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 1xe1_1_A DATA FIRST_RESID 18 DATA SEQUENCE IEILSKKPAG KVVVEEVVNI XGKDVIIGTV ESGXIGVGFK VKGPSGIGGI DATA SEQUENCE VRIERNREKV EFAIAGDRIG ISIEGKIGKV KKGDVLEIYQ 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 18 I HA 0.000 nan 4.170 nan 0.000 0.288 18 I C 0.000 176.101 176.117 -0.027 0.000 1.063 18 I CA 0.000 61.292 61.300 -0.013 0.000 1.566 18 I CB 0.000 37.993 38.000 -0.011 0.000 1.214 19 E N 0.039 120.216 120.200 -0.038 0.000 2.390 19 E HA 0.835 5.185 4.350 -0.000 0.000 0.277 19 E C -1.216 175.331 176.600 -0.089 0.000 0.939 19 E CA -0.212 56.151 56.400 -0.062 0.000 0.769 19 E CB 1.917 31.585 29.700 -0.054 0.000 1.251 19 E HN 1.048 nan 8.360 nan 0.000 0.450 20 I N 2.272 122.755 120.570 -0.146 0.000 2.315 20 I HA 0.276 4.446 4.170 -0.000 0.000 0.291 20 I C 0.797 176.802 176.117 -0.187 0.000 1.006 20 I CA -0.128 61.037 61.300 -0.225 0.000 1.265 20 I CB 1.267 38.986 38.000 -0.467 0.000 1.387 20 I HN 0.697 nan 8.210 nan 0.000 0.475 21 L N 3.747 124.892 121.223 -0.130 0.000 2.408 21 L HA 0.180 4.520 4.340 -0.000 0.000 0.215 21 L C 1.117 177.949 176.870 -0.063 0.000 1.081 21 L CA 0.290 55.079 54.840 -0.086 0.000 0.840 21 L CB -0.195 41.829 42.059 -0.058 0.000 1.002 21 L HN 0.441 nan 8.230 nan 0.000 0.468 22 S N 0.071 115.748 115.700 -0.039 0.000 2.603 22 S HA 0.294 4.764 4.470 -0.000 0.000 0.268 22 S C 1.223 175.865 174.600 0.071 0.000 1.317 22 S CA 0.306 58.531 58.200 0.042 0.000 1.012 22 S CB 1.708 64.983 63.200 0.126 0.000 0.926 22 S HN 0.261 nan 8.310 nan 0.000 0.539 23 K N 1.516 121.966 120.400 0.083 0.000 2.137 23 K HA 0.123 4.443 4.320 -0.000 0.000 0.202 23 K C 0.878 177.585 176.600 0.178 0.000 1.052 23 K CA 0.830 57.169 56.287 0.088 0.000 0.961 23 K CB -0.155 nan 32.500 nan 0.000 0.741 23 K HN 0.362 nan 8.250 nan 0.000 0.452 24 K N 0.513 121.013 120.400 0.166 0.000 2.267 24 K HA 0.510 4.830 4.320 -0.000 0.000 0.246 24 K C -2.888 173.675 176.600 -0.061 0.000 0.954 24 K CA -2.211 54.135 56.287 0.098 0.000 0.824 24 K CB 1.883 34.395 32.500 0.020 0.000 1.167 24 K HN 0.238 nan 8.250 nan 0.000 0.431 25 P HA 0.160 nan 4.420 nan 0.000 0.268 25 P C -0.032 177.074 177.300 -0.323 0.000 1.205 25 P CA 0.114 62.754 63.100 -0.767 0.000 0.771 25 P CB 0.711 32.066 31.700 -0.574 0.000 0.858 26 A N 2.871 125.537 122.820 -0.256 0.000 1.968 26 A HA 0.320 4.640 4.320 -0.000 0.000 0.217 26 A C 1.093 178.682 177.584 0.008 0.000 1.169 26 A CA 1.774 53.785 52.037 -0.043 0.000 0.638 26 A CB -0.787 18.267 19.000 0.090 0.000 0.812 26 A HN 0.648 nan 8.150 nan 0.000 0.446 27 G N -1.545 107.236 108.800 -0.032 0.000 2.623 27 G HA2 0.541 4.501 3.960 -0.000 0.000 0.290 27 G HA3 0.541 4.501 3.960 -0.000 0.000 0.290 27 G C -1.535 173.339 174.900 -0.042 0.000 1.437 27 G CA -0.748 44.349 45.100 -0.005 0.000 0.798 27 G HN 0.129 nan 8.290 nan 0.000 0.488 28 K N -0.445 119.942 120.400 -0.020 0.000 2.422 28 K HA 0.675 4.994 4.320 -0.000 0.000 0.251 28 K C -1.296 175.304 176.600 0.000 0.000 0.933 28 K CA -0.802 55.475 56.287 -0.017 0.000 0.798 28 K CB 3.167 35.655 32.500 -0.020 0.000 1.238 28 K HN 0.263 nan 8.250 nan 0.000 0.428 29 V N 2.511 122.429 119.914 0.007 0.000 2.444 29 V HA 0.228 4.348 4.120 -0.000 0.000 0.294 29 V C -0.638 175.462 176.094 0.009 0.000 1.022 29 V CA -0.942 61.363 62.300 0.008 0.000 0.850 29 V CB 1.750 33.581 31.823 0.013 0.000 0.992 29 V HN 0.544 nan 8.190 nan 0.000 0.426 30 V N 7.216 127.134 119.914 0.005 0.000 2.461 30 V HA 0.374 4.494 4.120 -0.000 0.000 0.275 30 V C 0.088 176.185 176.094 0.005 0.000 1.047 30 V CA 0.054 62.357 62.300 0.006 0.000 0.955 30 V CB 1.696 33.521 31.823 0.004 0.000 0.988 30 V HN 0.643 nan 8.190 nan 0.000 0.471 31 V N 7.360 127.279 119.914 0.008 0.000 2.470 31 V HA 0.182 4.302 4.120 -0.000 0.000 0.276 31 V C 1.126 177.222 176.094 0.004 0.000 1.040 31 V CA 0.429 62.734 62.300 0.007 0.000 1.008 31 V CB 1.050 32.879 31.823 0.010 0.000 0.990 31 V HN 1.075 nan 8.190 nan 0.000 0.477 32 E N 3.492 123.693 120.200 0.002 0.000 2.127 32 E HA 0.061 4.410 4.350 -0.000 0.000 0.191 32 E C 0.106 176.706 176.600 0.001 0.000 0.964 32 E CA 0.554 56.955 56.400 0.001 0.000 0.832 32 E CB 0.574 30.273 29.700 -0.002 0.000 0.790 32 E HN 0.749 nan 8.360 nan 0.000 0.465 33 E N 0.074 120.275 120.200 0.001 0.000 2.372 33 E HA 0.328 4.678 4.350 -0.000 0.000 0.279 33 E C -1.407 175.194 176.600 0.003 0.000 0.946 33 E CA -0.676 55.724 56.400 0.002 0.000 0.769 33 E CB 2.454 32.154 29.700 -0.000 0.000 1.230 33 E HN -0.054 nan 8.360 nan 0.000 0.442 34 V N 1.128 121.045 119.914 0.004 0.000 2.588 34 V HA 0.559 4.679 4.120 -0.000 0.000 0.304 34 V C -0.501 175.596 176.094 0.004 0.000 1.042 34 V CA -0.918 61.385 62.300 0.005 0.000 0.877 34 V CB 2.039 33.866 31.823 0.007 0.000 0.996 34 V HN 0.440 nan 8.190 nan 0.000 0.425 35 V N 4.540 124.456 119.914 0.004 0.000 2.709 35 V HA 0.552 4.672 4.120 -0.000 0.000 0.308 35 V C -0.664 175.432 176.094 0.004 0.000 1.062 35 V CA -0.521 61.781 62.300 0.003 0.000 0.901 35 V CB 2.116 33.940 31.823 0.002 0.000 1.003 35 V HN 0.955 nan 8.190 nan 0.000 0.425 36 N N 5.743 124.446 118.700 0.004 0.000 2.426 36 N HA 0.579 5.319 4.740 -0.000 0.000 0.275 36 N C -0.996 174.517 175.510 0.004 0.000 1.019 36 N CA -0.078 52.975 53.050 0.005 0.000 0.941 36 N CB 1.218 39.708 38.487 0.005 0.000 1.123 36 N HN 0.656 nan 8.380 nan 0.000 0.486 40 K N 1.346 121.750 120.400 0.007 0.000 2.270 40 K HA 0.430 4.750 4.320 -0.000 0.000 0.255 40 K C -1.527 175.078 176.600 0.008 0.000 0.936 40 K CA -0.811 55.481 56.287 0.008 0.000 0.809 40 K CB 2.288 34.793 32.500 0.008 0.000 1.131 40 K HN -0.059 nan 8.250 nan 0.000 0.427 41 D N 1.901 122.307 120.400 0.010 0.000 2.343 41 D HA 0.135 4.775 4.640 -0.000 0.000 0.255 41 D C -0.453 175.853 176.300 0.009 0.000 1.187 41 D CA -0.070 53.936 54.000 0.010 0.000 0.875 41 D CB 1.134 41.942 40.800 0.013 0.000 1.136 41 D HN 0.025 nan 8.370 nan 0.000 0.469 42 V N 4.710 124.628 119.914 0.007 0.000 2.384 42 V HA 0.375 4.495 4.120 -0.000 0.000 0.287 42 V C 0.498 176.594 176.094 0.005 0.000 1.020 42 V CA -0.710 61.593 62.300 0.005 0.000 0.850 42 V CB 1.419 33.243 31.823 0.002 0.000 0.987 42 V HN 0.358 nan 8.190 nan 0.000 0.436 43 I N 5.891 126.464 120.570 0.005 0.000 2.378 43 I HA 0.490 4.660 4.170 -0.000 0.000 0.291 43 I C -0.527 175.590 176.117 0.000 0.000 0.992 43 I CA -0.407 60.896 61.300 0.005 0.000 1.154 43 I CB 1.827 39.833 38.000 0.010 0.000 1.315 43 I HN 0.451 nan 8.210 nan 0.000 0.448 44 I N 5.289 125.858 120.570 -0.001 0.000 2.377 44 I HA 0.736 4.906 4.170 -0.000 0.000 0.293 44 I C 0.490 176.605 176.117 -0.003 0.000 0.987 44 I CA -0.042 61.256 61.300 -0.005 0.000 1.185 44 I CB 1.757 39.753 38.000 -0.005 0.000 1.341 44 I HN 0.717 nan 8.210 nan 0.000 0.455 45 G N 3.134 111.930 108.800 -0.006 0.000 2.488 45 G HA2 0.535 4.495 3.960 -0.000 0.000 0.301 45 G HA3 0.535 4.495 3.960 -0.000 0.000 0.301 45 G C -1.562 173.333 174.900 -0.008 0.000 1.339 45 G CA -0.434 44.664 45.100 -0.004 0.000 0.803 45 G HN 0.357 nan 8.290 nan 0.000 0.482 46 T N 0.394 114.944 114.554 -0.006 0.000 2.848 46 T HA 0.503 4.852 4.350 -0.000 0.000 0.285 46 T C 0.024 174.720 174.700 -0.005 0.000 0.995 46 T CA -0.321 61.775 62.100 -0.008 0.000 0.970 46 T CB 1.726 70.589 68.868 -0.007 0.000 0.976 46 T HN 0.580 nan 8.240 nan 0.000 0.441 47 V N 3.914 123.824 119.914 -0.007 0.000 2.493 47 V HA 0.059 4.179 4.120 -0.000 0.000 0.292 47 V C 1.612 177.706 176.094 0.000 0.000 1.016 47 V CA 0.283 62.582 62.300 -0.002 0.000 1.097 47 V CB 0.610 32.433 31.823 -0.000 0.000 0.947 47 V HN 0.923 nan 8.190 nan 0.000 0.479 48 E N 3.122 123.322 120.200 0.001 0.000 2.166 48 E HA 0.018 4.368 4.350 -0.000 0.000 0.192 48 E C 0.629 177.229 176.600 0.001 0.000 0.967 48 E CA 0.970 57.370 56.400 0.000 0.000 0.840 48 E CB 0.743 30.442 29.700 -0.000 0.000 0.795 48 E HN 0.858 nan 8.360 nan 0.000 0.470 49 S N -1.574 114.127 115.700 0.001 0.000 2.547 49 S HA 0.595 5.065 4.470 -0.000 0.000 0.270 49 S C 0.130 174.734 174.600 0.007 0.000 1.150 49 S CA -0.335 57.866 58.200 0.002 0.000 0.850 49 S CB 1.626 64.823 63.200 -0.005 0.000 1.118 49 S HN 0.408 nan 8.310 nan 0.000 0.461 53 G N 2.483 110.500 108.800 -1.305 0.000 2.672 53 G HA2 0.629 4.589 3.960 -0.000 0.000 0.292 53 G HA3 0.629 4.589 3.960 -0.000 0.000 0.292 53 G C -1.052 173.542 174.900 -0.511 0.000 1.375 53 G CA -1.032 43.540 45.100 -0.880 0.000 0.890 53 G HN 0.625 nan 8.290 nan 0.000 0.476 54 V N 0.944 120.747 119.914 -0.185 0.000 2.617 54 V HA 0.368 4.488 4.120 -0.000 0.000 0.304 54 V C 1.713 177.847 176.094 0.067 0.000 1.040 54 V CA 2.112 64.392 62.300 -0.034 0.000 1.149 54 V CB 0.564 32.386 31.823 -0.002 0.000 0.914 54 V HN 2.127 nan 8.190 nan 0.000 0.487 55 G N 4.108 112.983 108.800 0.125 0.000 2.195 55 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.246 55 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.246 55 G C 0.155 175.253 174.900 0.330 0.000 0.984 55 G CA -0.017 45.201 45.100 0.196 0.000 0.633 55 G HN 0.529 nan 8.290 nan 0.000 0.525 56 F N 1.020 120.998 119.950 0.048 0.000 2.440 56 F HA 0.457 4.984 4.527 -0.000 0.000 0.323 56 F C 1.238 177.080 175.800 0.071 0.000 1.192 56 F CA -0.326 57.711 58.000 0.060 0.000 1.252 56 F CB 0.614 39.648 39.000 0.057 0.000 1.214 56 F HN -0.166 nan 8.300 nan 0.000 0.578 57 K N 1.157 121.706 120.400 0.249 0.000 2.185 57 K HA 0.453 4.773 4.320 -0.000 0.000 0.269 57 K C -1.259 175.477 176.600 0.225 0.000 0.987 57 K CA -0.671 55.725 56.287 0.181 0.000 0.865 57 K CB 1.998 34.563 32.500 0.109 0.000 1.090 57 K HN 0.230 nan 8.250 nan 0.000 0.450 58 V N 3.589 123.601 119.914 0.163 0.000 2.350 58 V HA 0.168 4.288 4.120 -0.000 0.000 0.276 58 V C 0.003 176.176 176.094 0.132 0.000 1.028 58 V CA -0.748 61.644 62.300 0.153 0.000 0.860 58 V CB 1.012 32.898 31.823 0.104 0.000 0.990 58 V HN 0.633 nan 8.190 nan 0.000 0.453 59 K N 4.164 124.670 120.400 0.176 0.000 2.262 59 K HA 0.475 4.795 4.320 -0.000 0.000 0.288 59 K C 0.566 177.218 176.600 0.086 0.000 1.090 59 K CA -0.099 56.260 56.287 0.119 0.000 0.918 59 K CB 0.325 32.934 32.500 0.181 0.000 1.139 59 K HN 0.893 nan 8.250 nan 0.000 0.462 60 G N 3.674 112.507 108.800 0.054 0.000 2.522 60 G HA2 0.207 4.167 3.960 -0.000 0.000 0.304 60 G HA3 0.207 4.167 3.960 -0.000 0.000 0.304 60 G C -1.793 173.126 174.900 0.031 0.000 1.210 60 G CA -1.398 43.727 45.100 0.042 0.000 0.960 60 G HN 0.433 nan 8.290 nan 0.000 0.497 61 P HA -0.004 nan 4.420 nan 0.000 0.217 61 P C 1.525 178.833 177.300 0.013 0.000 1.150 61 P CA 1.288 64.400 63.100 0.019 0.000 0.832 61 P CB 0.384 32.094 31.700 0.017 0.000 0.787 62 S N -2.222 113.486 115.700 0.012 0.000 2.559 62 S HA 0.447 4.917 4.470 -0.000 0.000 0.226 62 S C 0.809 175.412 174.600 0.005 0.000 1.030 62 S CA 0.221 58.425 58.200 0.007 0.000 0.956 62 S CB 0.854 64.059 63.200 0.007 0.000 0.900 62 S HN 0.277 nan 8.310 nan 0.000 0.510 63 G N 0.623 109.428 108.800 0.008 0.000 2.600 63 G HA2 0.665 4.625 3.960 -0.000 0.000 0.293 63 G HA3 0.665 4.625 3.960 -0.000 0.000 0.293 63 G C -1.978 172.928 174.900 0.010 0.000 1.408 63 G CA -0.707 44.397 45.100 0.006 0.000 0.782 63 G HN 0.151 nan 8.290 nan 0.000 0.482 64 I N 0.819 121.392 120.570 0.006 0.000 2.389 64 I HA 0.593 4.763 4.170 -0.000 0.000 0.288 64 I C 0.723 176.854 176.117 0.023 0.000 0.999 64 I CA -0.391 60.916 61.300 0.012 0.000 1.129 64 I CB 2.082 40.075 38.000 -0.012 0.000 1.288 64 I HN 0.662 nan 8.210 nan 0.000 0.444 65 G N 3.379 112.203 108.800 0.041 0.000 2.597 65 G HA2 0.745 4.705 3.960 -0.000 0.000 0.317 65 G HA3 0.745 4.705 3.960 -0.000 0.000 0.317 65 G C -0.796 174.141 174.900 0.062 0.000 1.230 65 G CA -0.865 44.262 45.100 0.045 0.000 0.996 65 G HN 0.707 nan 8.290 nan 0.000 0.490 66 G N -0.704 108.131 108.800 0.059 0.000 2.461 66 G HA2 0.526 4.486 3.960 -0.000 0.000 0.323 66 G HA3 0.526 4.486 3.960 -0.000 0.000 0.323 66 G C -0.365 174.579 174.900 0.073 0.000 1.229 66 G CA -0.721 44.424 45.100 0.076 0.000 0.941 66 G HN 0.621 nan 8.290 nan 0.000 0.477 67 I N 2.664 123.290 120.570 0.093 0.000 2.452 67 I HA 0.030 4.200 4.170 -0.000 0.000 0.287 67 I C 0.919 177.066 176.117 0.049 0.000 1.079 67 I CA -0.214 61.125 61.300 0.065 0.000 1.387 67 I CB 1.583 39.618 38.000 0.059 0.000 1.404 67 I HN 0.207 nan 8.210 nan 0.000 0.522 68 V N 6.334 126.267 119.914 0.032 0.000 2.949 68 V HA 0.160 4.280 4.120 -0.000 0.000 0.245 68 V C 0.745 176.847 176.094 0.013 0.000 1.086 68 V CA 0.761 63.076 62.300 0.025 0.000 1.097 68 V CB 0.090 31.926 31.823 0.022 0.000 0.762 68 V HN 0.758 nan 8.190 nan 0.000 0.470 69 R N -0.561 119.942 120.500 0.005 0.000 2.629 69 R HA 0.565 4.905 4.340 -0.000 0.000 0.266 69 R C -2.132 174.158 176.300 -0.017 0.000 1.051 69 R CA -0.545 55.551 56.100 -0.006 0.000 0.895 69 R CB 1.984 32.281 30.300 -0.005 0.000 1.246 69 R HN 0.178 nan 8.270 nan 0.000 0.459 70 I N 2.288 122.840 120.570 -0.030 0.000 2.533 70 I HA 0.381 4.551 4.170 -0.000 0.000 0.290 70 I C -0.674 175.413 176.117 -0.050 0.000 1.056 70 I CA -0.715 60.559 61.300 -0.044 0.000 1.057 70 I CB 2.362 40.323 38.000 -0.065 0.000 1.240 70 I HN 0.503 nan 8.210 nan 0.000 0.423 71 E N 5.372 125.544 120.200 -0.047 0.000 2.266 71 E HA 0.594 4.944 4.350 -0.000 0.000 0.268 71 E C -1.032 175.534 176.600 -0.056 0.000 0.879 71 E CA -1.021 55.349 56.400 -0.049 0.000 0.762 71 E CB 3.403 33.082 29.700 -0.035 0.000 1.199 71 E HN 0.396 nan 8.360 nan 0.000 0.422 72 R N 2.131 122.592 120.500 -0.065 0.000 2.538 72 R HA 0.222 4.562 4.340 -0.000 0.000 0.292 72 R C -1.000 175.266 176.300 -0.057 0.000 1.008 72 R CA -0.329 55.730 56.100 -0.068 0.000 0.896 72 R CB 0.582 30.825 30.300 -0.096 0.000 1.187 72 R HN 0.730 nan 8.270 nan 0.000 0.440 73 N N 2.270 120.943 118.700 -0.045 0.000 2.714 73 N HA -0.308 4.432 4.740 -0.000 0.000 0.252 73 N C -0.098 175.392 175.510 -0.034 0.000 1.014 73 N CA 1.033 54.061 53.050 -0.037 0.000 0.735 73 N CB -0.860 37.603 38.487 -0.039 0.000 0.924 73 N HN 0.980 nan 8.380 nan 0.000 0.540 74 R N -1.804 118.677 120.500 -0.031 0.000 3.641 74 R HA -0.247 4.093 4.340 -0.000 0.000 0.286 74 R C -0.036 176.247 176.300 -0.030 0.000 1.153 74 R CA 2.042 58.126 56.100 -0.027 0.000 0.775 74 R CB -2.462 27.826 30.300 -0.021 0.000 1.215 74 R HN 0.666 nan 8.270 nan 0.000 0.474 75 E N -0.049 120.128 120.200 -0.038 0.000 2.256 75 E HA 0.459 4.809 4.350 -0.000 0.000 0.268 75 E C -0.684 175.886 176.600 -0.049 0.000 0.877 75 E CA -0.795 55.580 56.400 -0.041 0.000 0.757 75 E CB 1.380 31.051 29.700 -0.048 0.000 1.183 75 E HN 0.392 nan 8.360 nan 0.000 0.418 76 K N 3.403 123.778 120.400 -0.041 0.000 2.451 76 K HA 0.269 4.589 4.320 -0.000 0.000 0.280 76 K C -0.474 176.089 176.600 -0.062 0.000 1.020 76 K CA -0.163 56.098 56.287 -0.043 0.000 1.008 76 K CB 0.231 32.714 32.500 -0.029 0.000 0.917 76 K HN 0.387 nan 8.250 nan 0.000 0.478 77 V N 0.761 120.627 119.914 -0.080 0.000 3.040 77 V HA 0.380 4.499 4.120 -0.000 0.000 0.312 77 V C 0.248 176.288 176.094 -0.089 0.000 1.115 77 V CA -0.712 61.515 62.300 -0.121 0.000 0.998 77 V CB 1.933 33.630 31.823 -0.209 0.000 1.042 77 V HN 0.771 nan 8.190 nan 0.000 0.433 78 E N 1.302 121.465 120.200 -0.062 0.000 2.340 78 E HA 0.249 4.599 4.350 -0.000 0.000 0.194 78 E C -0.015 176.633 176.600 0.080 0.000 0.996 78 E CA 1.067 57.489 56.400 0.037 0.000 0.869 78 E CB 0.424 30.201 29.700 0.130 0.000 0.835 78 E HN 0.807 nan 8.360 nan 0.000 0.493 79 F N -1.419 118.462 119.950 -0.117 0.000 2.686 79 F HA 0.772 5.299 4.527 -0.000 0.000 0.311 79 F C -1.348 174.383 175.800 -0.115 0.000 1.128 79 F CA -1.522 56.381 58.000 -0.163 0.000 0.946 79 F CB 1.138 40.035 39.000 -0.171 0.000 1.336 79 F HN -0.191 nan 8.300 nan 0.000 0.457 80 A N 1.959 124.754 122.820 -0.041 0.000 2.539 80 A HA 0.876 5.196 4.320 -0.000 0.000 0.296 80 A C -1.233 176.383 177.584 0.053 0.000 1.073 80 A CA -0.642 51.333 52.037 -0.103 0.000 0.700 80 A CB 1.616 20.554 19.000 -0.104 0.000 1.296 80 A HN 1.366 nan 8.150 nan 0.000 0.405 81 I N -1.541 119.050 120.570 0.034 0.000 3.206 81 I HA 0.875 5.045 4.170 -0.000 0.000 0.313 81 I C 0.456 176.589 176.117 0.026 0.000 1.103 81 I CA -1.333 60.010 61.300 0.070 0.000 0.985 81 I CB 1.871 39.940 38.000 0.116 0.000 1.240 81 I HN 0.912 nan 8.210 nan 0.000 0.464 82 A N 1.942 124.779 122.820 0.028 0.000 2.584 82 A HA 0.379 4.699 4.320 -0.000 0.000 0.239 82 A C 1.346 178.934 177.584 0.006 0.000 1.043 82 A CA 0.993 53.038 52.037 0.014 0.000 0.756 82 A CB -1.204 17.805 19.000 0.015 0.000 0.963 82 A HN 2.055 nan 8.150 nan 0.000 0.511 83 G N 2.047 110.846 108.800 -0.001 0.000 2.217 83 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.246 83 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.246 83 G C -0.067 174.824 174.900 -0.014 0.000 0.990 83 G CA 0.313 45.409 45.100 -0.006 0.000 0.627 83 G HN 0.850 nan 8.290 nan 0.000 0.522 84 D N 0.678 121.066 120.400 -0.020 0.000 2.348 84 D HA 0.434 5.074 4.640 -0.000 0.000 0.253 84 D C 0.705 176.987 176.300 -0.030 0.000 1.161 84 D CA -0.059 53.920 54.000 -0.034 0.000 0.876 84 D CB 0.912 41.680 40.800 -0.054 0.000 1.160 84 D HN 0.472 nan 8.370 nan 0.000 0.459 85 R N 3.285 123.766 120.500 -0.031 0.000 2.229 85 R HA 0.518 4.858 4.340 -0.000 0.000 0.328 85 R C -0.367 175.913 176.300 -0.033 0.000 1.009 85 R CA -0.437 55.647 56.100 -0.026 0.000 0.864 85 R CB 0.196 30.484 30.300 -0.021 0.000 1.085 85 R HN 0.573 nan 8.270 nan 0.000 0.453 86 I N 0.021 120.573 120.570 -0.030 0.000 3.074 86 I HA 0.692 4.862 4.170 -0.000 0.000 0.310 86 I C -0.372 175.730 176.117 -0.025 0.000 1.153 86 I CA -1.366 59.913 61.300 -0.035 0.000 0.993 86 I CB 2.382 40.355 38.000 -0.044 0.000 1.237 86 I HN 0.611 nan 8.210 nan 0.000 0.443 87 G N 3.409 112.194 108.800 -0.026 0.000 2.371 87 G HA2 0.753 4.712 3.960 -0.000 0.000 0.326 87 G HA3 0.753 4.712 3.960 -0.000 0.000 0.326 87 G C -1.024 173.865 174.900 -0.018 0.000 1.127 87 G CA -0.696 44.393 45.100 -0.018 0.000 0.885 87 G HN 0.585 nan 8.290 nan 0.000 0.477 88 I N 0.771 121.336 120.570 -0.010 0.000 2.498 88 I HA 0.286 4.456 4.170 -0.000 0.000 0.290 88 I C -0.121 175.997 176.117 0.002 0.000 1.032 88 I CA -0.631 60.666 61.300 -0.005 0.000 1.073 88 I CB 2.534 40.534 38.000 0.001 0.000 1.251 88 I HN 0.307 nan 8.210 nan 0.000 0.426 89 S N 6.260 121.962 115.700 0.003 0.000 2.480 89 S HA 0.647 5.116 4.470 -0.000 0.000 0.286 89 S C -0.259 174.351 174.600 0.017 0.000 1.180 89 S CA -0.548 57.657 58.200 0.009 0.000 1.075 89 S CB 1.082 64.286 63.200 0.007 0.000 0.996 89 S HN 0.332 nan 8.310 nan 0.000 0.487 90 I N 2.052 122.634 120.570 0.020 0.000 2.525 90 I HA 0.430 4.600 4.170 -0.000 0.000 0.301 90 I C -0.037 176.095 176.117 0.025 0.000 0.992 90 I CA -0.724 60.593 61.300 0.028 0.000 1.162 90 I CB 1.794 39.813 38.000 0.032 0.000 1.332 90 I HN 0.474 nan 8.210 nan 0.000 0.458 91 E N 3.354 123.572 120.200 0.030 0.000 2.151 91 E HA 0.666 5.016 4.350 -0.000 0.000 0.275 91 E C -0.356 176.260 176.600 0.025 0.000 0.936 91 E CA -0.096 56.319 56.400 0.026 0.000 0.777 91 E CB 1.526 31.242 29.700 0.027 0.000 1.108 91 E HN 0.803 nan 8.360 nan 0.000 0.401 92 G N 3.104 111.916 108.800 0.020 0.000 2.650 92 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.686 92 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.686 92 G C -1.085 173.825 174.900 0.017 0.000 1.205 92 G CA -0.823 44.288 45.100 0.017 0.000 0.781 92 G HN 0.508 nan 8.290 nan 0.000 0.648 93 K N 0.322 120.730 120.400 0.013 0.000 2.276 93 K HA 0.509 4.829 4.320 -0.000 0.000 0.285 93 K C 1.519 178.128 176.600 0.014 0.000 1.062 93 K CA -0.104 56.191 56.287 0.013 0.000 0.918 93 K CB 0.729 33.235 32.500 0.009 0.000 1.055 93 K HN 0.607 nan 8.250 nan 0.000 0.477 94 I N -0.592 119.988 120.570 0.017 0.000 4.018 94 I HA 0.354 4.524 4.170 -0.000 0.000 0.337 94 I C 0.689 176.817 176.117 0.017 0.000 1.327 94 I CA -0.385 60.926 61.300 0.020 0.000 1.100 94 I CB 0.319 38.336 38.000 0.028 0.000 1.025 94 I HN 0.686 nan 8.210 nan 0.000 0.396 95 G N 1.516 110.325 108.800 0.014 0.000 2.610 95 G HA2 0.051 4.011 3.960 -0.000 0.000 0.304 95 G HA3 0.051 4.011 3.960 -0.000 0.000 0.304 95 G C -0.270 174.638 174.900 0.013 0.000 1.309 95 G CA -0.363 44.745 45.100 0.012 0.000 0.906 95 G HN 0.586 nan 8.290 nan 0.000 0.521 96 K N -0.548 119.859 120.400 0.012 0.000 2.338 96 K HA 0.660 4.980 4.320 -0.000 0.000 0.290 96 K C 0.319 176.927 176.600 0.013 0.000 1.069 96 K CA 0.335 56.629 56.287 0.011 0.000 0.941 96 K CB 0.941 33.446 32.500 0.009 0.000 1.023 96 K HN 1.712 nan 8.250 nan 0.000 0.477 97 V N 3.832 123.754 119.914 0.014 0.000 2.532 97 V HA 0.513 4.633 4.120 -0.000 0.000 0.295 97 V C -0.024 176.077 176.094 0.012 0.000 1.041 97 V CA -0.991 61.318 62.300 0.015 0.000 0.926 97 V CB 1.637 33.470 31.823 0.017 0.000 0.992 97 V HN 0.869 nan 8.190 nan 0.000 0.457 98 K N 2.506 122.913 120.400 0.012 0.000 2.375 98 K HA 0.405 4.725 4.320 -0.000 0.000 0.249 98 K C -0.553 176.052 176.600 0.009 0.000 0.942 98 K CA -1.102 55.191 56.287 0.009 0.000 0.806 98 K CB 2.542 35.047 32.500 0.009 0.000 1.227 98 K HN 0.657 nan 8.250 nan 0.000 0.430 99 K N 0.334 120.738 120.400 0.007 0.000 2.511 99 K HA -0.124 4.196 4.320 -0.000 0.000 0.277 99 K C 0.746 177.349 176.600 0.006 0.000 1.025 99 K CA 1.827 58.118 56.287 0.006 0.000 1.112 99 K CB -0.226 32.277 32.500 0.004 0.000 0.859 99 K HN 0.816 nan 8.250 nan 0.000 0.485 100 G N 3.050 111.854 108.800 0.006 0.000 2.234 100 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.235 100 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.235 100 G C -0.372 174.533 174.900 0.009 0.000 0.997 100 G CA 0.128 45.232 45.100 0.007 0.000 0.623 100 G HN 0.739 nan 8.290 nan 0.000 0.514 101 D N 0.392 120.799 120.400 0.011 0.000 2.423 101 D HA 0.427 5.067 4.640 -0.000 0.000 0.238 101 D C 0.443 176.752 176.300 0.015 0.000 1.142 101 D CA 0.263 54.271 54.000 0.014 0.000 0.884 101 D CB 1.673 42.484 40.800 0.017 0.000 1.199 101 D HN 0.206 nan 8.370 nan 0.000 0.438 102 V N 3.378 123.302 119.914 0.017 0.000 2.334 102 V HA 0.226 4.346 4.120 -0.000 0.000 0.281 102 V C 0.252 176.361 176.094 0.024 0.000 1.016 102 V CA -0.672 61.638 62.300 0.016 0.000 0.832 102 V CB 0.919 32.749 31.823 0.012 0.000 0.999 102 V HN 0.292 nan 8.190 nan 0.000 0.439 103 L N 4.843 126.083 121.223 0.027 0.000 2.292 103 L HA 0.460 4.800 4.340 -0.000 0.000 0.284 103 L C 0.488 177.381 176.870 0.038 0.000 1.065 103 L CA -0.270 54.596 54.840 0.043 0.000 0.806 103 L CB 1.030 43.117 42.059 0.047 0.000 1.175 103 L HN 0.606 nan 8.230 nan 0.000 0.431 104 E N 3.841 124.076 120.200 0.059 0.000 2.259 104 E HA 0.431 4.781 4.350 -0.000 0.000 0.281 104 E C -0.921 175.697 176.600 0.031 0.000 1.027 104 E CA -0.308 56.093 56.400 0.003 0.000 0.838 104 E CB 1.672 31.397 29.700 0.042 0.000 1.066 104 E HN 0.363 nan 8.360 nan 0.000 0.401 105 I N 3.032 123.538 120.570 -0.107 0.000 2.465 105 I HA 0.264 4.434 4.170 -0.000 0.000 0.291 105 I C -1.099 174.935 176.117 -0.138 0.000 1.014 105 I CA -0.552 60.769 61.300 0.034 0.000 1.093 105 I CB 0.966 39.042 38.000 0.127 0.000 1.267 105 I HN 0.441 nan 8.210 nan 0.000 0.431 106 Y N 4.201 124.530 120.300 0.050 0.000 2.364 106 Y HA 0.240 4.790 4.550 -0.000 0.000 0.340 106 Y C 1.044 176.725 175.900 -0.364 0.000 0.975 106 Y CA -0.433 57.609 58.100 -0.097 0.000 1.089 106 Y CB 1.923 40.338 38.460 -0.075 0.000 1.192 106 Y HN 0.590 nan 8.280 nan 0.000 0.454 107 Q N 1.584 121.064 119.800 -0.533 0.000 2.061 107 Q HA -0.114 4.226 4.340 -0.000 0.000 0.204 107 Q C 0.089 175.748 176.000 -0.568 0.000 0.984 107 Q CA 2.057 57.169 55.803 -1.152 0.000 0.846 107 Q CB 0.243 28.571 28.738 -0.683 0.000 0.902 107 Q HN 0.855 nan 8.270 nan 0.000 0.421 108 T N 0.000 114.417 114.554 -0.228 0.000 3.816 108 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 108 T CA 0.000 62.033 62.100 -0.111 0.000 1.349 108 T CB 0.000 68.813 68.868 -0.091 0.000 0.612 108 T HN 0.000 nan 8.240 nan 0.000 0.658