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 1jri_1_I DATA FIRST_RESID 12 DATA SEQUENCE QRPLDALGNS LNSPVIIKLK GDREFRGVLK SFDLHMNLVL NDAEELEDGE DATA SEQUENCE VTRRLGTVLI RGDNIVYISR GK 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 12 Q HA 0.000 nan 4.340 nan 0.000 0.000 12 Q C 0.000 176.007 176.000 0.011 0.000 0.000 12 Q CA 0.000 55.807 55.803 0.007 0.000 0.000 12 Q CB 0.000 28.741 28.738 0.004 0.000 0.000 13 R N 1.096 121.602 120.500 0.011 0.000 1.430 13 R HA -0.094 4.246 4.340 0.000 0.000 0.404 13 R C -2.406 173.904 176.300 0.016 0.000 1.314 13 R CA 0.799 56.908 56.100 0.016 0.000 1.171 13 R CB -1.352 28.961 30.300 0.022 0.000 3.410 13 R HN 0.545 nan 8.270 nan 0.000 0.488 14 P HA -0.134 nan 4.420 nan 0.000 0.215 14 P C 1.628 178.928 177.300 -0.000 0.000 1.157 14 P CA 1.139 64.240 63.100 0.003 0.000 0.874 14 P CB 0.081 31.783 31.700 0.004 0.000 0.790 15 L N -0.622 120.619 121.223 0.030 0.000 2.131 15 L HA -0.166 4.174 4.340 0.000 0.000 0.210 15 L C 1.815 178.742 176.870 0.095 0.000 1.092 15 L CA 1.326 56.204 54.840 0.064 0.000 0.759 15 L CB -0.905 41.261 42.059 0.180 0.000 0.903 15 L HN 0.019 nan 8.230 nan 0.000 0.435 16 D N 0.356 120.811 120.400 0.092 0.000 2.263 16 D HA -0.151 4.489 4.640 0.000 0.000 0.208 16 D C 2.141 178.472 176.300 0.052 0.000 0.971 16 D CA 1.310 55.371 54.000 0.101 0.000 0.867 16 D CB 0.156 40.994 40.800 0.064 0.000 0.929 16 D HN 0.346 nan 8.370 nan 0.000 0.492 17 A N 0.590 123.408 122.820 -0.002 0.000 2.015 17 A HA -0.060 4.260 4.320 0.000 0.000 0.219 17 A C 2.327 179.858 177.584 -0.089 0.000 1.163 17 A CA 0.477 52.495 52.037 -0.033 0.000 0.646 17 A CB -0.487 18.489 19.000 -0.039 0.000 0.806 17 A HN 0.186 nan 8.150 nan 0.000 0.448 18 L N -0.844 120.256 121.223 -0.205 0.000 2.093 18 L HA -0.100 4.240 4.340 0.000 0.000 0.208 18 L C 2.782 179.523 176.870 -0.215 0.000 1.085 18 L CA 0.964 55.537 54.840 -0.446 0.000 0.755 18 L CB -0.769 40.536 42.059 -1.256 0.000 0.904 18 L HN 0.497 nan 8.230 nan 0.000 0.435 19 G N 0.164 108.998 108.800 0.056 0.000 2.475 19 G HA2 -0.293 3.667 3.960 0.000 0.000 0.220 19 G HA3 -0.293 3.667 3.960 0.000 0.000 0.220 19 G C 1.267 176.228 174.900 0.102 0.000 1.125 19 G CA 1.159 46.395 45.100 0.227 0.000 0.755 19 G HN 0.519 nan 8.290 nan 0.000 0.565 20 N N 0.395 119.118 118.700 0.040 0.000 2.216 20 N HA -0.062 4.678 4.740 0.000 0.000 0.183 20 N C 2.091 177.610 175.510 0.015 0.000 1.017 20 N CA 0.999 54.063 53.050 0.023 0.000 0.861 20 N CB -0.063 38.428 38.487 0.006 0.000 0.986 20 N HN 0.191 nan 8.380 nan 0.000 0.428 21 S N 0.857 116.551 115.700 -0.010 0.000 2.603 21 S HA 0.065 4.535 4.470 0.000 0.000 0.229 21 S C 0.671 175.278 174.600 0.012 0.000 0.972 21 S CA 0.174 58.365 58.200 -0.015 0.000 0.935 21 S CB -0.207 62.960 63.200 -0.055 0.000 0.769 21 S HN 0.223 nan 8.310 nan 0.000 0.536 22 L N 2.742 123.993 121.223 0.047 0.000 2.525 22 L HA 0.012 4.352 4.340 0.000 0.000 0.278 22 L C 0.511 177.411 176.870 0.050 0.000 1.218 22 L CA -0.028 54.857 54.840 0.076 0.000 0.878 22 L CB -0.040 42.087 42.059 0.113 0.000 1.127 22 L HN 0.280 nan 8.230 nan 0.000 0.492 23 N N 1.061 119.789 118.700 0.048 0.000 2.735 23 N HA -0.172 4.568 4.740 0.000 0.000 0.248 23 N C -0.756 174.770 175.510 0.027 0.000 1.083 23 N CA 0.917 53.989 53.050 0.035 0.000 0.703 23 N CB -0.755 37.752 38.487 0.033 0.000 1.005 23 N HN 0.547 nan 8.380 nan 0.000 0.550 24 S N 0.214 115.929 115.700 0.025 0.000 2.536 24 S HA 0.499 4.969 4.470 0.000 0.000 0.287 24 S C -2.395 172.217 174.600 0.019 0.000 1.101 24 S CA -0.914 57.297 58.200 0.019 0.000 0.950 24 S CB 3.130 66.338 63.200 0.013 0.000 1.056 24 S HN -0.003 nan 8.310 nan 0.000 0.481 25 P HA 0.224 nan 4.420 nan 0.000 0.271 25 P C -0.635 176.679 177.300 0.024 0.000 1.220 25 P CA -0.177 62.937 63.100 0.023 0.000 0.768 25 P CB 0.544 32.257 31.700 0.021 0.000 0.848 26 V N 1.664 121.596 119.914 0.030 0.000 3.074 26 V HA 0.614 4.735 4.120 0.000 0.000 0.314 26 V C -0.257 175.869 176.094 0.053 0.000 1.117 26 V CA -1.282 61.038 62.300 0.034 0.000 1.014 26 V CB 2.188 34.023 31.823 0.019 0.000 1.057 26 V HN 0.292 nan 8.190 nan 0.000 0.438 27 I N 3.366 123.979 120.570 0.072 0.000 2.339 27 I HA 0.471 4.641 4.170 0.000 0.000 0.290 27 I C -0.818 175.349 176.117 0.083 0.000 0.994 27 I CA -0.501 60.854 61.300 0.092 0.000 1.191 27 I CB 1.599 39.681 38.000 0.136 0.000 1.343 27 I HN 0.415 nan 8.210 nan 0.000 0.458 28 I N 6.491 127.089 120.570 0.046 0.000 2.377 28 I HA 0.413 4.583 4.170 0.000 0.000 0.293 28 I C -0.042 175.995 176.117 -0.133 0.000 0.987 28 I CA -0.745 60.539 61.300 -0.026 0.000 1.185 28 I CB 1.518 39.530 38.000 0.020 0.000 1.341 28 I HN 0.436 nan 8.210 nan 0.000 0.455 29 K N 7.207 127.364 120.400 -0.406 0.000 2.358 29 K HA 0.587 4.907 4.320 0.000 0.000 0.260 29 K C -0.976 175.441 176.600 -0.303 0.000 0.956 29 K CA -0.506 55.461 56.287 -0.534 0.000 0.834 29 K CB 1.462 33.073 32.500 -1.481 0.000 1.102 29 K HN 0.547 nan 8.250 nan 0.000 0.431 30 L N 2.350 123.500 121.223 -0.123 0.000 2.376 30 L HA 0.473 4.813 4.340 0.000 0.000 0.267 30 L C 0.664 177.507 176.870 -0.045 0.000 1.035 30 L CA -1.065 53.734 54.840 -0.068 0.000 0.800 30 L CB 0.864 42.917 42.059 -0.010 0.000 1.290 30 L HN 0.370 nan 8.230 nan 0.000 0.462 31 K N 0.189 120.574 120.400 -0.026 0.000 2.326 31 K HA 0.327 4.647 4.320 0.000 0.000 0.275 31 K C 0.657 177.260 176.600 0.004 0.000 1.018 31 K CA 0.634 56.916 56.287 -0.009 0.000 0.962 31 K CB 0.537 33.034 32.500 -0.005 0.000 0.953 31 K HN 0.859 nan 8.250 nan 0.000 0.475 32 G N 2.100 110.905 108.800 0.008 0.000 2.157 32 G HA2 -0.242 3.718 3.960 0.000 0.000 0.239 32 G HA3 -0.242 3.718 3.960 0.000 0.000 0.239 32 G C -0.282 174.627 174.900 0.015 0.000 0.982 32 G CA 0.011 45.120 45.100 0.014 0.000 0.650 32 G HN 0.829 nan 8.290 nan 0.000 0.527 33 D N -0.894 119.511 120.400 0.009 0.000 2.837 33 D HA -0.165 4.475 4.640 0.000 0.000 0.230 33 D C 0.933 177.237 176.300 0.007 0.000 1.152 33 D CA 1.609 55.611 54.000 0.005 0.000 0.736 33 D CB -0.680 40.127 40.800 0.012 0.000 1.084 33 D HN 0.892 nan 8.370 nan 0.000 0.429 34 R N 0.565 121.085 120.500 0.032 0.000 2.410 34 R HA 0.477 4.817 4.340 0.000 0.000 0.288 34 R C 0.489 176.837 176.300 0.080 0.000 1.051 34 R CA -0.290 55.847 56.100 0.061 0.000 1.021 34 R CB 1.498 31.899 30.300 0.168 0.000 1.032 34 R HN 0.203 nan 8.270 nan 0.000 0.481 35 E N 2.368 122.552 120.200 -0.026 0.000 2.222 35 E HA 0.385 4.735 4.350 0.000 0.000 0.267 35 E C -1.458 175.036 176.600 -0.178 0.000 0.884 35 E CA -0.610 55.780 56.400 -0.017 0.000 0.764 35 E CB 1.066 30.733 29.700 -0.055 0.000 1.169 35 E HN 0.266 nan 8.360 nan 0.000 0.413 36 F N 2.041 121.959 119.950 -0.054 0.000 2.540 36 F HA 0.527 5.054 4.527 0.000 0.000 0.317 36 F C -0.127 175.659 175.800 -0.024 0.000 1.104 36 F CA -0.719 57.260 58.000 -0.034 0.000 0.913 36 F CB 2.011 40.990 39.000 -0.034 0.000 1.170 36 F HN 0.290 nan 8.300 nan 0.000 0.450 37 R N 1.246 121.814 120.500 0.114 0.000 2.561 37 R HA 0.848 5.189 4.340 0.000 0.000 0.297 37 R C -0.396 175.953 176.300 0.081 0.000 0.969 37 R CA -0.995 55.151 56.100 0.076 0.000 0.879 37 R CB 2.272 32.589 30.300 0.029 0.000 1.178 37 R HN 0.907 nan 8.270 nan 0.000 0.445 38 G N 0.543 109.385 108.800 0.070 0.000 2.430 38 G HA2 0.320 4.280 3.960 0.000 0.000 0.300 38 G HA3 0.320 4.280 3.960 0.000 0.000 0.300 38 G C -1.626 173.301 174.900 0.046 0.000 1.330 38 G CA -0.661 44.475 45.100 0.060 0.000 0.813 38 G HN 0.293 nan 8.290 nan 0.000 0.487 39 V N 0.887 120.826 119.914 0.041 0.000 2.432 39 V HA 0.397 4.517 4.120 0.000 0.000 0.271 39 V C 0.368 176.486 176.094 0.040 0.000 1.046 39 V CA -0.552 61.769 62.300 0.036 0.000 0.945 39 V CB 1.124 32.967 31.823 0.033 0.000 0.992 39 V HN 0.675 nan 8.190 nan 0.000 0.471 40 L N 6.864 128.110 121.223 0.037 0.000 2.418 40 L HA 0.294 4.634 4.340 0.000 0.000 0.274 40 L C 1.020 177.931 176.870 0.067 0.000 1.135 40 L CA 0.816 55.684 54.840 0.046 0.000 0.870 40 L CB 0.330 42.404 42.059 0.025 0.000 1.154 40 L HN 0.516 nan 8.230 nan 0.000 0.462 41 K N 2.165 122.613 120.400 0.079 0.000 2.399 41 K HA 0.332 4.652 4.320 0.000 0.000 0.196 41 K C 0.122 176.783 176.600 0.102 0.000 1.117 41 K CA 0.238 56.570 56.287 0.076 0.000 0.965 41 K CB 0.599 33.131 32.500 0.052 0.000 0.983 41 K HN 0.596 nan 8.250 nan 0.000 0.531 42 S N -0.357 115.431 115.700 0.146 0.000 2.595 42 S HA 0.638 5.108 4.470 0.000 0.000 0.270 42 S C -1.992 172.785 174.600 0.296 0.000 1.145 42 S CA -0.833 57.465 58.200 0.163 0.000 0.825 42 S CB 0.723 63.957 63.200 0.056 0.000 1.107 42 S HN 0.130 nan 8.310 nan 0.000 0.461 43 F N 0.727 120.679 119.950 0.004 0.000 2.770 43 F HA 0.786 5.313 4.527 0.000 0.000 0.313 43 F C -1.317 174.486 175.800 0.006 0.000 1.154 43 F CA -0.904 57.099 58.000 0.006 0.000 0.923 43 F CB 0.367 39.370 39.000 0.005 0.000 1.301 43 F HN 0.598 nan 8.300 nan 0.000 0.449 44 D N 1.095 121.538 120.400 0.073 0.000 2.553 44 D HA 0.413 5.053 4.640 0.000 0.000 0.249 44 D C 0.880 177.208 176.300 0.047 0.000 1.062 44 D CA -0.756 53.219 54.000 -0.042 0.000 1.085 44 D CB 0.662 41.482 40.800 0.033 0.000 1.350 44 D HN 0.702 nan 8.370 nan 0.000 0.575 45 L N -1.236 119.935 121.223 -0.088 0.000 2.261 45 L HA -0.046 4.294 4.340 0.000 0.000 0.216 45 L C 1.163 177.936 176.870 -0.161 0.000 1.114 45 L CA 1.178 55.932 54.840 -0.143 0.000 0.777 45 L CB -1.166 40.727 42.059 -0.276 0.000 0.910 45 L HN 0.395 nan 8.230 nan 0.000 0.440 46 H N -0.464 118.639 119.070 0.056 0.000 2.526 46 H HA 0.276 4.832 4.556 0.000 0.000 0.274 46 H C 0.826 176.189 175.328 0.057 0.000 0.999 46 H CA -0.141 55.934 56.048 0.044 0.000 1.157 46 H CB 0.250 30.026 29.762 0.023 0.000 1.407 46 H HN 0.132 nan 8.280 nan 0.000 0.568 47 M N 0.014 119.725 119.600 0.184 0.000 2.818 47 M HA -0.236 4.244 4.480 0.000 0.000 0.194 47 M C -0.828 175.554 176.300 0.136 0.000 0.586 47 M CA 0.224 55.624 55.300 0.166 0.000 0.664 47 M CB -1.027 31.627 32.600 0.089 0.000 2.418 47 M HN 0.352 nan 8.290 nan 0.000 0.517 48 N N 2.117 120.908 118.700 0.152 0.000 2.497 48 N HA 0.585 5.325 4.740 0.000 0.000 0.271 48 N C -0.469 175.111 175.510 0.116 0.000 1.142 48 N CA 0.212 53.317 53.050 0.093 0.000 0.965 48 N CB 0.785 39.320 38.487 0.079 0.000 1.077 48 N HN 0.278 nan 8.380 nan 0.000 0.462 49 L N -0.646 120.622 121.223 0.074 0.000 2.322 49 L HA 0.780 5.120 4.340 0.000 0.000 0.252 49 L C -0.518 176.380 176.870 0.046 0.000 1.055 49 L CA -1.145 53.755 54.840 0.100 0.000 0.849 49 L CB 0.797 42.918 42.059 0.102 0.000 1.446 49 L HN 0.047 nan 8.230 nan 0.000 0.416 50 V N 1.407 121.358 119.914 0.061 0.000 2.588 50 V HA 0.593 4.713 4.120 0.000 0.000 0.304 50 V C -0.463 175.656 176.094 0.041 0.000 1.042 50 V CA -0.389 61.933 62.300 0.036 0.000 0.877 50 V CB 1.761 33.606 31.823 0.037 0.000 0.996 50 V HN 0.622 nan 8.190 nan 0.000 0.425 51 L N 3.744 124.986 121.223 0.031 0.000 2.346 51 L HA 0.605 4.945 4.340 0.000 0.000 0.276 51 L C -0.392 176.505 176.870 0.044 0.000 1.006 51 L CA -0.553 54.313 54.840 0.043 0.000 0.817 51 L CB 2.134 44.225 42.059 0.054 0.000 1.272 51 L HN 0.560 nan 8.230 nan 0.000 0.421 52 N N 0.373 119.099 118.700 0.042 0.000 2.472 52 N HA 0.201 4.941 4.740 0.000 0.000 0.289 52 N C -0.274 175.260 175.510 0.039 0.000 1.156 52 N CA -0.192 52.880 53.050 0.037 0.000 0.940 52 N CB 1.054 39.560 38.487 0.032 0.000 1.200 52 N HN 0.554 nan 8.380 nan 0.000 0.511 53 D N -0.614 119.807 120.400 0.035 0.000 2.701 53 D HA -0.212 4.429 4.640 0.000 0.000 0.235 53 D C -0.904 175.420 176.300 0.040 0.000 1.155 53 D CA 0.828 54.847 54.000 0.032 0.000 0.649 53 D CB -0.737 40.079 40.800 0.026 0.000 1.050 53 D HN 0.609 nan 8.370 nan 0.000 0.425 54 A N 1.102 123.956 122.820 0.056 0.000 2.332 54 A HA 0.563 4.883 4.320 0.000 0.000 0.258 54 A C 0.419 178.044 177.584 0.068 0.000 1.087 54 A CA 0.320 52.407 52.037 0.084 0.000 0.802 54 A CB 0.603 19.678 19.000 0.127 0.000 1.042 54 A HN 0.424 nan 8.150 nan 0.000 0.489 55 E N 0.718 120.954 120.200 0.060 0.000 2.335 55 E HA 0.423 4.773 4.350 0.000 0.000 0.280 55 E C -1.170 175.332 176.600 -0.162 0.000 0.918 55 E CA -0.679 55.706 56.400 -0.025 0.000 0.765 55 E CB 1.356 31.035 29.700 -0.035 0.000 1.218 55 E HN 0.635 nan 8.360 nan 0.000 0.425 56 E N 3.674 123.672 120.200 -0.336 0.000 2.167 56 E HA 0.290 4.640 4.350 0.000 0.000 0.284 56 E C -1.101 175.222 176.600 -0.462 0.000 1.016 56 E CA -0.624 55.284 56.400 -0.819 0.000 0.817 56 E CB 0.780 29.959 29.700 -0.868 0.000 1.080 56 E HN 0.397 nan 8.360 nan 0.000 0.397 57 L N 3.640 124.614 121.223 -0.417 0.000 2.365 57 L HA 0.457 4.797 4.340 0.000 0.000 0.267 57 L C -0.383 176.377 176.870 -0.183 0.000 1.033 57 L CA -0.188 54.520 54.840 -0.221 0.000 0.802 57 L CB 1.541 43.517 42.059 -0.138 0.000 1.267 57 L HN 0.668 nan 8.230 nan 0.000 0.457 58 E N 0.936 121.070 120.200 -0.111 0.000 2.551 58 E HA 0.206 4.556 4.350 0.000 0.000 0.321 58 E C -1.702 174.869 176.600 -0.048 0.000 0.975 58 E CA -0.276 56.078 56.400 -0.076 0.000 0.784 58 E CB 0.285 29.940 29.700 -0.074 0.000 1.493 58 E HN 0.625 nan 8.360 nan 0.000 0.385 59 D N 3.295 123.674 120.400 -0.035 0.000 2.760 59 D HA -0.155 4.485 4.640 0.000 0.000 0.244 59 D C 0.756 177.044 176.300 -0.020 0.000 1.096 59 D CA 1.310 55.298 54.000 -0.020 0.000 0.716 59 D CB -1.293 39.497 40.800 -0.018 0.000 1.075 59 D HN 0.994 nan 8.370 nan 0.000 0.434 60 G N -0.308 108.480 108.800 -0.021 0.000 2.238 60 G HA2 -0.359 3.601 3.960 0.000 0.000 0.270 60 G HA3 -0.359 3.601 3.960 0.000 0.000 0.270 60 G C 0.113 174.997 174.900 -0.026 0.000 0.977 60 G CA 1.004 46.094 45.100 -0.018 0.000 0.639 60 G HN 0.435 nan 8.290 nan 0.000 0.544 61 E N 0.201 120.380 120.200 -0.035 0.000 2.158 61 E HA 0.501 4.851 4.350 0.000 0.000 0.271 61 E C 0.419 176.985 176.600 -0.057 0.000 0.911 61 E CA -0.792 55.585 56.400 -0.038 0.000 0.767 61 E CB 2.007 31.688 29.700 -0.031 0.000 1.120 61 E HN 0.113 nan 8.360 nan 0.000 0.405 62 V N 3.336 123.216 119.914 -0.056 0.000 2.557 62 V HA -0.072 4.048 4.120 0.000 0.000 0.301 62 V C 1.262 177.313 176.094 -0.072 0.000 1.026 62 V CA 0.990 63.246 62.300 -0.074 0.000 1.137 62 V CB 0.435 32.225 31.823 -0.055 0.000 0.917 62 V HN 0.754 nan 8.190 nan 0.000 0.484 63 T N 4.980 119.475 114.554 -0.098 0.000 3.023 63 T HA 0.173 4.523 4.350 0.000 0.000 0.249 63 T C 0.454 175.114 174.700 -0.066 0.000 1.050 63 T CA 0.242 62.294 62.100 -0.081 0.000 1.088 63 T CB 0.025 68.835 68.868 -0.098 0.000 0.946 63 T HN 0.832 nan 8.240 nan 0.000 0.480 64 R N 0.129 120.582 120.500 -0.078 0.000 2.725 64 R HA 0.474 4.814 4.340 0.000 0.000 0.254 64 R C -1.891 174.384 176.300 -0.041 0.000 1.076 64 R CA -0.961 55.110 56.100 -0.048 0.000 0.940 64 R CB 1.375 31.655 30.300 -0.034 0.000 1.260 64 R HN -0.082 nan 8.270 nan 0.000 0.466 65 R N 1.958 122.448 120.500 -0.016 0.000 2.404 65 R HA 0.388 4.728 4.340 0.000 0.000 0.291 65 R C 0.295 176.607 176.300 0.021 0.000 1.025 65 R CA -0.492 55.608 56.100 0.000 0.000 0.991 65 R CB 1.179 31.481 30.300 0.003 0.000 1.053 65 R HN 0.621 nan 8.270 nan 0.000 0.479 66 L N 1.378 122.627 121.223 0.043 0.000 2.781 66 L HA 0.232 4.572 4.340 0.000 0.000 0.245 66 L C 1.313 178.213 176.870 0.050 0.000 1.118 66 L CA 0.337 55.213 54.840 0.060 0.000 0.918 66 L CB 0.331 42.456 42.059 0.110 0.000 1.246 66 L HN 1.077 nan 8.230 nan 0.000 0.526 67 G N 0.852 109.678 108.800 0.043 0.000 2.565 67 G HA2 -0.311 3.649 3.960 0.000 0.000 0.295 67 G HA3 -0.311 3.649 3.960 0.000 0.000 0.295 67 G C 0.143 175.067 174.900 0.041 0.000 1.165 67 G CA 0.184 45.305 45.100 0.035 0.000 0.977 67 G HN 0.128 nan 8.290 nan 0.000 0.546 68 T N 1.007 115.581 114.554 0.033 0.000 2.749 68 T HA 0.530 4.880 4.350 0.000 0.000 0.295 68 T C -0.261 174.458 174.700 0.031 0.000 0.936 68 T CA 0.517 62.636 62.100 0.031 0.000 1.060 68 T CB 1.486 70.368 68.868 0.023 0.000 0.904 68 T HN 1.309 nan 8.240 nan 0.000 0.500 69 V N 5.165 125.097 119.914 0.031 0.000 2.876 69 V HA 0.717 4.837 4.120 0.000 0.000 0.312 69 V C -1.471 174.616 176.094 -0.011 0.000 1.085 69 V CA -1.125 61.184 62.300 0.015 0.000 0.945 69 V CB 2.112 33.955 31.823 0.034 0.000 1.017 69 V HN 0.714 nan 8.190 nan 0.000 0.428 70 L N 7.474 128.680 121.223 -0.029 0.000 2.298 70 L HA 0.661 5.001 4.340 0.000 0.000 0.284 70 L C -0.789 176.032 176.870 -0.082 0.000 1.013 70 L CA 0.155 54.972 54.840 -0.037 0.000 0.824 70 L CB 1.010 43.057 42.059 -0.021 0.000 1.221 70 L HN 0.572 nan 8.230 nan 0.000 0.418 71 I N 5.313 125.821 120.570 -0.103 0.000 2.336 71 I HA 0.405 4.575 4.170 0.000 0.000 0.292 71 I C 0.317 176.376 176.117 -0.096 0.000 0.991 71 I CA -0.682 60.522 61.300 -0.161 0.000 1.227 71 I CB 0.962 38.817 38.000 -0.242 0.000 1.366 71 I HN 0.522 nan 8.210 nan 0.000 0.466 72 R N 4.283 124.727 120.500 -0.094 0.000 2.370 72 R HA 0.118 4.458 4.340 0.000 0.000 0.309 72 R C 1.367 177.639 176.300 -0.047 0.000 1.059 72 R CA 0.023 56.089 56.100 -0.057 0.000 0.981 72 R CB 0.755 31.019 30.300 -0.060 0.000 0.972 72 R HN 0.924 nan 8.270 nan 0.000 0.437 73 G N 2.577 111.373 108.800 -0.006 0.000 2.503 73 G HA2 -0.383 3.577 3.960 0.000 0.000 0.221 73 G HA3 -0.383 3.577 3.960 0.000 0.000 0.221 73 G C 1.061 175.962 174.900 0.002 0.000 1.131 73 G CA 1.183 46.291 45.100 0.014 0.000 0.756 73 G HN 0.708 nan 8.290 nan 0.000 0.572 74 D N 0.941 121.338 120.400 -0.004 0.000 2.203 74 D HA -0.128 4.512 4.640 0.000 0.000 0.199 74 D C 1.995 178.285 176.300 -0.017 0.000 0.997 74 D CA 1.260 55.255 54.000 -0.008 0.000 0.863 74 D CB -0.217 40.571 40.800 -0.020 0.000 0.928 74 D HN 0.302 nan 8.370 nan 0.000 0.458 75 N N -0.277 118.402 118.700 -0.036 0.000 2.422 75 N HA 0.033 4.773 4.740 0.000 0.000 0.181 75 N C 0.272 175.752 175.510 -0.051 0.000 1.080 75 N CA 0.039 53.063 53.050 -0.044 0.000 0.893 75 N CB 0.422 38.870 38.487 -0.064 0.000 0.973 75 N HN 0.347 nan 8.380 nan 0.000 0.456 76 I N 1.068 121.608 120.570 -0.050 0.000 2.556 76 I HA -0.045 4.125 4.170 0.000 0.000 0.284 76 I C 1.380 177.474 176.117 -0.038 0.000 1.114 76 I CA -0.185 61.080 61.300 -0.059 0.000 1.418 76 I CB 1.239 39.212 38.000 -0.046 0.000 1.394 76 I HN -0.211 nan 8.210 nan 0.000 0.552 77 V N 6.469 126.342 119.914 -0.069 0.000 2.490 77 V HA 0.008 4.128 4.120 0.000 0.000 0.238 77 V C -0.211 175.930 176.094 0.078 0.000 1.056 77 V CA 0.800 63.095 62.300 -0.009 0.000 1.075 77 V CB -0.061 31.743 31.823 -0.031 0.000 0.746 77 V HN 0.773 nan 8.190 nan 0.000 0.479 78 Y N -1.708 118.594 120.300 0.003 0.000 2.625 78 Y HA 0.808 5.358 4.550 0.000 0.000 0.338 78 Y C -1.174 174.721 175.900 -0.008 0.000 1.123 78 Y CA -2.273 55.824 58.100 -0.005 0.000 1.046 78 Y CB 1.088 39.546 38.460 -0.003 0.000 1.299 78 Y HN 0.005 nan 8.280 nan 0.000 0.464 79 I N 2.365 123.113 120.570 0.297 0.000 2.608 79 I HA 0.672 4.842 4.170 0.000 0.000 0.295 79 I C -0.603 175.634 176.117 0.200 0.000 1.049 79 I CA -0.810 60.594 61.300 0.173 0.000 1.063 79 I CB 2.217 40.233 38.000 0.028 0.000 1.248 79 I HN 0.758 nan 8.210 nan 0.000 0.424 80 S N 4.489 120.292 115.700 0.170 0.000 2.579 80 S HA 0.609 5.079 4.470 0.000 0.000 0.272 80 S C -0.204 174.431 174.600 0.059 0.000 1.141 80 S CA -0.613 57.647 58.200 0.100 0.000 0.843 80 S CB 2.282 65.550 63.200 0.114 0.000 1.122 80 S HN 0.741 nan 8.310 nan 0.000 0.468 81 R N 1.352 121.868 120.500 0.026 0.000 2.342 81 R HA 0.360 4.700 4.340 0.000 0.000 0.179 81 R C 0.968 177.275 176.300 0.012 0.000 0.989 81 R CA 0.208 56.318 56.100 0.017 0.000 1.125 81 R CB -0.837 29.465 30.300 0.003 0.000 1.211 81 R HN 0.929 nan 8.270 nan 0.000 0.568 82 G N 3.662 112.461 108.800 -0.001 0.000 2.946 82 G HA2 -0.294 3.666 3.960 0.000 0.000 0.333 82 G HA3 -0.294 3.666 3.960 0.000 0.000 0.333 82 G C -0.490 174.408 174.900 -0.005 0.000 0.155 82 G CA 0.413 45.507 45.100 -0.010 0.000 1.247 82 G HN 0.193 nan 8.290 nan 0.000 0.506 83 K N 0.000 120.395 120.400 -0.008 0.000 2.780 83 K HA 0.000 4.320 4.320 0.000 0.000 0.191 83 K CA 0.000 56.284 56.287 -0.004 0.000 0.838 83 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 83 K HN 0.000 nan 8.250 nan 0.000 0.543