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 2vjf_1_C DATA FIRST_RESID 428 DATA SEQUENCE SSLPLNAIEP CVICQGRPKN GCIVHGKTGH LMACFTCAKK LKKRNKPCPV DATA SEQUENCE CRQPIQMIVL TYFP 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 428 S HA 0.000 nan 4.470 nan 0.000 0.327 428 S C 0.000 174.597 174.600 -0.005 0.000 1.055 428 S CA 0.000 58.199 58.200 -0.003 0.000 1.107 428 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 429 S N 0.639 116.334 115.700 -0.008 0.000 2.570 429 S HA 0.730 5.201 4.470 0.001 0.000 0.270 429 S C -1.057 173.533 174.600 -0.016 0.000 1.149 429 S CA -0.696 57.497 58.200 -0.013 0.000 0.837 429 S CB 1.036 64.228 63.200 -0.014 0.000 1.124 429 S HN 0.368 nan 8.310 nan 0.000 0.465 430 L N 2.615 123.823 121.223 -0.025 0.000 2.464 430 L HA 0.404 4.745 4.340 0.001 0.000 0.264 430 L C -1.788 175.067 176.870 -0.026 0.000 1.199 430 L CA -1.723 53.100 54.840 -0.028 0.000 0.818 430 L CB -0.209 41.822 42.059 -0.046 0.000 1.102 430 L HN 0.559 nan 8.230 nan 0.000 0.473 431 P HA -0.075 nan 4.420 nan 0.000 0.269 431 P C 0.520 177.805 177.300 -0.026 0.000 1.211 431 P CA -0.360 62.730 63.100 -0.017 0.000 0.781 431 P CB 0.474 32.169 31.700 -0.008 0.000 0.877 432 L N 2.075 123.286 121.223 -0.020 0.000 2.187 432 L HA -0.187 4.154 4.340 0.001 0.000 0.213 432 L C 1.663 178.518 176.870 -0.026 0.000 1.100 432 L CA 1.689 56.516 54.840 -0.022 0.000 0.765 432 L CB -1.069 40.981 42.059 -0.014 0.000 0.904 432 L HN 0.320 nan 8.230 nan 0.000 0.437 433 N N -0.224 118.463 118.700 -0.022 0.000 2.247 433 N HA -0.199 4.542 4.740 0.001 0.000 0.189 433 N C 1.841 177.329 175.510 -0.035 0.000 1.009 433 N CA 1.278 54.315 53.050 -0.021 0.000 0.872 433 N CB -0.294 38.187 38.487 -0.011 0.000 0.980 433 N HN 0.491 nan 8.380 nan 0.000 0.436 434 A N 0.925 123.710 122.820 -0.058 0.000 1.978 434 A HA -0.122 4.199 4.320 0.001 0.000 0.220 434 A C 1.996 179.515 177.584 -0.110 0.000 1.170 434 A CA 1.245 53.218 52.037 -0.107 0.000 0.636 434 A CB -0.673 18.241 19.000 -0.143 0.000 0.810 434 A HN 0.511 nan 8.150 nan 0.000 0.448 435 I N -3.264 117.264 120.570 -0.069 0.000 3.793 435 I HA 0.254 4.425 4.170 0.001 0.000 0.315 435 I C 0.141 176.246 176.117 -0.019 0.000 1.275 435 I CA -0.180 61.092 61.300 -0.046 0.000 1.214 435 I CB -0.051 37.929 38.000 -0.034 0.000 1.018 435 I HN 0.040 nan 8.210 nan 0.000 0.439 436 E N 3.506 123.695 120.200 -0.017 0.000 2.313 436 E HA 0.341 4.692 4.350 0.001 0.000 0.272 436 E C -2.143 174.461 176.600 0.008 0.000 1.038 436 E CA -1.916 54.483 56.400 -0.002 0.000 0.863 436 E CB 0.686 30.384 29.700 -0.004 0.000 1.060 436 E HN 0.170 nan 8.360 nan 0.000 0.402 437 P HA -0.060 nan 4.420 nan 0.000 0.275 437 P C -0.071 177.246 177.300 0.028 0.000 1.266 437 P CA -0.543 62.575 63.100 0.030 0.000 0.793 437 P CB 0.462 32.179 31.700 0.028 0.000 1.074 438 C N 1.689 121.011 119.300 0.037 0.000 2.334 438 C HA -0.032 4.429 4.460 0.001 0.000 0.395 438 C C 2.342 177.343 174.990 0.018 0.000 1.507 438 C CA 0.337 59.374 59.018 0.032 0.000 1.494 438 C CB -1.606 26.155 27.740 0.035 0.000 2.509 438 C HN 0.456 nan 8.230 nan 0.000 0.599 439 V N 5.821 125.742 119.914 0.013 0.000 2.759 439 V HA -0.095 4.025 4.120 0.001 0.000 0.256 439 V C 1.748 177.843 176.094 0.002 0.000 1.080 439 V CA 2.034 64.337 62.300 0.005 0.000 1.101 439 V CB -0.768 31.055 31.823 -0.000 0.000 0.698 439 V HN 0.903 nan 8.190 nan 0.000 0.477 440 I N 0.719 121.291 120.570 0.003 0.000 2.429 440 I HA -0.085 4.086 4.170 0.001 0.000 0.247 440 I C 2.503 178.621 176.117 0.002 0.000 1.099 440 I CA 1.550 62.849 61.300 -0.001 0.000 1.422 440 I CB -0.249 37.747 38.000 -0.006 0.000 1.112 440 I HN 0.614 nan 8.210 nan 0.000 0.430 441 C N -0.978 118.326 119.300 0.007 0.000 3.070 441 C HA 0.314 4.775 4.460 0.001 0.000 0.280 441 C C 1.411 176.408 174.990 0.012 0.000 1.264 441 C CA -0.507 58.517 59.018 0.009 0.000 1.690 441 C CB -0.307 27.440 27.740 0.011 0.000 2.049 441 C HN 0.570 nan 8.230 nan 0.000 0.636 442 Q N 0.876 120.684 119.800 0.014 0.000 2.401 442 Q HA -0.180 4.161 4.340 0.001 0.000 0.244 442 Q C 1.019 177.031 176.000 0.019 0.000 0.941 442 Q CA 1.518 57.330 55.803 0.015 0.000 1.179 442 Q CB -1.977 26.767 28.738 0.010 0.000 1.665 442 Q HN 0.929 nan 8.270 nan 0.000 0.547 443 G N -1.514 107.300 108.800 0.023 0.000 3.274 443 G HA2 0.341 4.301 3.960 0.001 0.000 0.250 443 G HA3 0.341 4.301 3.960 0.001 0.000 0.250 443 G C 0.131 175.051 174.900 0.034 0.000 1.024 443 G CA -0.316 44.800 45.100 0.025 0.000 0.840 443 G HN 0.086 nan 8.290 nan 0.000 0.522 444 R N -0.253 120.271 120.500 0.041 0.000 2.774 444 R HA 0.430 4.771 4.340 0.001 0.000 0.272 444 R C -3.006 173.336 176.300 0.071 0.000 1.000 444 R CA -1.727 54.406 56.100 0.055 0.000 0.906 444 R CB 2.153 32.487 30.300 0.056 0.000 1.227 444 R HN -0.085 nan 8.270 nan 0.000 0.468 445 P HA 0.090 nan 4.420 nan 0.000 0.272 445 P C -1.020 176.371 177.300 0.153 0.000 1.240 445 P CA -0.352 62.833 63.100 0.140 0.000 0.791 445 P CB 0.501 32.334 31.700 0.221 0.000 0.978 446 K N 2.215 122.710 120.400 0.159 0.000 2.155 446 K HA 0.076 4.397 4.320 0.001 0.000 0.240 446 K C 0.446 177.202 176.600 0.260 0.000 1.193 446 K CA 0.075 56.447 56.287 0.143 0.000 1.104 446 K CB -0.640 31.902 32.500 0.070 0.000 1.558 446 K HN 0.396 nan 8.250 nan 0.000 0.313 447 N N 0.045 118.879 118.700 0.222 0.000 2.200 447 N HA 0.007 4.747 4.740 0.001 0.000 0.224 447 N C 0.218 175.790 175.510 0.104 0.000 1.179 447 N CA -0.418 52.732 53.050 0.167 0.000 0.877 447 N CB 0.868 39.331 38.487 -0.040 0.000 1.072 447 N HN 0.238 nan 8.380 nan 0.000 0.519 448 G N 0.370 109.252 108.800 0.136 0.000 3.161 448 G HA2 0.272 4.233 3.960 0.001 0.000 0.328 448 G HA3 0.272 4.233 3.960 0.001 0.000 0.328 448 G C -0.611 174.341 174.900 0.086 0.000 1.037 448 G CA -0.475 44.713 45.100 0.146 0.000 1.416 448 G HN 0.350 nan 8.290 nan 0.000 0.486 449 C N 3.732 123.081 119.300 0.081 0.000 2.627 449 C HA 0.351 4.812 4.460 0.001 0.000 0.404 449 C C 0.848 175.834 174.990 -0.007 0.000 1.340 449 C CA -0.722 58.317 59.018 0.034 0.000 1.758 449 C CB -1.309 26.444 27.740 0.021 0.000 2.501 449 C HN 0.564 nan 8.230 nan 0.000 0.588 450 I N 7.432 127.978 120.570 -0.040 0.000 2.291 450 I HA 0.207 4.378 4.170 0.001 0.000 0.292 450 I C -0.010 175.941 176.117 -0.277 0.000 1.064 450 I CA -0.010 61.235 61.300 -0.092 0.000 1.269 450 I CB 0.657 38.645 38.000 -0.020 0.000 1.418 450 I HN 0.328 nan 8.210 nan 0.000 0.485 451 V N 6.842 126.625 119.914 -0.218 0.000 2.407 451 V HA 0.290 4.410 4.120 0.001 0.000 0.278 451 V C -0.591 175.367 176.094 -0.227 0.000 1.037 451 V CA -0.522 61.624 62.300 -0.257 0.000 0.900 451 V CB 0.798 32.563 31.823 -0.097 0.000 0.983 451 V HN 0.752 nan 8.190 nan 0.000 0.459 452 H N 2.436 121.513 119.070 0.012 0.000 3.108 452 H HA 0.738 5.295 4.556 0.002 0.000 0.329 452 H C 0.274 175.604 175.328 0.003 0.000 0.978 452 H CA -0.454 55.602 56.048 0.014 0.000 1.413 452 H CB 0.956 30.736 29.762 0.030 0.000 1.670 452 H HN 0.977 nan 8.280 nan 0.000 0.512 453 G N 3.012 111.894 108.800 0.137 0.000 2.556 453 G HA2 -0.335 3.626 3.960 0.001 0.000 0.283 453 G HA3 -0.335 3.626 3.960 0.001 0.000 0.283 453 G C 0.337 175.273 174.900 0.059 0.000 1.177 453 G CA 0.215 45.366 45.100 0.086 0.000 0.978 453 G HN 0.600 nan 8.290 nan 0.000 0.554 454 K N 2.207 122.638 120.400 0.053 0.000 2.493 454 K HA 0.303 4.624 4.320 0.001 0.000 0.207 454 K C 0.942 177.555 176.600 0.022 0.000 1.033 454 K CA 1.014 57.318 56.287 0.028 0.000 1.161 454 K CB 0.100 32.611 32.500 0.019 0.000 0.873 454 K HN 1.018 nan 8.250 nan 0.000 0.491 455 T N -3.023 111.562 114.554 0.051 0.000 2.916 455 T HA 0.780 5.131 4.350 0.001 0.000 0.292 455 T C 0.103 174.736 174.700 -0.111 0.000 1.055 455 T CA -0.967 61.142 62.100 0.015 0.000 1.009 455 T CB 2.647 71.555 68.868 0.068 0.000 1.118 455 T HN 0.055 nan 8.240 nan 0.000 0.497 456 G N 0.050 108.728 108.800 -0.203 0.000 2.638 456 G HA2 0.605 4.566 3.960 0.001 0.000 0.302 456 G HA3 0.605 4.566 3.960 0.001 0.000 0.302 456 G C -1.865 172.858 174.900 -0.295 0.000 1.365 456 G CA -0.754 44.163 45.100 -0.306 0.000 0.987 456 G HN 0.895 nan 8.290 nan 0.000 0.495 457 H N 0.327 119.335 119.070 -0.104 0.000 2.476 457 H HA 0.483 5.039 4.556 0.001 0.000 0.328 457 H C -0.803 174.523 175.328 -0.004 0.000 1.073 457 H CA -0.528 55.526 56.048 0.010 0.000 1.229 457 H CB 2.313 32.133 29.762 0.096 0.000 1.432 457 H HN 0.303 nan 8.280 nan 0.000 0.477 458 L N 5.613 126.921 121.223 0.142 0.000 2.324 458 L HA 0.264 4.605 4.340 0.001 0.000 0.274 458 L C 0.056 176.973 176.870 0.078 0.000 1.012 458 L CA 0.040 54.933 54.840 0.089 0.000 0.859 458 L CB 0.491 42.587 42.059 0.062 0.000 1.224 458 L HN 0.885 nan 8.230 nan 0.000 0.429 459 M N 2.455 122.095 119.600 0.067 0.000 2.075 459 M HA 0.686 5.167 4.480 0.001 0.000 0.358 459 M C 0.054 176.375 176.300 0.034 0.000 0.855 459 M CA -0.127 55.198 55.300 0.041 0.000 1.148 459 M CB 0.727 33.343 32.600 0.026 0.000 2.163 459 M HN 0.303 nan 8.290 nan 0.000 0.734 460 A N 1.281 124.126 122.820 0.041 0.000 2.423 460 A HA 0.800 5.121 4.320 0.001 0.000 0.304 460 A C 0.081 177.698 177.584 0.055 0.000 1.104 460 A CA -0.678 51.379 52.037 0.033 0.000 0.757 460 A CB 0.736 19.741 19.000 0.009 0.000 1.313 460 A HN 0.648 nan 8.150 nan 0.000 0.423 461 C N -0.734 118.599 119.300 0.055 0.000 2.639 461 C HA 0.501 4.961 4.460 0.001 0.000 0.360 461 C C 1.558 176.600 174.990 0.087 0.000 1.351 461 C CA -0.013 59.056 59.018 0.084 0.000 2.408 461 C CB -0.787 27.000 27.740 0.077 0.000 2.517 461 C HN 0.921 nan 8.230 nan 0.000 0.696 462 F N 1.783 121.719 119.950 -0.024 0.000 2.069 462 F HA -0.085 4.442 4.527 0.000 0.000 0.298 462 F C 2.521 178.307 175.800 -0.022 0.000 1.113 462 F CA 2.762 60.740 58.000 -0.038 0.000 1.214 462 F CB -0.960 38.001 39.000 -0.066 0.000 0.978 462 F HN 0.775 nan 8.300 nan 0.000 0.474 463 T N -0.160 114.397 114.554 0.006 0.000 2.635 463 T HA -0.277 4.074 4.350 0.001 0.000 0.267 463 T C 2.154 176.777 174.700 -0.128 0.000 1.040 463 T CA 1.836 63.892 62.100 -0.073 0.000 1.156 463 T CB -1.151 67.738 68.868 0.034 0.000 0.863 463 T HN 0.435 nan 8.240 nan 0.000 0.430 464 C N 1.472 120.727 119.300 -0.074 0.000 2.446 464 C HA 0.194 4.655 4.460 0.001 0.000 0.277 464 C C 3.255 178.186 174.990 -0.098 0.000 1.275 464 C CA 0.111 59.090 59.018 -0.066 0.000 1.727 464 C CB -1.465 26.259 27.740 -0.028 0.000 2.010 464 C HN 0.665 nan 8.230 nan 0.000 0.486 465 A N 0.648 123.393 122.820 -0.124 0.000 1.933 465 A HA -0.169 4.151 4.320 0.001 0.000 0.218 465 A C 2.126 179.589 177.584 -0.201 0.000 1.175 465 A CA 1.558 53.514 52.037 -0.136 0.000 0.628 465 A CB -0.349 18.582 19.000 -0.115 0.000 0.814 465 A HN 0.510 nan 8.150 nan 0.000 0.444 466 K N 0.297 120.495 120.400 -0.337 0.000 2.103 466 K HA -0.125 4.196 4.320 0.001 0.000 0.207 466 K C 1.838 178.333 176.600 -0.174 0.000 1.048 466 K CA 1.670 57.760 56.287 -0.330 0.000 0.930 466 K CB -0.364 31.857 32.500 -0.466 0.000 0.716 466 K HN 0.574 nan 8.250 nan 0.000 0.444 467 K N 0.644 120.963 120.400 -0.136 0.000 2.057 467 K HA -0.061 4.260 4.320 0.001 0.000 0.207 467 K C 2.289 178.851 176.600 -0.063 0.000 1.049 467 K CA 0.953 57.191 56.287 -0.082 0.000 0.931 467 K CB -0.189 32.274 32.500 -0.062 0.000 0.714 467 K HN 0.016 nan 8.250 nan 0.000 0.440 468 L N 0.949 122.134 121.223 -0.064 0.000 2.012 468 L HA -0.234 4.107 4.340 0.001 0.000 0.210 468 L C 2.509 179.356 176.870 -0.039 0.000 1.073 468 L CA 1.288 56.102 54.840 -0.043 0.000 0.748 468 L CB -0.398 41.640 42.059 -0.036 0.000 0.891 468 L HN 0.082 nan 8.230 nan 0.000 0.431 469 K N 0.821 121.189 120.400 -0.054 0.000 2.057 469 K HA -0.210 4.111 4.320 0.001 0.000 0.206 469 K C 2.108 178.685 176.600 -0.038 0.000 1.050 469 K CA 1.541 57.802 56.287 -0.043 0.000 0.935 469 K CB -0.195 32.269 32.500 -0.060 0.000 0.715 469 K HN 0.042 nan 8.250 nan 0.000 0.439 470 K N 0.339 120.708 120.400 -0.051 0.000 2.103 470 K HA -0.126 4.194 4.320 0.001 0.000 0.207 470 K C 1.440 178.024 176.600 -0.026 0.000 1.048 470 K CA 1.438 57.701 56.287 -0.039 0.000 0.930 470 K CB 0.006 32.477 32.500 -0.047 0.000 0.716 470 K HN 0.117 nan 8.250 nan 0.000 0.444 471 R N 0.361 120.845 120.500 -0.026 0.000 2.356 471 R HA 0.075 4.416 4.340 0.001 0.000 0.234 471 R C 0.022 176.314 176.300 -0.014 0.000 0.929 471 R CA -0.029 56.060 56.100 -0.019 0.000 1.084 471 R CB 0.015 30.303 30.300 -0.019 0.000 1.105 471 R HN 0.245 nan 8.270 nan 0.000 0.515 472 N N 1.630 120.322 118.700 -0.013 0.000 2.725 472 N HA -0.143 4.598 4.740 0.001 0.000 0.249 472 N C -0.974 174.533 175.510 -0.004 0.000 1.103 472 N CA 1.094 54.141 53.050 -0.006 0.000 0.707 472 N CB -0.422 38.063 38.487 -0.004 0.000 1.043 472 N HN 0.185 nan 8.380 nan 0.000 0.553 473 K N 0.359 120.755 120.400 -0.006 0.000 2.185 473 K HA 0.402 4.723 4.320 0.001 0.000 0.271 473 K C -1.914 174.690 176.600 0.006 0.000 1.013 473 K CA -1.199 55.086 56.287 -0.003 0.000 0.943 473 K CB 0.500 32.995 32.500 -0.009 0.000 0.998 473 K HN 0.062 nan 8.250 nan 0.000 0.468 474 P HA 0.086 nan 4.420 nan 0.000 0.277 474 P C -0.150 177.170 177.300 0.033 0.000 1.276 474 P CA -0.735 62.379 63.100 0.022 0.000 0.788 474 P CB 0.423 32.129 31.700 0.009 0.000 1.114 475 C N 1.698 121.040 119.300 0.069 0.000 2.633 475 C HA 0.139 4.599 4.460 0.001 0.000 0.415 475 C C -1.054 173.942 174.990 0.010 0.000 1.393 475 C CA -1.090 57.979 59.018 0.085 0.000 1.700 475 C CB -1.112 26.763 27.740 0.225 0.000 2.541 475 C HN 0.430 nan 8.230 nan 0.000 0.603 476 P HA -0.099 nan 4.420 nan 0.000 0.220 476 P C 1.446 178.696 177.300 -0.082 0.000 1.148 476 P CA 1.128 64.204 63.100 -0.040 0.000 0.803 476 P CB 0.045 31.725 31.700 -0.034 0.000 0.782 477 V N -0.242 119.581 119.914 -0.151 0.000 2.302 477 V HA -0.157 3.964 4.120 0.001 0.000 0.243 477 V C 2.310 178.270 176.094 -0.223 0.000 1.036 477 V CA 2.208 64.340 62.300 -0.279 0.000 1.020 477 V CB -1.125 30.284 31.823 -0.691 0.000 0.657 477 V HN 0.293 nan 8.190 nan 0.000 0.453 478 C N -1.727 117.466 119.300 -0.178 0.000 3.336 478 C HA 0.497 4.958 4.460 0.001 0.000 0.291 478 C C 1.463 176.413 174.990 -0.066 0.000 1.363 478 C CA -0.631 58.334 59.018 -0.087 0.000 1.737 478 C CB -0.561 27.176 27.740 -0.006 0.000 2.274 478 C HN 0.605 nan 8.230 nan 0.000 0.663 479 R N 0.372 120.843 120.500 -0.049 0.000 4.000 479 R HA -0.198 4.143 4.340 0.001 0.000 0.348 479 R C -0.158 176.124 176.300 -0.031 0.000 1.204 479 R CA 1.071 57.152 56.100 -0.030 0.000 0.987 479 R CB -1.779 28.503 30.300 -0.030 0.000 1.446 479 R HN 0.772 nan 8.270 nan 0.000 0.555 480 Q N 0.681 120.443 119.800 -0.063 0.000 2.394 480 Q HA 0.199 4.540 4.340 0.001 0.000 0.248 480 Q C -2.196 173.820 176.000 0.026 0.000 0.992 480 Q CA -1.702 54.060 55.803 -0.068 0.000 0.888 480 Q CB 0.517 29.110 28.738 -0.242 0.000 1.257 480 Q HN -0.059 nan 8.270 nan 0.000 0.462 481 P HA -0.001 nan 4.420 nan 0.000 0.268 481 P C -0.767 176.600 177.300 0.112 0.000 1.205 481 P CA 0.331 63.467 63.100 0.060 0.000 0.771 481 P CB 0.407 32.131 31.700 0.040 0.000 0.858 482 I N 3.226 123.848 120.570 0.087 0.000 2.363 482 I HA 0.053 4.224 4.170 0.001 0.000 0.292 482 I C 1.597 177.743 176.117 0.049 0.000 1.075 482 I CA 0.173 61.520 61.300 0.079 0.000 1.333 482 I CB 0.354 38.377 38.000 0.039 0.000 1.415 482 I HN 0.423 nan 8.210 nan 0.000 0.502 483 Q N 6.130 125.962 119.800 0.052 0.000 2.062 483 Q HA 0.052 4.393 4.340 0.001 0.000 0.196 483 Q C 0.323 176.332 176.000 0.016 0.000 0.967 483 Q CA 1.133 56.956 55.803 0.034 0.000 0.832 483 Q CB 0.265 29.026 28.738 0.040 0.000 0.899 483 Q HN 0.760 nan 8.270 nan 0.000 0.442 484 M N -2.278 117.324 119.600 0.003 0.000 2.833 484 M HA 0.443 4.924 4.480 0.001 0.000 0.270 484 M C -1.750 174.545 176.300 -0.007 0.000 1.209 484 M CA -0.939 54.362 55.300 0.003 0.000 0.826 484 M CB 1.724 34.334 32.600 0.015 0.000 1.657 484 M HN -0.285 nan 8.290 nan 0.000 0.492 485 I N 2.467 123.043 120.570 0.010 0.000 2.378 485 I HA 0.564 4.735 4.170 0.001 0.000 0.291 485 I C -0.754 175.450 176.117 0.145 0.000 0.992 485 I CA -0.934 60.382 61.300 0.027 0.000 1.154 485 I CB 1.606 39.553 38.000 -0.088 0.000 1.315 485 I HN 0.559 nan 8.210 nan 0.000 0.448 486 V N 6.769 126.756 119.914 0.123 0.000 2.384 486 V HA 0.270 4.391 4.120 0.001 0.000 0.287 486 V C -0.012 176.132 176.094 0.084 0.000 1.020 486 V CA -0.861 61.498 62.300 0.099 0.000 0.850 486 V CB 2.048 33.886 31.823 0.025 0.000 0.987 486 V HN 0.490 nan 8.190 nan 0.000 0.436 487 L N 6.115 127.306 121.223 -0.053 0.000 2.565 487 L HA 0.351 4.692 4.340 0.001 0.000 0.275 487 L C 0.538 177.104 176.870 -0.507 0.000 1.137 487 L CA 1.023 55.641 54.840 -0.370 0.000 0.915 487 L CB 0.656 42.213 42.059 -0.838 0.000 1.232 487 L HN 0.838 nan 8.230 nan 0.000 0.473 488 T N 4.104 118.397 114.554 -0.434 0.000 2.824 488 T HA 0.532 4.883 4.350 0.001 0.000 0.280 488 T C -0.679 173.580 174.700 -0.735 0.000 0.995 488 T CA -0.335 61.520 62.100 -0.409 0.000 1.009 488 T CB 0.437 69.268 68.868 -0.062 0.000 0.955 488 T HN 0.365 nan 8.240 nan 0.000 0.452 489 Y N 3.418 123.505 120.300 -0.355 0.000 2.387 489 Y HA 0.603 5.153 4.550 0.000 0.000 0.336 489 Y C -0.142 175.519 175.900 -0.398 0.000 1.067 489 Y CA -1.600 56.170 58.100 -0.550 0.000 1.114 489 Y CB 1.399 39.686 38.460 -0.288 0.000 1.208 489 Y HN 0.668 nan 8.280 nan 0.000 0.458 490 F N 1.991 122.031 119.950 0.150 0.000 2.622 490 F HA 0.540 5.068 4.527 0.002 0.000 0.338 490 F C -2.239 173.599 175.800 0.064 0.000 1.334 490 F CA -1.955 56.095 58.000 0.082 0.000 1.179 490 F CB -0.834 38.195 39.000 0.048 0.000 1.471 490 F HN 0.288 nan 8.300 nan 0.000 0.576 491 P HA 0.000 nan 4.420 nan 0.000 0.216 491 P CA 0.000 63.155 63.100 0.091 0.000 0.800 491 P CB 0.000 31.716 31.700 0.027 0.000 0.726