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 1jbm_1_G DATA FIRST_RESID 12 DATA SEQUENCE QRPLDALGNS LNSPVIIKLK GDREFRGVLK SFDLHMNLVL NDAEELEDGE DATA SEQUENCE VTRRLGTVLI RGDNIVYISR GKLA 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 0.000 176.000 176.000 -0.000 0.000 0.000 12 Q CA 0.000 55.804 55.803 0.001 0.000 0.000 12 Q CB 0.000 28.740 28.738 0.004 0.000 0.000 13 R N 2.029 122.531 120.500 0.003 0.000 2.598 13 R HA 0.522 4.862 4.340 -0.001 0.000 0.279 13 R C -2.096 174.200 176.300 -0.006 0.000 0.984 13 R CA -1.721 54.380 56.100 0.001 0.000 0.999 13 R CB 0.414 30.718 30.300 0.007 0.000 1.114 13 R HN -0.230 nan 8.270 nan 0.000 0.493 14 P HA -0.215 nan 4.420 nan 0.000 0.217 14 P C 1.052 178.328 177.300 -0.041 0.000 1.158 14 P CA 1.371 64.456 63.100 -0.024 0.000 0.887 14 P CB 0.083 31.773 31.700 -0.017 0.000 0.792 15 L N -0.773 120.440 121.223 -0.016 0.000 2.127 15 L HA -0.204 4.136 4.340 -0.001 0.000 0.211 15 L C 1.856 178.719 176.870 -0.011 0.000 1.089 15 L CA 1.435 56.273 54.840 -0.004 0.000 0.757 15 L CB -0.865 41.249 42.059 0.090 0.000 0.899 15 L HN 0.016 nan 8.230 nan 0.000 0.434 16 D N -0.039 120.366 120.400 0.009 0.000 2.178 16 D HA -0.131 4.509 4.640 -0.001 0.000 0.202 16 D C 2.227 178.508 176.300 -0.031 0.000 0.974 16 D CA 1.335 55.348 54.000 0.021 0.000 0.841 16 D CB 0.005 40.818 40.800 0.021 0.000 0.953 16 D HN 0.358 nan 8.370 nan 0.000 0.478 17 A N 0.806 123.586 122.820 -0.066 0.000 2.015 17 A HA -0.066 4.254 4.320 -0.001 0.000 0.219 17 A C 2.321 179.809 177.584 -0.159 0.000 1.163 17 A CA 0.552 52.539 52.037 -0.084 0.000 0.646 17 A CB -0.592 18.366 19.000 -0.071 0.000 0.806 17 A HN 0.176 nan 8.150 nan 0.000 0.448 18 L N -0.881 120.162 121.223 -0.300 0.000 2.093 18 L HA -0.117 4.223 4.340 -0.001 0.000 0.208 18 L C 2.781 179.331 176.870 -0.532 0.000 1.085 18 L CA 1.122 55.606 54.840 -0.593 0.000 0.755 18 L CB -0.717 40.606 42.059 -1.227 0.000 0.904 18 L HN 0.510 nan 8.230 nan 0.000 0.435 19 G N -0.209 108.437 108.800 -0.257 0.000 2.422 19 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.218 19 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.218 19 G C 1.240 176.189 174.900 0.081 0.000 1.146 19 G CA 0.541 45.737 45.100 0.161 0.000 0.769 19 G HN 0.352 nan 8.290 nan 0.000 0.547 20 N N 0.509 119.211 118.700 0.003 0.000 2.461 20 N HA 0.035 4.774 4.740 -0.001 0.000 0.188 20 N C 1.648 177.156 175.510 -0.003 0.000 1.134 20 N CA 0.357 53.412 53.050 0.008 0.000 0.878 20 N CB 0.395 38.879 38.487 -0.004 0.000 0.972 20 N HN 0.145 nan 8.380 nan 0.000 0.456 21 S N 0.124 115.807 115.700 -0.029 0.000 2.556 21 S HA 0.264 4.733 4.470 -0.001 0.000 0.216 21 S C 0.715 175.323 174.600 0.013 0.000 0.970 21 S CA -0.354 57.831 58.200 -0.025 0.000 0.912 21 S CB 0.473 63.632 63.200 -0.068 0.000 0.790 21 S HN 0.215 nan 8.310 nan 0.000 0.504 22 L N 2.668 123.924 121.223 0.056 0.000 2.490 22 L HA 0.074 4.413 4.340 -0.001 0.000 0.274 22 L C 0.590 177.496 176.870 0.059 0.000 1.201 22 L CA -0.087 54.810 54.840 0.096 0.000 0.869 22 L CB 0.033 42.178 42.059 0.143 0.000 1.123 22 L HN 0.245 nan 8.230 nan 0.000 0.484 23 N N 0.131 118.864 118.700 0.055 0.000 2.863 23 N HA -0.172 4.567 4.740 -0.001 0.000 0.245 23 N C -0.305 175.223 175.510 0.031 0.000 1.001 23 N CA 1.107 54.181 53.050 0.039 0.000 0.901 23 N CB -0.887 37.621 38.487 0.034 0.000 1.124 23 N HN 0.555 nan 8.380 nan 0.000 0.582 24 S N 0.712 116.429 115.700 0.028 0.000 2.651 24 S HA 0.583 5.053 4.470 -0.001 0.000 0.291 24 S C -2.238 172.377 174.600 0.025 0.000 1.141 24 S CA -0.892 57.321 58.200 0.022 0.000 1.027 24 S CB 2.448 65.657 63.200 0.014 0.000 1.043 24 S HN 0.027 nan 8.310 nan 0.000 0.530 25 P HA 0.343 nan 4.420 nan 0.000 0.278 25 P C -0.943 176.377 177.300 0.033 0.000 1.238 25 P CA -0.331 62.787 63.100 0.030 0.000 0.794 25 P CB 0.753 32.470 31.700 0.028 0.000 0.955 26 V N 0.070 120.011 119.914 0.044 0.000 3.130 26 V HA 0.635 4.755 4.120 -0.001 0.000 0.310 26 V C -0.502 175.638 176.094 0.076 0.000 1.158 26 V CA -1.177 61.155 62.300 0.052 0.000 1.029 26 V CB 2.153 34.001 31.823 0.042 0.000 1.057 26 V HN 0.306 nan 8.190 nan 0.000 0.436 27 I N 2.985 123.616 120.570 0.101 0.000 2.406 27 I HA 0.530 4.699 4.170 -0.001 0.000 0.290 27 I C -1.126 175.075 176.117 0.139 0.000 0.999 27 I CA -0.565 60.811 61.300 0.126 0.000 1.124 27 I CB 1.887 39.985 38.000 0.164 0.000 1.289 27 I HN 0.411 nan 8.210 nan 0.000 0.441 28 I N 5.734 126.361 120.570 0.095 0.000 2.389 28 I HA 0.376 4.546 4.170 -0.001 0.000 0.288 28 I C -0.219 175.853 176.117 -0.075 0.000 0.999 28 I CA -0.907 60.418 61.300 0.041 0.000 1.129 28 I CB 1.452 39.528 38.000 0.126 0.000 1.288 28 I HN 0.460 nan 8.210 nan 0.000 0.444 29 K N 7.316 127.481 120.400 -0.392 0.000 2.274 29 K HA 0.707 5.026 4.320 -0.001 0.000 0.262 29 K C -1.369 175.067 176.600 -0.273 0.000 0.961 29 K CA -0.312 55.692 56.287 -0.472 0.000 0.833 29 K CB 1.201 33.030 32.500 -1.117 0.000 1.102 29 K HN 0.558 nan 8.250 nan 0.000 0.436 30 L N 2.906 124.068 121.223 -0.102 0.000 2.365 30 L HA 0.504 4.843 4.340 -0.001 0.000 0.267 30 L C 0.212 177.058 176.870 -0.040 0.000 1.033 30 L CA -1.378 53.445 54.840 -0.027 0.000 0.802 30 L CB 1.267 43.374 42.059 0.081 0.000 1.267 30 L HN 0.576 nan 8.230 nan 0.000 0.457 31 K N 0.465 120.856 120.400 -0.014 0.000 2.448 31 K HA 0.235 4.554 4.320 -0.001 0.000 0.278 31 K C 0.781 177.379 176.600 -0.003 0.000 1.009 31 K CA 0.865 57.148 56.287 -0.007 0.000 0.995 31 K CB 0.317 32.820 32.500 0.004 0.000 0.917 31 K HN 0.895 nan 8.250 nan 0.000 0.481 32 G N 2.418 111.214 108.800 -0.006 0.000 2.175 32 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.244 32 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.244 32 G C 0.009 174.898 174.900 -0.019 0.000 0.982 32 G CA 0.083 45.180 45.100 -0.006 0.000 0.641 32 G HN 0.854 nan 8.290 nan 0.000 0.527 33 D N -1.415 118.966 120.400 -0.032 0.000 3.077 33 D HA -0.170 4.470 4.640 -0.001 0.000 0.212 33 D C 0.782 177.032 176.300 -0.083 0.000 1.125 33 D CA 1.681 55.649 54.000 -0.053 0.000 0.970 33 D CB -0.912 39.866 40.800 -0.037 0.000 1.110 33 D HN 0.989 nan 8.370 nan 0.000 0.419 34 R N 1.198 121.651 120.500 -0.077 0.000 2.643 34 R HA 0.260 4.600 4.340 -0.001 0.000 0.270 34 R C 0.101 176.258 176.300 -0.239 0.000 1.061 34 R CA 0.334 56.340 56.100 -0.157 0.000 1.107 34 R CB 0.767 31.034 30.300 -0.056 0.000 0.999 34 R HN 0.158 nan 8.270 nan 0.000 0.460 35 E N 2.870 122.794 120.200 -0.460 0.000 2.293 35 E HA 0.344 4.694 4.350 -0.001 0.000 0.270 35 E C -1.670 174.489 176.600 -0.736 0.000 0.879 35 E CA -0.706 55.463 56.400 -0.386 0.000 0.756 35 E CB 1.052 30.620 29.700 -0.219 0.000 1.208 35 E HN 0.397 nan 8.360 nan 0.000 0.428 36 F N 1.521 121.447 119.950 -0.040 0.000 2.576 36 F HA 0.581 5.108 4.527 0.001 0.000 0.313 36 F C 0.030 175.826 175.800 -0.007 0.000 1.078 36 F CA -0.823 57.166 58.000 -0.019 0.000 0.921 36 F CB 2.008 40.997 39.000 -0.018 0.000 1.232 36 F HN 0.216 nan 8.300 nan 0.000 0.459 37 R N 1.109 121.703 120.500 0.157 0.000 2.628 37 R HA 0.832 5.171 4.340 -0.001 0.000 0.288 37 R C -0.501 175.862 176.300 0.105 0.000 0.980 37 R CA -1.077 55.086 56.100 0.105 0.000 0.891 37 R CB 2.328 32.663 30.300 0.057 0.000 1.188 37 R HN 0.937 nan 8.270 nan 0.000 0.450 38 G N 0.577 109.428 108.800 0.085 0.000 2.428 38 G HA2 0.297 4.257 3.960 -0.001 0.000 0.304 38 G HA3 0.297 4.257 3.960 -0.001 0.000 0.304 38 G C -1.703 173.228 174.900 0.053 0.000 1.303 38 G CA -0.594 44.547 45.100 0.068 0.000 0.825 38 G HN 0.269 nan 8.290 nan 0.000 0.484 39 V N 0.848 120.789 119.914 0.044 0.000 2.407 39 V HA 0.431 4.550 4.120 -0.001 0.000 0.278 39 V C 0.220 176.339 176.094 0.042 0.000 1.037 39 V CA -0.559 61.765 62.300 0.039 0.000 0.900 39 V CB 1.211 33.055 31.823 0.034 0.000 0.983 39 V HN 0.687 nan 8.190 nan 0.000 0.459 40 L N 6.937 128.187 121.223 0.045 0.000 2.418 40 L HA 0.294 4.633 4.340 -0.001 0.000 0.274 40 L C 1.054 177.969 176.870 0.076 0.000 1.135 40 L CA 0.804 55.680 54.840 0.059 0.000 0.870 40 L CB 0.334 42.424 42.059 0.051 0.000 1.154 40 L HN 0.503 nan 8.230 nan 0.000 0.462 41 K N 2.196 122.645 120.400 0.081 0.000 2.350 41 K HA 0.309 4.629 4.320 -0.001 0.000 0.196 41 K C 0.079 176.734 176.600 0.091 0.000 1.084 41 K CA 0.791 57.121 56.287 0.072 0.000 0.967 41 K CB 0.340 32.865 32.500 0.042 0.000 0.950 41 K HN 0.772 nan 8.250 nan 0.000 0.512 42 S N -0.368 115.408 115.700 0.126 0.000 2.611 42 S HA 0.707 5.176 4.470 -0.001 0.000 0.268 42 S C -1.065 173.667 174.600 0.221 0.000 1.156 42 S CA -1.080 57.185 58.200 0.108 0.000 0.817 42 S CB 1.287 64.480 63.200 -0.012 0.000 1.122 42 S HN 0.123 nan 8.310 nan 0.000 0.466 43 F N -0.989 118.961 119.950 0.001 0.000 2.741 43 F HA 0.849 5.375 4.527 -0.001 0.000 0.311 43 F C -1.566 174.238 175.800 0.007 0.000 1.149 43 F CA -0.882 57.121 58.000 0.004 0.000 0.930 43 F CB 0.320 39.323 39.000 0.004 0.000 1.312 43 F HN 0.779 nan 8.300 nan 0.000 0.450 44 D N 1.002 121.456 120.400 0.089 0.000 2.553 44 D HA 0.416 5.055 4.640 -0.001 0.000 0.249 44 D C 0.823 177.189 176.300 0.110 0.000 1.062 44 D CA -0.549 53.448 54.000 -0.004 0.000 1.085 44 D CB 0.709 41.535 40.800 0.042 0.000 1.350 44 D HN 0.796 nan 8.370 nan 0.000 0.575 45 L N -1.994 119.199 121.223 -0.049 0.000 2.450 45 L HA 0.109 4.449 4.340 -0.001 0.000 0.224 45 L C 1.039 177.783 176.870 -0.209 0.000 1.149 45 L CA 1.391 56.159 54.840 -0.120 0.000 0.816 45 L CB -1.284 40.640 42.059 -0.225 0.000 0.932 45 L HN 0.416 nan 8.230 nan 0.000 0.449 46 H N -0.352 118.760 119.070 0.069 0.000 2.539 46 H HA 0.345 4.900 4.556 -0.001 0.000 0.269 46 H C 0.650 176.014 175.328 0.060 0.000 0.980 46 H CA 0.416 56.494 56.048 0.050 0.000 1.152 46 H CB 0.073 29.853 29.762 0.030 0.000 1.407 46 H HN 0.200 nan 8.280 nan 0.000 0.564 47 M N -0.007 119.692 119.600 0.165 0.000 2.818 47 M HA -0.225 4.254 4.480 -0.001 0.000 0.204 47 M C -0.811 175.568 176.300 0.131 0.000 0.552 47 M CA 0.091 55.478 55.300 0.146 0.000 0.687 47 M CB -1.286 31.362 32.600 0.079 0.000 2.512 47 M HN 0.314 nan 8.290 nan 0.000 0.563 48 N N 1.730 120.519 118.700 0.148 0.000 2.479 48 N HA 0.623 5.363 4.740 -0.001 0.000 0.257 48 N C -0.369 175.208 175.510 0.112 0.000 1.232 48 N CA 0.415 53.520 53.050 0.091 0.000 0.920 48 N CB 0.827 39.359 38.487 0.076 0.000 1.105 48 N HN 0.374 nan 8.380 nan 0.000 0.444 49 L N 0.281 121.542 121.223 0.063 0.000 2.376 49 L HA 0.583 4.922 4.340 -0.001 0.000 0.258 49 L C -0.639 176.248 176.870 0.029 0.000 1.013 49 L CA -1.129 53.762 54.840 0.084 0.000 0.822 49 L CB 2.071 44.164 42.059 0.056 0.000 1.388 49 L HN 0.031 nan 8.230 nan 0.000 0.413 50 V N 2.717 122.658 119.914 0.045 0.000 2.487 50 V HA 0.516 4.636 4.120 -0.001 0.000 0.298 50 V C -0.242 175.863 176.094 0.019 0.000 1.028 50 V CA -0.349 61.957 62.300 0.011 0.000 0.860 50 V CB 2.042 33.872 31.823 0.012 0.000 0.991 50 V HN 0.462 nan 8.190 nan 0.000 0.427 51 L N 4.162 125.383 121.223 -0.003 0.000 2.330 51 L HA 0.666 5.006 4.340 -0.001 0.000 0.271 51 L C -0.374 176.505 176.870 0.016 0.000 1.013 51 L CA -0.719 54.130 54.840 0.015 0.000 0.816 51 L CB 2.070 44.139 42.059 0.017 0.000 1.287 51 L HN 0.510 nan 8.230 nan 0.000 0.435 52 N N 0.280 118.995 118.700 0.026 0.000 2.384 52 N HA 0.243 4.982 4.740 -0.001 0.000 0.301 52 N C -0.740 174.789 175.510 0.031 0.000 1.133 52 N CA -0.430 52.634 53.050 0.024 0.000 0.853 52 N CB 1.299 39.800 38.487 0.023 0.000 1.241 52 N HN 0.479 nan 8.380 nan 0.000 0.502 53 D N -0.782 119.636 120.400 0.030 0.000 2.701 53 D HA -0.175 4.464 4.640 -0.001 0.000 0.235 53 D C -0.601 175.728 176.300 0.047 0.000 1.155 53 D CA 0.694 54.714 54.000 0.034 0.000 0.649 53 D CB -0.910 39.907 40.800 0.029 0.000 1.050 53 D HN 0.598 nan 8.370 nan 0.000 0.425 54 A N 0.348 123.204 122.820 0.059 0.000 2.322 54 A HA 0.559 4.878 4.320 -0.001 0.000 0.269 54 A C 0.458 178.106 177.584 0.107 0.000 1.094 54 A CA -0.166 51.928 52.037 0.096 0.000 0.807 54 A CB 0.976 20.044 19.000 0.113 0.000 1.047 54 A HN 0.149 nan 8.150 nan 0.000 0.487 55 E N 0.350 120.624 120.200 0.122 0.000 2.272 55 E HA 0.339 4.688 4.350 -0.001 0.000 0.269 55 E C -1.127 175.509 176.600 0.061 0.000 0.877 55 E CA -0.519 55.929 56.400 0.081 0.000 0.755 55 E CB 2.278 31.998 29.700 0.035 0.000 1.192 55 E HN 0.753 nan 8.360 nan 0.000 0.422 56 E N 3.512 123.707 120.200 -0.008 0.000 2.197 56 E HA 0.380 4.729 4.350 -0.001 0.000 0.281 56 E C -1.330 175.125 176.600 -0.242 0.000 0.995 56 E CA -0.525 55.701 56.400 -0.291 0.000 0.808 56 E CB 0.709 30.288 29.700 -0.203 0.000 1.093 56 E HN 0.296 nan 8.360 nan 0.000 0.394 57 L N 3.469 124.502 121.223 -0.316 0.000 2.354 57 L HA 0.497 4.836 4.340 -0.001 0.000 0.269 57 L C -0.301 176.457 176.870 -0.188 0.000 1.005 57 L CA -0.575 54.152 54.840 -0.188 0.000 0.819 57 L CB 2.053 44.033 42.059 -0.131 0.000 1.311 57 L HN 0.546 nan 8.230 nan 0.000 0.423 58 E N 1.047 121.175 120.200 -0.119 0.000 2.246 58 E HA 0.233 4.582 4.350 -0.001 0.000 0.266 58 E C -1.177 175.386 176.600 -0.062 0.000 0.880 58 E CA -0.586 55.758 56.400 -0.094 0.000 0.762 58 E CB 1.714 31.368 29.700 -0.077 0.000 1.180 58 E HN 0.608 nan 8.360 nan 0.000 0.416 59 D N 1.948 122.318 120.400 -0.051 0.000 2.733 59 D HA -0.238 4.401 4.640 -0.001 0.000 0.232 59 D C 0.810 177.092 176.300 -0.029 0.000 1.161 59 D CA 1.689 55.669 54.000 -0.033 0.000 0.653 59 D CB -0.888 39.896 40.800 -0.026 0.000 1.052 59 D HN 0.941 nan 8.370 nan 0.000 0.424 60 G N -1.089 107.690 108.800 -0.034 0.000 2.176 60 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.253 60 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.253 60 G C 0.102 174.985 174.900 -0.027 0.000 0.979 60 G CA 0.292 45.376 45.100 -0.025 0.000 0.641 60 G HN 0.471 nan 8.290 nan 0.000 0.530 61 E N -0.213 119.966 120.200 -0.035 0.000 2.199 61 E HA 0.596 4.945 4.350 -0.001 0.000 0.269 61 E C 0.404 176.979 176.600 -0.041 0.000 0.899 61 E CA -0.632 55.750 56.400 -0.031 0.000 0.772 61 E CB 1.882 31.567 29.700 -0.025 0.000 1.155 61 E HN 0.267 nan 8.360 nan 0.000 0.408 62 V N 4.096 123.991 119.914 -0.032 0.000 2.493 62 V HA -0.016 4.103 4.120 -0.001 0.000 0.292 62 V C 1.044 177.117 176.094 -0.034 0.000 1.016 62 V CA 0.826 63.105 62.300 -0.035 0.000 1.097 62 V CB 0.960 32.773 31.823 -0.017 0.000 0.947 62 V HN 0.882 nan 8.190 nan 0.000 0.479 63 T N 4.774 119.298 114.554 -0.050 0.000 3.031 63 T HA 0.150 4.499 4.350 -0.001 0.000 0.254 63 T C 0.709 175.398 174.700 -0.018 0.000 1.060 63 T CA 0.520 62.596 62.100 -0.041 0.000 1.135 63 T CB 0.035 68.864 68.868 -0.065 0.000 0.896 63 T HN 0.694 nan 8.240 nan 0.000 0.472 64 R N 0.325 120.819 120.500 -0.009 0.000 2.634 64 R HA 0.455 4.795 4.340 -0.001 0.000 0.263 64 R C -2.087 174.234 176.300 0.036 0.000 1.060 64 R CA -0.710 55.401 56.100 0.019 0.000 0.898 64 R CB 1.222 31.545 30.300 0.039 0.000 1.253 64 R HN -0.074 nan 8.270 nan 0.000 0.461 65 R N 3.525 124.047 120.500 0.037 0.000 2.295 65 R HA 0.387 4.726 4.340 -0.001 0.000 0.324 65 R C 0.139 176.469 176.300 0.051 0.000 0.968 65 R CA -0.331 55.794 56.100 0.042 0.000 0.837 65 R CB 1.219 31.536 30.300 0.028 0.000 1.133 65 R HN 0.587 nan 8.270 nan 0.000 0.450 66 L N 1.760 123.023 121.223 0.066 0.000 2.537 66 L HA 0.269 4.609 4.340 -0.001 0.000 0.224 66 L C 1.270 178.164 176.870 0.039 0.000 1.065 66 L CA 0.601 55.477 54.840 0.061 0.000 0.860 66 L CB 0.230 42.343 42.059 0.090 0.000 1.086 66 L HN 1.026 nan 8.230 nan 0.000 0.482 67 G N 0.268 109.090 108.800 0.038 0.000 2.509 67 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.259 67 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.259 67 G C -0.023 174.890 174.900 0.021 0.000 1.169 67 G CA -0.110 45.005 45.100 0.026 0.000 0.953 67 G HN 0.074 nan 8.290 nan 0.000 0.563 68 T N 0.692 115.252 114.554 0.011 0.000 2.832 68 T HA 0.518 4.867 4.350 -0.001 0.000 0.296 68 T C -0.082 174.611 174.700 -0.012 0.000 0.968 68 T CA 0.575 62.676 62.100 0.002 0.000 1.107 68 T CB 1.542 70.410 68.868 0.000 0.000 0.916 68 T HN 1.619 nan 8.240 nan 0.000 0.517 69 V N 4.849 124.744 119.914 -0.030 0.000 2.841 69 V HA 0.717 4.837 4.120 -0.001 0.000 0.310 69 V C -1.646 174.395 176.094 -0.089 0.000 1.090 69 V CA -1.132 61.126 62.300 -0.070 0.000 0.930 69 V CB 2.079 33.836 31.823 -0.111 0.000 1.014 69 V HN 0.718 nan 8.190 nan 0.000 0.425 70 L N 7.510 128.676 121.223 -0.095 0.000 2.287 70 L HA 0.700 5.039 4.340 -0.001 0.000 0.287 70 L C -0.863 175.929 176.870 -0.130 0.000 1.022 70 L CA 0.027 54.818 54.840 -0.083 0.000 0.814 70 L CB 1.077 43.105 42.059 -0.051 0.000 1.217 70 L HN 0.606 nan 8.230 nan 0.000 0.420 71 I N 5.222 125.707 120.570 -0.142 0.000 2.354 71 I HA 0.448 4.617 4.170 -0.001 0.000 0.292 71 I C 0.258 176.321 176.117 -0.090 0.000 0.989 71 I CA -0.701 60.487 61.300 -0.186 0.000 1.188 71 I CB 1.195 39.036 38.000 -0.265 0.000 1.342 71 I HN 0.536 nan 8.210 nan 0.000 0.457 72 R N 3.758 124.213 120.500 -0.075 0.000 2.442 72 R HA 0.161 4.500 4.340 -0.001 0.000 0.291 72 R C 1.303 177.596 176.300 -0.012 0.000 1.069 72 R CA -0.009 56.072 56.100 -0.032 0.000 1.022 72 R CB 0.795 31.076 30.300 -0.032 0.000 0.976 72 R HN 0.916 nan 8.270 nan 0.000 0.443 73 G N 1.792 110.605 108.800 0.022 0.000 2.448 73 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.219 73 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.219 73 G C 0.955 175.874 174.900 0.033 0.000 1.127 73 G CA 0.606 45.730 45.100 0.040 0.000 0.766 73 G HN 0.686 nan 8.290 nan 0.000 0.552 74 D N 0.525 120.941 120.400 0.025 0.000 2.263 74 D HA -0.074 4.565 4.640 -0.001 0.000 0.208 74 D C 1.861 178.170 176.300 0.015 0.000 0.971 74 D CA 0.765 54.778 54.000 0.022 0.000 0.867 74 D CB -0.017 40.789 40.800 0.010 0.000 0.929 74 D HN 0.212 nan 8.370 nan 0.000 0.492 75 N N -0.211 118.494 118.700 0.008 0.000 2.280 75 N HA 0.074 4.813 4.740 -0.001 0.000 0.192 75 N C -0.050 175.464 175.510 0.006 0.000 1.109 75 N CA 0.001 53.056 53.050 0.009 0.000 0.855 75 N CB 0.775 39.269 38.487 0.011 0.000 0.974 75 N HN 0.317 nan 8.380 nan 0.000 0.482 76 I N 1.066 121.640 120.570 0.006 0.000 2.496 76 I HA -0.001 4.168 4.170 -0.001 0.000 0.285 76 I C 1.443 177.555 176.117 -0.008 0.000 1.080 76 I CA -0.206 61.090 61.300 -0.006 0.000 1.404 76 I CB 1.535 39.537 38.000 0.005 0.000 1.403 76 I HN -0.213 nan 8.210 nan 0.000 0.539 77 V N 6.983 126.865 119.914 -0.053 0.000 2.426 77 V HA -0.053 4.067 4.120 -0.001 0.000 0.242 77 V C -0.172 175.971 176.094 0.082 0.000 1.036 77 V CA 1.010 63.305 62.300 -0.010 0.000 1.044 77 V CB -0.263 31.529 31.823 -0.051 0.000 0.688 77 V HN 0.779 nan 8.190 nan 0.000 0.462 78 Y N -2.330 117.983 120.300 0.022 0.000 2.638 78 Y HA 0.760 5.309 4.550 -0.002 0.000 0.335 78 Y C -1.285 174.622 175.900 0.012 0.000 1.155 78 Y CA -2.501 55.605 58.100 0.010 0.000 1.046 78 Y CB 1.029 39.492 38.460 0.005 0.000 1.303 78 Y HN -0.068 nan 8.280 nan 0.000 0.460 79 I N 2.707 123.465 120.570 0.313 0.000 2.439 79 I HA 0.485 4.654 4.170 -0.001 0.000 0.285 79 I C -0.610 175.618 176.117 0.186 0.000 1.021 79 I CA -0.663 60.752 61.300 0.192 0.000 1.091 79 I CB 1.918 39.953 38.000 0.059 0.000 1.242 79 I HN 0.713 nan 8.210 nan 0.000 0.439 80 S N 4.987 120.814 115.700 0.213 0.000 2.532 80 S HA 0.505 4.975 4.470 -0.001 0.000 0.301 80 S C 0.618 175.250 174.600 0.054 0.000 1.083 80 S CA -0.663 57.592 58.200 0.092 0.000 1.025 80 S CB 1.736 64.978 63.200 0.070 0.000 1.056 80 S HN 0.670 nan 8.310 nan 0.000 0.494 81 R N 2.161 122.668 120.500 0.012 0.000 2.317 81 R HA 0.257 4.596 4.340 -0.001 0.000 0.208 81 R C 1.451 177.755 176.300 0.008 0.000 0.914 81 R CA 0.514 56.618 56.100 0.008 0.000 1.060 81 R CB -0.372 29.924 30.300 -0.007 0.000 1.015 81 R HN 0.960 nan 8.270 nan 0.000 0.498 82 G N 1.807 110.610 108.800 0.005 0.000 2.598 82 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.269 82 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.269 82 G C -0.659 174.238 174.900 -0.006 0.000 1.289 82 G CA -0.165 44.937 45.100 0.003 0.000 0.926 82 G HN 0.127 nan 8.290 nan 0.000 0.567 83 K N -0.862 119.537 120.400 -0.002 0.000 2.400 83 K HA 0.658 4.977 4.320 -0.001 0.000 0.246 83 K C 0.359 176.960 176.600 0.001 0.000 0.995 83 K CA -0.911 55.373 56.287 -0.004 0.000 0.840 83 K CB 1.721 34.216 32.500 -0.008 0.000 1.293 83 K HN 0.479 nan 8.250 nan 0.000 0.445 84 L N 1.321 122.544 121.223 -0.000 0.000 2.466 84 L HA 0.405 4.745 4.340 -0.001 0.000 0.257 84 L C 0.691 177.562 176.870 0.002 0.000 1.189 84 L CA 0.217 55.058 54.840 0.002 0.000 0.813 84 L CB 0.477 42.537 42.059 0.001 0.000 1.118 84 L HN 0.965 nan 8.230 nan 0.000 0.471 85 A N 0.000 122.822 122.820 0.003 0.000 0.000 85 A HA 0.000 4.319 4.320 -0.001 0.000 0.000 85 A CA 0.000 52.039 52.037 0.003 0.000 0.000 85 A CB 0.000 19.001 19.000 0.002 0.000 0.000 85 A HN 0.000 nan 8.150 nan 0.000 0.000