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 2j1k_1_B DATA FIRST_RESID 17 DATA SEQUENCE ARSLSITTPE EMIEKAKGET AYLPcKFTLS PEDQGPLDIE WLISPAXXXK DATA SEQUENCE VDQVIILYSG DKIYDDYYPD LKGRVHFTSN DLKSGDASIN VXXXXXXDIG DATA SEQUENCE TYQcKVKKAP GVANKKIHLV VL 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 17 A HA 0.000 nan 4.320 nan 0.000 0.244 17 A C 0.000 177.596 177.584 0.020 0.000 1.274 17 A CA 0.000 52.050 52.037 0.022 0.000 0.836 17 A CB 0.000 19.018 19.000 0.031 0.000 0.831 18 R N 0.704 121.214 120.500 0.017 0.000 2.254 18 R HA 0.169 4.509 4.340 0.000 0.000 0.195 18 R C 0.480 176.789 176.300 0.015 0.000 0.957 18 R CA 1.294 57.402 56.100 0.014 0.000 1.024 18 R CB 0.322 30.629 30.300 0.010 0.000 0.952 18 R HN 0.960 nan 8.270 nan 0.000 0.484 19 S N -0.430 115.281 115.700 0.018 0.000 2.570 19 S HA 0.248 4.718 4.470 0.000 0.000 0.270 19 S C -0.953 173.664 174.600 0.027 0.000 1.149 19 S CA -1.090 57.120 58.200 0.017 0.000 0.837 19 S CB 1.522 64.727 63.200 0.009 0.000 1.124 19 S HN 0.021 nan 8.310 nan 0.000 0.465 20 L N 2.919 124.156 121.223 0.023 0.000 2.513 20 L HA 0.587 4.927 4.340 0.000 0.000 0.272 20 L C -0.104 176.783 176.870 0.027 0.000 1.187 20 L CA 1.175 56.035 54.840 0.033 0.000 0.895 20 L CB -0.086 41.970 42.059 -0.006 0.000 1.147 20 L HN 1.046 nan 8.230 nan 0.000 0.483 21 S N 4.797 120.534 115.700 0.061 0.000 2.537 21 S HA 0.696 5.167 4.470 0.000 0.000 0.270 21 S C -0.665 173.988 174.600 0.089 0.000 1.142 21 S CA -0.972 57.257 58.200 0.049 0.000 0.870 21 S CB 0.841 64.064 63.200 0.037 0.000 1.112 21 S HN 0.511 nan 8.310 nan 0.000 0.466 22 I N 1.853 122.459 120.570 0.060 0.000 2.412 22 I HA 0.329 4.499 4.170 0.000 0.000 0.296 22 I C 0.031 176.178 176.117 0.051 0.000 0.987 22 I CA -0.577 60.770 61.300 0.078 0.000 1.180 22 I CB 2.003 40.023 38.000 0.034 0.000 1.340 22 I HN 0.651 nan 8.210 nan 0.000 0.455 23 T N 4.038 118.626 114.554 0.057 0.000 2.752 23 T HA 0.114 4.464 4.350 0.000 0.000 0.295 23 T C -0.081 174.638 174.700 0.033 0.000 0.923 23 T CA 0.086 62.209 62.100 0.038 0.000 1.112 23 T CB -0.044 68.844 68.868 0.034 0.000 0.884 23 T HN 0.817 nan 8.240 nan 0.000 0.525 24 T N 5.329 119.898 114.554 0.024 0.000 2.626 24 T HA -0.074 4.276 4.350 0.000 0.000 0.494 24 T C -2.172 172.533 174.700 0.009 0.000 0.803 24 T CA -0.336 61.776 62.100 0.020 0.000 2.618 24 T CB -0.513 68.371 68.868 0.027 0.000 1.693 24 T HN 0.474 nan 8.240 nan 0.000 0.539 25 P HA 0.422 nan 4.420 nan 0.000 0.258 25 P C -0.050 177.232 177.300 -0.031 0.000 1.416 25 P CA 0.427 63.511 63.100 -0.026 0.000 0.927 25 P CB 0.475 32.159 31.700 -0.026 0.000 1.444 26 E N 0.053 120.246 120.200 -0.011 0.000 2.551 26 E HA 0.266 4.616 4.350 0.000 0.000 0.321 26 E C -1.429 175.186 176.600 0.027 0.000 0.975 26 E CA -0.308 56.092 56.400 0.001 0.000 0.784 26 E CB 0.821 30.542 29.700 0.035 0.000 1.493 26 E HN -0.018 nan 8.360 nan 0.000 0.385 27 E N 3.939 124.144 120.200 0.008 0.000 2.336 27 E HA 0.568 4.918 4.350 0.000 0.000 0.267 27 E C -0.996 175.656 176.600 0.088 0.000 0.906 27 E CA -0.846 55.579 56.400 0.043 0.000 0.781 27 E CB 1.331 31.046 29.700 0.026 0.000 1.261 27 E HN 0.395 nan 8.360 nan 0.000 0.436 28 M N 3.457 123.120 119.600 0.104 0.000 2.321 28 M HA 0.494 4.974 4.480 0.000 0.000 0.315 28 M C -1.038 175.311 176.300 0.081 0.000 1.052 28 M CA -0.680 54.697 55.300 0.129 0.000 0.936 28 M CB 1.555 34.229 32.600 0.123 0.000 1.639 28 M HN 0.533 nan 8.290 nan 0.000 0.433 29 I N 2.044 122.663 120.570 0.081 0.000 2.686 29 I HA 0.398 4.568 4.170 0.000 0.000 0.295 29 I C -0.914 175.234 176.117 0.052 0.000 1.114 29 I CA -0.515 60.813 61.300 0.048 0.000 1.038 29 I CB 2.740 40.748 38.000 0.014 0.000 1.238 29 I HN 0.639 nan 8.210 nan 0.000 0.420 30 E N 5.655 125.877 120.200 0.038 0.000 2.304 30 E HA 0.488 4.838 4.350 0.000 0.000 0.277 30 E C -1.469 175.146 176.600 0.024 0.000 0.898 30 E CA -1.060 55.361 56.400 0.036 0.000 0.764 30 E CB 2.819 32.542 29.700 0.039 0.000 1.216 30 E HN 0.273 nan 8.360 nan 0.000 0.419 31 K N 0.566 120.977 120.400 0.020 0.000 2.433 31 K HA 0.720 5.040 4.320 0.000 0.000 0.252 31 K C -0.528 176.081 176.600 0.016 0.000 1.015 31 K CA -0.925 55.370 56.287 0.013 0.000 0.860 31 K CB 1.947 34.448 32.500 0.003 0.000 1.359 31 K HN 0.550 nan 8.250 nan 0.000 0.452 32 A N 0.867 123.695 122.820 0.012 0.000 2.287 32 A HA 0.236 4.556 4.320 0.000 0.000 0.273 32 A C 0.040 177.633 177.584 0.015 0.000 1.091 32 A CA -0.222 51.823 52.037 0.013 0.000 0.817 32 A CB 0.245 19.252 19.000 0.010 0.000 1.069 32 A HN 0.565 nan 8.150 nan 0.000 0.492 33 K N 0.003 120.412 120.400 0.017 0.000 2.416 33 K HA 0.331 4.651 4.320 0.000 0.000 0.283 33 K C 0.995 177.604 176.600 0.015 0.000 1.037 33 K CA 1.097 57.395 56.287 0.019 0.000 0.995 33 K CB -0.102 32.410 32.500 0.019 0.000 0.938 33 K HN 1.566 nan 8.250 nan 0.000 0.475 34 G N 3.135 111.944 108.800 0.016 0.000 2.194 34 G HA2 -0.225 3.735 3.960 0.000 0.000 0.236 34 G HA3 -0.225 3.735 3.960 0.000 0.000 0.236 34 G C -0.082 174.822 174.900 0.008 0.000 0.987 34 G CA 0.077 45.185 45.100 0.012 0.000 0.635 34 G HN 0.669 nan 8.290 nan 0.000 0.520 35 E N 0.346 120.550 120.200 0.006 0.000 2.322 35 E HA 0.562 4.912 4.350 0.000 0.000 0.257 35 E C -0.279 176.319 176.600 -0.004 0.000 1.155 35 E CA -0.023 56.378 56.400 0.001 0.000 0.936 35 E CB 0.733 30.434 29.700 0.001 0.000 1.130 35 E HN 0.152 nan 8.360 nan 0.000 0.465 36 T N 0.670 115.219 114.554 -0.008 0.000 2.797 36 T HA 0.562 4.912 4.350 0.000 0.000 0.279 36 T C -0.614 174.077 174.700 -0.015 0.000 0.991 36 T CA -0.740 61.352 62.100 -0.014 0.000 0.979 36 T CB 1.478 70.340 68.868 -0.010 0.000 0.943 36 T HN 0.510 nan 8.240 nan 0.000 0.444 37 A N 2.297 125.094 122.820 -0.038 0.000 2.330 37 A HA 0.748 5.068 4.320 0.000 0.000 0.329 37 A C -1.550 176.025 177.584 -0.016 0.000 1.135 37 A CA -0.740 51.274 52.037 -0.038 0.000 0.817 37 A CB 0.961 19.901 19.000 -0.100 0.000 1.269 37 A HN 0.853 nan 8.150 nan 0.000 0.469 38 Y N 2.289 122.510 120.300 -0.131 0.000 2.575 38 Y HA 0.541 5.091 4.550 0.000 0.000 0.326 38 Y C -1.128 174.688 175.900 -0.139 0.000 0.979 38 Y CA -0.925 57.095 58.100 -0.133 0.000 1.286 38 Y CB 0.665 39.078 38.460 -0.078 0.000 1.093 38 Y HN 0.501 nan 8.280 nan 0.000 0.501 39 L N 9.089 129.974 121.223 -0.564 0.000 2.283 39 L HA 0.439 4.779 4.340 0.000 0.000 0.287 39 L C -2.342 174.179 176.870 -0.582 0.000 1.073 39 L CA -1.819 52.714 54.840 -0.512 0.000 0.822 39 L CB 0.610 42.304 42.059 -0.607 0.000 1.186 39 L HN 0.454 nan 8.230 nan 0.000 0.436 40 P HA 0.221 nan 4.420 nan 0.000 0.290 40 P C -1.033 176.357 177.300 0.150 0.000 1.275 40 P CA -0.696 62.256 63.100 -0.247 0.000 0.841 40 P CB 1.997 33.585 31.700 -0.186 0.000 1.042 41 c N 3.682 122.419 118.600 0.227 0.000 3.220 41 c HA 0.445 5.015 4.570 0.000 0.000 0.352 41 c C -0.947 173.285 174.090 0.237 0.000 1.031 41 c CA -0.530 55.948 56.329 0.248 0.000 1.338 41 c CB -0.771 41.932 42.510 0.322 0.000 1.763 41 c HN 0.463 nan 8.230 nan 0.000 0.548 42 K N 4.219 124.702 120.400 0.138 0.000 2.206 42 K HA 0.808 5.128 4.320 0.000 0.000 0.264 42 K C -0.463 176.183 176.600 0.077 0.000 0.967 42 K CA -0.120 56.189 56.287 0.036 0.000 0.844 42 K CB 0.960 33.453 32.500 -0.012 0.000 1.099 42 K HN 0.607 nan 8.250 nan 0.000 0.441 43 F N -1.166 118.795 119.950 0.018 0.000 2.593 43 F HA 0.726 5.253 4.527 0.000 0.000 0.320 43 F C -0.335 175.468 175.800 0.005 0.000 1.060 43 F CA -1.073 56.930 58.000 0.005 0.000 0.940 43 F CB 1.568 40.567 39.000 -0.002 0.000 1.268 43 F HN 0.354 nan 8.300 nan 0.000 0.475 44 T N 1.060 115.734 114.554 0.201 0.000 2.840 44 T HA 0.642 4.992 4.350 0.000 0.000 0.287 44 T C -0.442 174.364 174.700 0.178 0.000 0.991 44 T CA -0.723 61.448 62.100 0.119 0.000 0.964 44 T CB 0.791 69.689 68.868 0.049 0.000 0.954 44 T HN 0.802 nan 8.240 nan 0.000 0.438 45 L N 2.112 123.447 121.223 0.188 0.000 2.475 45 L HA 0.652 4.992 4.340 0.000 0.000 0.212 45 L C 0.991 177.909 176.870 0.079 0.000 1.204 45 L CA -0.761 54.166 54.840 0.146 0.000 0.843 45 L CB 0.470 42.620 42.059 0.150 0.000 1.360 45 L HN 0.839 nan 8.230 nan 0.000 0.527 46 S N -1.557 114.178 115.700 0.057 0.000 2.595 46 S HA 0.479 4.949 4.470 0.000 0.000 0.281 46 S C -2.079 172.539 174.600 0.031 0.000 1.117 46 S CA -1.384 56.839 58.200 0.037 0.000 0.873 46 S CB 1.707 64.924 63.200 0.028 0.000 1.108 46 S HN 0.340 nan 8.310 nan 0.000 0.477 47 P HA -0.177 nan 4.420 nan 0.000 0.214 47 P C 0.884 178.195 177.300 0.019 0.000 1.172 47 P CA 1.632 64.744 63.100 0.020 0.000 0.925 47 P CB -0.152 31.557 31.700 0.015 0.000 0.793 48 E N -0.080 120.129 120.200 0.015 0.000 2.403 48 E HA -0.030 4.320 4.350 0.000 0.000 0.188 48 E C -0.543 176.064 176.600 0.011 0.000 1.056 48 E CA 0.126 56.533 56.400 0.012 0.000 0.892 48 E CB -1.043 28.662 29.700 0.008 0.000 1.049 48 E HN 0.133 nan 8.360 nan 0.000 0.465 49 D N 2.250 122.659 120.400 0.015 0.000 2.545 49 D HA 0.053 4.693 4.640 0.000 0.000 0.227 49 D C 0.332 176.642 176.300 0.017 0.000 1.150 49 D CA 0.145 54.153 54.000 0.014 0.000 1.046 49 D CB 0.440 41.252 40.800 0.019 0.000 1.098 49 D HN 0.316 nan 8.370 nan 0.000 0.502 50 Q N 0.100 119.907 119.800 0.013 0.000 2.319 50 Q HA 0.160 4.500 4.340 0.000 0.000 0.202 50 Q C 1.226 177.233 176.000 0.013 0.000 0.896 50 Q CA -0.212 55.600 55.803 0.015 0.000 0.942 50 Q CB 0.866 29.611 28.738 0.012 0.000 1.083 50 Q HN 0.280 nan 8.270 nan 0.000 0.510 51 G N 2.603 111.408 108.800 0.008 0.000 2.599 51 G HA2 0.248 4.208 3.960 0.000 0.000 0.264 51 G HA3 0.248 4.208 3.960 0.000 0.000 0.264 51 G C -2.429 172.478 174.900 0.011 0.000 1.200 51 G CA -0.938 44.164 45.100 0.004 0.000 0.896 51 G HN -0.046 nan 8.290 nan 0.000 0.536 52 P HA 0.128 nan 4.420 nan 0.000 0.275 52 P C -0.259 177.055 177.300 0.025 0.000 1.227 52 P CA -0.635 62.477 63.100 0.020 0.000 0.781 52 P CB 1.295 33.001 31.700 0.009 0.000 0.906 53 L N 3.150 124.409 121.223 0.060 0.000 2.513 53 L HA 0.152 4.492 4.340 0.000 0.000 0.272 53 L C -0.017 176.909 176.870 0.093 0.000 1.187 53 L CA 1.097 55.984 54.840 0.078 0.000 0.895 53 L CB -0.928 41.244 42.059 0.189 0.000 1.147 53 L HN 0.295 nan 8.230 nan 0.000 0.483 54 D N 5.438 125.860 120.400 0.038 0.000 2.346 54 D HA 0.311 4.951 4.640 0.000 0.000 0.255 54 D C -0.999 175.325 176.300 0.040 0.000 1.276 54 D CA -0.296 53.731 54.000 0.046 0.000 0.941 54 D CB 0.456 41.257 40.800 0.001 0.000 1.199 54 D HN 0.287 nan 8.370 nan 0.000 0.537 55 I N 2.486 123.147 120.570 0.153 0.000 2.460 55 I HA 0.461 4.631 4.170 0.000 0.000 0.298 55 I C 0.432 176.681 176.117 0.221 0.000 0.989 55 I CA -0.756 60.639 61.300 0.157 0.000 1.173 55 I CB 1.613 39.786 38.000 0.289 0.000 1.338 55 I HN 0.413 nan 8.210 nan 0.000 0.456 56 E N 3.905 124.176 120.200 0.118 0.000 2.390 56 E HA 0.474 4.824 4.350 0.000 0.000 0.277 56 E C -2.278 174.350 176.600 0.046 0.000 0.939 56 E CA -0.839 55.651 56.400 0.151 0.000 0.769 56 E CB 1.687 31.416 29.700 0.048 0.000 1.251 56 E HN 0.403 nan 8.360 nan 0.000 0.450 57 W N 2.181 123.494 121.300 0.023 0.000 2.573 57 W HA 0.537 5.197 4.660 0.000 0.000 0.326 57 W C -0.771 175.728 176.519 -0.033 0.000 1.049 57 W CA -0.486 56.853 57.345 -0.009 0.000 1.220 57 W CB 1.595 31.031 29.460 -0.039 0.000 1.373 57 W HN 0.389 nan 8.180 nan 0.000 0.507 58 L N 4.825 126.137 121.223 0.150 0.000 2.354 58 L HA 0.611 4.951 4.340 0.000 0.000 0.269 58 L C -0.565 176.277 176.870 -0.046 0.000 1.005 58 L CA -1.143 53.709 54.840 0.019 0.000 0.819 58 L CB 2.013 44.039 42.059 -0.056 0.000 1.311 58 L HN 0.337 nan 8.230 nan 0.000 0.423 59 I N 0.849 121.294 120.570 -0.208 0.000 2.404 59 I HA 0.376 4.546 4.170 0.000 0.000 0.293 59 I C -0.577 175.330 176.117 -0.350 0.000 0.992 59 I CA -0.058 60.955 61.300 -0.479 0.000 1.149 59 I CB 1.729 39.311 38.000 -0.696 0.000 1.315 59 I HN 0.558 nan 8.210 nan 0.000 0.446 60 S N 9.013 124.523 115.700 -0.316 0.000 2.461 60 S HA 0.444 4.914 4.470 0.000 0.000 0.322 60 S C -2.481 171.993 174.600 -0.210 0.000 1.063 60 S CA -1.127 56.953 58.200 -0.200 0.000 1.120 60 S CB 0.990 64.125 63.200 -0.109 0.000 0.968 60 S HN 0.456 nan 8.310 nan 0.000 0.467 61 P HA 0.382 nan 4.420 nan 0.000 0.278 61 P C -0.385 176.883 177.300 -0.052 0.000 1.238 61 P CA -0.417 62.603 63.100 -0.133 0.000 0.794 61 P CB 0.755 32.392 31.700 -0.105 0.000 0.955 67 V N 1.513 121.427 119.914 0.000 0.000 3.074 67 V HA 0.382 4.502 4.120 0.000 0.000 0.314 67 V C -0.885 175.188 176.094 -0.036 0.000 1.117 67 V CA -0.175 62.109 62.300 -0.027 0.000 1.014 67 V CB 1.825 33.634 31.823 -0.023 0.000 1.057 67 V HN 0.897 nan 8.190 nan 0.000 0.438 68 D N 2.501 122.863 120.400 -0.063 0.000 2.704 68 D HA -0.132 4.508 4.640 0.000 0.000 0.232 68 D C -0.164 176.101 176.300 -0.058 0.000 1.183 68 D CA 0.782 54.741 54.000 -0.068 0.000 0.647 68 D CB -0.277 40.491 40.800 -0.053 0.000 1.013 68 D HN 0.532 nan 8.370 nan 0.000 0.415 69 Q N -0.019 119.737 119.800 -0.073 0.000 2.279 69 Q HA 0.298 4.638 4.340 0.000 0.000 0.256 69 Q C 0.530 176.499 176.000 -0.051 0.000 0.937 69 Q CA -0.484 55.304 55.803 -0.024 0.000 0.933 69 Q CB 1.660 30.422 28.738 0.041 0.000 1.189 69 Q HN 0.078 nan 8.270 nan 0.000 0.417 70 V N 4.997 124.884 119.914 -0.045 0.000 2.673 70 V HA -0.064 4.056 4.120 0.000 0.000 0.303 70 V C 1.649 177.763 176.094 0.032 0.000 1.046 70 V CA 0.657 62.908 62.300 -0.082 0.000 1.126 70 V CB -0.015 31.617 31.823 -0.317 0.000 0.934 70 V HN 0.777 nan 8.190 nan 0.000 0.487 71 I N 2.421 123.044 120.570 0.087 0.000 3.718 71 I HA 0.528 4.698 4.170 0.000 0.000 0.297 71 I C 0.555 176.802 176.117 0.217 0.000 1.220 71 I CA 0.651 62.050 61.300 0.165 0.000 1.381 71 I CB 0.692 38.764 38.000 0.121 0.000 1.238 71 I HN 0.469 nan 8.210 nan 0.000 0.448 72 I N 1.262 121.942 120.570 0.184 0.000 2.841 72 I HA 0.474 4.644 4.170 0.000 0.000 0.298 72 I C -1.897 174.412 176.117 0.319 0.000 1.304 72 I CA -0.730 60.698 61.300 0.213 0.000 1.019 72 I CB 2.764 40.689 38.000 -0.125 0.000 1.282 72 I HN 0.025 nan 8.210 nan 0.000 0.432 73 L N 6.012 127.537 121.223 0.505 0.000 2.381 73 L HA 0.478 4.818 4.340 0.000 0.000 0.268 73 L C -1.686 175.620 176.870 0.727 0.000 0.997 73 L CA -0.873 54.292 54.840 0.543 0.000 0.818 73 L CB 2.131 44.439 42.059 0.416 0.000 1.310 73 L HN 0.508 nan 8.230 nan 0.000 0.416 74 Y N 2.434 123.002 120.300 0.447 0.000 2.326 74 Y HA 0.594 5.144 4.550 0.000 0.000 0.331 74 Y C -0.413 175.590 175.900 0.171 0.000 0.962 74 Y CA -0.443 57.784 58.100 0.212 0.000 1.167 74 Y CB 1.634 40.059 38.460 -0.059 0.000 1.148 74 Y HN 0.608 nan 8.280 nan 0.000 0.463 75 S N 2.724 118.308 115.700 -0.192 0.000 2.537 75 S HA 0.584 5.054 4.470 0.000 0.000 0.270 75 S C 0.149 174.619 174.600 -0.218 0.000 1.142 75 S CA -0.499 57.594 58.200 -0.179 0.000 0.870 75 S CB 1.213 64.420 63.200 0.012 0.000 1.112 75 S HN 1.744 nan 8.310 nan 0.000 0.466 76 G N 1.245 109.933 108.800 -0.187 0.000 2.283 76 G HA2 -0.203 3.757 3.960 0.000 0.000 0.280 76 G HA3 -0.203 3.757 3.960 0.000 0.000 0.280 76 G C 0.167 174.960 174.900 -0.179 0.000 1.029 76 G CA 0.693 45.724 45.100 -0.115 0.000 0.840 76 G HN 1.597 nan 8.290 nan 0.000 0.505 77 D N -2.004 118.169 120.400 -0.379 0.000 2.945 77 D HA -0.144 4.496 4.640 0.000 0.000 0.225 77 D C 0.618 176.759 176.300 -0.266 0.000 1.158 77 D CA 2.085 55.905 54.000 -0.300 0.000 0.805 77 D CB -0.500 40.267 40.800 -0.055 0.000 1.098 77 D HN 0.878 nan 8.370 nan 0.000 0.426 78 K N -0.384 119.770 120.400 -0.411 0.000 2.477 78 K HA 0.672 4.992 4.320 0.000 0.000 0.255 78 K C -0.552 175.854 176.600 -0.322 0.000 0.952 78 K CA -0.868 55.233 56.287 -0.309 0.000 0.826 78 K CB 2.067 34.365 32.500 -0.337 0.000 1.331 78 K HN -0.063 nan 8.250 nan 0.000 0.437 79 I N 2.564 122.973 120.570 -0.269 0.000 2.354 79 I HA 0.313 4.483 4.170 0.000 0.000 0.292 79 I C -1.166 174.783 176.117 -0.280 0.000 0.989 79 I CA -0.729 60.561 61.300 -0.016 0.000 1.188 79 I CB 0.737 38.867 38.000 0.218 0.000 1.342 79 I HN 0.433 nan 8.210 nan 0.000 0.457 80 Y N 4.112 124.566 120.300 0.256 0.000 2.350 80 Y HA 0.333 4.883 4.550 0.000 0.000 0.338 80 Y C 0.053 176.095 175.900 0.237 0.000 0.961 80 Y CA -0.944 57.270 58.100 0.191 0.000 1.100 80 Y CB 1.282 39.886 38.460 0.240 0.000 1.179 80 Y HN 0.590 nan 8.280 nan 0.000 0.454 81 D N -0.725 119.759 120.400 0.140 0.000 2.651 81 D HA 0.057 4.697 4.640 0.000 0.000 0.280 81 D C -0.460 175.799 176.300 -0.067 0.000 1.496 81 D CA -0.155 53.895 54.000 0.083 0.000 0.792 81 D CB -0.170 40.622 40.800 -0.013 0.000 1.144 81 D HN 0.465 nan 8.370 nan 0.000 0.470 82 D N -0.222 120.002 120.400 -0.292 0.000 3.133 82 D HA 0.183 4.823 4.640 0.000 0.000 0.288 82 D C -0.105 176.019 176.300 -0.293 0.000 1.346 82 D CA -0.307 53.550 54.000 -0.238 0.000 0.934 82 D CB -0.086 40.599 40.800 -0.192 0.000 1.042 82 D HN 0.017 nan 8.370 nan 0.000 0.506 83 Y N -0.320 120.028 120.300 0.079 0.000 2.351 83 Y HA 0.196 4.746 4.550 0.000 0.000 0.291 83 Y C 0.253 176.221 175.900 0.114 0.000 1.153 83 Y CA 0.110 58.267 58.100 0.094 0.000 1.193 83 Y CB -0.215 38.314 38.460 0.115 0.000 1.187 83 Y HN 0.051 nan 8.280 nan 0.000 0.524 84 Y N 3.421 123.826 120.300 0.175 0.000 2.477 84 Y HA 0.265 4.815 4.550 0.000 0.000 0.349 84 Y C -1.834 174.099 175.900 0.055 0.000 0.977 84 Y CA -3.411 54.747 58.100 0.095 0.000 1.214 84 Y CB 0.919 39.426 38.460 0.078 0.000 1.124 84 Y HN 0.006 nan 8.280 nan 0.000 0.521 85 P HA -0.200 nan 4.420 nan 0.000 0.216 85 P C 1.042 178.301 177.300 -0.067 0.000 1.150 85 P CA 1.716 64.740 63.100 -0.127 0.000 0.843 85 P CB 0.458 32.051 31.700 -0.179 0.000 0.787 86 D N -0.935 119.404 120.400 -0.102 0.000 2.178 86 D HA -0.093 4.547 4.640 0.000 0.000 0.201 86 D C 1.631 178.014 176.300 0.139 0.000 0.980 86 D CA 1.019 55.053 54.000 0.056 0.000 0.842 86 D CB -0.390 40.502 40.800 0.155 0.000 0.948 86 D HN 0.239 nan 8.370 nan 0.000 0.472 87 L N 0.272 121.625 121.223 0.216 0.000 2.611 87 L HA 0.064 4.404 4.340 0.000 0.000 0.229 87 L C 0.942 177.865 176.870 0.089 0.000 1.137 87 L CA -0.175 54.762 54.840 0.162 0.000 0.901 87 L CB 0.130 42.309 42.059 0.201 0.000 1.098 87 L HN -0.194 nan 8.230 nan 0.000 0.456 88 K N 1.052 121.490 120.400 0.063 0.000 2.437 88 K HA 0.048 4.368 4.320 0.000 0.000 0.277 88 K C 1.135 177.746 176.600 0.017 0.000 1.073 88 K CA 1.021 57.323 56.287 0.024 0.000 1.105 88 K CB 0.006 32.510 32.500 0.006 0.000 0.881 88 K HN 0.266 nan 8.250 nan 0.000 0.475 89 G N 4.150 112.947 108.800 -0.004 0.000 2.176 89 G HA2 -0.283 3.677 3.960 0.000 0.000 0.253 89 G HA3 -0.283 3.677 3.960 0.000 0.000 0.253 89 G C 0.656 175.587 174.900 0.051 0.000 0.979 89 G CA 0.394 45.504 45.100 0.017 0.000 0.641 89 G HN 0.745 nan 8.290 nan 0.000 0.530 90 R N -0.788 119.729 120.500 0.028 0.000 2.373 90 R HA 0.354 4.694 4.340 0.000 0.000 0.221 90 R C 0.330 176.648 176.300 0.031 0.000 0.893 90 R CA 0.322 56.456 56.100 0.056 0.000 1.049 90 R CB 1.208 31.535 30.300 0.046 0.000 1.119 90 R HN 0.306 nan 8.270 nan 0.000 0.535 91 V N 2.355 122.235 119.914 -0.056 0.000 2.394 91 V HA 0.315 4.435 4.120 0.000 0.000 0.282 91 V C -0.175 175.759 176.094 -0.266 0.000 1.031 91 V CA -0.418 61.808 62.300 -0.122 0.000 0.881 91 V CB 1.388 33.144 31.823 -0.112 0.000 0.982 91 V HN 0.211 nan 8.190 nan 0.000 0.451 92 H N 2.683 121.684 119.070 -0.116 0.000 3.012 92 H HA 0.409 4.965 4.556 0.000 0.000 0.367 92 H C -1.205 174.050 175.328 -0.122 0.000 1.211 92 H CA -0.655 55.356 56.048 -0.062 0.000 1.139 92 H CB 1.989 31.751 29.762 0.000 0.000 1.838 92 H HN 0.480 nan 8.280 nan 0.000 0.550 93 F N 1.663 121.679 119.950 0.111 0.000 2.495 93 F HA -0.027 4.500 4.527 0.000 0.000 0.365 93 F C 2.039 177.873 175.800 0.056 0.000 1.090 93 F CA 0.255 58.283 58.000 0.047 0.000 1.235 93 F CB 1.150 40.197 39.000 0.078 0.000 1.119 93 F HN 0.563 nan 8.300 nan 0.000 0.562 94 T N -1.291 113.402 114.554 0.231 0.000 2.812 94 T HA -0.078 4.272 4.350 0.000 0.000 0.264 94 T C 1.168 175.957 174.700 0.148 0.000 1.042 94 T CA 0.574 62.779 62.100 0.173 0.000 1.140 94 T CB -0.260 68.747 68.868 0.232 0.000 0.870 94 T HN 0.405 nan 8.240 nan 0.000 0.445 95 S N 2.542 118.340 115.700 0.162 0.000 2.528 95 S HA 0.171 4.641 4.470 0.000 0.000 0.277 95 S C 1.239 175.862 174.600 0.039 0.000 1.297 95 S CA -0.743 57.504 58.200 0.078 0.000 1.052 95 S CB 0.193 63.421 63.200 0.047 0.000 0.917 95 S HN 0.577 nan 8.310 nan 0.000 0.492 96 N N 3.294 122.005 118.700 0.018 0.000 2.521 96 N HA 0.003 4.743 4.740 0.000 0.000 0.188 96 N C -0.474 175.028 175.510 -0.013 0.000 1.146 96 N CA 0.224 53.278 53.050 0.006 0.000 0.893 96 N CB -0.233 38.256 38.487 0.003 0.000 0.975 96 N HN 0.574 nan 8.380 nan 0.000 0.451 97 D N -0.248 120.131 120.400 -0.034 0.000 2.323 97 D HA 0.188 4.828 4.640 0.000 0.000 0.242 97 D C 0.070 176.303 176.300 -0.111 0.000 1.347 97 D CA -0.478 53.488 54.000 -0.056 0.000 0.988 97 D CB 0.617 41.394 40.800 -0.038 0.000 1.314 97 D HN -0.045 nan 8.370 nan 0.000 0.564 98 L N 3.418 124.516 121.223 -0.209 0.000 2.209 98 L HA 0.064 4.404 4.340 0.000 0.000 0.207 98 L C 2.134 178.836 176.870 -0.279 0.000 1.094 98 L CA 0.663 55.281 54.840 -0.370 0.000 0.790 98 L CB 0.095 41.630 42.059 -0.873 0.000 0.932 98 L HN 0.352 nan 8.230 nan 0.000 0.447 99 K N -1.472 118.824 120.400 -0.173 0.000 2.283 99 K HA -0.114 4.206 4.320 0.000 0.000 0.202 99 K C 1.989 178.602 176.600 0.022 0.000 1.048 99 K CA 1.309 57.604 56.287 0.013 0.000 0.948 99 K CB -0.317 32.242 32.500 0.099 0.000 0.742 99 K HN 0.116 nan 8.250 nan 0.000 0.458 100 S N -0.026 115.632 115.700 -0.071 0.000 2.423 100 S HA -0.001 4.469 4.470 0.000 0.000 0.231 100 S C 1.405 175.832 174.600 -0.289 0.000 1.014 100 S CA 1.186 59.317 58.200 -0.116 0.000 0.965 100 S CB -0.223 62.915 63.200 -0.102 0.000 0.785 100 S HN 0.703 nan 8.310 nan 0.000 0.495 101 G N -0.297 108.187 108.800 -0.525 0.000 3.288 101 G HA2 -0.016 3.944 3.960 0.000 0.000 0.219 101 G HA3 -0.016 3.944 3.960 0.000 0.000 0.219 101 G C -0.509 173.842 174.900 -0.915 0.000 0.944 101 G CA 0.104 44.441 45.100 -1.272 0.000 0.854 101 G HN 0.455 nan 8.290 nan 0.000 0.632 102 D N 1.416 121.616 120.400 -0.332 0.000 2.479 102 D HA 0.640 5.280 4.640 0.000 0.000 0.247 102 D C 1.128 177.512 176.300 0.140 0.000 1.119 102 D CA 0.199 54.167 54.000 -0.053 0.000 0.922 102 D CB 0.707 41.496 40.800 -0.018 0.000 1.014 102 D HN 0.265 nan 8.370 nan 0.000 0.510 103 A N 2.153 125.187 122.820 0.356 0.000 2.291 103 A HA 0.175 4.495 4.320 0.000 0.000 0.220 103 A C 0.859 178.874 177.584 0.719 0.000 1.262 103 A CA -0.230 52.177 52.037 0.617 0.000 0.867 103 A CB -0.166 19.243 19.000 0.682 0.000 0.888 103 A HN 0.361 nan 8.150 nan 0.000 0.487 104 S N 0.280 116.208 115.700 0.381 0.000 2.576 104 S HA 0.495 4.965 4.470 0.000 0.000 0.276 104 S C 0.257 174.781 174.600 -0.126 0.000 1.339 104 S CA -0.092 58.155 58.200 0.078 0.000 1.039 104 S CB 0.560 63.723 63.200 -0.062 0.000 0.902 104 S HN 0.553 nan 8.310 nan 0.000 0.516 105 I N -0.231 119.988 120.570 -0.584 0.000 3.067 105 I HA 0.642 4.812 4.170 0.000 0.000 0.312 105 I C -0.610 175.291 176.117 -0.359 0.000 1.073 105 I CA -1.143 59.803 61.300 -0.590 0.000 1.016 105 I CB 1.925 39.303 38.000 -1.036 0.000 1.227 105 I HN 0.648 nan 8.210 nan 0.000 0.456 106 N N 2.170 120.742 118.700 -0.213 0.000 2.284 106 N HA 0.625 5.365 4.740 0.000 0.000 0.300 106 N C -1.230 174.206 175.510 -0.124 0.000 1.047 106 N CA -0.581 52.406 53.050 -0.106 0.000 0.821 106 N CB 2.824 41.316 38.487 0.009 0.000 1.337 106 N HN 0.520 nan 8.380 nan 0.000 0.482 115 I N 1.488 122.105 120.570 0.078 0.000 2.826 115 I HA 0.344 4.514 4.170 0.000 0.000 0.295 115 I C 1.228 177.361 176.117 0.027 0.000 1.213 115 I CA 1.477 62.825 61.300 0.079 0.000 1.436 115 I CB 0.430 38.462 38.000 0.054 0.000 1.348 115 I HN 0.230 nan 8.210 nan 0.000 0.570 116 G N 3.870 112.701 108.800 0.053 0.000 2.325 116 G HA2 0.285 4.245 3.960 0.000 0.000 0.295 116 G HA3 0.285 4.245 3.960 0.000 0.000 0.295 116 G C -1.324 173.582 174.900 0.011 0.000 1.274 116 G CA -0.708 44.357 45.100 -0.059 0.000 0.857 116 G HN 0.394 nan 8.290 nan 0.000 0.499 117 T N 0.854 115.367 114.554 -0.068 0.000 2.771 117 T HA 0.581 4.931 4.350 0.000 0.000 0.281 117 T C -1.355 173.270 174.700 -0.126 0.000 0.982 117 T CA 0.089 62.216 62.100 0.045 0.000 0.978 117 T CB 0.812 69.766 68.868 0.142 0.000 0.930 117 T HN 0.330 nan 8.240 nan 0.000 0.447 118 Y N 2.328 122.630 120.300 0.002 0.000 2.331 118 Y HA 0.453 5.003 4.550 0.000 0.000 0.338 118 Y C 0.505 176.423 175.900 0.031 0.000 0.976 118 Y CA -0.845 57.308 58.100 0.089 0.000 1.137 118 Y CB 1.390 39.971 38.460 0.202 0.000 1.172 118 Y HN 0.529 nan 8.280 nan 0.000 0.478 119 Q N 2.780 122.614 119.800 0.058 0.000 2.316 119 Q HA 0.526 4.866 4.340 0.000 0.000 0.264 119 Q C -1.389 174.275 176.000 -0.561 0.000 0.987 119 Q CA -0.721 54.960 55.803 -0.203 0.000 0.852 119 Q CB 1.495 30.139 28.738 -0.158 0.000 1.287 119 Q HN 0.853 nan 8.270 nan 0.000 0.448 120 c N 5.033 123.099 118.600 -0.890 0.000 2.255 120 c HA 0.532 5.102 4.570 0.000 0.000 0.326 120 c C -0.877 172.872 174.090 -0.569 0.000 1.258 120 c CA -0.436 55.168 56.329 -1.209 0.000 1.676 120 c CB -0.581 41.103 42.510 -1.376 0.000 2.314 120 c HN 0.800 nan 8.230 nan 0.000 0.509 121 K N 4.925 125.069 120.400 -0.427 0.000 2.307 121 K HA 0.667 4.987 4.320 0.000 0.000 0.263 121 K C -1.124 175.348 176.600 -0.213 0.000 0.973 121 K CA -0.437 55.700 56.287 -0.249 0.000 0.846 121 K CB 1.894 34.289 32.500 -0.175 0.000 1.100 121 K HN 0.504 nan 8.250 nan 0.000 0.438 122 V N 3.717 123.500 119.914 -0.218 0.000 2.444 122 V HA 0.333 4.453 4.120 0.000 0.000 0.294 122 V C -0.602 175.360 176.094 -0.220 0.000 1.022 122 V CA -0.902 61.232 62.300 -0.278 0.000 0.850 122 V CB 1.559 33.087 31.823 -0.491 0.000 0.992 122 V HN 0.662 nan 8.190 nan 0.000 0.426 123 K N 3.610 123.904 120.400 -0.176 0.000 2.292 123 K HA 0.641 4.961 4.320 0.000 0.000 0.257 123 K C -0.689 175.844 176.600 -0.113 0.000 0.940 123 K CA -0.761 55.455 56.287 -0.119 0.000 0.811 123 K CB 2.271 34.727 32.500 -0.074 0.000 1.120 123 K HN 0.500 nan 8.250 nan 0.000 0.428 124 K N 2.304 122.651 120.400 -0.087 0.000 2.756 124 K HA 0.279 4.599 4.320 0.000 0.000 0.218 124 K C -1.063 175.520 176.600 -0.027 0.000 1.057 124 K CA -0.352 55.906 56.287 -0.048 0.000 1.056 124 K CB 1.245 33.721 32.500 -0.040 0.000 1.235 124 K HN 0.815 nan 8.250 nan 0.000 0.547 125 A N 3.643 126.450 122.820 -0.022 0.000 2.587 125 A HA 0.085 4.405 4.320 0.000 0.000 0.235 125 A C -1.483 176.095 177.584 -0.010 0.000 1.044 125 A CA -0.570 51.456 52.037 -0.018 0.000 0.754 125 A CB -0.058 18.933 19.000 -0.015 0.000 0.968 125 A HN 0.578 nan 8.150 nan 0.000 0.509 126 P HA 0.014 nan 4.420 nan 0.000 0.241 126 P C 0.847 178.135 177.300 -0.020 0.000 1.191 126 P CA 0.899 63.991 63.100 -0.014 0.000 0.771 126 P CB -0.200 31.494 31.700 -0.009 0.000 0.929 127 G N 0.523 109.311 108.800 -0.021 0.000 2.380 127 G HA2 0.352 4.312 3.960 0.000 0.000 0.242 127 G HA3 0.352 4.312 3.960 0.000 0.000 0.242 127 G C -0.463 174.408 174.900 -0.049 0.000 1.298 127 G CA 0.096 45.178 45.100 -0.029 0.000 0.878 127 G HN 0.032 nan 8.290 nan 0.000 0.542 128 V N 0.923 120.806 119.914 -0.051 0.000 2.925 128 V HA 0.910 5.030 4.120 0.000 0.000 0.311 128 V C 0.116 176.169 176.094 -0.067 0.000 1.104 128 V CA -0.410 61.850 62.300 -0.067 0.000 0.954 128 V CB 1.603 33.392 31.823 -0.056 0.000 1.022 128 V HN 1.423 nan 8.190 nan 0.000 0.427 129 A N 3.050 125.816 122.820 -0.089 0.000 2.594 129 A HA 0.811 5.132 4.320 0.000 0.000 0.296 129 A C -1.297 176.222 177.584 -0.109 0.000 1.061 129 A CA -0.713 51.276 52.037 -0.079 0.000 0.689 129 A CB 1.813 20.779 19.000 -0.057 0.000 1.280 129 A HN 0.969 nan 8.150 nan 0.000 0.406 130 N N 1.167 119.806 118.700 -0.102 0.000 2.262 130 N HA 0.663 5.403 4.740 0.000 0.000 0.295 130 N C -1.088 174.344 175.510 -0.130 0.000 1.161 130 N CA -0.658 52.309 53.050 -0.139 0.000 0.767 130 N CB 2.535 40.943 38.487 -0.131 0.000 1.499 130 N HN 0.761 nan 8.380 nan 0.000 0.476 131 K N 1.026 121.313 120.400 -0.189 0.000 2.482 131 K HA 0.381 4.702 4.320 0.000 0.000 0.251 131 K C -1.343 175.134 176.600 -0.206 0.000 0.936 131 K CA -0.690 55.497 56.287 -0.167 0.000 0.791 131 K CB 2.038 34.441 32.500 -0.162 0.000 1.213 131 K HN 0.486 nan 8.250 nan 0.000 0.428 132 K N 3.946 124.253 120.400 -0.154 0.000 2.156 132 K HA 0.539 4.859 4.320 0.000 0.000 0.254 132 K C -0.654 175.810 176.600 -0.226 0.000 0.950 132 K CA -0.787 55.384 56.287 -0.194 0.000 0.849 132 K CB 1.407 33.794 32.500 -0.189 0.000 1.100 132 K HN 0.504 nan 8.250 nan 0.000 0.434 133 I N 1.799 122.235 120.570 -0.223 0.000 2.769 133 I HA 0.258 4.428 4.170 0.000 0.000 0.298 133 I C -0.653 175.307 176.117 -0.262 0.000 1.128 133 I CA -0.978 60.201 61.300 -0.202 0.000 1.031 133 I CB 1.971 39.997 38.000 0.043 0.000 1.235 133 I HN 0.465 nan 8.210 nan 0.000 0.423 134 H N 5.452 124.602 119.070 0.133 0.000 2.466 134 H HA 0.594 5.150 4.556 0.000 0.000 0.338 134 H C -1.181 174.233 175.328 0.143 0.000 1.091 134 H CA -0.714 55.416 56.048 0.137 0.000 1.207 134 H CB 2.637 32.445 29.762 0.076 0.000 1.466 134 H HN 0.330 nan 8.280 nan 0.000 0.493 135 L N 3.169 124.577 121.223 0.308 0.000 2.385 135 L HA 0.442 4.782 4.340 0.000 0.000 0.273 135 L C -1.117 175.862 176.870 0.181 0.000 0.990 135 L CA -0.689 54.279 54.840 0.215 0.000 0.821 135 L CB 1.676 43.865 42.059 0.217 0.000 1.279 135 L HN 0.373 nan 8.230 nan 0.000 0.412 136 V N 5.536 125.518 119.914 0.114 0.000 2.445 136 V HA 0.312 4.432 4.120 0.000 0.000 0.283 136 V C -0.174 175.957 176.094 0.062 0.000 1.014 136 V CA -0.740 61.610 62.300 0.084 0.000 0.852 136 V CB 1.712 33.573 31.823 0.064 0.000 1.021 136 V HN 0.520 nan 8.190 nan 0.000 0.435 137 V N 5.920 125.871 119.914 0.061 0.000 2.999 137 V HA 0.204 4.324 4.120 0.000 0.000 0.307 137 V C 0.333 176.448 176.094 0.036 0.000 1.084 137 V CA 0.125 62.452 62.300 0.046 0.000 1.155 137 V CB 0.834 32.685 31.823 0.048 0.000 0.975 137 V HN 0.559 nan 8.190 nan 0.000 0.490 138 L N 0.000 121.240 121.223 0.028 0.000 2.949 138 L HA 0.000 4.340 4.340 0.000 0.000 0.249 138 L CA 0.000 54.854 54.840 0.023 0.000 0.813 138 L CB 0.000 42.071 42.059 0.020 0.000 0.961 138 L HN 0.000 nan 8.230 nan 0.000 0.502