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 3i8f_1_K DATA FIRST_RESID 1 DATA SEQUENCE MKVILLEPLE NLGDVGQVVD VKPGYARNYL LPRGLAVLAT ESNLKALEAR DATA SEQUENCE IRAQAKRLAE RKAEAERLKE ILENLTLTIP VRAGETKIYG SVTAKDIAEA DATA SEQUENCE LSRQHGVTID PKRLALEKPI KELGEYVLTY KPHPEVPIQL KVSVVA 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 0.000 176.323 176.300 0.038 0.000 1.140 1 M CA 0.000 55.321 55.300 0.035 0.000 0.988 1 M CB 0.000 32.629 32.600 0.049 0.000 1.302 2 K N 1.508 121.925 120.400 0.028 0.000 2.530 2 K HA 0.323 4.643 4.320 0.000 0.000 0.280 2 K C 0.275 176.894 176.600 0.031 0.000 1.004 2 K CA 0.145 56.449 56.287 0.027 0.000 1.071 2 K CB 0.335 32.846 32.500 0.019 0.000 0.876 2 K HN 0.465 nan 8.250 nan 0.000 0.487 3 V N -0.423 119.512 119.914 0.036 0.000 3.147 3 V HA 0.591 4.711 4.120 0.000 0.000 0.306 3 V C -0.552 175.562 176.094 0.033 0.000 1.209 3 V CA -1.295 61.026 62.300 0.036 0.000 1.023 3 V CB 1.859 33.712 31.823 0.049 0.000 1.059 3 V HN 0.606 nan 8.190 nan 0.000 0.435 4 I N 2.770 123.355 120.570 0.025 0.000 2.354 4 I HA 0.476 4.646 4.170 0.000 0.000 0.292 4 I C -0.879 175.251 176.117 0.023 0.000 0.989 4 I CA -0.718 60.595 61.300 0.022 0.000 1.188 4 I CB 1.672 39.680 38.000 0.013 0.000 1.342 4 I HN 0.476 nan 8.210 nan 0.000 0.457 5 L N 6.993 128.233 121.223 0.028 0.000 2.319 5 L HA 0.150 4.490 4.340 0.000 0.000 0.280 5 L C 0.608 177.487 176.870 0.017 0.000 1.099 5 L CA 0.084 54.941 54.840 0.030 0.000 0.828 5 L CB 0.385 42.469 42.059 0.042 0.000 1.150 5 L HN 0.523 nan 8.230 nan 0.000 0.442 6 L N 1.837 123.065 121.223 0.009 0.000 2.607 6 L HA 0.255 4.595 4.340 0.000 0.000 0.228 6 L C 0.361 177.233 176.870 0.002 0.000 1.123 6 L CA 0.337 55.178 54.840 0.001 0.000 0.890 6 L CB -0.496 41.557 42.059 -0.010 0.000 1.103 6 L HN 0.752 nan 8.230 nan 0.000 0.468 7 E N 0.245 120.452 120.200 0.011 0.000 2.292 7 E HA 0.354 4.704 4.350 0.000 0.000 0.272 7 E C -2.601 174.016 176.600 0.028 0.000 0.881 7 E CA -1.936 54.474 56.400 0.016 0.000 0.754 7 E CB 2.037 31.745 29.700 0.014 0.000 1.201 7 E HN -0.234 nan 8.360 nan 0.000 0.425 8 P HA 0.109 nan 4.420 nan 0.000 0.237 8 P C 0.070 177.393 177.300 0.038 0.000 1.723 8 P CA -0.197 62.919 63.100 0.028 0.000 0.882 8 P CB -0.691 31.020 31.700 0.020 0.000 1.810 9 L N -2.348 118.907 121.223 0.054 0.000 2.499 9 L HA 0.296 4.636 4.340 0.000 0.000 0.281 9 L C 0.779 177.686 176.870 0.061 0.000 1.234 9 L CA -0.371 54.511 54.840 0.071 0.000 0.839 9 L CB 0.092 42.220 42.059 0.116 0.000 1.104 9 L HN -0.076 nan 8.230 nan 0.000 0.500 10 E N 2.393 122.626 120.200 0.055 0.000 2.485 10 E HA -0.213 4.137 4.350 0.000 0.000 0.266 10 E C 0.026 176.643 176.600 0.029 0.000 1.090 10 E CA 0.488 56.909 56.400 0.036 0.000 0.987 10 E CB 0.135 29.853 29.700 0.030 0.000 0.974 10 E HN 0.854 nan 8.360 nan 0.000 0.455 11 N N 1.580 120.287 118.700 0.012 0.000 2.725 11 N HA -0.247 4.493 4.740 0.000 0.000 0.280 11 N C -0.198 175.314 175.510 0.003 0.000 1.017 11 N CA 0.739 53.788 53.050 -0.002 0.000 0.813 11 N CB -0.505 37.969 38.487 -0.021 0.000 0.931 11 N HN 0.428 nan 8.380 nan 0.000 0.570 12 L N -1.217 120.016 121.223 0.017 0.000 4.993 12 L HA 0.283 4.623 4.340 0.000 0.000 0.513 12 L C 0.646 177.534 176.870 0.030 0.000 0.786 12 L CA 1.217 56.074 54.840 0.028 0.000 2.129 12 L CB -0.033 42.063 42.059 0.060 0.000 2.129 12 L HN 0.562 nan 8.230 nan 0.000 0.597 13 G N -0.056 108.759 108.800 0.026 0.000 2.612 13 G HA2 -0.071 3.889 3.960 0.000 0.000 0.686 13 G HA3 -0.071 3.889 3.960 0.000 0.000 0.686 13 G C -1.052 173.862 174.900 0.023 0.000 1.274 13 G CA -0.365 44.748 45.100 0.021 0.000 0.849 13 G HN 0.005 nan 8.290 nan 0.000 0.595 14 D N -0.747 119.663 120.400 0.017 0.000 2.357 14 D HA 0.330 4.970 4.640 0.000 0.000 0.242 14 D C 1.208 177.517 176.300 0.015 0.000 1.153 14 D CA 0.034 54.043 54.000 0.015 0.000 0.918 14 D CB 1.477 42.282 40.800 0.009 0.000 1.181 14 D HN 0.386 nan 8.370 nan 0.000 0.435 15 V N 1.850 121.773 119.914 0.013 0.000 2.539 15 V HA 0.230 4.350 4.120 0.000 0.000 0.300 15 V C 1.551 177.650 176.094 0.009 0.000 1.019 15 V CA 1.592 63.899 62.300 0.012 0.000 1.160 15 V CB 0.404 32.232 31.823 0.008 0.000 0.901 15 V HN 0.973 nan 8.190 nan 0.000 0.481 16 G N 3.296 112.102 108.800 0.010 0.000 2.218 16 G HA2 -0.210 3.750 3.960 0.000 0.000 0.216 16 G HA3 -0.210 3.750 3.960 0.000 0.000 0.216 16 G C 0.269 175.175 174.900 0.010 0.000 0.994 16 G CA 0.204 45.309 45.100 0.008 0.000 0.637 16 G HN 0.693 nan 8.290 nan 0.000 0.505 17 Q N 0.444 120.252 119.800 0.013 0.000 2.364 17 Q HA 0.478 4.818 4.340 0.000 0.000 0.267 17 Q C 0.025 176.035 176.000 0.017 0.000 0.999 17 Q CA -0.105 55.706 55.803 0.014 0.000 0.886 17 Q CB 1.050 29.797 28.738 0.016 0.000 1.243 17 Q HN 0.214 nan 8.270 nan 0.000 0.415 18 V N 5.492 125.415 119.914 0.015 0.000 2.247 18 V HA 0.179 4.299 4.120 0.000 0.000 0.262 18 V C -0.215 175.892 176.094 0.020 0.000 1.096 18 V CA -0.288 62.023 62.300 0.017 0.000 0.895 18 V CB 0.829 32.660 31.823 0.013 0.000 1.141 18 V HN 0.533 nan 8.190 nan 0.000 0.478 19 V N 4.794 124.724 119.914 0.028 0.000 2.716 19 V HA 0.608 4.728 4.120 0.000 0.000 0.304 19 V C -0.527 175.590 176.094 0.037 0.000 1.053 19 V CA -0.495 61.823 62.300 0.029 0.000 0.984 19 V CB 2.221 34.064 31.823 0.034 0.000 1.021 19 V HN 0.930 nan 8.190 nan 0.000 0.467 20 D N 5.302 125.721 120.400 0.030 0.000 2.185 20 D HA 0.578 5.218 4.640 0.000 0.000 0.247 20 D C -0.087 176.236 176.300 0.038 0.000 1.027 20 D CA -0.315 53.706 54.000 0.035 0.000 0.861 20 D CB 1.818 42.632 40.800 0.023 0.000 1.202 20 D HN 0.612 nan 8.370 nan 0.000 0.453 21 V N -1.459 118.491 119.914 0.061 0.000 3.149 21 V HA 0.643 4.763 4.120 0.000 0.000 0.310 21 V C -0.512 175.624 176.094 0.070 0.000 1.353 21 V CA -1.262 61.077 62.300 0.065 0.000 1.040 21 V CB 0.773 32.693 31.823 0.162 0.000 1.136 21 V HN 0.424 nan 8.190 nan 0.000 0.477 22 K N 0.883 121.335 120.400 0.087 0.000 2.143 22 K HA 0.447 4.767 4.320 0.000 0.000 0.272 22 K C -2.088 174.577 176.600 0.107 0.000 1.001 22 K CA -1.457 54.877 56.287 0.078 0.000 0.915 22 K CB 1.504 34.040 32.500 0.061 0.000 1.047 22 K HN 0.417 nan 8.250 nan 0.000 0.458 23 P HA -0.269 nan 4.420 nan 0.000 0.218 23 P C 1.157 178.500 177.300 0.072 0.000 1.154 23 P CA 1.504 64.641 63.100 0.061 0.000 0.872 23 P CB 0.159 31.883 31.700 0.041 0.000 0.790 24 G N -1.329 107.520 108.800 0.082 0.000 2.511 24 G HA2 -0.321 3.639 3.960 0.000 0.000 0.216 24 G HA3 -0.321 3.639 3.960 0.000 0.000 0.216 24 G C 1.547 176.521 174.900 0.124 0.000 1.218 24 G CA 0.886 46.038 45.100 0.087 0.000 0.788 24 G HN 0.251 nan 8.290 nan 0.000 0.560 25 Y N 2.135 122.456 120.300 0.035 0.000 2.193 25 Y HA -0.080 4.470 4.550 0.000 0.000 0.285 25 Y C 2.911 178.875 175.900 0.107 0.000 1.166 25 Y CA 1.607 59.742 58.100 0.058 0.000 1.181 25 Y CB -0.229 38.244 38.460 0.022 0.000 0.976 25 Y HN 0.282 nan 8.280 nan 0.000 0.520 26 A N 0.837 123.736 122.820 0.132 0.000 1.828 26 A HA -0.206 4.114 4.320 0.000 0.000 0.215 26 A C 2.257 179.829 177.584 -0.019 0.000 1.203 26 A CA 2.010 54.075 52.037 0.047 0.000 0.614 26 A CB -0.793 18.257 19.000 0.084 0.000 0.844 26 A HN 0.522 nan 8.150 nan 0.000 0.445 27 R N -0.427 120.078 120.500 0.008 0.000 2.127 27 R HA -0.093 4.247 4.340 0.000 0.000 0.238 27 R C 1.537 177.825 176.300 -0.020 0.000 1.134 27 R CA 1.474 57.570 56.100 -0.006 0.000 0.975 27 R CB -0.285 30.020 30.300 0.009 0.000 0.865 27 R HN 0.540 nan 8.270 nan 0.000 0.447 28 N N -1.023 117.670 118.700 -0.012 0.000 2.432 28 N HA -0.067 4.673 4.740 0.000 0.000 0.174 28 N C 1.015 176.522 175.510 -0.005 0.000 1.037 28 N CA 0.769 53.817 53.050 -0.003 0.000 0.892 28 N CB 0.180 38.683 38.487 0.026 0.000 1.049 28 N HN 0.189 nan 8.380 nan 0.000 0.442 29 Y N 1.536 121.687 120.300 -0.248 0.000 2.347 29 Y HA 0.251 4.801 4.550 0.000 0.000 0.274 29 Y C 2.059 177.776 175.900 -0.305 0.000 1.124 29 Y CA 0.289 58.188 58.100 -0.334 0.000 1.208 29 Y CB -0.615 37.449 38.460 -0.660 0.000 1.142 29 Y HN -0.245 nan 8.280 nan 0.000 0.506 30 L N -0.070 120.944 121.223 -0.350 0.000 1.924 30 L HA -0.303 4.037 4.340 0.000 0.000 0.234 30 L C 2.280 179.017 176.870 -0.221 0.000 1.090 30 L CA 1.282 55.945 54.840 -0.294 0.000 0.816 30 L CB -1.322 40.664 42.059 -0.121 0.000 0.901 30 L HN 0.256 nan 8.230 nan 0.000 0.433 31 L N -0.081 121.068 121.223 -0.123 0.000 2.119 31 L HA -0.243 4.097 4.340 0.000 0.000 0.226 31 L C -0.045 176.764 176.870 -0.102 0.000 1.093 31 L CA 2.485 57.272 54.840 -0.088 0.000 0.806 31 L CB -2.345 39.683 42.059 -0.052 0.000 0.902 31 L HN 0.270 nan 8.230 nan 0.000 0.444 32 P HA -0.127 nan 4.420 nan 0.000 0.217 32 P C 1.199 178.419 177.300 -0.133 0.000 1.150 32 P CA 1.392 64.427 63.100 -0.108 0.000 0.832 32 P CB -0.014 31.626 31.700 -0.101 0.000 0.787 33 R N -1.438 118.938 120.500 -0.205 0.000 2.334 33 R HA 0.286 4.626 4.340 0.000 0.000 0.220 33 R C 1.104 177.305 176.300 -0.165 0.000 0.917 33 R CA 0.591 56.562 56.100 -0.215 0.000 1.073 33 R CB -0.479 29.604 30.300 -0.362 0.000 1.056 33 R HN 0.117 nan 8.270 nan 0.000 0.506 34 G N 1.718 110.439 108.800 -0.133 0.000 2.225 34 G HA2 -0.262 3.698 3.960 0.000 0.000 0.267 34 G HA3 -0.262 3.698 3.960 0.000 0.000 0.267 34 G C 0.517 175.364 174.900 -0.088 0.000 1.024 34 G CA 0.109 45.154 45.100 -0.092 0.000 0.784 34 G HN 0.340 nan 8.290 nan 0.000 0.507 35 L N -0.873 120.278 121.223 -0.120 0.000 2.627 35 L HA 0.581 4.921 4.340 0.000 0.000 0.232 35 L C 1.149 177.998 176.870 -0.035 0.000 1.150 35 L CA 0.636 55.426 54.840 -0.083 0.000 0.917 35 L CB -0.692 41.294 42.059 -0.122 0.000 1.104 35 L HN 0.871 nan 8.230 nan 0.000 0.445 36 A N -0.948 121.850 122.820 -0.036 0.000 2.441 36 A HA 0.645 4.965 4.320 0.000 0.000 0.295 36 A C -1.452 176.123 177.584 -0.015 0.000 0.992 36 A CA -0.501 51.531 52.037 -0.009 0.000 0.603 36 A CB 0.918 19.930 19.000 0.019 0.000 1.385 36 A HN -0.210 nan 8.150 nan 0.000 0.470 37 V N 0.043 119.956 119.914 -0.002 0.000 3.078 37 V HA 0.554 4.674 4.120 0.000 0.000 0.311 37 V C -0.530 175.568 176.094 0.006 0.000 1.138 37 V CA -0.726 61.572 62.300 -0.003 0.000 1.007 37 V CB 1.853 33.673 31.823 -0.005 0.000 1.045 37 V HN 0.902 nan 8.190 nan 0.000 0.432 38 L N 1.859 123.085 121.223 0.004 0.000 2.483 38 L HA 0.365 4.705 4.340 0.000 0.000 0.276 38 L C 1.226 178.102 176.870 0.010 0.000 1.213 38 L CA 0.628 55.474 54.840 0.009 0.000 0.843 38 L CB 0.373 42.436 42.059 0.007 0.000 1.107 38 L HN 0.833 nan 8.230 nan 0.000 0.487 39 A N 1.002 123.830 122.820 0.013 0.000 2.728 39 A HA 0.220 4.540 4.320 0.000 0.000 0.258 39 A C 0.686 178.275 177.584 0.008 0.000 1.454 39 A CA -0.129 51.915 52.037 0.011 0.000 1.146 39 A CB -1.496 17.512 19.000 0.014 0.000 0.985 39 A HN 0.745 nan 8.150 nan 0.000 0.603 40 T N -3.144 111.414 114.554 0.006 0.000 2.897 40 T HA 0.268 4.618 4.350 0.000 0.000 0.294 40 T C 0.785 175.487 174.700 0.004 0.000 1.004 40 T CA -0.232 61.871 62.100 0.005 0.000 1.106 40 T CB 1.020 69.890 68.868 0.003 0.000 0.949 40 T HN 0.507 nan 8.240 nan 0.000 0.520 41 E N 1.327 121.529 120.200 0.003 0.000 2.114 41 E HA -0.231 4.119 4.350 0.000 0.000 0.199 41 E C 2.193 178.794 176.600 0.002 0.000 1.008 41 E CA 1.529 57.931 56.400 0.003 0.000 0.810 41 E CB -0.375 29.326 29.700 0.002 0.000 0.739 41 E HN 0.787 nan 8.360 nan 0.000 0.456 42 S N 0.503 116.203 115.700 0.001 0.000 2.413 42 S HA -0.210 4.260 4.470 0.000 0.000 0.237 42 S C 1.543 176.143 174.600 0.000 0.000 1.044 42 S CA 1.663 59.863 58.200 0.000 0.000 1.024 42 S CB -0.115 63.085 63.200 -0.000 0.000 0.829 42 S HN 0.240 nan 8.310 nan 0.000 0.475 43 N N 0.224 118.924 118.700 0.001 0.000 2.482 43 N HA 0.219 4.959 4.740 0.000 0.000 0.179 43 N C 1.737 177.248 175.510 0.002 0.000 1.039 43 N CA 0.538 53.588 53.050 0.001 0.000 0.884 43 N CB -0.465 38.022 38.487 0.001 0.000 1.113 43 N HN 0.344 nan 8.380 nan 0.000 0.440 44 L N 2.125 123.349 121.223 0.003 0.000 1.943 44 L HA -0.213 4.127 4.340 0.000 0.000 0.215 44 L C 2.504 179.375 176.870 0.002 0.000 1.074 44 L CA 1.685 56.526 54.840 0.003 0.000 0.759 44 L CB -0.665 41.396 42.059 0.004 0.000 0.888 44 L HN 0.224 nan 8.230 nan 0.000 0.433 45 K N 0.623 121.024 120.400 0.001 0.000 2.113 45 K HA -0.192 4.128 4.320 0.000 0.000 0.208 45 K C 2.093 178.693 176.600 0.000 0.000 1.047 45 K CA 1.556 57.844 56.287 0.001 0.000 0.928 45 K CB -0.623 31.877 32.500 0.001 0.000 0.716 45 K HN 0.268 nan 8.250 nan 0.000 0.446 46 A N 2.027 124.847 122.820 -0.000 0.000 1.865 46 A HA -0.155 4.165 4.320 0.000 0.000 0.217 46 A C 2.260 179.844 177.584 -0.001 0.000 1.191 46 A CA 1.627 53.664 52.037 -0.001 0.000 0.623 46 A CB -0.739 18.260 19.000 -0.001 0.000 0.826 46 A HN 0.363 nan 8.150 nan 0.000 0.444 47 L N 0.219 121.442 121.223 -0.000 0.000 1.989 47 L HA -0.217 4.123 4.340 0.000 0.000 0.211 47 L C 2.492 179.362 176.870 -0.000 0.000 1.071 47 L CA 3.042 57.882 54.840 0.000 0.000 0.749 47 L CB -0.711 41.349 42.059 0.002 0.000 0.890 47 L HN 0.582 nan 8.230 nan 0.000 0.431 48 E N 0.375 120.575 120.200 0.000 0.000 2.086 48 E HA -0.261 4.089 4.350 0.000 0.000 0.200 48 E C 1.896 178.495 176.600 -0.001 0.000 1.012 48 E CA 2.150 58.550 56.400 -0.000 0.000 0.812 48 E CB -0.794 28.906 29.700 0.000 0.000 0.743 48 E HN 0.562 nan 8.360 nan 0.000 0.453 49 A N 1.804 124.623 122.820 -0.001 0.000 1.828 49 A HA -0.213 4.107 4.320 0.000 0.000 0.215 49 A C 2.283 179.865 177.584 -0.002 0.000 1.203 49 A CA 2.433 54.469 52.037 -0.001 0.000 0.614 49 A CB -0.938 18.061 19.000 -0.001 0.000 0.844 49 A HN 0.477 nan 8.150 nan 0.000 0.445 50 R N -0.168 120.331 120.500 -0.002 0.000 2.397 50 R HA -0.017 4.323 4.340 0.000 0.000 0.213 50 R C 1.328 177.626 176.300 -0.003 0.000 1.102 50 R CA 1.403 57.502 56.100 -0.003 0.000 1.040 50 R CB -0.638 29.661 30.300 -0.002 0.000 0.844 50 R HN 0.574 nan 8.270 nan 0.000 0.478 51 I N 1.342 121.910 120.570 -0.003 0.000 3.313 51 I HA -0.078 4.092 4.170 0.000 0.000 0.233 51 I C 2.043 178.156 176.117 -0.006 0.000 1.050 51 I CA 0.216 61.514 61.300 -0.004 0.000 1.499 51 I CB -0.197 37.801 38.000 -0.003 0.000 1.373 51 I HN 0.114 nan 8.210 nan 0.000 0.458 52 R N 2.398 122.895 120.500 -0.005 0.000 2.316 52 R HA -0.070 4.270 4.340 0.000 0.000 0.232 52 R C 1.632 177.928 176.300 -0.005 0.000 1.137 52 R CA 1.328 57.425 56.100 -0.005 0.000 1.012 52 R CB -1.377 28.920 30.300 -0.004 0.000 0.859 52 R HN 0.349 nan 8.270 nan 0.000 0.474 53 A N 1.714 124.531 122.820 -0.005 0.000 1.825 53 A HA -0.245 4.075 4.320 0.000 0.000 0.214 53 A C 2.299 179.880 177.584 -0.005 0.000 1.206 53 A CA 1.376 53.410 52.037 -0.004 0.000 0.609 53 A CB -0.777 18.221 19.000 -0.003 0.000 0.851 53 A HN 0.639 nan 8.150 nan 0.000 0.445 54 Q N -0.449 119.347 119.800 -0.006 0.000 2.084 54 Q HA -0.013 4.327 4.340 0.000 0.000 0.202 54 Q C 1.920 177.913 176.000 -0.012 0.000 0.978 54 Q CA 1.938 57.736 55.803 -0.008 0.000 0.844 54 Q CB -0.635 28.097 28.738 -0.009 0.000 0.898 54 Q HN 0.479 nan 8.270 nan 0.000 0.426 55 A N 1.521 124.333 122.820 -0.013 0.000 2.084 55 A HA -0.268 4.052 4.320 0.000 0.000 0.221 55 A C 2.022 179.596 177.584 -0.016 0.000 1.161 55 A CA 1.964 53.991 52.037 -0.017 0.000 0.653 55 A CB -0.509 18.482 19.000 -0.014 0.000 0.802 55 A HN 0.607 nan 8.150 nan 0.000 0.457 56 K N -0.174 120.219 120.400 -0.011 0.000 2.044 56 K HA 0.022 4.342 4.320 0.000 0.000 0.204 56 K C 1.770 178.365 176.600 -0.008 0.000 1.045 56 K CA 1.224 57.506 56.287 -0.008 0.000 0.951 56 K CB -0.514 31.983 32.500 -0.005 0.000 0.738 56 K HN 0.298 nan 8.250 nan 0.000 0.443 57 R N 0.489 120.985 120.500 -0.007 0.000 2.226 57 R HA -0.143 4.197 4.340 0.000 0.000 0.246 57 R C 2.034 178.329 176.300 -0.008 0.000 1.161 57 R CA 1.274 57.372 56.100 -0.005 0.000 0.997 57 R CB -0.766 29.531 30.300 -0.004 0.000 0.870 57 R HN 0.283 nan 8.270 nan 0.000 0.465 58 L N 0.395 121.608 121.223 -0.017 0.000 1.947 58 L HA -0.004 4.336 4.340 0.000 0.000 0.211 58 L C 2.049 178.907 176.870 -0.021 0.000 1.098 58 L CA 2.040 56.863 54.840 -0.030 0.000 0.767 58 L CB -0.933 41.098 42.059 -0.047 0.000 0.891 58 L HN 0.059 nan 8.230 nan 0.000 0.436 59 A N -1.311 121.496 122.820 -0.021 0.000 2.285 59 A HA -0.196 4.124 4.320 0.000 0.000 0.214 59 A C 1.868 179.451 177.584 -0.001 0.000 1.188 59 A CA 1.651 53.682 52.037 -0.010 0.000 0.707 59 A CB -0.840 18.154 19.000 -0.010 0.000 0.771 59 A HN 0.705 nan 8.150 nan 0.000 0.488 60 E N 0.111 120.310 120.200 -0.001 0.000 2.041 60 E HA 0.045 4.395 4.350 0.000 0.000 0.202 60 E C 1.931 178.537 176.600 0.009 0.000 0.945 60 E CA 0.707 57.109 56.400 0.004 0.000 0.878 60 E CB -0.248 29.454 29.700 0.003 0.000 0.886 60 E HN 0.406 nan 8.360 nan 0.000 0.487 61 R N 0.278 120.784 120.500 0.011 0.000 2.241 61 R HA -0.111 4.229 4.340 0.000 0.000 0.224 61 R C 2.055 178.369 176.300 0.023 0.000 1.101 61 R CA 1.351 57.462 56.100 0.017 0.000 0.995 61 R CB -0.256 30.055 30.300 0.018 0.000 0.870 61 R HN 0.115 nan 8.270 nan 0.000 0.463 62 K N 0.843 121.255 120.400 0.021 0.000 2.155 62 K HA 0.004 4.324 4.320 0.000 0.000 0.203 62 K C 1.784 178.404 176.600 0.034 0.000 1.052 62 K CA 1.633 57.941 56.287 0.035 0.000 0.948 62 K CB -0.240 32.278 32.500 0.030 0.000 0.728 62 K HN 0.034 nan 8.250 nan 0.000 0.448 63 A N 1.179 124.014 122.820 0.024 0.000 2.019 63 A HA -0.123 4.197 4.320 0.000 0.000 0.219 63 A C 1.722 179.319 177.584 0.022 0.000 1.164 63 A CA 1.523 53.572 52.037 0.021 0.000 0.644 63 A CB -0.439 18.571 19.000 0.016 0.000 0.805 63 A HN 0.406 nan 8.150 nan 0.000 0.449 64 E N 0.104 120.319 120.200 0.025 0.000 2.107 64 E HA -0.061 4.289 4.350 0.000 0.000 0.191 64 E C 2.295 178.914 176.600 0.031 0.000 0.982 64 E CA 1.162 57.579 56.400 0.029 0.000 0.809 64 E CB -0.801 28.919 29.700 0.033 0.000 0.756 64 E HN 0.575 nan 8.360 nan 0.000 0.459 65 A N 1.726 124.561 122.820 0.027 0.000 1.940 65 A HA -0.192 4.128 4.320 0.000 0.000 0.219 65 A C 1.977 179.561 177.584 -0.001 0.000 1.176 65 A CA 1.432 53.473 52.037 0.007 0.000 0.631 65 A CB -0.224 18.775 19.000 -0.002 0.000 0.814 65 A HN 0.037 nan 8.150 nan 0.000 0.446 66 E N -0.669 119.537 120.200 0.010 0.000 2.158 66 E HA -0.076 4.274 4.350 0.000 0.000 0.191 66 E C 2.064 178.672 176.600 0.013 0.000 0.982 66 E CA 0.704 57.108 56.400 0.007 0.000 0.823 66 E CB -0.299 29.409 29.700 0.012 0.000 0.766 66 E HN 0.647 nan 8.360 nan 0.000 0.468 67 R N 0.317 120.828 120.500 0.019 0.000 2.073 67 R HA -0.116 4.224 4.340 0.000 0.000 0.234 67 R C 2.296 178.613 176.300 0.029 0.000 1.134 67 R CA 0.989 57.103 56.100 0.022 0.000 0.952 67 R CB -0.327 29.988 30.300 0.025 0.000 0.850 67 R HN 0.083 nan 8.270 nan 0.000 0.433 68 L N 1.198 122.445 121.223 0.040 0.000 2.044 68 L HA -0.148 4.192 4.340 0.000 0.000 0.205 68 L C 2.216 179.118 176.870 0.053 0.000 1.075 68 L CA 1.787 56.664 54.840 0.061 0.000 0.747 68 L CB -0.643 41.474 42.059 0.096 0.000 0.903 68 L HN 0.092 nan 8.230 nan 0.000 0.435 69 K N 0.077 120.494 120.400 0.029 0.000 2.117 69 K HA -0.292 4.028 4.320 0.000 0.000 0.215 69 K C 1.848 178.461 176.600 0.022 0.000 1.053 69 K CA 2.454 58.748 56.287 0.012 0.000 0.935 69 K CB -0.247 32.245 32.500 -0.014 0.000 0.719 69 K HN 0.546 nan 8.250 nan 0.000 0.460 70 E N -0.178 120.034 120.200 0.020 0.000 2.190 70 E HA -0.037 4.313 4.350 0.000 0.000 0.191 70 E C 2.074 178.688 176.600 0.023 0.000 0.978 70 E CA 0.349 56.760 56.400 0.018 0.000 0.839 70 E CB -0.017 29.689 29.700 0.011 0.000 0.787 70 E HN 0.389 nan 8.360 nan 0.000 0.473 71 I N 1.017 121.604 120.570 0.028 0.000 2.756 71 I HA -0.189 3.981 4.170 0.000 0.000 0.262 71 I C 1.590 177.731 176.117 0.040 0.000 1.225 71 I CA 0.732 62.047 61.300 0.025 0.000 1.472 71 I CB 0.234 38.251 38.000 0.028 0.000 1.094 71 I HN 0.073 nan 8.210 nan 0.000 0.454 72 L N -0.704 120.556 121.223 0.061 0.000 2.445 72 L HA 0.090 4.430 4.340 0.000 0.000 0.207 72 L C 1.651 178.567 176.870 0.077 0.000 1.053 72 L CA 0.140 55.034 54.840 0.090 0.000 0.841 72 L CB -0.324 41.808 42.059 0.120 0.000 1.074 72 L HN 0.011 nan 8.230 nan 0.000 0.479 73 E N 1.545 121.780 120.200 0.059 0.000 2.608 73 E HA -0.143 4.207 4.350 0.000 0.000 0.213 73 E C 0.435 177.058 176.600 0.038 0.000 1.356 73 E CA 0.376 56.804 56.400 0.047 0.000 1.201 73 E CB -0.121 29.598 29.700 0.031 0.000 1.210 73 E HN 0.597 nan 8.360 nan 0.000 0.456 74 N N -1.085 117.642 118.700 0.044 0.000 3.420 74 N HA 0.179 4.919 4.740 0.000 0.000 0.211 74 N C -0.243 175.295 175.510 0.046 0.000 1.201 74 N CA -0.355 52.715 53.050 0.033 0.000 1.134 74 N CB 0.489 38.986 38.487 0.017 0.000 1.366 74 N HN -0.025 nan 8.380 nan 0.000 0.606 75 L N -0.167 121.091 121.223 0.059 0.000 2.354 75 L HA 0.577 4.917 4.340 0.000 0.000 0.269 75 L C -0.097 176.888 176.870 0.192 0.000 1.005 75 L CA -0.185 54.708 54.840 0.089 0.000 0.819 75 L CB 2.302 44.398 42.059 0.061 0.000 1.311 75 L HN 0.803 nan 8.230 nan 0.000 0.423 76 T N -0.825 113.834 114.554 0.175 0.000 3.560 76 T HA 0.219 4.569 4.350 0.000 0.000 0.217 76 T C 0.706 175.447 174.700 0.068 0.000 0.934 76 T CA 0.463 62.658 62.100 0.158 0.000 1.074 76 T CB -0.427 68.483 68.868 0.070 0.000 1.156 76 T HN 0.546 nan 8.240 nan 0.000 0.342 77 L N 0.648 121.903 121.223 0.053 0.000 6.880 77 L HA -0.137 4.203 4.340 0.000 0.000 0.149 77 L C 0.041 176.918 176.870 0.010 0.000 1.285 77 L CA 0.790 55.654 54.840 0.040 0.000 1.620 77 L CB -3.033 39.056 42.059 0.051 0.000 2.591 77 L HN 0.846 nan 8.230 nan 0.000 1.047 78 T N 0.434 115.000 114.554 0.019 0.000 0.635 78 T HA -0.032 4.318 4.350 0.000 0.000 0.763 78 T C -0.097 174.595 174.700 -0.012 0.000 0.991 78 T CA 1.260 63.364 62.100 0.007 0.000 4.023 78 T CB -1.140 67.734 68.868 0.010 0.000 2.272 78 T HN 0.741 nan 8.240 nan 0.000 0.391 79 I N 4.097 124.667 120.570 -0.001 0.000 2.788 79 I HA 0.136 4.306 4.170 0.000 0.000 0.310 79 I C -2.276 173.846 176.117 0.009 0.000 1.591 79 I CA -1.411 59.885 61.300 -0.007 0.000 0.773 79 I CB 1.489 39.481 38.000 -0.013 0.000 2.033 79 I HN 0.342 nan 8.210 nan 0.000 0.575 80 P HA 0.043 nan 4.420 nan 0.000 0.260 80 P C -0.441 176.875 177.300 0.026 0.000 1.185 80 P CA 0.590 63.703 63.100 0.021 0.000 0.763 80 P CB 1.471 33.181 31.700 0.018 0.000 0.776 81 V N 4.878 124.816 119.914 0.039 0.000 2.876 81 V HA 0.383 4.503 4.120 0.000 0.000 0.312 81 V C 0.781 176.928 176.094 0.088 0.000 1.085 81 V CA -1.157 61.176 62.300 0.056 0.000 0.945 81 V CB 2.165 34.021 31.823 0.054 0.000 1.017 81 V HN 0.430 nan 8.190 nan 0.000 0.428 82 R N 1.294 121.866 120.500 0.119 0.000 2.489 82 R HA 0.570 4.910 4.340 0.000 0.000 0.287 82 R C 0.200 176.721 176.300 0.367 0.000 1.053 82 R CA 0.996 57.208 56.100 0.186 0.000 1.036 82 R CB 0.664 31.028 30.300 0.107 0.000 0.966 82 R HN 1.024 nan 8.270 nan 0.000 0.432 83 A N 1.549 124.578 122.820 0.348 0.000 5.810 83 A HA 0.744 5.064 4.320 0.000 0.000 0.151 83 A C -0.879 176.763 177.584 0.097 0.000 0.903 83 A CA -0.149 51.957 52.037 0.114 0.000 1.207 83 A CB 0.646 19.640 19.000 -0.010 0.000 2.339 83 A HN 0.759 nan 8.150 nan 0.000 1.102 84 G N -0.814 107.967 108.800 -0.032 0.000 2.046 84 G HA2 0.534 4.494 3.960 0.000 0.000 0.180 84 G HA3 0.534 4.494 3.960 0.000 0.000 0.180 84 G C -0.190 174.685 174.900 -0.042 0.000 1.990 84 G CA 0.821 45.918 45.100 -0.005 0.000 0.997 84 G HN 1.240 nan 8.290 nan 0.000 0.592 85 E N -0.383 119.804 120.200 -0.021 0.000 3.859 85 E HA -0.273 4.077 4.350 0.000 0.000 0.218 85 E C 1.693 178.272 176.600 -0.035 0.000 1.195 85 E CA 2.595 58.981 56.400 -0.024 0.000 2.145 85 E CB -1.520 28.166 29.700 -0.023 0.000 1.807 85 E HN 0.694 nan 8.360 nan 0.000 0.338 86 T N 1.854 116.377 114.554 -0.051 0.000 3.538 86 T HA 0.156 4.506 4.350 0.000 0.000 0.204 86 T C 0.757 175.413 174.700 -0.073 0.000 0.870 86 T CA 0.203 62.274 62.100 -0.049 0.000 1.727 86 T CB 0.044 68.885 68.868 -0.044 0.000 1.685 86 T HN 0.032 nan 8.240 nan 0.000 0.454 87 K N 1.028 121.363 120.400 -0.109 0.000 2.455 87 K HA 0.094 4.414 4.320 0.000 0.000 0.269 87 K C 0.532 176.979 176.600 -0.256 0.000 0.972 87 K CA -0.218 55.976 56.287 -0.155 0.000 0.938 87 K CB 0.248 32.645 32.500 -0.172 0.000 0.931 87 K HN 0.152 nan 8.250 nan 0.000 0.507 88 I N 0.488 120.925 120.570 -0.222 0.000 6.654 88 I HA -0.005 4.165 4.170 0.000 0.000 0.186 88 I C 0.981 176.831 176.117 -0.445 0.000 0.989 88 I CA 0.594 61.764 61.300 -0.217 0.000 1.796 88 I CB -0.494 37.476 38.000 -0.049 0.000 1.389 88 I HN 0.717 nan 8.210 nan 0.000 0.543 89 Y N -1.066 119.236 120.300 0.003 0.000 2.957 89 Y HA 0.193 4.743 4.550 0.000 0.000 0.243 89 Y C 1.172 177.071 175.900 -0.003 0.000 1.075 89 Y CA 0.160 58.260 58.100 0.001 0.000 1.331 89 Y CB -0.849 37.612 38.460 0.001 0.000 1.401 89 Y HN 0.367 nan 8.280 nan 0.000 0.475 90 G N -0.137 108.770 108.800 0.177 0.000 2.666 90 G HA2 0.469 4.429 3.960 0.000 0.000 0.207 90 G HA3 0.469 4.429 3.960 0.000 0.000 0.207 90 G C -0.663 174.264 174.900 0.044 0.000 1.481 90 G CA 0.315 45.466 45.100 0.086 0.000 1.071 90 G HN 0.084 nan 8.290 nan 0.000 0.572 91 S N -1.941 113.770 115.700 0.019 0.000 2.582 91 S HA 0.300 4.770 4.470 0.000 0.000 0.287 91 S C -0.959 173.627 174.600 -0.023 0.000 1.146 91 S CA -0.630 57.567 58.200 -0.006 0.000 0.941 91 S CB 1.247 64.441 63.200 -0.011 0.000 1.115 91 S HN 0.575 nan 8.310 nan 0.000 0.458 92 V N 5.401 125.291 119.914 -0.041 0.000 2.421 92 V HA 0.339 4.459 4.120 0.000 0.000 0.271 92 V C 1.075 177.123 176.094 -0.077 0.000 1.031 92 V CA 0.415 62.679 62.300 -0.060 0.000 1.032 92 V CB 0.119 31.893 31.823 -0.082 0.000 1.009 92 V HN 0.906 nan 8.190 nan 0.000 0.477 93 T N 2.334 116.850 114.554 -0.063 0.000 2.950 93 T HA 0.661 5.011 4.350 0.000 0.000 0.288 93 T C 1.342 176.001 174.700 -0.069 0.000 1.035 93 T CA -0.088 61.975 62.100 -0.063 0.000 1.028 93 T CB 1.960 70.801 68.868 -0.045 0.000 1.109 93 T HN 0.602 nan 8.240 nan 0.000 0.514 94 A N 1.600 124.381 122.820 -0.066 0.000 1.940 94 A HA -0.164 4.156 4.320 0.000 0.000 0.221 94 A C 2.330 179.869 177.584 -0.074 0.000 1.190 94 A CA 1.739 53.734 52.037 -0.070 0.000 0.647 94 A CB -0.898 18.069 19.000 -0.055 0.000 0.821 94 A HN 0.824 nan 8.150 nan 0.000 0.457 95 K N -0.309 120.055 120.400 -0.060 0.000 1.985 95 K HA -0.161 4.159 4.320 0.000 0.000 0.210 95 K C 1.624 178.187 176.600 -0.062 0.000 1.047 95 K CA 1.710 57.963 56.287 -0.057 0.000 0.932 95 K CB -0.905 31.570 32.500 -0.042 0.000 0.716 95 K HN 0.504 nan 8.250 nan 0.000 0.439 96 D N 0.931 121.297 120.400 -0.056 0.000 2.157 96 D HA -0.192 4.448 4.640 0.000 0.000 0.191 96 D C 1.933 178.192 176.300 -0.069 0.000 1.004 96 D CA 1.154 55.121 54.000 -0.055 0.000 0.854 96 D CB -0.366 40.405 40.800 -0.049 0.000 0.936 96 D HN 0.087 nan 8.370 nan 0.000 0.446 97 I N 0.994 121.515 120.570 -0.082 0.000 2.127 97 I HA -0.252 3.918 4.170 0.000 0.000 0.241 97 I C 2.407 178.460 176.117 -0.106 0.000 1.075 97 I CA 1.285 62.528 61.300 -0.095 0.000 1.334 97 I CB -0.781 37.157 38.000 -0.104 0.000 1.040 97 I HN -0.024 nan 8.210 nan 0.000 0.405 98 A N -0.143 122.612 122.820 -0.108 0.000 1.851 98 A HA -0.288 4.032 4.320 0.000 0.000 0.216 98 A C 2.294 179.827 177.584 -0.085 0.000 1.195 98 A CA 2.065 54.037 52.037 -0.110 0.000 0.622 98 A CB -0.943 17.993 19.000 -0.107 0.000 0.831 98 A HN 0.382 nan 8.150 nan 0.000 0.444 99 E N -0.135 120.023 120.200 -0.069 0.000 2.136 99 E HA -0.200 4.150 4.350 0.000 0.000 0.202 99 E C 1.942 178.506 176.600 -0.060 0.000 1.019 99 E CA 1.588 57.956 56.400 -0.054 0.000 0.819 99 E CB -0.479 29.194 29.700 -0.045 0.000 0.739 99 E HN 0.604 nan 8.360 nan 0.000 0.458 100 A N 0.770 123.545 122.820 -0.076 0.000 2.213 100 A HA -0.070 4.250 4.320 0.000 0.000 0.192 100 A C 0.765 178.275 177.584 -0.124 0.000 1.296 100 A CA 0.973 52.953 52.037 -0.095 0.000 0.703 100 A CB -1.427 17.508 19.000 -0.109 0.000 0.941 100 A HN 0.429 nan 8.150 nan 0.000 0.517 101 L N -1.079 120.031 121.223 -0.189 0.000 2.894 101 L HA 0.189 4.529 4.340 0.000 0.000 0.286 101 L C 0.367 177.186 176.870 -0.086 0.000 1.077 101 L CA 0.848 55.547 54.840 -0.235 0.000 1.070 101 L CB -0.655 41.263 42.059 -0.235 0.000 1.470 101 L HN 0.925 nan 8.230 nan 0.000 0.452 102 S N 1.975 117.652 115.700 -0.038 0.000 6.756 102 S HA -0.147 4.323 4.470 0.000 0.000 0.065 102 S C 1.287 175.893 174.600 0.010 0.000 1.337 102 S CA 0.105 58.307 58.200 0.003 0.000 1.217 102 S CB -0.648 62.541 63.200 -0.018 0.000 1.427 102 S HN 0.668 nan 8.310 nan 0.000 0.516 103 R N 1.655 122.147 120.500 -0.014 0.000 2.189 103 R HA 0.322 4.662 4.340 0.000 0.000 0.218 103 R C 2.112 178.418 176.300 0.010 0.000 1.074 103 R CA 2.168 58.265 56.100 -0.005 0.000 0.991 103 R CB -0.296 29.993 30.300 -0.019 0.000 0.883 103 R HN 0.705 nan 8.270 nan 0.000 0.457 104 Q N -2.186 117.616 119.800 0.002 0.000 2.322 104 Q HA 0.102 4.442 4.340 0.000 0.000 0.250 104 Q C 0.772 176.937 176.000 0.275 0.000 0.853 104 Q CA 0.182 56.022 55.803 0.060 0.000 0.951 104 Q CB 0.508 29.220 28.738 -0.045 0.000 1.114 104 Q HN 0.588 nan 8.270 nan 0.000 0.523 105 H N -2.904 116.165 119.070 -0.001 0.000 2.067 105 H HA 0.341 4.897 4.556 0.000 0.000 0.220 105 H C 0.827 176.156 175.328 0.001 0.000 0.883 105 H CA 0.283 56.332 56.048 0.001 0.000 1.042 105 H CB 1.804 31.567 29.762 0.002 0.000 1.305 105 H HN 0.280 nan 8.280 nan 0.000 0.430 106 G N 0.953 109.835 108.800 0.138 0.000 2.905 106 G HA2 -0.235 3.725 3.960 0.000 0.000 0.196 106 G HA3 -0.235 3.725 3.960 0.000 0.000 0.196 106 G C 0.080 175.013 174.900 0.054 0.000 1.044 106 G CA 0.016 45.158 45.100 0.070 0.000 0.778 106 G HN 0.181 nan 8.290 nan 0.000 0.474 107 V N 2.443 122.403 119.914 0.076 0.000 2.872 107 V HA 0.275 4.395 4.120 0.000 0.000 0.302 107 V C 0.753 176.858 176.094 0.018 0.000 1.166 107 V CA 1.699 64.031 62.300 0.053 0.000 1.298 107 V CB 1.020 32.887 31.823 0.073 0.000 0.894 107 V HN 0.468 nan 8.190 nan 0.000 0.509 108 T N 6.313 120.873 114.554 0.010 0.000 3.042 108 T HA 0.432 4.782 4.350 0.000 0.000 0.356 108 T C 0.203 174.886 174.700 -0.029 0.000 1.233 108 T CA -0.401 61.693 62.100 -0.011 0.000 1.038 108 T CB 0.108 68.975 68.868 -0.001 0.000 1.089 108 T HN 0.518 nan 8.240 nan 0.000 0.531 109 I N 0.222 120.745 120.570 -0.078 0.000 3.503 109 I HA 0.513 4.683 4.170 0.000 0.000 0.240 109 I C -0.021 176.009 176.117 -0.144 0.000 1.315 109 I CA -0.721 60.484 61.300 -0.160 0.000 0.759 109 I CB 0.191 38.008 38.000 -0.305 0.000 1.733 109 I HN 0.445 nan 8.210 nan 0.000 0.854 110 D N -0.097 120.163 120.400 -0.233 0.000 2.389 110 D HA 0.456 5.096 4.640 0.000 0.000 0.256 110 D C -2.883 173.335 176.300 -0.138 0.000 1.239 110 D CA -1.372 52.551 54.000 -0.129 0.000 0.925 110 D CB 1.188 41.964 40.800 -0.041 0.000 1.145 110 D HN 0.222 nan 8.370 nan 0.000 0.542 111 P HA -0.090 nan 4.420 nan 0.000 0.270 111 P C 0.006 177.277 177.300 -0.049 0.000 1.216 111 P CA 0.020 63.071 63.100 -0.081 0.000 0.788 111 P CB 0.377 32.043 31.700 -0.058 0.000 0.883 112 K N 0.880 121.257 120.400 -0.039 0.000 3.490 112 K HA -0.235 4.085 4.320 0.000 0.000 0.273 112 K C 0.051 176.661 176.600 0.016 0.000 0.916 112 K CA 0.542 56.821 56.287 -0.012 0.000 0.718 112 K CB -0.753 31.742 32.500 -0.008 0.000 1.477 112 K HN 0.405 nan 8.250 nan 0.000 0.452 113 R N -0.501 120.020 120.500 0.035 0.000 2.451 113 R HA 0.091 4.431 4.340 0.000 0.000 0.320 113 R C 0.666 177.092 176.300 0.211 0.000 0.731 113 R CA -0.137 56.036 56.100 0.123 0.000 0.978 113 R CB 0.047 30.449 30.300 0.171 0.000 1.654 113 R HN 0.188 nan 8.270 nan 0.000 0.520 114 L N 0.331 121.611 121.223 0.095 0.000 2.585 114 L HA 0.347 4.687 4.340 0.000 0.000 0.226 114 L C 0.833 177.752 176.870 0.082 0.000 1.113 114 L CA 0.599 55.501 54.840 0.103 0.000 0.876 114 L CB 0.176 42.231 42.059 -0.006 0.000 1.072 114 L HN 0.189 nan 8.230 nan 0.000 0.468 115 A N 0.928 123.782 122.820 0.057 0.000 3.009 115 A HA -0.202 4.118 4.320 0.000 0.000 0.264 115 A C -0.183 177.409 177.584 0.012 0.000 1.408 115 A CA 0.638 52.696 52.037 0.035 0.000 0.789 115 A CB -2.049 16.976 19.000 0.040 0.000 1.040 115 A HN 0.281 nan 8.150 nan 0.000 0.576 116 L N 0.099 121.320 121.223 -0.004 0.000 2.366 116 L HA 0.733 5.073 4.340 0.000 0.000 0.266 116 L C 0.668 177.521 176.870 -0.028 0.000 1.010 116 L CA -0.205 54.617 54.840 -0.030 0.000 0.879 116 L CB 0.832 42.856 42.059 -0.058 0.000 1.228 116 L HN 0.403 nan 8.230 nan 0.000 0.439 117 E N 3.663 123.851 120.200 -0.021 0.000 2.306 117 E HA -0.032 4.318 4.350 0.000 0.000 0.277 117 E C -0.219 176.366 176.600 -0.024 0.000 0.826 117 E CA 0.626 57.016 56.400 -0.016 0.000 1.583 117 E CB -0.591 29.104 29.700 -0.008 0.000 1.089 117 E HN 0.594 nan 8.360 nan 0.000 0.580 118 K N 1.783 122.170 120.400 -0.022 0.000 2.469 118 K HA 0.157 4.477 4.320 0.000 0.000 0.274 118 K C -2.264 174.310 176.600 -0.042 0.000 0.983 118 K CA -1.148 55.124 56.287 -0.025 0.000 0.974 118 K CB -0.434 32.056 32.500 -0.017 0.000 0.913 118 K HN -0.062 nan 8.250 nan 0.000 0.493 119 P HA -0.112 nan 4.420 nan 0.000 0.282 119 P C 0.839 178.089 177.300 -0.084 0.000 1.273 119 P CA -0.282 62.781 63.100 -0.062 0.000 0.809 119 P CB 0.310 31.983 31.700 -0.044 0.000 1.246 120 I N -1.002 119.504 120.570 -0.107 0.000 2.490 120 I HA -0.061 4.109 4.170 0.000 0.000 0.234 120 I C 1.236 177.325 176.117 -0.045 0.000 1.066 120 I CA 1.427 62.648 61.300 -0.133 0.000 1.405 120 I CB -1.222 36.652 38.000 -0.210 0.000 1.191 120 I HN 0.385 nan 8.210 nan 0.000 0.433 121 K N -0.243 120.140 120.400 -0.029 0.000 3.610 121 K HA -0.199 4.121 4.320 0.000 0.000 0.283 121 K C -0.187 176.414 176.600 0.001 0.000 1.210 121 K CA 1.041 57.319 56.287 -0.016 0.000 1.026 121 K CB -1.246 31.244 32.500 -0.017 0.000 1.295 121 K HN 0.397 nan 8.250 nan 0.000 0.468 122 E N 0.322 120.557 120.200 0.059 0.000 2.256 122 E HA 0.480 4.830 4.350 0.000 0.000 0.268 122 E C -0.175 176.512 176.600 0.145 0.000 0.877 122 E CA -0.527 55.923 56.400 0.083 0.000 0.757 122 E CB 1.324 31.086 29.700 0.102 0.000 1.183 122 E HN 0.066 nan 8.360 nan 0.000 0.418 123 L N 2.013 123.278 121.223 0.070 0.000 2.483 123 L HA 0.592 4.932 4.340 0.000 0.000 0.275 123 L C 0.873 177.775 176.870 0.054 0.000 1.220 123 L CA 0.345 55.230 54.840 0.075 0.000 0.833 123 L CB 0.042 42.116 42.059 0.025 0.000 1.102 123 L HN 0.731 nan 8.230 nan 0.000 0.490 124 G N 1.404 110.228 108.800 0.040 0.000 2.352 124 G HA2 0.215 4.175 3.960 0.000 0.000 0.302 124 G HA3 0.215 4.175 3.960 0.000 0.000 0.302 124 G C -1.881 172.882 174.900 -0.228 0.000 1.370 124 G CA -0.759 44.238 45.100 -0.172 0.000 0.918 124 G HN 0.520 nan 8.290 nan 0.000 0.610 125 E N 0.064 120.052 120.200 -0.354 0.000 2.081 125 E HA 0.663 5.013 4.350 0.000 0.000 0.276 125 E C -1.185 175.228 176.600 -0.312 0.000 0.950 125 E CA -0.562 55.719 56.400 -0.199 0.000 0.776 125 E CB 0.259 29.898 29.700 -0.101 0.000 1.094 125 E HN 0.407 nan 8.360 nan 0.000 0.402 126 Y N 1.678 121.979 120.300 0.002 0.000 2.587 126 Y HA 0.639 5.189 4.550 0.000 0.000 0.337 126 Y C -0.067 175.838 175.900 0.009 0.000 1.065 126 Y CA -1.382 56.720 58.100 0.004 0.000 1.126 126 Y CB 1.715 40.176 38.460 0.002 0.000 1.279 126 Y HN 0.132 nan 8.280 nan 0.000 0.489 127 V N 3.079 123.106 119.914 0.189 0.000 2.462 127 V HA 0.220 4.340 4.120 0.000 0.000 0.257 127 V C -1.068 175.084 176.094 0.098 0.000 0.944 127 V CA -0.368 61.999 62.300 0.112 0.000 0.903 127 V CB 0.295 32.159 31.823 0.070 0.000 1.128 127 V HN 0.448 nan 8.190 nan 0.000 0.486 128 L N 3.688 124.968 121.223 0.095 0.000 2.281 128 L HA 0.489 4.829 4.340 0.000 0.000 0.285 128 L C 1.146 178.060 176.870 0.073 0.000 1.074 128 L CA 0.574 55.454 54.840 0.067 0.000 0.817 128 L CB 1.594 43.672 42.059 0.032 0.000 1.168 128 L HN 0.718 nan 8.230 nan 0.000 0.434 129 T N 1.160 115.752 114.554 0.063 0.000 2.919 129 T HA 0.320 4.670 4.350 0.000 0.000 0.302 129 T C -0.515 174.250 174.700 0.110 0.000 1.031 129 T CA -0.315 61.823 62.100 0.063 0.000 1.127 129 T CB 0.541 69.419 68.868 0.017 0.000 0.952 129 T HN 0.403 nan 8.240 nan 0.000 0.540 130 Y N 1.321 121.615 120.300 -0.010 0.000 2.425 130 Y HA 0.612 5.162 4.550 0.000 0.000 0.344 130 Y C 0.083 175.974 175.900 -0.014 0.000 0.969 130 Y CA -1.665 56.428 58.100 -0.011 0.000 1.052 130 Y CB 1.369 39.824 38.460 -0.008 0.000 1.215 130 Y HN 0.805 nan 8.280 nan 0.000 0.451 131 K N 5.069 125.286 120.400 -0.305 0.000 2.476 131 K HA 0.156 4.476 4.320 0.000 0.000 0.263 131 K C -2.055 174.039 176.600 -0.844 0.000 1.086 131 K CA -0.753 55.289 56.287 -0.409 0.000 0.880 131 K CB -0.585 31.851 32.500 -0.106 0.000 1.128 131 K HN 0.503 nan 8.250 nan 0.000 0.497 132 P HA -0.138 nan 4.420 nan 0.000 0.330 132 P C 0.568 177.800 177.300 -0.114 0.000 1.377 132 P CA 0.200 63.227 63.100 -0.123 0.000 0.793 132 P CB -0.012 31.672 31.700 -0.026 0.000 1.813 133 H N 0.652 119.679 119.070 -0.073 0.000 2.357 133 H HA -0.086 4.470 4.556 0.000 0.000 0.296 133 H C -1.322 173.967 175.328 -0.065 0.000 1.108 133 H CA 1.283 57.299 56.048 -0.055 0.000 1.273 133 H CB -1.852 27.889 29.762 -0.036 0.000 1.367 133 H HN 0.154 nan 8.280 nan 0.000 0.498 134 P HA 0.134 nan 4.420 nan 0.000 0.287 134 P C -0.045 177.044 177.300 -0.352 0.000 1.294 134 P CA -0.129 62.588 63.100 -0.638 0.000 0.776 134 P CB 1.465 33.009 31.700 -0.260 0.000 0.889 135 E N 1.011 121.038 120.200 -0.288 0.000 2.492 135 E HA 0.103 4.453 4.350 0.000 0.000 0.266 135 E C -0.320 176.182 176.600 -0.163 0.000 1.187 135 E CA 0.515 56.801 56.400 -0.190 0.000 1.036 135 E CB 0.537 30.160 29.700 -0.128 0.000 0.994 135 E HN 0.315 nan 8.360 nan 0.000 0.468 136 V N 3.107 122.947 119.914 -0.124 0.000 4.873 136 V HA 0.078 4.198 4.120 0.000 0.000 0.243 136 V C -2.741 173.342 176.094 -0.020 0.000 0.997 136 V CA -1.096 61.156 62.300 -0.080 0.000 1.360 136 V CB 1.435 33.185 31.823 -0.123 0.000 0.573 136 V HN 0.457 nan 8.190 nan 0.000 0.461 137 P HA 0.393 nan 4.420 nan 0.000 0.276 137 P C -0.255 177.083 177.300 0.063 0.000 1.235 137 P CA -0.015 63.107 63.100 0.038 0.000 0.772 137 P CB 1.951 33.666 31.700 0.025 0.000 0.871 138 I N 2.447 123.070 120.570 0.088 0.000 2.525 138 I HA 0.208 4.378 4.170 0.000 0.000 0.301 138 I C 0.370 176.533 176.117 0.077 0.000 0.992 138 I CA -1.016 60.338 61.300 0.090 0.000 1.162 138 I CB 1.836 39.898 38.000 0.104 0.000 1.332 138 I HN 0.354 nan 8.210 nan 0.000 0.458 139 Q N 5.042 124.886 119.800 0.074 0.000 2.237 139 Q HA 0.636 4.976 4.340 0.000 0.000 0.219 139 Q C -1.504 174.544 176.000 0.080 0.000 0.999 139 Q CA -0.749 55.100 55.803 0.076 0.000 0.959 139 Q CB 1.670 30.448 28.738 0.067 0.000 1.173 139 Q HN 0.478 nan 8.270 nan 0.000 0.527 140 L N 1.025 122.310 121.223 0.102 0.000 4.439 140 L HA 0.186 4.526 4.340 0.000 0.000 0.261 140 L C -2.019 174.968 176.870 0.195 0.000 1.052 140 L CA 0.091 54.996 54.840 0.109 0.000 1.191 140 L CB 1.070 43.171 42.059 0.070 0.000 1.969 140 L HN 0.807 nan 8.230 nan 0.000 0.580 141 K N 3.667 124.149 120.400 0.136 0.000 2.556 141 K HA 0.984 5.304 4.320 0.000 0.000 0.274 141 K C -1.624 175.031 176.600 0.091 0.000 0.966 141 K CA -0.828 55.545 56.287 0.143 0.000 0.865 141 K CB 2.964 35.503 32.500 0.065 0.000 1.444 141 K HN 0.655 nan 8.250 nan 0.000 0.433 142 V N -0.358 119.608 119.914 0.086 0.000 3.131 142 V HA 0.368 4.488 4.120 0.000 0.000 0.276 142 V C -1.829 174.295 176.094 0.051 0.000 1.961 142 V CA 0.243 62.576 62.300 0.055 0.000 0.937 142 V CB 1.185 33.034 31.823 0.042 0.000 1.272 142 V HN 1.273 nan 8.190 nan 0.000 0.445 143 S N -0.769 114.954 115.700 0.039 0.000 2.814 143 S HA 0.217 4.687 4.470 0.000 0.000 0.857 143 S C -1.072 173.550 174.600 0.036 0.000 0.866 143 S CA 0.054 58.277 58.200 0.038 0.000 1.492 143 S CB -0.696 62.530 63.200 0.043 0.000 1.072 143 S HN 2.009 nan 8.310 nan 0.000 0.223 144 V N 3.216 123.153 119.914 0.039 0.000 2.926 144 V HA 0.441 4.561 4.120 0.000 0.000 0.251 144 V C -0.312 175.805 176.094 0.038 0.000 1.724 144 V CA -0.073 62.250 62.300 0.038 0.000 0.858 144 V CB 1.496 33.336 31.823 0.028 0.000 1.199 144 V HN 2.428 nan 8.190 nan 0.000 0.490 145 V N 2.886 122.828 119.914 0.047 0.000 3.673 145 V HA 0.162 4.282 4.120 0.000 0.000 0.512 145 V C 0.817 176.930 176.094 0.032 0.000 0.682 145 V CA 0.751 63.073 62.300 0.038 0.000 2.054 145 V CB -1.495 30.343 31.823 0.024 0.000 2.469 145 V HN 2.819 nan 8.190 nan 0.000 0.511 146 A N 0.000 122.838 122.820 0.031 0.000 2.254 146 A HA 0.000 4.320 4.320 0.000 0.000 0.244 146 A CA 0.000 52.050 52.037 0.022 0.000 0.836 146 A CB 0.000 19.003 19.000 0.005 0.000 0.831 146 A HN 0.000 nan 8.150 nan 0.000 0.486