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 1wf4_1_u DATA FIRST_RESID 5 DATA SEQUENCE KTVIKPLGDR VVVKRIEEEP KTKGGIVLPD TAKEKPQKGK VIAVGTGRVL DATA SEQUENCE ENGQRVPLEV KEGDIVVFAK YGGTEIEIDG EEYVILSERD LLAVLQ 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.607 176.600 0.011 0.000 0.988 5 K CA 0.000 56.295 56.287 0.014 0.000 0.838 5 K CB 0.000 32.512 32.500 0.021 0.000 1.064 6 T N 2.224 116.787 114.554 0.014 0.000 3.198 6 T HA 0.353 4.703 4.350 -0.000 0.000 0.352 6 T C -0.904 173.799 174.700 0.004 0.000 1.197 6 T CA -0.329 61.777 62.100 0.010 0.000 1.427 6 T CB 1.330 70.208 68.868 0.015 0.000 0.983 6 T HN -0.084 nan 8.240 nan 0.000 0.560 7 V N 3.710 123.618 119.914 -0.009 0.000 2.644 7 V HA 0.586 4.705 4.120 -0.000 0.000 0.295 7 V C 0.237 176.314 176.094 -0.029 0.000 1.053 7 V CA -0.606 61.676 62.300 -0.029 0.000 0.987 7 V CB 1.416 33.214 31.823 -0.042 0.000 1.006 7 V HN 0.668 nan 8.190 nan 0.000 0.472 8 I N 2.993 123.539 120.570 -0.040 0.000 3.067 8 I HA 0.568 4.738 4.170 -0.000 0.000 0.312 8 I C -0.321 175.770 176.117 -0.044 0.000 1.073 8 I CA -1.005 60.275 61.300 -0.033 0.000 1.016 8 I CB 2.213 40.199 38.000 -0.023 0.000 1.227 8 I HN 0.455 nan 8.210 nan 0.000 0.456 9 K N 3.285 123.664 120.400 -0.035 0.000 2.324 9 K HA 0.515 4.835 4.320 -0.000 0.000 0.253 9 K C -2.463 174.117 176.600 -0.032 0.000 0.932 9 K CA -1.484 54.781 56.287 -0.037 0.000 0.799 9 K CB 1.970 34.453 32.500 -0.030 0.000 1.154 9 K HN 0.361 nan 8.250 nan 0.000 0.425 10 P HA 0.313 nan 4.420 nan 0.000 0.297 10 P C -0.641 176.644 177.300 -0.026 0.000 1.303 10 P CA -0.563 62.517 63.100 -0.033 0.000 0.753 10 P CB 0.740 32.415 31.700 -0.041 0.000 1.281 11 L N -2.103 119.105 121.223 -0.024 0.000 2.183 11 L HA 0.445 4.785 4.340 -0.000 0.000 0.253 11 L C 1.004 177.862 176.870 -0.019 0.000 1.048 11 L CA -0.638 54.190 54.840 -0.019 0.000 0.890 11 L CB 0.327 42.377 42.059 -0.015 0.000 1.476 11 L HN 0.587 nan 8.230 nan 0.000 0.455 12 G N 0.232 109.023 108.800 -0.015 0.000 2.225 12 G HA2 0.110 4.070 3.960 -0.000 0.000 0.245 12 G HA3 0.110 4.070 3.960 -0.000 0.000 0.245 12 G C 0.440 175.332 174.900 -0.014 0.000 1.249 12 G CA 0.606 45.698 45.100 -0.013 0.000 0.919 12 G HN 0.838 nan 8.290 nan 0.000 0.486 13 D N 0.806 121.197 120.400 -0.015 0.000 2.873 13 D HA -0.159 4.481 4.640 -0.000 0.000 0.228 13 D C 0.049 176.335 176.300 -0.024 0.000 1.122 13 D CA 0.857 54.847 54.000 -0.015 0.000 0.758 13 D CB -0.729 40.065 40.800 -0.010 0.000 1.094 13 D HN 0.687 nan 8.370 nan 0.000 0.434 14 R N -0.124 120.358 120.500 -0.030 0.000 2.510 14 R HA 0.555 4.894 4.340 -0.000 0.000 0.287 14 R C -0.808 175.462 176.300 -0.050 0.000 1.084 14 R CA -0.744 55.331 56.100 -0.042 0.000 0.934 14 R CB 2.692 32.970 30.300 -0.037 0.000 1.201 14 R HN 0.009 nan 8.270 nan 0.000 0.431 15 V N 3.679 123.553 119.914 -0.067 0.000 2.735 15 V HA 0.581 4.701 4.120 -0.000 0.000 0.310 15 V C -0.834 175.207 176.094 -0.089 0.000 1.061 15 V CA -0.658 61.600 62.300 -0.070 0.000 0.913 15 V CB 2.321 34.107 31.823 -0.061 0.000 1.005 15 V HN 0.471 nan 8.190 nan 0.000 0.428 16 V N 6.439 126.306 119.914 -0.078 0.000 2.472 16 V HA 0.660 4.780 4.120 -0.000 0.000 0.290 16 V C -0.241 175.826 176.094 -0.046 0.000 1.037 16 V CA -0.336 61.918 62.300 -0.075 0.000 0.908 16 V CB 1.627 33.386 31.823 -0.105 0.000 0.985 16 V HN 0.727 nan 8.190 nan 0.000 0.454 17 V N 3.578 123.499 119.914 0.011 0.000 2.876 17 V HA 0.443 4.563 4.120 -0.000 0.000 0.312 17 V C -0.094 176.157 176.094 0.261 0.000 1.085 17 V CA -1.082 61.276 62.300 0.097 0.000 0.945 17 V CB 2.204 34.076 31.823 0.082 0.000 1.017 17 V HN 0.865 nan 8.190 nan 0.000 0.428 18 K N 3.503 124.083 120.400 0.300 0.000 2.363 18 K HA 0.299 4.619 4.320 -0.000 0.000 0.240 18 K C 0.217 176.905 176.600 0.147 0.000 1.169 18 K CA -0.487 56.005 56.287 0.341 0.000 1.131 18 K CB -0.136 32.593 32.500 0.382 0.000 1.771 18 K HN 0.542 nan 8.250 nan 0.000 0.380 19 R N 2.640 123.221 120.500 0.135 0.000 4.623 19 R HA -0.185 4.155 4.340 -0.000 0.000 0.127 19 R C -0.020 176.314 176.300 0.057 0.000 0.246 19 R CA 0.540 56.708 56.100 0.113 0.000 0.862 19 R CB -0.903 29.443 30.300 0.076 0.000 1.016 19 R HN 0.558 nan 8.270 nan 0.000 0.252 20 I N 3.071 123.678 120.570 0.063 0.000 2.662 20 I HA -0.108 4.062 4.170 -0.000 0.000 0.285 20 I C 1.024 177.144 176.117 0.005 0.000 1.161 20 I CA 0.810 62.129 61.300 0.030 0.000 1.415 20 I CB 0.239 38.255 38.000 0.025 0.000 1.385 20 I HN 0.358 nan 8.210 nan 0.000 0.552 21 E N 7.717 127.916 120.200 -0.001 0.000 1.865 21 E HA 0.055 4.405 4.350 -0.000 0.000 0.269 21 E C 0.130 176.723 176.600 -0.012 0.000 1.177 21 E CA -0.285 56.108 56.400 -0.010 0.000 0.932 21 E CB 0.258 29.951 29.700 -0.012 0.000 1.066 21 E HN 0.564 nan 8.360 nan 0.000 0.405 22 E N 2.489 122.678 120.200 -0.019 0.000 2.455 22 E HA -0.040 4.310 4.350 -0.000 0.000 0.259 22 E C -0.467 176.123 176.600 -0.017 0.000 1.245 22 E CA -0.032 56.355 56.400 -0.021 0.000 1.013 22 E CB 0.510 30.191 29.700 -0.032 0.000 0.978 22 E HN 0.281 nan 8.360 nan 0.000 0.479 23 E N 1.592 121.782 120.200 -0.016 0.000 2.152 23 E HA 0.068 4.418 4.350 -0.000 0.000 0.285 23 E C -1.618 174.973 176.600 -0.014 0.000 1.043 23 E CA -1.869 54.523 56.400 -0.013 0.000 0.839 23 E CB 0.688 30.381 29.700 -0.011 0.000 1.069 23 E HN 0.458 nan 8.360 nan 0.000 0.399 24 P HA -0.106 nan 4.420 nan 0.000 0.296 24 P C -0.806 176.487 177.300 -0.011 0.000 1.447 24 P CA 0.817 63.910 63.100 -0.012 0.000 0.750 24 P CB 0.016 31.710 31.700 -0.011 0.000 1.451 25 K N 0.430 120.823 120.400 -0.011 0.000 2.578 25 K HA 0.245 4.565 4.320 -0.000 0.000 0.250 25 K C 0.238 176.831 176.600 -0.011 0.000 0.955 25 K CA -0.487 55.794 56.287 -0.010 0.000 0.825 25 K CB 1.916 34.411 32.500 -0.008 0.000 1.151 25 K HN -0.011 nan 8.250 nan 0.000 0.432 26 T N -0.780 113.767 114.554 -0.011 0.000 2.926 26 T HA 0.054 4.404 4.350 -0.000 0.000 0.307 26 T C 1.359 176.053 174.700 -0.010 0.000 1.059 26 T CA -0.460 61.633 62.100 -0.012 0.000 1.122 26 T CB 1.520 70.382 68.868 -0.011 0.000 0.972 26 T HN 0.653 nan 8.240 nan 0.000 0.545 27 K N 2.138 122.531 120.400 -0.011 0.000 2.049 27 K HA -0.225 4.095 4.320 -0.000 0.000 0.219 27 K C 2.337 178.932 176.600 -0.008 0.000 1.056 27 K CA 2.176 58.458 56.287 -0.009 0.000 0.946 27 K CB -1.236 31.258 32.500 -0.010 0.000 0.723 27 K HN 0.883 nan 8.250 nan 0.000 0.453 28 G N -0.324 108.472 108.800 -0.007 0.000 2.564 28 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.217 28 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.217 28 G C 0.677 175.573 174.900 -0.006 0.000 1.120 28 G CA 0.854 45.951 45.100 -0.006 0.000 0.752 28 G HN 0.723 nan 8.290 nan 0.000 0.558 29 G N -0.588 108.208 108.800 -0.006 0.000 2.643 29 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.280 29 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.280 29 G C -0.261 174.635 174.900 -0.006 0.000 1.120 29 G CA -0.100 44.996 45.100 -0.006 0.000 1.165 29 G HN 0.595 nan 8.290 nan 0.000 0.540 30 I N 0.843 121.409 120.570 -0.006 0.000 2.534 30 I HA 0.283 4.453 4.170 -0.000 0.000 0.286 30 I C 0.641 176.754 176.117 -0.007 0.000 1.094 30 I CA -1.345 59.952 61.300 -0.006 0.000 1.055 30 I CB 2.166 40.162 38.000 -0.006 0.000 1.225 30 I HN 0.283 nan 8.210 nan 0.000 0.435 31 V N 5.165 125.076 119.914 -0.006 0.000 2.555 31 V HA 0.364 4.484 4.120 -0.000 0.000 0.286 31 V C -0.094 175.996 176.094 -0.006 0.000 1.044 31 V CA -0.436 61.860 62.300 -0.006 0.000 1.026 31 V CB 0.937 32.756 31.823 -0.006 0.000 0.981 31 V HN 0.423 nan 8.190 nan 0.000 0.480 32 L N 6.749 127.968 121.223 -0.007 0.000 2.296 32 L HA 0.535 4.875 4.340 -0.000 0.000 0.286 32 L C -1.932 174.934 176.870 -0.007 0.000 1.023 32 L CA -1.630 53.206 54.840 -0.007 0.000 0.812 32 L CB 1.756 43.810 42.059 -0.008 0.000 1.223 32 L HN 0.564 nan 8.230 nan 0.000 0.421 33 P HA 0.002 nan 4.420 nan 0.000 0.267 33 P C -0.010 177.287 177.300 -0.005 0.000 1.200 33 P CA -0.114 62.983 63.100 -0.005 0.000 0.772 33 P CB 1.151 32.849 31.700 -0.004 0.000 0.855 34 D N 0.628 121.024 120.400 -0.006 0.000 2.239 34 D HA -0.170 4.470 4.640 -0.000 0.000 0.202 34 D C 1.805 178.102 176.300 -0.005 0.000 0.993 34 D CA 2.201 56.197 54.000 -0.006 0.000 0.874 34 D CB -0.498 40.299 40.800 -0.006 0.000 0.922 34 D HN 0.540 nan 8.370 nan 0.000 0.464 35 T N -2.890 111.662 114.554 -0.004 0.000 3.085 35 T HA 0.152 4.502 4.350 -0.000 0.000 0.263 35 T C 1.374 176.072 174.700 -0.003 0.000 1.127 35 T CA 0.652 62.751 62.100 -0.003 0.000 1.103 35 T CB 0.155 69.022 68.868 -0.002 0.000 0.921 35 T HN 0.094 nan 8.240 nan 0.000 0.510 36 A N 0.625 123.443 122.820 -0.004 0.000 2.630 36 A HA 0.477 4.797 4.320 -0.000 0.000 0.290 36 A C 0.201 177.781 177.584 -0.007 0.000 1.267 36 A CA -0.741 51.293 52.037 -0.005 0.000 0.950 36 A CB 0.067 19.064 19.000 -0.005 0.000 1.144 36 A HN 0.438 nan 8.150 nan 0.000 0.527 37 K N 1.026 121.421 120.400 -0.008 0.000 2.376 37 K HA 0.444 4.764 4.320 -0.000 0.000 0.257 37 K C -0.786 175.808 176.600 -0.011 0.000 0.939 37 K CA -0.361 55.919 56.287 -0.011 0.000 0.809 37 K CB 2.101 34.594 32.500 -0.012 0.000 1.121 37 K HN 0.425 nan 8.250 nan 0.000 0.425 38 E N 1.913 122.104 120.200 -0.015 0.000 2.280 38 E HA 0.185 4.535 4.350 -0.000 0.000 0.264 38 E C -0.698 175.890 176.600 -0.019 0.000 1.064 38 E CA -0.857 55.535 56.400 -0.015 0.000 0.900 38 E CB 1.172 30.861 29.700 -0.019 0.000 1.123 38 E HN 0.206 nan 8.360 nan 0.000 0.418 39 K N 2.975 123.368 120.400 -0.012 0.000 2.447 39 K HA 0.072 4.392 4.320 -0.000 0.000 0.281 39 K C -2.110 174.468 176.600 -0.036 0.000 1.031 39 K CA -1.119 55.163 56.287 -0.008 0.000 1.019 39 K CB -0.260 32.249 32.500 0.015 0.000 0.918 39 K HN 0.291 nan 8.250 nan 0.000 0.476 40 P HA -0.089 nan 4.420 nan 0.000 0.262 40 P C -0.532 176.654 177.300 -0.191 0.000 1.182 40 P CA 0.268 63.317 63.100 -0.085 0.000 0.761 40 P CB 0.832 32.508 31.700 -0.040 0.000 0.795 41 Q N 2.230 121.839 119.800 -0.318 0.000 2.212 41 Q HA -0.080 4.260 4.340 -0.000 0.000 0.199 41 Q C 1.470 176.794 176.000 -1.127 0.000 0.950 41 Q CA 1.244 56.672 55.803 -0.625 0.000 0.863 41 Q CB -0.431 28.047 28.738 -0.434 0.000 0.944 41 Q HN 0.614 nan 8.270 nan 0.000 0.465 42 K N -0.650 119.410 120.400 -0.567 0.000 2.711 42 K HA 0.685 5.005 4.320 -0.000 0.000 0.305 42 K C 0.424 177.012 176.600 -0.021 0.000 0.974 42 K CA -0.200 55.877 56.287 -0.349 0.000 1.394 42 K CB -0.019 32.394 32.500 -0.145 0.000 1.670 42 K HN 0.064 nan 8.250 nan 0.000 0.748 43 G N -0.612 108.243 108.800 0.091 0.000 2.369 43 G HA2 0.093 4.053 3.960 -0.000 0.000 0.295 43 G HA3 0.093 4.053 3.960 -0.000 0.000 0.295 43 G C -1.885 173.098 174.900 0.138 0.000 1.298 43 G CA -0.966 44.231 45.100 0.161 0.000 0.940 43 G HN 0.382 nan 8.290 nan 0.000 0.536 44 K N 0.377 120.856 120.400 0.131 0.000 2.307 44 K HA 0.589 4.909 4.320 -0.000 0.000 0.263 44 K C 0.412 177.068 176.600 0.093 0.000 0.973 44 K CA -0.713 55.633 56.287 0.100 0.000 0.846 44 K CB 2.320 34.873 32.500 0.088 0.000 1.100 44 K HN 0.469 nan 8.250 nan 0.000 0.438 45 V N 4.185 124.137 119.914 0.063 0.000 3.032 45 V HA -0.018 4.102 4.120 -0.000 0.000 0.307 45 V C 1.219 177.315 176.094 0.002 0.000 1.097 45 V CA 0.745 63.062 62.300 0.028 0.000 1.191 45 V CB 0.278 32.110 31.823 0.016 0.000 0.964 45 V HN 0.838 nan 8.190 nan 0.000 0.494 46 I N 0.737 121.282 120.570 -0.042 0.000 4.845 46 I HA 0.405 4.575 4.170 -0.000 0.000 0.376 46 I C 0.341 176.393 176.117 -0.108 0.000 1.188 46 I CA 0.550 61.794 61.300 -0.093 0.000 1.390 46 I CB 0.692 38.573 38.000 -0.197 0.000 1.939 46 I HN 0.713 nan 8.210 nan 0.000 0.641 47 A N 0.821 123.590 122.820 -0.086 0.000 2.601 47 A HA 0.844 5.164 4.320 -0.000 0.000 0.291 47 A C -1.552 175.998 177.584 -0.056 0.000 1.075 47 A CA -0.437 51.554 52.037 -0.078 0.000 0.671 47 A CB 2.089 21.030 19.000 -0.099 0.000 1.277 47 A HN -0.157 nan 8.150 nan 0.000 0.417 48 V N -0.325 119.561 119.914 -0.047 0.000 3.077 48 V HA 0.761 4.881 4.120 -0.000 0.000 0.299 48 V C 0.507 176.581 176.094 -0.032 0.000 1.276 48 V CA -0.001 62.278 62.300 -0.037 0.000 0.993 48 V CB 1.912 33.719 31.823 -0.028 0.000 1.076 48 V HN 1.738 nan 8.190 nan 0.000 0.434 49 G N 0.803 109.586 108.800 -0.029 0.000 3.016 49 G HA2 0.558 4.518 3.960 -0.000 0.000 0.270 49 G HA3 0.558 4.518 3.960 -0.000 0.000 0.270 49 G C 0.673 175.562 174.900 -0.019 0.000 1.352 49 G CA 0.407 45.492 45.100 -0.024 0.000 1.060 49 G HN 0.647 nan 8.290 nan 0.000 0.538 50 T N -0.202 114.343 114.554 -0.016 0.000 2.276 50 T HA 0.241 4.591 4.350 -0.000 0.000 0.218 50 T C 1.101 175.794 174.700 -0.011 0.000 1.547 50 T CA 2.125 64.218 62.100 -0.012 0.000 1.225 50 T CB -0.891 67.970 68.868 -0.011 0.000 0.864 50 T HN 1.917 nan 8.240 nan 0.000 0.391 51 G N -0.432 108.362 108.800 -0.011 0.000 2.368 51 G HA2 0.316 4.276 3.960 -0.000 0.000 0.302 51 G HA3 0.316 4.276 3.960 -0.000 0.000 0.302 51 G C -1.136 173.760 174.900 -0.007 0.000 1.329 51 G CA -0.711 44.383 45.100 -0.009 0.000 0.935 51 G HN 0.529 nan 8.290 nan 0.000 0.590 52 R N -0.349 120.148 120.500 -0.005 0.000 2.585 52 R HA 0.356 4.696 4.340 -0.000 0.000 0.275 52 R C -0.316 175.982 176.300 -0.003 0.000 1.018 52 R CA -0.083 56.015 56.100 -0.004 0.000 1.072 52 R CB 0.351 30.650 30.300 -0.002 0.000 0.953 52 R HN 0.349 nan 8.270 nan 0.000 0.419 53 V N 7.497 127.409 119.914 -0.003 0.000 2.318 53 V HA 0.181 4.301 4.120 -0.000 0.000 0.271 53 V C 0.609 176.702 176.094 -0.001 0.000 1.030 53 V CA -0.514 61.785 62.300 -0.002 0.000 0.844 53 V CB 0.930 32.752 31.823 -0.003 0.000 1.015 53 V HN 0.694 nan 8.190 nan 0.000 0.460 54 L N 3.440 124.662 121.223 -0.001 0.000 2.479 54 L HA 0.208 4.548 4.340 -0.000 0.000 0.270 54 L C 1.592 178.462 176.870 -0.000 0.000 1.236 54 L CA -0.245 54.595 54.840 -0.000 0.000 0.823 54 L CB 0.398 42.457 42.059 0.000 0.000 1.098 54 L HN 0.556 nan 8.230 nan 0.000 0.500 55 E N 0.894 121.094 120.200 0.000 0.000 2.515 55 E HA -0.150 4.200 4.350 -0.000 0.000 0.201 55 E C 1.075 177.675 176.600 -0.000 0.000 1.071 55 E CA 0.530 56.930 56.400 0.000 0.000 0.880 55 E CB -0.253 29.448 29.700 0.000 0.000 0.828 55 E HN 0.489 nan 8.360 nan 0.000 0.540 56 N N 0.165 118.865 118.700 -0.000 0.000 2.422 56 N HA -0.041 4.699 4.740 -0.000 0.000 0.181 56 N C 0.929 176.438 175.510 -0.001 0.000 1.080 56 N CA 0.998 54.048 53.050 -0.000 0.000 0.893 56 N CB 0.518 39.005 38.487 -0.000 0.000 0.973 56 N HN 0.146 nan 8.380 nan 0.000 0.456 57 G N -0.028 108.771 108.800 -0.001 0.000 2.134 57 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.209 57 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.209 57 G C -0.702 174.197 174.900 -0.002 0.000 0.993 57 G CA -0.057 45.043 45.100 -0.001 0.000 0.669 57 G HN 0.468 nan 8.290 nan 0.000 0.519 58 Q N 0.199 119.998 119.800 -0.001 0.000 2.333 58 Q HA 0.536 4.876 4.340 -0.000 0.000 0.268 58 Q C 0.141 176.140 176.000 -0.002 0.000 1.007 58 Q CA -0.804 54.998 55.803 -0.002 0.000 0.810 58 Q CB 1.685 30.422 28.738 -0.001 0.000 1.264 58 Q HN 0.404 nan 8.270 nan 0.000 0.452 59 R N 1.195 121.693 120.500 -0.003 0.000 2.389 59 R HA 0.322 4.662 4.340 -0.000 0.000 0.295 59 R C -0.464 175.834 176.300 -0.003 0.000 1.075 59 R CA -0.285 55.812 56.100 -0.003 0.000 1.005 59 R CB 0.648 30.946 30.300 -0.004 0.000 0.987 59 R HN 0.300 nan 8.270 nan 0.000 0.452 60 V N 5.265 125.177 119.914 -0.003 0.000 2.483 60 V HA 0.267 4.387 4.120 -0.000 0.000 0.295 60 V C -1.970 174.122 176.094 -0.003 0.000 1.035 60 V CA -2.390 59.909 62.300 -0.002 0.000 0.896 60 V CB 1.633 33.455 31.823 -0.001 0.000 0.986 60 V HN 0.648 nan 8.190 nan 0.000 0.447 61 P HA 0.143 nan 4.420 nan 0.000 0.267 61 P C -0.699 176.598 177.300 -0.004 0.000 1.200 61 P CA -0.013 63.085 63.100 -0.004 0.000 0.772 61 P CB 0.377 32.075 31.700 -0.003 0.000 0.855 62 L N 3.010 124.230 121.223 -0.005 0.000 2.260 62 L HA 0.172 4.512 4.340 -0.000 0.000 0.289 62 L C 1.491 178.359 176.870 -0.003 0.000 1.057 62 L CA -0.109 54.728 54.840 -0.005 0.000 0.811 62 L CB 0.284 42.337 42.059 -0.010 0.000 1.184 62 L HN 0.473 nan 8.230 nan 0.000 0.429 63 E N 1.657 121.857 120.200 0.001 0.000 2.483 63 E HA -0.134 4.216 4.350 -0.000 0.000 0.205 63 E C -0.149 176.454 176.600 0.004 0.000 1.075 63 E CA 0.569 56.971 56.400 0.003 0.000 0.889 63 E CB 0.072 29.776 29.700 0.007 0.000 0.816 63 E HN 0.367 nan 8.360 nan 0.000 0.567 64 V N 0.663 120.578 119.914 0.002 0.000 2.769 64 V HA 0.301 4.421 4.120 -0.000 0.000 0.312 64 V C -0.250 175.843 176.094 -0.002 0.000 1.061 64 V CA -0.829 61.472 62.300 0.003 0.000 0.931 64 V CB 2.219 34.046 31.823 0.006 0.000 1.010 64 V HN -0.063 nan 8.190 nan 0.000 0.433 65 K N 1.909 122.309 120.400 0.000 0.000 2.375 65 K HA 0.541 4.861 4.320 -0.000 0.000 0.249 65 K C -0.448 176.151 176.600 -0.002 0.000 0.942 65 K CA -0.873 55.412 56.287 -0.003 0.000 0.806 65 K CB 2.433 34.931 32.500 -0.002 0.000 1.227 65 K HN 0.700 nan 8.250 nan 0.000 0.430 66 E N 0.139 120.334 120.200 -0.009 0.000 2.556 66 E HA -0.151 4.199 4.350 -0.000 0.000 0.273 66 E C 0.708 177.309 176.600 0.002 0.000 1.175 66 E CA 1.107 57.502 56.400 -0.009 0.000 1.066 66 E CB -0.019 29.670 29.700 -0.018 0.000 1.036 66 E HN 0.862 nan 8.360 nan 0.000 0.471 67 G N 1.501 110.305 108.800 0.006 0.000 2.341 67 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.292 67 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.292 67 G C -0.675 174.238 174.900 0.021 0.000 1.021 67 G CA 0.649 45.758 45.100 0.015 0.000 0.905 67 G HN 0.433 nan 8.290 nan 0.000 0.508 68 D N -0.806 119.610 120.400 0.026 0.000 2.269 68 D HA 0.435 5.075 4.640 -0.000 0.000 0.244 68 D C 1.023 177.348 176.300 0.042 0.000 0.992 68 D CA -0.815 53.203 54.000 0.029 0.000 0.894 68 D CB 1.016 41.832 40.800 0.027 0.000 1.248 68 D HN 0.125 nan 8.370 nan 0.000 0.468 69 I N 2.127 122.718 120.570 0.035 0.000 2.382 69 I HA -0.004 4.166 4.170 -0.000 0.000 0.297 69 I C 0.802 176.948 176.117 0.048 0.000 1.172 69 I CA -0.431 60.891 61.300 0.037 0.000 1.825 69 I CB -0.721 37.290 38.000 0.018 0.000 1.509 69 I HN 0.080 nan 8.210 nan 0.000 0.842 70 V N 3.517 123.483 119.914 0.087 0.000 3.747 70 V HA 0.266 4.386 4.120 -0.000 0.000 0.299 70 V C 0.379 176.540 176.094 0.112 0.000 1.103 70 V CA -0.343 62.037 62.300 0.134 0.000 1.154 70 V CB 0.637 32.596 31.823 0.227 0.000 1.127 70 V HN 0.289 nan 8.190 nan 0.000 0.482 71 V N 1.894 121.911 119.914 0.171 0.000 3.000 71 V HA 0.755 4.875 4.120 -0.000 0.000 0.300 71 V C -0.906 175.283 176.094 0.158 0.000 1.251 71 V CA -0.286 62.014 62.300 -0.000 0.000 0.972 71 V CB 1.620 33.423 31.823 -0.034 0.000 1.065 71 V HN 1.298 nan 8.190 nan 0.000 0.431 72 F N 1.406 121.321 119.950 -0.058 0.000 2.725 72 F HA 0.836 5.363 4.527 -0.000 0.000 0.311 72 F C -0.182 175.525 175.800 -0.154 0.000 1.121 72 F CA -0.950 57.001 58.000 -0.081 0.000 0.978 72 F CB 0.695 39.664 39.000 -0.053 0.000 1.274 72 F HN 0.733 nan 8.300 nan 0.000 0.440 73 A N 2.872 125.597 122.820 -0.158 0.000 2.524 73 A HA 0.345 4.665 4.320 -0.000 0.000 0.250 73 A C 1.279 178.611 177.584 -0.420 0.000 1.078 73 A CA 0.115 51.848 52.037 -0.506 0.000 0.761 73 A CB 0.325 18.711 19.000 -1.024 0.000 1.012 73 A HN 1.012 nan 8.150 nan 0.000 0.500 74 K N 2.944 123.117 120.400 -0.379 0.000 2.107 74 K HA -0.275 4.045 4.320 -0.000 0.000 0.211 74 K C 0.768 177.368 176.600 0.001 0.000 1.049 74 K CA 2.474 58.675 56.287 -0.144 0.000 0.927 74 K CB -1.120 31.312 32.500 -0.113 0.000 0.714 74 K HN 0.872 nan 8.250 nan 0.000 0.452 75 Y N 0.413 120.757 120.300 0.073 0.000 2.981 75 Y HA 0.458 5.008 4.550 0.000 0.000 0.378 75 Y C 0.323 176.271 175.900 0.079 0.000 1.047 75 Y CA -0.841 57.298 58.100 0.065 0.000 1.698 75 Y CB -0.936 37.548 38.460 0.041 0.000 1.780 75 Y HN 0.193 nan 8.280 nan 0.000 0.452 76 G N -1.536 107.416 108.800 0.254 0.000 2.732 76 G HA2 0.630 4.590 3.960 -0.000 0.000 0.296 76 G HA3 0.630 4.590 3.960 -0.000 0.000 0.296 76 G C -0.497 174.471 174.900 0.114 0.000 1.448 76 G CA -0.136 45.088 45.100 0.205 0.000 0.911 76 G HN 1.006 nan 8.290 nan 0.000 0.528 77 G N -0.946 107.886 108.800 0.052 0.000 2.331 77 G HA2 0.477 4.437 3.960 -0.000 0.000 0.479 77 G HA3 0.477 4.437 3.960 -0.000 0.000 0.479 77 G C -0.698 174.206 174.900 0.007 0.000 1.262 77 G CA 0.067 45.160 45.100 -0.011 0.000 1.029 77 G HN 1.439 nan 8.290 nan 0.000 0.487 78 T N 1.135 115.684 114.554 -0.008 0.000 2.971 78 T HA 0.608 4.958 4.350 -0.000 0.000 0.304 78 T C -0.857 173.851 174.700 0.013 0.000 1.038 78 T CA -0.573 61.531 62.100 0.006 0.000 1.007 78 T CB 1.921 70.789 68.868 0.000 0.000 1.055 78 T HN 0.597 nan 8.240 nan 0.000 0.451 79 E N 2.210 122.424 120.200 0.022 0.000 2.166 79 E HA 0.647 4.997 4.350 -0.000 0.000 0.275 79 E C -1.028 175.588 176.600 0.027 0.000 0.941 79 E CA -0.775 55.642 56.400 0.027 0.000 0.784 79 E CB 1.745 31.461 29.700 0.026 0.000 1.115 79 E HN 0.330 nan 8.360 nan 0.000 0.399 80 I N 1.664 122.258 120.570 0.039 0.000 2.656 80 I HA 0.141 4.311 4.170 -0.000 0.000 0.292 80 I C -0.582 175.564 176.117 0.049 0.000 1.144 80 I CA -0.440 60.885 61.300 0.041 0.000 1.038 80 I CB 2.280 40.309 38.000 0.048 0.000 1.244 80 I HN 0.431 nan 8.210 nan 0.000 0.420 81 E N 6.261 126.478 120.200 0.028 0.000 2.133 81 E HA 0.622 4.972 4.350 -0.000 0.000 0.274 81 E C -1.336 175.290 176.600 0.044 0.000 0.930 81 E CA -0.437 55.971 56.400 0.013 0.000 0.770 81 E CB 1.046 30.738 29.700 -0.013 0.000 1.104 81 E HN 0.520 nan 8.360 nan 0.000 0.403 82 I N 4.570 125.189 120.570 0.083 0.000 2.464 82 I HA 0.192 4.362 4.170 -0.000 0.000 0.277 82 I C -1.087 175.079 176.117 0.081 0.000 1.040 82 I CA -0.761 60.592 61.300 0.087 0.000 1.153 82 I CB 1.190 39.257 38.000 0.112 0.000 1.274 82 I HN 0.582 nan 8.210 nan 0.000 0.469 83 D N 5.385 125.812 120.400 0.047 0.000 3.437 83 D HA -0.141 4.499 4.640 -0.000 0.000 0.243 83 D C 1.092 177.411 176.300 0.033 0.000 1.104 83 D CA 1.649 55.671 54.000 0.037 0.000 1.009 83 D CB -0.902 39.923 40.800 0.042 0.000 0.937 83 D HN 1.075 nan 8.370 nan 0.000 0.417 84 G N -0.208 108.600 108.800 0.013 0.000 2.302 84 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.263 84 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.263 84 G C 0.218 175.102 174.900 -0.026 0.000 0.995 84 G CA 0.896 45.995 45.100 -0.002 0.000 0.622 84 G HN 0.544 nan 8.290 nan 0.000 0.538 85 E N 0.700 120.885 120.200 -0.024 0.000 2.277 85 E HA 0.555 4.905 4.350 -0.000 0.000 0.266 85 E C -0.140 176.342 176.600 -0.196 0.000 0.901 85 E CA -0.371 55.949 56.400 -0.133 0.000 0.782 85 E CB 1.563 31.229 29.700 -0.057 0.000 1.228 85 E HN 0.726 nan 8.360 nan 0.000 0.424 86 E N 1.449 121.398 120.200 -0.419 0.000 2.265 86 E HA 0.473 4.823 4.350 -0.000 0.000 0.262 86 E C -1.037 175.266 176.600 -0.495 0.000 0.889 86 E CA -0.558 55.663 56.400 -0.300 0.000 0.789 86 E CB 1.035 30.644 29.700 -0.151 0.000 1.221 86 E HN 0.313 nan 8.360 nan 0.000 0.414 87 Y N 1.132 121.435 120.300 0.005 0.000 3.012 87 Y HA 0.669 5.219 4.550 -0.000 0.000 0.324 87 Y C 0.223 176.120 175.900 -0.005 0.000 1.342 87 Y CA -0.924 57.178 58.100 0.003 0.000 1.076 87 Y CB 1.247 39.704 38.460 -0.005 0.000 1.372 87 Y HN 0.504 nan 8.280 nan 0.000 0.688 88 V N -1.144 118.878 119.914 0.180 0.000 3.012 88 V HA 0.526 4.646 4.120 -0.000 0.000 0.307 88 V C -1.167 174.923 176.094 -0.007 0.000 1.166 88 V CA -1.148 61.182 62.300 0.049 0.000 0.974 88 V CB 2.018 33.839 31.823 -0.004 0.000 1.040 88 V HN 0.599 nan 8.190 nan 0.000 0.428 89 I N 4.141 124.691 120.570 -0.032 0.000 2.395 89 I HA 0.339 4.509 4.170 -0.000 0.000 0.282 89 I C -0.468 175.595 176.117 -0.092 0.000 1.107 89 I CA -0.198 61.071 61.300 -0.052 0.000 1.210 89 I CB 0.842 38.826 38.000 -0.027 0.000 1.456 89 I HN 0.491 nan 8.210 nan 0.000 0.504 90 L N 3.236 124.365 121.223 -0.156 0.000 2.642 90 L HA 0.460 4.800 4.340 -0.000 0.000 0.229 90 L C 0.529 177.323 176.870 -0.126 0.000 1.179 90 L CA 0.002 54.719 54.840 -0.205 0.000 0.834 90 L CB 0.717 42.532 42.059 -0.406 0.000 1.515 90 L HN 0.323 nan 8.230 nan 0.000 0.512 91 S N -1.599 114.035 115.700 -0.111 0.000 2.536 91 S HA 0.240 4.710 4.470 -0.000 0.000 0.287 91 S C 0.581 175.154 174.600 -0.046 0.000 1.101 91 S CA -0.604 57.560 58.200 -0.060 0.000 0.950 91 S CB 1.772 64.954 63.200 -0.031 0.000 1.056 91 S HN 0.587 nan 8.310 nan 0.000 0.481 92 E N 3.232 123.414 120.200 -0.030 0.000 2.045 92 E HA -0.311 4.039 4.350 -0.000 0.000 0.212 92 E C 1.922 178.522 176.600 0.000 0.000 1.039 92 E CA 2.223 58.614 56.400 -0.015 0.000 0.860 92 E CB -0.226 29.469 29.700 -0.009 0.000 0.776 92 E HN 0.681 nan 8.360 nan 0.000 0.467 93 R N 0.680 121.183 120.500 0.005 0.000 2.179 93 R HA -0.249 4.091 4.340 -0.000 0.000 0.238 93 R C 2.039 178.357 176.300 0.031 0.000 1.119 93 R CA 2.197 58.308 56.100 0.017 0.000 0.915 93 R CB -1.176 29.134 30.300 0.017 0.000 0.870 93 R HN 0.301 nan 8.270 nan 0.000 0.432 94 D N 1.004 121.423 120.400 0.031 0.000 2.149 94 D HA -0.096 4.544 4.640 -0.000 0.000 0.198 94 D C 0.699 177.044 176.300 0.075 0.000 0.990 94 D CA 0.588 54.623 54.000 0.059 0.000 0.839 94 D CB -0.316 40.515 40.800 0.051 0.000 0.948 94 D HN 0.051 nan 8.370 nan 0.000 0.460 95 L N 2.463 123.711 121.223 0.041 0.000 2.745 95 L HA -0.076 4.264 4.340 -0.000 0.000 0.273 95 L C 0.971 177.897 176.870 0.093 0.000 1.156 95 L CA 0.262 55.148 54.840 0.077 0.000 0.982 95 L CB -0.315 41.757 42.059 0.023 0.000 1.295 95 L HN -0.066 nan 8.230 nan 0.000 0.483 96 L N 4.188 125.487 121.223 0.127 0.000 1.868 96 L HA 0.080 4.420 4.340 -0.000 0.000 0.222 96 L C 1.264 178.168 176.870 0.056 0.000 1.108 96 L CA 1.030 55.915 54.840 0.075 0.000 0.822 96 L CB -0.641 41.449 42.059 0.050 0.000 0.891 96 L HN 0.784 nan 8.230 nan 0.000 0.441 97 A N -0.892 121.956 122.820 0.046 0.000 2.263 97 A HA 0.596 4.916 4.320 -0.000 0.000 0.318 97 A C -0.782 176.828 177.584 0.044 0.000 1.111 97 A CA -0.326 51.731 52.037 0.033 0.000 0.901 97 A CB 1.545 20.553 19.000 0.013 0.000 1.280 97 A HN 0.118 nan 8.150 nan 0.000 0.503 98 V N 1.644 121.577 119.914 0.031 0.000 2.467 98 V HA 0.199 4.319 4.120 -0.000 0.000 0.260 98 V C -0.093 176.014 176.094 0.021 0.000 0.963 98 V CA -0.193 62.128 62.300 0.034 0.000 0.856 98 V CB -0.027 31.814 31.823 0.031 0.000 1.087 98 V HN 0.726 nan 8.190 nan 0.000 0.467 99 L N 1.784 123.016 121.223 0.015 0.000 2.477 99 L HA 0.105 4.445 4.340 -0.000 0.000 0.289 99 L C 0.374 177.249 176.870 0.009 0.000 1.279 99 L CA 0.721 55.565 54.840 0.006 0.000 0.825 99 L CB 0.109 42.166 42.059 -0.002 0.000 1.085 99 L HN 0.558 nan 8.230 nan 0.000 0.548 100 Q N 0.000 119.803 119.800 0.005 0.000 2.315 100 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 100 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 100 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 100 Q HN 0.000 nan 8.270 nan 0.000 0.481