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 1nlq_1_E DATA FIRST_RESID 4 DATA SEQUENCE ESFYGVTLTA ESDSVTWDVX XXXARGQKLV IKQILLGAEA KENEFNVVEV DATA SEQUENCE NTPKDSVQIP IAVLKAGETR AVNPDVEFYE SKVTFKLIKG SGPVYIHGHN DATA SEQUENCE IK 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.692 176.600 0.154 0.000 1.382 4 E CA 0.000 56.485 56.400 0.141 0.000 0.976 4 E CB 0.000 29.775 29.700 0.125 0.000 0.812 5 S N 0.780 116.601 115.700 0.203 0.000 2.543 5 S HA 0.474 4.944 4.470 0.001 0.000 0.274 5 S C -1.582 173.201 174.600 0.306 0.000 1.149 5 S CA -0.876 57.462 58.200 0.229 0.000 0.866 5 S CB 0.944 64.272 63.200 0.213 0.000 1.111 5 S HN 0.553 nan 8.310 nan 0.000 0.457 6 F N 4.306 124.352 119.950 0.159 0.000 2.518 6 F HA 0.493 5.021 4.527 0.001 0.000 0.359 6 F C -0.786 175.149 175.800 0.225 0.000 1.118 6 F CA 0.142 58.248 58.000 0.177 0.000 1.287 6 F CB 0.400 39.458 39.000 0.098 0.000 1.132 6 F HN 0.663 nan 8.300 nan 0.000 0.587 7 Y N 4.548 124.389 120.300 -0.765 0.000 2.328 7 Y HA 0.608 5.159 4.550 0.001 0.000 0.336 7 Y C -0.382 174.953 175.900 -0.941 0.000 0.960 7 Y CA -1.100 56.637 58.100 -0.604 0.000 1.134 7 Y CB 1.466 39.694 38.460 -0.388 0.000 1.166 7 Y HN 0.740 nan 8.280 nan 0.000 0.464 8 G N 5.486 113.717 108.800 -0.949 0.000 2.704 8 G HA2 0.531 4.492 3.960 0.001 0.000 0.280 8 G HA3 0.531 4.492 3.960 0.001 0.000 0.280 8 G C -1.979 172.643 174.900 -0.464 0.000 1.499 8 G CA -0.527 44.243 45.100 -0.551 0.000 1.146 8 G HN 0.950 nan 8.290 nan 0.000 0.558 9 V N -0.386 119.236 119.914 -0.487 0.000 2.823 9 V HA 0.926 5.047 4.120 0.001 0.000 0.312 9 V C -0.278 175.741 176.094 -0.125 0.000 1.072 9 V CA -0.895 61.226 62.300 -0.298 0.000 0.937 9 V CB 1.793 33.412 31.823 -0.339 0.000 1.013 9 V HN 0.522 nan 8.190 nan 0.000 0.430 10 T N 5.121 119.662 114.554 -0.022 0.000 2.823 10 T HA 0.735 5.085 4.350 0.001 0.000 0.279 10 T C -0.483 174.207 174.700 -0.016 0.000 0.998 10 T CA -0.332 61.794 62.100 0.044 0.000 0.994 10 T CB 1.204 70.167 68.868 0.159 0.000 0.960 10 T HN 0.672 nan 8.240 nan 0.000 0.448 11 L N 3.332 124.515 121.223 -0.065 0.000 2.346 11 L HA 0.756 5.097 4.340 0.001 0.000 0.276 11 L C 0.499 177.329 176.870 -0.067 0.000 1.006 11 L CA -0.796 54.015 54.840 -0.049 0.000 0.817 11 L CB 2.088 44.122 42.059 -0.043 0.000 1.272 11 L HN 0.811 nan 8.230 nan 0.000 0.421 12 T N -1.755 112.778 114.554 -0.034 0.000 2.778 12 T HA 0.552 4.902 4.350 0.001 0.000 0.293 12 T C 0.704 175.394 174.700 -0.017 0.000 1.144 12 T CA -0.038 62.041 62.100 -0.034 0.000 1.010 12 T CB 1.724 70.580 68.868 -0.020 0.000 1.325 12 T HN 0.469 nan 8.240 nan 0.000 0.515 13 A N 0.245 123.056 122.820 -0.014 0.000 1.933 13 A HA 0.004 4.325 4.320 0.001 0.000 0.218 13 A C 1.939 179.523 177.584 -0.000 0.000 1.175 13 A CA 1.792 53.825 52.037 -0.005 0.000 0.628 13 A CB -1.126 17.871 19.000 -0.004 0.000 0.814 13 A HN 0.884 nan 8.150 nan 0.000 0.444 14 E N -0.507 119.693 120.200 0.000 0.000 2.274 14 E HA 0.028 4.379 4.350 0.001 0.000 0.194 14 E C 0.591 177.195 176.600 0.007 0.000 0.996 14 E CA 1.001 57.404 56.400 0.004 0.000 0.840 14 E CB 0.091 29.794 29.700 0.006 0.000 0.772 14 E HN 0.321 nan 8.360 nan 0.000 0.491 15 S N 0.549 116.253 115.700 0.006 0.000 2.356 15 S HA 0.073 4.544 4.470 0.001 0.000 0.171 15 S C -0.696 173.910 174.600 0.010 0.000 1.399 15 S CA -0.613 57.593 58.200 0.011 0.000 1.225 15 S CB -0.094 63.114 63.200 0.014 0.000 1.271 15 S HN 0.184 nan 8.310 nan 0.000 0.427 16 D N 1.242 121.649 120.400 0.012 0.000 2.340 16 D HA 0.206 4.846 4.640 0.001 0.000 0.220 16 D C 0.430 176.748 176.300 0.031 0.000 1.039 16 D CA 0.037 54.046 54.000 0.014 0.000 0.866 16 D CB 0.391 41.197 40.800 0.011 0.000 0.913 16 D HN 0.247 nan 8.370 nan 0.000 0.523 17 S N -0.806 114.917 115.700 0.038 0.000 2.540 17 S HA 0.620 5.091 4.470 0.001 0.000 0.275 17 S C -1.644 173.002 174.600 0.076 0.000 1.123 17 S CA -0.738 57.497 58.200 0.058 0.000 0.907 17 S CB 1.804 65.025 63.200 0.035 0.000 1.081 17 S HN 0.044 nan 8.310 nan 0.000 0.476 18 V N 3.533 123.522 119.914 0.125 0.000 2.925 18 V HA 0.834 4.954 4.120 0.001 0.000 0.311 18 V C -0.939 175.265 176.094 0.183 0.000 1.104 18 V CA -0.087 62.308 62.300 0.158 0.000 0.954 18 V CB 2.422 34.361 31.823 0.193 0.000 1.022 18 V HN 0.978 nan 8.190 nan 0.000 0.427 19 T N 4.980 119.631 114.554 0.162 0.000 2.863 19 T HA 0.450 4.801 4.350 0.001 0.000 0.285 19 T C -1.744 173.091 174.700 0.226 0.000 1.009 19 T CA -0.129 62.043 62.100 0.119 0.000 0.989 19 T CB 1.481 70.366 68.868 0.029 0.000 1.004 19 T HN 0.758 nan 8.240 nan 0.000 0.455 20 W N 3.627 124.907 121.300 -0.033 0.000 2.318 20 W HA 0.590 5.251 4.660 0.001 0.000 0.315 20 W C -1.239 175.236 176.519 -0.074 0.000 1.033 20 W CA -0.722 56.607 57.345 -0.028 0.000 1.275 20 W CB 0.721 30.117 29.460 -0.108 0.000 1.250 20 W HN 0.434 nan 8.180 nan 0.000 0.421 21 D N 6.330 126.446 120.400 -0.474 0.000 2.336 21 D HA 0.184 4.824 4.640 0.001 0.000 0.248 21 D C -0.343 175.625 176.300 -0.554 0.000 1.326 21 D CA -0.222 53.480 54.000 -0.497 0.000 0.973 21 D CB 1.042 41.699 40.800 -0.238 0.000 1.255 21 D HN 0.217 nan 8.370 nan 0.000 0.558 28 R N 1.313 121.768 120.500 -0.076 0.000 2.502 28 R HA 0.391 4.732 4.340 0.001 0.000 0.292 28 R C 1.283 177.551 176.300 -0.052 0.000 0.998 28 R CA 1.820 57.877 56.100 -0.070 0.000 1.056 28 R CB -0.227 30.054 30.300 -0.032 0.000 0.939 28 R HN 1.879 nan 8.270 nan 0.000 0.411 29 G N 2.610 111.349 108.800 -0.102 0.000 2.212 29 G HA2 -0.395 3.566 3.960 0.001 0.000 0.266 29 G HA3 -0.395 3.566 3.960 0.001 0.000 0.266 29 G C 0.044 174.956 174.900 0.020 0.000 0.978 29 G CA 0.606 45.705 45.100 -0.002 0.000 0.632 29 G HN 0.737 nan 8.290 nan 0.000 0.537 30 Q N 1.014 120.791 119.800 -0.040 0.000 2.332 30 Q HA 0.540 4.881 4.340 0.001 0.000 0.263 30 Q C 0.322 176.431 176.000 0.182 0.000 0.979 30 Q CA 0.274 56.141 55.803 0.106 0.000 0.885 30 Q CB 0.311 29.114 28.738 0.109 0.000 1.218 30 Q HN 0.640 nan 8.270 nan 0.000 0.405 31 K N 2.991 123.566 120.400 0.293 0.000 2.501 31 K HA 0.488 4.809 4.320 0.001 0.000 0.252 31 K C -1.757 174.832 176.600 -0.019 0.000 0.934 31 K CA -1.068 55.374 56.287 0.259 0.000 0.797 31 K CB 1.190 33.897 32.500 0.345 0.000 1.270 31 K HN 0.468 nan 8.250 nan 0.000 0.431 32 L N 2.822 123.845 121.223 -0.333 0.000 2.272 32 L HA 0.394 4.735 4.340 0.001 0.000 0.289 32 L C -1.338 175.318 176.870 -0.355 0.000 1.032 32 L CA -0.432 53.971 54.840 -0.728 0.000 0.810 32 L CB 1.703 42.810 42.059 -1.586 0.000 1.205 32 L HN 0.580 nan 8.230 nan 0.000 0.422 33 V N 6.603 126.240 119.914 -0.463 0.000 2.370 33 V HA 0.424 4.545 4.120 0.001 0.000 0.283 33 V C -0.025 175.889 176.094 -0.299 0.000 1.023 33 V CA -0.597 61.474 62.300 -0.382 0.000 0.857 33 V CB 1.454 32.947 31.823 -0.550 0.000 0.985 33 V HN 0.491 nan 8.190 nan 0.000 0.443 34 I N 5.922 126.425 120.570 -0.111 0.000 2.307 34 I HA 0.406 4.577 4.170 0.001 0.000 0.289 34 I C 0.988 177.095 176.117 -0.016 0.000 1.021 34 I CA -0.257 61.016 61.300 -0.045 0.000 1.224 34 I CB 1.436 39.475 38.000 0.066 0.000 1.376 34 I HN 0.613 nan 8.210 nan 0.000 0.470 35 K N 3.949 124.361 120.400 0.019 0.000 2.128 35 K HA 0.109 4.429 4.320 0.001 0.000 0.202 35 K C 0.602 177.255 176.600 0.088 0.000 1.050 35 K CA 0.710 57.039 56.287 0.071 0.000 0.966 35 K CB 0.582 33.163 32.500 0.135 0.000 0.759 35 K HN 0.612 nan 8.250 nan 0.000 0.454 36 Q N -0.047 119.822 119.800 0.116 0.000 2.340 36 Q HA 0.437 4.778 4.340 0.001 0.000 0.276 36 Q C -1.706 174.335 176.000 0.068 0.000 1.048 36 Q CA -0.400 55.485 55.803 0.137 0.000 0.832 36 Q CB 1.996 30.882 28.738 0.248 0.000 1.373 36 Q HN 0.009 nan 8.270 nan 0.000 0.409 37 I N 4.107 124.699 120.570 0.036 0.000 2.439 37 I HA 0.355 4.526 4.170 0.001 0.000 0.285 37 I C -1.257 174.872 176.117 0.020 0.000 1.021 37 I CA -0.843 60.433 61.300 -0.041 0.000 1.091 37 I CB 1.754 39.723 38.000 -0.052 0.000 1.242 37 I HN 0.511 nan 8.210 nan 0.000 0.439 38 L N 7.366 128.609 121.223 0.034 0.000 2.346 38 L HA 0.586 4.927 4.340 0.001 0.000 0.276 38 L C -1.195 175.686 176.870 0.018 0.000 1.006 38 L CA -0.600 54.312 54.840 0.121 0.000 0.817 38 L CB 1.810 44.068 42.059 0.331 0.000 1.272 38 L HN 0.477 nan 8.230 nan 0.000 0.421 39 L N 4.505 125.733 121.223 0.008 0.000 2.290 39 L HA 0.658 4.999 4.340 0.001 0.000 0.284 39 L C 0.650 177.497 176.870 -0.039 0.000 1.078 39 L CA 0.294 55.087 54.840 -0.077 0.000 0.815 39 L CB 0.885 42.923 42.059 -0.036 0.000 1.162 39 L HN 0.762 nan 8.230 nan 0.000 0.435 40 G N 3.362 112.049 108.800 -0.188 0.000 2.554 40 G HA2 0.328 4.289 3.960 0.001 0.000 0.238 40 G HA3 0.328 4.289 3.960 0.001 0.000 0.238 40 G C 0.879 175.809 174.900 0.049 0.000 1.259 40 G CA 0.033 45.134 45.100 0.001 0.000 0.843 40 G HN 1.137 nan 8.290 nan 0.000 0.582 41 A N 1.077 123.961 122.820 0.106 0.000 1.978 41 A HA -0.049 4.271 4.320 0.001 0.000 0.220 41 A C 2.035 179.638 177.584 0.031 0.000 1.170 41 A CA 2.008 54.082 52.037 0.061 0.000 0.636 41 A CB -0.229 18.810 19.000 0.066 0.000 0.810 41 A HN 0.654 nan 8.150 nan 0.000 0.448 42 E N 0.579 120.797 120.200 0.031 0.000 2.481 42 E HA 0.370 4.721 4.350 0.001 0.000 0.195 42 E C 0.873 177.469 176.600 -0.007 0.000 1.047 42 E CA 0.392 56.800 56.400 0.013 0.000 0.867 42 E CB -0.489 29.223 29.700 0.020 0.000 0.858 42 E HN 0.564 nan 8.360 nan 0.000 0.513 43 A N 1.558 124.366 122.820 -0.020 0.000 2.561 43 A HA 0.016 4.337 4.320 0.001 0.000 0.234 43 A C 0.343 177.909 177.584 -0.031 0.000 1.055 43 A CA -0.215 51.800 52.037 -0.036 0.000 0.756 43 A CB 0.095 19.064 19.000 -0.051 0.000 0.986 43 A HN -0.018 nan 8.150 nan 0.000 0.505 44 K N 1.364 121.744 120.400 -0.032 0.000 2.451 44 K HA 0.103 4.424 4.320 0.001 0.000 0.280 44 K C 0.304 176.875 176.600 -0.048 0.000 1.020 44 K CA 0.302 56.570 56.287 -0.033 0.000 1.008 44 K CB 0.328 32.811 32.500 -0.028 0.000 0.917 44 K HN 0.729 nan 8.250 nan 0.000 0.478 45 E N 3.616 123.789 120.200 -0.046 0.000 2.452 45 E HA -0.105 4.246 4.350 0.001 0.000 0.261 45 E C -0.084 176.463 176.600 -0.088 0.000 0.987 45 E CA 1.227 57.590 56.400 -0.061 0.000 0.926 45 E CB -0.055 29.617 29.700 -0.046 0.000 0.934 45 E HN 0.726 nan 8.360 nan 0.000 0.452 46 N N 1.683 120.304 118.700 -0.132 0.000 2.778 46 N HA -0.281 4.460 4.740 0.001 0.000 0.249 46 N C -0.965 174.398 175.510 -0.246 0.000 1.069 46 N CA 0.817 53.745 53.050 -0.204 0.000 0.831 46 N CB -0.347 38.054 38.487 -0.142 0.000 1.142 46 N HN 0.673 nan 8.380 nan 0.000 0.573 47 E N 0.510 120.606 120.200 -0.174 0.000 2.167 47 E HA 0.159 4.510 4.350 0.001 0.000 0.284 47 E C -0.649 175.887 176.600 -0.107 0.000 1.016 47 E CA -0.473 55.863 56.400 -0.106 0.000 0.817 47 E CB 0.456 30.132 29.700 -0.040 0.000 1.080 47 E HN 0.103 nan 8.360 nan 0.000 0.397 48 F N 3.679 123.623 119.950 -0.009 0.000 2.495 48 F HA 0.122 4.649 4.527 0.001 0.000 0.365 48 F C 0.965 176.756 175.800 -0.015 0.000 1.090 48 F CA 0.042 58.036 58.000 -0.010 0.000 1.235 48 F CB 0.621 39.617 39.000 -0.005 0.000 1.119 48 F HN 0.356 nan 8.300 nan 0.000 0.562 49 N N 3.312 122.133 118.700 0.203 0.000 2.442 49 N HA 0.382 5.123 4.740 0.001 0.000 0.274 49 N C -1.510 174.053 175.510 0.089 0.000 1.002 49 N CA -0.310 52.796 53.050 0.094 0.000 0.910 49 N CB 2.336 40.838 38.487 0.025 0.000 1.244 49 N HN 0.187 nan 8.380 nan 0.000 0.492 50 V N 2.594 122.543 119.914 0.058 0.000 2.448 50 V HA 0.404 4.525 4.120 0.001 0.000 0.295 50 V C 0.080 176.192 176.094 0.031 0.000 1.025 50 V CA -0.779 61.545 62.300 0.039 0.000 0.859 50 V CB 2.038 33.870 31.823 0.015 0.000 0.988 50 V HN 0.258 nan 8.190 nan 0.000 0.431 51 V N 4.239 124.176 119.914 0.038 0.000 2.398 51 V HA 0.446 4.567 4.120 0.001 0.000 0.286 51 V C 0.028 176.173 176.094 0.084 0.000 1.026 51 V CA -0.485 61.850 62.300 0.059 0.000 0.868 51 V CB 1.630 33.483 31.823 0.051 0.000 0.982 51 V HN 0.968 nan 8.190 nan 0.000 0.443 52 E N 3.672 123.923 120.200 0.086 0.000 2.179 52 E HA 0.594 4.945 4.350 0.001 0.000 0.275 52 E C -1.558 175.088 176.600 0.077 0.000 0.945 52 E CA -0.489 55.953 56.400 0.070 0.000 0.792 52 E CB 2.353 32.071 29.700 0.030 0.000 1.125 52 E HN 0.478 nan 8.360 nan 0.000 0.397 53 V N 4.297 124.243 119.914 0.054 0.000 2.547 53 V HA 0.420 4.540 4.120 0.001 0.000 0.299 53 V C -1.004 175.010 176.094 -0.134 0.000 1.040 53 V CA -0.587 61.657 62.300 -0.093 0.000 0.913 53 V CB 1.728 33.536 31.823 -0.025 0.000 0.992 53 V HN 0.734 nan 8.190 nan 0.000 0.449 54 N N 3.247 121.795 118.700 -0.253 0.000 2.448 54 N HA 0.479 5.220 4.740 0.001 0.000 0.279 54 N C -1.186 174.202 175.510 -0.203 0.000 1.025 54 N CA -0.251 52.700 53.050 -0.164 0.000 0.898 54 N CB 2.007 40.416 38.487 -0.130 0.000 1.303 54 N HN 0.639 nan 8.380 nan 0.000 0.495 55 T N 5.393 119.882 114.554 -0.107 0.000 3.068 55 T HA 0.300 4.651 4.350 0.001 0.000 0.364 55 T C -1.842 172.847 174.700 -0.019 0.000 1.161 55 T CA -1.034 61.025 62.100 -0.068 0.000 1.155 55 T CB 1.851 70.734 68.868 0.025 0.000 1.060 55 T HN 0.299 nan 8.240 nan 0.000 0.513 56 P HA -0.193 nan 4.420 nan 0.000 0.216 56 P C 1.653 178.952 177.300 -0.002 0.000 1.157 56 P CA 1.022 64.109 63.100 -0.021 0.000 0.880 56 P CB 0.292 31.972 31.700 -0.033 0.000 0.791 57 K N -0.487 119.916 120.400 0.005 0.000 2.113 57 K HA -0.193 4.128 4.320 0.001 0.000 0.208 57 K C 0.725 177.346 176.600 0.036 0.000 1.047 57 K CA 1.808 58.107 56.287 0.020 0.000 0.928 57 K CB -0.383 32.136 32.500 0.030 0.000 0.716 57 K HN 0.046 nan 8.250 nan 0.000 0.446 58 D N 0.225 120.655 120.400 0.050 0.000 2.424 58 D HA 0.091 4.732 4.640 0.001 0.000 0.220 58 D C -0.759 175.564 176.300 0.039 0.000 1.150 58 D CA 0.138 54.171 54.000 0.055 0.000 0.831 58 D CB 0.665 41.515 40.800 0.084 0.000 0.981 58 D HN 0.044 nan 8.370 nan 0.000 0.500 59 S N -0.153 115.563 115.700 0.026 0.000 3.484 59 S HA -0.145 4.326 4.470 0.001 0.000 0.384 59 S C -0.191 174.421 174.600 0.020 0.000 0.932 59 S CA 0.154 58.364 58.200 0.016 0.000 1.293 59 S CB -0.900 62.308 63.200 0.013 0.000 0.919 59 S HN 0.151 nan 8.310 nan 0.000 0.540 60 V N 1.762 121.690 119.914 0.023 0.000 2.777 60 V HA 0.609 4.730 4.120 0.001 0.000 0.306 60 V C -0.271 175.833 176.094 0.017 0.000 1.112 60 V CA -0.654 61.663 62.300 0.030 0.000 0.917 60 V CB 2.236 34.094 31.823 0.058 0.000 1.018 60 V HN 0.556 nan 8.190 nan 0.000 0.426 61 Q N 4.791 124.598 119.800 0.012 0.000 2.294 61 Q HA 0.813 5.153 4.340 0.001 0.000 0.264 61 Q C -1.838 174.170 176.000 0.013 0.000 0.992 61 Q CA -0.295 55.508 55.803 -0.000 0.000 0.747 61 Q CB 2.142 30.874 28.738 -0.010 0.000 1.262 61 Q HN 0.836 nan 8.270 nan 0.000 0.452 62 I N 3.745 124.330 120.570 0.025 0.000 2.908 62 I HA 0.532 4.703 4.170 0.001 0.000 0.300 62 I C -2.753 173.393 176.117 0.048 0.000 1.385 62 I CA -2.535 58.785 61.300 0.033 0.000 1.004 62 I CB 2.731 40.756 38.000 0.042 0.000 1.309 62 I HN 0.533 nan 8.210 nan 0.000 0.449 63 P HA 0.299 nan 4.420 nan 0.000 0.276 63 P C 0.203 177.544 177.300 0.069 0.000 1.230 63 P CA -0.062 63.066 63.100 0.047 0.000 0.776 63 P CB 0.448 32.159 31.700 0.019 0.000 0.888 64 I N -0.437 120.191 120.570 0.097 0.000 4.154 64 I HA 0.644 4.815 4.170 0.001 0.000 0.334 64 I C 0.175 176.339 176.117 0.077 0.000 1.371 64 I CA -0.291 61.074 61.300 0.108 0.000 1.110 64 I CB 0.507 38.618 38.000 0.185 0.000 1.085 64 I HN 0.114 nan 8.210 nan 0.000 0.398 65 A N 0.991 123.848 122.820 0.062 0.000 2.488 65 A HA 0.750 5.071 4.320 0.001 0.000 0.295 65 A C -1.238 176.374 177.584 0.046 0.000 1.045 65 A CA -0.393 51.672 52.037 0.047 0.000 0.703 65 A CB 1.919 20.938 19.000 0.031 0.000 1.271 65 A HN -0.021 nan 8.150 nan 0.000 0.400 66 V N 3.815 123.764 119.914 0.058 0.000 2.447 66 V HA 0.502 4.623 4.120 0.001 0.000 0.292 66 V C -0.493 175.680 176.094 0.132 0.000 1.021 66 V CA -0.131 62.222 62.300 0.088 0.000 0.850 66 V CB 1.029 32.884 31.823 0.053 0.000 1.005 66 V HN 0.791 nan 8.190 nan 0.000 0.426 67 L N 3.895 125.205 121.223 0.145 0.000 2.323 67 L HA 0.798 5.138 4.340 0.001 0.000 0.265 67 L C -0.485 176.443 176.870 0.097 0.000 1.012 67 L CA -0.843 54.058 54.840 0.102 0.000 0.820 67 L CB 2.370 44.453 42.059 0.040 0.000 1.334 67 L HN 0.538 nan 8.230 nan 0.000 0.427 68 K N 1.228 121.625 120.400 -0.004 0.000 2.582 68 K HA 0.534 4.854 4.320 0.001 0.000 0.259 68 K C -1.231 175.301 176.600 -0.113 0.000 0.973 68 K CA -0.482 55.723 56.287 -0.137 0.000 0.880 68 K CB 1.706 33.960 32.500 -0.410 0.000 1.310 68 K HN 0.701 nan 8.250 nan 0.000 0.443 69 A N 2.253 125.013 122.820 -0.100 0.000 2.548 69 A HA 0.442 4.763 4.320 0.001 0.000 0.247 69 A C 1.262 178.795 177.584 -0.084 0.000 1.067 69 A CA 1.510 53.505 52.037 -0.070 0.000 0.757 69 A CB -0.543 18.422 19.000 -0.058 0.000 0.996 69 A HN 1.379 nan 8.150 nan 0.000 0.504 70 G N 1.111 109.878 108.800 -0.056 0.000 2.232 70 G HA2 -0.230 3.731 3.960 0.001 0.000 0.226 70 G HA3 -0.230 3.731 3.960 0.001 0.000 0.226 70 G C 0.717 175.588 174.900 -0.048 0.000 0.996 70 G CA 0.830 45.898 45.100 -0.053 0.000 0.626 70 G HN 0.914 nan 8.290 nan 0.000 0.509 71 E N -0.819 119.349 120.200 -0.054 0.000 2.905 71 E HA 0.200 4.551 4.350 0.001 0.000 0.197 71 E C -0.211 176.387 176.600 -0.002 0.000 1.016 71 E CA 0.946 57.329 56.400 -0.029 0.000 1.307 71 E CB 0.800 30.474 29.700 -0.043 0.000 1.255 71 E HN 0.283 nan 8.360 nan 0.000 0.527 72 T N 1.304 115.859 114.554 0.000 0.000 2.930 72 T HA 0.263 4.614 4.350 0.001 0.000 0.313 72 T C -0.025 174.686 174.700 0.020 0.000 1.019 72 T CA -0.570 61.545 62.100 0.024 0.000 1.004 72 T CB 1.900 70.800 68.868 0.054 0.000 0.987 72 T HN -0.014 nan 8.240 nan 0.000 0.456 73 R N 2.470 122.984 120.500 0.023 0.000 2.173 73 R HA 0.561 4.902 4.340 0.001 0.000 0.208 73 R C 0.320 176.647 176.300 0.044 0.000 1.035 73 R CA 0.751 56.868 56.100 0.029 0.000 1.004 73 R CB 0.169 30.488 30.300 0.033 0.000 0.917 73 R HN 0.745 nan 8.270 nan 0.000 0.462 74 A N -0.886 121.963 122.820 0.048 0.000 2.608 74 A HA 0.575 4.896 4.320 0.001 0.000 0.292 74 A C -1.448 176.168 177.584 0.053 0.000 1.066 74 A CA -0.271 51.801 52.037 0.058 0.000 0.676 74 A CB 1.228 20.276 19.000 0.081 0.000 1.277 74 A HN 0.218 nan 8.150 nan 0.000 0.413 75 V N -1.036 118.910 119.914 0.053 0.000 2.962 75 V HA 0.753 4.874 4.120 0.001 0.000 0.313 75 V C -0.899 175.227 176.094 0.053 0.000 1.099 75 V CA -0.994 61.335 62.300 0.048 0.000 0.971 75 V CB 2.305 34.154 31.823 0.043 0.000 1.028 75 V HN 0.736 nan 8.190 nan 0.000 0.430 76 N N 2.728 121.456 118.700 0.047 0.000 2.804 76 N HA 0.349 5.090 4.740 0.001 0.000 0.251 76 N C -2.235 173.296 175.510 0.036 0.000 1.250 76 N CA -0.830 52.249 53.050 0.049 0.000 0.820 76 N CB 1.820 40.336 38.487 0.048 0.000 1.156 76 N HN 0.571 nan 8.380 nan 0.000 0.512 77 P HA -0.116 nan 4.420 nan 0.000 0.215 77 P C 0.197 177.500 177.300 0.005 0.000 1.157 77 P CA 1.114 64.229 63.100 0.026 0.000 0.868 77 P CB 0.244 31.971 31.700 0.045 0.000 0.788 78 D N -1.677 118.725 120.400 0.004 0.000 2.723 78 D HA -0.111 4.530 4.640 0.001 0.000 0.236 78 D C -0.422 175.842 176.300 -0.061 0.000 1.138 78 D CA 0.476 54.467 54.000 -0.014 0.000 0.676 78 D CB -1.362 39.438 40.800 0.001 0.000 1.069 78 D HN 0.087 nan 8.370 nan 0.000 0.430 79 V N -2.010 117.848 119.914 -0.094 0.000 2.966 79 V HA 0.893 5.014 4.120 0.001 0.000 0.317 79 V C 0.299 176.180 176.094 -0.354 0.000 1.070 79 V CA -0.446 61.723 62.300 -0.217 0.000 1.008 79 V CB 2.026 33.709 31.823 -0.234 0.000 1.070 79 V HN 0.271 nan 8.190 nan 0.000 0.457 80 E N 1.413 121.290 120.200 -0.538 0.000 2.367 80 E HA 0.636 4.987 4.350 0.001 0.000 0.273 80 E C -2.012 174.112 176.600 -0.794 0.000 0.903 80 E CA -0.771 55.312 56.400 -0.529 0.000 0.764 80 E CB 2.465 32.029 29.700 -0.227 0.000 1.252 80 E HN 0.538 nan 8.360 nan 0.000 0.446 81 F N 1.486 121.424 119.950 -0.020 0.000 2.434 81 F HA 0.268 4.796 4.527 0.002 0.000 0.355 81 F C -0.857 175.036 175.800 0.155 0.000 1.115 81 F CA -1.063 56.968 58.000 0.051 0.000 1.010 81 F CB 1.000 40.006 39.000 0.011 0.000 1.234 81 F HN 0.469 nan 8.300 nan 0.000 0.439 82 Y N 3.223 123.604 120.300 0.135 0.000 2.327 82 Y HA 0.261 4.812 4.550 0.002 0.000 0.336 82 Y C 0.730 176.728 175.900 0.162 0.000 1.035 82 Y CA -0.973 57.204 58.100 0.129 0.000 1.165 82 Y CB 0.568 39.062 38.460 0.056 0.000 1.181 82 Y HN 0.734 nan 8.280 nan 0.000 0.494 83 E N 2.723 122.752 120.200 -0.286 0.000 2.183 83 E HA -0.220 4.131 4.350 0.001 0.000 0.196 83 E C -0.953 175.621 176.600 -0.044 0.000 1.364 83 E CA 1.016 57.257 56.400 -0.266 0.000 0.700 83 E CB -1.203 28.209 29.700 -0.480 0.000 1.106 83 E HN 0.500 nan 8.360 nan 0.000 0.347 84 S N 0.202 115.965 115.700 0.104 0.000 2.541 84 S HA 0.468 4.939 4.470 0.001 0.000 0.271 84 S C -0.469 174.177 174.600 0.077 0.000 1.133 84 S CA -1.157 57.106 58.200 0.105 0.000 0.876 84 S CB 1.952 65.272 63.200 0.200 0.000 1.105 84 S HN 0.080 nan 8.310 nan 0.000 0.470 85 K N 1.349 121.726 120.400 -0.038 0.000 2.249 85 K HA 0.685 5.006 4.320 0.001 0.000 0.280 85 K C -0.989 175.574 176.600 -0.062 0.000 1.033 85 K CA -0.221 56.009 56.287 -0.094 0.000 0.946 85 K CB 0.821 33.248 32.500 -0.123 0.000 1.005 85 K HN 0.370 nan 8.250 nan 0.000 0.469 86 V N 1.993 121.862 119.914 -0.074 0.000 2.808 86 V HA 0.413 4.534 4.120 0.001 0.000 0.308 86 V C -0.831 174.991 176.094 -0.452 0.000 1.099 86 V CA -0.914 61.168 62.300 -0.364 0.000 0.920 86 V CB 2.470 33.882 31.823 -0.684 0.000 1.014 86 V HN 0.790 nan 8.190 nan 0.000 0.425 87 T N 4.557 118.784 114.554 -0.546 0.000 2.807 87 T HA 0.724 5.075 4.350 0.001 0.000 0.279 87 T C -0.924 173.440 174.700 -0.559 0.000 0.993 87 T CA -0.173 61.685 62.100 -0.403 0.000 0.970 87 T CB 0.939 69.695 68.868 -0.186 0.000 0.950 87 T HN 0.314 nan 8.240 nan 0.000 0.441 88 F N 2.260 122.185 119.950 -0.041 0.000 2.458 88 F HA 0.629 5.157 4.527 0.001 0.000 0.336 88 F C 0.413 176.202 175.800 -0.019 0.000 1.114 88 F CA -0.962 57.015 58.000 -0.038 0.000 0.987 88 F CB 1.707 40.695 39.000 -0.019 0.000 1.130 88 F HN 0.243 nan 8.300 nan 0.000 0.458 89 K N 3.106 123.592 120.400 0.144 0.000 2.422 89 K HA 0.569 4.890 4.320 0.001 0.000 0.251 89 K C -1.792 174.845 176.600 0.062 0.000 0.933 89 K CA -1.023 55.312 56.287 0.079 0.000 0.798 89 K CB 2.014 34.535 32.500 0.035 0.000 1.238 89 K HN 0.622 nan 8.250 nan 0.000 0.428 90 L N 7.182 128.429 121.223 0.039 0.000 2.334 90 L HA 0.275 4.616 4.340 0.001 0.000 0.286 90 L C 0.501 177.382 176.870 0.018 0.000 1.108 90 L CA 0.190 55.042 54.840 0.020 0.000 0.875 90 L CB 0.185 42.245 42.059 0.000 0.000 1.246 90 L HN 0.764 nan 8.230 nan 0.000 0.439 91 I N 0.294 120.875 120.570 0.019 0.000 3.419 91 I HA 0.237 4.408 4.170 0.001 0.000 0.286 91 I C 0.093 176.218 176.117 0.013 0.000 1.268 91 I CA 0.154 61.462 61.300 0.013 0.000 1.414 91 I CB -0.200 37.805 38.000 0.009 0.000 1.074 91 I HN 0.403 nan 8.210 nan 0.000 0.457 92 K N 1.628 122.040 120.400 0.019 0.000 2.535 92 K HA 0.628 4.949 4.320 0.001 0.000 0.251 92 K C -0.465 176.158 176.600 0.039 0.000 0.942 92 K CA -0.282 56.023 56.287 0.030 0.000 0.798 92 K CB 2.314 34.835 32.500 0.034 0.000 1.267 92 K HN 0.317 nan 8.250 nan 0.000 0.434 93 G N 0.613 109.435 108.800 0.037 0.000 2.663 93 G HA2 -0.183 3.777 3.960 0.001 0.000 0.686 93 G HA3 -0.183 3.777 3.960 0.001 0.000 0.686 93 G C -0.066 174.837 174.900 0.005 0.000 1.288 93 G CA -0.469 44.647 45.100 0.027 0.000 0.836 93 G HN 0.427 nan 8.290 nan 0.000 0.584 94 S N 0.378 116.074 115.700 -0.007 0.000 2.523 94 S HA 0.501 4.972 4.470 0.001 0.000 0.217 94 S C 1.670 176.249 174.600 -0.036 0.000 0.996 94 S CA 1.340 59.530 58.200 -0.016 0.000 0.921 94 S CB 0.182 63.376 63.200 -0.012 0.000 0.829 94 S HN 2.588 nan 8.310 nan 0.000 0.495 95 G N 3.038 111.806 108.800 -0.053 0.000 2.562 95 G HA2 -0.223 3.738 3.960 0.001 0.000 0.250 95 G HA3 -0.223 3.738 3.960 0.001 0.000 0.250 95 G C -2.933 171.905 174.900 -0.103 0.000 1.269 95 G CA -0.487 44.553 45.100 -0.100 0.000 0.919 95 G HN 0.311 nan 8.290 nan 0.000 0.574 96 P HA 0.555 nan 4.420 nan 0.000 0.274 96 P C -0.566 176.445 177.300 -0.482 0.000 1.231 96 P CA -0.219 62.719 63.100 -0.269 0.000 0.790 96 P CB 1.599 33.155 31.700 -0.239 0.000 0.951 97 V N 2.661 122.276 119.914 -0.498 0.000 2.656 97 V HA 0.349 4.470 4.120 0.001 0.000 0.307 97 V C -0.691 175.069 176.094 -0.555 0.000 1.051 97 V CA -0.565 61.430 62.300 -0.509 0.000 0.893 97 V CB 1.523 33.204 31.823 -0.236 0.000 0.999 97 V HN 0.412 nan 8.190 nan 0.000 0.426 98 Y N 4.113 124.317 120.300 -0.160 0.000 2.352 98 Y HA 0.685 5.236 4.550 0.001 0.000 0.339 98 Y C 0.061 175.637 175.900 -0.540 0.000 0.992 98 Y CA -0.805 57.105 58.100 -0.318 0.000 1.100 98 Y CB 1.570 39.863 38.460 -0.278 0.000 1.192 98 Y HN 0.408 nan 8.280 nan 0.000 0.458 99 I N 4.048 124.364 120.570 -0.423 0.000 2.339 99 I HA 0.339 4.510 4.170 0.001 0.000 0.290 99 I C -0.764 175.049 176.117 -0.506 0.000 0.994 99 I CA -0.529 60.494 61.300 -0.461 0.000 1.191 99 I CB 0.966 38.690 38.000 -0.460 0.000 1.343 99 I HN 0.681 nan 8.210 nan 0.000 0.458 100 H N 3.781 122.796 119.070 -0.093 0.000 2.572 100 H HA 0.844 5.401 4.556 0.001 0.000 0.359 100 H C 0.284 175.564 175.328 -0.080 0.000 1.134 100 H CA -0.660 55.319 56.048 -0.115 0.000 1.187 100 H CB 2.161 31.969 29.762 0.076 0.000 1.597 100 H HN 0.792 nan 8.280 nan 0.000 0.524 101 G N 0.650 109.431 108.800 -0.032 0.000 2.474 101 G HA2 0.310 4.271 3.960 0.001 0.000 0.234 101 G HA3 0.310 4.271 3.960 0.001 0.000 0.234 101 G C -1.790 173.120 174.900 0.017 0.000 1.204 101 G CA -0.677 44.417 45.100 -0.009 0.000 0.939 101 G HN 0.873 nan 8.290 nan 0.000 0.491 102 H N -0.799 118.246 119.070 -0.041 0.000 2.987 102 H HA 0.461 5.018 4.556 0.001 0.000 0.316 102 H C -1.756 173.531 175.328 -0.069 0.000 1.380 102 H CA -0.920 55.130 56.048 0.003 0.000 1.160 102 H CB 0.723 30.542 29.762 0.096 0.000 1.865 102 H HN 0.449 nan 8.280 nan 0.000 0.521 103 N N 0.998 119.764 118.700 0.109 0.000 2.405 103 N HA 0.527 5.267 4.740 0.001 0.000 0.299 103 N C -0.650 175.000 175.510 0.234 0.000 1.075 103 N CA -0.497 52.607 53.050 0.090 0.000 0.884 103 N CB 2.734 41.348 38.487 0.212 0.000 1.194 103 N HN 0.570 nan 8.380 nan 0.000 0.491 104 I N 0.323 121.022 120.570 0.215 0.000 2.649 104 I HA 0.371 4.541 4.170 0.001 0.000 0.289 104 I C -0.412 175.818 176.117 0.188 0.000 1.222 104 I CA -0.508 60.921 61.300 0.214 0.000 1.046 104 I CB 1.303 39.456 38.000 0.255 0.000 1.272 104 I HN 0.475 nan 8.210 nan 0.000 0.425 105 K N 0.000 120.494 120.400 0.157 0.000 2.780 105 K HA 0.000 4.321 4.320 0.001 0.000 0.191 105 K CA 0.000 56.374 56.287 0.145 0.000 0.838 105 K CB 0.000 nan 32.500 nan 0.000 1.064 105 K HN 0.000 nan 8.250 nan 0.000 0.543