 501 D HA -0.088 4.497 4.640 -0.092 0.000 0.274 501 D C 0.828 177.096 176.300 -0.053 0.000 1.234 501 D CA -0.419 53.534 54.000 -0.078 0.000 1.069 501 D CB 0.325 41.067 40.800 -0.096 0.000 1.113 501 D HN 0.578 nan 8.370 nan 0.000 0.571 502 Q N -1.212 118.563 119.800 -0.041 0.000 2.364 502 Q HA -0.107 4.177 4.340 -0.092 0.000 0.209 502 Q C 0.543 176.525 176.000 -0.030 0.000 0.977 502 Q CA 0.809 56.594 55.803 -0.030 0.000 0.885 502 Q CB -0.132 28.593 28.738 -0.023 0.000 0.941 502 Q HN 0.154 nan 8.270 nan 0.000 0.464 503 K N -0.152 120.226 120.400 -0.036 0.000 2.372 503 K HA 0.199 4.464 4.320 -0.092 0.000 0.200 503 K C 0.891 177.469 176.600 -0.037 0.000 1.022 503 K CA 0.484 56.752 56.287 -0.033 0.000 1.125 503 K CB 0.961 33.442 32.500 -0.032 0.000 0.855 503 K HN 0.419 nan 8.250 nan 0.000 0.524 504 G N 1.711 110.485 108.800 -0.044 0.000 2.179 504 G HA2 -0.214 3.690 3.960 -0.092 0.000 0.260 504 G HA3 -0.214 3.690 3.960 -0.092 0.000 0.260 504 G C -0.346 174.518 174.900 -0.061 0.000 0.977 504 G CA 0.082 45.154 45.100 -0.047 0.000 0.641 504 G HN 0.283 nan 8.290 nan 0.000 0.533 505 D N 0.244 120.602 120.400 -0.070 0.000 2.302 505 D HA 0.417 5.001 4.640 -0.092 0.000 0.248 505 D C 0.816 177.038 176.300 -0.129 0.000 1.094 505 D CA -0.252 53.697 54.000 -0.085 0.000 0.897 505 D CB 1.841 42.595 40.800 -0.077 0.000 1.200 505 D HN 0.073 nan 8.370 nan 0.000 0.429 506 V N 2.660 122.484 119.914 -0.151 0.000 2.479 506 V HA -0.038 4.026 4.120 -0.092 0.000 0.281 506 V C 1.435 177.370 176.094 -0.265 0.000 1.031 506 V CA 0.508 62.663 62.300 -0.242 0.000 1.038 506 V CB 1.082 32.717 31.823 -0.313 0.000 0.981 506 V HN 0.564 nan 8.190 nan 0.000 0.478 507 Q N 3.963 123.558 119.800 -0.342 0.000 2.390 507 Q HA 0.160 4.445 4.340 -0.092 0.000 0.216 507 Q C -0.574 175.050 176.000 -0.627 0.000 0.916 507 Q CA 0.583 56.078 55.803 -0.514 0.000 0.911 507 Q CB 0.619 28.970 28.738 -0.645 0.000 1.035 507 Q HN 0.727 nan 8.270 nan 0.000 0.541 508 Y N -1.724 118.494 120.300 -0.136 0.000 2.615 508 Y HA 0.449 4.943 4.550 -0.093 0.000 0.341 508 Y C -1.157 174.609 175.900 -0.223 0.000 1.089 508 Y CA -1.371 56.691 58.100 -0.064 0.000 1.049 508 Y CB 1.200 39.681 38.460 0.034 0.000 1.296 508 Y HN -0.111 nan 8.280 nan 0.000 0.470 509 F N 1.505 121.587 119.950 0.221 0.000 2.480 509 F HA 0.665 5.135 4.527 -0.095 0.000 0.329 509 F C -0.334 175.542 175.800 0.127 0.000 1.091 509 F CA -0.722 57.355 58.000 0.129 0.000 0.972 509 F CB 1.292 40.346 39.000 0.090 0.000 1.150 509 F HN 0.109 nan 8.300 nan 0.000 0.467 510 I N 1.784 122.513 120.570 0.264 0.000 2.404 510 I HA 0.606 4.721 4.170 -0.092 0.000 0.293 510 I C 0.088 176.298 176.117 0.155 0.000 0.992 510 I CA -0.511 60.898 61.300 0.181 0.000 1.149 510 I CB 1.792 39.847 38.000 0.092 0.000 1.315 510 I HN 0.678 nan 8.210 nan 0.000 0.446 511 G N 5.271 114.190 108.800 0.198 0.000 2.590 511 G HA2 0.647 4.551 3.960 -0.092 0.000 0.310 511 G HA3 0.647 4.551 3.960 -0.092 0.000 0.310 511 G C -1.356 173.711 174.900 0.279 0.000 1.347 511 G CA -0.357 44.876 45.100 0.221 0.000 0.963 511 G HN 0.325 nan 8.290 nan 0.000 0.494 512 V N 2.065 122.087 119.914 0.181 0.000 2.540 512 V HA 0.469 4.534 4.120 -0.092 0.000 0.302 512 V C -0.672 175.630 176.094 0.346 0.000 1.035 512 V CA -0.808 61.652 62.300 0.267 0.000 0.873 512 V CB 1.708 33.636 31.823 0.174 0.000 0.992 512 V HN 0.767 nan 8.190 nan 0.000 0.428 513 Q N 3.596 123.639 119.800 0.405 0.000 2.333 513 Q HA 0.635 4.920 4.340 -0.092 0.000 0.265 513 Q C -0.970 175.205 176.000 0.292 0.000 0.989 513 Q CA -0.367 55.691 55.803 0.425 0.000 0.842 513 Q CB 2.259 31.283 28.738 0.478 0.000 1.262 513 Q HN 0.618 nan 8.270 nan 0.000 0.451 514 L N 4.375 125.754 121.223 0.259 0.000 2.277 514 L HA 0.388 4.673 4.340 -0.092 0.000 0.284 514 L C -0.957 176.039 176.870 0.211 0.000 1.028 514 L CA -0.465 54.486 54.840 0.184 0.000 0.835 514 L CB 0.586 42.725 42.059 0.135 0.000 1.215 514 L HN 0.612 nan 8.230 nan 0.000 0.425 515 D N 3.181 123.679 120.400 0.164 0.000 2.302 515 D HA 0.585 5.169 4.640 -0.092 0.000 0.248 515 D C -0.043 176.357 176.300 0.166 0.000 1.094 515 D CA -0.282 53.832 54.000 0.190 0.000 0.897 515 D CB 2.036 42.781 40.800 -0.092 0.000 1.200 515 D HN 0.633 nan 8.370 nan 0.000 0.429 516 G N -0.503 108.449 108.800 0.254 0.000 2.682 516 G HA2 0.391 4.296 3.960 -0.092 0.000 0.290 516 G HA3 0.391 4.296 3.960 -0.092 0.000 0.290 516 G C 0.477 175.536 174.900 0.265 0.000 1.425 516 G CA -0.215 45.003 45.100 0.196 0.000 0.807 516 G HN 0.455 nan 8.290 nan 0.000 0.482 517 T N -2.838 111.830 114.554 0.191 0.000 3.067 517 T HA 0.247 4.542 4.350 -0.092 0.000 0.257 517 T C 0.595 175.466 174.700 0.285 0.000 1.105 517 T CA 1.181 63.410 62.100 0.217 0.000 1.104 517 T CB -0.243 68.698 68.868 0.122 0.000 0.925 517 T HN 0.785 nan 8.240 nan 0.000 0.498 518 E N -0.018 120.252 120.200 0.117 0.000 2.408 518 E HA 0.266 4.560 4.350 -0.092 0.000 0.275 518 E C -1.182 174.994 176.600 -0.707 0.000 0.935 518 E CA -1.085 55.199 56.400 -0.194 0.000 0.775 518 E CB 0.745 30.381 29.700 -0.108 0.000 1.277 518 E HN 0.208 nan 8.360 nan 0.000 0.455 519 H N 1.587 119.812 119.070 -1.407 0.000 3.004 519 H HA 0.163 4.665 4.556 -0.090 0.000 0.316 519 H C -0.304 174.709 175.328 -0.526 0.000 1.014 519 H CA 0.247 55.548 56.048 -1.245 0.000 1.454 519 H CB 0.860 29.849 29.762 -1.287 0.000 1.472 519 H HN 0.443 nan 8.280 nan 0.000 0.571 520 V N 4.088 123.596 119.914 -0.676 0.000 2.713 520 V HA 0.698 4.763 4.120 -0.092 0.000 0.307 520 V C -0.093 175.820 176.094 -0.302 0.000 1.052 520 V CA -0.972 61.121 62.300 -0.345 0.000 0.967 520 V CB 1.896 33.585 31.823 -0.224 0.000 1.019 520 V HN 0.929 nan 8.190 nan 0.000 0.459 521 R N 0.390 120.813 120.500 -0.128 0.000 2.869 521 R HA 0.656 4.940 4.340 -0.092 0.000 0.263 521 R C -0.509 175.763 176.300 -0.047 0.000 1.066 521 R CA -0.516 55.548 56.100 -0.060 0.000 0.960 521 R CB 0.905 31.203 30.300 -0.003 0.000 1.221 521 R HN 0.692 nan 8.270 nan 0.000 0.474 522 D N -0.159 120.225 120.400 -0.027 0.000 3.574 522 D HA -0.382 4.202 4.640 -0.092 0.000 0.153 522 D C 1.302 177.587 176.300 -0.026 0.000 0.965 522 D CA 2.337 56.324 54.000 -0.021 0.000 1.047 522 D CB -1.268 39.523 40.800 -0.015 0.000 0.492 522 D HN 0.657 nan 8.370 nan 0.000 0.492 523 A N 0.597 123.403 122.820 -0.023 0.000 1.902 523 A HA 0.128 4.392 4.320 -0.092 0.000 0.217 523 A C 2.298 179.865 177.584 -0.028 0.000 1.181 523 A CA 3.769 55.793 52.037 -0.022 0.000 0.623 523 A CB -0.859 18.131 19.000 -0.017 0.000 0.818 523 A HN 0.709 nan 8.150 nan 0.000 0.443 524 A N -0.320 122.479 122.820 -0.035 0.000 1.933 524 A HA -0.165 4.100 4.320 -0.092 0.000 0.218 524 A C 2.036 179.590 177.584 -0.050 0.000 1.175 524 A CA 1.787 53.800 52.037 -0.040 0.000 0.628 524 A CB -0.500 18.471 19.000 -0.048 0.000 0.814 524 A HN 0.708 nan 8.150 nan 0.000 0.444 525 E N -0.366 119.795 120.200 -0.064 0.000 2.047 525 E HA -0.272 4.023 4.350 -0.092 0.000 0.191 525 E C 2.244 178.818 176.600 -0.044 0.000 0.987 525 E CA 1.440 57.797 56.400 -0.072 0.000 0.799 525 E CB -0.137 29.513 29.700 -0.084 0.000 0.752 525 E HN 0.416 nan 8.360 nan 0.000 0.449 526 R N 1.208 121.687 120.500 -0.035 0.000 2.083 526 R HA -0.153 4.131 4.340 -0.092 0.000 0.237 526 R C 1.917 178.200 176.300 -0.028 0.000 1.137 526 R CA 2.299 58.382 56.100 -0.028 0.000 0.951 526 R CB -0.453 29.833 30.300 -0.023 0.000 0.851 526 R HN 0.297 nan 8.270 nan 0.000 0.434 527 E N -1.042 119.143 120.200 -0.025 0.000 2.153 527 E HA -0.085 4.209 4.350 -0.092 0.000 0.194 527 E C 1.861 178.449 176.600 -0.020 0.000 0.988 527 E CA 1.084 57.471 56.400 -0.021 0.000 0.811 527 E CB -0.261 29.428 29.700 -0.017 0.000 0.746 527 E HN 0.632 nan 8.360 nan 0.000 0.466 528 G N 0.955 109.744 108.800 -0.019 0.000 2.402 528 G HA2 -0.221 3.684 3.960 -0.092 0.000 0.216 528 G HA3 -0.221 3.684 3.960 -0.092 0.000 0.216 528 G C 1.742 176.633 174.900 -0.014 0.000 1.162 528 G CA 0.640 45.735 45.100 -0.008 0.000 0.777 528 G HN 0.119 nan 8.290 nan 0.000 0.539 529 V N 0.998 120.895 119.914 -0.028 0.000 2.427 529 V HA -0.176 3.888 4.120 -0.092 0.000 0.248 529 V C 2.874 178.922 176.094 -0.078 0.000 1.051 529 V CA 1.938 64.208 62.300 -0.050 0.000 1.048 529 V CB -0.430 31.367 31.823 -0.044 0.000 0.666 529 V HN 0.355 nan 8.190 nan 0.000 0.456 530 M N -0.707 118.858 119.600 -0.058 0.000 2.082 530 M HA -0.228 4.196 4.480 -0.092 0.000 0.258 530 M C 2.210 178.474 176.300 -0.060 0.000 1.069 530 M CA 1.981 57.245 55.300 -0.060 0.000 1.102 530 M CB -0.551 32.025 32.600 -0.040 0.000 1.336 530 M HN 0.368 nan 8.290 nan 0.000 0.404 531 L N 1.227 122.427 121.223 -0.039 0.000 2.017 531 L HA -0.136 4.148 4.340 -0.092 0.000 0.208 531 L C 2.237 179.088 176.870 -0.032 0.000 1.073 531 L CA 1.733 56.558 54.840 -0.025 0.000 0.745 531 L CB -0.649 41.409 42.059 -0.002 0.000 0.894 531 L HN 0.424 nan 8.230 nan 0.000 0.432 532 I N -3.040 117.509 120.570 -0.036 0.000 2.439 532 I HA -0.143 3.972 4.170 -0.092 0.000 0.251 532 I C 2.355 178.393 176.117 -0.132 0.000 1.139 532 I CA 1.373 62.654 61.300 -0.031 0.000 1.438 532 I CB -0.543 37.471 38.000 0.024 0.000 1.085 532 I HN 0.173 nan 8.210 nan 0.000 0.427 533 K N 2.214 122.471 120.400 -0.237 0.000 2.025 533 K HA -0.183 4.082 4.320 -0.092 0.000 0.207 533 K C 2.143 178.641 176.600 -0.170 0.000 1.049 533 K CA 1.759 57.841 56.287 -0.341 0.000 0.933 533 K CB -0.248 32.052 32.500 -0.332 0.000 0.714 533 K HN 0.199 nan 8.250 nan 0.000 0.438 534 K N 0.001 120.333 120.400 -0.113 0.000 2.063 534 K HA -0.066 4.199 4.320 -0.092 0.000 0.208 534 K C 1.802 178.359 176.600 -0.071 0.000 1.048 534 K CA 2.225 58.466 56.287 -0.077 0.000 0.928 534 K CB -0.836 31.631 32.500 -0.056 0.000 0.713 534 K HN 0.238 nan 8.250 nan 0.000 0.442 535 T N 0.371 114.887 114.554 -0.062 0.000 2.708 535 T HA -0.125 4.170 4.350 -0.092 0.000 0.266 535 T C 1.814 176.458 174.700 -0.094 0.000 1.037 535 T CA 1.505 63.568 62.100 -0.063 0.000 1.146 535 T CB -0.555 68.303 68.868 -0.015 0.000 0.865 535 T HN 0.397 nan 8.240 nan 0.000 0.435 536 A N 1.552 124.338 122.820 -0.057 0.000 1.940 536 A HA -0.164 4.100 4.320 -0.092 0.000 0.219 536 A C 2.179 179.731 177.584 -0.054 0.000 1.176 536 A CA 1.786 53.808 52.037 -0.026 0.000 0.631 536 A CB -0.574 18.496 19.000 0.116 0.000 0.814 536 A HN 0.597 nan 8.150 nan 0.000 0.446 537 E N -0.009 120.156 120.200 -0.059 0.000 2.077 537 E HA -0.178 4.117 4.350 -0.092 0.000 0.193 537 E C 1.776 178.331 176.600 -0.076 0.000 0.989 537 E CA 1.168 57.535 56.400 -0.056 0.000 0.800 537 E CB -0.194 29.474 29.700 -0.053 0.000 0.746 537 E HN 0.560 nan 8.360 nan 0.000 0.452 538 N N 0.723 119.365 118.700 -0.095 0.000 2.120 538 N HA -0.125 4.559 4.740 -0.092 0.000 0.188 538 N C 1.690 177.102 175.510 -0.163 0.000 1.024 538 N CA 0.920 53.903 53.050 -0.112 0.000 0.852 538 N CB -0.104 38.318 38.487 -0.110 0.000 1.003 538 N HN 0.149 nan 8.380 nan 0.000 0.424 539 I N 1.441 121.870 120.570 -0.235 0.000 2.439 539 I HA -0.160 3.954 4.170 -0.092 0.000 0.251 539 I C 2.108 178.115 176.117 -0.184 0.000 1.139 539 I CA 0.905 62.007 61.300 -0.331 0.000 1.438 539 I CB -1.131 36.535 38.000 -0.557 0.000 1.085 539 I HN 0.221 nan 8.210 nan 0.000 0.427 540 D N 1.181 121.514 120.400 -0.112 0.000 2.104 540 D HA -0.224 4.360 4.640 -0.092 0.000 0.194 540 D C 1.790 178.060 176.300 -0.050 0.000 0.994 540 D CA 1.263 55.231 54.000 -0.054 0.000 0.830 540 D CB 0.314 41.094 40.800 -0.032 0.000 0.959 540 D HN 0.302 nan 8.370 nan 0.000 0.452 541 E N 0.476 120.639 120.200 -0.063 0.000 2.077 541 E HA -0.159 4.135 4.350 -0.092 0.000 0.193 541 E C 2.123 178.686 176.600 -0.061 0.000 0.989 541 E CA 0.942 57.311 56.400 -0.053 0.000 0.800 541 E CB -0.325 29.343 29.700 -0.053 0.000 0.746 541 E HN 0.358 nan 8.360 nan 0.000 0.452 542 A N 1.135 123.898 122.820 -0.094 0.000 1.972 542 A HA -0.019 4.245 4.320 -0.092 0.000 0.219 542 A C 2.249 179.771 177.584 -0.103 0.000 1.169 542 A CA 1.751 53.725 52.037 -0.106 0.000 0.635 542 A CB -0.239 18.671 19.000 -0.151 0.000 0.810 542 A HN 0.242 nan 8.150 nan 0.000 0.446 543 A N -0.909 121.856 122.820 -0.091 0.000 2.238 543 A HA 0.156 4.421 4.320 -0.092 0.000 0.210 543 A C 1.845 179.460 177.584 0.051 0.000 1.179 543 A CA 0.718 52.718 52.037 -0.062 0.000 0.827 543 A CB -0.198 18.767 19.000 -0.057 0.000 0.856 543 A HN 0.462 nan 8.150 nan 0.000 0.488 544 K N 0.267 120.684 120.400 0.028 0.000 2.059 544 K HA -0.154 4.110 4.320 -0.092 0.000 0.212 544 K C 0.615 177.253 176.600 0.064 0.000 1.050 544 K CA 1.479 57.792 56.287 0.045 0.000 0.927 544 K CB -0.008 32.498 32.500 0.009 0.000 0.714 544 K HN 0.362 nan 8.250 nan 0.000 0.447 545 E N 0.568 120.795 120.200 0.045 0.000 2.499 545 E HA 0.135 4.429 4.350 -0.092 0.000 0.199 545 E C 0.506 177.149 176.600 0.071 0.000 1.016 545 E CA -0.059 56.371 56.400 0.049 0.000 0.933 545 E CB 0.159 29.873 29.700 0.023 0.000 1.050 545 E HN 0.239 nan 8.360 nan 0.000 0.462 546 L N 0.000 121.285 121.223 0.103 0.000 2.949 546 L HA 0.000 4.285 4.340 -0.092 0.000 0.249 546 L CA 0.000 54.911 54.840 0.118 0.000 0.813 546 L CB 0.000 42.089 42.059 0.050 0.000 0.961 546 L HN 0.000 nan 8.230 nan 0.000 0.502