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 3ofc_1_W DATA FIRST_RESID 6 DATA SEQUENCE GGSTRNGRDS EAKRLGVKRF GGESVLAGSI IVRQRGTKFH AGANVGCGRD DATA SEQUENCE HTLFAKADGK VKFEVKGPKN RKFISIEAE 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 6 G C 0.000 174.900 174.900 -0.000 0.000 0.946 6 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 7 G N 0.343 109.143 108.800 -0.000 0.000 2.452 7 G HA2 0.028 3.988 3.960 -0.000 0.000 0.275 7 G HA3 0.028 3.988 3.960 -0.000 0.000 0.275 7 G C 0.451 175.351 174.900 -0.000 0.000 1.131 7 G CA 0.176 45.275 45.100 -0.000 0.000 1.031 7 G HN 1.166 nan 8.290 nan 0.000 0.511 8 S N -0.956 114.743 115.700 -0.000 0.000 2.625 8 S HA 0.899 5.369 4.470 -0.000 0.000 0.262 8 S C 0.873 175.473 174.600 -0.001 0.000 1.223 8 S CA 0.955 59.154 58.200 -0.000 0.000 0.993 8 S CB 1.822 65.022 63.200 -0.000 0.000 1.051 8 S HN 2.107 nan 8.310 nan 0.000 0.562 9 T N -0.554 113.999 114.554 -0.001 0.000 2.603 9 T HA 0.016 4.366 4.350 -0.000 0.000 0.132 9 T C -1.620 173.080 174.700 -0.001 0.000 2.682 9 T CA -0.046 62.053 62.100 -0.001 0.000 1.037 9 T CB -1.258 67.609 68.868 -0.001 0.000 2.579 9 T HN 0.966 nan 8.240 nan 0.000 0.244 10 R N 0.549 121.049 120.500 -0.001 0.000 1.556 10 R HA 0.060 4.400 4.340 -0.000 0.000 0.492 10 R C -0.819 175.480 176.300 -0.001 0.000 1.343 10 R CA 1.137 57.236 56.100 -0.001 0.000 1.479 10 R CB -0.808 29.491 30.300 -0.002 0.000 3.646 10 R HN 0.921 nan 8.270 nan 0.000 0.522 11 N N -1.019 117.680 118.700 -0.002 0.000 2.636 11 N HA 0.365 5.105 4.740 -0.000 0.000 0.261 11 N C -0.665 174.843 175.510 -0.002 0.000 1.195 11 N CA 0.258 53.307 53.050 -0.002 0.000 0.902 11 N CB 1.775 40.261 38.487 -0.001 0.000 1.627 11 N HN 0.674 nan 8.380 nan 0.000 0.491 12 G N 0.775 109.573 108.800 -0.003 0.000 2.664 12 G HA2 0.246 4.206 3.960 -0.000 0.000 0.242 12 G HA3 0.246 4.206 3.960 -0.000 0.000 0.242 12 G C 0.101 174.999 174.900 -0.003 0.000 1.225 12 G CA -0.173 44.925 45.100 -0.004 0.000 0.849 12 G HN 0.685 nan 8.290 nan 0.000 0.581 13 R N 0.747 121.244 120.500 -0.004 0.000 2.536 13 R HA 0.339 4.679 4.340 -0.000 0.000 0.279 13 R C 0.752 177.050 176.300 -0.004 0.000 1.001 13 R CA 0.139 56.236 56.100 -0.004 0.000 1.027 13 R CB 0.561 30.858 30.300 -0.005 0.000 1.096 13 R HN 0.704 nan 8.270 nan 0.000 0.502 14 D N 0.820 121.218 120.400 -0.003 0.000 4.092 14 D HA -0.430 4.210 4.640 -0.000 0.000 0.241 14 D C 0.296 176.594 176.300 -0.003 0.000 0.686 14 D CA 3.380 57.378 54.000 -0.003 0.000 0.904 14 D CB -0.663 40.135 40.800 -0.003 0.000 0.399 14 D HN 0.676 nan 8.370 nan 0.000 0.335 15 S N -2.474 113.223 115.700 -0.005 0.000 1.479 15 S HA -0.268 4.202 4.470 -0.000 0.000 0.247 15 S C 0.555 175.153 174.600 -0.004 0.000 0.765 15 S CA 2.027 60.223 58.200 -0.006 0.000 1.208 15 S CB -1.037 62.160 63.200 -0.005 0.000 1.401 15 S HN 0.596 nan 8.310 nan 0.000 0.505 16 E N -0.567 119.632 120.200 -0.002 0.000 3.092 16 E HA -0.258 4.092 4.350 -0.000 0.000 0.398 16 E C 0.493 177.094 176.600 0.002 0.000 1.486 16 E CA 2.311 58.711 56.400 0.000 0.000 1.183 16 E CB -1.896 27.803 29.700 -0.002 0.000 1.571 16 E HN 2.397 nan 8.360 nan 0.000 0.502 17 A N 1.696 124.517 122.820 0.001 0.000 2.435 17 A HA 0.165 4.485 4.320 -0.000 0.000 0.686 17 A C 0.099 177.688 177.584 0.009 0.000 0.138 17 A CA 2.858 54.897 52.037 0.004 0.000 0.025 17 A CB -0.831 18.171 19.000 0.004 0.000 3.974 17 A HN 1.683 nan 8.150 nan 0.000 0.548 18 K N -0.496 119.913 120.400 0.015 0.000 10.596 18 K HA 0.183 4.503 4.320 -0.000 0.000 1.174 18 K C -0.212 176.409 176.600 0.036 0.000 1.276 18 K CA 0.872 57.174 56.287 0.025 0.000 0.706 18 K CB -0.397 32.116 32.500 0.021 0.000 1.287 18 K HN 2.105 nan 8.250 nan 0.000 0.460 19 R N 3.970 124.509 120.500 0.066 0.000 2.614 19 R HA 0.028 4.368 4.340 -0.000 0.000 0.335 19 R C 0.406 176.733 176.300 0.045 0.000 0.859 19 R CA 0.763 56.923 56.100 0.100 0.000 1.123 19 R CB -0.278 30.132 30.300 0.182 0.000 0.887 19 R HN 0.517 nan 8.270 nan 0.000 0.407 20 L N 2.204 123.431 121.223 0.007 0.000 2.357 20 L HA 0.223 4.563 4.340 -0.000 0.000 0.211 20 L C 1.508 178.297 176.870 -0.136 0.000 1.075 20 L CA 0.755 55.571 54.840 -0.039 0.000 0.830 20 L CB -0.117 41.921 42.059 -0.035 0.000 0.996 20 L HN 0.878 nan 8.230 nan 0.000 0.467 21 G N -0.822 107.866 108.800 -0.188 0.000 2.583 21 G HA2 0.541 4.501 3.960 -0.000 0.000 0.280 21 G HA3 0.541 4.501 3.960 -0.000 0.000 0.280 21 G C -1.239 173.547 174.900 -0.190 0.000 1.376 21 G CA -0.080 44.742 45.100 -0.464 0.000 1.043 21 G HN -0.093 nan 8.290 nan 0.000 0.538 22 V N -1.374 118.479 119.914 -0.101 0.000 3.045 22 V HA 0.464 4.584 4.120 -0.000 0.000 0.261 22 V C -0.307 176.073 176.094 0.475 0.000 1.836 22 V CA 0.384 62.872 62.300 0.312 0.000 0.950 22 V CB 1.315 33.254 31.823 0.193 0.000 1.363 22 V HN 1.906 nan 8.190 nan 0.000 0.454 23 K N 2.562 123.183 120.400 0.367 0.000 2.402 23 K HA -0.245 4.075 4.320 -0.000 0.000 0.294 23 K C -0.058 176.737 176.600 0.325 0.000 1.526 23 K CA 1.380 57.839 56.287 0.287 0.000 0.866 23 K CB -0.746 31.849 32.500 0.159 0.000 0.934 23 K HN 2.095 nan 8.250 nan 0.000 0.920 24 R N 0.376 121.000 120.500 0.207 0.000 2.740 24 R HA 0.385 4.725 4.340 -0.000 0.000 0.263 24 R C -0.840 175.612 176.300 0.254 0.000 0.997 24 R CA 0.949 57.153 56.100 0.173 0.000 1.108 24 R CB -0.025 30.323 30.300 0.079 0.000 0.969 24 R HN 0.676 nan 8.270 nan 0.000 0.431 25 F N 0.929 120.914 119.950 0.058 0.000 2.648 25 F HA 0.271 4.798 4.527 -0.000 0.000 0.312 25 F C 0.843 176.670 175.800 0.045 0.000 1.028 25 F CA -0.112 57.920 58.000 0.054 0.000 1.035 25 F CB 1.082 40.126 39.000 0.073 0.000 1.278 25 F HN 0.692 nan 8.300 nan 0.000 0.508 26 G N 2.750 111.742 108.800 0.320 0.000 2.601 26 G HA2 0.130 4.090 3.960 -0.000 0.000 0.214 26 G HA3 0.130 4.090 3.960 -0.000 0.000 0.214 26 G C 0.998 176.016 174.900 0.197 0.000 1.132 26 G CA 0.330 45.553 45.100 0.205 0.000 0.761 26 G HN 1.573 nan 8.290 nan 0.000 0.550 27 G N 0.401 109.344 108.800 0.238 0.000 2.721 27 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.342 27 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.342 27 G C 0.289 175.240 174.900 0.085 0.000 0.146 27 G CA 0.658 45.821 45.100 0.106 0.000 1.204 27 G HN 0.612 nan 8.290 nan 0.000 0.499 28 E N 1.846 122.091 120.200 0.075 0.000 2.397 28 E HA 0.340 4.690 4.350 -0.000 0.000 0.254 28 E C 1.878 178.514 176.600 0.060 0.000 1.231 28 E CA 0.221 56.660 56.400 0.066 0.000 0.954 28 E CB 0.325 30.061 29.700 0.060 0.000 1.024 28 E HN 0.244 nan 8.360 nan 0.000 0.481 29 S N -0.309 115.425 115.700 0.055 0.000 2.468 29 S HA -0.242 4.228 4.470 -0.000 0.000 0.261 29 S C 0.984 175.632 174.600 0.081 0.000 1.127 29 S CA 1.688 59.923 58.200 0.058 0.000 1.092 29 S CB -0.308 62.922 63.200 0.051 0.000 0.945 29 S HN 0.540 nan 8.310 nan 0.000 0.463 30 V N 0.828 120.800 119.914 0.097 0.000 5.434 30 V HA 0.275 4.395 4.120 -0.000 0.000 0.777 30 V C -0.859 175.334 176.094 0.164 0.000 2.226 30 V CA -0.444 61.960 62.300 0.175 0.000 3.896 30 V CB -0.303 31.635 31.823 0.193 0.000 0.558 30 V HN 0.258 nan 8.190 nan 0.000 0.620 31 L N 1.645 122.932 121.223 0.106 0.000 2.436 31 L HA 0.544 4.884 4.340 -0.000 0.000 0.265 31 L C 1.547 178.471 176.870 0.091 0.000 1.168 31 L CA 0.458 55.335 54.840 0.062 0.000 0.815 31 L CB 1.003 43.071 42.059 0.015 0.000 1.109 31 L HN 0.456 nan 8.230 nan 0.000 0.462 32 A N 1.925 124.774 122.820 0.048 0.000 2.478 32 A HA 0.168 4.488 4.320 -0.000 0.000 0.239 32 A C 1.208 178.812 177.584 0.033 0.000 1.480 32 A CA 0.137 52.210 52.037 0.061 0.000 1.308 32 A CB -1.399 17.607 19.000 0.009 0.000 0.899 32 A HN 0.907 nan 8.150 nan 0.000 0.600 33 G N 0.462 109.272 108.800 0.016 0.000 2.513 33 G HA2 0.352 4.312 3.960 -0.000 0.000 0.290 33 G HA3 0.352 4.312 3.960 -0.000 0.000 0.290 33 G C 0.286 175.168 174.900 -0.030 0.000 0.708 33 G CA 1.022 46.099 45.100 -0.039 0.000 2.012 33 G HN 1.645 nan 8.290 nan 0.000 0.493 34 S N 0.768 116.464 115.700 -0.006 0.000 2.738 34 S HA -0.171 4.299 4.470 -0.000 0.000 0.857 34 S C -0.046 174.564 174.600 0.017 0.000 0.820 34 S CA -0.016 58.195 58.200 0.018 0.000 1.544 34 S CB -1.161 62.048 63.200 0.015 0.000 1.111 34 S HN 1.110 nan 8.310 nan 0.000 0.235 35 I N 5.972 126.553 120.570 0.018 0.000 3.994 35 I HA 0.364 4.534 4.170 -0.000 0.000 0.323 35 I C 0.223 176.347 176.117 0.012 0.000 1.501 35 I CA -0.446 60.862 61.300 0.014 0.000 1.112 35 I CB 0.127 38.130 38.000 0.005 0.000 1.254 35 I HN 0.725 nan 8.210 nan 0.000 0.495 36 I N 2.568 123.146 120.570 0.013 0.000 2.856 36 I HA -0.030 4.140 4.170 -0.000 0.000 0.312 36 I C 0.769 176.889 176.117 0.006 0.000 1.186 36 I CA 0.070 61.375 61.300 0.007 0.000 2.036 36 I CB -0.462 37.541 38.000 0.005 0.000 1.589 36 I HN -0.024 nan 8.210 nan 0.000 0.968 37 V N 6.239 126.165 119.914 0.021 0.000 3.996 37 V HA -0.067 4.053 4.120 -0.000 0.000 0.296 37 V C 1.242 177.370 176.094 0.058 0.000 1.074 37 V CA -0.193 62.138 62.300 0.052 0.000 1.132 37 V CB -0.021 31.815 31.823 0.022 0.000 1.161 37 V HN 0.820 nan 8.190 nan 0.000 0.475 38 R N 0.142 120.721 120.500 0.132 0.000 3.184 38 R HA -0.184 4.156 4.340 -0.000 0.000 0.257 38 R C 0.136 176.445 176.300 0.014 0.000 0.999 38 R CA 1.080 57.242 56.100 0.103 0.000 0.670 38 R CB -1.921 28.401 30.300 0.037 0.000 1.197 38 R HN 0.984 nan 8.270 nan 0.000 0.419 39 Q N -0.231 119.525 119.800 -0.073 0.000 1.574 39 Q HA 0.064 4.404 4.340 -0.000 0.000 0.144 39 Q C -0.040 175.618 176.000 -0.569 0.000 0.487 39 Q CA -0.325 55.329 55.803 -0.249 0.000 0.812 39 Q CB 0.436 29.081 28.738 -0.155 0.000 0.864 39 Q HN 0.254 nan 8.270 nan 0.000 0.188 40 R N 0.684 120.751 120.500 -0.722 0.000 3.538 40 R HA -0.253 4.087 4.340 -0.000 0.000 0.252 40 R C 0.170 175.882 176.300 -0.980 0.000 1.050 40 R CA 1.262 56.906 56.100 -0.760 0.000 0.699 40 R CB -1.357 28.324 30.300 -1.030 0.000 1.066 40 R HN 0.653 nan 8.270 nan 0.000 0.477 41 G N -2.935 105.308 108.800 -0.929 0.000 3.584 41 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.152 41 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.152 41 G C 0.809 175.399 174.900 -0.518 0.000 1.298 41 G CA 0.393 44.930 45.100 -0.939 0.000 0.935 41 G HN 0.191 nan 8.290 nan 0.000 0.516 42 T N 1.597 115.992 114.554 -0.264 0.000 2.701 42 T HA -0.068 4.282 4.350 -0.000 0.000 0.265 42 T C 0.663 175.307 174.700 -0.095 0.000 1.032 42 T CA 1.557 63.588 62.100 -0.115 0.000 1.158 42 T CB -0.187 68.642 68.868 -0.065 0.000 0.854 42 T HN 0.114 nan 8.240 nan 0.000 0.463 43 K N -0.237 120.055 120.400 -0.180 0.000 2.426 43 K HA 0.501 4.821 4.320 -0.000 0.000 0.251 43 K C -1.447 174.966 176.600 -0.312 0.000 0.941 43 K CA -0.566 55.636 56.287 -0.142 0.000 0.808 43 K CB 1.958 34.417 32.500 -0.068 0.000 1.265 43 K HN 0.049 nan 8.250 nan 0.000 0.432 44 F N 2.312 122.076 119.950 -0.310 0.000 2.458 44 F HA 0.189 4.716 4.527 -0.000 0.000 0.336 44 F C 0.767 176.452 175.800 -0.192 0.000 1.114 44 F CA -0.695 57.038 58.000 -0.444 0.000 0.987 44 F CB 0.908 39.144 39.000 -1.274 0.000 1.130 44 F HN 0.424 nan 8.300 nan 0.000 0.458 45 H N 2.206 121.335 119.070 0.099 0.000 3.214 45 H HA 0.284 4.840 4.556 -0.000 0.000 0.291 45 H C -0.160 175.328 175.328 0.267 0.000 0.926 45 H CA 0.112 56.230 56.048 0.116 0.000 1.409 45 H CB -0.590 29.225 29.762 0.089 0.000 1.406 45 H HN 0.728 nan 8.280 nan 0.000 0.561 46 A N 4.482 127.431 122.820 0.214 0.000 3.708 46 A HA 0.693 5.013 4.320 -0.000 0.000 0.178 46 A C 1.325 178.927 177.584 0.030 0.000 1.050 46 A CA -0.163 51.975 52.037 0.170 0.000 1.245 46 A CB -0.300 18.807 19.000 0.179 0.000 1.600 46 A HN 0.797 nan 8.150 nan 0.000 0.697 47 G N -1.053 107.737 108.800 -0.017 0.000 2.335 47 G HA2 0.366 4.326 3.960 -0.000 0.000 0.285 47 G HA3 0.366 4.326 3.960 -0.000 0.000 0.285 47 G C 1.022 175.899 174.900 -0.038 0.000 1.448 47 G CA 0.510 45.588 45.100 -0.037 0.000 1.070 47 G HN 1.625 nan 8.290 nan 0.000 0.564 48 A N -0.020 122.777 122.820 -0.038 0.000 2.121 48 A HA 0.090 4.410 4.320 -0.000 0.000 0.204 48 A C 0.946 178.484 177.584 -0.077 0.000 1.365 48 A CA 0.795 52.805 52.037 -0.045 0.000 1.070 48 A CB -1.214 17.770 19.000 -0.027 0.000 0.756 48 A HN 0.696 nan 8.150 nan 0.000 0.521 49 N N -0.875 117.765 118.700 -0.100 0.000 2.249 49 N HA 0.543 5.282 4.740 -0.000 0.000 0.296 49 N C -0.623 174.767 175.510 -0.200 0.000 1.051 49 N CA -0.138 52.799 53.050 -0.187 0.000 0.815 49 N CB 2.061 40.455 38.487 -0.155 0.000 1.487 49 N HN -0.081 nan 8.380 nan 0.000 0.475 50 V N 1.610 121.286 119.914 -0.397 0.000 6.343 50 V HA 0.359 4.479 4.120 -0.000 0.000 0.061 50 V C 1.642 177.439 176.094 -0.495 0.000 0.815 50 V CA 0.244 62.390 62.300 -0.256 0.000 1.064 50 V CB -1.020 30.745 31.823 -0.097 0.000 1.936 50 V HN 0.800 nan 8.190 nan 0.000 0.577 51 G N 0.143 108.727 108.800 -0.360 0.000 3.469 51 G HA2 -0.479 3.481 3.960 -0.000 0.000 0.225 51 G HA3 -0.479 3.481 3.960 -0.000 0.000 0.225 51 G C 1.314 176.312 174.900 0.164 0.000 1.403 51 G CA 1.560 46.711 45.100 0.085 0.000 1.265 51 G HN 2.249 nan 8.290 nan 0.000 0.625 52 C N 2.007 121.363 119.300 0.094 0.000 2.865 52 C HA 0.161 4.621 4.460 -0.000 0.000 0.254 52 C C 1.628 176.663 174.990 0.075 0.000 1.239 52 C CA 0.320 59.349 59.018 0.019 0.000 2.512 52 C CB -2.088 25.453 27.740 -0.332 0.000 1.556 52 C HN 2.310 nan 8.230 nan 0.000 0.433 53 G N 4.032 112.929 108.800 0.162 0.000 2.825 53 G HA2 0.269 4.229 3.960 -0.000 0.000 0.241 53 G HA3 0.269 4.229 3.960 -0.000 0.000 0.241 53 G C 0.697 175.565 174.900 -0.054 0.000 1.239 53 G CA 0.079 45.199 45.100 0.033 0.000 0.859 53 G HN 1.341 nan 8.290 nan 0.000 0.598 54 R N -0.422 120.021 120.500 -0.094 0.000 2.200 54 R HA -0.083 4.257 4.340 -0.000 0.000 0.234 54 R C 1.046 177.175 176.300 -0.284 0.000 1.127 54 R CA 1.763 57.768 56.100 -0.159 0.000 0.989 54 R CB -0.191 30.038 30.300 -0.118 0.000 0.869 54 R HN 0.486 nan 8.270 nan 0.000 0.459 55 D N 0.192 120.465 120.400 -0.213 0.000 2.706 55 D HA -0.017 4.623 4.640 -0.000 0.000 0.236 55 D C -0.457 175.756 176.300 -0.145 0.000 1.231 55 D CA -0.601 53.261 54.000 -0.230 0.000 0.828 55 D CB -0.533 40.195 40.800 -0.119 0.000 1.015 55 D HN 0.289 nan 8.370 nan 0.000 0.484 56 H N -1.452 117.579 119.070 -0.064 0.000 2.776 56 H HA -0.162 4.394 4.556 -0.000 0.000 0.300 56 H C -0.503 174.786 175.328 -0.064 0.000 1.161 56 H CA 1.091 57.085 56.048 -0.090 0.000 1.147 56 H CB -2.503 27.197 29.762 -0.103 0.000 1.366 56 H HN 0.231 nan 8.280 nan 0.000 0.397 57 T N 2.295 116.890 114.554 0.068 0.000 2.767 57 T HA 0.379 4.729 4.350 -0.000 0.000 0.284 57 T C 0.639 175.423 174.700 0.140 0.000 0.973 57 T CA -0.802 61.341 62.100 0.073 0.000 0.996 57 T CB 1.066 69.959 68.868 0.041 0.000 0.927 57 T HN 0.005 nan 8.240 nan 0.000 0.456 58 L N 5.781 127.060 121.223 0.093 0.000 2.331 58 L HA 0.561 4.901 4.340 -0.000 0.000 0.278 58 L C -0.186 176.774 176.870 0.149 0.000 1.106 58 L CA -0.359 54.526 54.840 0.075 0.000 0.824 58 L CB -0.421 41.631 42.059 -0.013 0.000 1.142 58 L HN 0.629 nan 8.230 nan 0.000 0.443 59 F N 0.914 120.848 119.950 -0.027 0.000 2.601 59 F HA 0.849 5.376 4.527 -0.000 0.000 0.309 59 F C -0.029 175.761 175.800 -0.017 0.000 1.089 59 F CA -1.638 56.345 58.000 -0.028 0.000 0.940 59 F CB 1.094 40.078 39.000 -0.026 0.000 1.273 59 F HN 0.521 nan 8.300 nan 0.000 0.450 60 A N 3.897 126.757 122.820 0.067 0.000 2.537 60 A HA 0.177 4.497 4.320 -0.000 0.000 0.260 60 A C 1.121 178.671 177.584 -0.056 0.000 1.082 60 A CA -0.253 51.770 52.037 -0.024 0.000 0.765 60 A CB 0.158 19.187 19.000 0.048 0.000 1.019 60 A HN 0.858 nan 8.150 nan 0.000 0.507 61 K N 1.007 121.284 120.400 -0.204 0.000 2.243 61 K HA 0.219 4.539 4.320 -0.000 0.000 0.201 61 K C 0.369 176.958 176.600 -0.019 0.000 1.051 61 K CA 1.308 57.497 56.287 -0.163 0.000 0.970 61 K CB 0.118 32.485 32.500 -0.223 0.000 0.755 61 K HN 0.928 nan 8.250 nan 0.000 0.465 62 A N 2.238 125.048 122.820 -0.015 0.000 2.555 62 A HA 0.265 4.585 4.320 -0.000 0.000 0.297 62 A C -1.651 175.943 177.584 0.017 0.000 1.060 62 A CA -1.083 50.962 52.037 0.014 0.000 0.710 62 A CB 0.774 19.779 19.000 0.008 0.000 1.282 62 A HN 0.217 nan 8.150 nan 0.000 0.399 63 D N 1.142 121.561 120.400 0.032 0.000 2.506 63 D HA 0.443 5.083 4.640 -0.000 0.000 0.234 63 D C 0.672 176.993 176.300 0.034 0.000 1.143 63 D CA 1.102 55.124 54.000 0.038 0.000 0.871 63 D CB 0.704 41.529 40.800 0.043 0.000 1.190 63 D HN 1.350 nan 8.370 nan 0.000 0.459 64 G N 0.234 109.061 108.800 0.045 0.000 2.356 64 G HA2 0.307 4.267 3.960 -0.000 0.000 0.281 64 G HA3 0.307 4.267 3.960 -0.000 0.000 0.281 64 G C -1.386 173.556 174.900 0.070 0.000 1.246 64 G CA -1.074 44.053 45.100 0.046 0.000 0.889 64 G HN 0.479 nan 8.290 nan 0.000 0.486 65 K N -0.071 120.371 120.400 0.071 0.000 2.130 65 K HA 0.632 4.952 4.320 -0.000 0.000 0.268 65 K C -0.023 176.639 176.600 0.104 0.000 0.983 65 K CA -0.592 55.757 56.287 0.104 0.000 0.893 65 K CB 2.348 34.903 32.500 0.090 0.000 1.066 65 K HN 0.274 nan 8.250 nan 0.000 0.450 66 V N 2.990 122.997 119.914 0.154 0.000 2.924 66 V HA -0.015 4.105 4.120 -0.000 0.000 0.305 66 V C 0.999 177.188 176.094 0.158 0.000 1.073 66 V CA 0.349 62.729 62.300 0.132 0.000 1.098 66 V CB 1.328 33.264 31.823 0.187 0.000 1.000 66 V HN 0.781 nan 8.190 nan 0.000 0.484 67 K N 2.219 122.678 120.400 0.099 0.000 2.386 67 K HA 0.419 4.739 4.320 -0.000 0.000 0.237 67 K C -0.578 176.196 176.600 0.291 0.000 1.122 67 K CA -0.084 56.282 56.287 0.133 0.000 0.838 67 K CB 0.030 32.558 32.500 0.046 0.000 1.364 67 K HN 0.374 nan 8.250 nan 0.000 0.440 68 F N 0.867 120.861 119.950 0.073 0.000 2.155 68 F HA -0.186 4.341 4.527 -0.000 0.000 0.483 68 F C 0.024 175.872 175.800 0.080 0.000 1.244 68 F CA 0.524 58.572 58.000 0.081 0.000 1.560 68 F CB -0.844 38.195 39.000 0.066 0.000 2.469 68 F HN 0.307 nan 8.300 nan 0.000 0.732 69 E N 0.284 120.622 120.200 0.231 0.000 2.504 69 E HA 0.883 5.233 4.350 -0.000 0.000 0.235 69 E C -1.182 175.539 176.600 0.201 0.000 0.827 69 E CA -1.267 55.235 56.400 0.170 0.000 0.903 69 E CB 2.645 32.400 29.700 0.091 0.000 1.622 69 E HN 0.310 nan 8.360 nan 0.000 0.392 70 V N 1.771 121.777 119.914 0.154 0.000 2.770 70 V HA 0.272 4.392 4.120 -0.000 0.000 0.280 70 V C -1.451 174.709 176.094 0.111 0.000 1.189 70 V CA -0.521 61.887 62.300 0.179 0.000 0.932 70 V CB 1.075 32.977 31.823 0.131 0.000 1.065 70 V HN 0.451 nan 8.190 nan 0.000 0.462 71 K N 3.865 124.349 120.400 0.140 0.000 2.918 71 K HA 0.729 5.049 4.320 -0.000 0.000 0.318 71 K C 1.344 177.953 176.600 0.017 0.000 0.995 71 K CA 0.423 56.704 56.287 -0.011 0.000 1.187 71 K CB 0.393 32.751 32.500 -0.237 0.000 1.413 71 K HN 0.679 nan 8.250 nan 0.000 0.556 72 G N 0.613 109.398 108.800 -0.024 0.000 3.126 72 G HA2 0.071 4.031 3.960 -0.000 0.000 0.224 72 G HA3 0.071 4.031 3.960 -0.000 0.000 0.224 72 G C -1.504 173.387 174.900 -0.015 0.000 1.142 72 G CA -0.148 44.940 45.100 -0.020 0.000 0.759 72 G HN 0.396 nan 8.290 nan 0.000 0.550 73 P HA 0.123 nan 4.420 nan 0.000 0.261 73 P C -0.190 177.100 177.300 -0.016 0.000 1.650 73 P CA 0.096 63.181 63.100 -0.024 0.000 0.846 73 P CB -0.450 31.218 31.700 -0.052 0.000 1.758 74 K N 1.605 122.002 120.400 -0.004 0.000 6.739 74 K HA -0.242 4.078 4.320 -0.000 0.000 0.734 74 K C 0.624 177.233 176.600 0.015 0.000 2.222 74 K CA 0.360 56.650 56.287 0.005 0.000 1.670 74 K CB -0.695 31.806 32.500 0.002 0.000 1.867 74 K HN 0.275 nan 8.250 nan 0.000 0.308 75 N N 1.753 120.471 118.700 0.029 0.000 1.150 75 N HA -0.328 4.412 4.740 -0.000 0.000 0.130 75 N C -0.577 174.972 175.510 0.064 0.000 0.650 75 N CA 2.577 55.657 53.050 0.049 0.000 0.910 75 N CB -0.344 38.168 38.487 0.042 0.000 1.255 75 N HN 0.950 nan 8.380 nan 0.000 0.537 76 R N -0.622 119.904 120.500 0.044 0.000 1.046 76 R HA -0.203 4.137 4.340 -0.000 0.000 0.427 76 R C 0.298 176.631 176.300 0.055 0.000 1.360 76 R CA 1.187 57.280 56.100 -0.012 0.000 1.198 76 R CB -0.219 29.971 30.300 -0.184 0.000 3.457 76 R HN 0.658 nan 8.270 nan 0.000 0.507 77 K N 2.451 122.860 120.400 0.014 0.000 2.057 77 K HA 0.332 4.652 4.320 -0.000 0.000 0.209 77 K C -0.398 176.322 176.600 0.200 0.000 1.028 77 K CA 1.715 58.069 56.287 0.111 0.000 0.950 77 K CB 0.056 32.626 32.500 0.117 0.000 0.784 77 K HN 0.431 nan 8.250 nan 0.000 0.448 78 F N -0.639 119.394 119.950 0.138 0.000 2.132 78 F HA -0.151 4.376 4.527 -0.000 0.000 0.497 78 F C -0.607 175.149 175.800 -0.073 0.000 1.263 78 F CA -0.143 57.877 58.000 0.034 0.000 1.599 78 F CB -1.063 37.929 39.000 -0.014 0.000 2.555 78 F HN -0.035 nan 8.300 nan 0.000 0.725 79 I N 3.337 123.913 120.570 0.009 0.000 2.436 79 I HA 0.586 4.756 4.170 -0.000 0.000 0.289 79 I C 0.007 176.064 176.117 -0.100 0.000 1.010 79 I CA -0.266 60.885 61.300 -0.247 0.000 1.098 79 I CB 1.939 39.632 38.000 -0.512 0.000 1.266 79 I HN 0.563 nan 8.210 nan 0.000 0.434 80 S N 6.028 121.677 115.700 -0.085 0.000 2.801 80 S HA 0.700 5.170 4.470 -0.000 0.000 0.312 80 S C -0.489 174.084 174.600 -0.045 0.000 1.112 80 S CA -0.824 57.350 58.200 -0.042 0.000 0.943 80 S CB 2.120 65.307 63.200 -0.021 0.000 1.269 80 S HN 0.398 nan 8.310 nan 0.000 0.558 81 I N 1.131 121.685 120.570 -0.027 0.000 2.500 81 I HA 0.296 4.466 4.170 -0.000 0.000 0.286 81 I C -0.526 175.593 176.117 0.004 0.000 1.063 81 I CA -0.235 61.060 61.300 -0.009 0.000 1.062 81 I CB 1.850 39.840 38.000 -0.017 0.000 1.223 81 I HN 0.627 nan 8.210 nan 0.000 0.435 82 E N 3.736 123.949 120.200 0.021 0.000 2.314 82 E HA 0.622 4.972 4.350 -0.000 0.000 0.262 82 E C -0.125 176.489 176.600 0.024 0.000 1.093 82 E CA -0.602 55.811 56.400 0.022 0.000 0.908 82 E CB 1.482 31.201 29.700 0.031 0.000 1.091 82 E HN 0.643 nan 8.360 nan 0.000 0.425 83 A N 1.385 124.216 122.820 0.019 0.000 2.257 83 A HA 0.396 4.716 4.320 -0.000 0.000 0.289 83 A C -0.113 177.486 177.584 0.024 0.000 1.095 83 A CA -0.303 51.746 52.037 0.020 0.000 0.836 83 A CB 0.541 19.549 19.000 0.014 0.000 1.111 83 A HN 0.717 nan 8.150 nan 0.000 0.497 84 E N 0.000 120.215 120.200 0.024 0.000 2.725 84 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 84 E CA 0.000 56.414 56.400 0.024 0.000 0.976 84 E CB 0.000 29.719 29.700 0.032 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440