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 2hxz_1_B DATA FIRST_RESID 0 DATA SEQUENCE ILPDSVDWRE KGCVTEVKYQ GScGACWAFS AVGALEAQLK LKTGKLVSLS DATA SEQUENCE AQNLVDcSTE KYGNKGcNGG FMTTAFQYII DNKGIDSDAS YPYKAMDQKc DATA SEQUENCE QYDSKYRAAT CSKYTELPYG REDVLKEAVA NKGPVSVGVD ARHPSFFLYR DATA SEQUENCE SGVYYEPScT QNVNHGVLVV GYGDLNGKEY WLVKNSWGHN FGEEGYIRMA DATA SEQUENCE RNKGNHcGIA SFPSYPEI 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 0 I HA 0.000 nan 4.170 nan 0.000 0.288 0 I C 0.000 176.129 176.117 0.020 0.000 1.063 0 I CA 0.000 61.307 61.300 0.011 0.000 1.566 0 I CB 0.000 38.003 38.000 0.006 0.000 1.214 1 L N 5.789 127.029 121.223 0.029 0.000 2.360 1 L HA 0.609 4.949 4.340 -0.000 0.000 0.271 1 L C -1.770 175.138 176.870 0.062 0.000 1.057 1 L CA -1.674 53.203 54.840 0.061 0.000 0.803 1 L CB 0.786 42.892 42.059 0.078 0.000 1.207 1 L HN 0.270 nan 8.230 nan 0.000 0.445 2 P HA 0.052 nan 4.420 nan 0.000 0.269 2 P C -0.312 177.046 177.300 0.096 0.000 1.209 2 P CA -0.247 62.869 63.100 0.027 0.000 0.776 2 P CB 0.590 32.255 31.700 -0.058 0.000 0.876 3 D N -0.530 119.887 120.400 0.028 0.000 2.178 3 D HA -0.031 4.609 4.640 -0.000 0.000 0.202 3 D C 0.107 176.441 176.300 0.057 0.000 0.974 3 D CA 1.435 55.460 54.000 0.043 0.000 0.841 3 D CB 0.124 40.910 40.800 -0.024 0.000 0.953 3 D HN 0.243 nan 8.370 nan 0.000 0.478 4 S N -0.782 114.845 115.700 -0.122 0.000 2.541 4 S HA 0.587 5.057 4.470 -0.000 0.000 0.280 4 S C -0.690 173.558 174.600 -0.587 0.000 1.112 4 S CA -0.786 57.196 58.200 -0.364 0.000 0.925 4 S CB 3.127 66.184 63.200 -0.239 0.000 1.067 4 S HN -0.191 nan 8.310 nan 0.000 0.479 5 V N 2.140 121.508 119.914 -0.910 0.000 2.760 5 V HA 0.635 4.755 4.120 -0.000 0.000 0.309 5 V C -1.431 174.362 176.094 -0.501 0.000 1.077 5 V CA -0.616 61.227 62.300 -0.761 0.000 0.910 5 V CB 2.177 33.463 31.823 -0.896 0.000 1.008 5 V HN 0.910 nan 8.190 nan 0.000 0.424 6 D N 2.351 122.499 120.400 -0.420 0.000 2.375 6 D HA 0.264 4.904 4.640 -0.000 0.000 0.241 6 D C -0.004 176.179 176.300 -0.195 0.000 1.361 6 D CA -0.450 53.425 54.000 -0.208 0.000 0.995 6 D CB 1.071 41.792 40.800 -0.131 0.000 1.312 6 D HN 0.475 nan 8.370 nan 0.000 0.576 7 W N 2.592 123.881 121.300 -0.019 0.000 2.611 7 W HA 0.044 4.704 4.660 -0.000 0.000 0.251 7 W C 2.113 178.635 176.519 0.006 0.000 1.265 7 W CA -0.012 57.333 57.345 -0.001 0.000 1.295 7 W CB 0.227 29.703 29.460 0.026 0.000 1.129 7 W HN 0.303 nan 8.180 nan 0.000 0.630 8 R N 0.347 120.955 120.500 0.178 0.000 2.120 8 R HA -0.150 4.190 4.340 -0.000 0.000 0.234 8 R C 1.580 177.915 176.300 0.058 0.000 1.123 8 R CA 1.477 57.638 56.100 0.101 0.000 0.975 8 R CB -0.409 29.895 30.300 0.007 0.000 0.866 8 R HN 0.309 nan 8.270 nan 0.000 0.446 9 E N 0.258 120.461 120.200 0.006 0.000 2.409 9 E HA -0.094 4.255 4.350 -0.000 0.000 0.198 9 E C 0.932 177.531 176.600 -0.001 0.000 1.024 9 E CA 0.640 57.026 56.400 -0.024 0.000 0.861 9 E CB 0.310 29.963 29.700 -0.079 0.000 0.788 9 E HN 0.086 nan 8.360 nan 0.000 0.521 10 K N -0.624 119.808 120.400 0.053 0.000 2.373 10 K HA 0.145 4.465 4.320 -0.000 0.000 0.202 10 K C 0.787 177.475 176.600 0.146 0.000 1.025 10 K CA 0.468 56.818 56.287 0.104 0.000 1.115 10 K CB 1.016 33.627 32.500 0.183 0.000 0.858 10 K HN 0.181 nan 8.250 nan 0.000 0.525 11 G N 1.162 110.038 108.800 0.125 0.000 2.198 11 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.260 11 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.260 11 G C 0.699 175.675 174.900 0.126 0.000 1.025 11 G CA 0.475 45.641 45.100 0.110 0.000 0.769 11 G HN 0.373 nan 8.290 nan 0.000 0.507 12 C N -0.203 119.203 119.300 0.178 0.000 2.855 12 C HA 0.539 4.999 4.460 -0.000 0.000 0.279 12 C C 1.016 176.069 174.990 0.105 0.000 1.270 12 C CA -0.136 58.960 59.018 0.131 0.000 1.702 12 C CB -0.512 27.314 27.740 0.143 0.000 1.949 12 C HN 0.410 nan 8.230 nan 0.000 0.618 13 V N 1.811 121.808 119.914 0.139 0.000 2.483 13 V HA 0.407 4.527 4.120 -0.000 0.000 0.297 13 V C 0.521 176.696 176.094 0.134 0.000 1.027 13 V CA -0.249 62.139 62.300 0.147 0.000 0.855 13 V CB 1.796 33.749 31.823 0.217 0.000 0.995 13 V HN 0.461 nan 8.190 nan 0.000 0.424 14 T N 1.487 116.108 114.554 0.112 0.000 2.788 14 T HA 0.343 4.693 4.350 -0.000 0.000 0.287 14 T C 0.175 174.948 174.700 0.120 0.000 1.007 14 T CA -0.658 61.503 62.100 0.100 0.000 1.005 14 T CB 0.731 69.647 68.868 0.079 0.000 1.012 14 T HN 0.599 nan 8.240 nan 0.000 0.530 15 E N 0.546 120.809 120.200 0.106 0.000 2.481 15 E HA 0.073 4.423 4.350 -0.000 0.000 0.263 15 E C 0.083 176.732 176.600 0.083 0.000 0.992 15 E CA -0.015 56.452 56.400 0.113 0.000 0.938 15 E CB 0.627 30.379 29.700 0.087 0.000 0.933 15 E HN 0.462 nan 8.360 nan 0.000 0.453 16 V N 4.489 124.455 119.914 0.086 0.000 2.694 16 V HA -0.095 4.025 4.120 -0.000 0.000 0.306 16 V C 0.814 176.890 176.094 -0.030 0.000 1.054 16 V CA 0.612 62.901 62.300 -0.018 0.000 1.161 16 V CB 0.367 32.180 31.823 -0.016 0.000 0.916 16 V HN 0.459 nan 8.190 nan 0.000 0.490 17 K N 3.483 123.780 120.400 -0.170 0.000 2.210 17 K HA 0.432 4.752 4.320 -0.000 0.000 0.236 17 K C -0.890 175.543 176.600 -0.278 0.000 1.016 17 K CA -0.695 55.444 56.287 -0.248 0.000 0.913 17 K CB 1.422 33.635 32.500 -0.478 0.000 1.141 17 K HN 0.609 nan 8.250 nan 0.000 0.462 18 Y N 1.883 121.987 120.300 -0.325 0.000 2.363 18 Y HA 0.067 4.617 4.550 -0.000 0.000 0.325 18 Y C 1.276 177.108 175.900 -0.113 0.000 0.984 18 Y CA -0.286 57.722 58.100 -0.153 0.000 1.248 18 Y CB 1.025 39.493 38.460 0.013 0.000 1.116 18 Y HN 0.608 nan 8.280 nan 0.000 0.470 19 Q N 4.397 123.888 119.800 -0.515 0.000 2.245 19 Q HA 0.239 4.579 4.340 -0.000 0.000 0.201 19 Q C 1.279 177.309 176.000 0.049 0.000 0.955 19 Q CA 0.851 56.597 55.803 -0.094 0.000 0.870 19 Q CB 0.129 28.866 28.738 -0.001 0.000 0.945 19 Q HN 0.912 nan 8.270 nan 0.000 0.461 20 G N 1.190 109.677 108.800 -0.522 0.000 2.574 20 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.286 20 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.286 20 G C 0.432 175.270 174.900 -0.103 0.000 1.212 20 G CA 0.347 45.284 45.100 -0.271 0.000 0.979 20 G HN 0.386 nan 8.290 nan 0.000 0.557 21 S N -0.491 115.210 115.700 0.001 0.000 2.671 21 S HA 0.283 4.753 4.470 -0.000 0.000 0.220 21 S C 0.679 175.294 174.600 0.025 0.000 0.951 21 S CA 0.652 58.848 58.200 -0.006 0.000 0.932 21 S CB -0.414 62.788 63.200 0.003 0.000 0.777 21 S HN 1.031 nan 8.310 nan 0.000 0.508 22 c N 2.076 120.723 118.600 0.078 0.000 2.329 22 c HA 0.716 5.286 4.570 -0.000 0.000 0.329 22 c C 1.256 175.446 174.090 0.166 0.000 1.275 22 c CA -0.882 55.519 56.329 0.121 0.000 1.726 22 c CB -0.229 42.374 42.510 0.155 0.000 2.291 22 c HN 0.459 nan 8.230 nan 0.000 0.514 23 G N 4.469 113.363 108.800 0.156 0.000 3.102 23 G HA2 0.435 4.395 3.960 -0.000 0.000 0.264 23 G HA3 0.435 4.395 3.960 -0.000 0.000 0.264 23 G C 0.672 175.764 174.900 0.321 0.000 0.788 23 G CA 0.459 45.680 45.100 0.200 0.000 2.029 23 G HN 1.348 nan 8.290 nan 0.000 0.608 24 A N 0.369 123.332 122.820 0.239 0.000 2.535 24 A HA 0.222 4.542 4.320 -0.000 0.000 0.273 24 A C 2.166 179.656 177.584 -0.157 0.000 1.267 24 A CA 0.574 52.573 52.037 -0.064 0.000 0.940 24 A CB -0.690 18.269 19.000 -0.068 0.000 1.101 24 A HN 0.921 nan 8.150 nan 0.000 0.521 25 C N -0.965 118.432 119.300 0.162 0.000 2.413 25 C HA -0.175 4.285 4.460 -0.000 0.000 0.276 25 C C 2.544 177.518 174.990 -0.028 0.000 1.248 25 C CA 0.909 60.012 59.018 0.141 0.000 1.742 25 C CB -1.952 25.913 27.740 0.207 0.000 2.017 25 C HN 0.859 nan 8.230 nan 0.000 0.481 26 W N 2.852 124.098 121.300 -0.091 0.000 2.321 26 W HA -0.085 4.575 4.660 -0.000 0.000 0.306 26 W C 2.203 178.591 176.519 -0.218 0.000 1.217 26 W CA 1.768 59.008 57.345 -0.175 0.000 1.257 26 W CB -1.631 27.701 29.460 -0.212 0.000 1.145 26 W HN 0.498 nan 8.180 nan 0.000 0.509 27 A N 0.732 122.764 122.820 -1.312 0.000 1.897 27 A HA -0.043 4.277 4.320 -0.000 0.000 0.215 27 A C 1.902 179.014 177.584 -0.787 0.000 1.181 27 A CA 1.412 52.648 52.037 -1.336 0.000 0.620 27 A CB -1.370 16.585 19.000 -1.741 0.000 0.821 27 A HN 0.179 nan 8.150 nan 0.000 0.443 28 F N 0.316 119.948 119.950 -0.530 0.000 2.134 28 F HA -0.147 4.380 4.527 -0.000 0.000 0.299 28 F C 2.982 178.625 175.800 -0.260 0.000 1.097 28 F CA 1.521 59.302 58.000 -0.366 0.000 1.264 28 F CB -0.673 38.118 39.000 -0.349 0.000 1.001 28 F HN 0.264 nan 8.300 nan 0.000 0.479 29 S N -0.093 115.563 115.700 -0.072 0.000 2.359 29 S HA -0.214 4.256 4.470 -0.000 0.000 0.224 29 S C 2.322 176.903 174.600 -0.032 0.000 1.035 29 S CA 1.284 59.444 58.200 -0.067 0.000 1.018 29 S CB -0.614 62.533 63.200 -0.089 0.000 0.876 29 S HN 0.303 nan 8.310 nan 0.000 0.448 30 A N 1.242 123.980 122.820 -0.137 0.000 1.877 30 A HA -0.027 4.293 4.320 -0.000 0.000 0.216 30 A C 2.476 180.118 177.584 0.096 0.000 1.186 30 A CA 2.045 54.005 52.037 -0.128 0.000 0.620 30 A CB -1.255 17.448 19.000 -0.495 0.000 0.822 30 A HN 0.976 nan 8.150 nan 0.000 0.443 31 V N -1.802 118.080 119.914 -0.054 0.000 2.427 31 V HA -0.001 4.119 4.120 -0.000 0.000 0.248 31 V C 2.361 178.476 176.094 0.036 0.000 1.051 31 V CA 1.937 64.228 62.300 -0.015 0.000 1.048 31 V CB -1.776 29.981 31.823 -0.109 0.000 0.666 31 V HN 0.401 nan 8.190 nan 0.000 0.456 32 G N 0.148 108.969 108.800 0.035 0.000 2.418 32 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.217 32 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.217 32 G C 1.738 176.665 174.900 0.046 0.000 1.158 32 G CA 1.372 46.498 45.100 0.043 0.000 0.771 32 G HN 0.883 nan 8.290 nan 0.000 0.545 33 A N 0.364 123.239 122.820 0.092 0.000 1.877 33 A HA 0.050 4.370 4.320 -0.000 0.000 0.216 33 A C 2.354 179.947 177.584 0.015 0.000 1.186 33 A CA 1.686 53.770 52.037 0.079 0.000 0.620 33 A CB -0.498 18.633 19.000 0.218 0.000 0.822 33 A HN 0.398 nan 8.150 nan 0.000 0.443 34 L N 0.116 121.378 121.223 0.066 0.000 2.093 34 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 34 L C 2.156 179.024 176.870 -0.003 0.000 1.085 34 L CA 2.162 57.011 54.840 0.014 0.000 0.755 34 L CB -0.736 41.365 42.059 0.071 0.000 0.904 34 L HN 0.530 nan 8.230 nan 0.000 0.435 35 E N -0.522 119.685 120.200 0.012 0.000 2.097 35 E HA -0.287 4.063 4.350 -0.000 0.000 0.196 35 E C 2.178 178.766 176.600 -0.020 0.000 1.000 35 E CA 1.427 57.833 56.400 0.008 0.000 0.804 35 E CB -0.337 29.378 29.700 0.026 0.000 0.740 35 E HN 0.645 nan 8.360 nan 0.000 0.454 36 A N 0.960 123.742 122.820 -0.063 0.000 1.933 36 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 36 A C 2.092 179.582 177.584 -0.156 0.000 1.175 36 A CA 1.164 53.117 52.037 -0.140 0.000 0.628 36 A CB -0.246 18.582 19.000 -0.286 0.000 0.814 36 A HN 0.106 nan 8.150 nan 0.000 0.444 37 Q N -0.896 118.824 119.800 -0.132 0.000 2.119 37 Q HA -0.110 4.230 4.340 -0.000 0.000 0.201 37 Q C 2.082 178.049 176.000 -0.055 0.000 0.972 37 Q CA 1.237 56.976 55.803 -0.107 0.000 0.847 37 Q CB -0.641 28.045 28.738 -0.086 0.000 0.903 37 Q HN 0.598 nan 8.270 nan 0.000 0.433 38 L N 1.362 122.565 121.223 -0.033 0.000 2.017 38 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 38 L C 2.256 179.126 176.870 -0.000 0.000 1.073 38 L CA 1.826 56.662 54.840 -0.006 0.000 0.745 38 L CB -0.432 41.632 42.059 0.010 0.000 0.894 38 L HN -0.003 nan 8.230 nan 0.000 0.432 39 K N -0.210 120.188 120.400 -0.002 0.000 2.026 39 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 39 K C 2.168 178.777 176.600 0.015 0.000 1.048 39 K CA 1.867 58.163 56.287 0.015 0.000 0.929 39 K CB -0.504 32.011 32.500 0.025 0.000 0.713 39 K HN 0.418 nan 8.250 nan 0.000 0.439 40 L N 0.783 122.001 121.223 -0.009 0.000 2.079 40 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 40 L C 2.734 179.610 176.870 0.010 0.000 1.081 40 L CA 1.544 56.385 54.840 0.002 0.000 0.752 40 L CB -0.336 41.695 42.059 -0.046 0.000 0.896 40 L HN 0.225 nan 8.230 nan 0.000 0.433 41 K N -0.303 120.097 120.400 0.001 0.000 2.021 41 K HA -0.130 4.190 4.320 -0.000 0.000 0.205 41 K C 1.929 178.538 176.600 0.015 0.000 1.047 41 K CA 1.799 58.090 56.287 0.007 0.000 0.943 41 K CB 0.062 32.563 32.500 0.002 0.000 0.725 41 K HN 0.331 nan 8.250 nan 0.000 0.439 42 T N -4.064 110.500 114.554 0.016 0.000 3.023 42 T HA 0.261 4.611 4.350 -0.000 0.000 0.253 42 T C 1.263 175.978 174.700 0.025 0.000 1.038 42 T CA 0.450 62.563 62.100 0.020 0.000 0.962 42 T CB 0.707 69.588 68.868 0.021 0.000 1.018 42 T HN 0.421 nan 8.240 nan 0.000 0.521 43 G N 1.665 110.482 108.800 0.028 0.000 2.179 43 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.260 43 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.260 43 G C -0.058 174.863 174.900 0.036 0.000 0.977 43 G CA 0.245 45.366 45.100 0.034 0.000 0.641 43 G HN 0.666 nan 8.290 nan 0.000 0.533 44 K N -0.127 120.293 120.400 0.033 0.000 2.185 44 K HA 0.620 4.940 4.320 -0.000 0.000 0.269 44 K C -0.743 175.880 176.600 0.038 0.000 0.987 44 K CA -0.953 55.356 56.287 0.036 0.000 0.865 44 K CB 2.218 34.739 32.500 0.035 0.000 1.090 44 K HN 0.101 nan 8.250 nan 0.000 0.450 45 L N 4.300 125.549 121.223 0.043 0.000 2.262 45 L HA 0.301 4.641 4.340 -0.000 0.000 0.288 45 L C -1.296 175.603 176.870 0.049 0.000 1.035 45 L CA -0.387 54.481 54.840 0.047 0.000 0.820 45 L CB 1.180 43.272 42.059 0.055 0.000 1.204 45 L HN 0.317 nan 8.230 nan 0.000 0.424 46 V N 3.876 123.819 119.914 0.048 0.000 2.525 46 V HA 0.421 4.541 4.120 -0.000 0.000 0.299 46 V C 0.212 176.338 176.094 0.053 0.000 1.034 46 V CA -0.690 61.641 62.300 0.052 0.000 0.863 46 V CB 1.740 33.595 31.823 0.054 0.000 0.999 46 V HN 0.770 nan 8.190 nan 0.000 0.423 47 S N 5.550 121.285 115.700 0.057 0.000 2.537 47 S HA 0.475 4.945 4.470 -0.000 0.000 0.286 47 S C -0.065 174.565 174.600 0.050 0.000 1.299 47 S CA -0.149 58.085 58.200 0.057 0.000 1.067 47 S CB 0.206 63.446 63.200 0.067 0.000 0.864 47 S HN 0.471 nan 8.310 nan 0.000 0.494 48 L N 1.774 123.016 121.223 0.032 0.000 2.365 48 L HA 0.486 4.826 4.340 -0.000 0.000 0.267 48 L C 0.693 177.542 176.870 -0.034 0.000 1.033 48 L CA -0.685 54.165 54.840 0.018 0.000 0.802 48 L CB 1.222 43.291 42.059 0.017 0.000 1.267 48 L HN 0.503 nan 8.230 nan 0.000 0.457 49 S N 0.271 115.938 115.700 -0.055 0.000 2.485 49 S HA 0.309 4.779 4.470 -0.000 0.000 0.312 49 S C 0.921 175.334 174.600 -0.311 0.000 1.102 49 S CA -0.198 57.914 58.200 -0.147 0.000 1.066 49 S CB 0.771 63.888 63.200 -0.138 0.000 1.102 49 S HN 0.666 nan 8.310 nan 0.000 0.519 50 A N 4.376 126.939 122.820 -0.428 0.000 1.933 50 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 50 A C 2.068 179.298 177.584 -0.589 0.000 1.175 50 A CA 1.731 53.329 52.037 -0.731 0.000 0.628 50 A CB -0.715 17.409 19.000 -1.460 0.000 0.814 50 A HN 0.753 nan 8.150 nan 0.000 0.444 51 Q N 0.438 120.014 119.800 -0.374 0.000 2.124 51 Q HA -0.191 4.148 4.340 -0.000 0.000 0.202 51 Q C 1.986 177.598 176.000 -0.646 0.000 0.977 51 Q CA 1.947 57.545 55.803 -0.341 0.000 0.850 51 Q CB -0.426 28.198 28.738 -0.190 0.000 0.901 51 Q HN 0.671 nan 8.270 nan 0.000 0.429 52 N N -0.275 117.844 118.700 -0.967 0.000 2.094 52 N HA -0.161 4.579 4.740 -0.000 0.000 0.191 52 N C 1.538 176.780 175.510 -0.447 0.000 1.023 52 N CA 1.532 54.100 53.050 -0.804 0.000 0.857 52 N CB -0.218 38.009 38.487 -0.433 0.000 1.013 52 N HN 0.377 nan 8.380 nan 0.000 0.426 53 L N -0.290 120.658 121.223 -0.458 0.000 2.005 53 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 53 L C 2.430 179.121 176.870 -0.297 0.000 1.072 53 L CA 0.747 55.310 54.840 -0.462 0.000 0.744 53 L CB -0.698 41.017 42.059 -0.574 0.000 0.895 53 L HN -0.039 nan 8.230 nan 0.000 0.433 54 V N 0.310 120.026 119.914 -0.329 0.000 2.278 54 V HA -0.338 3.782 4.120 -0.000 0.000 0.251 54 V C 2.067 178.162 176.094 0.002 0.000 1.062 54 V CA 2.175 64.442 62.300 -0.056 0.000 1.038 54 V CB -0.567 31.203 31.823 -0.089 0.000 0.646 54 V HN 0.479 nan 8.190 nan 0.000 0.447 55 D N -1.354 119.000 120.400 -0.076 0.000 2.213 55 D HA -0.046 4.594 4.640 -0.000 0.000 0.205 55 D C 1.910 178.194 176.300 -0.027 0.000 0.961 55 D CA 1.463 55.463 54.000 0.000 0.000 0.853 55 D CB -0.084 40.779 40.800 0.106 0.000 0.967 55 D HN 0.521 nan 8.370 nan 0.000 0.496 56 c N -0.617 117.877 118.600 -0.176 0.000 2.628 56 c HA 0.203 4.773 4.570 -0.000 0.000 0.393 56 c C 1.460 175.254 174.090 -0.494 0.000 1.328 56 c CA -0.507 55.661 56.329 -0.268 0.000 2.079 56 c CB -0.091 42.243 42.510 -0.293 0.000 2.663 56 c HN 0.119 nan 8.230 nan 0.000 0.557 57 S N 2.024 117.287 115.700 -0.729 0.000 3.483 57 S HA 0.315 4.785 4.470 -0.000 0.000 0.274 57 S C 0.728 175.313 174.600 -0.024 0.000 1.289 57 S CA 0.271 58.170 58.200 -0.502 0.000 0.938 57 S CB -0.517 62.360 63.200 -0.538 0.000 1.453 57 S HN 0.732 nan 8.310 nan 0.000 0.494 58 T N 2.035 116.662 114.554 0.121 0.000 1.744 58 T HA 0.383 4.733 4.350 -0.000 0.000 0.186 58 T C 1.063 175.811 174.700 0.080 0.000 0.723 58 T CA -0.289 61.849 62.100 0.063 0.000 1.264 58 T CB -0.411 68.480 68.868 0.038 0.000 3.334 58 T HN 0.320 nan 8.240 nan 0.000 0.421 59 E N 0.923 121.142 120.200 0.032 0.000 2.150 59 E HA 0.040 4.390 4.350 -0.000 0.000 0.193 59 E C 2.076 178.645 176.600 -0.050 0.000 0.985 59 E CA 0.754 57.146 56.400 -0.013 0.000 0.814 59 E CB -0.220 29.468 29.700 -0.019 0.000 0.752 59 E HN 0.588 nan 8.360 nan 0.000 0.466 60 K N -0.000 120.343 120.400 -0.095 0.000 2.211 60 K HA -0.160 4.160 4.320 -0.000 0.000 0.204 60 K C 0.560 176.865 176.600 -0.493 0.000 1.047 60 K CA 1.149 57.243 56.287 -0.320 0.000 0.935 60 K CB 0.002 32.222 32.500 -0.468 0.000 0.728 60 K HN 0.240 nan 8.250 nan 0.000 0.452 61 Y N -0.596 119.709 120.300 0.008 0.000 2.524 61 Y HA 0.250 4.800 4.550 -0.000 0.000 0.266 61 Y C 1.126 177.038 175.900 0.019 0.000 1.180 61 Y CA 0.138 58.246 58.100 0.013 0.000 1.244 61 Y CB 0.897 39.370 38.460 0.023 0.000 1.125 61 Y HN 0.226 nan 8.280 nan 0.000 0.524 62 G N 0.746 109.589 108.800 0.071 0.000 2.179 62 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.257 62 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.257 62 G C -0.132 174.764 174.900 -0.007 0.000 1.010 62 G CA 0.135 45.291 45.100 0.093 0.000 0.736 62 G HN 0.313 nan 8.290 nan 0.000 0.513 63 N N -0.207 118.417 118.700 -0.126 0.000 2.443 63 N HA 0.607 5.347 4.740 -0.000 0.000 0.293 63 N C 0.528 175.856 175.510 -0.302 0.000 1.159 63 N CA -0.492 52.302 53.050 -0.427 0.000 0.904 63 N CB 1.229 39.357 38.487 -0.599 0.000 1.214 63 N HN 0.256 nan 8.380 nan 0.000 0.513 64 K N 0.398 120.574 120.400 -0.373 0.000 2.826 64 K HA 0.272 4.592 4.320 -0.000 0.000 0.206 64 K C 0.672 177.224 176.600 -0.080 0.000 1.116 64 K CA -0.327 55.849 56.287 -0.185 0.000 1.045 64 K CB 0.638 33.027 32.500 -0.184 0.000 0.758 64 K HN 0.815 nan 8.250 nan 0.000 0.465 65 G N 1.233 110.046 108.800 0.021 0.000 2.629 65 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.313 65 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.313 65 G C 1.021 176.087 174.900 0.276 0.000 1.217 65 G CA 0.503 45.729 45.100 0.210 0.000 0.994 65 G HN 0.376 nan 8.290 nan 0.000 0.549 66 c N 1.611 120.305 118.600 0.156 0.000 2.511 66 c HA 0.174 4.744 4.570 -0.000 0.000 0.277 66 c C 1.901 176.051 174.090 0.100 0.000 1.451 66 c CA 0.868 57.285 56.329 0.146 0.000 1.735 66 c CB -1.349 41.210 42.510 0.082 0.000 1.704 66 c HN 0.532 nan 8.230 nan 0.000 0.571 67 N N 0.792 119.517 118.700 0.041 0.000 2.279 67 N HA 0.313 5.053 4.740 -0.000 0.000 0.226 67 N C 0.675 176.120 175.510 -0.109 0.000 1.126 67 N CA 0.819 53.853 53.050 -0.026 0.000 0.846 67 N CB 0.394 38.850 38.487 -0.052 0.000 1.050 67 N HN 0.606 nan 8.380 nan 0.000 0.502 68 G N -1.325 107.417 108.800 -0.097 0.000 2.612 68 G HA2 0.292 4.252 3.960 -0.000 0.000 0.686 68 G HA3 0.292 4.252 3.960 -0.000 0.000 0.686 68 G C -0.347 173.902 174.900 -1.086 0.000 1.274 68 G CA -0.603 44.273 45.100 -0.374 0.000 0.849 68 G HN 0.517 nan 8.290 nan 0.000 0.595 69 G N -1.574 106.214 108.800 -1.687 0.000 2.489 69 G HA2 0.765 4.725 3.960 -0.000 0.000 0.305 69 G HA3 0.765 4.725 3.960 -0.000 0.000 0.305 69 G C -1.598 172.481 174.900 -1.368 0.000 1.311 69 G CA -0.467 43.425 45.100 -2.014 0.000 0.813 69 G HN 1.131 nan 8.290 nan 0.000 0.480 70 F N 0.085 119.675 119.950 -0.601 0.000 2.495 70 F HA 0.553 5.080 4.527 -0.000 0.000 0.327 70 F C 1.408 177.108 175.800 -0.167 0.000 1.103 70 F CA -0.886 56.946 58.000 -0.280 0.000 0.949 70 F CB 2.296 41.143 39.000 -0.255 0.000 1.142 70 F HN 0.282 nan 8.300 nan 0.000 0.457 71 M N 0.478 120.072 119.600 -0.009 0.000 2.117 71 M HA -0.130 4.350 4.480 -0.000 0.000 0.262 71 M C 2.253 178.103 176.300 -0.751 0.000 1.065 71 M CA 2.109 57.183 55.300 -0.376 0.000 1.114 71 M CB -0.891 31.517 32.600 -0.321 0.000 1.361 71 M HN 0.809 nan 8.290 nan 0.000 0.408 72 T N -2.347 111.971 114.554 -0.393 0.000 2.652 72 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 72 T C 1.904 176.281 174.700 -0.539 0.000 1.039 72 T CA 2.072 63.838 62.100 -0.556 0.000 1.153 72 T CB -1.467 67.247 68.868 -0.257 0.000 0.863 72 T HN 0.557 nan 8.240 nan 0.000 0.428 73 T N 0.349 114.787 114.554 -0.195 0.000 2.951 73 T HA 0.288 4.638 4.350 -0.000 0.000 0.268 73 T C 2.307 176.964 174.700 -0.072 0.000 1.073 73 T CA 0.914 63.016 62.100 0.004 0.000 1.134 73 T CB -0.762 68.210 68.868 0.174 0.000 0.884 73 T HN 0.524 nan 8.240 nan 0.000 0.479 74 A N 1.438 124.170 122.820 -0.147 0.000 1.883 74 A HA 0.063 4.383 4.320 -0.000 0.000 0.217 74 A C 1.983 179.484 177.584 -0.138 0.000 1.186 74 A CA 1.521 53.470 52.037 -0.146 0.000 0.624 74 A CB -1.149 17.755 19.000 -0.159 0.000 0.822 74 A HN 0.492 nan 8.150 nan 0.000 0.444 75 F N -0.323 119.532 119.950 -0.158 0.000 2.134 75 F HA -0.149 4.378 4.527 -0.000 0.000 0.299 75 F C 2.539 178.298 175.800 -0.068 0.000 1.097 75 F CA 1.520 59.428 58.000 -0.153 0.000 1.264 75 F CB -1.114 37.707 39.000 -0.300 0.000 1.001 75 F HN 0.281 nan 8.300 nan 0.000 0.479 76 Q N -0.337 119.534 119.800 0.119 0.000 2.084 76 Q HA -0.254 4.086 4.340 -0.000 0.000 0.202 76 Q C 2.158 178.207 176.000 0.082 0.000 0.978 76 Q CA 1.744 57.684 55.803 0.228 0.000 0.844 76 Q CB -0.927 28.025 28.738 0.357 0.000 0.898 76 Q HN 0.539 nan 8.270 nan 0.000 0.426 77 Y N 0.073 120.122 120.300 -0.417 0.000 2.128 77 Y HA -0.219 4.331 4.550 -0.000 0.000 0.284 77 Y C 1.701 177.447 175.900 -0.257 0.000 1.154 77 Y CA 2.004 59.685 58.100 -0.699 0.000 1.149 77 Y CB -0.288 37.534 38.460 -1.062 0.000 0.976 77 Y HN 0.174 nan 8.280 nan 0.000 0.505 78 I N -0.125 120.280 120.570 -0.275 0.000 2.226 78 I HA -0.322 3.848 4.170 -0.000 0.000 0.245 78 I C 2.318 178.301 176.117 -0.222 0.000 1.100 78 I CA 1.578 62.706 61.300 -0.287 0.000 1.374 78 I CB -0.439 37.554 38.000 -0.012 0.000 1.057 78 I HN 0.272 nan 8.210 nan 0.000 0.413 79 I N 0.763 121.286 120.570 -0.080 0.000 2.113 79 I HA -0.318 3.852 4.170 -0.000 0.000 0.238 79 I C 2.168 178.241 176.117 -0.074 0.000 1.070 79 I CA 1.562 62.844 61.300 -0.029 0.000 1.332 79 I CB -0.523 37.516 38.000 0.065 0.000 1.044 79 I HN 0.217 nan 8.210 nan 0.000 0.402 80 D N 0.481 120.841 120.400 -0.068 0.000 2.117 80 D HA -0.208 4.432 4.640 -0.000 0.000 0.197 80 D C 1.849 178.056 176.300 -0.155 0.000 0.987 80 D CA 1.366 55.340 54.000 -0.042 0.000 0.829 80 D CB -0.621 40.237 40.800 0.097 0.000 0.961 80 D HN 0.252 nan 8.370 nan 0.000 0.460 81 N N 0.580 119.044 118.700 -0.393 0.000 2.512 81 N HA -0.111 4.629 4.740 -0.000 0.000 0.183 81 N C -0.148 175.175 175.510 -0.312 0.000 1.073 81 N CA 0.359 53.108 53.050 -0.503 0.000 0.911 81 N CB 0.031 37.833 38.487 -1.141 0.000 0.964 81 N HN 0.003 nan 8.380 nan 0.000 0.447 82 K N -1.913 118.361 120.400 -0.210 0.000 3.088 82 K HA -0.163 4.157 4.320 -0.000 0.000 0.273 82 K C -0.052 176.511 176.600 -0.061 0.000 1.111 82 K CA 0.546 56.776 56.287 -0.095 0.000 0.803 82 K CB -1.855 30.626 32.500 -0.032 0.000 1.226 82 K HN 0.451 nan 8.250 nan 0.000 0.485 83 G N 0.038 108.747 108.800 -0.152 0.000 2.340 83 G HA2 0.482 4.442 3.960 -0.000 0.000 0.298 83 G HA3 0.482 4.442 3.960 -0.000 0.000 0.298 83 G C -1.904 172.937 174.900 -0.099 0.000 1.498 83 G CA -0.672 44.414 45.100 -0.022 0.000 0.847 83 G HN 0.128 nan 8.290 nan 0.000 0.594 84 I N 0.424 121.063 120.570 0.115 0.000 2.619 84 I HA 0.434 4.604 4.170 -0.000 0.000 0.292 84 I C -1.063 175.241 176.117 0.311 0.000 1.100 84 I CA -0.971 60.447 61.300 0.197 0.000 1.043 84 I CB 1.998 40.057 38.000 0.099 0.000 1.239 84 I HN 0.463 nan 8.210 nan 0.000 0.420 85 D N 4.576 125.223 120.400 0.411 0.000 2.360 85 D HA 0.182 4.822 4.640 -0.000 0.000 0.242 85 D C 0.069 176.490 176.300 0.202 0.000 1.184 85 D CA 0.120 54.314 54.000 0.323 0.000 0.930 85 D CB 1.310 42.348 40.800 0.396 0.000 1.161 85 D HN 0.587 nan 8.370 nan 0.000 0.447 86 S N -0.202 115.605 115.700 0.179 0.000 2.584 86 S HA -0.040 4.430 4.470 -0.000 0.000 0.270 86 S C 0.903 175.570 174.600 0.112 0.000 1.346 86 S CA -0.470 57.804 58.200 0.124 0.000 1.018 86 S CB 1.190 64.462 63.200 0.119 0.000 0.899 86 S HN 0.450 nan 8.310 nan 0.000 0.542 87 D N 1.879 122.326 120.400 0.079 0.000 2.117 87 D HA -0.077 4.563 4.640 -0.000 0.000 0.197 87 D C 2.062 178.416 176.300 0.090 0.000 0.987 87 D CA 1.665 55.711 54.000 0.077 0.000 0.829 87 D CB -0.535 40.307 40.800 0.069 0.000 0.961 87 D HN 0.710 nan 8.370 nan 0.000 0.460 88 A N 0.013 122.875 122.820 0.070 0.000 1.940 88 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 88 A C 2.328 179.914 177.584 0.003 0.000 1.176 88 A CA 2.449 54.512 52.037 0.044 0.000 0.631 88 A CB -0.928 18.096 19.000 0.040 0.000 0.814 88 A HN 0.394 nan 8.150 nan 0.000 0.446 89 S N -3.373 112.320 115.700 -0.011 0.000 2.470 89 S HA 0.038 4.508 4.470 -0.000 0.000 0.225 89 S C 0.483 175.044 174.600 -0.065 0.000 1.006 89 S CA 0.666 58.768 58.200 -0.164 0.000 0.934 89 S CB -0.152 62.905 63.200 -0.238 0.000 0.778 89 S HN 0.528 nan 8.310 nan 0.000 0.517 90 Y N 3.078 123.340 120.300 -0.063 0.000 2.535 90 Y HA 0.502 5.052 4.550 -0.000 0.000 0.351 90 Y C -2.949 172.957 175.900 0.010 0.000 1.050 90 Y CA -3.567 54.518 58.100 -0.025 0.000 1.168 90 Y CB 0.836 39.308 38.460 0.020 0.000 1.116 90 Y HN 0.139 nan 8.280 nan 0.000 0.654 91 P HA 0.017 nan 4.420 nan 0.000 0.272 91 P C -0.867 176.558 177.300 0.208 0.000 1.230 91 P CA 0.071 63.280 63.100 0.182 0.000 0.788 91 P CB 1.181 32.950 31.700 0.115 0.000 0.949 92 Y N 2.085 122.426 120.300 0.069 0.000 2.336 92 Y HA 0.174 4.724 4.550 -0.000 0.000 0.335 92 Y C 1.106 177.055 175.900 0.083 0.000 1.046 92 Y CA 0.176 58.306 58.100 0.051 0.000 1.198 92 Y CB 0.816 39.334 38.460 0.097 0.000 1.182 92 Y HN 0.185 nan 8.280 nan 0.000 0.502 93 K N 4.692 124.793 120.400 -0.499 0.000 2.402 93 K HA 0.328 4.648 4.320 -0.000 0.000 0.204 93 K C 0.494 176.780 176.600 -0.524 0.000 1.056 93 K CA 0.408 56.477 56.287 -0.364 0.000 1.069 93 K CB 0.379 32.781 32.500 -0.163 0.000 0.888 93 K HN 0.800 nan 8.250 nan 0.000 0.546 94 A N 2.285 124.424 122.820 -1.136 0.000 2.745 94 A HA -0.217 4.103 4.320 -0.000 0.000 0.296 94 A C 0.230 177.673 177.584 -0.235 0.000 1.500 94 A CA 1.627 53.292 52.037 -0.620 0.000 0.766 94 A CB -2.229 16.635 19.000 -0.227 0.000 1.030 94 A HN 0.599 nan 8.150 nan 0.000 0.489 95 M N -2.636 116.838 119.600 -0.210 0.000 2.682 95 M HA 0.688 5.168 4.480 -0.000 0.000 0.272 95 M C -1.415 174.855 176.300 -0.049 0.000 1.232 95 M CA -0.947 54.302 55.300 -0.085 0.000 0.849 95 M CB 1.039 33.597 32.600 -0.070 0.000 1.695 95 M HN 0.052 nan 8.290 nan 0.000 0.481 96 D N 2.302 122.695 120.400 -0.011 0.000 2.345 96 D HA 0.383 5.023 4.640 -0.000 0.000 0.247 96 D C -0.790 175.517 176.300 0.012 0.000 1.108 96 D CA 0.314 54.319 54.000 0.010 0.000 0.894 96 D CB 1.208 42.018 40.800 0.017 0.000 1.203 96 D HN 0.575 nan 8.370 nan 0.000 0.430 97 Q N 0.532 120.352 119.800 0.033 0.000 2.553 97 Q HA 0.348 4.688 4.340 -0.000 0.000 0.293 97 Q C -0.777 175.261 176.000 0.063 0.000 1.038 97 Q CA -1.086 54.746 55.803 0.047 0.000 0.777 97 Q CB 1.917 30.697 28.738 0.071 0.000 1.487 97 Q HN 0.034 nan 8.270 nan 0.000 0.426 98 K N 0.497 120.932 120.400 0.058 0.000 2.355 98 K HA 0.127 4.447 4.320 -0.000 0.000 0.270 98 K C -0.656 176.010 176.600 0.109 0.000 1.003 98 K CA -0.230 56.097 56.287 0.067 0.000 0.957 98 K CB 0.686 33.214 32.500 0.047 0.000 0.939 98 K HN 0.682 nan 8.250 nan 0.000 0.482 99 c N 4.538 123.214 118.600 0.126 0.000 2.638 99 c HA 0.075 4.645 4.570 -0.000 0.000 0.410 99 c C 0.223 174.424 174.090 0.185 0.000 1.404 99 c CA 0.081 56.528 56.329 0.197 0.000 1.651 99 c CB -1.288 41.335 42.510 0.188 0.000 2.495 99 c HN 0.803 nan 8.230 nan 0.000 0.606 100 Q N 3.935 123.858 119.800 0.205 0.000 2.211 100 Q HA 0.146 4.486 4.340 -0.000 0.000 0.301 100 Q C -0.702 175.294 176.000 -0.006 0.000 0.884 100 Q CA -0.268 55.505 55.803 -0.049 0.000 1.115 100 Q CB 0.374 28.887 28.738 -0.375 0.000 1.217 100 Q HN 0.880 nan 8.270 nan 0.000 0.451 101 Y N 1.637 122.061 120.300 0.206 0.000 2.526 101 Y HA 0.079 4.629 4.550 -0.000 0.000 0.330 101 Y C -0.435 175.558 175.900 0.155 0.000 1.156 101 Y CA 0.085 58.350 58.100 0.274 0.000 1.419 101 Y CB 0.560 39.206 38.460 0.311 0.000 1.250 101 Y HN 0.016 nan 8.280 nan 0.000 0.540 102 D N 3.803 123.815 120.400 -0.646 0.000 2.505 102 D HA 0.130 4.769 4.640 -0.000 0.000 0.250 102 D C 0.583 176.439 176.300 -0.741 0.000 1.164 102 D CA 0.008 53.706 54.000 -0.503 0.000 0.870 102 D CB 1.433 42.192 40.800 -0.068 0.000 1.160 102 D HN 0.674 nan 8.370 nan 0.000 0.549 103 S N 3.432 118.723 115.700 -0.682 0.000 2.440 103 S HA -0.238 4.231 4.470 -0.000 0.000 0.238 103 S C 1.756 176.243 174.600 -0.189 0.000 1.010 103 S CA 0.907 58.929 58.200 -0.295 0.000 0.972 103 S CB -0.071 63.125 63.200 -0.006 0.000 0.774 103 S HN 0.565 nan 8.310 nan 0.000 0.501 104 K N 0.637 120.881 120.400 -0.259 0.000 2.113 104 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 104 K C 0.594 176.879 176.600 -0.525 0.000 1.047 104 K CA 1.624 57.661 56.287 -0.415 0.000 0.928 104 K CB -0.255 31.890 32.500 -0.591 0.000 0.716 104 K HN 0.596 nan 8.250 nan 0.000 0.446 105 Y N 0.474 120.720 120.300 -0.090 0.000 2.607 105 Y HA 0.226 4.776 4.550 -0.000 0.000 0.266 105 Y C 0.096 176.007 175.900 0.018 0.000 1.178 105 Y CA -0.605 57.477 58.100 -0.030 0.000 1.226 105 Y CB 0.148 38.594 38.460 -0.025 0.000 1.144 105 Y HN -0.058 nan 8.280 nan 0.000 0.528 106 R N 1.317 121.877 120.500 0.101 0.000 2.523 106 R HA 0.105 4.445 4.340 -0.000 0.000 0.281 106 R C 0.727 177.106 176.300 0.132 0.000 0.969 106 R CA 0.858 57.056 56.100 0.164 0.000 1.093 106 R CB 0.557 30.946 30.300 0.150 0.000 0.917 106 R HN 0.396 nan 8.270 nan 0.000 0.408 107 A N 3.422 126.326 122.820 0.141 0.000 2.287 107 A HA 0.432 4.752 4.320 -0.000 0.000 0.214 107 A C -0.059 177.572 177.584 0.079 0.000 1.228 107 A CA 0.642 52.741 52.037 0.103 0.000 0.939 107 A CB 0.606 19.670 19.000 0.107 0.000 0.992 107 A HN 0.796 nan 8.150 nan 0.000 0.502 108 A N -1.141 121.730 122.820 0.084 0.000 2.599 108 A HA 0.704 5.024 4.320 -0.000 0.000 0.290 108 A C -0.311 177.303 177.584 0.051 0.000 1.101 108 A CA 0.205 52.276 52.037 0.057 0.000 0.674 108 A CB 0.363 19.391 19.000 0.046 0.000 1.277 108 A HN 0.803 nan 8.150 nan 0.000 0.419 109 T N -2.754 111.817 114.554 0.027 0.000 2.888 109 T HA 0.711 5.061 4.350 -0.000 0.000 0.288 109 T C -0.702 173.998 174.700 0.000 0.000 1.063 109 T CA -0.574 61.531 62.100 0.010 0.000 1.010 109 T CB 1.246 70.118 68.868 0.007 0.000 1.214 109 T HN 1.955 nan 8.240 nan 0.000 0.533 110 C N 1.460 120.755 119.300 -0.009 0.000 2.551 110 C HA 0.718 5.178 4.460 -0.000 0.000 0.332 110 C C 1.468 176.455 174.990 -0.005 0.000 1.139 110 C CA 0.216 59.229 59.018 -0.008 0.000 1.328 110 C CB 0.712 28.462 27.740 0.015 0.000 1.903 110 C HN 1.128 nan 8.230 nan 0.000 0.459 111 S N 3.403 119.096 115.700 -0.013 0.000 2.475 111 S HA 0.242 4.712 4.470 -0.000 0.000 0.224 111 S C 0.220 174.812 174.600 -0.013 0.000 1.042 111 S CA 0.091 58.285 58.200 -0.011 0.000 0.935 111 S CB -0.062 63.128 63.200 -0.017 0.000 0.801 111 S HN 0.935 nan 8.310 nan 0.000 0.509 112 K N -0.548 119.838 120.400 -0.025 0.000 2.607 112 K HA 0.538 4.858 4.320 -0.000 0.000 0.287 112 K C -1.782 174.783 176.600 -0.058 0.000 0.996 112 K CA -1.147 55.104 56.287 -0.060 0.000 0.876 112 K CB 0.918 33.349 32.500 -0.114 0.000 1.496 112 K HN 0.280 nan 8.250 nan 0.000 0.415 113 Y N -2.029 118.159 120.300 -0.187 0.000 2.615 113 Y HA 0.739 5.289 4.550 -0.000 0.000 0.341 113 Y C -1.441 174.271 175.900 -0.313 0.000 1.089 113 Y CA -0.905 56.998 58.100 -0.329 0.000 1.049 113 Y CB 2.309 40.617 38.460 -0.253 0.000 1.296 113 Y HN 0.581 nan 8.280 nan 0.000 0.470 114 T N 1.795 116.111 114.554 -0.397 0.000 2.881 114 T HA 0.373 4.723 4.350 -0.000 0.000 0.290 114 T C -1.242 173.357 174.700 -0.169 0.000 1.000 114 T CA -0.857 60.984 62.100 -0.431 0.000 0.978 114 T CB 1.518 69.963 68.868 -0.704 0.000 0.997 114 T HN 0.661 nan 8.240 nan 0.000 0.443 115 E N 2.308 122.497 120.200 -0.017 0.000 2.191 115 E HA 0.516 4.866 4.350 -0.000 0.000 0.278 115 E C -0.465 176.187 176.600 0.086 0.000 0.972 115 E CA -0.660 55.803 56.400 0.104 0.000 0.804 115 E CB 1.508 31.303 29.700 0.158 0.000 1.110 115 E HN 0.410 nan 8.360 nan 0.000 0.394 116 L N 3.806 125.100 121.223 0.118 0.000 2.375 116 L HA 0.464 4.804 4.340 -0.000 0.000 0.268 116 L C -1.956 174.964 176.870 0.083 0.000 1.058 116 L CA -2.253 52.648 54.840 0.101 0.000 0.803 116 L CB 0.571 42.693 42.059 0.105 0.000 1.212 116 L HN 0.335 nan 8.230 nan 0.000 0.451 117 P HA -0.046 nan 4.420 nan 0.000 0.271 117 P C -0.893 176.436 177.300 0.049 0.000 1.216 117 P CA -0.170 62.976 63.100 0.076 0.000 0.776 117 P CB 0.316 32.056 31.700 0.066 0.000 0.881 118 Y N 2.183 122.451 120.300 -0.055 0.000 2.802 118 Y HA 0.192 4.742 4.550 -0.000 0.000 0.333 118 Y C 1.710 177.542 175.900 -0.113 0.000 1.244 118 Y CA 1.976 59.987 58.100 -0.148 0.000 1.558 118 Y CB -0.482 37.886 38.460 -0.153 0.000 1.233 118 Y HN 0.857 nan 8.280 nan 0.000 0.547 119 G N 4.771 113.190 108.800 -0.635 0.000 2.179 119 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.260 119 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.260 119 G C 0.316 175.130 174.900 -0.142 0.000 0.977 119 G CA -0.026 44.824 45.100 -0.416 0.000 0.641 119 G HN 0.567 nan 8.290 nan 0.000 0.533 120 R N 1.000 121.448 120.500 -0.086 0.000 2.429 120 R HA 0.274 4.614 4.340 -0.000 0.000 0.302 120 R C 1.162 177.473 176.300 0.018 0.000 1.268 120 R CA 0.007 56.102 56.100 -0.008 0.000 1.090 120 R CB 0.255 30.564 30.300 0.015 0.000 1.102 120 R HN 0.609 nan 8.270 nan 0.000 0.522 121 E N 1.112 121.358 120.200 0.077 0.000 2.274 121 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 121 E C 1.077 177.814 176.600 0.229 0.000 0.996 121 E CA 1.136 57.674 56.400 0.230 0.000 0.840 121 E CB 0.311 30.223 29.700 0.354 0.000 0.772 121 E HN 0.557 nan 8.360 nan 0.000 0.491 122 D N 0.554 121.016 120.400 0.104 0.000 2.117 122 D HA -0.133 4.507 4.640 -0.000 0.000 0.198 122 D C 1.982 178.320 176.300 0.063 0.000 0.982 122 D CA 0.842 54.875 54.000 0.055 0.000 0.828 122 D CB -0.485 40.329 40.800 0.024 0.000 0.967 122 D HN 0.078 nan 8.370 nan 0.000 0.464 123 V N 0.726 120.678 119.914 0.063 0.000 2.427 123 V HA -0.169 3.950 4.120 -0.000 0.000 0.248 123 V C 2.627 178.768 176.094 0.078 0.000 1.051 123 V CA 1.059 63.398 62.300 0.064 0.000 1.048 123 V CB -0.623 31.234 31.823 0.057 0.000 0.666 123 V HN 0.124 nan 8.190 nan 0.000 0.456 124 L N 0.655 121.918 121.223 0.066 0.000 2.012 124 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 124 L C 2.435 179.402 176.870 0.162 0.000 1.073 124 L CA 2.244 57.100 54.840 0.027 0.000 0.748 124 L CB -0.831 41.109 42.059 -0.200 0.000 0.891 124 L HN 0.274 nan 8.230 nan 0.000 0.431 125 K N -0.768 119.805 120.400 0.288 0.000 2.044 125 K HA -0.261 4.059 4.320 -0.000 0.000 0.210 125 K C 2.195 178.874 176.600 0.130 0.000 1.049 125 K CA 1.750 58.121 56.287 0.139 0.000 0.927 125 K CB -0.311 32.072 32.500 -0.196 0.000 0.713 125 K HN 0.408 nan 8.250 nan 0.000 0.443 126 E N 0.486 120.743 120.200 0.095 0.000 2.058 126 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 126 E C 1.751 178.417 176.600 0.109 0.000 0.997 126 E CA 1.488 57.946 56.400 0.097 0.000 0.801 126 E CB -0.151 29.590 29.700 0.069 0.000 0.746 126 E HN 0.422 nan 8.360 nan 0.000 0.450 127 A N 0.569 123.439 122.820 0.084 0.000 1.898 127 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 127 A C 2.572 180.167 177.584 0.019 0.000 1.181 127 A CA 1.458 53.479 52.037 -0.027 0.000 0.620 127 A CB -0.609 18.368 19.000 -0.038 0.000 0.819 127 A HN 0.193 nan 8.150 nan 0.000 0.442 128 V N -0.135 119.899 119.914 0.199 0.000 2.358 128 V HA -0.224 3.895 4.120 -0.000 0.000 0.246 128 V C 3.027 179.449 176.094 0.547 0.000 1.047 128 V CA 1.877 64.415 62.300 0.398 0.000 1.035 128 V CB -1.187 30.973 31.823 0.562 0.000 0.658 128 V HN 0.605 nan 8.190 nan 0.000 0.452 129 A N 0.318 123.404 122.820 0.444 0.000 1.898 129 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 129 A C 1.997 179.752 177.584 0.284 0.000 1.181 129 A CA 2.058 54.283 52.037 0.314 0.000 0.620 129 A CB -0.435 18.731 19.000 0.276 0.000 0.819 129 A HN 0.585 nan 8.150 nan 0.000 0.442 130 N N -1.382 117.443 118.700 0.209 0.000 2.322 130 N HA 0.067 4.807 4.740 -0.000 0.000 0.181 130 N C 1.273 176.834 175.510 0.086 0.000 1.088 130 N CA 0.600 53.734 53.050 0.140 0.000 0.885 130 N CB 0.296 38.830 38.487 0.077 0.000 1.013 130 N HN 0.348 nan 8.380 nan 0.000 0.472 131 K N -0.350 120.039 120.400 -0.019 0.000 2.325 131 K HA 0.380 4.700 4.320 -0.000 0.000 0.203 131 K C 1.019 177.422 176.600 -0.328 0.000 1.128 131 K CA 0.556 56.693 56.287 -0.249 0.000 0.931 131 K CB 1.011 33.072 32.500 -0.732 0.000 1.125 131 K HN 0.159 nan 8.250 nan 0.000 0.487 132 G N 1.280 109.882 108.800 -0.331 0.000 2.369 132 G HA2 0.015 3.975 3.960 -0.000 0.000 0.295 132 G HA3 0.015 3.975 3.960 -0.000 0.000 0.295 132 G C -3.148 171.451 174.900 -0.503 0.000 1.298 132 G CA -1.170 43.413 45.100 -0.861 0.000 0.940 132 G HN -0.234 nan 8.290 nan 0.000 0.536 133 P HA 0.346 nan 4.420 nan 0.000 0.265 133 P C -0.204 177.068 177.300 -0.046 0.000 1.187 133 P CA -0.048 62.962 63.100 -0.151 0.000 0.766 133 P CB 0.903 32.528 31.700 -0.125 0.000 0.820 134 V N 3.425 123.367 119.914 0.047 0.000 2.448 134 V HA 0.211 4.331 4.120 -0.000 0.000 0.295 134 V C 0.224 176.375 176.094 0.096 0.000 1.025 134 V CA -0.475 61.886 62.300 0.101 0.000 0.859 134 V CB 1.815 33.689 31.823 0.085 0.000 0.988 134 V HN 0.436 nan 8.190 nan 0.000 0.431 135 S N 3.761 119.560 115.700 0.164 0.000 2.533 135 S HA 0.499 4.969 4.470 -0.000 0.000 0.282 135 S C -0.059 174.586 174.600 0.076 0.000 1.304 135 S CA -0.344 57.932 58.200 0.126 0.000 1.063 135 S CB 0.971 64.296 63.200 0.209 0.000 0.881 135 S HN 0.930 nan 8.310 nan 0.000 0.493 136 V N 0.419 120.336 119.914 0.005 0.000 3.159 136 V HA 1.024 5.144 4.120 -0.000 0.000 0.308 136 V C 0.049 176.127 176.094 -0.028 0.000 1.190 136 V CA -1.009 61.282 62.300 -0.014 0.000 1.037 136 V CB 1.649 33.410 31.823 -0.102 0.000 1.060 136 V HN 0.822 nan 8.190 nan 0.000 0.437 137 G N 0.258 109.073 108.800 0.025 0.000 2.400 137 G HA2 0.779 4.739 3.960 -0.000 0.000 0.333 137 G HA3 0.779 4.739 3.960 -0.000 0.000 0.333 137 G C -0.615 174.276 174.900 -0.016 0.000 1.143 137 G CA -0.237 44.876 45.100 0.021 0.000 0.914 137 G HN 1.920 nan 8.290 nan 0.000 0.480 138 V N -1.162 118.722 119.914 -0.050 0.000 3.130 138 V HA 0.697 4.817 4.120 -0.000 0.000 0.310 138 V C -1.178 174.883 176.094 -0.054 0.000 1.158 138 V CA -1.289 60.976 62.300 -0.058 0.000 1.029 138 V CB 2.216 33.992 31.823 -0.079 0.000 1.057 138 V HN 0.561 nan 8.190 nan 0.000 0.436 139 D N 1.903 122.278 120.400 -0.041 0.000 2.393 139 D HA 0.628 5.268 4.640 -0.000 0.000 0.232 139 D C 0.558 176.810 176.300 -0.081 0.000 1.192 139 D CA 0.357 54.356 54.000 -0.002 0.000 0.882 139 D CB 1.253 42.110 40.800 0.094 0.000 1.038 139 D HN 0.992 nan 8.370 nan 0.000 0.499 140 A N 4.529 127.184 122.820 -0.274 0.000 2.465 140 A HA 0.121 4.441 4.320 -0.000 0.000 0.255 140 A C 1.407 178.925 177.584 -0.110 0.000 1.274 140 A CA -0.397 51.229 52.037 -0.684 0.000 0.920 140 A CB -0.108 18.086 19.000 -1.343 0.000 1.033 140 A HN 0.478 nan 8.150 nan 0.000 0.516 141 R N 1.582 122.053 120.500 -0.048 0.000 4.609 141 R HA 0.136 4.476 4.340 -0.000 0.000 0.235 141 R C -0.946 175.075 176.300 -0.466 0.000 1.836 141 R CA 0.101 56.108 56.100 -0.154 0.000 1.564 141 R CB -0.500 29.661 30.300 -0.233 0.000 1.382 141 R HN 0.524 nan 8.270 nan 0.000 0.776 142 H N -1.211 118.047 119.070 0.312 0.000 2.947 142 H HA 0.149 4.705 4.556 -0.000 0.000 0.354 142 H C -2.170 173.430 175.328 0.454 0.000 1.085 142 H CA -1.990 54.248 56.048 0.317 0.000 1.253 142 H CB 2.134 32.080 29.762 0.306 0.000 1.757 142 H HN -0.013 nan 8.280 nan 0.000 0.523 143 P HA -0.225 nan 4.420 nan 0.000 0.217 143 P C 1.624 179.215 177.300 0.485 0.000 1.151 143 P CA 2.131 65.461 63.100 0.384 0.000 0.849 143 P CB 0.221 32.058 31.700 0.229 0.000 0.787 144 S N -1.768 114.224 115.700 0.487 0.000 2.400 144 S HA -0.215 4.255 4.470 -0.000 0.000 0.232 144 S C 1.898 176.861 174.600 0.605 0.000 1.025 144 S CA 0.875 59.387 58.200 0.520 0.000 0.993 144 S CB -1.754 61.752 63.200 0.509 0.000 0.808 144 S HN 0.065 nan 8.310 nan 0.000 0.478 145 F N 1.554 121.774 119.950 0.450 0.000 2.084 145 F HA 0.067 4.594 4.527 -0.000 0.000 0.296 145 F C 1.865 177.846 175.800 0.302 0.000 1.111 145 F CA 1.377 59.435 58.000 0.098 0.000 1.224 145 F CB -0.413 38.601 39.000 0.024 0.000 0.991 145 F HN 0.156 nan 8.300 nan 0.000 0.471 146 F N 0.287 120.619 119.950 0.637 0.000 2.216 146 F HA -0.168 4.359 4.527 -0.000 0.000 0.300 146 F C 1.840 177.886 175.800 0.409 0.000 1.085 146 F CA 1.141 59.498 58.000 0.595 0.000 1.326 146 F CB -0.537 38.666 39.000 0.338 0.000 1.027 146 F HN -0.081 nan 8.300 nan 0.000 0.497 147 L N -1.287 120.211 121.223 0.458 0.000 2.611 147 L HA 0.020 4.360 4.340 -0.000 0.000 0.229 147 L C 0.084 177.043 176.870 0.149 0.000 1.137 147 L CA -0.400 54.600 54.840 0.266 0.000 0.901 147 L CB -0.856 41.341 42.059 0.230 0.000 1.098 147 L HN 0.067 nan 8.230 nan 0.000 0.456 148 Y N 1.407 121.691 120.300 -0.027 0.000 2.610 148 Y HA -0.049 4.501 4.550 -0.000 0.000 0.332 148 Y C 1.285 177.008 175.900 -0.296 0.000 1.201 148 Y CA 0.484 58.474 58.100 -0.185 0.000 1.465 148 Y CB 0.436 38.633 38.460 -0.438 0.000 1.283 148 Y HN 0.012 nan 8.280 nan 0.000 0.563 149 R N 2.360 122.301 120.500 -0.931 0.000 2.197 149 R HA 0.217 4.557 4.340 -0.000 0.000 0.188 149 R C -0.324 175.365 176.300 -1.018 0.000 1.015 149 R CA 0.830 56.471 56.100 -0.766 0.000 1.132 149 R CB 0.266 30.335 30.300 -0.385 0.000 1.134 149 R HN 0.722 nan 8.270 nan 0.000 0.560 150 S N -1.431 113.619 115.700 -1.083 0.000 2.636 150 S HA 0.652 5.122 4.470 -0.000 0.000 0.268 150 S C -0.059 174.354 174.600 -0.310 0.000 1.159 150 S CA -0.266 57.559 58.200 -0.626 0.000 0.815 150 S CB 1.957 64.972 63.200 -0.309 0.000 1.130 150 S HN 0.540 nan 8.310 nan 0.000 0.471 151 G N -0.518 108.246 108.800 -0.060 0.000 2.681 151 G HA2 0.007 3.967 3.960 -0.000 0.000 0.220 151 G HA3 0.007 3.967 3.960 -0.000 0.000 0.220 151 G C -0.824 174.188 174.900 0.187 0.000 1.353 151 G CA -0.459 44.667 45.100 0.044 0.000 0.872 151 G HN 1.748 nan 8.290 nan 0.000 0.557 152 V N 0.955 120.964 119.914 0.159 0.000 2.385 152 V HA 0.419 4.539 4.120 -0.000 0.000 0.269 152 V C 0.272 176.540 176.094 0.290 0.000 1.043 152 V CA -0.293 62.125 62.300 0.197 0.000 0.906 152 V CB 0.972 32.897 31.823 0.169 0.000 0.995 152 V HN 0.815 nan 8.190 nan 0.000 0.467 153 Y N 6.507 126.911 120.300 0.173 0.000 2.436 153 Y HA 0.381 4.931 4.550 -0.000 0.000 0.336 153 Y C -0.740 175.310 175.900 0.249 0.000 1.049 153 Y CA -0.401 57.810 58.100 0.185 0.000 1.294 153 Y CB 0.297 38.744 38.460 -0.022 0.000 1.179 153 Y HN 0.635 nan 8.280 nan 0.000 0.520 154 Y N 5.782 125.863 120.300 -0.366 0.000 2.354 154 Y HA 0.398 4.948 4.550 -0.000 0.000 0.330 154 Y C -1.507 174.084 175.900 -0.516 0.000 1.011 154 Y CA -1.035 56.757 58.100 -0.513 0.000 1.099 154 Y CB 1.160 39.392 38.460 -0.380 0.000 1.179 154 Y HN 0.639 nan 8.280 nan 0.000 0.442 155 E N 8.618 128.265 120.200 -0.921 0.000 2.149 155 E HA 0.467 4.817 4.350 -0.000 0.000 0.255 155 E C -2.496 173.765 176.600 -0.565 0.000 0.888 155 E CA -3.016 53.037 56.400 -0.577 0.000 0.742 155 E CB 1.651 31.103 29.700 -0.413 0.000 1.164 155 E HN 0.388 nan 8.360 nan 0.000 0.422 156 P HA -0.176 nan 4.420 nan 0.000 0.217 156 P C 0.785 177.997 177.300 -0.146 0.000 1.148 156 P CA 1.407 64.375 63.100 -0.219 0.000 0.828 156 P CB 0.249 31.949 31.700 0.000 0.000 0.783 157 S N -2.983 112.613 115.700 -0.173 0.000 2.631 157 S HA 0.042 4.512 4.470 -0.000 0.000 0.217 157 S C 0.828 175.246 174.600 -0.304 0.000 0.958 157 S CA -0.518 57.597 58.200 -0.142 0.000 0.920 157 S CB -1.405 61.771 63.200 -0.040 0.000 0.776 157 S HN 0.031 nan 8.310 nan 0.000 0.517 158 c N 3.199 121.560 118.600 -0.398 0.000 2.727 158 c HA 0.565 5.135 4.570 -0.000 0.000 0.401 158 c C 1.385 175.428 174.090 -0.079 0.000 1.294 158 c CA 0.364 56.479 56.329 -0.357 0.000 2.134 158 c CB 0.185 42.460 42.510 -0.391 0.000 2.724 158 c HN 0.791 nan 8.230 nan 0.000 0.677 159 T N 0.771 115.348 114.554 0.038 0.000 2.883 159 T HA 0.377 4.727 4.350 -0.000 0.000 0.284 159 T C 0.084 174.813 174.700 0.049 0.000 1.041 159 T CA -0.505 61.637 62.100 0.070 0.000 1.007 159 T CB 1.338 70.278 68.868 0.119 0.000 1.220 159 T HN 0.691 nan 8.240 nan 0.000 0.552 160 Q N 0.010 119.855 119.800 0.075 0.000 2.319 160 Q HA 0.173 4.513 4.340 -0.000 0.000 0.202 160 Q C -0.253 175.823 176.000 0.126 0.000 0.896 160 Q CA -0.225 55.623 55.803 0.074 0.000 0.942 160 Q CB 0.130 28.931 28.738 0.105 0.000 1.083 160 Q HN 0.473 nan 8.270 nan 0.000 0.510 161 N N 2.054 120.832 118.700 0.131 0.000 2.399 161 N HA 0.053 4.793 4.740 -0.000 0.000 0.259 161 N C -0.142 175.446 175.510 0.131 0.000 1.160 161 N CA 0.097 53.238 53.050 0.152 0.000 0.946 161 N CB 1.177 39.733 38.487 0.116 0.000 1.156 161 N HN 0.029 nan 8.380 nan 0.000 0.489 162 V N 0.864 120.884 119.914 0.176 0.000 2.649 162 V HA 0.404 4.524 4.120 -0.000 0.000 0.292 162 V C 0.604 176.748 176.094 0.083 0.000 1.055 162 V CA -0.491 61.886 62.300 0.128 0.000 1.023 162 V CB 1.190 33.128 31.823 0.192 0.000 0.992 162 V HN 0.720 nan 8.190 nan 0.000 0.480 163 N N 0.310 119.040 118.700 0.050 0.000 2.081 163 N HA 0.227 4.967 4.740 -0.000 0.000 0.230 163 N C -0.382 175.182 175.510 0.090 0.000 1.351 163 N CA -0.247 52.828 53.050 0.041 0.000 0.840 163 N CB 0.073 38.571 38.487 0.019 0.000 1.189 163 N HN 0.915 nan 8.380 nan 0.000 0.503 164 H N -0.120 118.905 119.070 -0.076 0.000 2.966 164 H HA 0.657 5.213 4.556 -0.000 0.000 0.347 164 H C -0.817 174.451 175.328 -0.100 0.000 1.048 164 H CA -0.893 55.092 56.048 -0.106 0.000 1.295 164 H CB 1.452 31.063 29.762 -0.252 0.000 1.744 164 H HN 0.208 nan 8.280 nan 0.000 0.513 165 G N 3.446 112.030 108.800 -0.361 0.000 2.325 165 G HA2 0.554 4.514 3.960 -0.000 0.000 0.298 165 G HA3 0.554 4.514 3.960 -0.000 0.000 0.298 165 G C -0.618 173.950 174.900 -0.553 0.000 1.134 165 G CA 0.127 45.037 45.100 -0.316 0.000 0.876 165 G HN 0.728 nan 8.290 nan 0.000 0.452 166 V N 0.306 119.992 119.914 -0.381 0.000 3.103 166 V HA 0.842 4.961 4.120 -0.000 0.000 0.311 166 V C -1.239 174.757 176.094 -0.163 0.000 1.322 166 V CA -1.366 60.726 62.300 -0.347 0.000 1.063 166 V CB 1.752 33.349 31.823 -0.377 0.000 1.090 166 V HN 0.695 nan 8.190 nan 0.000 0.462 167 L N 0.885 122.041 121.223 -0.111 0.000 2.376 167 L HA 0.747 5.087 4.340 -0.000 0.000 0.275 167 L C -0.677 176.220 176.870 0.046 0.000 0.987 167 L CA -0.343 54.486 54.840 -0.018 0.000 0.828 167 L CB 1.813 43.872 42.059 0.000 0.000 1.249 167 L HN 0.646 nan 8.230 nan 0.000 0.409 168 V N 6.112 126.065 119.914 0.064 0.000 2.405 168 V HA 0.132 4.252 4.120 -0.000 0.000 0.264 168 V C 0.947 177.185 176.094 0.241 0.000 1.048 168 V CA 0.216 62.608 62.300 0.153 0.000 0.966 168 V CB 1.072 32.928 31.823 0.054 0.000 1.015 168 V HN 0.684 nan 8.190 nan 0.000 0.477 169 V N 2.164 122.273 119.914 0.325 0.000 3.483 169 V HA 0.809 4.929 4.120 -0.000 0.000 0.301 169 V C 0.667 177.039 176.094 0.463 0.000 1.389 169 V CA 0.711 63.248 62.300 0.395 0.000 1.101 169 V CB -0.181 31.865 31.823 0.372 0.000 0.971 169 V HN 0.962 nan 8.190 nan 0.000 0.434 170 G N -0.072 108.978 108.800 0.417 0.000 2.321 170 G HA2 0.536 4.496 3.960 -0.000 0.000 0.296 170 G HA3 0.536 4.496 3.960 -0.000 0.000 0.296 170 G C -1.593 173.542 174.900 0.392 0.000 1.287 170 G CA -0.150 45.103 45.100 0.255 0.000 0.846 170 G HN 1.032 nan 8.290 nan 0.000 0.508 171 Y N -2.508 117.864 120.300 0.121 0.000 2.689 171 Y HA 0.882 5.432 4.550 -0.000 0.000 0.333 171 Y C 0.295 175.959 175.900 -0.393 0.000 1.208 171 Y CA -0.444 57.583 58.100 -0.123 0.000 1.055 171 Y CB 1.250 39.542 38.460 -0.281 0.000 1.304 171 Y HN 1.913 nan 8.280 nan 0.000 0.455 172 G N 0.172 108.564 108.800 -0.679 0.000 2.393 172 G HA2 0.437 4.396 3.960 -0.000 0.000 0.264 172 G HA3 0.437 4.396 3.960 -0.000 0.000 0.264 172 G C -2.425 171.879 174.900 -0.994 0.000 1.221 172 G CA -0.324 44.340 45.100 -0.726 0.000 0.912 172 G HN 1.222 nan 8.290 nan 0.000 0.483 173 D N -1.091 118.958 120.400 -0.584 0.000 2.753 173 D HA 0.450 5.090 4.640 -0.000 0.000 0.224 173 D C -1.608 174.802 176.300 0.184 0.000 1.213 173 D CA -0.649 53.231 54.000 -0.199 0.000 0.833 173 D CB 2.581 43.306 40.800 -0.126 0.000 1.607 173 D HN 0.600 nan 8.370 nan 0.000 0.463 174 L N 2.438 123.839 121.223 0.296 0.000 2.297 174 L HA 0.320 4.660 4.340 -0.000 0.000 0.277 174 L C -0.161 176.762 176.870 0.088 0.000 1.040 174 L CA -0.315 54.645 54.840 0.201 0.000 0.867 174 L CB -0.633 41.525 42.059 0.165 0.000 1.244 174 L HN 0.462 nan 8.230 nan 0.000 0.433 175 N N 4.354 123.086 118.700 0.052 0.000 2.725 175 N HA -0.230 4.510 4.740 -0.000 0.000 0.251 175 N C 1.031 176.545 175.510 0.006 0.000 1.031 175 N CA 1.172 54.233 53.050 0.019 0.000 0.720 175 N CB -1.195 37.300 38.487 0.013 0.000 0.930 175 N HN 1.126 nan 8.380 nan 0.000 0.543 176 G N -1.124 107.675 108.800 -0.001 0.000 2.258 176 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.233 176 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.233 176 G C -0.007 174.878 174.900 -0.024 0.000 1.006 176 G CA 0.427 45.514 45.100 -0.023 0.000 0.620 176 G HN 0.469 nan 8.290 nan 0.000 0.511 177 K N 2.037 122.445 120.400 0.012 0.000 2.315 177 K HA 0.355 4.675 4.320 -0.000 0.000 0.291 177 K C 0.114 176.745 176.600 0.052 0.000 1.074 177 K CA -0.049 56.253 56.287 0.026 0.000 0.936 177 K CB 0.666 33.203 32.500 0.060 0.000 1.049 177 K HN 0.497 nan 8.250 nan 0.000 0.471 178 E N 2.603 122.780 120.200 -0.039 0.000 2.373 178 E HA 0.092 4.442 4.350 -0.000 0.000 0.267 178 E C -0.750 175.810 176.600 -0.066 0.000 1.032 178 E CA -0.115 56.196 56.400 -0.147 0.000 0.889 178 E CB 0.477 30.049 29.700 -0.213 0.000 0.984 178 E HN 0.429 nan 8.360 nan 0.000 0.425 179 Y N -0.807 119.399 120.300 -0.157 0.000 2.588 179 Y HA 0.547 5.097 4.550 -0.000 0.000 0.343 179 Y C -1.504 174.277 175.900 -0.198 0.000 1.065 179 Y CA -1.642 56.393 58.100 -0.108 0.000 1.038 179 Y CB 0.833 39.316 38.460 0.040 0.000 1.297 179 Y HN 0.425 nan 8.280 nan 0.000 0.467 180 W N 3.155 124.693 121.300 0.398 0.000 2.390 180 W HA 0.547 5.207 4.660 -0.000 0.000 0.312 180 W C -0.917 175.861 176.519 0.431 0.000 1.123 180 W CA -0.846 56.711 57.345 0.352 0.000 1.202 180 W CB 1.718 31.320 29.460 0.238 0.000 1.251 180 W HN 0.460 nan 8.180 nan 0.000 0.511 181 L N 5.454 127.076 121.223 0.666 0.000 2.261 181 L HA 0.476 4.816 4.340 -0.000 0.000 0.289 181 L C -0.678 176.440 176.870 0.414 0.000 1.059 181 L CA -0.382 54.738 54.840 0.468 0.000 0.816 181 L CB 0.201 42.492 42.059 0.387 0.000 1.191 181 L HN 0.178 nan 8.230 nan 0.000 0.431 182 V N 5.592 125.713 119.914 0.345 0.000 2.417 182 V HA 0.387 4.507 4.120 -0.000 0.000 0.291 182 V C 0.094 176.275 176.094 0.145 0.000 1.024 182 V CA -0.905 61.527 62.300 0.220 0.000 0.861 182 V CB 1.525 33.420 31.823 0.119 0.000 0.985 182 V HN 0.648 nan 8.190 nan 0.000 0.436 183 K N 3.994 124.395 120.400 0.002 0.000 2.276 183 K HA 0.303 4.623 4.320 -0.000 0.000 0.285 183 K C -0.224 176.144 176.600 -0.387 0.000 1.062 183 K CA -0.336 55.701 56.287 -0.416 0.000 0.918 183 K CB 0.598 32.957 32.500 -0.236 0.000 1.055 183 K HN 0.707 nan 8.250 nan 0.000 0.477 184 N N 0.666 119.068 118.700 -0.497 0.000 2.491 184 N HA 0.187 4.927 4.740 -0.000 0.000 0.279 184 N C -0.657 174.539 175.510 -0.524 0.000 1.236 184 N CA -0.445 52.256 53.050 -0.581 0.000 0.982 184 N CB 1.362 39.315 38.487 -0.889 0.000 1.194 184 N HN 0.505 nan 8.380 nan 0.000 0.582 185 S N -0.278 115.077 115.700 -0.576 0.000 2.668 185 S HA 0.300 4.770 4.470 -0.000 0.000 0.244 185 S C -0.719 173.748 174.600 -0.222 0.000 1.140 185 S CA -0.687 57.204 58.200 -0.516 0.000 1.134 185 S CB -0.556 62.221 63.200 -0.705 0.000 0.954 185 S HN 0.531 nan 8.310 nan 0.000 0.490 186 W N 1.903 122.999 121.300 -0.341 0.000 2.506 186 W HA 0.625 5.285 4.660 -0.000 0.000 0.394 186 W C 1.047 177.633 176.519 0.112 0.000 0.920 186 W CA -0.638 56.561 57.345 -0.244 0.000 2.221 186 W CB -0.311 28.967 29.460 -0.304 0.000 1.197 186 W HN 0.771 nan 8.180 nan 0.000 0.627 187 G N 0.576 109.571 108.800 0.324 0.000 2.829 187 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.628 187 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.628 187 G C 0.349 175.428 174.900 0.299 0.000 1.412 187 G CA 0.195 45.513 45.100 0.364 0.000 0.864 187 G HN 0.416 nan 8.290 nan 0.000 0.544 188 H N 0.179 119.348 119.070 0.164 0.000 2.524 188 H HA 0.109 4.665 4.556 -0.000 0.000 0.282 188 H C 2.244 177.662 175.328 0.151 0.000 1.016 188 H CA 2.001 58.135 56.048 0.143 0.000 1.270 188 H CB -0.018 29.804 29.762 0.099 0.000 1.394 188 H HN 0.487 nan 8.280 nan 0.000 0.568 189 N N -0.656 118.162 118.700 0.197 0.000 2.422 189 N HA -0.018 4.722 4.740 -0.000 0.000 0.181 189 N C -0.421 175.174 175.510 0.141 0.000 1.080 189 N CA -0.239 52.888 53.050 0.129 0.000 0.893 189 N CB 0.215 38.798 38.487 0.160 0.000 0.973 189 N HN 0.172 nan 8.380 nan 0.000 0.456 190 F N 2.075 122.087 119.950 0.103 0.000 2.456 190 F HA 0.336 4.863 4.527 -0.000 0.000 0.358 190 F C 1.389 177.212 175.800 0.039 0.000 1.095 190 F CA 0.209 58.281 58.000 0.120 0.000 1.216 190 F CB -0.032 39.086 39.000 0.197 0.000 1.125 190 F HN 0.183 nan 8.300 nan 0.000 0.549 191 G N 5.454 113.671 108.800 -0.971 0.000 2.611 191 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.301 191 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.301 191 G C -0.286 174.410 174.900 -0.340 0.000 1.233 191 G CA 0.433 45.080 45.100 -0.755 0.000 0.993 191 G HN 0.795 nan 8.290 nan 0.000 0.553 192 E N 2.229 122.355 120.200 -0.123 0.000 1.998 192 E HA 0.431 4.780 4.350 -0.000 0.000 0.257 192 E C 0.009 176.613 176.600 0.006 0.000 1.038 192 E CA 0.168 56.527 56.400 -0.069 0.000 0.869 192 E CB 0.042 29.740 29.700 -0.003 0.000 1.135 192 E HN 0.521 nan 8.360 nan 0.000 0.430 193 E N 1.218 121.308 120.200 -0.183 0.000 2.360 193 E HA -0.303 4.047 4.350 -0.000 0.000 0.238 193 E C 0.719 177.344 176.600 0.042 0.000 1.186 193 E CA 0.320 56.509 56.400 -0.353 0.000 0.719 193 E CB -1.420 28.245 29.700 -0.058 0.000 1.236 193 E HN 1.003 nan 8.360 nan 0.000 0.386 194 G N -1.390 107.444 108.800 0.055 0.000 2.175 194 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.244 194 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.244 194 G C -0.157 174.746 174.900 0.005 0.000 0.982 194 G CA 0.385 45.556 45.100 0.118 0.000 0.641 194 G HN 0.326 nan 8.290 nan 0.000 0.527 195 Y N -0.575 119.802 120.300 0.128 0.000 2.528 195 Y HA 0.780 5.330 4.550 -0.000 0.000 0.335 195 Y C 0.395 176.336 175.900 0.067 0.000 1.093 195 Y CA -0.953 57.208 58.100 0.101 0.000 1.134 195 Y CB 1.903 40.392 38.460 0.048 0.000 1.253 195 Y HN 0.238 nan 8.280 nan 0.000 0.478 196 I N 1.985 122.624 120.570 0.116 0.000 2.533 196 I HA 0.509 4.679 4.170 -0.000 0.000 0.290 196 I C -1.256 174.777 176.117 -0.140 0.000 1.056 196 I CA -0.930 60.187 61.300 -0.306 0.000 1.057 196 I CB 1.244 38.788 38.000 -0.760 0.000 1.240 196 I HN 0.623 nan 8.210 nan 0.000 0.423 197 R N 7.736 128.143 120.500 -0.154 0.000 2.196 197 R HA 0.531 4.871 4.340 -0.000 0.000 0.340 197 R C -0.864 175.484 176.300 0.080 0.000 1.043 197 R CA -0.171 55.902 56.100 -0.044 0.000 0.883 197 R CB 1.154 31.231 30.300 -0.372 0.000 1.078 197 R HN 0.580 nan 8.270 nan 0.000 0.462 198 M N 1.890 121.654 119.600 0.274 0.000 2.404 198 M HA 0.392 4.872 4.480 -0.000 0.000 0.338 198 M C 0.192 176.778 176.300 0.476 0.000 1.150 198 M CA -0.903 54.645 55.300 0.412 0.000 1.016 198 M CB 2.047 34.912 32.600 0.441 0.000 1.672 198 M HN 0.623 nan 8.290 nan 0.000 0.448 199 A N 3.002 126.097 122.820 0.459 0.000 2.567 199 A HA 0.127 4.447 4.320 -0.000 0.000 0.240 199 A C -0.032 177.746 177.584 0.324 0.000 1.053 199 A CA 0.487 52.711 52.037 0.312 0.000 0.755 199 A CB -0.026 19.106 19.000 0.221 0.000 0.978 199 A HN 0.899 nan 8.150 nan 0.000 0.507 200 R N 2.467 123.007 120.500 0.067 0.000 2.589 200 R HA 0.378 4.718 4.340 -0.000 0.000 0.293 200 R C -0.199 176.059 176.300 -0.070 0.000 0.963 200 R CA -0.510 55.496 56.100 -0.156 0.000 0.905 200 R CB 0.491 30.294 30.300 -0.828 0.000 1.144 200 R HN 0.840 nan 8.270 nan 0.000 0.459 201 N N 2.237 120.951 118.700 0.024 0.000 2.747 201 N HA -0.143 4.597 4.740 -0.000 0.000 0.249 201 N C -1.146 174.384 175.510 0.033 0.000 1.107 201 N CA 0.901 53.961 53.050 0.016 0.000 0.707 201 N CB -0.457 37.986 38.487 -0.075 0.000 1.054 201 N HN 0.617 nan 8.380 nan 0.000 0.555 202 K N -0.001 120.460 120.400 0.102 0.000 3.010 202 K HA 0.399 4.719 4.320 -0.000 0.000 0.211 202 K C 1.015 177.719 176.600 0.173 0.000 1.146 202 K CA 0.280 56.626 56.287 0.098 0.000 1.070 202 K CB 0.011 32.557 32.500 0.077 0.000 0.908 202 K HN 0.387 nan 8.250 nan 0.000 0.463 203 G N 2.534 111.417 108.800 0.138 0.000 2.248 203 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.263 203 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.263 203 G C 0.100 175.082 174.900 0.136 0.000 1.082 203 G CA 0.131 45.307 45.100 0.126 0.000 0.863 203 G HN 0.458 nan 8.290 nan 0.000 0.495 204 N N -1.243 117.541 118.700 0.140 0.000 2.727 204 N HA -0.215 4.525 4.740 -0.000 0.000 0.251 204 N C 0.087 175.674 175.510 0.128 0.000 1.040 204 N CA 1.586 54.688 53.050 0.086 0.000 0.712 204 N CB -1.534 36.924 38.487 -0.048 0.000 0.912 204 N HN 1.275 nan 8.380 nan 0.000 0.545 205 H N 0.702 119.852 119.070 0.133 0.000 2.964 205 H HA 0.232 4.788 4.556 -0.000 0.000 0.328 205 H C 1.116 176.508 175.328 0.108 0.000 1.030 205 H CA 1.158 57.283 56.048 0.129 0.000 1.445 205 H CB 0.131 30.020 29.762 0.211 0.000 1.449 205 H HN 0.433 nan 8.280 nan 0.000 0.581 206 c N 3.413 121.733 118.600 -0.466 0.000 4.297 206 c HA -0.161 4.409 4.570 -0.000 0.000 0.290 206 c C 1.683 175.708 174.090 -0.108 0.000 1.444 206 c CA 1.222 57.369 56.329 -0.304 0.000 1.982 206 c CB -2.446 39.878 42.510 -0.310 0.000 1.276 206 c HN 1.465 nan 8.230 nan 0.000 0.797 207 G N -0.495 108.254 108.800 -0.085 0.000 2.160 207 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.251 207 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.251 207 G C 0.561 175.370 174.900 -0.151 0.000 1.008 207 G CA 0.529 45.560 45.100 -0.115 0.000 0.724 207 G HN 0.995 nan 8.290 nan 0.000 0.514 208 I N -0.161 120.339 120.570 -0.117 0.000 2.335 208 I HA 0.087 4.257 4.170 -0.000 0.000 0.251 208 I C 2.386 178.336 176.117 -0.278 0.000 1.129 208 I CA 2.195 63.395 61.300 -0.166 0.000 1.402 208 I CB 0.034 37.950 38.000 -0.139 0.000 1.069 208 I HN 0.417 nan 8.210 nan 0.000 0.424 209 A N -1.105 121.540 122.820 -0.291 0.000 2.460 209 A HA 0.201 4.521 4.320 -0.000 0.000 0.258 209 A C 1.967 179.275 177.584 -0.460 0.000 1.300 209 A CA 0.256 52.096 52.037 -0.328 0.000 0.913 209 A CB -0.270 18.584 19.000 -0.243 0.000 1.031 209 A HN 0.368 nan 8.150 nan 0.000 0.512 210 S N -0.246 115.100 115.700 -0.590 0.000 2.355 210 S HA 0.037 4.507 4.470 -0.000 0.000 0.222 210 S C 0.013 173.975 174.600 -1.062 0.000 1.031 210 S CA 1.130 58.644 58.200 -1.143 0.000 0.993 210 S CB -0.237 62.378 63.200 -0.975 0.000 0.859 210 S HN 0.561 nan 8.310 nan 0.000 0.453 211 F N 1.390 121.309 119.950 -0.052 0.000 2.646 211 F HA 0.423 4.950 4.527 -0.000 0.000 0.336 211 F C -2.993 172.821 175.800 0.022 0.000 1.437 211 F CA -2.681 55.340 58.000 0.036 0.000 1.142 211 F CB 0.592 39.639 39.000 0.078 0.000 1.530 211 F HN -0.068 nan 8.300 nan 0.000 0.591 212 P HA 0.452 nan 4.420 nan 0.000 0.284 212 P C -0.413 176.996 177.300 0.182 0.000 1.253 212 P CA -0.294 62.866 63.100 0.101 0.000 0.800 212 P CB 1.746 33.457 31.700 0.018 0.000 0.961 213 S N 1.302 117.138 115.700 0.227 0.000 2.550 213 S HA 0.803 5.273 4.470 -0.000 0.000 0.270 213 S C -1.556 173.233 174.600 0.315 0.000 1.145 213 S CA -0.795 57.565 58.200 0.267 0.000 0.852 213 S CB 1.135 64.544 63.200 0.348 0.000 1.119 213 S HN 0.510 nan 8.310 nan 0.000 0.465 214 Y N -1.109 119.246 120.300 0.092 0.000 2.504 214 Y HA 0.899 5.449 4.550 -0.000 0.000 0.344 214 Y C -3.389 172.294 175.900 -0.362 0.000 1.023 214 Y CA -2.486 55.542 58.100 -0.120 0.000 1.020 214 Y CB 1.462 39.875 38.460 -0.079 0.000 1.282 214 Y HN 0.576 nan 8.280 nan 0.000 0.454 215 P HA 0.434 nan 4.420 nan 0.000 0.283 215 P C -1.305 175.886 177.300 -0.181 0.000 1.278 215 P CA -0.366 62.355 63.100 -0.633 0.000 0.834 215 P CB 2.348 33.464 31.700 -0.974 0.000 1.150 216 E N -0.165 119.955 120.200 -0.133 0.000 2.343 216 E HA 0.429 4.779 4.350 -0.000 0.000 0.270 216 E C -0.053 176.517 176.600 -0.050 0.000 0.895 216 E CA -0.977 55.397 56.400 -0.044 0.000 0.767 216 E CB 1.629 31.332 29.700 0.006 0.000 1.248 216 E HN 0.283 nan 8.360 nan 0.000 0.440 217 I N 0.000 120.551 120.570 -0.031 0.000 2.984 217 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 217 I CA 0.000 61.287 61.300 -0.021 0.000 1.566 217 I CB 0.000 37.992 38.000 -0.013 0.000 1.214 217 I HN 0.000 nan 8.210 nan 0.000 0.494