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 2v49_1_I 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 0.000 176.307 176.300 0.011 0.000 1.140 1 M CA 0.000 55.311 55.300 0.019 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 K N 3.054 123.458 120.400 0.006 0.000 2.412 2 K HA 0.605 4.925 4.320 0.000 0.000 0.281 2 K C -0.077 176.518 176.600 -0.007 0.000 1.027 2 K CA -0.116 56.171 56.287 -0.000 0.000 0.989 2 K CB 0.616 33.116 32.500 -0.001 0.000 0.935 2 K HN 0.549 nan 8.250 nan 0.000 0.475 3 V N 0.136 120.042 119.914 -0.014 0.000 3.000 3 V HA 0.456 4.576 4.120 0.000 0.000 0.300 3 V C -0.212 175.864 176.094 -0.030 0.000 1.251 3 V CA -1.210 61.076 62.300 -0.024 0.000 0.972 3 V CB 1.374 33.176 31.823 -0.034 0.000 1.065 3 V HN 0.582 nan 8.190 nan 0.000 0.431 4 I N 3.711 124.262 120.570 -0.032 0.000 2.532 4 I HA 0.465 4.635 4.170 0.000 0.000 0.292 4 I C 0.223 176.313 176.117 -0.046 0.000 1.014 4 I CA -0.354 60.926 61.300 -0.033 0.000 1.340 4 I CB 1.242 39.225 38.000 -0.029 0.000 1.422 4 I HN 0.544 nan 8.210 nan 0.000 0.528 5 L N 4.740 125.936 121.223 -0.046 0.000 2.693 5 L HA 0.655 4.995 4.340 0.000 0.000 0.253 5 L C 0.028 176.866 176.870 -0.053 0.000 1.155 5 L CA -0.719 54.086 54.840 -0.059 0.000 1.026 5 L CB 0.590 42.615 42.059 -0.057 0.000 1.817 5 L HN 0.573 nan 8.230 nan 0.000 0.556 6 L N -1.798 119.391 121.223 -0.057 0.000 3.405 6 L HA 0.241 4.581 4.340 0.000 0.000 0.222 6 L C -0.648 176.195 176.870 -0.044 0.000 1.828 6 L CA -0.690 54.120 54.840 -0.049 0.000 1.858 6 L CB 0.166 42.191 42.059 -0.057 0.000 1.819 6 L HN 0.300 nan 8.230 nan 0.000 0.563 7 E N 3.880 124.051 120.200 -0.047 0.000 3.306 7 E HA -0.055 4.295 4.350 0.000 0.000 0.230 7 E C -2.255 174.327 176.600 -0.031 0.000 0.992 7 E CA -0.500 55.878 56.400 -0.037 0.000 0.938 7 E CB -0.333 29.342 29.700 -0.042 0.000 0.904 7 E HN 0.030 nan 8.360 nan 0.000 0.568 8 P HA -0.166 nan 4.420 nan 0.000 0.257 8 P C -0.623 176.673 177.300 -0.005 0.000 1.153 8 P CA 0.859 63.951 63.100 -0.014 0.000 0.762 8 P CB 0.330 32.026 31.700 -0.008 0.000 0.743 9 L N 1.931 123.152 121.223 -0.003 0.000 2.330 9 L HA 0.421 4.761 4.340 0.000 0.000 0.271 9 L C 1.003 177.889 176.870 0.027 0.000 1.013 9 L CA -1.272 53.578 54.840 0.017 0.000 0.816 9 L CB 1.233 43.300 42.059 0.013 0.000 1.287 9 L HN 0.283 nan 8.230 nan 0.000 0.435 10 E N 1.626 121.853 120.200 0.044 0.000 2.415 10 E HA -0.071 4.279 4.350 0.000 0.000 0.262 10 E C 0.509 177.138 176.600 0.048 0.000 1.038 10 E CA 0.648 57.074 56.400 0.042 0.000 0.921 10 E CB 0.556 30.284 29.700 0.046 0.000 0.950 10 E HN 0.714 nan 8.360 nan 0.000 0.438 11 N N 1.743 120.465 118.700 0.038 0.000 2.884 11 N HA -0.262 4.478 4.740 0.000 0.000 0.210 11 N C -0.554 174.975 175.510 0.031 0.000 0.941 11 N CA 2.165 55.238 53.050 0.039 0.000 1.131 11 N CB -1.369 37.152 38.487 0.057 0.000 0.965 11 N HN 0.408 nan 8.380 nan 0.000 0.591 12 L N -4.969 116.269 121.223 0.027 0.000 2.564 12 L HA 0.784 5.124 4.340 0.000 0.000 0.259 12 L C 0.386 177.256 176.870 0.001 0.000 1.101 12 L CA -0.296 54.551 54.840 0.012 0.000 0.900 12 L CB 1.218 43.283 42.059 0.010 0.000 1.110 12 L HN 0.147 nan 8.230 nan 0.000 0.468 13 G N 0.041 108.842 108.800 0.000 0.000 3.443 13 G HA2 0.083 4.043 3.960 0.000 0.000 0.252 13 G HA3 0.083 4.043 3.960 0.000 0.000 0.252 13 G C -0.037 174.857 174.900 -0.009 0.000 1.015 13 G CA -0.148 44.949 45.100 -0.005 0.000 0.891 13 G HN 0.554 nan 8.290 nan 0.000 0.510 14 D N 3.276 123.671 120.400 -0.007 0.000 2.422 14 D HA 0.144 4.784 4.640 0.000 0.000 0.263 14 D C 1.650 177.942 176.300 -0.014 0.000 1.334 14 D CA 0.231 54.225 54.000 -0.009 0.000 1.105 14 D CB 0.779 41.575 40.800 -0.007 0.000 1.107 14 D HN 0.316 nan 8.370 nan 0.000 0.522 15 V N 0.025 119.929 119.914 -0.017 0.000 3.289 15 V HA -0.089 4.031 4.120 0.000 0.000 0.267 15 V C 1.468 177.549 176.094 -0.021 0.000 1.484 15 V CA -0.016 62.272 62.300 -0.021 0.000 1.484 15 V CB -0.480 31.330 31.823 -0.021 0.000 1.018 15 V HN 0.781 nan 8.190 nan 0.000 0.530 16 G N 1.393 110.178 108.800 -0.025 0.000 2.385 16 G HA2 -0.278 3.682 3.960 0.000 0.000 0.284 16 G HA3 -0.278 3.682 3.960 0.000 0.000 0.284 16 G C 0.016 174.905 174.900 -0.020 0.000 0.899 16 G CA 1.307 46.394 45.100 -0.023 0.000 1.204 16 G HN 1.363 nan 8.290 nan 0.000 0.486 17 Q N -1.695 118.092 119.800 -0.021 0.000 2.990 17 Q HA 0.762 5.102 4.340 0.000 0.000 0.255 17 Q C -0.821 175.169 176.000 -0.017 0.000 1.040 17 Q CA -0.917 54.876 55.803 -0.017 0.000 0.897 17 Q CB 2.106 30.835 28.738 -0.015 0.000 1.429 17 Q HN 0.313 nan 8.270 nan 0.000 0.497 18 V N 1.314 121.220 119.914 -0.013 0.000 2.524 18 V HA 0.544 4.664 4.120 0.000 0.000 0.297 18 V C -1.113 174.976 176.094 -0.008 0.000 1.035 18 V CA -0.578 61.715 62.300 -0.012 0.000 0.867 18 V CB 1.533 33.351 31.823 -0.008 0.000 1.004 18 V HN 0.486 nan 8.190 nan 0.000 0.426 19 V N 4.729 124.637 119.914 -0.010 0.000 2.888 19 V HA 0.679 4.799 4.120 0.000 0.000 0.309 19 V C -1.520 174.575 176.094 0.002 0.000 1.114 19 V CA -0.542 61.756 62.300 -0.003 0.000 0.940 19 V CB 2.574 34.395 31.823 -0.005 0.000 1.021 19 V HN 1.015 nan 8.190 nan 0.000 0.426 20 D N 5.185 125.592 120.400 0.012 0.000 2.253 20 D HA 0.662 5.302 4.640 0.000 0.000 0.249 20 D C -0.115 176.207 176.300 0.037 0.000 1.049 20 D CA -0.190 53.822 54.000 0.020 0.000 0.929 20 D CB 1.882 42.694 40.800 0.020 0.000 1.176 20 D HN 0.978 nan 8.370 nan 0.000 0.437 21 V N -2.884 117.059 119.914 0.048 0.000 3.253 21 V HA 0.507 4.627 4.120 0.000 0.000 0.300 21 V C -0.796 175.350 176.094 0.086 0.000 1.398 21 V CA -1.490 60.863 62.300 0.088 0.000 1.067 21 V CB 1.029 32.919 31.823 0.111 0.000 1.102 21 V HN 0.486 nan 8.190 nan 0.000 0.455 22 K N 1.450 121.918 120.400 0.114 0.000 2.339 22 K HA 0.356 4.676 4.320 0.000 0.000 0.286 22 K C -1.985 174.675 176.600 0.100 0.000 1.050 22 K CA -1.219 55.119 56.287 0.085 0.000 0.956 22 K CB 1.072 33.612 32.500 0.066 0.000 0.990 22 K HN 0.470 nan 8.250 nan 0.000 0.475 23 P HA -0.307 nan 4.420 nan 0.000 0.222 23 P C 1.235 178.585 177.300 0.084 0.000 1.154 23 P CA 1.656 64.793 63.100 0.062 0.000 0.874 23 P CB 0.142 31.867 31.700 0.042 0.000 0.787 24 G N -1.657 107.197 108.800 0.089 0.000 2.511 24 G HA2 -0.331 3.629 3.960 0.000 0.000 0.216 24 G HA3 -0.331 3.629 3.960 0.000 0.000 0.216 24 G C 1.515 176.527 174.900 0.187 0.000 1.218 24 G CA 0.792 45.953 45.100 0.101 0.000 0.788 24 G HN 0.285 nan 8.290 nan 0.000 0.560 25 Y N 1.605 121.932 120.300 0.045 0.000 2.139 25 Y HA -0.243 4.307 4.550 0.000 0.000 0.282 25 Y C 3.076 179.040 175.900 0.107 0.000 1.179 25 Y CA 1.032 59.179 58.100 0.078 0.000 1.161 25 Y CB 0.009 38.508 38.460 0.065 0.000 0.970 25 Y HN 0.316 nan 8.280 nan 0.000 0.511 26 A N 0.421 123.349 122.820 0.180 0.000 1.826 26 A HA -0.198 4.122 4.320 0.000 0.000 0.214 26 A C 2.142 179.766 177.584 0.067 0.000 1.212 26 A CA 1.388 53.454 52.037 0.049 0.000 0.605 26 A CB -0.938 18.076 19.000 0.024 0.000 0.861 26 A HN 0.458 nan 8.150 nan 0.000 0.447 27 R N -0.442 120.102 120.500 0.073 0.000 2.276 27 R HA -0.161 4.179 4.340 0.000 0.000 0.243 27 R C 0.885 177.230 176.300 0.076 0.000 1.161 27 R CA 1.762 57.898 56.100 0.059 0.000 1.007 27 R CB -0.143 30.189 30.300 0.053 0.000 0.867 27 R HN 0.612 nan 8.270 nan 0.000 0.472 28 N N -1.945 116.830 118.700 0.125 0.000 2.419 28 N HA -0.055 4.685 4.740 0.000 0.000 0.216 28 N C 0.668 176.308 175.510 0.216 0.000 1.118 28 N CA 0.464 53.600 53.050 0.144 0.000 0.850 28 N CB 0.054 38.623 38.487 0.137 0.000 1.292 28 N HN 0.146 nan 8.380 nan 0.000 0.467 29 Y N 1.886 122.249 120.300 0.105 0.000 2.624 29 Y HA 0.320 4.870 4.550 0.000 0.000 0.260 29 Y C 2.109 178.020 175.900 0.017 0.000 1.090 29 Y CA 0.272 58.431 58.100 0.099 0.000 1.347 29 Y CB -0.569 38.038 38.460 0.245 0.000 1.349 29 Y HN -0.251 nan 8.280 nan 0.000 0.502 30 L N 0.038 121.215 121.223 -0.076 0.000 1.956 30 L HA -0.263 4.077 4.340 0.000 0.000 0.216 30 L C 2.373 179.136 176.870 -0.178 0.000 1.073 30 L CA 1.766 56.444 54.840 -0.270 0.000 0.762 30 L CB -1.161 40.746 42.059 -0.253 0.000 0.889 30 L HN 0.316 nan 8.230 nan 0.000 0.433 31 L N 0.230 121.403 121.223 -0.083 0.000 2.013 31 L HA -0.131 4.209 4.340 0.000 0.000 0.212 31 L C -0.146 176.691 176.870 -0.056 0.000 1.073 31 L CA 2.231 57.037 54.840 -0.057 0.000 0.753 31 L CB -1.535 40.513 42.059 -0.018 0.000 0.890 31 L HN 0.077 nan 8.230 nan 0.000 0.432 32 P HA -0.133 nan 4.420 nan 0.000 0.215 32 P C 0.559 177.819 177.300 -0.067 0.000 1.157 32 P CA 1.435 64.518 63.100 -0.029 0.000 0.863 32 P CB -0.056 31.651 31.700 0.013 0.000 0.787 33 R N -0.073 120.346 120.500 -0.134 0.000 3.298 33 R HA 0.259 4.599 4.340 0.000 0.000 0.249 33 R C 0.673 176.879 176.300 -0.158 0.000 1.563 33 R CA 0.231 56.231 56.100 -0.167 0.000 1.378 33 R CB -1.116 29.005 30.300 -0.299 0.000 1.250 33 R HN 0.097 nan 8.270 nan 0.000 0.580 34 G N 1.363 110.095 108.800 -0.113 0.000 2.385 34 G HA2 -0.249 3.711 3.960 0.000 0.000 0.284 34 G HA3 -0.249 3.711 3.960 0.000 0.000 0.284 34 G C 0.418 175.251 174.900 -0.112 0.000 0.899 34 G CA 0.325 45.369 45.100 -0.094 0.000 1.204 34 G HN 0.477 nan 8.290 nan 0.000 0.486 35 L N -1.028 120.106 121.223 -0.148 0.000 3.016 35 L HA 0.617 4.957 4.340 0.000 0.000 0.267 35 L C 0.996 177.789 176.870 -0.129 0.000 1.182 35 L CA 0.514 55.264 54.840 -0.151 0.000 0.997 35 L CB -0.065 41.858 42.059 -0.226 0.000 1.354 35 L HN 0.724 nan 8.230 nan 0.000 0.569 36 A N -0.587 122.167 122.820 -0.110 0.000 2.456 36 A HA 0.739 5.059 4.320 0.000 0.000 0.294 36 A C -1.703 175.840 177.584 -0.068 0.000 1.057 36 A CA -0.428 51.556 52.037 -0.089 0.000 0.623 36 A CB 1.468 20.403 19.000 -0.107 0.000 1.338 36 A HN -0.227 nan 8.150 nan 0.000 0.464 37 V N -0.059 119.824 119.914 -0.053 0.000 3.178 37 V HA 0.458 4.578 4.120 0.000 0.000 0.302 37 V C -0.962 175.114 176.094 -0.029 0.000 1.262 37 V CA -0.753 61.524 62.300 -0.038 0.000 1.030 37 V CB 1.871 33.675 31.823 -0.032 0.000 1.074 37 V HN 1.006 nan 8.190 nan 0.000 0.438 38 L N 1.983 123.194 121.223 -0.021 0.000 2.554 38 L HA 0.168 4.508 4.340 0.000 0.000 0.293 38 L C 1.809 178.671 176.870 -0.013 0.000 1.252 38 L CA 1.238 56.070 54.840 -0.014 0.000 0.862 38 L CB -0.266 41.787 42.059 -0.009 0.000 1.113 38 L HN 0.869 nan 8.230 nan 0.000 0.510 39 A N 1.296 124.110 122.820 -0.009 0.000 2.186 39 A HA -0.105 4.215 4.320 0.000 0.000 0.219 39 A C 1.143 178.723 177.584 -0.007 0.000 1.159 39 A CA 0.985 53.017 52.037 -0.008 0.000 0.680 39 A CB -1.525 17.472 19.000 -0.004 0.000 0.787 39 A HN 0.950 nan 8.150 nan 0.000 0.467 40 T N -0.391 114.158 114.554 -0.007 0.000 2.240 40 T HA -0.153 4.197 4.350 0.000 0.000 0.188 40 T C 0.586 175.282 174.700 -0.007 0.000 1.092 40 T CA 0.888 62.984 62.100 -0.006 0.000 1.595 40 T CB -0.434 68.430 68.868 -0.008 0.000 1.014 40 T HN 0.626 nan 8.240 nan 0.000 0.439 41 E N 1.898 122.095 120.200 -0.005 0.000 2.187 41 E HA -0.229 4.121 4.350 0.000 0.000 0.199 41 E C 2.203 178.800 176.600 -0.006 0.000 1.004 41 E CA 1.423 57.820 56.400 -0.005 0.000 0.813 41 E CB -0.205 29.493 29.700 -0.004 0.000 0.736 41 E HN 0.818 nan 8.360 nan 0.000 0.468 42 S N 1.286 116.983 115.700 -0.006 0.000 2.404 42 S HA -0.164 4.307 4.470 0.000 0.000 0.216 42 S C 1.605 176.200 174.600 -0.008 0.000 1.039 42 S CA 1.408 59.604 58.200 -0.006 0.000 1.062 42 S CB -0.233 62.963 63.200 -0.006 0.000 1.046 42 S HN 0.225 nan 8.310 nan 0.000 0.415 43 N N 1.621 120.316 118.700 -0.009 0.000 2.588 43 N HA -0.070 4.670 4.740 0.000 0.000 0.190 43 N C 1.518 177.021 175.510 -0.012 0.000 1.094 43 N CA 0.630 53.673 53.050 -0.012 0.000 0.921 43 N CB -0.537 37.942 38.487 -0.014 0.000 0.959 43 N HN 0.499 nan 8.380 nan 0.000 0.448 44 L N 0.553 121.770 121.223 -0.010 0.000 2.145 44 L HA 0.004 4.344 4.340 0.000 0.000 0.201 44 L C 2.335 179.200 176.870 -0.009 0.000 1.075 44 L CA 0.994 55.829 54.840 -0.010 0.000 0.773 44 L CB -0.123 41.931 42.059 -0.008 0.000 0.936 44 L HN -0.058 nan 8.230 nan 0.000 0.451 45 K N 0.094 120.490 120.400 -0.007 0.000 2.025 45 K HA -0.148 4.172 4.320 0.000 0.000 0.207 45 K C 1.979 178.574 176.600 -0.008 0.000 1.049 45 K CA 1.275 57.558 56.287 -0.007 0.000 0.933 45 K CB -0.201 32.295 32.500 -0.006 0.000 0.714 45 K HN 0.411 nan 8.250 nan 0.000 0.438 46 A N 1.764 124.579 122.820 -0.008 0.000 1.908 46 A HA -0.188 4.132 4.320 0.000 0.000 0.218 46 A C 2.103 179.681 177.584 -0.010 0.000 1.181 46 A CA 1.695 53.727 52.037 -0.009 0.000 0.627 46 A CB -0.735 18.259 19.000 -0.009 0.000 0.818 46 A HN 0.453 nan 8.150 nan 0.000 0.445 47 L N 0.009 121.225 121.223 -0.011 0.000 1.976 47 L HA -0.187 4.153 4.340 0.000 0.000 0.209 47 L C 2.342 179.205 176.870 -0.011 0.000 1.071 47 L CA 2.924 57.756 54.840 -0.012 0.000 0.746 47 L CB -0.783 41.268 42.059 -0.014 0.000 0.890 47 L HN 0.516 nan 8.230 nan 0.000 0.432 48 E N 0.625 120.819 120.200 -0.010 0.000 2.095 48 E HA -0.342 4.008 4.350 0.000 0.000 0.212 48 E C 1.838 178.433 176.600 -0.009 0.000 1.044 48 E CA 2.268 58.662 56.400 -0.009 0.000 0.857 48 E CB -0.536 29.159 29.700 -0.008 0.000 0.764 48 E HN 0.644 nan 8.360 nan 0.000 0.462 49 A N 0.784 123.599 122.820 -0.008 0.000 2.235 49 A HA -0.010 4.310 4.320 0.000 0.000 0.208 49 A C 2.115 179.693 177.584 -0.009 0.000 1.172 49 A CA 0.620 52.653 52.037 -0.008 0.000 0.786 49 A CB -0.399 18.597 19.000 -0.007 0.000 0.804 49 A HN 0.170 nan 8.150 nan 0.000 0.479 50 R N -0.427 120.067 120.500 -0.010 0.000 2.313 50 R HA 0.096 4.436 4.340 0.000 0.000 0.199 50 R C 0.789 177.082 176.300 -0.012 0.000 0.958 50 R CA 0.344 56.437 56.100 -0.011 0.000 1.047 50 R CB -0.046 30.246 30.300 -0.013 0.000 0.955 50 R HN 0.425 nan 8.270 nan 0.000 0.481 51 I N 0.528 121.091 120.570 -0.012 0.000 3.132 51 I HA -0.071 4.099 4.170 0.000 0.000 0.255 51 I C 2.175 178.285 176.117 -0.011 0.000 1.118 51 I CA 0.803 62.095 61.300 -0.012 0.000 1.463 51 I CB -0.613 37.380 38.000 -0.012 0.000 1.356 51 I HN 0.132 nan 8.210 nan 0.000 0.463 52 R N 1.705 122.200 120.500 -0.010 0.000 2.193 52 R HA 0.038 4.378 4.340 0.000 0.000 0.229 52 R C 1.491 177.786 176.300 -0.008 0.000 1.110 52 R CA 1.305 57.400 56.100 -0.008 0.000 0.988 52 R CB -0.584 29.712 30.300 -0.007 0.000 0.871 52 R HN 0.215 nan 8.270 nan 0.000 0.458 53 A N 0.645 123.459 122.820 -0.009 0.000 2.370 53 A HA 0.063 4.383 4.320 0.000 0.000 0.238 53 A C 1.503 179.081 177.584 -0.010 0.000 1.289 53 A CA -0.025 52.007 52.037 -0.009 0.000 0.885 53 A CB 0.162 19.157 19.000 -0.008 0.000 0.961 53 A HN 0.428 nan 8.150 nan 0.000 0.499 54 Q N -1.880 117.913 119.800 -0.012 0.000 2.485 54 Q HA 0.176 4.516 4.340 0.000 0.000 0.228 54 Q C 1.838 177.829 176.000 -0.016 0.000 0.763 54 Q CA 0.949 56.743 55.803 -0.014 0.000 0.959 54 Q CB -0.311 28.417 28.738 -0.016 0.000 1.314 54 Q HN 0.435 nan 8.270 nan 0.000 0.508 55 A N 2.663 125.475 122.820 -0.015 0.000 1.892 55 A HA -0.207 4.113 4.320 0.000 0.000 0.218 55 A C 1.958 179.534 177.584 -0.013 0.000 1.188 55 A CA 2.306 54.334 52.037 -0.015 0.000 0.631 55 A CB -0.507 18.486 19.000 -0.012 0.000 0.822 55 A HN 0.443 nan 8.150 nan 0.000 0.447 56 K N -1.326 119.068 120.400 -0.010 0.000 2.374 56 K HA 0.189 4.509 4.320 0.000 0.000 0.196 56 K C 1.741 178.336 176.600 -0.007 0.000 1.023 56 K CA 0.246 56.529 56.287 -0.007 0.000 1.103 56 K CB 0.092 32.588 32.500 -0.005 0.000 0.848 56 K HN 0.357 nan 8.250 nan 0.000 0.528 57 R N 0.730 121.224 120.500 -0.010 0.000 2.140 57 R HA 0.128 4.468 4.340 0.000 0.000 0.213 57 R C 1.934 178.227 176.300 -0.012 0.000 1.059 57 R CA 0.489 56.583 56.100 -0.010 0.000 1.000 57 R CB 0.085 30.379 30.300 -0.011 0.000 0.910 57 R HN 0.390 nan 8.270 nan 0.000 0.455 58 L N -0.218 120.995 121.223 -0.017 0.000 2.408 58 L HA 0.323 4.663 4.340 0.000 0.000 0.215 58 L C 1.261 178.119 176.870 -0.020 0.000 1.081 58 L CA 0.537 55.361 54.840 -0.025 0.000 0.840 58 L CB 0.099 42.133 42.059 -0.041 0.000 1.002 58 L HN 0.038 nan 8.230 nan 0.000 0.468 59 A N -0.271 122.541 122.820 -0.014 0.000 2.305 59 A HA -0.031 4.289 4.320 0.000 0.000 0.236 59 A C 1.326 178.914 177.584 0.007 0.000 1.392 59 A CA 0.729 52.765 52.037 -0.002 0.000 1.205 59 A CB -0.525 18.474 19.000 -0.003 0.000 0.881 59 A HN 0.569 nan 8.150 nan 0.000 0.558 60 E N -0.622 119.583 120.200 0.008 0.000 2.500 60 E HA 0.132 4.482 4.350 0.000 0.000 0.217 60 E C 1.635 178.245 176.600 0.017 0.000 0.848 60 E CA 0.234 56.639 56.400 0.008 0.000 1.217 60 E CB 0.215 29.916 29.700 0.001 0.000 1.217 60 E HN 0.521 nan 8.360 nan 0.000 0.573 61 R N 0.229 120.746 120.500 0.029 0.000 2.313 61 R HA 0.153 4.493 4.340 0.000 0.000 0.199 61 R C 1.570 177.957 176.300 0.145 0.000 0.958 61 R CA 0.494 56.629 56.100 0.058 0.000 1.047 61 R CB 0.304 30.631 30.300 0.045 0.000 0.955 61 R HN -0.140 nan 8.270 nan 0.000 0.481 62 K N -0.029 120.442 120.400 0.118 0.000 2.511 62 K HA 0.216 4.536 4.320 0.000 0.000 0.206 62 K C 1.395 178.025 176.600 0.050 0.000 1.333 62 K CA 0.578 56.962 56.287 0.161 0.000 0.957 62 K CB 0.607 33.213 32.500 0.177 0.000 1.172 62 K HN 0.067 nan 8.250 nan 0.000 0.547 63 A N 0.915 123.751 122.820 0.026 0.000 1.970 63 A HA 0.034 4.354 4.320 0.000 0.000 0.216 63 A C 1.253 178.831 177.584 -0.010 0.000 1.170 63 A CA 0.887 52.927 52.037 0.006 0.000 0.645 63 A CB -0.026 18.976 19.000 0.004 0.000 0.816 63 A HN 0.141 nan 8.150 nan 0.000 0.447 64 E N -0.184 120.006 120.200 -0.016 0.000 2.354 64 E HA 0.505 4.855 4.350 0.000 0.000 0.252 64 E C 0.405 176.963 176.600 -0.070 0.000 1.330 64 E CA 0.408 56.787 56.400 -0.035 0.000 1.658 64 E CB 0.248 29.930 29.700 -0.030 0.000 1.460 64 E HN 0.485 nan 8.360 nan 0.000 0.435 65 A N -0.077 122.698 122.820 -0.076 0.000 2.295 65 A HA 0.130 4.450 4.320 0.000 0.000 0.193 65 A C 1.511 179.038 177.584 -0.096 0.000 1.512 65 A CA -0.184 51.775 52.037 -0.130 0.000 1.103 65 A CB 0.456 19.366 19.000 -0.150 0.000 1.331 65 A HN 0.036 nan 8.150 nan 0.000 0.501 66 E N 0.485 120.651 120.200 -0.057 0.000 2.318 66 E HA 0.041 4.391 4.350 0.000 0.000 0.193 66 E C 1.695 178.277 176.600 -0.030 0.000 0.998 66 E CA 0.340 56.718 56.400 -0.037 0.000 0.859 66 E CB 0.055 29.742 29.700 -0.021 0.000 0.812 66 E HN 0.516 nan 8.360 nan 0.000 0.492 67 R N 0.138 120.618 120.500 -0.033 0.000 2.210 67 R HA 0.131 4.471 4.340 0.000 0.000 0.203 67 R C 2.228 178.512 176.300 -0.027 0.000 1.010 67 R CA 0.235 56.320 56.100 -0.024 0.000 1.008 67 R CB 0.136 30.424 30.300 -0.021 0.000 0.923 67 R HN 0.068 nan 8.270 nan 0.000 0.469 68 L N 0.681 121.873 121.223 -0.053 0.000 2.554 68 L HA 0.100 4.440 4.340 0.000 0.000 0.225 68 L C 2.058 178.900 176.870 -0.046 0.000 1.104 68 L CA 0.588 55.391 54.840 -0.063 0.000 0.866 68 L CB 0.128 42.101 42.059 -0.144 0.000 1.047 68 L HN -0.039 nan 8.230 nan 0.000 0.468 69 K N -0.244 120.130 120.400 -0.043 0.000 2.099 69 K HA -0.040 4.280 4.320 0.000 0.000 0.203 69 K C 1.072 177.673 176.600 0.001 0.000 1.047 69 K CA 0.613 56.887 56.287 -0.021 0.000 0.963 69 K CB 0.246 32.727 32.500 -0.031 0.000 0.759 69 K HN 0.172 nan 8.250 nan 0.000 0.451 70 E N 1.317 121.515 120.200 -0.002 0.000 2.428 70 E HA -0.077 4.273 4.350 0.000 0.000 0.199 70 E C 1.318 177.927 176.600 0.014 0.000 1.172 70 E CA 0.553 56.957 56.400 0.005 0.000 0.941 70 E CB -0.130 29.571 29.700 0.001 0.000 1.001 70 E HN 0.621 nan 8.360 nan 0.000 0.501 71 I N -5.295 115.288 120.570 0.022 0.000 3.888 71 I HA 0.017 4.187 4.170 0.000 0.000 0.268 71 I C 1.272 177.422 176.117 0.055 0.000 1.118 71 I CA -0.427 60.895 61.300 0.038 0.000 1.352 71 I CB -0.013 38.010 38.000 0.038 0.000 1.742 71 I HN -0.156 nan 8.210 nan 0.000 0.415 72 L N 1.995 123.256 121.223 0.063 0.000 2.549 72 L HA -0.032 4.308 4.340 0.000 0.000 0.229 72 L C 2.219 179.133 176.870 0.073 0.000 1.158 72 L CA 1.637 56.530 54.840 0.089 0.000 0.842 72 L CB -1.291 40.859 42.059 0.151 0.000 0.952 72 L HN 0.514 nan 8.230 nan 0.000 0.452 73 E N 0.669 120.902 120.200 0.054 0.000 2.004 73 E HA -0.136 4.214 4.350 0.000 0.000 0.193 73 E C 1.705 178.327 176.600 0.037 0.000 0.985 73 E CA 1.393 57.818 56.400 0.042 0.000 0.832 73 E CB 0.061 29.778 29.700 0.029 0.000 0.787 73 E HN 0.363 nan 8.360 nan 0.000 0.466 74 N N 0.507 119.227 118.700 0.034 0.000 2.009 74 N HA -0.142 4.598 4.740 0.000 0.000 0.195 74 N C 0.020 175.553 175.510 0.039 0.000 1.076 74 N CA 0.850 53.919 53.050 0.031 0.000 0.863 74 N CB -0.866 37.637 38.487 0.028 0.000 1.062 74 N HN 0.214 nan 8.380 nan 0.000 0.425 75 L N 2.407 123.661 121.223 0.052 0.000 2.878 75 L HA -0.098 4.242 4.340 0.000 0.000 0.285 75 L C 0.987 177.894 176.870 0.061 0.000 1.090 75 L CA 0.313 55.197 54.840 0.074 0.000 1.030 75 L CB -1.121 41.004 42.059 0.111 0.000 1.431 75 L HN 0.504 nan 8.230 nan 0.000 0.456 76 T N 2.581 117.163 114.554 0.048 0.000 3.332 76 T HA 0.243 4.593 4.350 0.000 0.000 0.367 76 T C 1.140 175.845 174.700 0.008 0.000 1.244 76 T CA 0.561 62.678 62.100 0.027 0.000 0.977 76 T CB 0.259 69.141 68.868 0.023 0.000 1.784 76 T HN 0.552 nan 8.240 nan 0.000 0.553 77 L N -1.339 119.882 121.223 -0.005 0.000 2.678 77 L HA 0.280 4.620 4.340 0.000 0.000 0.211 77 L C 0.237 177.100 176.870 -0.013 0.000 1.043 77 L CA -0.069 54.747 54.840 -0.040 0.000 0.881 77 L CB -0.235 41.794 42.059 -0.050 0.000 1.361 77 L HN 0.833 nan 8.230 nan 0.000 0.484 78 T N 3.315 117.874 114.554 0.008 0.000 2.851 78 T HA -0.114 4.237 4.350 0.000 0.000 0.470 78 T C -0.310 174.399 174.700 0.015 0.000 0.782 78 T CA 0.100 62.210 62.100 0.017 0.000 2.467 78 T CB -1.131 67.754 68.868 0.027 0.000 1.668 78 T HN 0.027 nan 8.240 nan 0.000 0.572 79 I N 3.533 124.114 120.570 0.019 0.000 2.395 79 I HA 0.275 4.445 4.170 0.000 0.000 0.289 79 I C -1.430 174.702 176.117 0.026 0.000 1.023 79 I CA -3.000 58.311 61.300 0.018 0.000 1.350 79 I CB 0.953 38.965 38.000 0.021 0.000 1.409 79 I HN 0.125 nan 8.210 nan 0.000 0.507 80 P HA 0.005 nan 4.420 nan 0.000 0.252 80 P C 0.269 177.590 177.300 0.035 0.000 1.265 80 P CA 0.064 63.180 63.100 0.028 0.000 0.775 80 P CB -0.043 31.671 31.700 0.023 0.000 1.128 81 V N 1.392 121.329 119.914 0.038 0.000 3.145 81 V HA -0.240 3.880 4.120 0.000 0.000 0.276 81 V C 1.341 177.477 176.094 0.070 0.000 1.055 81 V CA 0.815 63.145 62.300 0.050 0.000 1.199 81 V CB -1.344 30.512 31.823 0.054 0.000 0.758 81 V HN 0.303 nan 8.190 nan 0.000 0.418 82 R N 3.891 124.435 120.500 0.073 0.000 2.842 82 R HA 0.305 4.645 4.340 0.000 0.000 0.260 82 R C 0.425 176.846 176.300 0.202 0.000 1.495 82 R CA 0.666 56.822 56.100 0.093 0.000 1.024 82 R CB -0.258 30.074 30.300 0.054 0.000 1.147 82 R HN 0.852 nan 8.270 nan 0.000 0.553 83 A N 1.739 124.689 122.820 0.217 0.000 2.985 83 A HA 0.862 5.182 4.320 0.000 0.000 0.248 83 A C -0.292 177.475 177.584 0.305 0.000 1.195 83 A CA -0.343 51.891 52.037 0.327 0.000 0.798 83 A CB 1.549 20.606 19.000 0.095 0.000 1.376 83 A HN 0.524 nan 8.150 nan 0.000 0.574 84 G N -0.668 108.240 108.800 0.180 0.000 3.163 84 G HA2 0.503 4.463 3.960 0.000 0.000 0.266 84 G HA3 0.503 4.463 3.960 0.000 0.000 0.266 84 G C -0.310 174.619 174.900 0.048 0.000 3.692 84 G CA 0.633 45.820 45.100 0.145 0.000 0.490 84 G HN 0.964 nan 8.290 nan 0.000 0.318 85 E N -0.636 119.567 120.200 0.005 0.000 2.874 85 E HA -0.238 4.112 4.350 0.000 0.000 0.357 85 E C 1.696 178.263 176.600 -0.055 0.000 1.413 85 E CA 1.696 58.086 56.400 -0.016 0.000 1.198 85 E CB -1.731 27.970 29.700 0.003 0.000 1.717 85 E HN 0.904 nan 8.360 nan 0.000 0.543 86 T N 1.938 116.455 114.554 -0.060 0.000 3.942 86 T HA -0.051 4.299 4.350 0.000 0.000 0.461 86 T C 0.844 175.460 174.700 -0.139 0.000 1.055 86 T CA 0.805 62.859 62.100 -0.078 0.000 1.139 86 T CB -0.147 68.686 68.868 -0.059 0.000 1.311 86 T HN 0.306 nan 8.240 nan 0.000 0.479 87 K N 1.730 122.045 120.400 -0.142 0.000 2.320 87 K HA 0.066 4.386 4.320 0.000 0.000 0.273 87 K C 0.172 176.563 176.600 -0.348 0.000 1.146 87 K CA 0.120 56.303 56.287 -0.173 0.000 1.144 87 K CB -1.636 30.793 32.500 -0.119 0.000 0.878 87 K HN 0.413 nan 8.250 nan 0.000 0.458 88 I N 4.270 124.648 120.570 -0.319 0.000 3.515 88 I HA -0.314 3.856 4.170 0.000 0.000 0.276 88 I C 0.931 176.729 176.117 -0.532 0.000 1.311 88 I CA 0.727 61.755 61.300 -0.455 0.000 1.319 88 I CB 0.163 38.064 38.000 -0.165 0.000 1.346 88 I HN 0.689 nan 8.210 nan 0.000 0.617 89 Y N 1.247 121.551 120.300 0.006 0.000 2.331 89 Y HA 0.216 4.766 4.550 0.000 0.000 0.282 89 Y C 1.666 177.565 175.900 -0.002 0.000 1.140 89 Y CA 0.135 58.237 58.100 0.002 0.000 1.198 89 Y CB -0.593 37.868 38.460 0.002 0.000 1.159 89 Y HN 0.503 nan 8.280 nan 0.000 0.512 90 G N 1.391 110.295 108.800 0.172 0.000 2.857 90 G HA2 0.342 4.302 3.960 0.000 0.000 0.326 90 G HA3 0.342 4.302 3.960 0.000 0.000 0.326 90 G C -0.310 174.613 174.900 0.039 0.000 0.950 90 G CA -0.390 44.761 45.100 0.085 0.000 1.400 90 G HN 0.294 nan 8.290 nan 0.000 0.473 91 S N 0.381 116.090 115.700 0.014 0.000 2.574 91 S HA -0.164 4.306 4.470 0.000 0.000 0.302 91 S C 0.711 175.299 174.600 -0.021 0.000 1.270 91 S CA -0.216 57.975 58.200 -0.015 0.000 1.040 91 S CB 1.326 64.510 63.200 -0.026 0.000 0.767 91 S HN 0.973 nan 8.310 nan 0.000 0.494 92 V N 4.437 124.325 119.914 -0.044 0.000 2.055 92 V HA 0.270 4.390 4.120 0.000 0.000 0.248 92 V C 0.883 176.940 176.094 -0.063 0.000 1.476 92 V CA 0.153 62.423 62.300 -0.050 0.000 1.417 92 V CB -1.377 30.407 31.823 -0.066 0.000 1.465 92 V HN 1.154 nan 8.190 nan 0.000 0.502 93 T N 2.591 117.117 114.554 -0.046 0.000 2.918 93 T HA 0.428 4.778 4.350 0.000 0.000 0.302 93 T C 1.425 176.094 174.700 -0.052 0.000 1.045 93 T CA -0.008 62.062 62.100 -0.049 0.000 1.114 93 T CB 1.662 70.510 68.868 -0.034 0.000 0.965 93 T HN 0.766 nan 8.240 nan 0.000 0.540 94 A N 1.430 124.213 122.820 -0.062 0.000 2.225 94 A HA -0.030 4.290 4.320 0.000 0.000 0.215 94 A C 2.102 179.657 177.584 -0.048 0.000 1.164 94 A CA 0.829 52.826 52.037 -0.068 0.000 0.710 94 A CB -0.735 18.215 19.000 -0.084 0.000 0.780 94 A HN 0.903 nan 8.150 nan 0.000 0.473 95 K N -0.161 120.218 120.400 -0.036 0.000 2.574 95 K HA -0.087 4.233 4.320 0.000 0.000 0.193 95 K C 0.205 176.792 176.600 -0.022 0.000 1.035 95 K CA 1.177 57.450 56.287 -0.024 0.000 0.982 95 K CB 0.036 32.525 32.500 -0.018 0.000 0.795 95 K HN 0.612 nan 8.250 nan 0.000 0.491 96 D N -0.311 120.072 120.400 -0.029 0.000 2.602 96 D HA 0.054 4.694 4.640 0.000 0.000 0.284 96 D C 1.888 178.167 176.300 -0.035 0.000 1.065 96 D CA 0.126 54.111 54.000 -0.024 0.000 0.923 96 D CB -0.135 40.654 40.800 -0.019 0.000 1.373 96 D HN 0.046 nan 8.370 nan 0.000 0.492 97 I N 2.282 122.822 120.570 -0.050 0.000 2.113 97 I HA -0.203 3.967 4.170 0.000 0.000 0.238 97 I C 2.631 178.704 176.117 -0.073 0.000 1.070 97 I CA 1.553 62.813 61.300 -0.066 0.000 1.332 97 I CB -0.330 37.616 38.000 -0.090 0.000 1.044 97 I HN -0.077 nan 8.210 nan 0.000 0.402 98 A N -0.117 122.661 122.820 -0.070 0.000 2.014 98 A HA -0.198 4.122 4.320 0.000 0.000 0.218 98 A C 2.276 179.839 177.584 -0.035 0.000 1.163 98 A CA 1.396 53.399 52.037 -0.055 0.000 0.652 98 A CB -0.576 18.398 19.000 -0.044 0.000 0.808 98 A HN 0.494 nan 8.150 nan 0.000 0.449 99 E N -0.486 119.696 120.200 -0.031 0.000 2.347 99 E HA 0.055 4.405 4.350 0.000 0.000 0.196 99 E C 1.161 177.748 176.600 -0.022 0.000 1.008 99 E CA 0.633 57.022 56.400 -0.018 0.000 0.852 99 E CB -0.057 29.634 29.700 -0.014 0.000 0.783 99 E HN 0.525 nan 8.360 nan 0.000 0.505 100 A N 0.258 123.054 122.820 -0.040 0.000 2.630 100 A HA 0.249 4.569 4.320 0.000 0.000 0.290 100 A C 0.758 178.274 177.584 -0.114 0.000 1.267 100 A CA -0.235 51.770 52.037 -0.053 0.000 0.950 100 A CB 0.296 19.269 19.000 -0.044 0.000 1.144 100 A HN 0.279 nan 8.150 nan 0.000 0.527 101 L N -2.617 118.545 121.223 -0.102 0.000 2.511 101 L HA 0.292 4.632 4.340 0.000 0.000 0.173 101 L C 2.077 178.917 176.870 -0.050 0.000 1.160 101 L CA 1.776 56.527 54.840 -0.148 0.000 0.964 101 L CB -0.528 41.470 42.059 -0.101 0.000 1.892 101 L HN 0.152 nan 8.230 nan 0.000 0.497 102 S N 0.414 116.109 115.700 -0.009 0.000 2.338 102 S HA -0.059 4.411 4.470 0.000 0.000 0.218 102 S C 1.255 175.873 174.600 0.030 0.000 1.032 102 S CA 0.860 59.075 58.200 0.025 0.000 0.999 102 S CB -0.203 63.011 63.200 0.023 0.000 0.905 102 S HN 0.391 nan 8.310 nan 0.000 0.439 103 R N 1.337 121.847 120.500 0.016 0.000 4.792 103 R HA 0.237 4.577 4.340 0.000 0.000 0.205 103 R C 0.798 177.116 176.300 0.030 0.000 1.875 103 R CA 0.049 56.163 56.100 0.023 0.000 1.588 103 R CB -0.036 30.272 30.300 0.013 0.000 1.401 103 R HN 0.568 nan 8.270 nan 0.000 0.834 104 Q N -1.217 118.618 119.800 0.059 0.000 2.200 104 Q HA 0.016 4.356 4.340 0.000 0.000 0.162 104 Q C 0.549 176.720 176.000 0.285 0.000 0.680 104 Q CA -0.134 55.736 55.803 0.112 0.000 0.892 104 Q CB 0.611 29.357 28.738 0.013 0.000 1.178 104 Q HN 0.628 nan 8.270 nan 0.000 0.347 105 H N -0.865 118.215 119.070 0.017 0.000 2.893 105 H HA 0.300 4.856 4.556 0.000 0.000 0.270 105 H C 0.237 175.576 175.328 0.018 0.000 1.095 105 H CA 0.139 56.197 56.048 0.018 0.000 1.186 105 H CB 1.546 31.321 29.762 0.021 0.000 1.562 105 H HN 0.508 nan 8.280 nan 0.000 0.536 106 G N 1.952 110.831 108.800 0.132 0.000 2.295 106 G HA2 -0.261 3.699 3.960 0.000 0.000 0.287 106 G HA3 -0.261 3.699 3.960 0.000 0.000 0.287 106 G C -0.215 174.732 174.900 0.079 0.000 1.055 106 G CA 0.472 45.620 45.100 0.079 0.000 0.922 106 G HN 0.202 nan 8.290 nan 0.000 0.503 107 V N -0.347 119.620 119.914 0.089 0.000 2.769 107 V HA 0.606 4.726 4.120 0.000 0.000 0.312 107 V C 0.912 177.047 176.094 0.069 0.000 1.061 107 V CA -0.561 61.787 62.300 0.080 0.000 0.931 107 V CB 1.952 33.837 31.823 0.103 0.000 1.010 107 V HN 0.337 nan 8.190 nan 0.000 0.433 108 T N 5.544 120.137 114.554 0.065 0.000 2.867 108 T HA 0.359 4.709 4.350 0.000 0.000 0.297 108 T C -0.188 174.591 174.700 0.131 0.000 0.989 108 T CA 0.531 62.673 62.100 0.071 0.000 1.159 108 T CB -0.424 68.469 68.868 0.042 0.000 0.928 108 T HN 0.566 nan 8.240 nan 0.000 0.538 109 I N 0.165 120.805 120.570 0.118 0.000 2.530 109 I HA 0.578 4.748 4.170 0.000 0.000 0.297 109 I C -0.287 175.908 176.117 0.131 0.000 1.011 109 I CA -0.685 60.696 61.300 0.134 0.000 1.107 109 I CB 1.921 39.947 38.000 0.043 0.000 1.285 109 I HN 0.307 nan 8.210 nan 0.000 0.436 110 D N 6.584 127.075 120.400 0.151 0.000 2.634 110 D HA 0.268 4.908 4.640 0.000 0.000 0.318 110 D C -2.253 174.059 176.300 0.020 0.000 1.226 110 D CA -1.593 52.481 54.000 0.123 0.000 0.899 110 D CB 1.064 42.026 40.800 0.269 0.000 1.025 110 D HN 0.422 nan 8.370 nan 0.000 0.501 111 P HA -0.079 nan 4.420 nan 0.000 0.191 111 P C 0.052 177.335 177.300 -0.028 0.000 1.337 111 P CA 0.612 63.690 63.100 -0.037 0.000 0.945 111 P CB 0.109 31.794 31.700 -0.024 0.000 1.664 112 K N -0.134 120.248 120.400 -0.030 0.000 3.080 112 K HA 0.076 4.396 4.320 0.000 0.000 0.258 112 K C 0.710 177.304 176.600 -0.011 0.000 2.628 112 K CA -0.546 55.732 56.287 -0.016 0.000 1.553 112 K CB -0.072 32.431 32.500 0.005 0.000 2.878 112 K HN -0.056 nan 8.250 nan 0.000 0.454 113 R N 2.863 123.381 120.500 0.030 0.000 4.739 113 R HA 0.131 4.471 4.340 0.000 0.000 0.203 113 R C 0.820 177.140 176.300 0.034 0.000 2.125 113 R CA 0.472 56.616 56.100 0.073 0.000 1.743 113 R CB -0.537 29.854 30.300 0.152 0.000 1.271 113 R HN 0.351 nan 8.270 nan 0.000 0.746 114 L N -1.087 120.083 121.223 -0.090 0.000 2.672 114 L HA 0.272 4.612 4.340 0.000 0.000 0.236 114 L C 0.950 177.732 176.870 -0.146 0.000 1.092 114 L CA 0.313 55.008 54.840 -0.242 0.000 0.887 114 L CB 0.128 42.014 42.059 -0.289 0.000 1.168 114 L HN 0.271 nan 8.230 nan 0.000 0.502 115 A N 0.424 123.199 122.820 -0.075 0.000 3.462 115 A HA -0.176 4.144 4.320 0.000 0.000 0.231 115 A C -0.079 177.466 177.584 -0.065 0.000 1.281 115 A CA 0.102 52.108 52.037 -0.051 0.000 1.268 115 A CB -1.964 17.012 19.000 -0.041 0.000 1.111 115 A HN 0.208 nan 8.150 nan 0.000 0.881 116 L N 1.524 122.699 121.223 -0.080 0.000 2.315 116 L HA 0.568 4.908 4.340 0.000 0.000 0.283 116 L C 1.264 178.094 176.870 -0.068 0.000 1.089 116 L CA 0.972 55.759 54.840 -0.088 0.000 0.833 116 L CB 0.581 42.580 42.059 -0.099 0.000 1.170 116 L HN 0.476 nan 8.230 nan 0.000 0.442 117 E N 3.454 123.613 120.200 -0.068 0.000 2.162 117 E HA 0.163 4.513 4.350 0.000 0.000 0.193 117 E C -0.080 176.487 176.600 -0.055 0.000 0.953 117 E CA 0.035 56.404 56.400 -0.052 0.000 0.849 117 E CB 0.415 30.088 29.700 -0.044 0.000 0.810 117 E HN 0.433 nan 8.360 nan 0.000 0.470 118 K N 0.566 120.922 120.400 -0.073 0.000 2.551 118 K HA 0.207 4.527 4.320 0.000 0.000 0.269 118 K C -2.415 174.126 176.600 -0.098 0.000 0.949 118 K CA -2.005 54.240 56.287 -0.071 0.000 0.849 118 K CB 2.357 34.822 32.500 -0.058 0.000 1.411 118 K HN -0.191 nan 8.250 nan 0.000 0.432 119 P HA -0.111 nan 4.420 nan 0.000 0.240 119 P C 0.656 177.884 177.300 -0.120 0.000 1.186 119 P CA 0.954 63.998 63.100 -0.093 0.000 0.755 119 P CB -0.021 31.644 31.700 -0.060 0.000 0.870 120 I N -1.738 118.746 120.570 -0.145 0.000 4.875 120 I HA -0.460 3.710 4.170 0.000 0.000 0.039 120 I C 0.872 176.938 176.117 -0.085 0.000 0.634 120 I CA 2.149 63.351 61.300 -0.164 0.000 0.354 120 I CB -1.842 35.986 38.000 -0.287 0.000 0.404 120 I HN 0.150 nan 8.210 nan 0.000 0.151 121 K N 1.098 121.457 120.400 -0.069 0.000 3.203 121 K HA -0.170 4.150 4.320 0.000 0.000 0.270 121 K C -0.580 175.991 176.600 -0.047 0.000 1.132 121 K CA 1.378 57.636 56.287 -0.049 0.000 0.794 121 K CB -0.376 32.097 32.500 -0.046 0.000 1.270 121 K HN 0.485 nan 8.250 nan 0.000 0.491 122 E N 0.378 120.570 120.200 -0.013 0.000 2.472 122 E HA 0.183 4.533 4.350 0.000 0.000 0.290 122 E C -1.624 175.031 176.600 0.091 0.000 1.059 122 E CA -0.643 55.760 56.400 0.005 0.000 0.861 122 E CB 0.974 30.682 29.700 0.014 0.000 1.213 122 E HN 0.212 nan 8.360 nan 0.000 0.425 123 L N 2.533 123.782 121.223 0.044 0.000 2.331 123 L HA 0.693 5.033 4.340 0.000 0.000 0.278 123 L C 0.873 177.749 176.870 0.010 0.000 1.106 123 L CA 1.142 56.014 54.840 0.054 0.000 0.824 123 L CB 0.876 42.942 42.059 0.010 0.000 1.142 123 L HN 0.730 nan 8.230 nan 0.000 0.443 124 G N 3.222 111.973 108.800 -0.081 0.000 2.474 124 G HA2 0.290 4.250 3.960 0.000 0.000 0.234 124 G HA3 0.290 4.250 3.960 0.000 0.000 0.234 124 G C -1.662 172.882 174.900 -0.593 0.000 1.204 124 G CA -0.503 44.419 45.100 -0.297 0.000 0.939 124 G HN 0.305 nan 8.290 nan 0.000 0.491 125 E N -0.155 119.533 120.200 -0.852 0.000 2.272 125 E HA 0.634 4.984 4.350 0.000 0.000 0.269 125 E C -1.677 174.378 176.600 -0.908 0.000 0.877 125 E CA -0.330 55.625 56.400 -0.742 0.000 0.755 125 E CB 2.202 31.712 29.700 -0.317 0.000 1.192 125 E HN 0.482 nan 8.360 nan 0.000 0.422 126 Y N -0.886 119.403 120.300 -0.018 0.000 2.638 126 Y HA 0.607 5.157 4.550 0.000 0.000 0.339 126 Y C 0.043 175.931 175.900 -0.019 0.000 1.084 126 Y CA -1.138 56.950 58.100 -0.019 0.000 1.068 126 Y CB 1.669 40.114 38.460 -0.025 0.000 1.294 126 Y HN 0.091 nan 8.280 nan 0.000 0.480 127 V N 2.713 122.718 119.914 0.151 0.000 2.666 127 V HA 0.224 4.344 4.120 0.000 0.000 0.269 127 V C -0.738 175.387 176.094 0.052 0.000 0.926 127 V CA -0.314 62.031 62.300 0.075 0.000 1.035 127 V CB -0.058 31.791 31.823 0.043 0.000 1.099 127 V HN 0.520 nan 8.190 nan 0.000 0.519 128 L N 1.140 122.385 121.223 0.037 0.000 2.479 128 L HA 0.682 5.022 4.340 0.000 0.000 0.249 128 L C 0.797 177.664 176.870 -0.005 0.000 1.178 128 L CA 0.752 55.593 54.840 0.001 0.000 0.811 128 L CB 1.013 43.049 42.059 -0.038 0.000 1.187 128 L HN 0.484 nan 8.230 nan 0.000 0.480 129 T N -1.605 112.944 114.554 -0.008 0.000 2.916 129 T HA 0.435 4.785 4.350 0.000 0.000 0.292 129 T C -1.279 173.441 174.700 0.033 0.000 1.064 129 T CA -0.405 61.707 62.100 0.020 0.000 1.011 129 T CB 0.537 69.425 68.868 0.034 0.000 1.152 129 T HN 0.211 nan 8.240 nan 0.000 0.510 130 Y N 3.231 123.514 120.300 -0.029 0.000 2.404 130 Y HA 0.424 4.974 4.550 0.000 0.000 0.344 130 Y C 0.791 176.661 175.900 -0.050 0.000 0.995 130 Y CA -0.529 57.549 58.100 -0.036 0.000 1.201 130 Y CB 0.398 38.834 38.460 -0.040 0.000 1.151 130 Y HN 0.506 nan 8.280 nan 0.000 0.517 131 K N 6.706 127.246 120.400 0.233 0.000 2.098 131 K HA 0.389 4.709 4.320 0.000 0.000 0.257 131 K C -2.137 174.525 176.600 0.103 0.000 0.999 131 K CA -1.503 54.855 56.287 0.119 0.000 0.924 131 K CB 0.648 33.203 32.500 0.092 0.000 1.028 131 K HN 0.387 nan 8.250 nan 0.000 0.466 132 P HA 0.161 nan 4.420 nan 0.000 0.320 132 P C -0.551 176.771 177.300 0.036 0.000 1.341 132 P CA -0.319 62.860 63.100 0.132 0.000 0.837 132 P CB -0.078 31.761 31.700 0.232 0.000 2.074 133 H N -1.645 117.435 119.070 0.016 0.000 1.452 133 H HA -0.203 4.354 4.556 0.000 0.000 0.090 133 H C -1.717 173.617 175.328 0.011 0.000 1.173 133 H CA -0.137 55.917 56.048 0.010 0.000 1.901 133 H CB -3.074 26.689 29.762 0.003 0.000 2.257 133 H HN 0.140 nan 8.280 nan 0.000 0.961 134 P HA 0.033 nan 4.420 nan 0.000 0.261 134 P C -0.738 176.448 177.300 -0.189 0.000 1.173 134 P CA 1.068 64.096 63.100 -0.120 0.000 0.760 134 P CB 0.428 32.078 31.700 -0.083 0.000 0.783 135 E N 1.029 121.178 120.200 -0.084 0.000 2.238 135 E HA 0.386 4.736 4.350 0.000 0.000 0.267 135 E C -1.074 175.522 176.600 -0.007 0.000 0.887 135 E CA -1.140 55.231 56.400 -0.049 0.000 0.769 135 E CB 2.577 32.274 29.700 -0.005 0.000 1.187 135 E HN 0.122 nan 8.360 nan 0.000 0.416 136 V N 4.175 124.105 119.914 0.026 0.000 2.304 136 V HA 0.301 4.421 4.120 0.000 0.000 0.269 136 V C -2.428 173.730 176.094 0.106 0.000 1.036 136 V CA -2.205 60.129 62.300 0.057 0.000 0.840 136 V CB 0.887 32.739 31.823 0.048 0.000 1.036 136 V HN 0.484 nan 8.190 nan 0.000 0.466 137 P HA 0.281 nan 4.420 nan 0.000 0.274 137 P C 0.039 177.366 177.300 0.045 0.000 1.470 137 P CA -0.130 63.000 63.100 0.050 0.000 1.001 137 P CB 0.452 32.172 31.700 0.033 0.000 1.332 138 I N 2.991 123.588 120.570 0.043 0.000 2.598 138 I HA -0.005 4.165 4.170 0.000 0.000 0.284 138 I C 1.330 177.460 176.117 0.023 0.000 1.140 138 I CA 0.274 61.593 61.300 0.031 0.000 1.420 138 I CB 0.429 38.431 38.000 0.004 0.000 1.387 138 I HN 0.253 nan 8.210 nan 0.000 0.553 139 Q N 7.182 126.998 119.800 0.027 0.000 2.337 139 Q HA 0.197 4.537 4.340 0.000 0.000 0.255 139 Q C -1.336 174.683 176.000 0.031 0.000 0.997 139 Q CA -0.711 55.110 55.803 0.030 0.000 0.925 139 Q CB 1.202 29.952 28.738 0.020 0.000 1.212 139 Q HN 0.442 nan 8.270 nan 0.000 0.436 140 L N 4.802 126.059 121.223 0.056 0.000 2.295 140 L HA 0.467 4.807 4.340 0.000 0.000 0.285 140 L C -0.982 175.937 176.870 0.082 0.000 1.035 140 L CA -0.032 54.847 54.840 0.066 0.000 0.806 140 L CB 1.305 43.410 42.059 0.077 0.000 1.214 140 L HN 0.457 nan 8.230 nan 0.000 0.426 141 K N 4.013 124.441 120.400 0.045 0.000 2.203 141 K HA 0.733 5.053 4.320 0.000 0.000 0.251 141 K C -1.284 175.344 176.600 0.045 0.000 0.944 141 K CA -0.941 55.358 56.287 0.021 0.000 0.829 141 K CB 2.308 34.808 32.500 -0.000 0.000 1.125 141 K HN 0.447 nan 8.250 nan 0.000 0.430 142 V N 0.539 120.475 119.914 0.036 0.000 2.581 142 V HA 0.469 4.589 4.120 0.000 0.000 0.303 142 V C -0.088 176.022 176.094 0.027 0.000 1.041 142 V CA -0.716 61.618 62.300 0.056 0.000 0.907 142 V CB 1.597 33.481 31.823 0.101 0.000 0.994 142 V HN 0.815 nan 8.190 nan 0.000 0.442 143 S N 1.921 117.641 115.700 0.033 0.000 2.851 143 S HA 0.915 5.385 4.470 0.000 0.000 0.317 143 S C -1.250 173.372 174.600 0.037 0.000 1.144 143 S CA -0.466 57.750 58.200 0.027 0.000 0.862 143 S CB 2.103 65.318 63.200 0.024 0.000 1.259 143 S HN 0.553 nan 8.310 nan 0.000 0.564 144 V N 1.317 121.253 119.914 0.036 0.000 2.888 144 V HA 0.689 4.809 4.120 0.000 0.000 0.309 144 V C -0.629 175.488 176.094 0.038 0.000 1.114 144 V CA -0.402 61.926 62.300 0.047 0.000 0.940 144 V CB 1.243 33.097 31.823 0.051 0.000 1.021 144 V HN 1.054 nan 8.190 nan 0.000 0.426 145 V N 1.360 121.298 119.914 0.040 0.000 3.729 145 V HA 0.205 4.325 4.120 0.000 0.000 0.531 145 V C 0.099 176.205 176.094 0.021 0.000 0.682 145 V CA 0.543 62.859 62.300 0.026 0.000 2.092 145 V CB -1.173 30.662 31.823 0.021 0.000 2.495 145 V HN 2.458 nan 8.190 nan 0.000 0.517 146 A N 0.000 122.829 122.820 0.015 0.000 2.254 146 A HA 0.000 4.320 4.320 0.000 0.000 0.244 146 A CA 0.000 nan 52.037 nan 0.000 0.836 146 A CB 0.000 19.000 19.000 0.000 0.000 0.831 146 A HN 0.000 nan 8.150 nan 0.000 0.486