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_K 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 0.000 176.592 176.600 -0.014 0.000 0.000 403 E CA 0.000 56.395 56.400 -0.009 0.000 0.000 403 E CB 0.000 29.696 29.700 -0.007 0.000 0.000 404 R N 0.584 121.073 120.500 -0.017 0.000 2.577 404 R HA 0.247 4.586 4.340 -0.001 0.000 0.269 404 R C -1.605 174.677 176.300 -0.030 0.000 1.084 404 R CA -1.611 54.476 56.100 -0.022 0.000 1.163 404 R CB 0.302 30.588 30.300 -0.023 0.000 1.100 404 R HN -0.008 nan 8.270 nan 0.000 0.547 405 P HA -0.210 nan 4.420 nan 0.000 0.216 405 P C 0.862 178.118 177.300 -0.073 0.000 1.167 405 P CA 1.549 64.622 63.100 -0.045 0.000 0.914 405 P CB 0.092 31.770 31.700 -0.038 0.000 0.793 406 L N -1.332 119.845 121.223 -0.076 0.000 2.622 406 L HA -0.101 4.239 4.340 -0.001 0.000 0.233 406 L C 1.515 178.329 176.870 -0.093 0.000 1.156 406 L CA 0.852 55.621 54.840 -0.118 0.000 0.866 406 L CB -0.622 41.395 42.059 -0.070 0.000 0.980 406 L HN 0.007 nan 8.230 nan 0.000 0.448 407 D N -0.672 119.697 120.400 -0.052 0.000 2.197 407 D HA -0.079 4.560 4.640 -0.001 0.000 0.212 407 D C 2.330 178.628 176.300 -0.002 0.000 0.963 407 D CA 0.877 54.870 54.000 -0.013 0.000 0.864 407 D CB 0.045 40.838 40.800 -0.012 0.000 1.009 407 D HN 0.038 nan 8.370 nan 0.000 0.479 408 V N 1.535 121.430 119.914 -0.032 0.000 2.343 408 V HA -0.193 3.927 4.120 -0.001 0.000 0.247 408 V C 2.517 178.572 176.094 -0.065 0.000 1.051 408 V CA 1.101 63.380 62.300 -0.035 0.000 1.036 408 V CB -0.322 31.479 31.823 -0.036 0.000 0.654 408 V HN 0.174 nan 8.190 nan 0.000 0.451 409 I N -0.477 120.015 120.570 -0.130 0.000 2.226 409 I HA -0.273 3.896 4.170 -0.001 0.000 0.245 409 I C 2.523 178.491 176.117 -0.248 0.000 1.100 409 I CA 1.954 63.117 61.300 -0.229 0.000 1.374 409 I CB -0.512 37.253 38.000 -0.391 0.000 1.057 409 I HN 0.391 nan 8.210 nan 0.000 0.413 410 H N 1.370 120.257 119.070 -0.304 0.000 2.387 410 H HA -0.066 4.490 4.556 -0.001 0.000 0.299 410 H C 2.153 177.483 175.328 0.003 0.000 1.090 410 H CA 1.598 57.590 56.048 -0.094 0.000 1.332 410 H CB 0.097 29.863 29.762 0.007 0.000 1.386 410 H HN 0.088 nan 8.280 nan 0.000 0.516 411 R N -0.513 119.999 120.500 0.021 0.000 2.316 411 R HA 0.051 4.390 4.340 -0.001 0.000 0.202 411 R C 1.186 177.461 176.300 -0.041 0.000 1.029 411 R CA 0.829 56.925 56.100 -0.007 0.000 1.018 411 R CB 0.306 30.622 30.300 0.026 0.000 0.888 411 R HN 0.170 nan 8.270 nan 0.000 0.471 412 S N 0.480 116.147 115.700 -0.055 0.000 2.577 412 S HA 0.190 4.659 4.470 -0.001 0.000 0.219 412 S C 0.465 175.045 174.600 -0.033 0.000 0.962 412 S CA -0.266 57.912 58.200 -0.037 0.000 0.921 412 S CB 0.229 63.409 63.200 -0.033 0.000 0.789 412 S HN 0.184 nan 8.310 nan 0.000 0.497 413 L N 2.664 123.850 121.223 -0.061 0.000 2.490 413 L HA 0.023 4.362 4.340 -0.001 0.000 0.274 413 L C 0.169 177.021 176.870 -0.029 0.000 1.201 413 L CA 0.220 55.035 54.840 -0.042 0.000 0.869 413 L CB 0.147 42.144 42.059 -0.102 0.000 1.123 413 L HN 0.278 nan 8.230 nan 0.000 0.484 414 D N 1.258 121.652 120.400 -0.009 0.000 2.945 414 D HA -0.165 4.474 4.640 -0.001 0.000 0.225 414 D C -0.199 176.100 176.300 -0.000 0.000 1.158 414 D CA 1.068 55.066 54.000 -0.004 0.000 0.805 414 D CB -0.779 40.015 40.800 -0.009 0.000 1.098 414 D HN 0.542 nan 8.370 nan 0.000 0.426 415 K N 0.030 120.431 120.400 0.002 0.000 2.395 415 K HA 0.426 4.746 4.320 -0.001 0.000 0.245 415 K C -0.457 176.151 176.600 0.013 0.000 1.017 415 K CA -0.907 55.383 56.287 0.005 0.000 0.852 415 K CB 1.631 34.130 32.500 -0.002 0.000 1.311 415 K HN -0.234 nan 8.250 nan 0.000 0.452 416 D N 2.035 122.445 120.400 0.017 0.000 2.312 416 D HA 0.260 4.900 4.640 -0.001 0.000 0.252 416 D C -0.188 176.127 176.300 0.025 0.000 1.150 416 D CA -0.094 53.922 54.000 0.025 0.000 0.870 416 D CB 1.381 42.197 40.800 0.027 0.000 1.153 416 D HN 0.351 nan 8.370 nan 0.000 0.457 417 V N -0.129 119.806 119.914 0.035 0.000 3.141 417 V HA 0.697 4.816 4.120 -0.001 0.000 0.312 417 V C -1.218 174.909 176.094 0.054 0.000 1.157 417 V CA -1.096 61.225 62.300 0.034 0.000 1.041 417 V CB 2.201 34.040 31.823 0.026 0.000 1.071 417 V HN 0.257 nan 8.190 nan 0.000 0.441 418 L N 2.430 123.683 121.223 0.050 0.000 2.343 418 L HA 0.770 5.109 4.340 -0.001 0.000 0.278 418 L C -0.780 176.132 176.870 0.070 0.000 0.996 418 L CA -0.261 54.620 54.840 0.067 0.000 0.831 418 L CB 1.673 43.761 42.059 0.049 0.000 1.232 418 L HN 0.638 nan 8.230 nan 0.000 0.413 419 V N 7.062 127.044 119.914 0.112 0.000 2.318 419 V HA 0.378 4.498 4.120 -0.001 0.000 0.271 419 V C 0.355 176.512 176.094 0.105 0.000 1.030 419 V CA -0.332 62.032 62.300 0.108 0.000 0.844 419 V CB 0.848 32.756 31.823 0.142 0.000 1.015 419 V HN 0.601 nan 8.190 nan 0.000 0.460 420 I N 6.146 126.744 120.570 0.048 0.000 2.337 420 I HA 0.267 4.436 4.170 -0.001 0.000 0.291 420 I C 0.091 176.198 176.117 -0.016 0.000 1.046 420 I CA 0.000 61.309 61.300 0.014 0.000 1.324 420 I CB 0.718 38.720 38.000 0.002 0.000 1.409 420 I HN 0.372 nan 8.210 nan 0.000 0.494 421 L N 7.131 128.311 121.223 -0.070 0.000 2.375 421 L HA 0.238 4.577 4.340 -0.001 0.000 0.271 421 L C 1.595 178.376 176.870 -0.148 0.000 1.107 421 L CA -0.538 54.221 54.840 -0.135 0.000 0.806 421 L CB 1.059 42.936 42.059 -0.305 0.000 1.146 421 L HN 0.659 nan 8.230 nan 0.000 0.447 422 K N 1.462 121.793 120.400 -0.116 0.000 2.217 422 K HA -0.142 4.177 4.320 -0.001 0.000 0.202 422 K C 1.602 178.132 176.600 -0.116 0.000 1.051 422 K CA 0.784 57.017 56.287 -0.089 0.000 0.952 422 K CB 0.052 32.518 32.500 -0.057 0.000 0.736 422 K HN 0.469 nan 8.250 nan 0.000 0.453 423 K N 0.695 120.984 120.400 -0.186 0.000 1.972 423 K HA -0.204 4.116 4.320 -0.001 0.000 0.227 423 K C 1.593 178.099 176.600 -0.157 0.000 1.046 423 K CA 2.452 58.618 56.287 -0.201 0.000 1.013 423 K CB -0.295 31.974 32.500 -0.384 0.000 0.741 423 K HN 0.402 nan 8.250 nan 0.000 0.446 424 G N -1.500 107.151 108.800 -0.248 0.000 3.755 424 G HA2 0.074 4.033 3.960 -0.001 0.000 0.180 424 G HA3 0.074 4.033 3.960 -0.001 0.000 0.180 424 G C 0.338 175.227 174.900 -0.018 0.000 1.374 424 G CA 0.164 45.226 45.100 -0.064 0.000 0.860 424 G HN 0.377 nan 8.290 nan 0.000 0.743 425 F N 1.472 121.402 119.950 -0.034 0.000 2.511 425 F HA 0.897 5.423 4.527 -0.001 0.000 0.340 425 F C 0.164 175.914 175.800 -0.084 0.000 1.094 425 F CA -0.746 57.207 58.000 -0.077 0.000 1.119 425 F CB 0.361 39.282 39.000 -0.131 0.000 1.775 425 F HN 0.273 nan 8.300 nan 0.000 0.536 426 E N -0.796 119.490 120.200 0.144 0.000 2.401 426 E HA 0.470 4.820 4.350 -0.001 0.000 0.280 426 E C -2.242 174.310 176.600 -0.080 0.000 1.039 426 E CA -0.829 55.588 56.400 0.029 0.000 0.814 426 E CB 1.921 31.643 29.700 0.036 0.000 1.275 426 E HN 0.484 nan 8.360 nan 0.000 0.448 427 F N 0.316 120.352 119.950 0.143 0.000 2.556 427 F HA 0.640 5.166 4.527 -0.001 0.000 0.327 427 F C 0.177 176.030 175.800 0.088 0.000 1.059 427 F CA -0.827 57.254 58.000 0.134 0.000 0.953 427 F CB 2.375 41.444 39.000 0.116 0.000 1.227 427 F HN 0.408 nan 8.300 nan 0.000 0.478 428 R N 1.053 121.734 120.500 0.301 0.000 2.533 428 R HA 0.728 5.067 4.340 -0.001 0.000 0.288 428 R C -1.043 175.361 176.300 0.173 0.000 1.039 428 R CA -0.444 55.764 56.100 0.179 0.000 0.909 428 R CB 1.757 32.126 30.300 0.115 0.000 1.195 428 R HN 0.915 nan 8.270 nan 0.000 0.438 429 G N 2.305 111.179 108.800 0.125 0.000 2.428 429 G HA2 0.204 4.163 3.960 -0.001 0.000 0.304 429 G HA3 0.204 4.163 3.960 -0.001 0.000 0.304 429 G C -1.870 173.070 174.900 0.066 0.000 1.303 429 G CA -0.993 44.167 45.100 0.099 0.000 0.825 429 G HN 0.504 nan 8.290 nan 0.000 0.484 430 R N 0.047 120.579 120.500 0.052 0.000 2.221 430 R HA 0.502 4.841 4.340 -0.001 0.000 0.327 430 R C -0.493 175.826 176.300 0.032 0.000 1.033 430 R CA -0.690 55.432 56.100 0.036 0.000 0.887 430 R CB 0.875 31.193 30.300 0.030 0.000 1.057 430 R HN 0.438 nan 8.270 nan 0.000 0.455 431 L N 7.557 128.798 121.223 0.029 0.000 2.418 431 L HA 0.141 4.481 4.340 -0.001 0.000 0.274 431 L C 0.389 177.279 176.870 0.033 0.000 1.135 431 L CA 0.565 55.426 54.840 0.035 0.000 0.870 431 L CB 0.635 42.715 42.059 0.036 0.000 1.154 431 L HN 0.819 nan 8.230 nan 0.000 0.462 432 I N 1.839 122.430 120.570 0.035 0.000 4.240 432 I HA 0.685 4.854 4.170 -0.001 0.000 0.331 432 I C 0.571 176.700 176.117 0.020 0.000 1.381 432 I CA 0.032 61.345 61.300 0.021 0.000 1.136 432 I CB 0.280 38.285 38.000 0.009 0.000 1.137 432 I HN 0.631 nan 8.210 nan 0.000 0.411 433 G N 1.038 109.874 108.800 0.059 0.000 2.377 433 G HA2 0.475 4.435 3.960 -0.001 0.000 0.297 433 G HA3 0.475 4.435 3.960 -0.001 0.000 0.297 433 G C -1.730 173.240 174.900 0.116 0.000 1.547 433 G CA -0.335 44.779 45.100 0.022 0.000 0.833 433 G HN 0.351 nan 8.290 nan 0.000 0.583 434 Y N -0.853 119.454 120.300 0.011 0.000 2.853 434 Y HA 0.867 5.416 4.550 -0.001 0.000 0.326 434 Y C -1.202 174.716 175.900 0.030 0.000 1.384 434 Y CA -0.720 57.392 58.100 0.019 0.000 1.077 434 Y CB 1.213 39.688 38.460 0.025 0.000 1.395 434 Y HN 0.922 nan 8.280 nan 0.000 0.451 435 D N -0.601 119.937 120.400 0.229 0.000 2.665 435 D HA 0.238 4.877 4.640 -0.001 0.000 0.287 435 D C 0.640 177.053 176.300 0.187 0.000 1.266 435 D CA -0.334 53.736 54.000 0.117 0.000 0.830 435 D CB 0.415 41.255 40.800 0.067 0.000 1.356 435 D HN 0.891 nan 8.370 nan 0.000 0.437 436 I N -1.987 118.598 120.570 0.024 0.000 2.315 436 I HA -0.265 3.904 4.170 -0.001 0.000 0.251 436 I C 1.243 177.296 176.117 -0.107 0.000 1.125 436 I CA 1.164 62.417 61.300 -0.078 0.000 1.392 436 I CB -0.731 37.133 38.000 -0.228 0.000 1.065 436 I HN 0.306 nan 8.210 nan 0.000 0.424 437 H N 1.802 120.905 119.070 0.054 0.000 2.556 437 H HA 0.229 4.785 4.556 -0.001 0.000 0.268 437 H C 1.438 176.787 175.328 0.036 0.000 0.996 437 H CA 0.586 56.654 56.048 0.034 0.000 1.157 437 H CB 0.207 29.982 29.762 0.021 0.000 1.355 437 H HN 0.431 nan 8.280 nan 0.000 0.597 438 L N 0.019 121.333 121.223 0.150 0.000 4.560 438 L HA -0.239 4.100 4.340 -0.001 0.000 0.415 438 L C -0.134 176.802 176.870 0.110 0.000 1.123 438 L CA 0.017 54.922 54.840 0.108 0.000 0.991 438 L CB -1.409 40.684 42.059 0.056 0.000 2.127 438 L HN 0.293 nan 8.230 nan 0.000 0.765 439 N N 0.734 119.518 118.700 0.140 0.000 2.441 439 N HA 0.437 5.177 4.740 -0.001 0.000 0.251 439 N C 0.101 175.670 175.510 0.099 0.000 1.242 439 N CA 0.573 53.674 53.050 0.086 0.000 0.898 439 N CB 1.267 39.800 38.487 0.077 0.000 1.100 439 N HN 0.226 nan 8.380 nan 0.000 0.443 440 V N -1.652 118.289 119.914 0.046 0.000 3.078 440 V HA 0.725 4.844 4.120 -0.001 0.000 0.311 440 V C -0.538 175.556 176.094 0.000 0.000 1.138 440 V CA -0.886 61.449 62.300 0.059 0.000 1.007 440 V CB 1.981 33.828 31.823 0.040 0.000 1.045 440 V HN 0.204 nan 8.190 nan 0.000 0.432 441 V N 3.914 123.836 119.914 0.014 0.000 2.487 441 V HA 0.591 4.710 4.120 -0.001 0.000 0.298 441 V C -0.308 175.777 176.094 -0.015 0.000 1.028 441 V CA -0.374 61.912 62.300 -0.023 0.000 0.860 441 V CB 1.445 33.259 31.823 -0.016 0.000 0.991 441 V HN 0.836 nan 8.190 nan 0.000 0.427 442 L N 3.627 124.824 121.223 -0.042 0.000 2.333 442 L HA 0.949 5.288 4.340 -0.001 0.000 0.269 442 L C 0.090 176.965 176.870 0.009 0.000 1.010 442 L CA -0.701 54.133 54.840 -0.010 0.000 0.818 442 L CB 2.072 44.122 42.059 -0.015 0.000 1.306 442 L HN 0.716 nan 8.230 nan 0.000 0.430 443 A N 0.420 123.259 122.820 0.032 0.000 2.350 443 A HA 0.617 4.936 4.320 -0.001 0.000 0.324 443 A C -0.687 176.935 177.584 0.063 0.000 1.118 443 A CA -0.414 51.648 52.037 0.042 0.000 0.783 443 A CB 0.884 19.902 19.000 0.030 0.000 1.236 443 A HN 0.878 nan 8.150 nan 0.000 0.457 444 D N -0.507 119.937 120.400 0.073 0.000 2.697 444 D HA -0.083 4.556 4.640 -0.001 0.000 0.238 444 D C 0.257 176.625 176.300 0.113 0.000 1.152 444 D CA 1.484 55.532 54.000 0.079 0.000 0.666 444 D CB -1.213 39.620 40.800 0.055 0.000 1.037 444 D HN 1.018 nan 8.370 nan 0.000 0.423 445 A N 0.900 123.822 122.820 0.170 0.000 2.316 445 A HA 0.599 4.918 4.320 -0.001 0.000 0.284 445 A C 0.379 178.152 177.584 0.315 0.000 1.115 445 A CA -0.410 51.777 52.037 0.251 0.000 0.812 445 A CB 0.933 20.092 19.000 0.264 0.000 1.064 445 A HN 0.198 nan 8.150 nan 0.000 0.489 446 E N 1.741 122.130 120.200 0.315 0.000 2.218 446 E HA 0.336 4.685 4.350 -0.001 0.000 0.263 446 E C -0.940 175.793 176.600 0.222 0.000 0.879 446 E CA -0.431 56.101 56.400 0.221 0.000 0.762 446 E CB 2.045 31.808 29.700 0.105 0.000 1.166 446 E HN 0.747 nan 8.360 nan 0.000 0.415 447 M N 4.362 124.040 119.600 0.131 0.000 2.211 447 M HA 0.359 4.838 4.480 -0.001 0.000 0.356 447 M C -1.263 174.926 176.300 -0.184 0.000 1.216 447 M CA 0.021 55.165 55.300 -0.259 0.000 1.134 447 M CB 0.422 32.880 32.600 -0.237 0.000 1.564 447 M HN 0.562 nan 8.290 nan 0.000 0.463 448 I N 4.318 124.771 120.570 -0.195 0.000 2.498 448 I HA 0.352 4.522 4.170 -0.001 0.000 0.290 448 I C -0.886 175.198 176.117 -0.056 0.000 1.032 448 I CA -0.621 60.626 61.300 -0.088 0.000 1.073 448 I CB 2.186 40.168 38.000 -0.029 0.000 1.251 448 I HN 0.660 nan 8.210 nan 0.000 0.426 449 Q N 5.837 125.606 119.800 -0.052 0.000 2.274 449 Q HA 0.231 4.570 4.340 -0.001 0.000 0.268 449 Q C -1.197 174.796 176.000 -0.011 0.000 1.015 449 Q CA -0.458 55.336 55.803 -0.017 0.000 0.775 449 Q CB 1.446 30.147 28.738 -0.061 0.000 1.256 449 Q HN 0.639 nan 8.270 nan 0.000 0.442 450 D N 3.521 123.925 120.400 0.008 0.000 2.699 450 D HA -0.213 4.426 4.640 -0.001 0.000 0.239 450 D C 0.625 176.924 176.300 -0.003 0.000 1.136 450 D CA 1.648 55.651 54.000 0.004 0.000 0.668 450 D CB -1.084 39.717 40.800 0.000 0.000 1.060 450 D HN 1.138 nan 8.370 nan 0.000 0.429 451 G N -0.614 108.185 108.800 -0.001 0.000 2.184 451 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.264 451 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.264 451 G C 0.038 174.932 174.900 -0.010 0.000 0.975 451 G CA 0.610 45.708 45.100 -0.003 0.000 0.642 451 G HN 0.398 nan 8.290 nan 0.000 0.536 452 E N 0.016 120.204 120.200 -0.019 0.000 2.171 452 E HA 0.500 4.850 4.350 -0.001 0.000 0.271 452 E C 0.175 176.750 176.600 -0.042 0.000 0.916 452 E CA -0.766 55.617 56.400 -0.028 0.000 0.774 452 E CB 2.034 31.716 29.700 -0.031 0.000 1.128 452 E HN 0.105 nan 8.360 nan 0.000 0.403 453 V N 3.953 123.845 119.914 -0.037 0.000 2.421 453 V HA -0.034 4.085 4.120 -0.001 0.000 0.271 453 V C 1.470 177.524 176.094 -0.067 0.000 1.031 453 V CA 0.224 62.496 62.300 -0.046 0.000 1.032 453 V CB 0.320 32.126 31.823 -0.028 0.000 1.009 453 V HN 0.583 nan 8.190 nan 0.000 0.477 454 V N 2.185 122.042 119.914 -0.096 0.000 3.650 454 V HA 0.443 4.562 4.120 -0.001 0.000 0.271 454 V C 0.509 176.530 176.094 -0.122 0.000 1.281 454 V CA 0.525 62.759 62.300 -0.110 0.000 1.120 454 V CB -0.356 31.382 31.823 -0.142 0.000 0.856 454 V HN 0.733 nan 8.190 nan 0.000 0.443 455 K N -0.096 120.228 120.400 -0.126 0.000 2.597 455 K HA 0.610 4.930 4.320 -0.001 0.000 0.282 455 K C -1.356 175.103 176.600 -0.234 0.000 0.975 455 K CA -0.684 55.477 56.287 -0.209 0.000 0.867 455 K CB 2.311 34.670 32.500 -0.235 0.000 1.465 455 K HN 0.214 nan 8.250 nan 0.000 0.417 456 R N 1.835 122.083 120.500 -0.420 0.000 2.686 456 R HA 0.450 4.789 4.340 -0.001 0.000 0.283 456 R C -1.533 174.468 176.300 -0.499 0.000 0.978 456 R CA -0.840 55.090 56.100 -0.283 0.000 0.897 456 R CB 1.563 31.786 30.300 -0.129 0.000 1.192 456 R HN 0.469 nan 8.270 nan 0.000 0.457 457 Y N -0.816 119.531 120.300 0.078 0.000 2.406 457 Y HA 0.274 4.824 4.550 -0.001 0.000 0.340 457 Y C 1.208 177.130 175.900 0.037 0.000 0.975 457 Y CA -0.770 57.364 58.100 0.056 0.000 1.056 457 Y CB 2.149 40.646 38.460 0.062 0.000 1.210 457 Y HN 0.842 nan 8.280 nan 0.000 0.448 458 G N 1.807 110.703 108.800 0.160 0.000 2.421 458 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.216 458 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.216 458 G C 0.074 175.028 174.900 0.090 0.000 1.171 458 G CA 0.703 45.860 45.100 0.095 0.000 0.775 458 G HN 0.417 nan 8.290 nan 0.000 0.543 459 K N -0.592 119.865 120.400 0.094 0.000 2.588 459 K HA 0.514 4.833 4.320 -0.001 0.000 0.250 459 K C -2.037 174.566 176.600 0.004 0.000 0.972 459 K CA -0.664 55.648 56.287 0.042 0.000 0.821 459 K CB 1.716 34.229 32.500 0.022 0.000 1.249 459 K HN 0.102 nan 8.250 nan 0.000 0.442 460 I N 3.964 124.494 120.570 -0.067 0.000 2.569 460 I HA 0.447 4.617 4.170 -0.001 0.000 0.296 460 I C -1.229 174.772 176.117 -0.193 0.000 1.028 460 I CA -1.038 60.143 61.300 -0.198 0.000 1.082 460 I CB 1.979 39.713 38.000 -0.444 0.000 1.264 460 I HN 0.313 nan 8.210 nan 0.000 0.429 461 V N 7.918 127.721 119.914 -0.185 0.000 2.370 461 V HA 0.426 4.545 4.120 -0.001 0.000 0.283 461 V C 0.015 176.001 176.094 -0.181 0.000 1.023 461 V CA -0.419 61.796 62.300 -0.141 0.000 0.857 461 V CB 1.301 33.070 31.823 -0.089 0.000 0.985 461 V HN 0.439 nan 8.190 nan 0.000 0.443 462 I N 4.807 125.273 120.570 -0.173 0.000 2.354 462 I HA 0.468 4.637 4.170 -0.001 0.000 0.292 462 I C 0.604 176.670 176.117 -0.085 0.000 0.989 462 I CA -0.606 60.592 61.300 -0.171 0.000 1.188 462 I CB 1.185 39.055 38.000 -0.216 0.000 1.342 462 I HN 0.436 nan 8.210 nan 0.000 0.457 463 R N 4.094 124.551 120.500 -0.071 0.000 2.404 463 R HA 0.074 4.414 4.340 -0.001 0.000 0.315 463 R C 1.296 177.580 176.300 -0.027 0.000 1.032 463 R CA 0.250 56.321 56.100 -0.048 0.000 0.992 463 R CB 0.936 31.206 30.300 -0.050 0.000 0.959 463 R HN 0.987 nan 8.270 nan 0.000 0.428 464 G N 3.669 112.468 108.800 -0.001 0.000 2.547 464 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.221 464 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.221 464 G C 0.920 175.827 174.900 0.013 0.000 1.140 464 G CA 1.201 46.317 45.100 0.025 0.000 0.760 464 G HN 0.806 nan 8.290 nan 0.000 0.583 465 D N 0.350 120.751 120.400 0.001 0.000 2.392 465 D HA -0.047 4.592 4.640 -0.001 0.000 0.228 465 D C 1.443 177.734 176.300 -0.014 0.000 1.003 465 D CA 0.408 54.406 54.000 -0.003 0.000 0.917 465 D CB -0.470 40.323 40.800 -0.010 0.000 0.890 465 D HN 0.271 nan 8.370 nan 0.000 0.532 466 N N 0.077 118.765 118.700 -0.021 0.000 2.299 466 N HA 0.033 4.772 4.740 -0.001 0.000 0.187 466 N C -0.030 175.456 175.510 -0.039 0.000 1.099 466 N CA 0.007 53.036 53.050 -0.034 0.000 0.867 466 N CB 1.391 39.858 38.487 -0.034 0.000 0.974 466 N HN 0.081 nan 8.380 nan 0.000 0.477 467 V N 2.314 122.216 119.914 -0.021 0.000 2.583 467 V HA 0.050 4.169 4.120 -0.001 0.000 0.287 467 V C 1.291 177.374 176.094 -0.018 0.000 1.051 467 V CA -0.180 62.111 62.300 -0.015 0.000 1.010 467 V CB 1.799 33.622 31.823 -0.001 0.000 0.988 467 V HN 0.068 nan 8.190 nan 0.000 0.478 468 L N 4.835 126.045 121.223 -0.022 0.000 2.316 468 L HA 0.730 5.069 4.340 -0.001 0.000 0.207 468 L C 0.661 177.524 176.870 -0.012 0.000 1.070 468 L CA 1.617 56.444 54.840 -0.020 0.000 0.820 468 L CB 0.066 42.108 42.059 -0.029 0.000 0.992 468 L HN 0.767 nan 8.230 nan 0.000 0.466 469 A N -0.969 121.847 122.820 -0.006 0.000 2.566 469 A HA 0.679 4.998 4.320 -0.001 0.000 0.290 469 A C -1.566 176.022 177.584 0.005 0.000 1.071 469 A CA -0.458 51.578 52.037 -0.003 0.000 0.658 469 A CB 0.655 19.653 19.000 -0.003 0.000 1.285 469 A HN 0.036 nan 8.150 nan 0.000 0.427 470 I N 0.370 120.941 120.570 0.002 0.000 2.656 470 I HA 0.584 4.753 4.170 -0.001 0.000 0.292 470 I C -0.393 175.725 176.117 0.002 0.000 1.144 470 I CA -0.484 60.820 61.300 0.006 0.000 1.038 470 I CB 2.402 40.399 38.000 -0.005 0.000 1.244 470 I HN 0.538 nan 8.210 nan 0.000 0.420 471 S N 6.174 121.880 115.700 0.010 0.000 2.614 471 S HA 0.608 5.078 4.470 -0.001 0.000 0.288 471 S C -2.802 171.803 174.600 0.009 0.000 1.137 471 S CA -1.380 56.824 58.200 0.006 0.000 0.992 471 S CB 1.807 65.013 63.200 0.010 0.000 1.026 471 S HN 0.179 nan 8.310 nan 0.000 0.486 472 P HA 0.250 nan 4.420 nan 0.000 0.276 472 P C -0.142 177.162 177.300 0.008 0.000 1.243 472 P CA -0.095 63.007 63.100 0.003 0.000 0.768 472 P CB 0.727 32.424 31.700 -0.004 0.000 0.856 473 T N 0.000 114.562 114.554 0.013 0.000 0.000 473 T HA 0.000 4.349 4.350 -0.001 0.000 0.000 473 T CA 0.000 62.108 62.100 0.014 0.000 0.000 473 T CB 0.000 68.879 68.868 0.019 0.000 0.000 473 T HN 0.000 nan 8.240 nan 0.000 0.000