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 1m8v_1_D DATA FIRST_RESID 403 DATA SEQUENCE ERPLDVIHRS LDKDVLVILK KGFEFRGRLI GYDIHLNVVL ADAEMIQDGE DATA SEQUENCE VVKRYGKIVI RGDNVLAISP T VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 403 E HA 0.000 nan 4.350 nan 0.000 0.000 403 E C 0.000 176.594 176.600 -0.010 0.000 0.000 403 E CA 0.000 56.396 56.400 -0.007 0.000 0.000 403 E CB 0.000 29.697 29.700 -0.006 0.000 0.000 404 R N 1.930 122.423 120.500 -0.012 0.000 2.560 404 R HA 0.264 4.600 4.340 -0.008 0.000 0.270 404 R C -1.599 174.689 176.300 -0.021 0.000 1.074 404 R CA -1.540 54.552 56.100 -0.014 0.000 1.140 404 R CB 0.152 30.444 30.300 -0.013 0.000 1.073 404 R HN 0.157 nan 8.270 nan 0.000 0.527 405 P HA -0.264 nan 4.420 nan 0.000 0.219 405 P C 0.638 177.903 177.300 -0.059 0.000 1.161 405 P CA 1.627 64.706 63.100 -0.035 0.000 0.909 405 P CB 0.083 31.766 31.700 -0.027 0.000 0.793 406 L N -1.604 119.587 121.223 -0.053 0.000 2.478 406 L HA -0.065 4.270 4.340 -0.008 0.000 0.223 406 L C 1.707 178.546 176.870 -0.052 0.000 1.140 406 L CA 0.904 55.696 54.840 -0.081 0.000 0.842 406 L CB -0.706 41.335 42.059 -0.030 0.000 0.953 406 L HN 0.014 nan 8.230 nan 0.000 0.452 407 D N 0.021 120.406 120.400 -0.025 0.000 2.103 407 D HA -0.116 4.519 4.640 -0.008 0.000 0.199 407 D C 2.339 178.644 176.300 0.008 0.000 0.978 407 D CA 1.016 55.019 54.000 0.004 0.000 0.829 407 D CB 0.039 40.837 40.800 -0.003 0.000 0.981 407 D HN 0.074 nan 8.370 nan 0.000 0.464 408 V N 1.529 121.428 119.914 -0.025 0.000 2.343 408 V HA -0.207 3.908 4.120 -0.008 0.000 0.247 408 V C 2.563 178.615 176.094 -0.071 0.000 1.051 408 V CA 1.096 63.376 62.300 -0.034 0.000 1.036 408 V CB -0.340 31.460 31.823 -0.037 0.000 0.654 408 V HN 0.170 nan 8.190 nan 0.000 0.451 409 I N -0.323 120.162 120.570 -0.140 0.000 2.179 409 I HA -0.303 3.862 4.170 -0.008 0.000 0.242 409 I C 2.530 178.467 176.117 -0.299 0.000 1.088 409 I CA 2.174 63.315 61.300 -0.264 0.000 1.357 409 I CB -0.559 37.183 38.000 -0.431 0.000 1.051 409 I HN 0.403 nan 8.210 nan 0.000 0.409 410 H N 1.229 120.114 119.070 -0.308 0.000 2.422 410 H HA -0.089 4.462 4.556 -0.009 0.000 0.298 410 H C 2.145 177.481 175.328 0.012 0.000 1.098 410 H CA 1.544 57.549 56.048 -0.072 0.000 1.315 410 H CB 0.130 29.921 29.762 0.048 0.000 1.382 410 H HN 0.132 nan 8.280 nan 0.000 0.523 411 R N -0.737 119.784 120.500 0.035 0.000 2.299 411 R HA 0.103 4.438 4.340 -0.008 0.000 0.197 411 R C 1.406 177.688 176.300 -0.029 0.000 0.971 411 R CA 0.729 56.845 56.100 0.026 0.000 1.030 411 R CB 0.435 30.762 30.300 0.045 0.000 0.932 411 R HN 0.157 nan 8.270 nan 0.000 0.477 412 S N 0.582 116.245 115.700 -0.061 0.000 2.575 412 S HA 0.182 4.647 4.470 -0.008 0.000 0.215 412 S C 0.546 175.119 174.600 -0.046 0.000 0.966 412 S CA -0.217 57.954 58.200 -0.048 0.000 0.911 412 S CB 0.194 63.362 63.200 -0.052 0.000 0.780 412 S HN 0.183 nan 8.310 nan 0.000 0.514 413 L N 2.336 123.515 121.223 -0.073 0.000 2.540 413 L HA -0.019 4.316 4.340 -0.008 0.000 0.276 413 L C 0.535 177.386 176.870 -0.031 0.000 1.212 413 L CA 0.454 55.265 54.840 -0.049 0.000 0.893 413 L CB -0.019 41.976 42.059 -0.107 0.000 1.138 413 L HN 0.252 nan 8.230 nan 0.000 0.491 414 D N 0.307 120.700 120.400 -0.012 0.000 3.076 414 D HA -0.164 4.471 4.640 -0.008 0.000 0.218 414 D C -0.431 175.868 176.300 -0.001 0.000 1.156 414 D CA 1.213 55.209 54.000 -0.005 0.000 0.921 414 D CB -0.245 40.550 40.800 -0.008 0.000 1.113 414 D HN 0.307 nan 8.370 nan 0.000 0.418 415 K N 0.501 120.900 120.400 -0.002 0.000 2.238 415 K HA 0.446 4.761 4.320 -0.008 0.000 0.239 415 K C -0.268 176.337 176.600 0.008 0.000 0.987 415 K CA -0.682 55.605 56.287 0.002 0.000 0.857 415 K CB 0.807 33.304 32.500 -0.003 0.000 1.154 415 K HN -0.089 nan 8.250 nan 0.000 0.439 416 D N 1.435 121.843 120.400 0.013 0.000 2.308 416 D HA 0.267 4.902 4.640 -0.008 0.000 0.251 416 D C -0.079 176.233 176.300 0.020 0.000 1.127 416 D CA -0.170 53.842 54.000 0.021 0.000 0.876 416 D CB 1.129 41.944 40.800 0.024 0.000 1.176 416 D HN 0.285 nan 8.370 nan 0.000 0.446 417 V N -0.290 119.641 119.914 0.028 0.000 3.102 417 V HA 0.661 4.777 4.120 -0.008 0.000 0.312 417 V C -1.127 174.995 176.094 0.046 0.000 1.135 417 V CA -1.109 61.207 62.300 0.027 0.000 1.022 417 V CB 2.130 33.964 31.823 0.017 0.000 1.056 417 V HN 0.273 nan 8.190 nan 0.000 0.436 418 L N 2.901 124.149 121.223 0.042 0.000 2.313 418 L HA 0.789 5.124 4.340 -0.008 0.000 0.283 418 L C -0.635 176.270 176.870 0.059 0.000 1.013 418 L CA -0.188 54.686 54.840 0.057 0.000 0.816 418 L CB 1.715 43.798 42.059 0.040 0.000 1.236 418 L HN 0.659 nan 8.230 nan 0.000 0.419 419 V N 7.074 127.046 119.914 0.097 0.000 2.313 419 V HA 0.376 4.491 4.120 -0.008 0.000 0.278 419 V C 0.219 176.359 176.094 0.075 0.000 1.017 419 V CA -0.376 61.981 62.300 0.096 0.000 0.823 419 V CB 1.000 32.915 31.823 0.153 0.000 1.010 419 V HN 0.584 nan 8.190 nan 0.000 0.443 420 I N 6.269 126.853 120.570 0.023 0.000 2.294 420 I HA 0.248 4.413 4.170 -0.008 0.000 0.295 420 I C 0.319 176.401 176.117 -0.059 0.000 1.098 420 I CA -0.017 61.272 61.300 -0.019 0.000 1.277 420 I CB 0.417 38.406 38.000 -0.019 0.000 1.434 420 I HN 0.406 nan 8.210 nan 0.000 0.498 421 L N 6.402 127.545 121.223 -0.134 0.000 2.474 421 L HA 0.150 4.485 4.340 -0.008 0.000 0.259 421 L C 1.584 178.332 176.870 -0.204 0.000 1.232 421 L CA -0.181 54.533 54.840 -0.209 0.000 0.821 421 L CB 0.433 42.219 42.059 -0.455 0.000 1.108 421 L HN 0.580 nan 8.230 nan 0.000 0.495 422 K N 0.604 120.896 120.400 -0.180 0.000 1.973 422 K HA -0.103 4.213 4.320 -0.008 0.000 0.210 422 K C 1.743 178.251 176.600 -0.154 0.000 1.045 422 K CA 1.198 57.407 56.287 -0.130 0.000 0.937 422 K CB -0.109 32.337 32.500 -0.090 0.000 0.721 422 K HN 0.396 nan 8.250 nan 0.000 0.438 423 K N -0.630 119.649 120.400 -0.202 0.000 2.050 423 K HA -0.248 4.067 4.320 -0.008 0.000 0.233 423 K C 1.874 178.404 176.600 -0.117 0.000 0.929 423 K CA 1.895 58.087 56.287 -0.159 0.000 1.037 423 K CB -0.405 31.962 32.500 -0.221 0.000 0.663 423 K HN 0.483 nan 8.250 nan 0.000 0.589 424 G N -0.757 107.951 108.800 -0.153 0.000 3.258 424 G HA2 0.152 4.107 3.960 -0.008 0.000 0.175 424 G HA3 0.152 4.107 3.960 -0.008 0.000 0.175 424 G C 0.132 175.042 174.900 0.017 0.000 1.261 424 G CA -0.162 44.922 45.100 -0.026 0.000 0.881 424 G HN 0.296 nan 8.290 nan 0.000 0.851 425 F N 1.294 121.194 119.950 -0.082 0.000 2.611 425 F HA 0.911 5.437 4.527 -0.002 0.000 0.374 425 F C -0.097 175.606 175.800 -0.162 0.000 1.110 425 F CA -1.369 56.552 58.000 -0.132 0.000 1.090 425 F CB 0.964 39.853 39.000 -0.184 0.000 1.388 425 F HN 0.161 nan 8.300 nan 0.000 0.501 426 E N -0.199 120.029 120.200 0.046 0.000 2.430 426 E HA 0.493 4.838 4.350 -0.008 0.000 0.279 426 E C -2.235 174.300 176.600 -0.109 0.000 1.003 426 E CA -0.845 55.520 56.400 -0.057 0.000 0.801 426 E CB 2.393 32.094 29.700 0.003 0.000 1.313 426 E HN 0.562 nan 8.360 nan 0.000 0.459 427 F N 0.428 120.457 119.950 0.131 0.000 2.495 427 F HA 0.519 5.039 4.527 -0.013 0.000 0.327 427 F C 0.446 176.295 175.800 0.082 0.000 1.103 427 F CA -0.864 57.211 58.000 0.126 0.000 0.949 427 F CB 2.268 41.325 39.000 0.096 0.000 1.142 427 F HN 0.293 nan 8.300 nan 0.000 0.457 428 R N 1.656 122.322 120.500 0.277 0.000 2.589 428 R HA 0.861 5.196 4.340 -0.008 0.000 0.293 428 R C -0.522 175.874 176.300 0.159 0.000 0.963 428 R CA -0.475 55.725 56.100 0.167 0.000 0.905 428 R CB 1.822 32.191 30.300 0.115 0.000 1.144 428 R HN 0.917 nan 8.270 nan 0.000 0.459 429 G N 2.022 110.886 108.800 0.107 0.000 2.315 429 G HA2 0.092 4.048 3.960 -0.008 0.000 0.294 429 G HA3 0.092 4.048 3.960 -0.008 0.000 0.294 429 G C -1.812 173.121 174.900 0.054 0.000 1.300 429 G CA -0.990 44.160 45.100 0.084 0.000 0.843 429 G HN 0.537 nan 8.290 nan 0.000 0.527 430 R N 0.151 120.676 120.500 0.042 0.000 2.196 430 R HA 0.452 4.787 4.340 -0.008 0.000 0.340 430 R C -0.119 176.194 176.300 0.021 0.000 1.043 430 R CA -0.682 55.435 56.100 0.027 0.000 0.883 430 R CB 0.592 30.906 30.300 0.023 0.000 1.078 430 R HN 0.507 nan 8.270 nan 0.000 0.462 431 L N 7.530 128.765 121.223 0.019 0.000 2.500 431 L HA 0.101 4.436 4.340 -0.008 0.000 0.272 431 L C 0.436 177.321 176.870 0.024 0.000 1.149 431 L CA 0.770 55.624 54.840 0.023 0.000 0.897 431 L CB 0.462 42.533 42.059 0.021 0.000 1.178 431 L HN 0.779 nan 8.230 nan 0.000 0.473 432 I N 2.157 122.741 120.570 0.023 0.000 4.081 432 I HA 0.701 4.866 4.170 -0.008 0.000 0.333 432 I C 0.521 176.645 176.117 0.011 0.000 1.413 432 I CA 0.021 61.328 61.300 0.012 0.000 1.110 432 I CB 0.035 38.035 38.000 0.000 0.000 1.082 432 I HN 0.634 nan 8.210 nan 0.000 0.402 433 G N 0.948 109.779 108.800 0.051 0.000 2.368 433 G HA2 0.527 4.482 3.960 -0.008 0.000 0.293 433 G HA3 0.527 4.482 3.960 -0.008 0.000 0.293 433 G C -1.786 173.199 174.900 0.141 0.000 1.467 433 G CA -0.231 44.880 45.100 0.018 0.000 0.804 433 G HN 0.420 nan 8.290 nan 0.000 0.535 434 Y N -1.338 118.951 120.300 -0.018 0.000 2.891 434 Y HA 0.716 5.260 4.550 -0.010 0.000 0.361 434 Y C -1.515 174.382 175.900 -0.005 0.000 1.255 434 Y CA -0.633 57.461 58.100 -0.009 0.000 1.103 434 Y CB 0.725 39.182 38.460 -0.006 0.000 1.454 434 Y HN 1.037 nan 8.280 nan 0.000 0.449 435 D N -0.025 120.506 120.400 0.218 0.000 2.825 435 D HA 0.293 4.928 4.640 -0.008 0.000 0.327 435 D C 0.728 177.106 176.300 0.131 0.000 1.277 435 D CA -0.256 53.789 54.000 0.074 0.000 0.950 435 D CB 0.294 41.077 40.800 -0.028 0.000 1.438 435 D HN 0.972 nan 8.370 nan 0.000 0.526 436 I N -1.982 118.553 120.570 -0.059 0.000 2.286 436 I HA -0.159 4.006 4.170 -0.008 0.000 0.248 436 I C 1.366 177.439 176.117 -0.074 0.000 1.115 436 I CA 1.178 62.418 61.300 -0.101 0.000 1.392 436 I CB -0.804 37.058 38.000 -0.230 0.000 1.065 436 I HN 0.306 nan 8.210 nan 0.000 0.418 437 H N 1.357 120.459 119.070 0.054 0.000 2.559 437 H HA 0.267 4.822 4.556 -0.001 0.000 0.273 437 H C 0.877 176.227 175.328 0.037 0.000 1.000 437 H CA 0.314 56.383 56.048 0.035 0.000 1.195 437 H CB 0.211 29.988 29.762 0.024 0.000 1.368 437 H HN 0.233 nan 8.280 nan 0.000 0.592 438 L N 0.068 121.378 121.223 0.144 0.000 4.406 438 L HA -0.226 4.109 4.340 -0.008 0.000 0.406 438 L C -0.633 176.298 176.870 0.103 0.000 1.133 438 L CA -0.311 54.590 54.840 0.102 0.000 0.974 438 L CB -1.312 40.784 42.059 0.060 0.000 2.152 438 L HN 0.461 nan 8.230 nan 0.000 0.736 439 N N 1.140 119.918 118.700 0.130 0.000 2.483 439 N HA 0.412 5.147 4.740 -0.008 0.000 0.264 439 N C 0.154 175.718 175.510 0.091 0.000 1.197 439 N CA 0.370 53.474 53.050 0.090 0.000 0.927 439 N CB 1.464 40.008 38.487 0.094 0.000 1.065 439 N HN 0.240 nan 8.380 nan 0.000 0.461 440 V N -0.628 119.315 119.914 0.048 0.000 2.960 440 V HA 0.714 4.829 4.120 -0.008 0.000 0.315 440 V C -0.151 175.943 176.094 0.000 0.000 1.087 440 V CA -0.879 61.454 62.300 0.055 0.000 0.982 440 V CB 1.978 33.825 31.823 0.040 0.000 1.039 440 V HN 0.205 nan 8.190 nan 0.000 0.437 441 V N 3.863 123.783 119.914 0.011 0.000 2.444 441 V HA 0.561 4.677 4.120 -0.008 0.000 0.294 441 V C -0.314 175.765 176.094 -0.024 0.000 1.022 441 V CA -0.324 61.959 62.300 -0.028 0.000 0.850 441 V CB 1.310 33.121 31.823 -0.020 0.000 0.992 441 V HN 0.806 nan 8.190 nan 0.000 0.426 442 L N 3.895 125.085 121.223 -0.056 0.000 2.346 442 L HA 0.938 5.273 4.340 -0.008 0.000 0.274 442 L C 0.125 176.988 176.870 -0.013 0.000 1.007 442 L CA -0.639 54.185 54.840 -0.027 0.000 0.818 442 L CB 2.073 44.112 42.059 -0.034 0.000 1.284 442 L HN 0.712 nan 8.230 nan 0.000 0.424 443 A N 0.669 123.497 122.820 0.014 0.000 2.355 443 A HA 0.628 4.943 4.320 -0.008 0.000 0.324 443 A C -0.622 176.989 177.584 0.045 0.000 1.117 443 A CA -0.408 51.644 52.037 0.026 0.000 0.785 443 A CB 0.849 19.860 19.000 0.018 0.000 1.254 443 A HN 0.849 nan 8.150 nan 0.000 0.453 444 D N -0.786 119.648 120.400 0.056 0.000 2.697 444 D HA -0.131 4.504 4.640 -0.008 0.000 0.238 444 D C 0.255 176.608 176.300 0.089 0.000 1.152 444 D CA 1.578 55.615 54.000 0.061 0.000 0.666 444 D CB -1.452 39.374 40.800 0.043 0.000 1.037 444 D HN 1.038 nan 8.370 nan 0.000 0.423 445 A N 0.836 123.737 122.820 0.134 0.000 2.282 445 A HA 0.705 5.020 4.320 -0.008 0.000 0.319 445 A C 0.390 178.143 177.584 0.283 0.000 1.121 445 A CA -0.530 51.627 52.037 0.199 0.000 0.836 445 A CB 1.148 20.255 19.000 0.178 0.000 1.146 445 A HN 0.203 nan 8.150 nan 0.000 0.494 446 E N 1.106 121.502 120.200 0.327 0.000 2.308 446 E HA 0.481 4.826 4.350 -0.008 0.000 0.275 446 E C -1.064 175.763 176.600 0.379 0.000 0.890 446 E CA -0.681 55.900 56.400 0.302 0.000 0.754 446 E CB 1.589 31.374 29.700 0.141 0.000 1.207 446 E HN 0.642 nan 8.360 nan 0.000 0.426 447 M N 3.798 123.608 119.600 0.351 0.000 2.211 447 M HA 0.354 4.829 4.480 -0.008 0.000 0.356 447 M C -1.272 175.004 176.300 -0.041 0.000 1.216 447 M CA -0.252 55.076 55.300 0.045 0.000 1.134 447 M CB 0.480 33.075 32.600 -0.009 0.000 1.564 447 M HN 0.632 nan 8.290 nan 0.000 0.463 448 I N 4.601 125.124 120.570 -0.079 0.000 2.411 448 I HA 0.222 4.387 4.170 -0.008 0.000 0.284 448 I C -0.868 175.237 176.117 -0.021 0.000 1.012 448 I CA -0.709 60.574 61.300 -0.029 0.000 1.119 448 I CB 1.757 39.766 38.000 0.015 0.000 1.261 448 I HN 0.590 nan 8.210 nan 0.000 0.448 449 Q N 5.935 125.705 119.800 -0.050 0.000 2.372 449 Q HA 0.249 4.584 4.340 -0.008 0.000 0.259 449 Q C -0.804 175.193 176.000 -0.006 0.000 0.993 449 Q CA -0.089 55.697 55.803 -0.027 0.000 0.854 449 Q CB 0.640 29.316 28.738 -0.102 0.000 1.231 449 Q HN 0.482 nan 8.270 nan 0.000 0.462 450 D N 4.100 124.511 120.400 0.019 0.000 2.705 450 D HA -0.177 4.458 4.640 -0.008 0.000 0.240 450 D C 0.558 176.861 176.300 0.005 0.000 1.137 450 D CA 1.651 55.658 54.000 0.012 0.000 0.677 450 D CB -1.413 39.391 40.800 0.006 0.000 1.049 450 D HN 1.079 nan 8.370 nan 0.000 0.427 451 G N -0.229 108.576 108.800 0.008 0.000 2.153 451 G HA2 -0.334 3.621 3.960 -0.008 0.000 0.252 451 G HA3 -0.334 3.621 3.960 -0.008 0.000 0.252 451 G C 0.022 174.923 174.900 0.002 0.000 0.994 451 G CA 0.721 45.825 45.100 0.007 0.000 0.698 451 G HN 0.547 nan 8.290 nan 0.000 0.521 452 E N -0.931 119.266 120.200 -0.004 0.000 2.292 452 E HA 0.459 4.804 4.350 -0.008 0.000 0.272 452 E C -0.214 176.376 176.600 -0.017 0.000 0.881 452 E CA -1.045 55.349 56.400 -0.010 0.000 0.754 452 E CB 2.618 32.309 29.700 -0.016 0.000 1.201 452 E HN 0.064 nan 8.360 nan 0.000 0.425 453 V N 3.525 123.433 119.914 -0.010 0.000 2.421 453 V HA -0.029 4.087 4.120 -0.008 0.000 0.271 453 V C 1.122 177.196 176.094 -0.032 0.000 1.031 453 V CA 0.286 62.580 62.300 -0.010 0.000 1.032 453 V CB 0.488 32.312 31.823 0.001 0.000 1.009 453 V HN 0.657 nan 8.190 nan 0.000 0.477 454 V N 2.055 121.938 119.914 -0.051 0.000 3.643 454 V HA 0.489 4.604 4.120 -0.008 0.000 0.280 454 V C 0.385 176.434 176.094 -0.076 0.000 1.351 454 V CA 0.408 62.665 62.300 -0.071 0.000 1.073 454 V CB -0.271 31.488 31.823 -0.107 0.000 0.863 454 V HN 0.737 nan 8.190 nan 0.000 0.436 455 K N 0.026 120.388 120.400 -0.063 0.000 2.615 455 K HA 0.669 4.984 4.320 -0.008 0.000 0.291 455 K C -1.415 175.091 176.600 -0.157 0.000 1.017 455 K CA -0.669 55.535 56.287 -0.139 0.000 0.882 455 K CB 2.109 34.530 32.500 -0.132 0.000 1.522 455 K HN 0.219 nan 8.250 nan 0.000 0.412 456 R N 1.676 121.938 120.500 -0.397 0.000 2.564 456 R HA 0.390 4.725 4.340 -0.008 0.000 0.284 456 R C -1.666 174.332 176.300 -0.504 0.000 1.031 456 R CA -0.846 55.092 56.100 -0.269 0.000 0.904 456 R CB 1.559 31.786 30.300 -0.121 0.000 1.199 456 R HN 0.463 nan 8.270 nan 0.000 0.443 457 Y N -0.521 119.812 120.300 0.055 0.000 2.373 457 Y HA 0.296 4.843 4.550 -0.005 0.000 0.336 457 Y C 1.276 177.183 175.900 0.011 0.000 0.979 457 Y CA -0.835 57.280 58.100 0.025 0.000 1.080 457 Y CB 2.059 40.522 38.460 0.006 0.000 1.190 457 Y HN 0.861 nan 8.280 nan 0.000 0.446 458 G N 1.899 110.775 108.800 0.127 0.000 2.422 458 G HA2 -0.120 3.835 3.960 -0.008 0.000 0.218 458 G HA3 -0.120 3.835 3.960 -0.008 0.000 0.218 458 G C 0.202 175.146 174.900 0.073 0.000 1.146 458 G CA 0.736 45.881 45.100 0.076 0.000 0.769 458 G HN 0.446 nan 8.290 nan 0.000 0.547 459 K N -1.069 119.380 120.400 0.083 0.000 2.557 459 K HA 0.619 4.935 4.320 -0.008 0.000 0.261 459 K C -2.193 174.399 176.600 -0.013 0.000 0.932 459 K CA -0.780 55.524 56.287 0.028 0.000 0.829 459 K CB 2.060 34.567 32.500 0.012 0.000 1.358 459 K HN 0.029 nan 8.250 nan 0.000 0.430 460 I N 3.335 123.845 120.570 -0.101 0.000 2.680 460 I HA 0.284 4.449 4.170 -0.008 0.000 0.291 460 I C -1.607 174.380 176.117 -0.218 0.000 1.244 460 I CA -0.873 60.292 61.300 -0.226 0.000 1.042 460 I CB 1.985 39.687 38.000 -0.497 0.000 1.277 460 I HN 0.328 nan 8.210 nan 0.000 0.423 461 V N 8.146 127.953 119.914 -0.179 0.000 2.348 461 V HA 0.398 4.513 4.120 -0.008 0.000 0.270 461 V C 0.236 176.235 176.094 -0.158 0.000 1.037 461 V CA -0.277 61.945 62.300 -0.130 0.000 0.872 461 V CB 1.055 32.834 31.823 -0.073 0.000 1.002 461 V HN 0.419 nan 8.190 nan 0.000 0.464 462 I N 4.943 125.416 120.570 -0.162 0.000 2.331 462 I HA 0.416 4.581 4.170 -0.008 0.000 0.292 462 I C 0.734 176.823 176.117 -0.047 0.000 0.998 462 I CA -0.471 60.748 61.300 -0.136 0.000 1.267 462 I CB 0.961 38.871 38.000 -0.149 0.000 1.386 462 I HN 0.516 nan 8.210 nan 0.000 0.476 463 R N 4.224 124.708 120.500 -0.027 0.000 2.404 463 R HA 0.078 4.413 4.340 -0.008 0.000 0.315 463 R C 1.406 177.711 176.300 0.009 0.000 1.032 463 R CA 0.290 56.387 56.100 -0.006 0.000 0.992 463 R CB 0.739 31.031 30.300 -0.014 0.000 0.959 463 R HN 0.922 nan 8.270 nan 0.000 0.428 464 G N 3.201 112.020 108.800 0.033 0.000 2.507 464 G HA2 -0.390 3.565 3.960 -0.008 0.000 0.221 464 G HA3 -0.390 3.565 3.960 -0.008 0.000 0.221 464 G C 1.001 175.915 174.900 0.024 0.000 1.119 464 G CA 1.228 46.354 45.100 0.044 0.000 0.751 464 G HN 0.866 nan 8.290 nan 0.000 0.574 465 D N 0.708 121.113 120.400 0.007 0.000 2.265 465 D HA -0.100 4.535 4.640 -0.008 0.000 0.208 465 D C 1.875 178.168 176.300 -0.012 0.000 0.977 465 D CA 1.075 55.071 54.000 -0.007 0.000 0.871 465 D CB -0.266 40.520 40.800 -0.024 0.000 0.925 465 D HN 0.303 nan 8.370 nan 0.000 0.485 466 N N -0.284 118.409 118.700 -0.011 0.000 2.336 466 N HA 0.025 4.760 4.740 -0.008 0.000 0.189 466 N C -0.420 175.067 175.510 -0.038 0.000 1.113 466 N CA 0.025 53.058 53.050 -0.028 0.000 0.858 466 N CB 1.159 39.635 38.487 -0.018 0.000 0.970 466 N HN 0.111 nan 8.380 nan 0.000 0.471 467 V N 1.876 121.780 119.914 -0.017 0.000 2.546 467 V HA 0.109 4.224 4.120 -0.008 0.000 0.284 467 V C 1.277 177.358 176.094 -0.023 0.000 1.050 467 V CA -0.255 62.037 62.300 -0.014 0.000 0.981 467 V CB 2.017 33.843 31.823 0.006 0.000 0.990 467 V HN 0.056 nan 8.190 nan 0.000 0.474 468 L N 4.332 125.536 121.223 -0.031 0.000 2.388 468 L HA 0.737 5.072 4.340 -0.008 0.000 0.209 468 L C 0.674 177.533 176.870 -0.019 0.000 1.061 468 L CA 1.276 56.098 54.840 -0.030 0.000 0.834 468 L CB 0.316 42.349 42.059 -0.043 0.000 1.029 468 L HN 0.785 nan 8.230 nan 0.000 0.473 469 A N -0.692 122.119 122.820 -0.015 0.000 2.597 469 A HA 0.638 4.954 4.320 -0.008 0.000 0.292 469 A C -1.604 175.978 177.584 -0.002 0.000 1.057 469 A CA -0.449 51.582 52.037 -0.010 0.000 0.674 469 A CB 0.791 19.784 19.000 -0.010 0.000 1.278 469 A HN 0.013 nan 8.150 nan 0.000 0.416 470 I N 0.935 121.501 120.570 -0.006 0.000 2.533 470 I HA 0.571 4.737 4.170 -0.008 0.000 0.290 470 I C -0.178 175.935 176.117 -0.007 0.000 1.056 470 I CA -0.480 60.818 61.300 -0.003 0.000 1.057 470 I CB 2.293 40.284 38.000 -0.015 0.000 1.240 470 I HN 0.535 nan 8.210 nan 0.000 0.423 471 S N 7.190 122.891 115.700 0.001 0.000 2.707 471 S HA 0.573 5.038 4.470 -0.008 0.000 0.303 471 S C -2.729 171.872 174.600 0.002 0.000 1.132 471 S CA -1.436 56.763 58.200 -0.000 0.000 1.046 471 S CB 1.497 64.699 63.200 0.004 0.000 1.004 471 S HN 0.180 nan 8.310 nan 0.000 0.483 472 P HA 0.185 nan 4.420 nan 0.000 0.271 472 P C -0.079 177.223 177.300 0.004 0.000 1.220 472 P CA -0.034 63.065 63.100 -0.003 0.000 0.768 472 P CB 0.761 32.455 31.700 -0.009 0.000 0.848 473 T N 0.000 114.559 114.554 0.009 0.000 0.000 473 T HA 0.000 4.345 4.350 -0.008 0.000 0.000 473 T CA 0.000 62.107 62.100 0.011 0.000 0.000 473 T CB 0.000 68.878 68.868 0.017 0.000 0.000 473 T HN 0.000 nan 8.240 nan 0.000 0.000