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 1fr3_1_G DATA FIRST_RESID 1 DATA SEQUENCE MKISGRNKLE ATVKEIVKGT VMAKIVMDYK GTELVAAITI DSVADLDLVP DATA SEQUENCE GDKVTALVKA TEMEVLK 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 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 K N 1.851 122.250 120.400 -0.001 0.000 2.237 2 K HA 0.687 5.007 4.320 0.000 0.000 0.270 2 K C -1.035 175.563 176.600 -0.002 0.000 1.015 2 K CA -0.126 56.160 56.287 -0.001 0.000 0.949 2 K CB 0.991 33.490 32.500 -0.001 0.000 0.976 2 K HN 0.452 nan 8.250 nan 0.000 0.472 3 I N 1.413 121.981 120.570 -0.003 0.000 2.436 3 I HA -0.001 4.169 4.170 0.000 0.000 0.289 3 I C 1.358 177.471 176.117 -0.006 0.000 1.010 3 I CA -0.289 61.008 61.300 -0.004 0.000 1.098 3 I CB 2.054 40.050 38.000 -0.005 0.000 1.266 3 I HN 0.742 nan 8.210 nan 0.000 0.434 4 S N 3.935 119.632 115.700 -0.006 0.000 2.368 4 S HA -0.068 4.402 4.470 0.000 0.000 0.225 4 S C 1.356 175.951 174.600 -0.009 0.000 1.030 4 S CA 0.548 58.744 58.200 -0.006 0.000 0.999 4 S CB -0.650 62.546 63.200 -0.006 0.000 0.844 4 S HN 0.825 nan 8.310 nan 0.000 0.459 5 G N 1.997 110.791 108.800 -0.010 0.000 2.101 5 G HA2 0.094 4.054 3.960 0.000 0.000 0.262 5 G HA3 0.094 4.054 3.960 0.000 0.000 0.262 5 G C 0.760 175.650 174.900 -0.016 0.000 1.041 5 G CA -0.445 44.647 45.100 -0.013 0.000 1.002 5 G HN 0.304 nan 8.290 nan 0.000 0.403 6 R N 2.013 122.503 120.500 -0.017 0.000 2.153 6 R HA -0.006 4.334 4.340 0.000 0.000 0.218 6 R C 0.374 176.658 176.300 -0.026 0.000 1.072 6 R CA 0.358 56.447 56.100 -0.018 0.000 0.990 6 R CB -0.029 30.261 30.300 -0.017 0.000 0.889 6 R HN 0.518 nan 8.270 nan 0.000 0.452 7 N N 2.134 120.813 118.700 -0.034 0.000 2.439 7 N HA 0.120 4.860 4.740 0.000 0.000 0.249 7 N C -0.799 174.677 175.510 -0.056 0.000 1.003 7 N CA -0.049 52.970 53.050 -0.051 0.000 0.942 7 N CB 1.474 39.924 38.487 -0.062 0.000 1.115 7 N HN -0.200 nan 8.380 nan 0.000 0.505 8 K N 1.965 122.331 120.400 -0.058 0.000 2.394 8 K HA 0.442 4.762 4.320 0.000 0.000 0.260 8 K C -0.974 175.579 176.600 -0.079 0.000 0.967 8 K CA -0.443 55.814 56.287 -0.050 0.000 0.855 8 K CB 1.314 33.801 32.500 -0.022 0.000 1.101 8 K HN 0.234 nan 8.250 nan 0.000 0.433 9 L N 2.895 124.056 121.223 -0.102 0.000 2.316 9 L HA 0.313 4.653 4.340 0.000 0.000 0.280 9 L C -0.250 176.636 176.870 0.027 0.000 1.006 9 L CA -0.290 54.448 54.840 -0.170 0.000 0.836 9 L CB 1.466 43.286 42.059 -0.398 0.000 1.221 9 L HN 0.561 nan 8.230 nan 0.000 0.418 10 E N 2.820 123.116 120.200 0.160 0.000 2.166 10 E HA 0.522 4.872 4.350 0.000 0.000 0.279 10 E C -0.365 176.378 176.600 0.238 0.000 1.095 10 E CA -0.145 56.352 56.400 0.162 0.000 0.888 10 E CB 0.931 30.708 29.700 0.128 0.000 1.041 10 E HN 0.668 nan 8.360 nan 0.000 0.414 11 A N 3.099 126.011 122.820 0.154 0.000 2.486 11 A HA 0.729 5.049 4.320 0.000 0.000 0.289 11 A C -0.488 177.139 177.584 0.070 0.000 1.176 11 A CA -0.675 51.447 52.037 0.141 0.000 0.757 11 A CB 1.959 21.044 19.000 0.143 0.000 1.337 11 A HN 0.414 nan 8.150 nan 0.000 0.423 12 T N 0.668 115.254 114.554 0.053 0.000 2.824 12 T HA 0.493 4.843 4.350 0.000 0.000 0.282 12 T C -0.488 174.229 174.700 0.028 0.000 0.993 12 T CA -0.324 61.794 62.100 0.031 0.000 0.967 12 T CB 1.304 70.182 68.868 0.016 0.000 0.960 12 T HN 0.522 nan 8.240 nan 0.000 0.441 13 V N 4.513 124.440 119.914 0.021 0.000 2.521 13 V HA 0.133 4.253 4.120 0.000 0.000 0.286 13 V C 1.160 177.262 176.094 0.014 0.000 1.034 13 V CA 0.349 62.660 62.300 0.018 0.000 1.045 13 V CB 0.722 32.553 31.823 0.014 0.000 0.974 13 V HN 0.848 nan 8.190 nan 0.000 0.480 14 K N 2.904 123.312 120.400 0.014 0.000 2.329 14 K HA 0.271 4.591 4.320 0.000 0.000 0.198 14 K C 0.514 177.119 176.600 0.008 0.000 1.085 14 K CA 0.226 56.519 56.287 0.011 0.000 0.961 14 K CB 0.919 33.426 32.500 0.011 0.000 0.971 14 K HN 0.764 nan 8.250 nan 0.000 0.502 15 E N 0.635 120.840 120.200 0.009 0.000 2.372 15 E HA 0.373 4.723 4.350 0.000 0.000 0.279 15 E C -1.680 174.924 176.600 0.007 0.000 0.946 15 E CA -0.485 55.919 56.400 0.007 0.000 0.769 15 E CB 1.866 31.570 29.700 0.007 0.000 1.230 15 E HN -0.023 nan 8.360 nan 0.000 0.442 16 I N 3.035 123.609 120.570 0.006 0.000 2.499 16 I HA 0.362 4.532 4.170 0.000 0.000 0.288 16 I C -0.995 175.125 176.117 0.004 0.000 1.048 16 I CA -1.040 60.263 61.300 0.005 0.000 1.062 16 I CB 2.104 40.107 38.000 0.005 0.000 1.238 16 I HN 0.238 nan 8.210 nan 0.000 0.426 17 V N 6.149 126.065 119.914 0.004 0.000 2.407 17 V HA 0.353 4.473 4.120 0.000 0.000 0.291 17 V C -0.214 175.881 176.094 0.003 0.000 1.018 17 V CA -0.838 61.464 62.300 0.003 0.000 0.842 17 V CB 1.608 33.433 31.823 0.003 0.000 0.996 17 V HN 0.623 nan 8.190 nan 0.000 0.426 18 K N 3.348 123.749 120.400 0.002 0.000 2.211 18 K HA 0.663 4.983 4.320 0.000 0.000 0.275 18 K C 0.554 177.155 176.600 0.002 0.000 1.024 18 K CA -0.219 56.069 56.287 0.002 0.000 0.887 18 K CB 2.034 34.535 32.500 0.002 0.000 1.084 18 K HN 0.828 nan 8.250 nan 0.000 0.463 19 G N 0.543 109.344 108.800 0.001 0.000 2.702 19 G HA2 0.080 4.041 3.960 0.000 0.000 0.254 19 G HA3 0.080 4.041 3.960 0.000 0.000 0.254 19 G C 0.556 175.457 174.900 0.001 0.000 1.380 19 G CA -0.409 44.692 45.100 0.001 0.000 1.042 19 G HN 0.489 nan 8.290 nan 0.000 0.557 20 T N -0.815 113.739 114.554 0.001 0.000 2.942 20 T HA 0.010 4.360 4.350 0.000 0.000 0.265 20 T C 1.936 176.636 174.700 0.001 0.000 1.062 20 T CA 1.242 63.343 62.100 0.001 0.000 1.139 20 T CB 0.042 68.910 68.868 0.001 0.000 0.883 20 T HN 0.110 nan 8.240 nan 0.000 0.468 21 V N -0.527 119.388 119.914 0.000 0.000 3.137 21 V HA 0.323 4.443 4.120 0.000 0.000 0.236 21 V C 0.394 176.488 176.094 0.000 0.000 1.260 21 V CA 0.305 62.605 62.300 0.000 0.000 1.244 21 V CB 0.398 32.221 31.823 0.000 0.000 1.016 21 V HN 0.281 nan 8.190 nan 0.000 0.477 22 M N 0.241 119.841 119.600 0.000 0.000 2.654 22 M HA 0.751 5.231 4.480 0.000 0.000 0.310 22 M C -0.371 175.930 176.300 0.001 0.000 1.211 22 M CA -0.397 54.903 55.300 0.000 0.000 0.947 22 M CB 1.315 33.915 32.600 0.000 0.000 1.647 22 M HN 0.195 nan 8.290 nan 0.000 0.481 23 A N 1.433 124.253 122.820 0.001 0.000 2.393 23 A HA 0.615 4.935 4.320 0.000 0.000 0.306 23 A C -0.855 176.731 177.584 0.002 0.000 1.050 23 A CA -0.806 51.232 52.037 0.002 0.000 0.724 23 A CB 1.492 20.494 19.000 0.002 0.000 1.248 23 A HN 0.791 nan 8.150 nan 0.000 0.424 24 K N 2.809 123.211 120.400 0.003 0.000 2.248 24 K HA 0.499 4.819 4.320 0.000 0.000 0.281 24 K C -1.039 175.564 176.600 0.005 0.000 1.054 24 K CA -0.456 55.833 56.287 0.003 0.000 0.903 24 K CB 0.424 32.926 32.500 0.004 0.000 1.077 24 K HN 0.538 nan 8.250 nan 0.000 0.474 25 I N 5.785 126.358 120.570 0.005 0.000 2.359 25 I HA 0.184 4.354 4.170 0.000 0.000 0.284 25 I C -0.304 175.818 176.117 0.010 0.000 1.018 25 I CA -0.870 60.434 61.300 0.007 0.000 1.173 25 I CB 1.093 39.097 38.000 0.007 0.000 1.326 25 I HN 0.308 nan 8.210 nan 0.000 0.462 26 V N 7.712 127.633 119.914 0.011 0.000 2.407 26 V HA 0.490 4.610 4.120 0.000 0.000 0.278 26 V C 0.389 176.494 176.094 0.019 0.000 1.037 26 V CA -0.315 61.994 62.300 0.014 0.000 0.900 26 V CB 1.428 33.259 31.823 0.012 0.000 0.983 26 V HN 0.659 nan 8.190 nan 0.000 0.459 27 M N 3.365 122.981 119.600 0.027 0.000 2.690 27 M HA 0.513 4.993 4.480 0.000 0.000 0.302 27 M C -1.149 175.181 176.300 0.049 0.000 1.234 27 M CA -0.629 54.693 55.300 0.037 0.000 0.853 27 M CB 2.501 35.128 32.600 0.044 0.000 1.748 27 M HN 0.657 nan 8.290 nan 0.000 0.469 28 D N 0.302 120.735 120.400 0.054 0.000 2.391 28 D HA 0.346 4.986 4.640 0.000 0.000 0.245 28 D C -1.948 174.410 176.300 0.098 0.000 1.069 28 D CA -0.233 53.801 54.000 0.056 0.000 0.831 28 D CB 1.126 41.938 40.800 0.019 0.000 1.204 28 D HN 0.479 nan 8.370 nan 0.000 0.503 29 Y N 4.110 124.410 120.300 -0.000 0.000 2.447 29 Y HA 0.265 4.815 4.550 -0.000 0.000 0.325 29 Y C -0.209 175.691 175.900 -0.000 0.000 0.976 29 Y CA -0.909 57.191 58.100 -0.000 0.000 1.280 29 Y CB 0.588 39.048 38.460 -0.000 0.000 1.104 29 Y HN 0.519 nan 8.280 nan 0.000 0.486 30 K N 4.854 124.920 120.400 -0.557 0.000 3.078 30 K HA -0.271 4.049 4.320 0.000 0.000 0.261 30 K C 0.981 177.459 176.600 -0.202 0.000 0.947 30 K CA 1.097 57.110 56.287 -0.456 0.000 0.702 30 K CB -1.601 30.463 32.500 -0.726 0.000 1.318 30 K HN 1.295 nan 8.250 nan 0.000 0.473 31 G N -1.339 107.399 108.800 -0.103 0.000 2.213 31 G HA2 -0.277 3.683 3.960 0.000 0.000 0.236 31 G HA3 -0.277 3.683 3.960 0.000 0.000 0.236 31 G C 0.171 175.072 174.900 0.002 0.000 0.991 31 G CA 0.356 45.431 45.100 -0.041 0.000 0.629 31 G HN 0.332 nan 8.290 nan 0.000 0.517 32 T N 0.988 115.564 114.554 0.038 0.000 2.795 32 T HA 0.520 4.870 4.350 0.000 0.000 0.282 32 T C -0.043 174.706 174.700 0.080 0.000 0.980 32 T CA -0.155 61.990 62.100 0.075 0.000 1.012 32 T CB 2.147 71.094 68.868 0.132 0.000 0.936 32 T HN 0.420 nan 8.240 nan 0.000 0.457 33 E N 3.420 123.652 120.200 0.053 0.000 2.289 33 E HA 0.381 4.731 4.350 0.000 0.000 0.278 33 E C -0.919 175.709 176.600 0.046 0.000 1.032 33 E CA -0.439 55.988 56.400 0.046 0.000 0.854 33 E CB 0.478 30.195 29.700 0.028 0.000 1.046 33 E HN 0.476 nan 8.360 nan 0.000 0.409 34 L N 3.735 124.986 121.223 0.046 0.000 2.342 34 L HA 0.594 4.934 4.340 0.000 0.000 0.271 34 L C -0.916 175.966 176.870 0.020 0.000 1.008 34 L CA -1.255 53.603 54.840 0.031 0.000 0.818 34 L CB 2.025 44.103 42.059 0.031 0.000 1.296 34 L HN 0.359 nan 8.230 nan 0.000 0.427 35 V N 1.405 121.325 119.914 0.011 0.000 2.525 35 V HA 0.711 4.831 4.120 0.000 0.000 0.299 35 V C -0.305 175.791 176.094 0.003 0.000 1.034 35 V CA -0.479 61.826 62.300 0.008 0.000 0.863 35 V CB 1.667 33.494 31.823 0.007 0.000 0.999 35 V HN 0.861 nan 8.190 nan 0.000 0.423 36 A N 3.696 126.518 122.820 0.003 0.000 2.350 36 A HA 0.968 5.288 4.320 0.000 0.000 0.324 36 A C -0.129 177.456 177.584 0.001 0.000 1.118 36 A CA -0.388 51.649 52.037 -0.000 0.000 0.783 36 A CB 1.707 20.706 19.000 -0.001 0.000 1.236 36 A HN 1.411 nan 8.150 nan 0.000 0.457 37 A N 2.726 125.546 122.820 -0.001 0.000 2.277 37 A HA 0.671 4.992 4.320 0.000 0.000 0.318 37 A C -0.094 177.489 177.584 -0.001 0.000 1.339 37 A CA -0.424 51.613 52.037 -0.000 0.000 0.875 37 A CB -0.324 18.676 19.000 -0.001 0.000 1.158 37 A HN 1.375 nan 8.150 nan 0.000 0.514 38 I N -0.409 120.161 120.570 -0.000 0.000 3.294 38 I HA 0.793 4.963 4.170 0.000 0.000 0.311 38 I C 0.278 176.395 176.117 -0.000 0.000 1.111 38 I CA -0.910 60.389 61.300 -0.001 0.000 0.976 38 I CB 2.015 40.015 38.000 -0.000 0.000 1.260 38 I HN 0.456 nan 8.210 nan 0.000 0.474 39 T N -0.469 114.085 114.554 -0.000 0.000 2.899 39 T HA 0.334 4.684 4.350 0.000 0.000 0.295 39 T C 1.275 175.975 174.700 0.001 0.000 1.033 39 T CA -0.371 61.729 62.100 0.000 0.000 1.084 39 T CB 1.113 69.981 68.868 -0.000 0.000 0.979 39 T HN 0.707 nan 8.240 nan 0.000 0.532 40 I N -1.150 119.420 120.570 0.001 0.000 2.454 40 I HA -0.051 4.119 4.170 0.000 0.000 0.254 40 I C 1.356 177.474 176.117 0.001 0.000 1.156 40 I CA 1.234 62.534 61.300 0.001 0.000 1.433 40 I CB -0.785 37.216 38.000 0.001 0.000 1.082 40 I HN 0.496 nan 8.210 nan 0.000 0.432 41 D N 1.638 122.039 120.400 0.001 0.000 2.123 41 D HA -0.162 4.478 4.640 0.000 0.000 0.196 41 D C 2.314 178.614 176.300 0.001 0.000 0.992 41 D CA 1.706 55.706 54.000 0.001 0.000 0.833 41 D CB -0.183 40.617 40.800 0.000 0.000 0.954 41 D HN 0.341 nan 8.370 nan 0.000 0.455 42 S N -0.426 115.275 115.700 0.001 0.000 2.383 42 S HA -0.083 4.387 4.470 0.000 0.000 0.227 42 S C 2.196 176.797 174.600 0.002 0.000 1.026 42 S CA 0.308 58.509 58.200 0.001 0.000 0.981 42 S CB -0.127 63.073 63.200 0.001 0.000 0.818 42 S HN 0.094 nan 8.310 nan 0.000 0.472 43 V N 1.969 121.884 119.914 0.002 0.000 2.343 43 V HA -0.215 3.905 4.120 0.000 0.000 0.247 43 V C 2.608 178.703 176.094 0.002 0.000 1.051 43 V CA 1.799 64.100 62.300 0.002 0.000 1.036 43 V CB -1.138 30.687 31.823 0.002 0.000 0.654 43 V HN 0.539 nan 8.190 nan 0.000 0.451 44 A N -0.075 122.746 122.820 0.002 0.000 1.873 44 A HA -0.254 4.067 4.320 0.000 0.000 0.215 44 A C 2.077 179.662 177.584 0.002 0.000 1.186 44 A CA 1.956 53.994 52.037 0.002 0.000 0.616 44 A CB -0.705 18.296 19.000 0.001 0.000 0.823 44 A HN 0.554 nan 8.150 nan 0.000 0.442 45 D N -0.382 120.019 120.400 0.002 0.000 2.104 45 D HA -0.122 4.518 4.640 0.000 0.000 0.194 45 D C 1.473 177.774 176.300 0.002 0.000 0.994 45 D CA 1.200 55.201 54.000 0.001 0.000 0.830 45 D CB -0.164 40.636 40.800 0.001 0.000 0.959 45 D HN 0.230 nan 8.370 nan 0.000 0.452 46 L N 0.149 121.373 121.223 0.002 0.000 2.554 46 L HA 0.101 4.441 4.340 0.000 0.000 0.226 46 L C 0.370 177.242 176.870 0.003 0.000 1.137 46 L CA 0.512 55.353 54.840 0.003 0.000 0.863 46 L CB -0.509 41.552 42.059 0.003 0.000 0.985 46 L HN 0.070 nan 8.230 nan 0.000 0.451 47 D N -0.111 120.291 120.400 0.003 0.000 2.689 47 D HA -0.234 4.406 4.640 0.000 0.000 0.237 47 D C -0.140 176.163 176.300 0.004 0.000 1.148 47 D CA 0.386 54.387 54.000 0.003 0.000 0.656 47 D CB -0.911 39.890 40.800 0.003 0.000 1.050 47 D HN 0.144 nan 8.370 nan 0.000 0.426 48 L N -0.176 121.049 121.223 0.004 0.000 2.416 48 L HA 0.446 4.786 4.340 0.000 0.000 0.272 48 L C 0.814 177.687 176.870 0.005 0.000 1.161 48 L CA -0.296 54.547 54.840 0.005 0.000 0.845 48 L CB 0.904 42.967 42.059 0.005 0.000 1.119 48 L HN 0.111 nan 8.230 nan 0.000 0.464 49 V N 1.164 121.081 119.914 0.006 0.000 3.120 49 V HA 0.497 4.617 4.120 0.000 0.000 0.303 49 V C -2.742 173.355 176.094 0.006 0.000 1.238 49 V CA -2.588 59.715 62.300 0.005 0.000 1.008 49 V CB 1.619 33.445 31.823 0.004 0.000 1.064 49 V HN 0.457 nan 8.190 nan 0.000 0.434 50 P HA 0.366 nan 4.420 nan 0.000 0.262 50 P C 1.009 178.313 177.300 0.006 0.000 1.182 50 P CA 1.980 65.083 63.100 0.006 0.000 0.761 50 P CB 0.678 32.381 31.700 0.005 0.000 0.795 51 G N 2.104 110.908 108.800 0.007 0.000 2.259 51 G HA2 -0.180 3.780 3.960 0.000 0.000 0.217 51 G HA3 -0.180 3.780 3.960 0.000 0.000 0.217 51 G C 0.000 174.905 174.900 0.007 0.000 1.001 51 G CA -0.410 44.693 45.100 0.006 0.000 0.627 51 G HN 0.495 nan 8.290 nan 0.000 0.501 52 D N 1.865 122.270 120.400 0.008 0.000 2.488 52 D HA 0.367 5.007 4.640 0.000 0.000 0.238 52 D C 0.546 176.854 176.300 0.013 0.000 1.138 52 D CA 0.455 54.461 54.000 0.010 0.000 0.873 52 D CB 0.670 41.476 40.800 0.010 0.000 1.183 52 D HN 0.108 nan 8.370 nan 0.000 0.458 53 K N 1.887 122.295 120.400 0.014 0.000 2.248 53 K HA 0.361 4.681 4.320 0.000 0.000 0.281 53 K C -0.040 176.572 176.600 0.020 0.000 1.054 53 K CA -0.586 55.712 56.287 0.018 0.000 0.903 53 K CB 1.146 33.656 32.500 0.016 0.000 1.077 53 K HN 0.304 nan 8.250 nan 0.000 0.474 54 V N -0.746 119.183 119.914 0.027 0.000 3.167 54 V HA 0.645 4.765 4.120 0.000 0.000 0.310 54 V C -0.396 175.716 176.094 0.030 0.000 1.207 54 V CA -0.838 61.476 62.300 0.024 0.000 1.059 54 V CB 2.172 34.006 31.823 0.020 0.000 1.079 54 V HN 0.569 nan 8.190 nan 0.000 0.446 55 T N 2.035 116.601 114.554 0.021 0.000 2.791 55 T HA 0.775 5.125 4.350 0.000 0.000 0.288 55 T C -0.008 174.694 174.700 0.003 0.000 0.999 55 T CA 0.240 62.349 62.100 0.016 0.000 0.952 55 T CB 1.067 69.942 68.868 0.010 0.000 0.938 55 T HN 1.350 nan 8.240 nan 0.000 0.444 56 A N 3.463 126.280 122.820 -0.005 0.000 2.409 56 A HA 0.681 5.001 4.320 0.000 0.000 0.262 56 A C -0.418 177.145 177.584 -0.035 0.000 1.113 56 A CA -0.428 51.597 52.037 -0.021 0.000 0.790 56 A CB 0.093 19.075 19.000 -0.031 0.000 1.046 56 A HN 0.713 nan 8.150 nan 0.000 0.496 57 L N 3.665 124.871 121.223 -0.028 0.000 2.356 57 L HA 0.720 5.060 4.340 0.000 0.000 0.277 57 L C -1.044 175.808 176.870 -0.030 0.000 0.996 57 L CA -0.238 54.584 54.840 -0.030 0.000 0.822 57 L CB 2.115 44.163 42.059 -0.019 0.000 1.256 57 L HN 0.419 nan 8.230 nan 0.000 0.413 58 V N 4.507 124.399 119.914 -0.036 0.000 2.638 58 V HA 0.433 4.553 4.120 0.000 0.000 0.306 58 V C -0.187 175.891 176.094 -0.027 0.000 1.052 58 V CA -0.989 61.292 62.300 -0.032 0.000 0.885 58 V CB 1.782 33.581 31.823 -0.040 0.000 0.999 58 V HN 0.725 nan 8.190 nan 0.000 0.424 59 K N 2.405 122.793 120.400 -0.021 0.000 2.350 59 K HA 0.416 4.736 4.320 0.000 0.000 0.279 59 K C 1.317 177.906 176.600 -0.018 0.000 1.027 59 K CA 0.457 56.733 56.287 -0.017 0.000 0.969 59 K CB 1.325 33.817 32.500 -0.013 0.000 0.954 59 K HN 0.859 nan 8.250 nan 0.000 0.474 60 A N 2.687 125.497 122.820 -0.017 0.000 1.940 60 A HA -0.168 4.152 4.320 0.000 0.000 0.219 60 A C 1.841 179.417 177.584 -0.014 0.000 1.176 60 A CA 2.233 54.260 52.037 -0.016 0.000 0.631 60 A CB -0.977 18.014 19.000 -0.014 0.000 0.814 60 A HN 0.939 nan 8.150 nan 0.000 0.446 61 T N -2.134 112.413 114.554 -0.011 0.000 3.113 61 T HA 0.008 4.358 4.350 0.000 0.000 0.263 61 T C 0.817 175.511 174.700 -0.010 0.000 1.143 61 T CA 1.285 63.379 62.100 -0.010 0.000 1.090 61 T CB -0.247 68.616 68.868 -0.008 0.000 0.922 61 T HN 0.644 nan 8.240 nan 0.000 0.521 62 E N 0.296 120.489 120.200 -0.012 0.000 2.569 62 E HA 0.333 4.683 4.350 0.000 0.000 0.205 62 E C -0.229 176.362 176.600 -0.014 0.000 1.006 62 E CA -0.255 56.138 56.400 -0.012 0.000 0.985 62 E CB 0.393 30.085 29.700 -0.012 0.000 1.060 62 E HN 0.512 nan 8.360 nan 0.000 0.460 63 M N 1.858 121.448 119.600 -0.015 0.000 2.125 63 M HA 0.265 4.745 4.480 0.000 0.000 0.321 63 M C -0.775 175.517 176.300 -0.013 0.000 0.983 63 M CA -0.317 54.972 55.300 -0.017 0.000 0.934 63 M CB 1.325 33.912 32.600 -0.022 0.000 1.542 63 M HN -0.128 nan 8.290 nan 0.000 0.424 64 E N 2.334 122.527 120.200 -0.012 0.000 2.312 64 E HA 0.539 4.890 4.350 0.000 0.000 0.259 64 E C -1.227 175.368 176.600 -0.009 0.000 1.122 64 E CA -0.751 55.643 56.400 -0.009 0.000 0.922 64 E CB 2.077 31.772 29.700 -0.007 0.000 1.109 64 E HN 0.494 nan 8.360 nan 0.000 0.442 65 V N 2.607 122.517 119.914 -0.007 0.000 2.588 65 V HA 0.378 4.498 4.120 0.000 0.000 0.304 65 V C -0.480 175.612 176.094 -0.004 0.000 1.042 65 V CA -0.702 61.595 62.300 -0.005 0.000 0.877 65 V CB 1.188 33.008 31.823 -0.005 0.000 0.996 65 V HN 0.426 nan 8.190 nan 0.000 0.425 66 L N 4.016 125.237 121.223 -0.002 0.000 2.342 66 L HA 0.809 5.149 4.340 0.000 0.000 0.271 66 L C -0.352 176.518 176.870 0.000 0.000 1.008 66 L CA -0.651 54.189 54.840 -0.001 0.000 0.818 66 L CB 2.048 44.106 42.059 -0.000 0.000 1.296 66 L HN 0.663 nan 8.230 nan 0.000 0.427 67 K N 0.000 120.400 120.400 0.000 0.000 2.780 67 K HA 0.000 4.320 4.320 0.000 0.000 0.191 67 K CA 0.000 56.288 56.287 0.001 0.000 0.838 67 K CB 0.000 32.501 32.500 0.001 0.000 1.064 67 K HN 0.000 nan 8.250 nan 0.000 0.543