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 3pyo_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 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.616 32.600 0.026 0.000 1.302 2 K N 1.676 122.088 120.400 0.021 0.000 2.339 2 K HA 0.616 4.936 4.320 -0.000 0.000 0.286 2 K C -0.457 176.151 176.600 0.013 0.000 1.050 2 K CA -0.623 55.675 56.287 0.018 0.000 0.956 2 K CB 0.763 33.271 32.500 0.013 0.000 0.990 2 K HN 0.508 nan 8.250 nan 0.000 0.475 3 V N -0.104 119.818 119.914 0.015 0.000 3.141 3 V HA 0.634 4.754 4.120 -0.000 0.000 0.312 3 V C -0.982 175.115 176.094 0.004 0.000 1.157 3 V CA -1.278 61.025 62.300 0.004 0.000 1.041 3 V CB 1.671 33.493 31.823 -0.001 0.000 1.071 3 V HN 0.801 nan 8.190 nan 0.000 0.441 4 I N 3.104 123.670 120.570 -0.005 0.000 2.495 4 I HA 0.503 4.673 4.170 -0.000 0.000 0.277 4 I C -0.408 175.702 176.117 -0.012 0.000 1.045 4 I CA -0.887 60.410 61.300 -0.005 0.000 1.135 4 I CB 1.009 39.005 38.000 -0.006 0.000 1.241 4 I HN 0.797 nan 8.210 nan 0.000 0.469 5 L N 6.185 127.404 121.223 -0.007 0.000 2.360 5 L HA 0.427 4.767 4.340 -0.000 0.000 0.276 5 L C -0.001 176.861 176.870 -0.013 0.000 1.121 5 L CA -0.515 54.317 54.840 -0.013 0.000 0.845 5 L CB 0.362 42.421 42.059 0.001 0.000 1.143 5 L HN 0.676 nan 8.230 nan 0.000 0.452 6 L N 0.860 122.069 121.223 -0.023 0.000 2.956 6 L HA 0.719 5.059 4.340 -0.000 0.000 0.232 6 L C -0.312 176.545 176.870 -0.022 0.000 1.291 6 L CA -0.209 54.619 54.840 -0.021 0.000 1.122 6 L CB -0.111 41.933 42.059 -0.025 0.000 1.461 6 L HN 0.824 nan 8.230 nan 0.000 0.470 7 E N 1.012 121.204 120.200 -0.014 0.000 2.745 7 E HA 0.308 4.658 4.350 -0.000 0.000 0.306 7 E C -3.053 173.548 176.600 0.001 0.000 1.090 7 E CA -0.995 55.398 56.400 -0.011 0.000 0.893 7 E CB 1.770 31.456 29.700 -0.023 0.000 1.205 7 E HN 0.005 nan 8.360 nan 0.000 0.438 8 P HA 0.120 nan 4.420 nan 0.000 0.263 8 P C -0.546 176.769 177.300 0.024 0.000 1.247 8 P CA 0.365 63.473 63.100 0.013 0.000 0.876 8 P CB -0.008 31.698 31.700 0.010 0.000 0.928 9 L N 3.329 124.573 121.223 0.035 0.000 2.322 9 L HA 0.236 4.576 4.340 -0.000 0.000 0.279 9 L C 1.780 178.685 176.870 0.058 0.000 1.036 9 L CA -0.923 53.952 54.840 0.058 0.000 0.807 9 L CB 1.350 43.457 42.059 0.080 0.000 1.226 9 L HN 0.215 nan 8.230 nan 0.000 0.433 10 E N 1.745 121.985 120.200 0.066 0.000 1.992 10 E HA -0.241 4.109 4.350 -0.000 0.000 0.202 10 E C 1.279 177.905 176.600 0.043 0.000 1.007 10 E CA 1.569 57.998 56.400 0.049 0.000 0.857 10 E CB -0.293 29.436 29.700 0.048 0.000 0.796 10 E HN 0.688 nan 8.360 nan 0.000 0.486 11 N N 0.589 119.317 118.700 0.046 0.000 2.223 11 N HA -0.123 4.617 4.740 -0.000 0.000 0.185 11 N C 1.638 177.173 175.510 0.042 0.000 1.016 11 N CA 0.701 53.769 53.050 0.030 0.000 0.863 11 N CB -0.045 38.447 38.487 0.008 0.000 0.983 11 N HN -0.006 nan 8.380 nan 0.000 0.429 12 L N -1.089 120.176 121.223 0.071 0.000 1.947 12 L HA 0.292 4.632 4.340 -0.000 0.000 0.211 12 L C 1.514 178.414 176.870 0.050 0.000 1.098 12 L CA 1.823 56.709 54.840 0.076 0.000 0.767 12 L CB -1.833 40.292 42.059 0.109 0.000 0.891 12 L HN 0.361 nan 8.230 nan 0.000 0.436 13 G N -1.871 106.956 108.800 0.046 0.000 2.315 13 G HA2 0.219 4.179 3.960 -0.000 0.000 0.294 13 G HA3 0.219 4.179 3.960 -0.000 0.000 0.294 13 G C -1.701 173.215 174.900 0.026 0.000 1.300 13 G CA -0.663 44.455 45.100 0.031 0.000 0.843 13 G HN 0.114 nan 8.290 nan 0.000 0.527 14 D N -0.502 119.909 120.400 0.018 0.000 2.371 14 D HA 0.420 5.060 4.640 -0.000 0.000 0.242 14 D C 1.262 177.568 176.300 0.011 0.000 1.218 14 D CA -0.192 53.816 54.000 0.013 0.000 0.945 14 D CB 1.088 41.894 40.800 0.009 0.000 1.137 14 D HN 0.281 nan 8.370 nan 0.000 0.464 15 V N 0.227 120.145 119.914 0.006 0.000 3.209 15 V HA 0.250 4.370 4.120 -0.000 0.000 0.305 15 V C 1.863 177.958 176.094 0.002 0.000 1.127 15 V CA 1.147 63.448 62.300 0.002 0.000 1.235 15 V CB 0.446 32.267 31.823 -0.002 0.000 0.987 15 V HN 0.909 nan 8.190 nan 0.000 0.499 16 G N 1.798 110.598 108.800 0.000 0.000 2.220 16 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.269 16 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.269 16 G C 0.266 175.168 174.900 0.004 0.000 0.977 16 G CA 0.635 45.736 45.100 0.001 0.000 0.634 16 G HN 0.746 nan 8.290 nan 0.000 0.539 17 Q N -0.317 119.487 119.800 0.007 0.000 2.373 17 Q HA 0.505 4.845 4.340 -0.000 0.000 0.255 17 Q C -0.102 175.905 176.000 0.011 0.000 0.980 17 Q CA -0.168 55.641 55.803 0.010 0.000 0.882 17 Q CB 1.882 30.629 28.738 0.014 0.000 1.249 17 Q HN 0.183 nan 8.270 nan 0.000 0.438 18 V N 2.875 122.797 119.914 0.012 0.000 2.357 18 V HA 0.415 4.535 4.120 -0.000 0.000 0.284 18 V C -0.615 175.490 176.094 0.019 0.000 1.018 18 V CA -0.509 61.800 62.300 0.014 0.000 0.841 18 V CB 1.507 33.336 31.823 0.010 0.000 0.991 18 V HN 0.500 nan 8.190 nan 0.000 0.437 19 V N 4.241 124.171 119.914 0.026 0.000 2.760 19 V HA 0.598 4.718 4.120 -0.000 0.000 0.309 19 V C -1.195 174.923 176.094 0.041 0.000 1.077 19 V CA -0.542 61.779 62.300 0.034 0.000 0.910 19 V CB 2.558 34.407 31.823 0.043 0.000 1.008 19 V HN 0.897 nan 8.190 nan 0.000 0.424 20 D N 4.758 125.181 120.400 0.039 0.000 2.277 20 D HA 0.540 5.180 4.640 -0.000 0.000 0.249 20 D C -0.044 176.292 176.300 0.060 0.000 1.134 20 D CA 0.382 54.407 54.000 0.043 0.000 0.863 20 D CB 1.709 42.528 40.800 0.031 0.000 1.143 20 D HN 0.721 nan 8.370 nan 0.000 0.458 21 V N -0.878 119.086 119.914 0.083 0.000 3.126 21 V HA 0.544 4.664 4.120 -0.000 0.000 0.314 21 V C -0.146 176.017 176.094 0.113 0.000 1.138 21 V CA -1.261 61.112 62.300 0.122 0.000 1.034 21 V CB 1.623 33.592 31.823 0.242 0.000 1.075 21 V HN 0.257 nan 8.190 nan 0.000 0.442 22 K N 2.134 122.605 120.400 0.118 0.000 2.484 22 K HA 0.175 4.495 4.320 -0.000 0.000 0.280 22 K C -1.825 174.851 176.600 0.126 0.000 1.013 22 K CA -0.662 55.683 56.287 0.098 0.000 1.029 22 K CB 0.703 33.246 32.500 0.072 0.000 0.902 22 K HN 0.528 nan 8.250 nan 0.000 0.481 23 P HA -0.238 nan 4.420 nan 0.000 0.214 23 P C 1.343 178.692 177.300 0.081 0.000 1.169 23 P CA 1.554 64.694 63.100 0.066 0.000 0.908 23 P CB 0.024 31.751 31.700 0.045 0.000 0.791 24 G N -1.574 107.279 108.800 0.088 0.000 2.469 24 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.219 24 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.219 24 G C 1.620 176.608 174.900 0.148 0.000 1.150 24 G CA 0.901 46.058 45.100 0.094 0.000 0.763 24 G HN 0.305 nan 8.290 nan 0.000 0.561 25 Y N 1.528 121.853 120.300 0.040 0.000 2.181 25 Y HA -0.013 4.537 4.550 -0.000 0.000 0.288 25 Y C 2.888 178.863 175.900 0.125 0.000 1.146 25 Y CA 1.468 59.608 58.100 0.067 0.000 1.164 25 Y CB 0.022 38.509 38.460 0.045 0.000 0.982 25 Y HN 0.268 nan 8.280 nan 0.000 0.515 26 A N 0.267 123.071 122.820 -0.026 0.000 1.935 26 A HA -0.053 4.267 4.320 -0.000 0.000 0.214 26 A C 2.235 179.783 177.584 -0.060 0.000 1.178 26 A CA 0.999 52.964 52.037 -0.120 0.000 0.640 26 A CB -0.591 18.384 19.000 -0.042 0.000 0.825 26 A HN 0.481 nan 8.150 nan 0.000 0.447 27 R N -0.617 119.882 120.500 -0.001 0.000 2.115 27 R HA -0.053 4.287 4.340 -0.000 0.000 0.230 27 R C 0.247 176.553 176.300 0.011 0.000 1.111 27 R CA 1.433 57.535 56.100 0.005 0.000 0.976 27 R CB -0.000 30.312 30.300 0.021 0.000 0.870 27 R HN 0.391 nan 8.270 nan 0.000 0.445 28 N N -1.277 117.447 118.700 0.039 0.000 2.238 28 N HA 0.042 4.782 4.740 -0.000 0.000 0.235 28 N C -0.679 174.912 175.510 0.136 0.000 1.209 28 N CA 0.085 53.175 53.050 0.067 0.000 0.879 28 N CB 1.014 39.546 38.487 0.076 0.000 1.136 28 N HN 0.244 nan 8.380 nan 0.000 0.517 29 Y N -0.509 119.731 120.300 -0.101 0.000 3.331 29 Y HA 0.263 4.813 4.550 -0.000 0.000 0.172 29 Y C 1.283 177.067 175.900 -0.192 0.000 0.942 29 Y CA 0.012 58.034 58.100 -0.131 0.000 1.797 29 Y CB -0.260 38.117 38.460 -0.137 0.000 1.426 29 Y HN -0.193 nan 8.280 nan 0.000 0.316 30 L N 0.392 121.401 121.223 -0.357 0.000 1.932 30 L HA -0.228 4.112 4.340 -0.000 0.000 0.217 30 L C 2.197 178.912 176.870 -0.258 0.000 1.077 30 L CA 1.822 56.425 54.840 -0.395 0.000 0.765 30 L CB -1.028 40.826 42.059 -0.341 0.000 0.888 30 L HN 0.355 nan 8.230 nan 0.000 0.433 31 L N 0.425 121.547 121.223 -0.168 0.000 2.013 31 L HA -0.147 4.193 4.340 -0.000 0.000 0.212 31 L C -0.225 176.582 176.870 -0.105 0.000 1.073 31 L CA 2.303 57.077 54.840 -0.111 0.000 0.753 31 L CB -1.735 40.282 42.059 -0.071 0.000 0.890 31 L HN 0.101 nan 8.230 nan 0.000 0.432 32 P HA -0.114 nan 4.420 nan 0.000 0.216 32 P C 0.912 178.146 177.300 -0.110 0.000 1.153 32 P CA 1.419 64.470 63.100 -0.081 0.000 0.844 32 P CB -0.078 31.592 31.700 -0.050 0.000 0.787 33 R N -0.847 119.541 120.500 -0.186 0.000 2.363 33 R HA 0.272 4.612 4.340 -0.000 0.000 0.236 33 R C 0.781 176.969 176.300 -0.186 0.000 0.966 33 R CA 0.587 56.563 56.100 -0.206 0.000 1.100 33 R CB -0.673 29.423 30.300 -0.340 0.000 1.125 33 R HN 0.146 nan 8.270 nan 0.000 0.514 34 G N 1.771 110.480 108.800 -0.153 0.000 2.295 34 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.287 34 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.287 34 G C 0.491 175.315 174.900 -0.126 0.000 1.055 34 G CA 0.095 45.126 45.100 -0.116 0.000 0.922 34 G HN 0.361 nan 8.290 nan 0.000 0.503 35 L N -1.482 119.641 121.223 -0.167 0.000 2.515 35 L HA 0.606 4.946 4.340 -0.000 0.000 0.223 35 L C 1.491 178.298 176.870 -0.105 0.000 1.079 35 L CA 0.997 55.748 54.840 -0.149 0.000 0.857 35 L CB -0.010 41.918 42.059 -0.219 0.000 1.050 35 L HN 0.636 nan 8.230 nan 0.000 0.476 36 A N -0.676 122.079 122.820 -0.108 0.000 2.567 36 A HA 0.790 5.110 4.320 -0.000 0.000 0.289 36 A C -1.444 176.101 177.584 -0.064 0.000 1.177 36 A CA -0.433 51.559 52.037 -0.074 0.000 0.694 36 A CB 1.793 20.750 19.000 -0.072 0.000 1.292 36 A HN -0.224 nan 8.150 nan 0.000 0.425 37 V N 0.343 120.230 119.914 -0.044 0.000 2.888 37 V HA 0.408 4.528 4.120 -0.000 0.000 0.309 37 V C -0.783 175.296 176.094 -0.025 0.000 1.114 37 V CA -0.629 61.649 62.300 -0.036 0.000 0.940 37 V CB 1.723 33.529 31.823 -0.029 0.000 1.021 37 V HN 0.977 nan 8.190 nan 0.000 0.426 38 L N 4.022 125.232 121.223 -0.022 0.000 2.628 38 L HA 0.291 4.631 4.340 -0.000 0.000 0.274 38 L C 1.072 177.937 176.870 -0.008 0.000 1.209 38 L CA 0.659 55.491 54.840 -0.013 0.000 0.930 38 L CB 0.528 42.580 42.059 -0.011 0.000 1.183 38 L HN 0.884 nan 8.230 nan 0.000 0.492 39 A N 4.068 126.886 122.820 -0.004 0.000 3.029 39 A HA 0.286 4.606 4.320 -0.000 0.000 0.251 39 A C 0.870 178.454 177.584 -0.000 0.000 1.749 39 A CA 0.148 52.184 52.037 -0.001 0.000 1.386 39 A CB -1.595 17.407 19.000 0.002 0.000 1.043 39 A HN 0.869 nan 8.150 nan 0.000 0.638 40 T N -2.690 111.863 114.554 -0.002 0.000 2.802 40 T HA 0.110 4.460 4.350 -0.000 0.000 0.305 40 T C 0.941 175.641 174.700 -0.001 0.000 1.053 40 T CA 0.277 62.377 62.100 -0.001 0.000 1.058 40 T CB 0.770 69.636 68.868 -0.002 0.000 0.988 40 T HN 0.575 nan 8.240 nan 0.000 0.539 41 E N 0.068 120.268 120.200 0.000 0.000 2.209 41 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 41 E C 2.101 178.701 176.600 -0.000 0.000 0.993 41 E CA 1.142 57.542 56.400 0.000 0.000 0.819 41 E CB -0.236 29.465 29.700 0.001 0.000 0.745 41 E HN 0.718 nan 8.360 nan 0.000 0.477 42 S N 0.204 115.903 115.700 -0.001 0.000 2.368 42 S HA -0.111 4.359 4.470 -0.000 0.000 0.224 42 S C 1.634 176.232 174.600 -0.003 0.000 1.029 42 S CA 1.348 59.547 58.200 -0.002 0.000 0.988 42 S CB -0.165 63.033 63.200 -0.003 0.000 0.838 42 S HN 0.325 nan 8.310 nan 0.000 0.462 43 N N 1.551 120.249 118.700 -0.003 0.000 2.250 43 N HA 0.120 4.860 4.740 -0.000 0.000 0.181 43 N C 1.726 177.235 175.510 -0.003 0.000 1.017 43 N CA 0.845 53.892 53.050 -0.004 0.000 0.866 43 N CB -0.626 37.858 38.487 -0.006 0.000 0.985 43 N HN 0.392 nan 8.380 nan 0.000 0.429 44 L N 0.754 121.976 121.223 -0.001 0.000 2.079 44 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 44 L C 2.160 179.030 176.870 0.000 0.000 1.081 44 L CA 1.067 55.907 54.840 -0.000 0.000 0.752 44 L CB -0.330 41.730 42.059 0.001 0.000 0.896 44 L HN 0.059 nan 8.230 nan 0.000 0.433 45 K N 0.477 120.877 120.400 -0.000 0.000 2.025 45 K HA -0.070 4.250 4.320 -0.000 0.000 0.207 45 K C 2.142 178.741 176.600 -0.001 0.000 1.049 45 K CA 1.533 57.820 56.287 -0.000 0.000 0.933 45 K CB -0.503 31.997 32.500 -0.000 0.000 0.714 45 K HN 0.271 nan 8.250 nan 0.000 0.438 46 A N 0.878 123.697 122.820 -0.001 0.000 2.172 46 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 46 A C 2.035 179.618 177.584 -0.002 0.000 1.154 46 A CA 0.787 52.822 52.037 -0.002 0.000 0.701 46 A CB -0.284 18.714 19.000 -0.003 0.000 0.789 46 A HN 0.181 nan 8.150 nan 0.000 0.465 47 L N -0.786 120.437 121.223 -0.001 0.000 2.202 47 L HA 0.070 4.410 4.340 -0.000 0.000 0.205 47 L C 1.968 178.838 176.870 0.001 0.000 1.083 47 L CA 1.358 56.197 54.840 -0.001 0.000 0.790 47 L CB -0.319 41.740 42.059 -0.001 0.000 0.942 47 L HN 0.263 nan 8.230 nan 0.000 0.452 48 E N 0.207 120.407 120.200 0.001 0.000 2.209 48 E HA -0.193 4.157 4.350 -0.000 0.000 0.196 48 E C 2.129 178.730 176.600 0.002 0.000 0.993 48 E CA 1.172 57.573 56.400 0.002 0.000 0.819 48 E CB -0.380 29.321 29.700 0.002 0.000 0.745 48 E HN 0.599 nan 8.360 nan 0.000 0.477 49 A N 1.624 124.444 122.820 0.001 0.000 1.873 49 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 49 A C 2.178 179.764 177.584 0.002 0.000 1.186 49 A CA 1.064 53.102 52.037 0.001 0.000 0.616 49 A CB -0.362 18.638 19.000 0.001 0.000 0.823 49 A HN 0.082 nan 8.150 nan 0.000 0.442 50 R N -0.585 119.915 120.500 0.001 0.000 2.152 50 R HA -0.080 4.260 4.340 -0.000 0.000 0.232 50 R C 1.812 178.114 176.300 0.003 0.000 1.117 50 R CA 1.182 57.283 56.100 0.001 0.000 0.981 50 R CB -0.371 29.929 30.300 -0.001 0.000 0.870 50 R HN 0.446 nan 8.270 nan 0.000 0.451 51 I N 0.619 121.191 120.570 0.003 0.000 2.206 51 I HA -0.177 3.993 4.170 -0.000 0.000 0.239 51 I C 2.306 178.426 176.117 0.006 0.000 1.078 51 I CA 1.352 62.654 61.300 0.005 0.000 1.367 51 I CB -0.918 37.085 38.000 0.004 0.000 1.078 51 I HN 0.090 nan 8.210 nan 0.000 0.413 52 R N 0.771 121.274 120.500 0.005 0.000 2.081 52 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 52 R C 2.374 178.678 176.300 0.007 0.000 1.131 52 R CA 1.520 57.623 56.100 0.006 0.000 0.960 52 R CB -0.448 29.854 30.300 0.004 0.000 0.856 52 R HN 0.383 nan 8.270 nan 0.000 0.436 53 A N 0.986 123.809 122.820 0.006 0.000 1.845 53 A HA -0.255 4.065 4.320 -0.000 0.000 0.215 53 A C 2.099 179.688 177.584 0.009 0.000 1.195 53 A CA 1.482 53.523 52.037 0.007 0.000 0.616 53 A CB -0.653 18.350 19.000 0.005 0.000 0.832 53 A HN 0.368 nan 8.150 nan 0.000 0.443 54 Q N -0.700 119.105 119.800 0.009 0.000 2.291 54 Q HA -0.077 4.263 4.340 -0.000 0.000 0.205 54 Q C 2.097 178.107 176.000 0.017 0.000 0.970 54 Q CA 1.125 56.934 55.803 0.012 0.000 0.876 54 Q CB -0.287 28.456 28.738 0.008 0.000 0.935 54 Q HN 0.638 nan 8.270 nan 0.000 0.455 55 A N 2.344 125.173 122.820 0.015 0.000 1.828 55 A HA -0.225 4.095 4.320 -0.000 0.000 0.215 55 A C 1.933 179.529 177.584 0.020 0.000 1.203 55 A CA 1.897 53.945 52.037 0.017 0.000 0.614 55 A CB -0.634 18.374 19.000 0.012 0.000 0.844 55 A HN 0.503 nan 8.150 nan 0.000 0.445 56 K N -0.390 120.019 120.400 0.015 0.000 2.504 56 K HA -0.044 4.276 4.320 -0.000 0.000 0.195 56 K C 1.878 178.489 176.600 0.018 0.000 1.036 56 K CA 1.150 57.445 56.287 0.013 0.000 0.984 56 K CB -0.129 32.376 32.500 0.008 0.000 0.788 56 K HN 0.431 nan 8.250 nan 0.000 0.488 57 R N 1.090 121.603 120.500 0.022 0.000 2.075 57 R HA 0.067 4.407 4.340 -0.000 0.000 0.226 57 R C 1.940 178.265 176.300 0.042 0.000 1.114 57 R CA 0.803 56.918 56.100 0.026 0.000 0.972 57 R CB -0.014 30.299 30.300 0.021 0.000 0.869 57 R HN 0.252 nan 8.270 nan 0.000 0.437 58 L N -0.396 120.859 121.223 0.054 0.000 2.416 58 L HA 0.217 4.557 4.340 -0.000 0.000 0.216 58 L C 2.388 179.323 176.870 0.107 0.000 1.098 58 L CA 0.492 55.395 54.840 0.104 0.000 0.840 58 L CB -0.171 41.949 42.059 0.101 0.000 0.981 58 L HN 0.214 nan 8.230 nan 0.000 0.462 59 A N 0.053 122.903 122.820 0.050 0.000 2.067 59 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 59 A C 2.203 179.780 177.584 -0.011 0.000 1.158 59 A CA 1.525 53.569 52.037 0.012 0.000 0.661 59 A CB -0.239 18.766 19.000 0.009 0.000 0.801 59 A HN 0.441 nan 8.150 nan 0.000 0.452 60 E N -0.763 119.441 120.200 0.007 0.000 2.340 60 E HA 0.019 4.369 4.350 -0.000 0.000 0.194 60 E C 2.037 178.641 176.600 0.007 0.000 0.996 60 E CA -0.025 56.376 56.400 0.001 0.000 0.869 60 E CB 0.067 29.772 29.700 0.008 0.000 0.835 60 E HN 0.558 nan 8.360 nan 0.000 0.493 61 R N 0.317 120.841 120.500 0.040 0.000 2.148 61 R HA -0.015 4.325 4.340 -0.000 0.000 0.223 61 R C 2.240 178.568 176.300 0.047 0.000 1.088 61 R CA 0.874 57.022 56.100 0.080 0.000 0.985 61 R CB 0.040 30.424 30.300 0.141 0.000 0.880 61 R HN -0.042 nan 8.270 nan 0.000 0.451 62 K N 0.462 120.780 120.400 -0.136 0.000 2.262 62 K HA 0.063 4.383 4.320 -0.000 0.000 0.200 62 K C 1.701 178.160 176.600 -0.236 0.000 1.049 62 K CA 0.737 56.705 56.287 -0.532 0.000 0.979 62 K CB 0.196 32.142 32.500 -0.924 0.000 0.773 62 K HN 0.090 nan 8.250 nan 0.000 0.474 63 A N 0.687 123.435 122.820 -0.120 0.000 2.168 63 A HA -0.086 4.234 4.320 -0.000 0.000 0.215 63 A C 1.716 179.275 177.584 -0.041 0.000 1.152 63 A CA 1.212 53.207 52.037 -0.069 0.000 0.716 63 A CB -0.154 18.821 19.000 -0.042 0.000 0.794 63 A HN 0.355 nan 8.150 nan 0.000 0.465 64 E N -0.257 119.926 120.200 -0.029 0.000 2.162 64 E HA 0.260 4.610 4.350 -0.000 0.000 0.193 64 E C 1.720 178.324 176.600 0.008 0.000 0.953 64 E CA 0.915 57.314 56.400 -0.002 0.000 0.849 64 E CB -0.278 29.432 29.700 0.017 0.000 0.810 64 E HN 0.341 nan 8.360 nan 0.000 0.470 65 A N 0.433 123.259 122.820 0.009 0.000 2.239 65 A HA -0.019 4.301 4.320 -0.000 0.000 0.209 65 A C 1.724 179.310 177.584 0.002 0.000 1.171 65 A CA 1.057 53.115 52.037 0.035 0.000 0.768 65 A CB -0.457 18.589 19.000 0.076 0.000 0.790 65 A HN 0.185 nan 8.150 nan 0.000 0.478 66 E N -0.312 119.872 120.200 -0.026 0.000 2.230 66 E HA -0.028 4.322 4.350 -0.000 0.000 0.192 66 E C 1.994 178.587 176.600 -0.013 0.000 0.987 66 E CA 0.721 57.104 56.400 -0.029 0.000 0.841 66 E CB 0.026 29.700 29.700 -0.043 0.000 0.783 66 E HN 0.377 nan 8.360 nan 0.000 0.481 67 R N -0.261 120.234 120.500 -0.008 0.000 2.075 67 R HA 0.128 4.468 4.340 -0.000 0.000 0.226 67 R C 2.130 178.426 176.300 -0.007 0.000 1.114 67 R CA 0.785 56.881 56.100 -0.007 0.000 0.972 67 R CB -0.502 29.795 30.300 -0.006 0.000 0.869 67 R HN 0.223 nan 8.270 nan 0.000 0.437 68 L N 0.358 121.583 121.223 0.004 0.000 2.201 68 L HA -0.095 4.245 4.340 -0.000 0.000 0.212 68 L C 2.092 178.967 176.870 0.008 0.000 1.105 68 L CA 1.061 55.903 54.840 0.003 0.000 0.775 68 L CB -0.395 41.683 42.059 0.032 0.000 0.913 68 L HN 0.096 nan 8.230 nan 0.000 0.440 69 K N 0.499 120.909 120.400 0.016 0.000 2.097 69 K HA -0.140 4.180 4.320 -0.000 0.000 0.205 69 K C 1.983 178.584 176.600 0.001 0.000 1.050 69 K CA 1.152 57.448 56.287 0.015 0.000 0.938 69 K CB 0.067 32.574 32.500 0.012 0.000 0.718 69 K HN 0.149 nan 8.250 nan 0.000 0.442 70 E N 0.076 120.272 120.200 -0.007 0.000 2.152 70 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 70 E C 2.039 178.627 176.600 -0.019 0.000 0.983 70 E CA 1.075 57.468 56.400 -0.011 0.000 0.818 70 E CB 0.004 29.697 29.700 -0.012 0.000 0.758 70 E HN 0.469 nan 8.360 nan 0.000 0.467 71 I N -0.159 120.394 120.570 -0.028 0.000 3.172 71 I HA -0.094 4.076 4.170 -0.000 0.000 0.278 71 I C 1.399 177.476 176.117 -0.066 0.000 1.174 71 I CA 0.190 61.461 61.300 -0.048 0.000 1.445 71 I CB 0.315 38.280 38.000 -0.057 0.000 1.175 71 I HN -0.026 nan 8.210 nan 0.000 0.447 72 L N 0.937 122.123 121.223 -0.060 0.000 2.478 72 L HA -0.046 4.294 4.340 -0.000 0.000 0.223 72 L C 2.010 178.857 176.870 -0.039 0.000 1.140 72 L CA 1.278 56.075 54.840 -0.070 0.000 0.842 72 L CB -1.172 40.846 42.059 -0.068 0.000 0.953 72 L HN 0.304 nan 8.230 nan 0.000 0.452 73 E N 0.283 120.469 120.200 -0.022 0.000 2.057 73 E HA -0.015 4.335 4.350 -0.000 0.000 0.190 73 E C 0.956 177.548 176.600 -0.014 0.000 0.969 73 E CA 0.460 56.855 56.400 -0.008 0.000 0.812 73 E CB 0.178 29.878 29.700 -0.000 0.000 0.777 73 E HN 0.207 nan 8.360 nan 0.000 0.455 74 N N 0.738 119.426 118.700 -0.020 0.000 2.878 74 N HA 0.154 4.894 4.740 -0.000 0.000 0.282 74 N C -1.050 174.443 175.510 -0.028 0.000 1.284 74 N CA 0.162 53.200 53.050 -0.019 0.000 1.053 74 N CB 0.276 38.754 38.487 -0.016 0.000 1.382 74 N HN 0.022 nan 8.380 nan 0.000 0.529 75 L N -0.492 120.711 121.223 -0.033 0.000 2.735 75 L HA 0.210 4.550 4.340 -0.000 0.000 0.258 75 L C -0.376 176.475 176.870 -0.032 0.000 0.920 75 L CA -0.472 54.343 54.840 -0.041 0.000 0.958 75 L CB 1.369 43.371 42.059 -0.096 0.000 1.499 75 L HN 0.120 nan 8.230 nan 0.000 0.441 76 T N 1.858 116.409 114.554 -0.005 0.000 2.918 76 T HA 0.583 4.933 4.350 -0.000 0.000 0.283 76 T C -0.197 174.521 174.700 0.030 0.000 1.001 76 T CA -0.688 61.417 62.100 0.009 0.000 1.041 76 T CB 1.224 70.100 68.868 0.013 0.000 1.028 76 T HN 0.663 nan 8.240 nan 0.000 0.511 77 L N 3.517 124.762 121.223 0.037 0.000 2.335 77 L HA 0.328 4.668 4.340 -0.000 0.000 0.268 77 L C 0.553 177.459 176.870 0.059 0.000 1.037 77 L CA -0.746 54.133 54.840 0.065 0.000 0.895 77 L CB 0.622 42.709 42.059 0.048 0.000 1.266 77 L HN 1.086 nan 8.230 nan 0.000 0.439 78 T N 1.563 116.153 114.554 0.060 0.000 2.853 78 T HA 0.309 4.659 4.350 -0.000 0.000 0.298 78 T C 0.016 174.736 174.700 0.033 0.000 0.978 78 T CA -0.473 61.648 62.100 0.036 0.000 1.152 78 T CB 0.735 69.618 68.868 0.024 0.000 0.914 78 T HN 0.250 nan 8.240 nan 0.000 0.539 79 I N 5.280 125.869 120.570 0.031 0.000 2.405 79 I HA 0.306 4.476 4.170 -0.000 0.000 0.280 79 I C -2.495 173.635 176.117 0.023 0.000 1.027 79 I CA -3.310 58.009 61.300 0.031 0.000 1.161 79 I CB 1.085 39.113 38.000 0.046 0.000 1.300 79 I HN 0.447 nan 8.210 nan 0.000 0.463 80 P HA 0.080 nan 4.420 nan 0.000 0.238 80 P C -0.008 177.293 177.300 0.002 0.000 1.729 80 P CA 0.315 63.415 63.100 0.000 0.000 1.055 80 P CB -0.091 31.603 31.700 -0.010 0.000 1.980 81 V N 0.760 120.684 119.914 0.017 0.000 3.109 81 V HA 0.407 4.527 4.120 -0.000 0.000 0.317 81 V C 1.009 177.110 176.094 0.013 0.000 1.074 81 V CA -0.983 61.334 62.300 0.027 0.000 1.033 81 V CB 1.545 33.403 31.823 0.059 0.000 1.111 81 V HN 0.160 nan 8.190 nan 0.000 0.458 82 R N 0.347 120.854 120.500 0.012 0.000 2.553 82 R HA 0.798 5.138 4.340 -0.000 0.000 0.263 82 R C -0.644 175.782 176.300 0.210 0.000 1.066 82 R CA 0.041 56.106 56.100 -0.058 0.000 1.135 82 R CB 1.491 31.511 30.300 -0.466 0.000 1.148 82 R HN 1.022 nan 8.270 nan 0.000 0.558 83 A N 0.181 123.202 122.820 0.335 0.000 2.594 83 A HA 0.449 4.769 4.320 -0.000 0.000 0.296 83 A C -0.007 177.831 177.584 0.423 0.000 1.061 83 A CA -0.303 51.988 52.037 0.423 0.000 0.689 83 A CB 1.160 20.269 19.000 0.182 0.000 1.280 83 A HN 0.806 nan 8.150 nan 0.000 0.406 84 G N -0.239 108.704 108.800 0.238 0.000 2.662 84 G HA2 0.279 4.239 3.960 -0.000 0.000 0.215 84 G HA3 0.279 4.239 3.960 -0.000 0.000 0.215 84 G C 0.505 175.468 174.900 0.105 0.000 1.310 84 G CA 1.526 46.718 45.100 0.153 0.000 0.849 84 G HN 0.648 nan 8.290 nan 0.000 0.568 85 E N -1.749 118.488 120.200 0.060 0.000 2.653 85 E HA 0.162 4.512 4.350 -0.000 0.000 0.218 85 E C 1.185 177.809 176.600 0.040 0.000 0.911 85 E CA 0.471 56.899 56.400 0.046 0.000 1.355 85 E CB 1.368 31.087 29.700 0.032 0.000 1.314 85 E HN 0.368 nan 8.360 nan 0.000 0.686 86 T N -0.180 114.399 114.554 0.041 0.000 3.491 86 T HA 0.182 4.532 4.350 -0.000 0.000 0.284 86 T C 0.329 175.061 174.700 0.053 0.000 0.905 86 T CA -0.025 62.101 62.100 0.042 0.000 1.017 86 T CB 1.371 70.258 68.868 0.032 0.000 1.202 86 T HN -0.169 nan 8.240 nan 0.000 0.518 87 K N 1.063 121.487 120.400 0.040 0.000 2.123 87 K HA 0.602 4.922 4.320 -0.000 0.000 0.248 87 K C -0.667 175.964 176.600 0.052 0.000 0.969 87 K CA -0.870 55.440 56.287 0.039 0.000 0.882 87 K CB 1.425 33.929 32.500 0.008 0.000 1.080 87 K HN 0.005 nan 8.250 nan 0.000 0.441 88 I N 2.006 122.614 120.570 0.064 0.000 2.823 88 I HA -0.054 4.116 4.170 -0.000 0.000 0.290 88 I C 1.236 177.409 176.117 0.094 0.000 1.091 88 I CA 0.310 61.672 61.300 0.105 0.000 1.365 88 I CB 0.208 38.267 38.000 0.098 0.000 1.427 88 I HN 0.662 nan 8.210 nan 0.000 0.583 89 Y N 3.445 123.756 120.300 0.018 0.000 2.109 89 Y HA -0.060 4.490 4.550 -0.000 0.000 0.281 89 Y C 2.093 178.000 175.900 0.012 0.000 1.113 89 Y CA 2.017 60.125 58.100 0.013 0.000 1.098 89 Y CB -0.790 37.677 38.460 0.011 0.000 0.996 89 Y HN 0.702 nan 8.280 nan 0.000 0.485 90 G N -1.324 107.589 108.800 0.189 0.000 2.622 90 G HA2 0.130 4.090 3.960 -0.000 0.000 0.156 90 G HA3 0.130 4.090 3.960 -0.000 0.000 0.156 90 G C -0.568 174.369 174.900 0.062 0.000 1.775 90 G CA 0.846 46.007 45.100 0.103 0.000 0.928 90 G HN 0.275 nan 8.290 nan 0.000 0.384 91 S N -2.090 113.641 115.700 0.051 0.000 2.322 91 S HA 0.103 4.573 4.470 -0.000 0.000 0.321 91 S C -1.136 173.482 174.600 0.030 0.000 0.712 91 S CA -0.231 57.989 58.200 0.034 0.000 0.793 91 S CB 0.047 63.259 63.200 0.019 0.000 1.162 91 S HN 1.282 nan 8.310 nan 0.000 0.475 92 V N 6.775 126.709 119.914 0.033 0.000 2.389 92 V HA 0.750 4.870 4.120 -0.000 0.000 0.264 92 V C 0.732 176.839 176.094 0.021 0.000 1.049 92 V CA 1.074 63.393 62.300 0.032 0.000 0.932 92 V CB 0.446 32.295 31.823 0.043 0.000 1.011 92 V HN 0.991 nan 8.190 nan 0.000 0.475 93 T N 4.297 118.863 114.554 0.019 0.000 2.946 93 T HA 0.601 4.951 4.350 -0.000 0.000 0.295 93 T C 1.479 176.194 174.700 0.024 0.000 1.143 93 T CA 0.055 62.165 62.100 0.016 0.000 0.944 93 T CB 0.857 69.734 68.868 0.014 0.000 1.800 93 T HN 0.993 nan 8.240 nan 0.000 0.590 94 A N 0.384 123.221 122.820 0.028 0.000 1.972 94 A HA -0.026 4.294 4.320 -0.000 0.000 0.219 94 A C 2.359 179.966 177.584 0.038 0.000 1.169 94 A CA 1.410 53.472 52.037 0.041 0.000 0.635 94 A CB -0.921 18.110 19.000 0.051 0.000 0.810 94 A HN 0.819 nan 8.150 nan 0.000 0.446 95 K N -0.222 120.196 120.400 0.031 0.000 2.025 95 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 95 K C 1.311 177.925 176.600 0.024 0.000 1.049 95 K CA 1.318 57.621 56.287 0.027 0.000 0.933 95 K CB -0.271 32.242 32.500 0.023 0.000 0.714 95 K HN 0.365 nan 8.250 nan 0.000 0.438 96 D N 0.845 121.260 120.400 0.025 0.000 2.265 96 D HA -0.144 4.496 4.640 -0.000 0.000 0.208 96 D C 1.735 178.051 176.300 0.026 0.000 0.977 96 D CA 0.927 54.942 54.000 0.025 0.000 0.871 96 D CB 0.050 40.867 40.800 0.029 0.000 0.925 96 D HN 0.155 nan 8.370 nan 0.000 0.485 97 I N 0.840 121.426 120.570 0.027 0.000 2.368 97 I HA -0.032 4.138 4.170 -0.000 0.000 0.238 97 I C 2.567 178.689 176.117 0.009 0.000 1.076 97 I CA 0.486 61.800 61.300 0.023 0.000 1.397 97 I CB -1.471 36.545 38.000 0.027 0.000 1.141 97 I HN -0.129 nan 8.210 nan 0.000 0.430 98 A N 0.555 123.378 122.820 0.005 0.000 1.978 98 A HA -0.256 4.064 4.320 -0.000 0.000 0.220 98 A C 2.327 179.911 177.584 -0.000 0.000 1.170 98 A CA 2.055 54.085 52.037 -0.012 0.000 0.636 98 A CB -0.720 18.285 19.000 0.008 0.000 0.810 98 A HN 0.557 nan 8.150 nan 0.000 0.448 99 E N -0.357 119.850 120.200 0.011 0.000 2.006 99 E HA -0.065 4.285 4.350 -0.000 0.000 0.192 99 E C 2.167 178.775 176.600 0.013 0.000 0.993 99 E CA 0.925 57.332 56.400 0.012 0.000 0.808 99 E CB -0.257 29.451 29.700 0.014 0.000 0.764 99 E HN 0.500 nan 8.360 nan 0.000 0.449 100 A N 0.776 123.605 122.820 0.016 0.000 2.067 100 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 100 A C 2.025 179.631 177.584 0.036 0.000 1.158 100 A CA 0.828 52.876 52.037 0.018 0.000 0.661 100 A CB -0.410 18.602 19.000 0.019 0.000 0.801 100 A HN 0.368 nan 8.150 nan 0.000 0.452 101 L N -0.544 120.704 121.223 0.041 0.000 2.072 101 L HA -0.007 4.333 4.340 -0.000 0.000 0.205 101 L C 2.500 179.419 176.870 0.081 0.000 1.079 101 L CA 2.417 57.300 54.840 0.072 0.000 0.752 101 L CB -0.767 41.293 42.059 0.002 0.000 0.906 101 L HN 0.297 nan 8.230 nan 0.000 0.436 102 S N -1.124 114.595 115.700 0.031 0.000 2.447 102 S HA -0.105 4.365 4.470 -0.000 0.000 0.233 102 S C 2.078 176.696 174.600 0.030 0.000 1.006 102 S CA 0.938 59.153 58.200 0.026 0.000 0.957 102 S CB -0.142 63.064 63.200 0.009 0.000 0.773 102 S HN 0.508 nan 8.310 nan 0.000 0.507 103 R N 0.090 120.603 120.500 0.021 0.000 2.064 103 R HA 0.171 4.511 4.340 -0.000 0.000 0.221 103 R C 2.568 178.841 176.300 -0.044 0.000 1.136 103 R CA 0.958 57.054 56.100 -0.006 0.000 0.980 103 R CB -0.387 29.906 30.300 -0.012 0.000 0.876 103 R HN 0.447 nan 8.270 nan 0.000 0.437 104 Q N -0.560 119.194 119.800 -0.077 0.000 2.364 104 Q HA -0.166 4.174 4.340 -0.000 0.000 0.209 104 Q C 0.602 176.262 176.000 -0.568 0.000 0.977 104 Q CA 1.499 57.125 55.803 -0.295 0.000 0.885 104 Q CB 0.127 28.673 28.738 -0.320 0.000 0.941 104 Q HN 0.543 nan 8.270 nan 0.000 0.464 105 H N -3.419 115.642 119.070 -0.016 0.000 1.985 105 H HA 0.293 4.849 4.556 -0.000 0.000 0.159 105 H C 0.953 176.272 175.328 -0.016 0.000 1.010 105 H CA 0.370 56.408 56.048 -0.016 0.000 1.075 105 H CB 0.851 30.601 29.762 -0.020 0.000 0.963 105 H HN 0.156 nan 8.280 nan 0.000 0.330 106 G N 0.343 109.220 108.800 0.129 0.000 2.834 106 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.217 106 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.217 106 G C -0.581 174.341 174.900 0.036 0.000 0.974 106 G CA -0.170 44.965 45.100 0.058 0.000 0.826 106 G HN 0.257 nan 8.290 nan 0.000 0.584 107 I N 2.849 123.439 120.570 0.032 0.000 2.496 107 I HA 0.571 4.741 4.170 -0.000 0.000 0.285 107 I C 0.309 176.411 176.117 -0.026 0.000 1.080 107 I CA -0.004 61.286 61.300 -0.016 0.000 1.404 107 I CB 0.935 38.896 38.000 -0.065 0.000 1.403 107 I HN 0.021 nan 8.210 nan 0.000 0.539 108 T N 9.389 123.930 114.554 -0.023 0.000 2.729 108 T HA 0.564 4.914 4.350 -0.000 0.000 0.296 108 T C -0.058 174.623 174.700 -0.032 0.000 0.928 108 T CA -0.255 61.837 62.100 -0.014 0.000 1.045 108 T CB 0.019 68.891 68.868 0.008 0.000 0.902 108 T HN 0.529 nan 8.240 nan 0.000 0.500 109 I N -0.341 120.205 120.570 -0.040 0.000 2.913 109 I HA 0.630 4.800 4.170 -0.000 0.000 0.302 109 I C -1.558 174.590 176.117 0.052 0.000 1.246 109 I CA -1.173 60.092 61.300 -0.057 0.000 1.010 109 I CB 2.460 40.240 38.000 -0.367 0.000 1.259 109 I HN 0.290 nan 8.210 nan 0.000 0.434 110 D N 6.377 126.898 120.400 0.202 0.000 2.168 110 D HA 0.415 5.055 4.640 -0.000 0.000 0.246 110 D C -1.853 174.570 176.300 0.206 0.000 1.050 110 D CA -1.463 52.639 54.000 0.172 0.000 0.857 110 D CB 2.226 43.114 40.800 0.145 0.000 1.169 110 D HN 0.389 nan 8.370 nan 0.000 0.453 111 P HA -0.079 nan 4.420 nan 0.000 0.234 111 P C 0.810 178.160 177.300 0.083 0.000 1.167 111 P CA 0.672 63.831 63.100 0.098 0.000 0.763 111 P CB 0.642 32.376 31.700 0.058 0.000 0.835 112 K N 0.225 120.670 120.400 0.074 0.000 2.099 112 K HA 0.066 4.386 4.320 -0.000 0.000 0.203 112 K C 2.051 178.646 176.600 -0.008 0.000 1.047 112 K CA 0.861 57.165 56.287 0.029 0.000 0.963 112 K CB -0.383 32.127 32.500 0.016 0.000 0.759 112 K HN 0.145 nan 8.250 nan 0.000 0.451 113 R N 1.088 121.573 120.500 -0.026 0.000 2.189 113 R HA 0.053 4.393 4.340 -0.000 0.000 0.218 113 R C 1.233 177.311 176.300 -0.370 0.000 1.074 113 R CA 0.045 55.977 56.100 -0.280 0.000 0.991 113 R CB -0.945 29.050 30.300 -0.508 0.000 0.883 113 R HN 0.154 nan 8.270 nan 0.000 0.457 114 L N 2.630 123.886 121.223 0.055 0.000 2.530 114 L HA 0.109 4.449 4.340 -0.000 0.000 0.273 114 L C -0.019 176.893 176.870 0.070 0.000 1.141 114 L CA -0.206 54.785 54.840 0.251 0.000 0.905 114 L CB 0.447 42.707 42.059 0.334 0.000 1.202 114 L HN 0.077 nan 8.230 nan 0.000 0.473 115 A N 6.832 129.671 122.820 0.032 0.000 2.770 115 A HA 0.412 4.732 4.320 -0.000 0.000 0.292 115 A C -0.560 177.037 177.584 0.022 0.000 1.604 115 A CA 0.033 52.073 52.037 0.005 0.000 1.271 115 A CB -0.527 18.468 19.000 -0.008 0.000 1.075 115 A HN 0.620 nan 8.150 nan 0.000 0.573 116 L N 1.431 122.663 121.223 0.016 0.000 2.735 116 L HA 0.338 4.678 4.340 -0.000 0.000 0.258 116 L C 0.270 177.141 176.870 0.002 0.000 0.920 116 L CA 0.018 54.862 54.840 0.008 0.000 0.958 116 L CB 1.393 43.461 42.059 0.015 0.000 1.499 116 L HN 0.725 nan 8.230 nan 0.000 0.441 117 E N 2.198 122.393 120.200 -0.009 0.000 2.332 117 E HA 0.149 4.499 4.350 -0.000 0.000 0.202 117 E C 0.140 176.731 176.600 -0.015 0.000 0.877 117 E CA -0.401 55.993 56.400 -0.010 0.000 0.979 117 E CB 0.257 29.950 29.700 -0.012 0.000 0.969 117 E HN 0.421 nan 8.360 nan 0.000 0.495 118 K N 2.563 122.947 120.400 -0.026 0.000 2.412 118 K HA 0.121 4.441 4.320 -0.000 0.000 0.281 118 K C -2.216 174.364 176.600 -0.033 0.000 1.027 118 K CA -1.782 54.484 56.287 -0.035 0.000 0.989 118 K CB 0.426 32.893 32.500 -0.055 0.000 0.935 118 K HN -0.095 nan 8.250 nan 0.000 0.475 119 P HA 0.086 nan 4.420 nan 0.000 0.273 119 P C -0.677 176.606 177.300 -0.027 0.000 1.319 119 P CA -0.044 63.045 63.100 -0.018 0.000 0.885 119 P CB 0.075 31.768 31.700 -0.011 0.000 1.015 120 I N 3.281 123.833 120.570 -0.030 0.000 2.792 120 I HA -0.089 4.081 4.170 -0.000 0.000 0.284 120 I C 1.233 177.346 176.117 -0.006 0.000 1.166 120 I CA 0.746 62.022 61.300 -0.040 0.000 1.375 120 I CB -0.203 37.784 38.000 -0.021 0.000 1.421 120 I HN 0.286 nan 8.210 nan 0.000 0.544 121 K N 6.957 127.349 120.400 -0.013 0.000 3.122 121 K HA 0.346 4.666 4.320 -0.000 0.000 0.193 121 K C -0.587 176.028 176.600 0.026 0.000 1.141 121 K CA -0.258 56.033 56.287 0.008 0.000 0.975 121 K CB 0.479 32.976 32.500 -0.005 0.000 1.173 121 K HN 0.684 nan 8.250 nan 0.000 0.546 122 E N 1.540 121.777 120.200 0.062 0.000 2.422 122 E HA 0.121 4.471 4.350 -0.000 0.000 0.289 122 E C -1.712 174.993 176.600 0.175 0.000 0.985 122 E CA -0.707 55.758 56.400 0.108 0.000 0.812 122 E CB 1.202 30.974 29.700 0.120 0.000 1.226 122 E HN 0.275 nan 8.360 nan 0.000 0.419 123 L N 3.450 124.755 121.223 0.137 0.000 2.439 123 L HA 0.695 5.035 4.340 -0.000 0.000 0.269 123 L C 0.270 177.197 176.870 0.094 0.000 1.179 123 L CA 1.205 56.115 54.840 0.116 0.000 0.828 123 L CB 0.521 42.627 42.059 0.079 0.000 1.106 123 L HN 0.825 nan 8.230 nan 0.000 0.467 124 G N 3.426 112.242 108.800 0.025 0.000 2.347 124 G HA2 0.034 3.994 3.960 -0.000 0.000 0.477 124 G HA3 0.034 3.994 3.960 -0.000 0.000 0.477 124 G C -1.548 173.173 174.900 -0.298 0.000 1.349 124 G CA -0.343 44.662 45.100 -0.158 0.000 1.000 124 G HN 0.809 nan 8.290 nan 0.000 0.605 125 E N -0.283 119.658 120.200 -0.432 0.000 2.283 125 E HA 0.757 5.107 4.350 -0.000 0.000 0.271 125 E C -1.171 175.012 176.600 -0.694 0.000 1.031 125 E CA -0.431 55.758 56.400 -0.351 0.000 0.868 125 E CB 1.765 31.361 29.700 -0.173 0.000 1.094 125 E HN 0.631 nan 8.360 nan 0.000 0.401 126 Y N -0.482 119.827 120.300 0.015 0.000 2.829 126 Y HA 0.440 4.990 4.550 -0.000 0.000 0.322 126 Y C -0.668 175.241 175.900 0.015 0.000 1.357 126 Y CA -1.197 56.912 58.100 0.015 0.000 1.081 126 Y CB 2.023 40.493 38.460 0.016 0.000 1.339 126 Y HN 0.233 nan 8.280 nan 0.000 0.469 127 V N 3.003 123.039 119.914 0.202 0.000 2.325 127 V HA 0.352 4.472 4.120 -0.000 0.000 0.280 127 V C -0.297 175.856 176.094 0.098 0.000 1.016 127 V CA -0.628 61.740 62.300 0.113 0.000 0.818 127 V CB 0.676 32.545 31.823 0.078 0.000 1.019 127 V HN 0.499 nan 8.190 nan 0.000 0.434 128 L N 3.275 124.551 121.223 0.089 0.000 2.479 128 L HA 0.626 4.966 4.340 -0.000 0.000 0.249 128 L C 0.424 177.339 176.870 0.076 0.000 1.178 128 L CA -0.088 54.797 54.840 0.076 0.000 0.811 128 L CB 1.436 43.542 42.059 0.078 0.000 1.187 128 L HN 0.548 nan 8.230 nan 0.000 0.480 129 T N -0.387 114.216 114.554 0.082 0.000 2.879 129 T HA 0.343 4.693 4.350 -0.000 0.000 0.290 129 T C -1.328 173.454 174.700 0.136 0.000 0.993 129 T CA -0.402 61.752 62.100 0.089 0.000 0.975 129 T CB 1.165 70.063 68.868 0.050 0.000 0.981 129 T HN 0.248 nan 8.240 nan 0.000 0.439 130 Y N 2.370 122.677 120.300 0.013 0.000 2.387 130 Y HA 0.517 5.067 4.550 -0.000 0.000 0.336 130 Y C -0.065 175.844 175.900 0.016 0.000 1.067 130 Y CA -1.050 57.057 58.100 0.012 0.000 1.114 130 Y CB 1.172 39.639 38.460 0.012 0.000 1.208 130 Y HN 0.434 nan 8.280 nan 0.000 0.458 131 K N 7.902 127.949 120.400 -0.588 0.000 2.499 131 K HA 0.248 4.568 4.320 -0.000 0.000 0.215 131 K C -2.398 173.907 176.600 -0.492 0.000 1.041 131 K CA -1.580 54.474 56.287 -0.389 0.000 1.031 131 K CB 1.227 33.583 32.500 -0.240 0.000 1.479 131 K HN 0.474 nan 8.250 nan 0.000 0.518 132 P HA -0.092 nan 4.420 nan 0.000 0.212 132 P C -0.081 177.222 177.300 0.004 0.000 1.179 132 P CA 0.894 63.950 63.100 -0.075 0.000 0.898 132 P CB 0.177 31.970 31.700 0.155 0.000 0.775 133 H N -0.893 118.154 119.070 -0.039 0.000 2.473 133 H HA 0.228 4.784 4.556 -0.000 0.000 0.327 133 H C -1.677 173.626 175.328 -0.042 0.000 1.105 133 H CA -1.952 54.078 56.048 -0.029 0.000 1.280 133 H CB 0.976 30.734 29.762 -0.007 0.000 1.450 133 H HN -0.111 nan 8.280 nan 0.000 0.492 134 P HA -0.103 nan 4.420 nan 0.000 0.225 134 P C 0.012 177.289 177.300 -0.040 0.000 1.148 134 P CA 1.174 64.189 63.100 -0.142 0.000 0.779 134 P CB 0.256 31.839 31.700 -0.195 0.000 0.780 135 E N -1.717 118.521 120.200 0.062 0.000 2.660 135 E HA 0.197 4.547 4.350 -0.000 0.000 0.216 135 E C -0.461 176.219 176.600 0.134 0.000 0.986 135 E CA -0.065 56.401 56.400 0.109 0.000 1.037 135 E CB 0.341 30.114 29.700 0.123 0.000 1.041 135 E HN -0.141 nan 8.360 nan 0.000 0.480 136 V N 2.314 122.321 119.914 0.155 0.000 2.464 136 V HA 0.308 4.428 4.120 -0.000 0.000 0.255 136 V C -2.522 173.621 176.094 0.081 0.000 0.946 136 V CA -1.496 60.860 62.300 0.094 0.000 0.988 136 V CB 0.497 32.350 31.823 0.051 0.000 1.210 136 V HN 0.138 nan 8.190 nan 0.000 0.523 137 P HA 0.389 nan 4.420 nan 0.000 0.272 137 P C -0.472 176.867 177.300 0.066 0.000 1.230 137 P CA 0.076 63.205 63.100 0.047 0.000 0.788 137 P CB 0.952 32.668 31.700 0.028 0.000 0.949 138 I N 0.917 121.544 120.570 0.095 0.000 2.499 138 I HA 0.247 4.417 4.170 -0.000 0.000 0.288 138 I C -0.190 175.983 176.117 0.094 0.000 1.048 138 I CA -0.971 60.387 61.300 0.096 0.000 1.062 138 I CB 2.068 40.143 38.000 0.125 0.000 1.238 138 I HN 0.114 nan 8.210 nan 0.000 0.426 139 Q N 4.555 124.392 119.800 0.061 0.000 2.344 139 Q HA 0.347 4.687 4.340 -0.000 0.000 0.253 139 Q C -0.936 175.091 176.000 0.046 0.000 1.050 139 Q CA -0.293 55.544 55.803 0.055 0.000 0.912 139 Q CB 0.908 29.671 28.738 0.041 0.000 1.258 139 Q HN 0.390 nan 8.270 nan 0.000 0.443 140 L N 3.696 124.953 121.223 0.055 0.000 2.260 140 L HA 0.278 4.618 4.340 -0.000 0.000 0.289 140 L C -0.558 176.334 176.870 0.037 0.000 1.057 140 L CA 0.046 54.904 54.840 0.030 0.000 0.811 140 L CB 0.571 42.642 42.059 0.021 0.000 1.184 140 L HN 0.411 nan 8.230 nan 0.000 0.429 141 K N 4.040 124.453 120.400 0.023 0.000 2.383 141 K HA 0.280 4.600 4.320 -0.000 0.000 0.286 141 K C -0.344 176.281 176.600 0.041 0.000 1.051 141 K CA -0.363 55.942 56.287 0.031 0.000 0.974 141 K CB 0.713 33.222 32.500 0.014 0.000 0.968 141 K HN 0.458 nan 8.250 nan 0.000 0.475 142 V N 1.492 121.446 119.914 0.068 0.000 3.336 142 V HA 0.214 4.334 4.120 -0.000 0.000 0.304 142 V C 0.689 176.813 176.094 0.050 0.000 1.073 142 V CA -0.374 61.978 62.300 0.088 0.000 1.074 142 V CB 1.540 33.473 31.823 0.183 0.000 1.161 142 V HN 0.876 nan 8.190 nan 0.000 0.460 143 S N 0.017 115.750 115.700 0.055 0.000 2.600 143 S HA 0.077 4.547 4.470 -0.000 0.000 0.167 143 S C -0.741 173.882 174.600 0.039 0.000 0.832 143 S CA -0.470 57.743 58.200 0.022 0.000 0.927 143 S CB -0.045 63.164 63.200 0.016 0.000 1.678 143 S HN 0.460 nan 8.310 nan 0.000 0.554 144 V N 3.322 123.279 119.914 0.071 0.000 2.220 144 V HA 0.116 4.236 4.120 -0.000 0.000 0.236 144 V C 1.182 177.310 176.094 0.057 0.000 1.314 144 V CA 0.180 62.530 62.300 0.082 0.000 1.349 144 V CB -0.707 31.198 31.823 0.136 0.000 1.428 144 V HN 0.564 nan 8.190 nan 0.000 0.495 145 V N 0.000 119.935 119.914 0.034 0.000 2.409 145 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 145 V CA 0.000 62.313 62.300 0.021 0.000 1.235 145 V CB 0.000 31.828 31.823 0.009 0.000 1.184 145 V HN 0.000 nan 8.190 nan 0.000 0.556