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 3pyt_1_H DATA FIRST_RESID 1 DATA SEQUENCE MKVILLEPLE NLGDVGQVVD VKPGYARNYL LPRGLAVLAT ESNLKALEAR DATA SEQUENCE IRAQAKRLAE RKAEAERLKE ILENLTLTIP VRAGETKIYG SVTAKDIAEA DATA SEQUENCE LSRQHGITID PKRLALEKPI KELGEYVLTY KPHPEVPIQL KVSVV 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 0.000 176.321 176.300 0.035 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.618 32.600 0.031 0.000 1.302 2 K N 1.417 121.833 120.400 0.027 0.000 2.183 2 K HA 0.817 5.137 4.320 -0.000 0.000 0.274 2 K C -0.703 175.910 176.600 0.021 0.000 1.009 2 K CA -0.775 55.528 56.287 0.026 0.000 0.888 2 K CB 1.652 34.164 32.500 0.020 0.000 1.078 2 K HN 0.498 nan 8.250 nan 0.000 0.459 3 V N 0.185 120.113 119.914 0.023 0.000 3.001 3 V HA 0.546 4.666 4.120 -0.000 0.000 0.314 3 V C -0.387 175.714 176.094 0.012 0.000 1.099 3 V CA -1.362 60.946 62.300 0.013 0.000 0.989 3 V CB 1.359 33.186 31.823 0.008 0.000 1.040 3 V HN 0.895 nan 8.190 nan 0.000 0.434 4 I N 3.650 124.223 120.570 0.005 0.000 2.353 4 I HA 0.655 4.825 4.170 -0.000 0.000 0.293 4 I C -0.420 175.695 176.117 -0.002 0.000 0.992 4 I CA -0.253 61.049 61.300 0.004 0.000 1.268 4 I CB 1.098 39.099 38.000 0.002 0.000 1.387 4 I HN 0.776 nan 8.210 nan 0.000 0.478 5 L N 5.854 127.078 121.223 0.001 0.000 2.322 5 L HA 0.589 4.929 4.340 -0.000 0.000 0.281 5 L C -0.594 176.272 176.870 -0.007 0.000 1.014 5 L CA -0.957 53.880 54.840 -0.005 0.000 0.815 5 L CB 1.396 43.459 42.059 0.006 0.000 1.247 5 L HN 0.735 nan 8.230 nan 0.000 0.421 6 L N 0.625 121.838 121.223 -0.017 0.000 2.719 6 L HA 0.715 5.055 4.340 -0.000 0.000 0.236 6 L C -0.318 176.542 176.870 -0.016 0.000 1.285 6 L CA -0.049 54.781 54.840 -0.016 0.000 1.222 6 L CB -0.421 41.625 42.059 -0.022 0.000 1.493 6 L HN 0.810 nan 8.230 nan 0.000 0.415 7 E N 1.052 121.247 120.200 -0.008 0.000 3.086 7 E HA 0.175 4.525 4.350 -0.000 0.000 0.312 7 E C -3.054 173.550 176.600 0.008 0.000 1.147 7 E CA -0.690 55.708 56.400 -0.004 0.000 0.914 7 E CB 1.375 31.068 29.700 -0.012 0.000 1.154 7 E HN 0.032 nan 8.360 nan 0.000 0.475 8 P HA 0.180 nan 4.420 nan 0.000 0.266 8 P C -0.561 176.758 177.300 0.031 0.000 1.215 8 P CA 0.161 63.273 63.100 0.019 0.000 0.763 8 P CB 0.305 32.014 31.700 0.015 0.000 0.806 9 L N 3.562 124.811 121.223 0.043 0.000 2.376 9 L HA 0.208 4.548 4.340 -0.000 0.000 0.275 9 L C 1.526 178.437 176.870 0.069 0.000 0.987 9 L CA -0.915 53.965 54.840 0.066 0.000 0.828 9 L CB 1.694 43.807 42.059 0.091 0.000 1.249 9 L HN 0.310 nan 8.230 nan 0.000 0.409 10 E N 1.877 122.116 120.200 0.065 0.000 2.359 10 E HA -0.377 3.973 4.350 -0.000 0.000 0.220 10 E C 1.035 177.662 176.600 0.044 0.000 0.833 10 E CA 2.205 58.635 56.400 0.050 0.000 0.939 10 E CB -0.351 29.379 29.700 0.050 0.000 0.992 10 E HN 0.801 nan 8.360 nan 0.000 0.538 11 N N 0.740 119.464 118.700 0.040 0.000 2.348 11 N HA -0.131 4.609 4.740 -0.000 0.000 0.185 11 N C 1.590 177.123 175.510 0.038 0.000 1.019 11 N CA 0.733 53.798 53.050 0.026 0.000 0.880 11 N CB -0.066 38.422 38.487 0.003 0.000 0.965 11 N HN 0.106 nan 8.380 nan 0.000 0.437 12 L N -1.179 120.084 121.223 0.066 0.000 1.960 12 L HA 0.276 4.616 4.340 -0.000 0.000 0.209 12 L C 1.544 178.444 176.870 0.050 0.000 1.090 12 L CA 1.872 56.756 54.840 0.074 0.000 0.759 12 L CB -1.754 40.370 42.059 0.108 0.000 0.892 12 L HN 0.354 nan 8.230 nan 0.000 0.436 13 G N -1.853 106.975 108.800 0.046 0.000 2.325 13 G HA2 0.212 4.172 3.960 -0.000 0.000 0.295 13 G HA3 0.212 4.172 3.960 -0.000 0.000 0.295 13 G C -1.827 173.090 174.900 0.030 0.000 1.274 13 G CA -0.478 44.641 45.100 0.033 0.000 0.857 13 G HN 0.140 nan 8.290 nan 0.000 0.499 14 D N -1.185 119.228 120.400 0.022 0.000 2.466 14 D HA 0.578 5.218 4.640 -0.000 0.000 0.262 14 D C 1.398 177.707 176.300 0.015 0.000 1.177 14 D CA -0.123 53.887 54.000 0.017 0.000 1.035 14 D CB 1.526 42.334 40.800 0.013 0.000 1.105 14 D HN 0.330 nan 8.370 nan 0.000 0.551 15 V N 0.125 120.045 119.914 0.010 0.000 3.840 15 V HA 0.152 4.272 4.120 -0.000 0.000 0.300 15 V C 2.002 178.100 176.094 0.006 0.000 1.124 15 V CA 0.740 63.044 62.300 0.006 0.000 1.229 15 V CB -0.092 31.732 31.823 0.002 0.000 1.114 15 V HN 0.928 nan 8.190 nan 0.000 0.491 16 G N -0.204 108.598 108.800 0.003 0.000 2.317 16 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.265 16 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.265 16 G C 0.364 175.268 174.900 0.006 0.000 0.983 16 G CA 1.092 46.194 45.100 0.004 0.000 0.641 16 G HN 0.787 nan 8.290 nan 0.000 0.556 17 Q N -0.557 119.249 119.800 0.010 0.000 2.354 17 Q HA 0.530 4.870 4.340 -0.000 0.000 0.244 17 Q C -0.243 175.766 176.000 0.014 0.000 0.969 17 Q CA -0.347 55.464 55.803 0.013 0.000 0.885 17 Q CB 1.942 30.690 28.738 0.017 0.000 1.241 17 Q HN 0.128 nan 8.270 nan 0.000 0.461 18 V N 2.952 122.875 119.914 0.015 0.000 2.384 18 V HA 0.464 4.584 4.120 -0.000 0.000 0.287 18 V C -0.633 175.474 176.094 0.021 0.000 1.020 18 V CA -0.347 61.963 62.300 0.016 0.000 0.850 18 V CB 1.663 33.494 31.823 0.013 0.000 0.987 18 V HN 0.507 nan 8.190 nan 0.000 0.436 19 V N 4.451 124.382 119.914 0.028 0.000 3.049 19 V HA 0.598 4.718 4.120 -0.000 0.000 0.309 19 V C -1.344 174.775 176.094 0.041 0.000 1.148 19 V CA -0.622 61.700 62.300 0.035 0.000 0.990 19 V CB 2.852 34.702 31.823 0.045 0.000 1.039 19 V HN 0.904 nan 8.190 nan 0.000 0.430 20 D N 2.881 123.306 120.400 0.041 0.000 2.274 20 D HA 0.566 5.206 4.640 -0.000 0.000 0.239 20 D C -0.069 176.268 176.300 0.062 0.000 1.104 20 D CA 0.201 54.228 54.000 0.044 0.000 0.840 20 D CB 1.619 42.438 40.800 0.031 0.000 1.100 20 D HN 0.581 nan 8.370 nan 0.000 0.477 21 V N 0.470 120.434 119.914 0.083 0.000 3.284 21 V HA 0.550 4.670 4.120 -0.000 0.000 0.309 21 V C 0.197 176.347 176.094 0.093 0.000 1.190 21 V CA -1.106 61.269 62.300 0.124 0.000 1.038 21 V CB 1.152 33.105 31.823 0.218 0.000 1.198 21 V HN 0.201 nan 8.190 nan 0.000 0.465 22 K N 1.020 121.485 120.400 0.108 0.000 2.172 22 K HA 0.381 4.701 4.320 -0.000 0.000 0.276 22 K C -2.006 174.666 176.600 0.120 0.000 1.013 22 K CA -1.543 54.794 56.287 0.083 0.000 0.913 22 K CB 1.637 34.166 32.500 0.049 0.000 1.055 22 K HN 0.379 nan 8.250 nan 0.000 0.461 23 P HA -0.216 nan 4.420 nan 0.000 0.216 23 P C 1.242 178.595 177.300 0.088 0.000 1.150 23 P CA 1.253 64.396 63.100 0.071 0.000 0.843 23 P CB 0.163 31.891 31.700 0.047 0.000 0.787 24 G N -1.392 107.465 108.800 0.094 0.000 2.476 24 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.218 24 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.218 24 G C 1.589 176.589 174.900 0.167 0.000 1.164 24 G CA 0.789 45.951 45.100 0.104 0.000 0.768 24 G HN 0.282 nan 8.290 nan 0.000 0.560 25 Y N 1.545 121.867 120.300 0.036 0.000 2.145 25 Y HA -0.047 4.503 4.550 -0.000 0.000 0.286 25 Y C 3.074 179.039 175.900 0.107 0.000 1.145 25 Y CA 1.297 59.433 58.100 0.060 0.000 1.148 25 Y CB -0.058 38.424 38.460 0.038 0.000 0.981 25 Y HN 0.296 nan 8.280 nan 0.000 0.507 26 A N 0.627 123.495 122.820 0.079 0.000 1.835 26 A HA -0.209 4.111 4.320 -0.000 0.000 0.215 26 A C 2.185 179.757 177.584 -0.020 0.000 1.199 26 A CA 1.886 53.911 52.037 -0.020 0.000 0.615 26 A CB -0.757 18.257 19.000 0.024 0.000 0.838 26 A HN 0.471 nan 8.150 nan 0.000 0.444 27 R N -0.687 119.824 120.500 0.019 0.000 2.189 27 R HA -0.026 4.314 4.340 -0.000 0.000 0.223 27 R C 0.716 177.026 176.300 0.017 0.000 1.092 27 R CA 1.199 57.307 56.100 0.012 0.000 0.989 27 R CB -0.098 30.215 30.300 0.022 0.000 0.876 27 R HN 0.499 nan 8.270 nan 0.000 0.457 28 N N -1.556 117.172 118.700 0.046 0.000 2.184 28 N HA -0.007 4.733 4.740 -0.000 0.000 0.206 28 N C 0.112 175.696 175.510 0.124 0.000 1.151 28 N CA 0.432 53.524 53.050 0.071 0.000 0.878 28 N CB 0.779 39.319 38.487 0.087 0.000 1.014 28 N HN 0.209 nan 8.380 nan 0.000 0.512 29 Y N 0.082 120.319 120.300 -0.104 0.000 3.324 29 Y HA 0.276 4.826 4.550 -0.000 0.000 0.187 29 Y C 1.658 177.423 175.900 -0.225 0.000 0.920 29 Y CA -0.073 57.931 58.100 -0.160 0.000 1.710 29 Y CB -0.302 38.034 38.460 -0.207 0.000 1.461 29 Y HN -0.263 nan 8.280 nan 0.000 0.360 30 L N 0.428 121.485 121.223 -0.276 0.000 1.924 30 L HA -0.275 4.065 4.340 -0.000 0.000 0.222 30 L C 2.171 178.914 176.870 -0.212 0.000 1.081 30 L CA 1.414 56.072 54.840 -0.303 0.000 0.780 30 L CB -1.136 40.765 42.059 -0.264 0.000 0.891 30 L HN 0.289 nan 8.230 nan 0.000 0.434 31 L N -0.228 120.915 121.223 -0.133 0.000 2.011 31 L HA -0.218 4.122 4.340 -0.000 0.000 0.225 31 L C 0.427 177.234 176.870 -0.105 0.000 1.084 31 L CA 2.666 57.450 54.840 -0.094 0.000 0.791 31 L CB -2.878 39.149 42.059 -0.054 0.000 0.898 31 L HN 0.223 nan 8.230 nan 0.000 0.440 32 P HA -0.130 nan 4.420 nan 0.000 0.214 32 P C 1.310 178.528 177.300 -0.136 0.000 1.163 32 P CA 1.185 64.227 63.100 -0.096 0.000 0.883 32 P CB -0.112 31.545 31.700 -0.072 0.000 0.788 33 R N -0.852 119.510 120.500 -0.229 0.000 2.369 33 R HA 0.097 4.437 4.340 -0.000 0.000 0.200 33 R C 1.371 177.555 176.300 -0.193 0.000 1.046 33 R CA 0.932 56.878 56.100 -0.258 0.000 1.057 33 R CB -1.576 28.439 30.300 -0.474 0.000 0.888 33 R HN 0.277 nan 8.270 nan 0.000 0.474 34 G N 1.312 110.021 108.800 -0.151 0.000 2.233 34 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.270 34 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.270 34 G C 0.766 175.599 174.900 -0.112 0.000 1.011 34 G CA 0.420 45.455 45.100 -0.110 0.000 0.762 34 G HN 0.390 nan 8.290 nan 0.000 0.511 35 L N -1.072 120.058 121.223 -0.155 0.000 2.554 35 L HA 0.470 4.810 4.340 -0.000 0.000 0.226 35 L C 1.426 178.243 176.870 -0.090 0.000 1.137 35 L CA 1.000 55.762 54.840 -0.130 0.000 0.863 35 L CB -0.529 41.423 42.059 -0.179 0.000 0.985 35 L HN 0.682 nan 8.230 nan 0.000 0.451 36 A N -0.901 121.866 122.820 -0.089 0.000 2.581 36 A HA 0.729 5.049 4.320 -0.000 0.000 0.290 36 A C -1.395 176.159 177.584 -0.050 0.000 1.119 36 A CA -0.392 51.611 52.037 -0.057 0.000 0.670 36 A CB 1.868 20.837 19.000 -0.052 0.000 1.280 36 A HN -0.220 nan 8.150 nan 0.000 0.425 37 V N 0.857 120.752 119.914 -0.032 0.000 3.007 37 V HA 0.408 4.528 4.120 -0.000 0.000 0.311 37 V C -0.760 175.325 176.094 -0.015 0.000 1.120 37 V CA -0.860 61.425 62.300 -0.025 0.000 0.980 37 V CB 1.944 33.754 31.823 -0.021 0.000 1.033 37 V HN 0.828 nan 8.190 nan 0.000 0.429 38 L N 2.717 123.933 121.223 -0.012 0.000 2.540 38 L HA 0.109 4.449 4.340 -0.000 0.000 0.276 38 L C 1.332 178.201 176.870 -0.002 0.000 1.212 38 L CA 0.761 55.598 54.840 -0.005 0.000 0.893 38 L CB 0.693 42.749 42.059 -0.005 0.000 1.138 38 L HN 0.925 nan 8.230 nan 0.000 0.491 39 A N 3.113 125.934 122.820 0.003 0.000 2.305 39 A HA 0.098 4.418 4.320 -0.000 0.000 0.236 39 A C 0.941 178.527 177.584 0.004 0.000 1.392 39 A CA -0.308 51.732 52.037 0.004 0.000 1.205 39 A CB -1.209 17.796 19.000 0.008 0.000 0.881 39 A HN 0.812 nan 8.150 nan 0.000 0.558 40 T N -1.036 113.519 114.554 0.002 0.000 2.946 40 T HA 0.001 4.351 4.350 -0.000 0.000 0.312 40 T C 0.985 175.686 174.700 0.002 0.000 1.066 40 T CA 0.452 62.553 62.100 0.002 0.000 1.138 40 T CB 0.795 69.662 68.868 -0.000 0.000 1.014 40 T HN 0.643 nan 8.240 nan 0.000 0.544 41 E N 1.193 121.394 120.200 0.002 0.000 2.209 41 E HA -0.173 4.177 4.350 -0.000 0.000 0.196 41 E C 2.028 178.629 176.600 0.002 0.000 0.993 41 E CA 1.027 57.428 56.400 0.002 0.000 0.819 41 E CB -0.168 29.533 29.700 0.003 0.000 0.745 41 E HN 0.659 nan 8.360 nan 0.000 0.477 42 S N -0.515 115.185 115.700 0.001 0.000 2.547 42 S HA -0.029 4.441 4.470 -0.000 0.000 0.235 42 S C 1.000 175.599 174.600 -0.001 0.000 0.980 42 S CA 0.990 59.190 58.200 -0.000 0.000 0.941 42 S CB -0.078 63.121 63.200 -0.001 0.000 0.763 42 S HN 0.305 nan 8.310 nan 0.000 0.532 43 N N -0.209 118.491 118.700 -0.000 0.000 2.266 43 N HA 0.334 5.074 4.740 -0.000 0.000 0.217 43 N C 1.152 176.662 175.510 0.000 0.000 1.211 43 N CA -0.001 53.048 53.050 -0.001 0.000 0.881 43 N CB -0.048 38.438 38.487 -0.002 0.000 1.153 43 N HN 0.248 nan 8.380 nan 0.000 0.489 44 L N 0.443 121.667 121.223 0.002 0.000 2.201 44 L HA -0.027 4.313 4.340 -0.000 0.000 0.212 44 L C 1.876 178.748 176.870 0.002 0.000 1.105 44 L CA 0.961 55.802 54.840 0.003 0.000 0.775 44 L CB -0.151 41.910 42.059 0.004 0.000 0.913 44 L HN 0.035 nan 8.230 nan 0.000 0.440 45 K N 0.560 120.961 120.400 0.002 0.000 2.076 45 K HA 0.027 4.347 4.320 -0.000 0.000 0.204 45 K C 2.038 178.639 176.600 0.001 0.000 1.051 45 K CA 1.236 57.524 56.287 0.002 0.000 0.949 45 K CB -0.364 32.137 32.500 0.001 0.000 0.726 45 K HN 0.176 nan 8.250 nan 0.000 0.443 46 A N 0.645 123.465 122.820 0.000 0.000 2.259 46 A HA -0.079 4.241 4.320 -0.000 0.000 0.212 46 A C 1.873 179.457 177.584 0.000 0.000 1.178 46 A CA 0.857 52.894 52.037 -0.000 0.000 0.734 46 A CB -0.271 18.728 19.000 -0.002 0.000 0.774 46 A HN 0.157 nan 8.150 nan 0.000 0.481 47 L N -1.468 119.755 121.223 0.001 0.000 2.537 47 L HA 0.172 4.512 4.340 -0.000 0.000 0.224 47 L C 1.899 178.770 176.870 0.003 0.000 1.065 47 L CA 0.804 55.645 54.840 0.002 0.000 0.860 47 L CB -0.164 41.896 42.059 0.002 0.000 1.086 47 L HN 0.201 nan 8.230 nan 0.000 0.482 48 E N 0.325 120.527 120.200 0.003 0.000 2.097 48 E HA -0.226 4.124 4.350 -0.000 0.000 0.196 48 E C 2.051 178.654 176.600 0.004 0.000 1.000 48 E CA 1.557 57.959 56.400 0.004 0.000 0.804 48 E CB -0.368 29.334 29.700 0.003 0.000 0.740 48 E HN 0.533 nan 8.360 nan 0.000 0.454 49 A N 0.585 123.406 122.820 0.003 0.000 2.030 49 A HA 0.012 4.332 4.320 -0.000 0.000 0.215 49 A C 2.121 179.707 177.584 0.003 0.000 1.164 49 A CA 0.312 52.351 52.037 0.003 0.000 0.697 49 A CB -0.073 18.928 19.000 0.002 0.000 0.827 49 A HN -0.011 nan 8.150 nan 0.000 0.457 50 R N -0.332 120.170 120.500 0.002 0.000 2.092 50 R HA -0.036 4.304 4.340 -0.000 0.000 0.231 50 R C 1.766 178.068 176.300 0.004 0.000 1.119 50 R CA 1.032 57.133 56.100 0.002 0.000 0.970 50 R CB -0.252 30.049 30.300 0.001 0.000 0.864 50 R HN 0.415 nan 8.270 nan 0.000 0.440 51 I N 0.776 121.349 120.570 0.004 0.000 2.110 51 I HA -0.248 3.922 4.170 -0.000 0.000 0.236 51 I C 2.323 178.444 176.117 0.007 0.000 1.068 51 I CA 1.483 62.786 61.300 0.006 0.000 1.333 51 I CB -0.837 37.166 38.000 0.006 0.000 1.054 51 I HN 0.147 nan 8.210 nan 0.000 0.402 52 R N 0.645 121.149 120.500 0.007 0.000 2.096 52 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 52 R C 1.844 178.149 176.300 0.009 0.000 1.127 52 R CA 1.433 57.538 56.100 0.008 0.000 0.968 52 R CB -0.368 29.936 30.300 0.007 0.000 0.861 52 R HN 0.338 nan 8.270 nan 0.000 0.440 53 A N 0.220 123.045 122.820 0.008 0.000 2.302 53 A HA 0.004 4.324 4.320 -0.000 0.000 0.219 53 A C 1.494 179.083 177.584 0.009 0.000 1.243 53 A CA 0.215 52.257 52.037 0.008 0.000 0.856 53 A CB 0.183 19.187 19.000 0.006 0.000 0.893 53 A HN 0.211 nan 8.150 nan 0.000 0.491 54 Q N -1.737 118.069 119.800 0.010 0.000 2.185 54 Q HA 0.295 4.635 4.340 -0.000 0.000 0.234 54 Q C 1.543 177.552 176.000 0.015 0.000 0.819 54 Q CA 0.721 56.531 55.803 0.011 0.000 0.961 54 Q CB 0.556 29.298 28.738 0.007 0.000 1.140 54 Q HN 0.574 nan 8.270 nan 0.000 0.492 55 A N 1.482 124.311 122.820 0.015 0.000 1.911 55 A HA -0.086 4.234 4.320 -0.000 0.000 0.212 55 A C 1.920 179.518 177.584 0.023 0.000 1.189 55 A CA 1.157 53.206 52.037 0.019 0.000 0.639 55 A CB -0.145 18.864 19.000 0.016 0.000 0.839 55 A HN 0.290 nan 8.150 nan 0.000 0.449 56 K N -0.358 120.053 120.400 0.019 0.000 2.418 56 K HA 0.061 4.381 4.320 -0.000 0.000 0.195 56 K C 1.753 178.366 176.600 0.022 0.000 1.035 56 K CA 0.673 56.971 56.287 0.019 0.000 1.003 56 K CB -0.130 32.378 32.500 0.013 0.000 0.793 56 K HN 0.309 nan 8.250 nan 0.000 0.494 57 R N 0.958 121.472 120.500 0.023 0.000 2.307 57 R HA 0.074 4.414 4.340 -0.000 0.000 0.199 57 R C 0.972 177.294 176.300 0.036 0.000 1.000 57 R CA 0.572 56.687 56.100 0.024 0.000 1.023 57 R CB 0.093 30.404 30.300 0.018 0.000 0.908 57 R HN 0.351 nan 8.270 nan 0.000 0.473 58 L N -1.639 119.612 121.223 0.046 0.000 3.076 58 L HA 0.331 4.671 4.340 -0.000 0.000 0.271 58 L C 1.166 178.088 176.870 0.087 0.000 1.152 58 L CA 0.048 54.936 54.840 0.080 0.000 0.996 58 L CB 0.494 42.599 42.059 0.076 0.000 1.453 58 L HN -0.008 nan 8.230 nan 0.000 0.571 59 A N 0.315 123.166 122.820 0.051 0.000 2.233 59 A HA 0.028 4.348 4.320 -0.000 0.000 0.230 59 A C 1.257 178.855 177.584 0.023 0.000 1.347 59 A CA 1.045 53.102 52.037 0.032 0.000 1.087 59 A CB -0.406 18.607 19.000 0.022 0.000 0.871 59 A HN 0.522 nan 8.150 nan 0.000 0.519 60 E N -1.954 118.267 120.200 0.034 0.000 2.145 60 E HA 0.057 4.407 4.350 -0.000 0.000 0.199 60 E C 1.478 178.103 176.600 0.042 0.000 1.006 60 E CA -0.149 56.266 56.400 0.026 0.000 1.418 60 E CB 0.056 29.769 29.700 0.021 0.000 3.464 60 E HN 0.445 nan 8.360 nan 0.000 1.000 61 R N 1.136 121.680 120.500 0.073 0.000 2.313 61 R HA 0.082 4.422 4.340 -0.000 0.000 0.199 61 R C 1.783 178.198 176.300 0.193 0.000 0.958 61 R CA 0.744 56.908 56.100 0.107 0.000 1.047 61 R CB 0.254 30.613 30.300 0.099 0.000 0.955 61 R HN -0.065 nan 8.270 nan 0.000 0.481 62 K N -0.946 119.521 120.400 0.111 0.000 2.306 62 K HA 0.143 4.463 4.320 -0.000 0.000 0.200 62 K C 1.550 178.083 176.600 -0.111 0.000 1.083 62 K CA 0.629 56.843 56.287 -0.121 0.000 0.959 62 K CB 0.205 32.465 32.500 -0.401 0.000 0.994 62 K HN 0.110 nan 8.250 nan 0.000 0.492 63 A N 1.046 123.835 122.820 -0.050 0.000 2.225 63 A HA -0.149 4.171 4.320 -0.000 0.000 0.215 63 A C 1.704 179.277 177.584 -0.019 0.000 1.164 63 A CA 1.639 53.654 52.037 -0.037 0.000 0.710 63 A CB -0.296 18.693 19.000 -0.020 0.000 0.780 63 A HN 0.429 nan 8.150 nan 0.000 0.473 64 E N -0.374 119.824 120.200 -0.002 0.000 2.132 64 E HA 0.279 4.629 4.350 -0.000 0.000 0.193 64 E C 1.715 178.322 176.600 0.012 0.000 0.951 64 E CA 0.946 57.352 56.400 0.010 0.000 0.843 64 E CB -0.342 29.374 29.700 0.027 0.000 0.807 64 E HN 0.315 nan 8.360 nan 0.000 0.467 65 A N 0.656 123.495 122.820 0.031 0.000 2.255 65 A HA -0.018 4.302 4.320 -0.000 0.000 0.206 65 A C 1.752 179.338 177.584 0.002 0.000 1.193 65 A CA 1.007 53.068 52.037 0.040 0.000 0.794 65 A CB -0.650 18.419 19.000 0.114 0.000 0.794 65 A HN 0.357 nan 8.150 nan 0.000 0.481 66 E N -0.640 119.544 120.200 -0.026 0.000 2.299 66 E HA -0.075 4.275 4.350 -0.000 0.000 0.193 66 E C 1.818 178.402 176.600 -0.027 0.000 0.998 66 E CA 0.447 56.824 56.400 -0.039 0.000 0.851 66 E CB 0.065 29.732 29.700 -0.056 0.000 0.795 66 E HN 0.378 nan 8.360 nan 0.000 0.492 67 R N 0.057 120.544 120.500 -0.022 0.000 2.119 67 R HA 0.131 4.471 4.340 -0.000 0.000 0.222 67 R C 1.915 178.198 176.300 -0.030 0.000 1.088 67 R CA 0.549 56.635 56.100 -0.023 0.000 0.984 67 R CB -0.283 30.005 30.300 -0.020 0.000 0.884 67 R HN 0.220 nan 8.270 nan 0.000 0.447 68 L N 0.624 121.829 121.223 -0.030 0.000 2.642 68 L HA -0.097 4.243 4.340 -0.000 0.000 0.236 68 L C 1.497 178.346 176.870 -0.034 0.000 1.169 68 L CA 1.160 55.973 54.840 -0.045 0.000 0.851 68 L CB -0.264 41.763 42.059 -0.054 0.000 0.968 68 L HN 0.125 nan 8.230 nan 0.000 0.453 69 K N -0.538 119.848 120.400 -0.022 0.000 2.370 69 K HA 0.012 4.332 4.320 -0.000 0.000 0.194 69 K C 1.866 178.453 176.600 -0.022 0.000 1.070 69 K CA 0.298 56.575 56.287 -0.016 0.000 0.998 69 K CB 0.411 32.905 32.500 -0.011 0.000 0.911 69 K HN -0.022 nan 8.250 nan 0.000 0.533 70 E N 0.201 120.385 120.200 -0.026 0.000 2.072 70 E HA -0.082 4.268 4.350 -0.000 0.000 0.190 70 E C 1.627 178.207 176.600 -0.032 0.000 0.982 70 E CA 1.217 57.601 56.400 -0.026 0.000 0.803 70 E CB 0.211 29.897 29.700 -0.024 0.000 0.755 70 E HN 0.402 nan 8.360 nan 0.000 0.453 71 I N -0.471 120.074 120.570 -0.043 0.000 4.456 71 I HA -0.021 4.149 4.170 -0.000 0.000 0.329 71 I C 0.942 177.011 176.117 -0.080 0.000 1.313 71 I CA 0.077 61.342 61.300 -0.058 0.000 1.205 71 I CB 0.492 38.456 38.000 -0.060 0.000 1.179 71 I HN -0.055 nan 8.210 nan 0.000 0.419 72 L N 0.904 122.082 121.223 -0.075 0.000 2.591 72 L HA 0.092 4.432 4.340 -0.000 0.000 0.228 72 L C 1.740 178.577 176.870 -0.055 0.000 1.133 72 L CA 1.114 55.903 54.840 -0.085 0.000 0.880 72 L CB -0.510 41.492 42.059 -0.095 0.000 1.033 72 L HN 0.348 nan 8.230 nan 0.000 0.450 73 E N 0.286 120.462 120.200 -0.040 0.000 2.175 73 E HA -0.035 4.315 4.350 -0.000 0.000 0.195 73 E C 1.115 177.699 176.600 -0.027 0.000 0.934 73 E CA 0.160 56.546 56.400 -0.023 0.000 0.870 73 E CB 0.294 29.987 29.700 -0.012 0.000 0.838 73 E HN 0.181 nan 8.360 nan 0.000 0.474 74 N N 0.471 119.151 118.700 -0.033 0.000 2.654 74 N HA 0.084 4.824 4.740 -0.000 0.000 0.204 74 N C -1.111 174.373 175.510 -0.044 0.000 1.446 74 N CA 0.380 53.411 53.050 -0.032 0.000 0.895 74 N CB 0.110 38.579 38.487 -0.030 0.000 1.132 74 N HN 0.047 nan 8.380 nan 0.000 0.462 75 L N -1.999 119.192 121.223 -0.053 0.000 2.700 75 L HA 0.234 4.574 4.340 -0.000 0.000 0.255 75 L C 0.461 177.295 176.870 -0.060 0.000 0.933 75 L CA -0.489 54.310 54.840 -0.069 0.000 0.920 75 L CB 0.724 42.704 42.059 -0.131 0.000 1.472 75 L HN 0.087 nan 8.230 nan 0.000 0.426 76 T N 1.293 115.825 114.554 -0.038 0.000 4.953 76 T HA 0.613 4.963 4.350 -0.000 0.000 0.320 76 T C -0.188 174.501 174.700 -0.018 0.000 1.042 76 T CA -0.197 61.894 62.100 -0.015 0.000 1.089 76 T CB 0.235 69.106 68.868 0.004 0.000 1.879 76 T HN 0.814 nan 8.240 nan 0.000 0.417 77 L N 1.484 122.724 121.223 0.029 0.000 3.679 77 L HA 0.239 4.579 4.340 -0.000 0.000 0.250 77 L C -0.481 176.438 176.870 0.081 0.000 0.994 77 L CA -0.759 54.130 54.840 0.081 0.000 1.310 77 L CB 1.323 43.422 42.059 0.067 0.000 1.929 77 L HN 1.152 nan 8.230 nan 0.000 0.672 78 T N 1.846 116.452 114.554 0.087 0.000 2.871 78 T HA 0.286 4.636 4.350 -0.000 0.000 0.296 78 T C 0.109 174.840 174.700 0.052 0.000 0.998 78 T CA -0.302 61.831 62.100 0.055 0.000 1.162 78 T CB 0.434 69.327 68.868 0.042 0.000 0.947 78 T HN 0.299 nan 8.240 nan 0.000 0.536 79 I N 5.189 125.787 120.570 0.046 0.000 2.503 79 I HA 0.297 4.467 4.170 -0.000 0.000 0.277 79 I C -2.494 173.647 176.117 0.040 0.000 1.078 79 I CA -3.376 57.953 61.300 0.048 0.000 1.184 79 I CB 0.541 38.578 38.000 0.061 0.000 1.353 79 I HN 0.448 nan 8.210 nan 0.000 0.490 80 P HA 0.059 nan 4.420 nan 0.000 0.245 80 P C -0.439 176.875 177.300 0.024 0.000 1.670 80 P CA 0.448 63.558 63.100 0.018 0.000 1.146 80 P CB -0.070 31.632 31.700 0.004 0.000 1.954 81 V N 3.069 123.009 119.914 0.042 0.000 2.409 81 V HA 0.335 4.455 4.120 -0.000 0.000 0.290 81 V C 0.963 177.112 176.094 0.092 0.000 1.017 81 V CA -0.995 61.344 62.300 0.065 0.000 0.841 81 V CB 1.612 33.483 31.823 0.080 0.000 1.003 81 V HN 0.249 nan 8.190 nan 0.000 0.426 82 R N 2.260 122.810 120.500 0.083 0.000 3.213 82 R HA 0.531 4.871 4.340 -0.000 0.000 0.284 82 R C 0.151 176.627 176.300 0.293 0.000 1.096 82 R CA 0.744 56.895 56.100 0.084 0.000 1.168 82 R CB 0.333 30.472 30.300 -0.267 0.000 1.133 82 R HN 0.944 nan 8.270 nan 0.000 0.540 83 A N -0.982 122.074 122.820 0.393 0.000 2.520 83 A HA 0.505 4.825 4.320 -0.000 0.000 0.298 83 A C 0.037 177.812 177.584 0.318 0.000 1.051 83 A CA -0.279 51.941 52.037 0.305 0.000 0.690 83 A CB 1.689 20.777 19.000 0.147 0.000 1.281 83 A HN 0.770 nan 8.150 nan 0.000 0.402 84 G N -0.192 108.666 108.800 0.098 0.000 2.583 84 G HA2 0.351 4.311 3.960 -0.000 0.000 0.215 84 G HA3 0.351 4.311 3.960 -0.000 0.000 0.215 84 G C 0.412 175.342 174.900 0.049 0.000 1.481 84 G CA 0.974 46.093 45.100 0.031 0.000 0.948 84 G HN 0.610 nan 8.290 nan 0.000 0.511 85 E N -1.204 119.006 120.200 0.017 0.000 2.665 85 E HA 0.169 4.519 4.350 -0.000 0.000 0.225 85 E C 0.360 176.971 176.600 0.018 0.000 0.922 85 E CA 0.311 56.724 56.400 0.022 0.000 1.242 85 E CB 1.525 31.234 29.700 0.015 0.000 1.197 85 E HN 0.350 nan 8.360 nan 0.000 0.581 86 T N 0.066 114.628 114.554 0.013 0.000 3.647 86 T HA 0.172 4.522 4.350 -0.000 0.000 0.307 86 T C -0.195 174.517 174.700 0.019 0.000 0.877 86 T CA -0.206 61.905 62.100 0.018 0.000 0.914 86 T CB 1.027 69.903 68.868 0.013 0.000 1.203 86 T HN -0.150 nan 8.240 nan 0.000 0.702 87 K N 1.128 121.532 120.400 0.008 0.000 2.525 87 K HA 0.563 4.883 4.320 -0.000 0.000 0.254 87 K C -0.882 175.717 176.600 -0.002 0.000 0.934 87 K CA -0.991 55.295 56.287 -0.000 0.000 0.802 87 K CB 2.204 34.687 32.500 -0.028 0.000 1.295 87 K HN -0.058 nan 8.250 nan 0.000 0.433 88 I N 2.174 122.761 120.570 0.027 0.000 3.045 88 I HA -0.136 4.034 4.170 -0.000 0.000 0.288 88 I C 1.127 177.267 176.117 0.039 0.000 1.238 88 I CA 0.700 62.039 61.300 0.065 0.000 1.396 88 I CB 0.131 38.178 38.000 0.078 0.000 1.355 88 I HN 0.744 nan 8.210 nan 0.000 0.601 89 Y N 2.657 122.970 120.300 0.021 0.000 2.519 89 Y HA 0.041 4.591 4.550 -0.000 0.000 0.287 89 Y C 1.662 177.571 175.900 0.015 0.000 1.128 89 Y CA 0.845 58.955 58.100 0.016 0.000 1.282 89 Y CB 0.308 38.777 38.460 0.014 0.000 1.027 89 Y HN 0.693 nan 8.280 nan 0.000 0.551 90 G N -1.886 107.003 108.800 0.149 0.000 2.975 90 G HA2 0.283 4.243 3.960 -0.000 0.000 0.159 90 G HA3 0.283 4.243 3.960 -0.000 0.000 0.159 90 G C 0.142 175.070 174.900 0.048 0.000 1.525 90 G CA 0.259 45.414 45.100 0.091 0.000 1.075 90 G HN 0.031 nan 8.290 nan 0.000 0.574 91 S N -1.821 113.902 115.700 0.038 0.000 2.790 91 S HA 0.014 4.484 4.470 -0.000 0.000 0.213 91 S C -0.005 174.607 174.600 0.019 0.000 0.790 91 S CA 0.025 58.237 58.200 0.019 0.000 1.339 91 S CB -0.514 62.691 63.200 0.008 0.000 1.297 91 S HN 1.169 nan 8.310 nan 0.000 0.565 92 V N 4.647 124.580 119.914 0.030 0.000 3.014 92 V HA -0.034 4.086 4.120 -0.000 0.000 0.287 92 V C 1.002 177.109 176.094 0.021 0.000 1.114 92 V CA 1.824 64.142 62.300 0.031 0.000 1.259 92 V CB -0.546 31.302 31.823 0.042 0.000 0.794 92 V HN 0.710 nan 8.190 nan 0.000 0.438 93 T N 4.562 119.127 114.554 0.019 0.000 4.022 93 T HA 0.492 4.842 4.350 -0.000 0.000 0.347 93 T C 1.434 176.150 174.700 0.026 0.000 1.227 93 T CA 0.328 62.437 62.100 0.015 0.000 0.898 93 T CB 0.202 69.077 68.868 0.012 0.000 2.033 93 T HN 1.258 nan 8.240 nan 0.000 0.525 94 A N 0.335 123.172 122.820 0.029 0.000 2.067 94 A HA 0.130 4.450 4.320 -0.000 0.000 0.217 94 A C 2.370 179.987 177.584 0.054 0.000 1.156 94 A CA 0.768 52.833 52.037 0.047 0.000 0.683 94 A CB -0.708 18.320 19.000 0.046 0.000 0.808 94 A HN 0.763 nan 8.150 nan 0.000 0.455 95 K N 0.151 120.575 120.400 0.041 0.000 1.973 95 K HA -0.109 4.211 4.320 -0.000 0.000 0.210 95 K C 1.172 177.796 176.600 0.040 0.000 1.045 95 K CA 1.381 57.692 56.287 0.040 0.000 0.937 95 K CB -0.316 32.202 32.500 0.030 0.000 0.721 95 K HN 0.287 nan 8.250 nan 0.000 0.438 96 D N 0.823 121.245 120.400 0.037 0.000 2.357 96 D HA -0.138 4.502 4.640 -0.000 0.000 0.216 96 D C 1.704 178.030 176.300 0.044 0.000 0.973 96 D CA 0.890 54.913 54.000 0.038 0.000 0.912 96 D CB 0.077 40.899 40.800 0.038 0.000 0.900 96 D HN 0.171 nan 8.370 nan 0.000 0.501 97 I N 0.729 121.328 120.570 0.049 0.000 2.641 97 I HA -0.051 4.119 4.170 -0.000 0.000 0.232 97 I C 2.579 178.727 176.117 0.052 0.000 1.060 97 I CA 0.478 61.811 61.300 0.055 0.000 1.417 97 I CB -1.489 36.549 38.000 0.064 0.000 1.227 97 I HN -0.139 nan 8.210 nan 0.000 0.434 98 A N 0.662 123.519 122.820 0.062 0.000 2.054 98 A HA -0.287 4.033 4.320 -0.000 0.000 0.223 98 A C 2.213 179.821 177.584 0.039 0.000 1.169 98 A CA 2.215 54.285 52.037 0.056 0.000 0.655 98 A CB -0.903 18.150 19.000 0.089 0.000 0.812 98 A HN 0.646 nan 8.150 nan 0.000 0.462 99 E N -0.295 119.929 120.200 0.040 0.000 1.997 99 E HA -0.040 4.310 4.350 -0.000 0.000 0.196 99 E C 2.049 178.667 176.600 0.030 0.000 0.990 99 E CA 0.863 57.282 56.400 0.032 0.000 0.845 99 E CB -0.310 29.408 29.700 0.030 0.000 0.795 99 E HN 0.454 nan 8.360 nan 0.000 0.479 100 A N 0.728 123.568 122.820 0.032 0.000 2.225 100 A HA -0.115 4.205 4.320 -0.000 0.000 0.215 100 A C 1.954 179.568 177.584 0.051 0.000 1.164 100 A CA 0.681 52.737 52.037 0.032 0.000 0.710 100 A CB -0.481 18.537 19.000 0.030 0.000 0.780 100 A HN 0.412 nan 8.150 nan 0.000 0.473 101 L N -0.505 120.746 121.223 0.048 0.000 2.056 101 L HA -0.029 4.311 4.340 -0.000 0.000 0.207 101 L C 2.437 179.333 176.870 0.043 0.000 1.078 101 L CA 2.456 57.324 54.840 0.047 0.000 0.749 101 L CB -0.806 41.262 42.059 0.016 0.000 0.901 101 L HN 0.315 nan 8.230 nan 0.000 0.433 102 S N -1.568 114.148 115.700 0.027 0.000 2.561 102 S HA 0.013 4.483 4.470 -0.000 0.000 0.225 102 S C 1.951 176.567 174.600 0.027 0.000 0.977 102 S CA 0.418 58.631 58.200 0.022 0.000 0.926 102 S CB -0.076 63.132 63.200 0.014 0.000 0.769 102 S HN 0.477 nan 8.310 nan 0.000 0.533 103 R N -0.025 120.493 120.500 0.030 0.000 2.084 103 R HA 0.236 4.576 4.340 -0.000 0.000 0.209 103 R C 2.335 178.627 176.300 -0.013 0.000 1.173 103 R CA 0.529 56.635 56.100 0.009 0.000 1.053 103 R CB -0.328 29.974 30.300 0.003 0.000 0.948 103 R HN 0.397 nan 8.270 nan 0.000 0.460 104 Q N -0.264 119.530 119.800 -0.011 0.000 2.439 104 Q HA -0.158 4.182 4.340 -0.000 0.000 0.211 104 Q C 0.463 176.162 176.000 -0.502 0.000 0.978 104 Q CA 1.442 57.140 55.803 -0.175 0.000 0.897 104 Q CB 0.147 28.828 28.738 -0.095 0.000 0.956 104 Q HN 0.545 nan 8.270 nan 0.000 0.483 105 H N -3.327 115.737 119.070 -0.010 0.000 2.612 105 H HA 0.236 4.792 4.556 -0.000 0.000 0.193 105 H C 0.809 176.129 175.328 -0.013 0.000 0.875 105 H CA 0.403 56.444 56.048 -0.011 0.000 0.923 105 H CB 1.174 30.928 29.762 -0.014 0.000 1.170 105 H HN 0.188 nan 8.280 nan 0.000 0.459 106 G N 0.541 109.412 108.800 0.118 0.000 2.240 106 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.181 106 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.181 106 G C -0.585 174.333 174.900 0.030 0.000 1.028 106 G CA -0.231 44.900 45.100 0.052 0.000 0.760 106 G HN 0.193 nan 8.290 nan 0.000 0.508 107 I N 2.437 123.021 120.570 0.024 0.000 2.519 107 I HA 0.593 4.763 4.170 -0.000 0.000 0.287 107 I C 0.552 176.654 176.117 -0.026 0.000 1.047 107 I CA -0.137 61.153 61.300 -0.016 0.000 1.381 107 I CB 1.147 39.116 38.000 -0.052 0.000 1.417 107 I HN 0.061 nan 8.210 nan 0.000 0.540 108 T N 8.696 123.230 114.554 -0.033 0.000 2.749 108 T HA 0.570 4.920 4.350 -0.000 0.000 0.295 108 T C -0.055 174.614 174.700 -0.053 0.000 0.936 108 T CA -0.224 61.861 62.100 -0.025 0.000 1.060 108 T CB -0.013 68.850 68.868 -0.008 0.000 0.904 108 T HN 0.495 nan 8.240 nan 0.000 0.500 109 I N -0.454 120.097 120.570 -0.032 0.000 3.093 109 I HA 0.686 4.856 4.170 -0.000 0.000 0.308 109 I C -1.503 174.669 176.117 0.091 0.000 1.303 109 I CA -1.221 60.056 61.300 -0.039 0.000 0.975 109 I CB 2.256 40.157 38.000 -0.164 0.000 1.286 109 I HN 0.301 nan 8.210 nan 0.000 0.459 110 D N 3.676 124.227 120.400 0.252 0.000 2.384 110 D HA 0.560 5.200 4.640 -0.000 0.000 0.250 110 D C -2.117 174.302 176.300 0.200 0.000 1.029 110 D CA -1.467 52.661 54.000 0.212 0.000 0.990 110 D CB 1.555 42.472 40.800 0.195 0.000 1.175 110 D HN 0.436 nan 8.370 nan 0.000 0.532 111 P HA 0.196 nan 4.420 nan 0.000 0.266 111 P C 0.151 177.466 177.300 0.026 0.000 1.381 111 P CA 0.152 63.292 63.100 0.067 0.000 0.940 111 P CB 0.714 32.441 31.700 0.044 0.000 1.435 112 K N -0.609 119.786 120.400 -0.007 0.000 2.631 112 K HA 0.231 4.551 4.320 -0.000 0.000 0.200 112 K C 1.774 178.277 176.600 -0.163 0.000 1.481 112 K CA -0.065 56.185 56.287 -0.061 0.000 1.087 112 K CB 0.056 32.527 32.500 -0.049 0.000 1.502 112 K HN -0.049 nan 8.250 nan 0.000 0.560 113 R N 1.604 121.938 120.500 -0.277 0.000 2.159 113 R HA 0.024 4.364 4.340 -0.000 0.000 0.237 113 R C 1.259 177.004 176.300 -0.925 0.000 1.131 113 R CA 0.264 55.967 56.100 -0.662 0.000 0.982 113 R CB -0.661 29.072 30.300 -0.944 0.000 0.868 113 R HN 0.172 nan 8.270 nan 0.000 0.453 114 L N 2.155 123.071 121.223 -0.511 0.000 2.477 114 L HA 0.076 4.416 4.340 -0.000 0.000 0.272 114 L C 0.224 177.045 176.870 -0.081 0.000 1.157 114 L CA -0.152 54.640 54.840 -0.079 0.000 0.889 114 L CB 0.599 42.779 42.059 0.203 0.000 1.158 114 L HN 0.069 nan 8.230 nan 0.000 0.473 115 A N 6.775 129.572 122.820 -0.039 0.000 3.051 115 A HA 0.340 4.660 4.320 -0.000 0.000 0.275 115 A C -0.428 177.150 177.584 -0.010 0.000 1.900 115 A CA 0.116 52.134 52.037 -0.031 0.000 1.496 115 A CB -0.773 18.223 19.000 -0.006 0.000 1.013 115 A HN 0.570 nan 8.150 nan 0.000 0.611 116 L N 0.255 121.467 121.223 -0.019 0.000 2.540 116 L HA 0.681 5.021 4.340 -0.000 0.000 0.256 116 L C 0.083 176.940 176.870 -0.022 0.000 1.001 116 L CA 0.026 54.857 54.840 -0.015 0.000 0.843 116 L CB 2.014 44.073 42.059 -0.001 0.000 1.436 116 L HN 0.554 nan 8.230 nan 0.000 0.410 117 E N 0.268 120.453 120.200 -0.024 0.000 2.629 117 E HA 0.183 4.533 4.350 -0.000 0.000 0.196 117 E C -0.296 176.290 176.600 -0.025 0.000 0.977 117 E CA -0.233 56.153 56.400 -0.024 0.000 1.663 117 E CB -0.077 29.608 29.700 -0.025 0.000 2.258 117 E HN 0.317 nan 8.360 nan 0.000 1.079 118 K N 1.728 122.108 120.400 -0.032 0.000 2.258 118 K HA 0.268 4.588 4.320 -0.000 0.000 0.264 118 K C -2.032 174.548 176.600 -0.034 0.000 1.007 118 K CA -1.880 54.385 56.287 -0.037 0.000 0.941 118 K CB 0.331 32.800 32.500 -0.052 0.000 0.966 118 K HN -0.104 nan 8.250 nan 0.000 0.480 119 P HA 0.124 nan 4.420 nan 0.000 0.271 119 P C -0.683 176.598 177.300 -0.032 0.000 1.380 119 P CA 0.064 63.149 63.100 -0.025 0.000 0.992 119 P CB -0.006 31.682 31.700 -0.021 0.000 1.230 120 I N 3.506 124.058 120.570 -0.030 0.000 2.752 120 I HA -0.073 4.097 4.170 -0.000 0.000 0.286 120 I C 1.138 177.246 176.117 -0.015 0.000 1.180 120 I CA 0.926 62.207 61.300 -0.032 0.000 1.404 120 I CB 0.080 38.071 38.000 -0.015 0.000 1.389 120 I HN 0.277 nan 8.210 nan 0.000 0.549 121 K N 6.461 126.851 120.400 -0.017 0.000 3.306 121 K HA 0.297 4.617 4.320 -0.000 0.000 0.169 121 K C -1.015 175.586 176.600 0.002 0.000 1.110 121 K CA -0.281 56.001 56.287 -0.008 0.000 0.783 121 K CB 0.572 33.060 32.500 -0.019 0.000 0.958 121 K HN 0.677 nan 8.250 nan 0.000 0.581 122 E N 2.136 122.353 120.200 0.029 0.000 2.478 122 E HA 0.104 4.454 4.350 -0.000 0.000 0.293 122 E C -1.715 174.955 176.600 0.117 0.000 1.011 122 E CA -0.671 55.766 56.400 0.061 0.000 0.834 122 E CB 1.152 30.889 29.700 0.061 0.000 1.226 122 E HN 0.276 nan 8.360 nan 0.000 0.419 123 L N 3.347 124.637 121.223 0.111 0.000 2.416 123 L HA 0.693 5.033 4.340 -0.000 0.000 0.272 123 L C 0.096 177.056 176.870 0.150 0.000 1.161 123 L CA 0.955 55.867 54.840 0.120 0.000 0.845 123 L CB 0.522 42.630 42.059 0.082 0.000 1.119 123 L HN 0.763 nan 8.230 nan 0.000 0.464 124 G N 4.200 113.085 108.800 0.141 0.000 2.358 124 G HA2 0.174 4.134 3.960 -0.000 0.000 0.301 124 G HA3 0.174 4.134 3.960 -0.000 0.000 0.301 124 G C -1.772 172.993 174.900 -0.225 0.000 1.539 124 G CA -0.738 44.318 45.100 -0.073 0.000 0.893 124 G HN 0.598 nan 8.290 nan 0.000 0.636 125 E N 0.275 120.184 120.200 -0.484 0.000 2.277 125 E HA 0.756 5.106 4.350 -0.000 0.000 0.274 125 E C -1.136 175.005 176.600 -0.765 0.000 1.022 125 E CA -0.398 55.782 56.400 -0.366 0.000 0.853 125 E CB 1.892 31.478 29.700 -0.191 0.000 1.086 125 E HN 0.555 nan 8.360 nan 0.000 0.397 126 Y N -0.080 120.229 120.300 0.015 0.000 3.097 126 Y HA 0.515 5.065 4.550 -0.000 0.000 0.291 126 Y C -0.701 175.208 175.900 0.014 0.000 1.799 126 Y CA -1.079 57.029 58.100 0.014 0.000 1.074 126 Y CB 1.407 39.876 38.460 0.015 0.000 1.789 126 Y HN 0.262 nan 8.280 nan 0.000 0.446 127 V N 2.338 122.381 119.914 0.215 0.000 2.524 127 V HA 0.412 4.532 4.120 -0.000 0.000 0.297 127 V C -0.647 175.505 176.094 0.096 0.000 1.035 127 V CA -0.645 61.724 62.300 0.115 0.000 0.867 127 V CB 1.281 33.151 31.823 0.079 0.000 1.004 127 V HN 0.488 nan 8.190 nan 0.000 0.426 128 L N 3.037 124.309 121.223 0.082 0.000 2.578 128 L HA 0.838 5.178 4.340 -0.000 0.000 0.259 128 L C 0.350 177.262 176.870 0.069 0.000 1.082 128 L CA -0.358 54.524 54.840 0.069 0.000 0.843 128 L CB 2.257 44.360 42.059 0.074 0.000 1.535 128 L HN 0.646 nan 8.230 nan 0.000 0.510 129 T N -1.764 112.836 114.554 0.078 0.000 2.816 129 T HA 0.473 4.823 4.350 -0.000 0.000 0.299 129 T C -1.855 172.936 174.700 0.152 0.000 1.230 129 T CA -0.547 61.611 62.100 0.096 0.000 1.007 129 T CB 2.098 71.002 68.868 0.061 0.000 1.289 129 T HN 0.418 nan 8.240 nan 0.000 0.508 130 Y N 0.259 120.567 120.300 0.013 0.000 2.588 130 Y HA 0.523 5.073 4.550 -0.000 0.000 0.343 130 Y C -1.175 174.734 175.900 0.016 0.000 1.065 130 Y CA -0.996 57.112 58.100 0.013 0.000 1.038 130 Y CB 1.701 40.169 38.460 0.014 0.000 1.297 130 Y HN 0.353 nan 8.280 nan 0.000 0.467 131 K N 5.712 125.829 120.400 -0.472 0.000 2.526 131 K HA 0.257 4.577 4.320 -0.000 0.000 0.214 131 K C -2.612 173.931 176.600 -0.094 0.000 1.088 131 K CA -1.565 54.590 56.287 -0.220 0.000 1.058 131 K CB 1.241 33.591 32.500 -0.249 0.000 1.653 131 K HN 0.454 nan 8.250 nan 0.000 0.521 132 P HA -0.044 nan 4.420 nan 0.000 0.200 132 P C -0.047 177.343 177.300 0.150 0.000 1.204 132 P CA 0.550 63.812 63.100 0.271 0.000 0.886 132 P CB 0.051 31.934 31.700 0.306 0.000 0.718 133 H N 0.754 119.871 119.070 0.078 0.000 2.864 133 H HA 0.209 4.765 4.556 -0.000 0.000 0.281 133 H C -1.755 173.591 175.328 0.031 0.000 1.093 133 H CA -1.824 54.250 56.048 0.043 0.000 1.453 133 H CB 0.457 30.241 29.762 0.036 0.000 1.462 133 H HN -0.011 nan 8.280 nan 0.000 0.480 134 P HA -0.107 nan 4.420 nan 0.000 0.242 134 P C 0.269 177.574 177.300 0.009 0.000 1.198 134 P CA 1.004 64.069 63.100 -0.058 0.000 0.756 134 P CB 0.059 31.692 31.700 -0.112 0.000 0.911 135 E N -1.265 119.022 120.200 0.144 0.000 2.562 135 E HA 0.112 4.462 4.350 -0.000 0.000 0.214 135 E C -0.207 176.524 176.600 0.218 0.000 0.979 135 E CA 0.074 56.601 56.400 0.211 0.000 1.002 135 E CB 0.508 30.358 29.700 0.251 0.000 1.048 135 E HN -0.117 nan 8.360 nan 0.000 0.488 136 V N 2.230 122.292 119.914 0.248 0.000 2.786 136 V HA 0.316 4.436 4.120 -0.000 0.000 0.326 136 V C -2.516 173.648 176.094 0.117 0.000 1.185 136 V CA -1.364 61.007 62.300 0.118 0.000 1.355 136 V CB 0.420 32.256 31.823 0.022 0.000 1.275 136 V HN 0.107 nan 8.190 nan 0.000 0.611 137 P HA 0.284 nan 4.420 nan 0.000 0.271 137 P C -0.409 176.946 177.300 0.090 0.000 1.238 137 P CA 0.401 63.564 63.100 0.105 0.000 0.794 137 P CB 0.846 32.589 31.700 0.071 0.000 0.959 138 I N 0.130 120.765 120.570 0.107 0.000 2.647 138 I HA 0.262 4.432 4.170 -0.000 0.000 0.295 138 I C -0.300 175.862 176.117 0.074 0.000 1.078 138 I CA -0.985 60.359 61.300 0.074 0.000 1.048 138 I CB 2.167 40.200 38.000 0.056 0.000 1.239 138 I HN 0.081 nan 8.210 nan 0.000 0.421 139 Q N 4.039 123.868 119.800 0.048 0.000 2.337 139 Q HA 0.423 4.763 4.340 -0.000 0.000 0.255 139 Q C -1.022 175.000 176.000 0.035 0.000 0.997 139 Q CA -0.265 55.565 55.803 0.046 0.000 0.925 139 Q CB 1.228 29.988 28.738 0.036 0.000 1.212 139 Q HN 0.395 nan 8.270 nan 0.000 0.436 140 L N 3.842 125.093 121.223 0.046 0.000 2.272 140 L HA 0.308 4.648 4.340 -0.000 0.000 0.284 140 L C -0.761 176.133 176.870 0.042 0.000 1.045 140 L CA -0.190 54.668 54.840 0.030 0.000 0.842 140 L CB 0.381 42.460 42.059 0.033 0.000 1.224 140 L HN 0.411 nan 8.230 nan 0.000 0.430 141 K N 4.138 124.556 120.400 0.029 0.000 2.430 141 K HA 0.157 4.477 4.320 -0.000 0.000 0.280 141 K C 0.345 176.975 176.600 0.051 0.000 1.063 141 K CA -0.307 56.004 56.287 0.040 0.000 1.071 141 K CB 0.236 32.747 32.500 0.018 0.000 0.899 141 K HN 0.481 nan 8.250 nan 0.000 0.473 142 V N 1.636 121.604 119.914 0.090 0.000 4.036 142 V HA -0.051 4.069 4.120 -0.000 0.000 0.279 142 V C 1.009 177.148 176.094 0.075 0.000 0.989 142 V CA 0.074 62.439 62.300 0.108 0.000 1.003 142 V CB 0.606 32.550 31.823 0.203 0.000 1.209 142 V HN 0.938 nan 8.190 nan 0.000 0.447 143 S N -1.832 113.919 115.700 0.085 0.000 4.266 143 S HA 0.007 4.477 4.470 -0.000 0.000 0.071 143 S C -0.597 174.040 174.600 0.062 0.000 0.860 143 S CA -0.309 57.920 58.200 0.048 0.000 0.847 143 S CB -0.652 62.570 63.200 0.037 0.000 0.824 143 S HN 0.619 nan 8.310 nan 0.000 0.757 144 V N 2.860 122.834 119.914 0.099 0.000 1.983 144 V HA 0.098 4.218 4.120 -0.000 0.000 0.237 144 V C 1.467 177.606 176.094 0.075 0.000 1.601 144 V CA 0.180 62.540 62.300 0.101 0.000 1.566 144 V CB -1.188 30.723 31.823 0.145 0.000 1.557 144 V HN 0.538 nan 8.190 nan 0.000 0.500 145 V N 0.000 119.944 119.914 0.050 0.000 2.409 145 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 145 V CA 0.000 62.321 62.300 0.035 0.000 1.235 145 V CB 0.000 31.838 31.823 0.024 0.000 1.184 145 V HN 0.000 nan 8.190 nan 0.000 0.556