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 1tyg_1_G DATA FIRST_RESID 1 DATA SEQUENCE MLQLNGKDVK WKKDTGTIQD LLASYQLENK IVIVERNKEI IGKERYHEVE DATA SEQUENCE LCDRDVIEIV HFVG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.330 176.300 0.049 0.000 1.140 1 M CA 0.000 55.363 55.300 0.105 0.000 0.988 1 M CB 0.000 32.643 32.600 0.072 0.000 1.302 2 L N 1.871 123.107 121.223 0.023 0.000 2.354 2 L HA 0.714 5.054 4.340 0.000 0.000 0.264 2 L C -0.318 176.536 176.870 -0.026 0.000 1.008 2 L CA -1.071 53.747 54.840 -0.037 0.000 0.819 2 L CB 1.722 43.700 42.059 -0.135 0.000 1.339 2 L HN 0.707 nan 8.230 nan 0.000 0.420 3 Q N 2.409 122.187 119.800 -0.036 0.000 2.274 3 Q HA 0.462 4.802 4.340 0.000 0.000 0.280 3 Q C -1.583 174.389 176.000 -0.046 0.000 1.047 3 Q CA 0.466 56.250 55.803 -0.032 0.000 0.907 3 Q CB 0.612 29.330 28.738 -0.033 0.000 1.171 3 Q HN 0.629 nan 8.270 nan 0.000 0.381 4 L N 4.469 125.675 121.223 -0.029 0.000 2.482 4 L HA 0.371 4.711 4.340 0.000 0.000 0.269 4 L C -0.707 176.140 176.870 -0.037 0.000 0.967 4 L CA -1.116 53.702 54.840 -0.037 0.000 0.851 4 L CB 1.667 43.727 42.059 0.002 0.000 1.242 4 L HN 0.819 nan 8.230 nan 0.000 0.404 5 N N 3.258 121.921 118.700 -0.061 0.000 2.691 5 N HA -0.227 4.513 4.740 0.000 0.000 0.277 5 N C 1.129 176.616 175.510 -0.038 0.000 1.029 5 N CA 1.414 54.426 53.050 -0.064 0.000 0.798 5 N CB -0.243 38.185 38.487 -0.098 0.000 0.922 5 N HN 1.144 nan 8.380 nan 0.000 0.562 6 G N -0.891 107.891 108.800 -0.029 0.000 2.347 6 G HA2 -0.369 3.591 3.960 0.000 0.000 0.247 6 G HA3 -0.369 3.591 3.960 0.000 0.000 0.247 6 G C 0.263 175.158 174.900 -0.007 0.000 1.037 6 G CA 1.024 46.114 45.100 -0.017 0.000 0.622 6 G HN 0.624 nan 8.290 nan 0.000 0.521 7 K N 0.711 121.109 120.400 -0.002 0.000 2.139 7 K HA 0.489 4.809 4.320 0.000 0.000 0.243 7 K C -1.298 175.310 176.600 0.013 0.000 0.983 7 K CA -0.738 55.555 56.287 0.011 0.000 0.890 7 K CB 0.891 33.405 32.500 0.024 0.000 1.090 7 K HN 0.082 nan 8.250 nan 0.000 0.445 8 D N 1.557 121.969 120.400 0.020 0.000 2.217 8 D HA 0.383 5.023 4.640 0.000 0.000 0.243 8 D C -1.027 175.296 176.300 0.039 0.000 1.054 8 D CA -0.250 53.764 54.000 0.023 0.000 0.838 8 D CB 1.666 42.477 40.800 0.017 0.000 1.162 8 D HN 0.305 nan 8.370 nan 0.000 0.472 9 V N -0.320 119.623 119.914 0.048 0.000 3.147 9 V HA 0.549 4.670 4.120 0.000 0.000 0.306 9 V C -0.279 175.871 176.094 0.093 0.000 1.209 9 V CA -1.144 61.201 62.300 0.074 0.000 1.023 9 V CB 2.156 34.039 31.823 0.099 0.000 1.059 9 V HN 0.228 nan 8.190 nan 0.000 0.435 10 K N 1.484 121.952 120.400 0.112 0.000 2.098 10 K HA 0.454 4.774 4.320 0.000 0.000 0.261 10 K C -1.225 175.531 176.600 0.260 0.000 0.987 10 K CA -0.429 55.941 56.287 0.138 0.000 0.916 10 K CB 2.009 34.559 32.500 0.082 0.000 1.039 10 K HN 0.887 nan 8.250 nan 0.000 0.455 11 W N 3.257 124.546 121.300 -0.017 0.000 2.631 11 W HA 0.241 4.901 4.660 0.001 0.000 0.321 11 W C -1.043 175.458 176.519 -0.029 0.000 1.004 11 W CA -0.915 56.413 57.345 -0.027 0.000 1.291 11 W CB 1.315 30.764 29.460 -0.017 0.000 1.300 11 W HN 0.352 nan 8.180 nan 0.000 0.422 12 K N 3.739 123.877 120.400 -0.437 0.000 2.368 12 K HA 0.262 4.582 4.320 0.000 0.000 0.282 12 K C 0.877 177.169 176.600 -0.512 0.000 1.035 12 K CA 1.319 57.370 56.287 -0.394 0.000 0.973 12 K CB 0.962 33.281 32.500 -0.302 0.000 0.957 12 K HN 0.524 nan 8.250 nan 0.000 0.474 13 K N 2.252 122.478 120.400 -0.290 0.000 3.379 13 K HA -0.236 4.084 4.320 0.000 0.000 0.300 13 K C 0.485 176.983 176.600 -0.171 0.000 1.302 13 K CA 1.628 57.783 56.287 -0.219 0.000 0.877 13 K CB -2.986 29.382 32.500 -0.220 0.000 1.343 13 K HN 0.993 nan 8.250 nan 0.000 0.488 14 D N -2.551 117.769 120.400 -0.133 0.000 4.539 14 D HA -0.218 4.422 4.640 0.000 0.000 0.229 14 D C 0.711 177.053 176.300 0.069 0.000 0.808 14 D CA 2.850 56.851 54.000 0.001 0.000 1.904 14 D CB -1.768 39.034 40.800 0.004 0.000 1.096 14 D HN 1.671 nan 8.370 nan 0.000 0.404 15 T N 0.780 115.352 114.554 0.029 0.000 2.888 15 T HA 0.446 4.796 4.350 0.000 0.000 0.301 15 T C 0.285 175.042 174.700 0.094 0.000 1.001 15 T CA 0.874 63.009 62.100 0.057 0.000 1.147 15 T CB 1.048 69.928 68.868 0.021 0.000 0.931 15 T HN 0.768 nan 8.240 nan 0.000 0.541 16 G N 2.931 111.824 108.800 0.156 0.000 2.368 16 G HA2 0.544 4.504 3.960 0.000 0.000 0.293 16 G HA3 0.544 4.504 3.960 0.000 0.000 0.293 16 G C -0.604 174.398 174.900 0.170 0.000 1.467 16 G CA -0.226 45.004 45.100 0.216 0.000 0.804 16 G HN 1.079 nan 8.290 nan 0.000 0.535 17 T N -1.696 112.947 114.554 0.149 0.000 2.883 17 T HA 0.611 4.961 4.350 0.000 0.000 0.284 17 T C 1.339 176.039 174.700 -0.001 0.000 1.041 17 T CA -0.794 61.343 62.100 0.062 0.000 1.007 17 T CB 1.321 70.229 68.868 0.068 0.000 1.220 17 T HN 0.301 nan 8.240 nan 0.000 0.552 18 I N 0.328 120.824 120.570 -0.124 0.000 2.202 18 I HA -0.134 4.036 4.170 0.000 0.000 0.242 18 I C 2.808 178.715 176.117 -0.351 0.000 1.091 18 I CA 1.666 62.786 61.300 -0.299 0.000 1.368 18 I CB -1.192 36.532 38.000 -0.460 0.000 1.058 18 I HN 0.787 nan 8.210 nan 0.000 0.410 19 Q N 1.830 121.446 119.800 -0.307 0.000 2.082 19 Q HA -0.275 4.065 4.340 0.000 0.000 0.211 19 Q C 1.804 177.832 176.000 0.047 0.000 1.002 19 Q CA 2.467 58.211 55.803 -0.099 0.000 0.868 19 Q CB -0.259 28.592 28.738 0.188 0.000 0.931 19 Q HN 0.458 nan 8.270 nan 0.000 0.414 20 D N -0.244 120.225 120.400 0.116 0.000 2.149 20 D HA -0.200 4.440 4.640 0.000 0.000 0.194 20 D C 1.986 178.472 176.300 0.310 0.000 1.001 20 D CA 1.670 55.797 54.000 0.211 0.000 0.849 20 D CB -0.262 40.712 40.800 0.290 0.000 0.939 20 D HN 0.433 nan 8.370 nan 0.000 0.449 21 L N 0.265 121.614 121.223 0.209 0.000 2.083 21 L HA -0.132 4.208 4.340 0.000 0.000 0.209 21 L C 2.102 179.079 176.870 0.178 0.000 1.083 21 L CA 1.438 56.334 54.840 0.093 0.000 0.752 21 L CB -0.486 41.379 42.059 -0.323 0.000 0.899 21 L HN -0.067 nan 8.230 nan 0.000 0.433 22 L N -0.076 121.221 121.223 0.123 0.000 2.395 22 L HA 0.075 4.415 4.340 0.000 0.000 0.218 22 L C 2.730 179.711 176.870 0.185 0.000 1.130 22 L CA 0.754 55.701 54.840 0.177 0.000 0.826 22 L CB -0.766 41.380 42.059 0.144 0.000 0.941 22 L HN 0.398 nan 8.230 nan 0.000 0.451 23 A N 0.052 122.969 122.820 0.161 0.000 1.902 23 A HA -0.215 4.105 4.320 0.000 0.000 0.217 23 A C 2.480 180.122 177.584 0.096 0.000 1.181 23 A CA 1.950 54.063 52.037 0.126 0.000 0.623 23 A CB -0.693 18.373 19.000 0.110 0.000 0.818 23 A HN 0.479 nan 8.150 nan 0.000 0.443 24 S N -2.551 113.201 115.700 0.086 0.000 2.561 24 S HA 0.001 4.471 4.470 0.000 0.000 0.225 24 S C 1.271 175.797 174.600 -0.123 0.000 0.977 24 S CA 0.822 58.997 58.200 -0.042 0.000 0.926 24 S CB -0.467 62.690 63.200 -0.071 0.000 0.769 24 S HN 0.517 nan 8.310 nan 0.000 0.533 25 Y N 0.574 120.935 120.300 0.102 0.000 2.445 25 Y HA 0.431 4.981 4.550 0.001 0.000 0.247 25 Y C 0.721 176.662 175.900 0.070 0.000 1.129 25 Y CA -0.571 57.577 58.100 0.080 0.000 1.251 25 Y CB 0.184 38.685 38.460 0.068 0.000 1.176 25 Y HN 0.221 nan 8.280 nan 0.000 0.522 26 Q N -0.419 119.502 119.800 0.203 0.000 2.493 26 Q HA -0.152 4.188 4.340 0.000 0.000 0.276 26 Q C -0.832 175.246 176.000 0.130 0.000 1.041 26 Q CA 0.735 56.622 55.803 0.140 0.000 0.988 26 Q CB -1.963 26.846 28.738 0.118 0.000 1.287 26 Q HN 0.477 nan 8.270 nan 0.000 0.530 27 L N -2.685 118.625 121.223 0.145 0.000 3.320 27 L HA 0.301 4.641 4.340 0.000 0.000 0.331 27 L C 0.982 177.932 176.870 0.133 0.000 1.306 27 L CA -0.535 54.380 54.840 0.126 0.000 0.892 27 L CB 0.346 42.478 42.059 0.122 0.000 1.337 27 L HN 0.082 nan 8.230 nan 0.000 0.604 28 E N -0.265 120.012 120.200 0.130 0.000 2.208 28 E HA -0.068 4.282 4.350 0.000 0.000 0.193 28 E C 1.115 177.780 176.600 0.107 0.000 0.988 28 E CA 0.788 57.270 56.400 0.137 0.000 0.828 28 E CB 0.072 29.846 29.700 0.122 0.000 0.763 28 E HN 0.424 nan 8.360 nan 0.000 0.478 29 N N 0.117 118.867 118.700 0.083 0.000 2.322 29 N HA 0.016 4.756 4.740 0.000 0.000 0.181 29 N C 0.855 176.395 175.510 0.050 0.000 1.088 29 N CA 0.734 53.818 53.050 0.057 0.000 0.885 29 N CB 0.345 38.862 38.487 0.050 0.000 1.013 29 N HN 0.161 nan 8.380 nan 0.000 0.472 30 K N 0.839 121.278 120.400 0.066 0.000 2.916 30 K HA 0.302 4.622 4.320 0.000 0.000 0.320 30 K C 0.124 176.761 176.600 0.062 0.000 1.032 30 K CA 0.085 56.412 56.287 0.066 0.000 1.074 30 K CB -0.486 32.065 32.500 0.085 0.000 1.192 30 K HN 0.079 nan 8.250 nan 0.000 0.468 31 I N 0.380 121.001 120.570 0.084 0.000 2.404 31 I HA 0.501 4.671 4.170 0.000 0.000 0.293 31 I C -0.927 175.256 176.117 0.111 0.000 0.992 31 I CA -0.482 60.878 61.300 0.100 0.000 1.149 31 I CB 1.753 39.834 38.000 0.135 0.000 1.315 31 I HN 0.512 nan 8.210 nan 0.000 0.446 32 V N 5.784 125.746 119.914 0.079 0.000 3.120 32 V HA 0.647 4.767 4.120 0.000 0.000 0.303 32 V C -0.834 175.272 176.094 0.020 0.000 1.238 32 V CA -0.856 61.467 62.300 0.039 0.000 1.008 32 V CB 1.688 33.540 31.823 0.049 0.000 1.064 32 V HN 0.570 nan 8.190 nan 0.000 0.434 33 I N 1.710 122.261 120.570 -0.031 0.000 2.730 33 I HA 0.918 5.088 4.170 0.000 0.000 0.298 33 I C -0.784 175.309 176.117 -0.041 0.000 1.089 33 I CA -1.271 60.014 61.300 -0.024 0.000 1.041 33 I CB 2.178 40.147 38.000 -0.051 0.000 1.235 33 I HN 0.671 nan 8.210 nan 0.000 0.423 34 V N 1.403 121.318 119.914 0.001 0.000 2.733 34 V HA 0.681 4.801 4.120 0.000 0.000 0.306 34 V C -0.908 175.176 176.094 -0.018 0.000 1.084 34 V CA -0.534 61.757 62.300 -0.014 0.000 0.905 34 V CB 1.749 33.584 31.823 0.020 0.000 1.010 34 V HN 0.977 nan 8.190 nan 0.000 0.424 35 E N 3.450 123.622 120.200 -0.046 0.000 2.235 35 E HA 0.487 4.837 4.350 0.000 0.000 0.252 35 E C -0.625 175.945 176.600 -0.051 0.000 0.886 35 E CA -0.838 55.536 56.400 -0.042 0.000 0.767 35 E CB 2.088 31.762 29.700 -0.043 0.000 1.205 35 E HN 0.747 nan 8.360 nan 0.000 0.421 36 R N 4.430 124.902 120.500 -0.046 0.000 2.196 36 R HA 0.150 4.490 4.340 0.000 0.000 0.340 36 R C -0.693 175.583 176.300 -0.039 0.000 1.043 36 R CA -0.137 55.931 56.100 -0.053 0.000 0.883 36 R CB 0.047 30.311 30.300 -0.059 0.000 1.078 36 R HN 0.758 nan 8.270 nan 0.000 0.462 37 N N 2.982 121.658 118.700 -0.041 0.000 2.726 37 N HA -0.228 4.512 4.740 0.000 0.000 0.253 37 N C 0.057 175.552 175.510 -0.026 0.000 1.059 37 N CA 1.359 54.390 53.050 -0.031 0.000 0.701 37 N CB -1.321 37.150 38.487 -0.026 0.000 0.899 37 N HN 0.931 nan 8.380 nan 0.000 0.548 38 K N -0.912 119.471 120.400 -0.029 0.000 2.914 38 K HA -0.285 4.035 4.320 0.000 0.000 0.253 38 K C 0.148 176.735 176.600 -0.022 0.000 0.986 38 K CA 2.375 58.646 56.287 -0.026 0.000 0.730 38 K CB -1.551 30.936 32.500 -0.022 0.000 1.228 38 K HN 0.725 nan 8.250 nan 0.000 0.483 39 E N -0.305 119.883 120.200 -0.021 0.000 2.191 39 E HA 0.521 4.871 4.350 0.000 0.000 0.263 39 E C -0.734 175.857 176.600 -0.014 0.000 0.881 39 E CA -0.873 55.518 56.400 -0.015 0.000 0.757 39 E CB 0.952 30.645 29.700 -0.012 0.000 1.147 39 E HN 0.434 nan 8.360 nan 0.000 0.414 40 I N 5.032 125.596 120.570 -0.010 0.000 2.588 40 I HA 0.093 4.263 4.170 0.000 0.000 0.283 40 I C 0.142 176.264 176.117 0.009 0.000 1.119 40 I CA 0.005 61.301 61.300 -0.007 0.000 1.419 40 I CB 0.518 38.513 38.000 -0.009 0.000 1.394 40 I HN 0.362 nan 8.210 nan 0.000 0.562 41 I N 5.543 126.127 120.570 0.023 0.000 2.418 41 I HA 0.443 4.613 4.170 0.000 0.000 0.287 41 I C 0.432 176.617 176.117 0.113 0.000 1.008 41 I CA -0.244 61.092 61.300 0.060 0.000 1.104 41 I CB 1.153 39.184 38.000 0.050 0.000 1.264 41 I HN 0.571 nan 8.210 nan 0.000 0.438 42 G N 3.110 111.970 108.800 0.100 0.000 2.491 42 G HA2 0.497 4.457 3.960 0.000 0.000 0.327 42 G HA3 0.497 4.457 3.960 0.000 0.000 0.327 42 G C 0.768 175.656 174.900 -0.021 0.000 1.189 42 G CA 0.149 45.274 45.100 0.043 0.000 0.956 42 G HN 0.706 nan 8.290 nan 0.000 0.491 43 K N -0.005 120.248 120.400 -0.245 0.000 2.009 43 K HA -0.138 4.182 4.320 0.000 0.000 0.210 43 K C 2.095 178.479 176.600 -0.359 0.000 1.049 43 K CA 2.164 58.097 56.287 -0.589 0.000 0.929 43 K CB -0.935 31.323 32.500 -0.403 0.000 0.714 43 K HN 0.782 nan 8.250 nan 0.000 0.440 44 E N 0.494 120.606 120.200 -0.147 0.000 2.333 44 E HA -0.187 4.163 4.350 0.000 0.000 0.198 44 E C 1.552 178.158 176.600 0.010 0.000 1.007 44 E CA 1.251 57.612 56.400 -0.064 0.000 0.845 44 E CB -0.118 29.559 29.700 -0.038 0.000 0.766 44 E HN 0.578 nan 8.360 nan 0.000 0.507 45 R N -0.649 119.894 120.500 0.071 0.000 2.515 45 R HA 0.197 4.537 4.340 0.000 0.000 0.294 45 R C 1.173 177.598 176.300 0.208 0.000 1.021 45 R CA -0.213 55.958 56.100 0.119 0.000 1.081 45 R CB -0.038 30.321 30.300 0.099 0.000 1.263 45 R HN 0.223 nan 8.270 nan 0.000 0.557 46 Y N -1.159 119.122 120.300 -0.033 0.000 2.163 46 Y HA -0.260 4.290 4.550 0.000 0.000 0.288 46 Y C 1.990 177.919 175.900 0.049 0.000 1.136 46 Y CA 0.813 58.893 58.100 -0.033 0.000 1.147 46 Y CB 0.253 38.654 38.460 -0.098 0.000 0.987 46 Y HN 0.287 nan 8.280 nan 0.000 0.509 47 H N 0.158 119.320 119.070 0.153 0.000 2.357 47 H HA -0.112 4.444 4.556 0.000 0.000 0.301 47 H C 1.944 177.303 175.328 0.052 0.000 1.082 47 H CA 1.487 57.583 56.048 0.080 0.000 1.342 47 H CB -0.160 29.647 29.762 0.074 0.000 1.389 47 H HN 0.424 nan 8.280 nan 0.000 0.511 48 E N 0.659 120.969 120.200 0.183 0.000 2.208 48 E HA -0.002 4.348 4.350 0.000 0.000 0.193 48 E C 0.519 177.162 176.600 0.072 0.000 0.988 48 E CA 0.203 56.669 56.400 0.109 0.000 0.828 48 E CB -0.043 29.712 29.700 0.091 0.000 0.763 48 E HN 0.100 nan 8.360 nan 0.000 0.478 49 V N 3.449 123.401 119.914 0.063 0.000 2.348 49 V HA 0.084 4.204 4.120 0.000 0.000 0.270 49 V C -0.134 175.964 176.094 0.008 0.000 1.037 49 V CA -0.436 61.881 62.300 0.029 0.000 0.872 49 V CB 0.567 32.403 31.823 0.022 0.000 1.002 49 V HN 0.028 nan 8.190 nan 0.000 0.464 50 E N 4.609 124.818 120.200 0.015 0.000 2.259 50 E HA 0.454 4.804 4.350 0.000 0.000 0.281 50 E C -0.614 175.985 176.600 -0.002 0.000 1.027 50 E CA -0.584 55.827 56.400 0.018 0.000 0.838 50 E CB 0.988 30.707 29.700 0.031 0.000 1.066 50 E HN 0.507 nan 8.360 nan 0.000 0.401 51 L N 2.507 123.725 121.223 -0.008 0.000 2.615 51 L HA -0.068 4.272 4.340 0.000 0.000 0.271 51 L C -0.189 176.681 176.870 0.001 0.000 1.183 51 L CA -0.064 54.752 54.840 -0.040 0.000 0.933 51 L CB 0.107 42.119 42.059 -0.079 0.000 1.199 51 L HN 0.762 nan 8.230 nan 0.000 0.487 52 C N 4.131 123.422 119.300 -0.015 0.000 2.615 52 C HA 0.045 4.505 4.460 0.000 0.000 0.503 52 C C 1.514 176.501 174.990 -0.004 0.000 1.039 52 C CA -0.844 58.175 59.018 0.001 0.000 1.226 52 C CB -1.840 25.898 27.740 -0.004 0.000 1.447 52 C HN 0.914 nan 8.230 nan 0.000 0.572 53 D N 1.796 122.207 120.400 0.018 0.000 3.818 53 D HA -0.232 4.408 4.640 0.000 0.000 0.506 53 D C 1.008 177.296 176.300 -0.021 0.000 1.227 53 D CA 1.742 55.753 54.000 0.019 0.000 1.422 53 D CB -0.116 40.750 40.800 0.110 0.000 0.651 53 D HN 0.587 nan 8.370 nan 0.000 0.626 54 R N 2.228 122.729 120.500 0.001 0.000 2.435 54 R HA 0.276 4.617 4.340 0.000 0.000 0.325 54 R C -0.313 175.973 176.300 -0.024 0.000 1.149 54 R CA 0.351 56.446 56.100 -0.008 0.000 0.995 54 R CB -0.600 29.703 30.300 0.005 0.000 1.008 54 R HN 0.511 nan 8.270 nan 0.000 0.470 55 D N -1.374 119.000 120.400 -0.042 0.000 2.769 55 D HA 0.054 4.694 4.640 0.000 0.000 0.309 55 D C -1.258 175.006 176.300 -0.060 0.000 1.315 55 D CA -0.812 53.160 54.000 -0.047 0.000 0.780 55 D CB 0.845 41.618 40.800 -0.046 0.000 1.312 55 D HN -0.006 nan 8.370 nan 0.000 0.437 56 V N 0.734 120.615 119.914 -0.055 0.000 2.320 56 V HA 0.445 4.565 4.120 0.000 0.000 0.265 56 V C -0.156 175.897 176.094 -0.069 0.000 1.048 56 V CA -0.383 61.883 62.300 -0.057 0.000 0.865 56 V CB 0.146 31.943 31.823 -0.043 0.000 1.043 56 V HN 0.415 nan 8.190 nan 0.000 0.474 57 I N 4.318 124.836 120.570 -0.085 0.000 2.362 57 I HA 0.439 4.609 4.170 0.000 0.000 0.289 57 I C 0.159 176.220 176.117 -0.094 0.000 0.994 57 I CA -0.280 60.963 61.300 -0.096 0.000 1.158 57 I CB 1.487 39.411 38.000 -0.127 0.000 1.315 57 I HN 0.447 nan 8.210 nan 0.000 0.451 58 E N 7.119 127.266 120.200 -0.088 0.000 2.102 58 E HA 0.427 4.777 4.350 0.000 0.000 0.263 58 E C -0.785 175.744 176.600 -0.119 0.000 0.894 58 E CA -0.649 55.692 56.400 -0.100 0.000 0.746 58 E CB 2.200 31.850 29.700 -0.083 0.000 1.129 58 E HN 0.441 nan 8.360 nan 0.000 0.416 59 I N 2.517 122.992 120.570 -0.158 0.000 2.396 59 I HA 0.236 4.406 4.170 0.000 0.000 0.292 59 I C 0.120 176.054 176.117 -0.305 0.000 0.999 59 I CA -0.447 60.733 61.300 -0.201 0.000 1.310 59 I CB 1.427 39.292 38.000 -0.225 0.000 1.404 59 I HN 0.125 nan 8.210 nan 0.000 0.496 60 V N 6.003 125.718 119.914 -0.331 0.000 3.114 60 V HA 0.579 4.699 4.120 0.000 0.000 0.308 60 V C -1.090 174.769 176.094 -0.390 0.000 1.168 60 V CA -0.417 61.623 62.300 -0.433 0.000 1.015 60 V CB 2.322 33.999 31.823 -0.243 0.000 1.050 60 V HN 0.859 nan 8.190 nan 0.000 0.433 61 H N 2.478 121.497 119.070 -0.085 0.000 2.797 61 H HA 0.475 5.031 4.556 -0.000 0.000 0.372 61 H C -1.579 173.712 175.328 -0.061 0.000 1.168 61 H CA -0.926 55.105 56.048 -0.029 0.000 1.163 61 H CB 1.859 31.627 29.762 0.010 0.000 1.778 61 H HN 0.465 nan 8.280 nan 0.000 0.551 62 F N 2.205 122.229 119.950 0.123 0.000 2.423 62 F HA 0.143 4.670 4.527 -0.001 0.000 0.356 62 F C 0.413 176.232 175.800 0.032 0.000 1.170 62 F CA -0.522 57.512 58.000 0.057 0.000 1.163 62 F CB 0.655 39.674 39.000 0.032 0.000 1.318 62 F HN 0.363 nan 8.300 nan 0.000 0.569 63 V N 2.593 122.600 119.914 0.156 0.000 2.266 63 V HA 0.844 4.964 4.120 0.000 0.000 0.266 63 V C 0.390 176.522 176.094 0.063 0.000 1.036 63 V CA -0.446 61.901 62.300 0.080 0.000 0.828 63 V CB 0.096 31.924 31.823 0.008 0.000 1.081 63 V HN 0.960 nan 8.190 nan 0.000 0.449 64 G N 0.000 108.844 108.800 0.074 0.000 5.446 64 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 64 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 64 G CA 0.000 45.129 45.100 0.049 0.000 0.502 64 G HN 0.000 nan 8.290 nan 0.000 0.925