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 3ovx_1_A DATA FIRST_RESID 1 DATA SEQUENCE LPDSVDWREK GCVTEVKYQG ScGACWAFSA VGALEAQLKL KTGKLVSLSA DATA SEQUENCE QNLVDcSTEK YGNKGcNGGF MTTAFQYIID NKGIDSDASY PYKAMDQKcQ DATA SEQUENCE YDSKYRAATC SKYTELPYGR EDVLKEAVAN KGPVSVGVDA RHPSFFLYRS DATA SEQUENCE GVYYEPScTQ NVNHGVLVVG YGDLNGKEYW LVKNSWGHNF GEEGYIRMAR DATA SEQUENCE NKGNHcGIAS FPSYPEI 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.914 176.870 0.073 0.000 1.165 1 L CA 0.000 54.878 54.840 0.064 0.000 0.813 1 L CB 0.000 42.105 42.059 0.077 0.000 0.961 2 P HA 0.150 nan 4.420 nan 0.000 0.269 2 P C -0.219 177.162 177.300 0.135 0.000 1.209 2 P CA -0.245 62.890 63.100 0.058 0.000 0.776 2 P CB 0.673 32.363 31.700 -0.016 0.000 0.876 3 D N -0.434 120.001 120.400 0.059 0.000 2.178 3 D HA -0.033 4.607 4.640 0.001 0.000 0.202 3 D C 0.080 176.442 176.300 0.104 0.000 0.974 3 D CA 1.340 55.382 54.000 0.070 0.000 0.841 3 D CB 0.158 40.955 40.800 -0.006 0.000 0.953 3 D HN 0.281 nan 8.370 nan 0.000 0.478 4 S N -0.956 114.696 115.700 -0.080 0.000 2.546 4 S HA 0.608 5.078 4.470 0.001 0.000 0.274 4 S C -0.711 173.563 174.600 -0.542 0.000 1.121 4 S CA -0.830 57.169 58.200 -0.335 0.000 0.887 4 S CB 3.165 66.238 63.200 -0.212 0.000 1.094 4 S HN -0.175 nan 8.310 nan 0.000 0.474 5 V N 1.773 121.198 119.914 -0.815 0.000 2.888 5 V HA 0.632 4.753 4.120 0.001 0.000 0.309 5 V C -1.520 174.341 176.094 -0.389 0.000 1.114 5 V CA -0.625 61.291 62.300 -0.639 0.000 0.940 5 V CB 2.232 33.612 31.823 -0.739 0.000 1.021 5 V HN 0.924 nan 8.190 nan 0.000 0.426 6 D N 2.056 122.262 120.400 -0.322 0.000 2.386 6 D HA 0.276 4.917 4.640 0.001 0.000 0.247 6 D C 0.025 176.231 176.300 -0.157 0.000 1.336 6 D CA -0.447 53.469 54.000 -0.140 0.000 0.976 6 D CB 1.110 41.852 40.800 -0.097 0.000 1.257 6 D HN 0.479 nan 8.370 nan 0.000 0.570 7 W N 2.606 123.898 121.300 -0.013 0.000 2.468 7 W HA 0.004 4.664 4.660 0.000 0.000 0.262 7 W C 2.124 178.648 176.519 0.009 0.000 1.241 7 W CA 0.192 57.540 57.345 0.005 0.000 1.232 7 W CB 0.119 29.598 29.460 0.032 0.000 1.124 7 W HN 0.325 nan 8.180 nan 0.000 0.597 8 R N 0.313 120.912 120.500 0.166 0.000 2.096 8 R HA -0.152 4.189 4.340 0.001 0.000 0.235 8 R C 1.683 178.006 176.300 0.039 0.000 1.127 8 R CA 1.566 57.721 56.100 0.092 0.000 0.968 8 R CB -0.501 29.805 30.300 0.009 0.000 0.861 8 R HN 0.333 nan 8.270 nan 0.000 0.440 9 E N 0.723 120.913 120.200 -0.017 0.000 2.265 9 E HA -0.156 4.194 4.350 0.001 0.000 0.196 9 E C 1.085 177.663 176.600 -0.038 0.000 0.996 9 E CA 0.941 57.313 56.400 -0.048 0.000 0.832 9 E CB 0.112 29.753 29.700 -0.100 0.000 0.756 9 E HN 0.329 nan 8.360 nan 0.000 0.491 10 K N -0.444 119.946 120.400 -0.017 0.000 2.387 10 K HA 0.143 4.464 4.320 0.001 0.000 0.198 10 K C 0.750 177.412 176.600 0.103 0.000 1.022 10 K CA 0.393 56.686 56.287 0.011 0.000 1.128 10 K CB 0.992 33.458 32.500 -0.057 0.000 0.853 10 K HN 0.156 nan 8.250 nan 0.000 0.523 11 G N 0.929 109.789 108.800 0.100 0.000 2.160 11 G HA2 -0.281 3.679 3.960 0.001 0.000 0.251 11 G HA3 -0.281 3.679 3.960 0.001 0.000 0.251 11 G C 0.548 175.527 174.900 0.133 0.000 1.008 11 G CA 0.240 45.400 45.100 0.100 0.000 0.724 11 G HN 0.439 nan 8.290 nan 0.000 0.514 12 C N -0.104 119.311 119.300 0.193 0.000 3.104 12 C HA 0.561 5.021 4.460 0.001 0.000 0.284 12 C C 0.929 176.005 174.990 0.143 0.000 1.326 12 C CA -0.087 59.042 59.018 0.185 0.000 1.725 12 C CB -0.358 27.559 27.740 0.294 0.000 2.156 12 C HN 0.407 nan 8.230 nan 0.000 0.638 13 V N 1.739 121.745 119.914 0.154 0.000 2.531 13 V HA 0.443 4.563 4.120 0.001 0.000 0.301 13 V C 0.520 176.694 176.094 0.133 0.000 1.034 13 V CA -0.244 62.147 62.300 0.152 0.000 0.865 13 V CB 1.848 33.799 31.823 0.213 0.000 0.995 13 V HN 0.452 nan 8.190 nan 0.000 0.424 14 T N 1.104 115.725 114.554 0.111 0.000 2.770 14 T HA 0.444 4.795 4.350 0.001 0.000 0.281 14 T C 0.226 174.992 174.700 0.110 0.000 0.981 14 T CA -0.650 61.508 62.100 0.097 0.000 0.955 14 T CB 0.734 69.647 68.868 0.076 0.000 1.060 14 T HN 0.868 nan 8.240 nan 0.000 0.531 15 E N 0.106 120.362 120.200 0.094 0.000 2.418 15 E HA 0.248 4.598 4.350 0.001 0.000 0.261 15 E C -0.593 176.046 176.600 0.065 0.000 1.070 15 E CA -0.926 55.534 56.400 0.100 0.000 0.931 15 E CB 0.304 30.059 29.700 0.091 0.000 0.954 15 E HN 0.381 nan 8.360 nan 0.000 0.439 16 V N 2.904 122.858 119.914 0.066 0.000 2.655 16 V HA 0.024 4.144 4.120 0.001 0.000 0.300 16 V C 0.480 176.535 176.094 -0.064 0.000 1.044 16 V CA 0.034 62.311 62.300 -0.037 0.000 1.095 16 V CB 0.624 32.435 31.823 -0.021 0.000 0.952 16 V HN 0.604 nan 8.190 nan 0.000 0.485 17 K N 3.402 123.671 120.400 -0.219 0.000 2.139 17 K HA 0.436 4.756 4.320 0.001 0.000 0.243 17 K C -0.902 175.475 176.600 -0.372 0.000 0.983 17 K CA -0.728 55.358 56.287 -0.334 0.000 0.890 17 K CB 1.521 33.634 32.500 -0.645 0.000 1.090 17 K HN 0.601 nan 8.250 nan 0.000 0.445 18 Y N 2.145 122.191 120.300 -0.424 0.000 2.376 18 Y HA 0.077 4.627 4.550 0.001 0.000 0.326 18 Y C 1.260 177.038 175.900 -0.203 0.000 0.970 18 Y CA -0.345 57.601 58.100 -0.256 0.000 1.248 18 Y CB 1.042 39.429 38.460 -0.121 0.000 1.117 18 Y HN 0.604 nan 8.280 nan 0.000 0.476 19 Q N 4.349 123.809 119.800 -0.566 0.000 2.311 19 Q HA 0.246 4.586 4.340 0.001 0.000 0.203 19 Q C 1.244 177.200 176.000 -0.074 0.000 0.954 19 Q CA 0.731 56.435 55.803 -0.166 0.000 0.885 19 Q CB 0.147 28.892 28.738 0.011 0.000 0.963 19 Q HN 0.925 nan 8.270 nan 0.000 0.471 20 G N 1.342 109.697 108.800 -0.742 0.000 2.574 20 G HA2 -0.375 3.585 3.960 0.001 0.000 0.286 20 G HA3 -0.375 3.585 3.960 0.001 0.000 0.286 20 G C 0.484 175.257 174.900 -0.211 0.000 1.212 20 G CA 0.365 45.161 45.100 -0.507 0.000 0.979 20 G HN 0.378 nan 8.290 nan 0.000 0.557 21 S N -0.583 115.074 115.700 -0.070 0.000 2.603 21 S HA 0.233 4.704 4.470 0.001 0.000 0.220 21 S C 0.858 175.456 174.600 -0.003 0.000 0.967 21 S CA 0.751 58.925 58.200 -0.043 0.000 0.920 21 S CB -0.384 62.803 63.200 -0.021 0.000 0.773 21 S HN 1.074 nan 8.310 nan 0.000 0.529 22 c N 2.330 120.955 118.600 0.041 0.000 2.295 22 c HA 0.707 5.277 4.570 0.001 0.000 0.331 22 c C 1.312 175.486 174.090 0.140 0.000 1.280 22 c CA -0.930 55.453 56.329 0.090 0.000 1.746 22 c CB -0.284 42.292 42.510 0.109 0.000 2.328 22 c HN 0.453 nan 8.230 nan 0.000 0.521 23 G N 4.559 113.442 108.800 0.138 0.000 3.197 23 G HA2 0.422 4.383 3.960 0.001 0.000 0.257 23 G HA3 0.422 4.383 3.960 0.001 0.000 0.257 23 G C 0.723 175.768 174.900 0.242 0.000 0.835 23 G CA 0.442 45.653 45.100 0.185 0.000 2.001 23 G HN 1.322 nan 8.290 nan 0.000 0.625 24 A N 0.134 123.043 122.820 0.149 0.000 2.507 24 A HA 0.222 4.542 4.320 0.001 0.000 0.270 24 A C 2.199 179.626 177.584 -0.262 0.000 1.318 24 A CA 0.540 52.468 52.037 -0.183 0.000 0.924 24 A CB -0.787 18.107 19.000 -0.176 0.000 1.061 24 A HN 0.897 nan 8.150 nan 0.000 0.516 25 C N -1.072 118.247 119.300 0.032 0.000 2.401 25 C HA -0.186 4.275 4.460 0.001 0.000 0.276 25 C C 2.518 177.418 174.990 -0.151 0.000 1.233 25 C CA 0.868 59.869 59.018 -0.028 0.000 1.753 25 C CB -1.967 25.686 27.740 -0.144 0.000 2.029 25 C HN 0.869 nan 8.230 nan 0.000 0.478 26 W N 2.679 123.873 121.300 -0.177 0.000 2.342 26 W HA -0.012 4.648 4.660 0.000 0.000 0.297 26 W C 2.212 178.581 176.519 -0.249 0.000 1.213 26 W CA 1.503 58.711 57.345 -0.229 0.000 1.251 26 W CB -1.547 27.760 29.460 -0.256 0.000 1.136 26 W HN 0.480 nan 8.180 nan 0.000 0.526 27 A N 0.781 122.854 122.820 -1.245 0.000 1.897 27 A HA -0.036 4.284 4.320 0.001 0.000 0.215 27 A C 1.936 179.072 177.584 -0.746 0.000 1.181 27 A CA 1.318 52.605 52.037 -1.249 0.000 0.620 27 A CB -1.406 16.577 19.000 -1.696 0.000 0.821 27 A HN 0.231 nan 8.150 nan 0.000 0.443 28 F N 0.087 119.728 119.950 -0.514 0.000 2.134 28 F HA -0.154 4.374 4.527 0.001 0.000 0.299 28 F C 2.988 178.634 175.800 -0.257 0.000 1.097 28 F CA 1.460 59.243 58.000 -0.363 0.000 1.264 28 F CB -0.249 38.533 39.000 -0.362 0.000 1.001 28 F HN 0.286 nan 8.300 nan 0.000 0.479 29 S N 0.138 115.789 115.700 -0.082 0.000 2.359 29 S HA -0.220 4.250 4.470 0.001 0.000 0.224 29 S C 2.279 176.860 174.600 -0.031 0.000 1.035 29 S CA 1.254 59.412 58.200 -0.070 0.000 1.018 29 S CB -0.558 62.583 63.200 -0.099 0.000 0.876 29 S HN 0.302 nan 8.310 nan 0.000 0.448 30 A N 1.444 124.191 122.820 -0.122 0.000 1.858 30 A HA -0.032 4.288 4.320 0.001 0.000 0.216 30 A C 2.516 180.165 177.584 0.107 0.000 1.190 30 A CA 2.172 54.148 52.037 -0.103 0.000 0.617 30 A CB -1.407 17.356 19.000 -0.395 0.000 0.827 30 A HN 1.052 nan 8.150 nan 0.000 0.443 31 V N -1.588 118.305 119.914 -0.034 0.000 2.407 31 V HA -0.048 4.073 4.120 0.001 0.000 0.248 31 V C 2.349 178.470 176.094 0.045 0.000 1.055 31 V CA 2.125 64.425 62.300 0.001 0.000 1.049 31 V CB -1.806 29.963 31.823 -0.089 0.000 0.662 31 V HN 0.430 nan 8.190 nan 0.000 0.455 32 G N 0.048 108.873 108.800 0.042 0.000 2.418 32 G HA2 -0.150 3.811 3.960 0.001 0.000 0.217 32 G HA3 -0.150 3.811 3.960 0.001 0.000 0.217 32 G C 1.741 176.666 174.900 0.042 0.000 1.158 32 G CA 1.340 46.466 45.100 0.044 0.000 0.771 32 G HN 0.911 nan 8.290 nan 0.000 0.545 33 A N 0.306 123.177 122.820 0.084 0.000 1.902 33 A HA 0.078 4.399 4.320 0.001 0.000 0.217 33 A C 2.342 179.932 177.584 0.009 0.000 1.181 33 A CA 1.636 53.710 52.037 0.062 0.000 0.623 33 A CB -0.438 18.678 19.000 0.193 0.000 0.818 33 A HN 0.406 nan 8.150 nan 0.000 0.443 34 L N 0.082 121.345 121.223 0.066 0.000 2.141 34 L HA -0.083 4.258 4.340 0.001 0.000 0.209 34 L C 2.122 178.997 176.870 0.007 0.000 1.094 34 L CA 2.081 56.931 54.840 0.018 0.000 0.763 34 L CB -0.643 41.460 42.059 0.074 0.000 0.908 34 L HN 0.516 nan 8.230 nan 0.000 0.437 35 E N -0.462 119.751 120.200 0.022 0.000 2.097 35 E HA -0.275 4.075 4.350 0.001 0.000 0.196 35 E C 2.187 178.789 176.600 0.003 0.000 1.000 35 E CA 1.362 57.775 56.400 0.022 0.000 0.804 35 E CB -0.322 29.399 29.700 0.035 0.000 0.740 35 E HN 0.651 nan 8.360 nan 0.000 0.454 36 A N 1.093 123.892 122.820 -0.035 0.000 1.877 36 A HA -0.223 4.097 4.320 0.001 0.000 0.216 36 A C 2.117 179.648 177.584 -0.089 0.000 1.186 36 A CA 1.220 53.204 52.037 -0.087 0.000 0.620 36 A CB -0.314 18.544 19.000 -0.236 0.000 0.822 36 A HN 0.108 nan 8.150 nan 0.000 0.443 37 Q N -0.835 118.910 119.800 -0.092 0.000 2.124 37 Q HA -0.149 4.192 4.340 0.001 0.000 0.202 37 Q C 2.096 178.085 176.000 -0.019 0.000 0.977 37 Q CA 1.371 57.135 55.803 -0.065 0.000 0.850 37 Q CB -0.733 27.967 28.738 -0.063 0.000 0.901 37 Q HN 0.588 nan 8.270 nan 0.000 0.429 38 L N 1.391 122.611 121.223 -0.005 0.000 2.017 38 L HA -0.193 4.147 4.340 0.001 0.000 0.208 38 L C 2.298 179.183 176.870 0.025 0.000 1.073 38 L CA 1.953 56.802 54.840 0.015 0.000 0.745 38 L CB -0.575 41.499 42.059 0.025 0.000 0.894 38 L HN 0.021 nan 8.230 nan 0.000 0.432 39 K N -0.202 120.215 120.400 0.029 0.000 2.032 39 K HA -0.168 4.153 4.320 0.001 0.000 0.209 39 K C 2.006 178.637 176.600 0.052 0.000 1.048 39 K CA 2.058 58.374 56.287 0.047 0.000 0.927 39 K CB -0.696 31.842 32.500 0.064 0.000 0.712 39 K HN 0.433 nan 8.250 nan 0.000 0.441 40 L N 0.538 121.790 121.223 0.047 0.000 2.083 40 L HA -0.159 4.182 4.340 0.001 0.000 0.209 40 L C 2.731 179.627 176.870 0.045 0.000 1.083 40 L CA 1.498 56.373 54.840 0.059 0.000 0.752 40 L CB -0.427 41.661 42.059 0.048 0.000 0.899 40 L HN 0.254 nan 8.230 nan 0.000 0.433 41 K N -0.360 120.058 120.400 0.031 0.000 2.137 41 K HA -0.092 4.228 4.320 0.001 0.000 0.202 41 K C 1.871 178.489 176.600 0.030 0.000 1.052 41 K CA 1.773 58.076 56.287 0.027 0.000 0.961 41 K CB 0.215 32.727 32.500 0.020 0.000 0.741 41 K HN 0.411 nan 8.250 nan 0.000 0.452 42 T N -4.758 109.815 114.554 0.032 0.000 2.975 42 T HA 0.224 4.574 4.350 0.001 0.000 0.257 42 T C 1.163 175.884 174.700 0.035 0.000 1.003 42 T CA 0.685 62.804 62.100 0.032 0.000 0.932 42 T CB 0.774 69.662 68.868 0.032 0.000 1.087 42 T HN 0.289 nan 8.240 nan 0.000 0.512 43 G N 2.498 111.321 108.800 0.039 0.000 2.179 43 G HA2 -0.270 3.691 3.960 0.001 0.000 0.260 43 G HA3 -0.270 3.691 3.960 0.001 0.000 0.260 43 G C -0.073 174.852 174.900 0.042 0.000 0.977 43 G CA 0.463 45.589 45.100 0.042 0.000 0.641 43 G HN 1.013 nan 8.290 nan 0.000 0.533 44 K N -0.305 120.120 120.400 0.042 0.000 2.182 44 K HA 0.779 5.100 4.320 0.001 0.000 0.262 44 K C -0.710 175.919 176.600 0.047 0.000 0.957 44 K CA -1.284 55.029 56.287 0.043 0.000 0.842 44 K CB 2.358 34.883 32.500 0.041 0.000 1.099 44 K HN 0.254 nan 8.250 nan 0.000 0.438 45 L N 3.970 125.223 121.223 0.050 0.000 2.262 45 L HA 0.360 4.701 4.340 0.001 0.000 0.288 45 L C -1.509 175.392 176.870 0.052 0.000 1.035 45 L CA -0.336 54.536 54.840 0.054 0.000 0.820 45 L CB 1.350 43.445 42.059 0.061 0.000 1.204 45 L HN 0.581 nan 8.230 nan 0.000 0.424 46 V N 3.650 123.595 119.914 0.052 0.000 2.623 46 V HA 0.418 4.539 4.120 0.001 0.000 0.304 46 V C 0.047 176.172 176.094 0.052 0.000 1.054 46 V CA -0.731 61.600 62.300 0.051 0.000 0.882 46 V CB 2.023 33.877 31.823 0.051 0.000 1.002 46 V HN 0.746 nan 8.190 nan 0.000 0.424 47 S N 5.372 121.104 115.700 0.054 0.000 2.516 47 S HA 0.494 4.964 4.470 0.001 0.000 0.282 47 S C -0.107 174.521 174.600 0.047 0.000 1.286 47 S CA -0.222 58.010 58.200 0.054 0.000 1.066 47 S CB 0.114 63.351 63.200 0.062 0.000 0.884 47 S HN 0.455 nan 8.310 nan 0.000 0.491 48 L N 2.059 123.302 121.223 0.034 0.000 2.375 48 L HA 0.436 4.777 4.340 0.001 0.000 0.268 48 L C 0.814 177.667 176.870 -0.028 0.000 1.058 48 L CA -0.644 54.208 54.840 0.020 0.000 0.803 48 L CB 1.108 43.180 42.059 0.023 0.000 1.212 48 L HN 0.500 nan 8.230 nan 0.000 0.451 49 S N 0.695 116.367 115.700 -0.046 0.000 2.498 49 S HA 0.249 4.720 4.470 0.001 0.000 0.314 49 S C 1.035 175.457 174.600 -0.296 0.000 1.141 49 S CA -0.155 57.962 58.200 -0.138 0.000 1.087 49 S CB 0.635 63.747 63.200 -0.148 0.000 1.178 49 S HN 0.683 nan 8.310 nan 0.000 0.533 50 A N 4.483 127.062 122.820 -0.402 0.000 1.940 50 A HA -0.147 4.174 4.320 0.001 0.000 0.219 50 A C 2.087 179.322 177.584 -0.582 0.000 1.176 50 A CA 1.837 53.445 52.037 -0.715 0.000 0.631 50 A CB -0.749 17.360 19.000 -1.485 0.000 0.814 50 A HN 0.758 nan 8.150 nan 0.000 0.446 51 Q N 0.388 119.961 119.800 -0.378 0.000 2.084 51 Q HA -0.192 4.149 4.340 0.001 0.000 0.202 51 Q C 1.995 177.613 176.000 -0.637 0.000 0.978 51 Q CA 1.955 57.549 55.803 -0.348 0.000 0.844 51 Q CB -0.429 28.195 28.738 -0.191 0.000 0.898 51 Q HN 0.688 nan 8.270 nan 0.000 0.426 52 N N -0.221 117.905 118.700 -0.956 0.000 2.094 52 N HA -0.166 4.575 4.740 0.001 0.000 0.191 52 N C 1.575 176.825 175.510 -0.433 0.000 1.023 52 N CA 1.573 54.130 53.050 -0.822 0.000 0.857 52 N CB -0.273 37.939 38.487 -0.457 0.000 1.013 52 N HN 0.379 nan 8.380 nan 0.000 0.426 53 L N -0.220 120.741 121.223 -0.438 0.000 2.027 53 L HA -0.118 4.222 4.340 0.001 0.000 0.206 53 L C 2.441 179.126 176.870 -0.309 0.000 1.074 53 L CA 0.765 55.342 54.840 -0.438 0.000 0.745 53 L CB -0.586 41.161 42.059 -0.519 0.000 0.898 53 L HN -0.010 nan 8.230 nan 0.000 0.433 54 V N 0.105 119.808 119.914 -0.351 0.000 2.287 54 V HA -0.318 3.803 4.120 0.001 0.000 0.248 54 V C 2.018 178.096 176.094 -0.026 0.000 1.053 54 V CA 2.099 64.336 62.300 -0.106 0.000 1.027 54 V CB -0.502 31.238 31.823 -0.138 0.000 0.646 54 V HN 0.460 nan 8.190 nan 0.000 0.447 55 D N -1.407 118.940 120.400 -0.088 0.000 2.213 55 D HA -0.043 4.597 4.640 0.001 0.000 0.205 55 D C 1.864 178.152 176.300 -0.021 0.000 0.961 55 D CA 1.342 55.340 54.000 -0.003 0.000 0.853 55 D CB -0.037 40.827 40.800 0.107 0.000 0.967 55 D HN 0.511 nan 8.370 nan 0.000 0.496 56 c N -0.823 117.682 118.600 -0.158 0.000 2.800 56 c HA 0.219 4.789 4.570 0.001 0.000 0.379 56 c C 1.430 175.208 174.090 -0.519 0.000 1.304 56 c CA -0.519 55.658 56.329 -0.255 0.000 1.960 56 c CB -0.060 42.298 42.510 -0.253 0.000 2.599 56 c HN 0.112 nan 8.230 nan 0.000 0.578 57 S N 2.082 117.362 115.700 -0.699 0.000 3.729 57 S HA 0.321 4.792 4.470 0.001 0.000 0.235 57 S C 0.710 175.278 174.600 -0.053 0.000 1.367 57 S CA 0.147 58.025 58.200 -0.537 0.000 0.907 57 S CB -0.568 62.303 63.200 -0.547 0.000 1.471 57 S HN 0.725 nan 8.310 nan 0.000 0.476 58 T N 1.589 116.186 114.554 0.072 0.000 2.292 58 T HA 0.407 4.758 4.350 0.001 0.000 0.205 58 T C 1.116 175.855 174.700 0.065 0.000 0.863 58 T CA -0.322 61.807 62.100 0.049 0.000 1.243 58 T CB -0.432 68.456 68.868 0.032 0.000 3.036 58 T HN 0.262 nan 8.240 nan 0.000 0.446 59 E N 1.056 121.272 120.200 0.027 0.000 2.130 59 E HA -0.066 4.284 4.350 0.001 0.000 0.196 59 E C 2.109 178.682 176.600 -0.044 0.000 0.998 59 E CA 1.058 57.450 56.400 -0.012 0.000 0.806 59 E CB -0.198 29.491 29.700 -0.017 0.000 0.738 59 E HN 0.349 nan 8.360 nan 0.000 0.459 60 K N -0.303 120.059 120.400 -0.064 0.000 2.362 60 K HA -0.087 4.233 4.320 0.001 0.000 0.200 60 K C 0.886 177.169 176.600 -0.528 0.000 1.046 60 K CA 0.894 57.021 56.287 -0.266 0.000 0.952 60 K CB -0.000 32.317 32.500 -0.305 0.000 0.753 60 K HN 0.360 nan 8.250 nan 0.000 0.466 61 Y N -0.373 119.918 120.300 -0.015 0.000 2.507 61 Y HA 0.194 4.745 4.550 0.000 0.000 0.254 61 Y C 1.338 177.219 175.900 -0.032 0.000 1.171 61 Y CA 0.146 58.234 58.100 -0.020 0.000 1.238 61 Y CB 0.588 39.042 38.460 -0.011 0.000 1.148 61 Y HN 0.200 nan 8.280 nan 0.000 0.525 62 G N 0.638 109.450 108.800 0.019 0.000 2.168 62 G HA2 -0.300 3.661 3.960 0.001 0.000 0.257 62 G HA3 -0.300 3.661 3.960 0.001 0.000 0.257 62 G C -0.049 174.844 174.900 -0.012 0.000 0.997 62 G CA 0.131 45.252 45.100 0.035 0.000 0.708 62 G HN 0.308 nan 8.290 nan 0.000 0.520 63 N N -0.221 118.407 118.700 -0.120 0.000 2.482 63 N HA 0.596 5.337 4.740 0.001 0.000 0.279 63 N C 0.697 176.044 175.510 -0.270 0.000 1.182 63 N CA -0.334 52.482 53.050 -0.390 0.000 0.969 63 N CB 1.044 39.158 38.487 -0.621 0.000 1.201 63 N HN 0.274 nan 8.380 nan 0.000 0.523 64 K N 0.163 120.365 120.400 -0.331 0.000 2.706 64 K HA 0.258 4.579 4.320 0.001 0.000 0.203 64 K C 0.732 177.308 176.600 -0.040 0.000 1.102 64 K CA -0.268 55.926 56.287 -0.156 0.000 1.058 64 K CB 0.616 33.018 32.500 -0.165 0.000 0.779 64 K HN 0.802 nan 8.250 nan 0.000 0.483 65 G N 1.303 110.151 108.800 0.079 0.000 2.629 65 G HA2 -0.407 3.554 3.960 0.001 0.000 0.313 65 G HA3 -0.407 3.554 3.960 0.001 0.000 0.313 65 G C 1.057 176.138 174.900 0.302 0.000 1.217 65 G CA 0.502 45.760 45.100 0.263 0.000 0.994 65 G HN 0.348 nan 8.290 nan 0.000 0.549 66 c N 1.226 119.919 118.600 0.156 0.000 2.466 66 c HA 0.138 4.709 4.570 0.001 0.000 0.283 66 c C 2.188 176.343 174.090 0.108 0.000 1.472 66 c CA 1.250 57.660 56.329 0.136 0.000 1.765 66 c CB -1.897 40.654 42.510 0.068 0.000 1.724 66 c HN 0.579 nan 8.230 nan 0.000 0.560 67 N N 0.049 118.787 118.700 0.064 0.000 2.235 67 N HA 0.378 5.118 4.740 0.001 0.000 0.209 67 N C 0.529 176.001 175.510 -0.062 0.000 1.122 67 N CA 0.482 53.533 53.050 0.002 0.000 0.845 67 N CB 0.380 38.848 38.487 -0.032 0.000 1.004 67 N HN 0.558 nan 8.380 nan 0.000 0.499 68 G N -1.114 107.663 108.800 -0.039 0.000 2.497 68 G HA2 0.333 4.293 3.960 0.001 0.000 0.686 68 G HA3 0.333 4.293 3.960 0.001 0.000 0.686 68 G C -0.559 173.768 174.900 -0.954 0.000 1.288 68 G CA -0.740 44.197 45.100 -0.270 0.000 0.899 68 G HN 0.412 nan 8.290 nan 0.000 0.608 69 G N -1.626 106.251 108.800 -1.539 0.000 2.428 69 G HA2 0.715 4.676 3.960 0.001 0.000 0.304 69 G HA3 0.715 4.676 3.960 0.001 0.000 0.304 69 G C -1.672 172.369 174.900 -1.430 0.000 1.303 69 G CA -0.499 43.376 45.100 -2.040 0.000 0.825 69 G HN 1.149 nan 8.290 nan 0.000 0.484 70 F N 0.300 119.823 119.950 -0.712 0.000 2.507 70 F HA 0.486 5.014 4.527 0.001 0.000 0.325 70 F C 1.413 177.088 175.800 -0.208 0.000 1.116 70 F CA -0.895 56.906 58.000 -0.332 0.000 0.930 70 F CB 2.381 41.200 39.000 -0.301 0.000 1.146 70 F HN 0.297 nan 8.300 nan 0.000 0.447 71 M N 0.571 120.154 119.600 -0.029 0.000 2.159 71 M HA -0.144 4.336 4.480 0.001 0.000 0.263 71 M C 2.278 178.137 176.300 -0.734 0.000 1.063 71 M CA 2.154 57.235 55.300 -0.366 0.000 1.110 71 M CB -0.862 31.534 32.600 -0.340 0.000 1.374 71 M HN 0.785 nan 8.290 nan 0.000 0.411 72 T N -2.630 111.683 114.554 -0.400 0.000 2.708 72 T HA -0.154 4.197 4.350 0.001 0.000 0.266 72 T C 1.913 176.301 174.700 -0.521 0.000 1.037 72 T CA 1.921 63.707 62.100 -0.524 0.000 1.146 72 T CB -1.400 67.318 68.868 -0.250 0.000 0.865 72 T HN 0.559 nan 8.240 nan 0.000 0.435 73 T N 0.477 114.901 114.554 -0.216 0.000 2.904 73 T HA 0.249 4.599 4.350 0.001 0.000 0.267 73 T C 2.306 176.970 174.700 -0.061 0.000 1.059 73 T CA 0.955 63.041 62.100 -0.024 0.000 1.137 73 T CB -0.778 68.157 68.868 0.111 0.000 0.879 73 T HN 0.504 nan 8.240 nan 0.000 0.467 74 A N 1.473 124.209 122.820 -0.140 0.000 1.883 74 A HA 0.064 4.385 4.320 0.001 0.000 0.217 74 A C 2.007 179.520 177.584 -0.117 0.000 1.186 74 A CA 1.589 53.551 52.037 -0.125 0.000 0.624 74 A CB -1.201 17.738 19.000 -0.102 0.000 0.822 74 A HN 0.486 nan 8.150 nan 0.000 0.444 75 F N -0.221 119.642 119.950 -0.145 0.000 2.091 75 F HA -0.206 4.322 4.527 0.002 0.000 0.299 75 F C 2.568 178.318 175.800 -0.083 0.000 1.103 75 F CA 1.685 59.592 58.000 -0.156 0.000 1.228 75 F CB -1.203 37.612 39.000 -0.309 0.000 0.984 75 F HN 0.299 nan 8.300 nan 0.000 0.477 76 Q N -0.495 119.359 119.800 0.091 0.000 2.124 76 Q HA -0.241 4.100 4.340 0.001 0.000 0.202 76 Q C 2.138 178.189 176.000 0.085 0.000 0.977 76 Q CA 1.606 57.537 55.803 0.213 0.000 0.850 76 Q CB -0.902 28.037 28.738 0.335 0.000 0.901 76 Q HN 0.537 nan 8.270 nan 0.000 0.429 77 Y N 0.145 120.240 120.300 -0.340 0.000 2.114 77 Y HA -0.235 4.316 4.550 0.001 0.000 0.282 77 Y C 1.645 177.384 175.900 -0.269 0.000 1.165 77 Y CA 2.078 59.769 58.100 -0.683 0.000 1.148 77 Y CB -0.284 37.556 38.460 -1.033 0.000 0.972 77 Y HN 0.181 nan 8.280 nan 0.000 0.504 78 I N -0.169 120.218 120.570 -0.306 0.000 2.315 78 I HA -0.297 3.873 4.170 0.001 0.000 0.248 78 I C 2.311 178.283 176.117 -0.242 0.000 1.117 78 I CA 1.407 62.510 61.300 -0.328 0.000 1.404 78 I CB -0.409 37.573 38.000 -0.030 0.000 1.071 78 I HN 0.268 nan 8.210 nan 0.000 0.419 79 I N 0.764 121.277 120.570 -0.096 0.000 2.142 79 I HA -0.298 3.872 4.170 0.001 0.000 0.240 79 I C 2.130 178.198 176.117 -0.082 0.000 1.078 79 I CA 1.495 62.773 61.300 -0.038 0.000 1.343 79 I CB -0.511 37.524 38.000 0.058 0.000 1.046 79 I HN 0.203 nan 8.210 nan 0.000 0.405 80 D N 0.534 120.887 120.400 -0.079 0.000 2.144 80 D HA -0.199 4.442 4.640 0.001 0.000 0.199 80 D C 1.845 178.053 176.300 -0.152 0.000 0.984 80 D CA 1.310 55.281 54.000 -0.048 0.000 0.834 80 D CB -0.538 40.315 40.800 0.088 0.000 0.955 80 D HN 0.244 nan 8.370 nan 0.000 0.465 81 N N 0.532 119.003 118.700 -0.382 0.000 2.494 81 N HA -0.093 4.648 4.740 0.001 0.000 0.182 81 N C -0.173 175.139 175.510 -0.331 0.000 1.076 81 N CA 0.337 53.082 53.050 -0.507 0.000 0.908 81 N CB 0.075 37.882 38.487 -1.133 0.000 0.967 81 N HN -0.023 nan 8.380 nan 0.000 0.449 82 K N -1.757 118.512 120.400 -0.219 0.000 3.160 82 K HA -0.147 4.173 4.320 0.001 0.000 0.280 82 K C -0.105 176.460 176.600 -0.058 0.000 1.154 82 K CA 0.509 56.738 56.287 -0.097 0.000 0.822 82 K CB -1.855 30.623 32.500 -0.035 0.000 1.239 82 K HN 0.455 nan 8.250 nan 0.000 0.489 83 G N 0.022 108.736 108.800 -0.144 0.000 2.340 83 G HA2 0.443 4.403 3.960 0.001 0.000 0.300 83 G HA3 0.443 4.403 3.960 0.001 0.000 0.300 83 G C -1.879 172.996 174.900 -0.042 0.000 1.488 83 G CA -0.661 44.438 45.100 -0.001 0.000 0.878 83 G HN 0.122 nan 8.290 nan 0.000 0.618 84 I N 0.367 121.036 120.570 0.165 0.000 2.686 84 I HA 0.442 4.613 4.170 0.001 0.000 0.295 84 I C -1.097 175.212 176.117 0.319 0.000 1.114 84 I CA -0.983 60.467 61.300 0.249 0.000 1.038 84 I CB 2.054 40.130 38.000 0.127 0.000 1.238 84 I HN 0.474 nan 8.210 nan 0.000 0.420 85 D N 4.378 125.012 120.400 0.389 0.000 2.344 85 D HA 0.206 4.846 4.640 0.001 0.000 0.244 85 D C -0.028 176.381 176.300 0.181 0.000 1.134 85 D CA 0.096 54.273 54.000 0.295 0.000 0.930 85 D CB 1.404 42.434 40.800 0.382 0.000 1.175 85 D HN 0.561 nan 8.370 nan 0.000 0.437 86 S N -0.177 115.612 115.700 0.149 0.000 2.579 86 S HA -0.037 4.434 4.470 0.001 0.000 0.275 86 S C 0.919 175.568 174.600 0.081 0.000 1.345 86 S CA -0.504 57.752 58.200 0.094 0.000 1.031 86 S CB 1.163 64.406 63.200 0.072 0.000 0.892 86 S HN 0.436 nan 8.310 nan 0.000 0.529 87 D N 2.423 122.858 120.400 0.059 0.000 2.149 87 D HA -0.123 4.518 4.640 0.001 0.000 0.198 87 D C 2.037 178.375 176.300 0.063 0.000 0.990 87 D CA 1.724 55.761 54.000 0.062 0.000 0.839 87 D CB -0.457 40.381 40.800 0.062 0.000 0.948 87 D HN 0.734 nan 8.370 nan 0.000 0.460 88 A N -0.035 122.806 122.820 0.035 0.000 1.908 88 A HA -0.181 4.140 4.320 0.001 0.000 0.218 88 A C 2.327 179.872 177.584 -0.064 0.000 1.181 88 A CA 2.437 54.474 52.037 0.001 0.000 0.627 88 A CB -0.907 18.091 19.000 -0.003 0.000 0.818 88 A HN 0.399 nan 8.150 nan 0.000 0.445 89 S N -3.248 112.383 115.700 -0.115 0.000 2.470 89 S HA 0.025 4.495 4.470 0.001 0.000 0.225 89 S C 0.640 175.131 174.600 -0.183 0.000 1.006 89 S CA 0.685 58.672 58.200 -0.354 0.000 0.934 89 S CB -0.271 62.578 63.200 -0.586 0.000 0.778 89 S HN 0.599 nan 8.310 nan 0.000 0.517 90 Y N 2.695 122.922 120.300 -0.121 0.000 2.497 90 Y HA 0.387 4.938 4.550 0.001 0.000 0.333 90 Y C -2.865 173.033 175.900 -0.003 0.000 1.046 90 Y CA -2.801 55.271 58.100 -0.046 0.000 1.160 90 Y CB 1.199 39.664 38.460 0.009 0.000 1.123 90 Y HN 0.198 nan 8.280 nan 0.000 0.638 91 P HA -0.063 nan 4.420 nan 0.000 0.272 91 P C -1.050 176.376 177.300 0.211 0.000 1.240 91 P CA 0.152 63.357 63.100 0.175 0.000 0.791 91 P CB 1.133 32.901 31.700 0.112 0.000 0.978 92 Y N 1.699 122.042 120.300 0.071 0.000 2.335 92 Y HA 0.144 4.695 4.550 0.001 0.000 0.331 92 Y C 1.197 177.142 175.900 0.075 0.000 1.094 92 Y CA 0.306 58.441 58.100 0.058 0.000 1.253 92 Y CB 0.732 39.267 38.460 0.126 0.000 1.203 92 Y HN 0.180 nan 8.280 nan 0.000 0.508 93 K N 4.440 124.526 120.400 -0.522 0.000 2.402 93 K HA 0.325 4.646 4.320 0.001 0.000 0.203 93 K C 0.580 176.847 176.600 -0.555 0.000 1.077 93 K CA 0.482 56.539 56.287 -0.383 0.000 1.051 93 K CB 0.278 32.675 32.500 -0.171 0.000 0.907 93 K HN 0.784 nan 8.250 nan 0.000 0.554 94 A N 2.324 124.444 122.820 -1.166 0.000 2.822 94 A HA -0.211 4.110 4.320 0.001 0.000 0.287 94 A C 0.289 177.716 177.584 -0.261 0.000 1.479 94 A CA 1.656 53.303 52.037 -0.651 0.000 0.779 94 A CB -2.240 16.599 19.000 -0.268 0.000 1.022 94 A HN 0.531 nan 8.150 nan 0.000 0.532 95 M N -2.746 116.712 119.600 -0.237 0.000 2.644 95 M HA 0.628 5.109 4.480 0.001 0.000 0.273 95 M C -1.542 174.717 176.300 -0.069 0.000 1.253 95 M CA -0.970 54.267 55.300 -0.104 0.000 0.852 95 M CB 1.141 33.694 32.600 -0.078 0.000 1.708 95 M HN 0.066 nan 8.290 nan 0.000 0.471 96 D N 2.874 123.260 120.400 -0.025 0.000 2.390 96 D HA 0.308 4.948 4.640 0.001 0.000 0.249 96 D C -0.667 175.635 176.300 0.003 0.000 1.144 96 D CA 0.494 54.494 54.000 -0.001 0.000 0.880 96 D CB 1.019 41.826 40.800 0.011 0.000 1.182 96 D HN 0.531 nan 8.370 nan 0.000 0.451 97 Q N 0.740 120.553 119.800 0.022 0.000 2.495 97 Q HA 0.321 4.661 4.340 0.001 0.000 0.287 97 Q C -0.417 175.617 176.000 0.058 0.000 1.078 97 Q CA -1.043 54.783 55.803 0.039 0.000 0.793 97 Q CB 2.355 31.128 28.738 0.058 0.000 1.459 97 Q HN 0.192 nan 8.270 nan 0.000 0.422 98 K N 0.548 120.981 120.400 0.054 0.000 2.485 98 K HA 0.011 4.332 4.320 0.001 0.000 0.277 98 K C -0.346 176.318 176.600 0.107 0.000 0.990 98 K CA -0.168 56.157 56.287 0.064 0.000 0.994 98 K CB 0.500 33.027 32.500 0.046 0.000 0.906 98 K HN 0.668 nan 8.250 nan 0.000 0.488 99 c N 4.652 123.324 118.600 0.121 0.000 2.592 99 c HA 0.024 4.594 4.570 0.001 0.000 0.408 99 c C 0.598 174.801 174.090 0.189 0.000 1.436 99 c CA 0.108 56.552 56.329 0.191 0.000 1.595 99 c CB -0.860 41.755 42.510 0.176 0.000 2.487 99 c HN 0.883 nan 8.230 nan 0.000 0.610 100 Q N 3.507 123.449 119.800 0.238 0.000 2.157 100 Q HA 0.144 4.485 4.340 0.001 0.000 0.229 100 Q C -0.463 175.572 176.000 0.058 0.000 0.827 100 Q CA -0.302 55.502 55.803 0.002 0.000 1.055 100 Q CB 0.315 28.858 28.738 -0.324 0.000 1.157 100 Q HN 0.888 nan 8.270 nan 0.000 0.482 101 Y N 1.949 122.410 120.300 0.268 0.000 2.811 101 Y HA -0.023 4.528 4.550 0.001 0.000 0.334 101 Y C -0.313 175.682 175.900 0.159 0.000 1.247 101 Y CA 0.534 58.819 58.100 0.309 0.000 1.526 101 Y CB 0.484 39.134 38.460 0.316 0.000 1.284 101 Y HN -0.009 nan 8.280 nan 0.000 0.586 102 D N 3.401 123.407 120.400 -0.657 0.000 2.863 102 D HA 0.114 4.755 4.640 0.001 0.000 0.245 102 D C 0.437 176.204 176.300 -0.889 0.000 1.211 102 D CA 0.103 53.754 54.000 -0.582 0.000 0.888 102 D CB 1.837 42.462 40.800 -0.291 0.000 1.483 102 D HN 0.649 nan 8.370 nan 0.000 0.533 103 S N 3.327 118.652 115.700 -0.624 0.000 2.469 103 S HA -0.227 4.244 4.470 0.001 0.000 0.238 103 S C 1.567 176.031 174.600 -0.226 0.000 0.998 103 S CA 0.952 58.975 58.200 -0.295 0.000 0.957 103 S CB -0.295 62.910 63.200 0.009 0.000 0.764 103 S HN 0.650 nan 8.310 nan 0.000 0.514 104 K N 0.393 120.588 120.400 -0.342 0.000 2.442 104 K HA -0.088 4.233 4.320 0.001 0.000 0.198 104 K C 0.601 176.973 176.600 -0.381 0.000 1.042 104 K CA 1.039 57.094 56.287 -0.387 0.000 0.958 104 K CB -0.461 31.722 32.500 -0.529 0.000 0.766 104 K HN 0.624 nan 8.250 nan 0.000 0.474 105 Y N 1.112 121.343 120.300 -0.114 0.000 2.636 105 Y HA 0.240 4.791 4.550 0.001 0.000 0.260 105 Y C 0.175 176.070 175.900 -0.009 0.000 1.177 105 Y CA -1.172 56.895 58.100 -0.054 0.000 1.209 105 Y CB 0.592 39.021 38.460 -0.051 0.000 1.166 105 Y HN -0.053 nan 8.280 nan 0.000 0.531 106 R N 1.542 122.101 120.500 0.100 0.000 2.502 106 R HA 0.131 4.471 4.340 0.001 0.000 0.292 106 R C 0.653 177.033 176.300 0.133 0.000 0.998 106 R CA 0.754 56.945 56.100 0.151 0.000 1.056 106 R CB 0.756 31.142 30.300 0.143 0.000 0.939 106 R HN 0.397 nan 8.270 nan 0.000 0.411 107 A N 3.583 126.486 122.820 0.138 0.000 2.192 107 A HA 0.402 4.722 4.320 0.001 0.000 0.208 107 A C 0.018 177.652 177.584 0.083 0.000 1.220 107 A CA 0.689 52.787 52.037 0.102 0.000 0.900 107 A CB 0.571 19.630 19.000 0.097 0.000 0.937 107 A HN 0.761 nan 8.150 nan 0.000 0.487 108 A N -1.000 121.874 122.820 0.090 0.000 2.612 108 A HA 0.675 4.995 4.320 0.001 0.000 0.293 108 A C -0.255 177.365 177.584 0.060 0.000 1.075 108 A CA 0.195 52.271 52.037 0.065 0.000 0.680 108 A CB 0.454 19.487 19.000 0.056 0.000 1.279 108 A HN 0.730 nan 8.150 nan 0.000 0.411 109 T N -2.492 112.085 114.554 0.037 0.000 2.910 109 T HA 0.721 5.071 4.350 0.001 0.000 0.287 109 T C -0.513 174.192 174.700 0.008 0.000 1.050 109 T CA -0.652 61.459 62.100 0.018 0.000 1.011 109 T CB 1.298 70.175 68.868 0.015 0.000 1.195 109 T HN 1.851 nan 8.240 nan 0.000 0.540 110 C N 1.260 120.558 119.300 -0.002 0.000 2.609 110 C HA 0.747 5.208 4.460 0.001 0.000 0.313 110 C C 1.388 176.377 174.990 -0.001 0.000 1.175 110 C CA 0.213 59.229 59.018 -0.004 0.000 1.434 110 C CB 0.937 28.688 27.740 0.018 0.000 2.005 110 C HN 1.144 nan 8.230 nan 0.000 0.471 111 S N 2.935 118.630 115.700 -0.008 0.000 2.514 111 S HA 0.302 4.773 4.470 0.001 0.000 0.223 111 S C 0.108 174.702 174.600 -0.010 0.000 1.046 111 S CA -0.028 58.167 58.200 -0.007 0.000 0.914 111 S CB -0.052 63.141 63.200 -0.013 0.000 0.807 111 S HN 0.956 nan 8.310 nan 0.000 0.497 112 K N -0.546 119.844 120.400 -0.016 0.000 2.658 112 K HA 0.502 4.823 4.320 0.001 0.000 0.293 112 K C -1.868 174.710 176.600 -0.038 0.000 1.026 112 K CA -1.150 55.106 56.287 -0.051 0.000 0.871 112 K CB 0.638 33.069 32.500 -0.115 0.000 1.524 112 K HN 0.281 nan 8.250 nan 0.000 0.400 113 Y N -2.076 118.123 120.300 -0.169 0.000 2.615 113 Y HA 0.739 5.290 4.550 0.002 0.000 0.341 113 Y C -1.376 174.352 175.900 -0.288 0.000 1.089 113 Y CA -0.972 56.952 58.100 -0.294 0.000 1.049 113 Y CB 2.331 40.675 38.460 -0.193 0.000 1.296 113 Y HN 0.559 nan 8.280 nan 0.000 0.470 114 T N 1.750 116.080 114.554 -0.372 0.000 2.848 114 T HA 0.347 4.698 4.350 0.001 0.000 0.285 114 T C -1.216 173.401 174.700 -0.139 0.000 0.995 114 T CA -0.854 61.011 62.100 -0.391 0.000 0.970 114 T CB 1.368 69.838 68.868 -0.664 0.000 0.976 114 T HN 0.641 nan 8.240 nan 0.000 0.441 115 E N 2.655 122.859 120.200 0.006 0.000 2.134 115 E HA 0.405 4.755 4.350 0.001 0.000 0.278 115 E C -0.261 176.388 176.600 0.082 0.000 0.959 115 E CA -0.548 55.922 56.400 0.117 0.000 0.783 115 E CB 1.362 31.169 29.700 0.178 0.000 1.095 115 E HN 0.438 nan 8.360 nan 0.000 0.399 116 L N 4.586 125.872 121.223 0.104 0.000 2.436 116 L HA 0.294 4.635 4.340 0.001 0.000 0.265 116 L C -1.741 175.166 176.870 0.062 0.000 1.168 116 L CA -1.950 52.941 54.840 0.085 0.000 0.815 116 L CB -0.004 42.106 42.059 0.085 0.000 1.109 116 L HN 0.325 nan 8.230 nan 0.000 0.462 117 P HA -0.072 nan 4.420 nan 0.000 0.269 117 P C -0.924 176.385 177.300 0.015 0.000 1.209 117 P CA -0.165 62.967 63.100 0.052 0.000 0.776 117 P CB 0.316 32.045 31.700 0.049 0.000 0.876 118 Y N 1.874 122.123 120.300 -0.085 0.000 2.729 118 Y HA 0.246 4.796 4.550 0.001 0.000 0.331 118 Y C 1.659 177.482 175.900 -0.128 0.000 1.208 118 Y CA 1.858 59.851 58.100 -0.180 0.000 1.521 118 Y CB -0.427 37.914 38.460 -0.198 0.000 1.233 118 Y HN 0.850 nan 8.280 nan 0.000 0.539 119 G N 4.985 113.327 108.800 -0.764 0.000 2.179 119 G HA2 -0.265 3.695 3.960 0.001 0.000 0.260 119 G HA3 -0.265 3.695 3.960 0.001 0.000 0.260 119 G C 0.126 174.909 174.900 -0.196 0.000 0.977 119 G CA -0.079 44.691 45.100 -0.550 0.000 0.641 119 G HN 0.590 nan 8.290 nan 0.000 0.533 120 R N 0.720 121.143 120.500 -0.128 0.000 2.296 120 R HA 0.310 4.651 4.340 0.001 0.000 0.327 120 R C 0.913 177.213 176.300 0.001 0.000 1.137 120 R CA -0.267 55.815 56.100 -0.031 0.000 1.020 120 R CB 0.577 30.875 30.300 -0.004 0.000 1.110 120 R HN 0.518 nan 8.270 nan 0.000 0.499 121 E N 1.278 121.513 120.200 0.058 0.000 2.208 121 E HA -0.172 4.179 4.350 0.001 0.000 0.193 121 E C 0.992 177.716 176.600 0.206 0.000 0.988 121 E CA 1.200 57.719 56.400 0.198 0.000 0.828 121 E CB 0.307 30.196 29.700 0.315 0.000 0.763 121 E HN 0.561 nan 8.360 nan 0.000 0.478 122 D N 0.532 120.989 120.400 0.094 0.000 2.117 122 D HA -0.129 4.511 4.640 0.001 0.000 0.198 122 D C 1.975 178.312 176.300 0.062 0.000 0.982 122 D CA 0.761 54.792 54.000 0.053 0.000 0.828 122 D CB -0.531 40.282 40.800 0.023 0.000 0.967 122 D HN 0.064 nan 8.370 nan 0.000 0.464 123 V N 0.672 120.621 119.914 0.058 0.000 2.427 123 V HA -0.172 3.948 4.120 0.001 0.000 0.248 123 V C 2.586 178.723 176.094 0.071 0.000 1.051 123 V CA 1.177 63.512 62.300 0.058 0.000 1.048 123 V CB -0.617 31.234 31.823 0.047 0.000 0.666 123 V HN 0.145 nan 8.190 nan 0.000 0.456 124 L N 0.582 121.841 121.223 0.061 0.000 2.046 124 L HA -0.164 4.176 4.340 0.001 0.000 0.208 124 L C 2.401 179.365 176.870 0.158 0.000 1.077 124 L CA 2.154 57.004 54.840 0.016 0.000 0.747 124 L CB -0.834 41.103 42.059 -0.203 0.000 0.896 124 L HN 0.259 nan 8.230 nan 0.000 0.432 125 K N -0.747 119.823 120.400 0.285 0.000 2.032 125 K HA -0.243 4.078 4.320 0.001 0.000 0.209 125 K C 2.172 178.861 176.600 0.150 0.000 1.048 125 K CA 1.580 57.968 56.287 0.169 0.000 0.927 125 K CB -0.258 32.148 32.500 -0.158 0.000 0.712 125 K HN 0.389 nan 8.250 nan 0.000 0.441 126 E N 0.607 120.871 120.200 0.106 0.000 2.077 126 E HA -0.184 4.167 4.350 0.001 0.000 0.193 126 E C 1.734 178.403 176.600 0.114 0.000 0.989 126 E CA 1.379 57.842 56.400 0.105 0.000 0.800 126 E CB -0.120 29.622 29.700 0.071 0.000 0.746 126 E HN 0.408 nan 8.360 nan 0.000 0.452 127 A N 0.606 123.478 122.820 0.085 0.000 1.898 127 A HA -0.116 4.205 4.320 0.001 0.000 0.216 127 A C 2.582 180.187 177.584 0.035 0.000 1.181 127 A CA 1.554 53.580 52.037 -0.018 0.000 0.620 127 A CB -0.682 18.292 19.000 -0.045 0.000 0.819 127 A HN 0.190 nan 8.150 nan 0.000 0.442 128 V N -0.143 119.894 119.914 0.205 0.000 2.407 128 V HA -0.234 3.887 4.120 0.001 0.000 0.248 128 V C 3.012 179.442 176.094 0.559 0.000 1.055 128 V CA 1.910 64.444 62.300 0.391 0.000 1.049 128 V CB -1.193 30.985 31.823 0.590 0.000 0.662 128 V HN 0.611 nan 8.190 nan 0.000 0.455 129 A N 0.145 123.241 122.820 0.460 0.000 1.898 129 A HA -0.152 4.168 4.320 0.001 0.000 0.216 129 A C 2.000 179.755 177.584 0.286 0.000 1.181 129 A CA 1.975 54.220 52.037 0.347 0.000 0.620 129 A CB -0.376 18.807 19.000 0.306 0.000 0.819 129 A HN 0.583 nan 8.150 nan 0.000 0.442 130 N N -1.576 117.260 118.700 0.226 0.000 2.348 130 N HA 0.077 4.817 4.740 0.001 0.000 0.183 130 N C 1.246 176.823 175.510 0.112 0.000 1.094 130 N CA 0.537 53.679 53.050 0.153 0.000 0.885 130 N CB 0.343 38.882 38.487 0.087 0.000 1.065 130 N HN 0.296 nan 8.380 nan 0.000 0.472 131 K N -0.259 120.146 120.400 0.008 0.000 2.325 131 K HA 0.408 4.729 4.320 0.001 0.000 0.203 131 K C 1.047 177.455 176.600 -0.321 0.000 1.128 131 K CA 0.574 56.728 56.287 -0.221 0.000 0.931 131 K CB 0.839 32.937 32.500 -0.669 0.000 1.125 131 K HN 0.160 nan 8.250 nan 0.000 0.487 132 G N 1.128 109.672 108.800 -0.426 0.000 2.356 132 G HA2 0.093 4.053 3.960 0.001 0.000 0.288 132 G HA3 0.093 4.053 3.960 0.001 0.000 0.288 132 G C -3.171 171.260 174.900 -0.782 0.000 1.302 132 G CA -1.095 43.361 45.100 -1.073 0.000 0.887 132 G HN -0.235 nan 8.290 nan 0.000 0.521 133 P HA 0.383 nan 4.420 nan 0.000 0.266 133 P C -0.318 176.889 177.300 -0.155 0.000 1.195 133 P CA -0.116 62.779 63.100 -0.342 0.000 0.768 133 P CB 1.040 32.591 31.700 -0.247 0.000 0.838 134 V N 3.028 122.923 119.914 -0.031 0.000 2.487 134 V HA 0.220 4.341 4.120 0.001 0.000 0.298 134 V C 0.168 176.300 176.094 0.065 0.000 1.028 134 V CA -0.476 61.853 62.300 0.048 0.000 0.860 134 V CB 1.862 33.707 31.823 0.036 0.000 0.991 134 V HN 0.432 nan 8.190 nan 0.000 0.427 135 S N 3.765 119.549 115.700 0.140 0.000 2.531 135 S HA 0.525 4.995 4.470 0.001 0.000 0.279 135 S C -0.097 174.544 174.600 0.069 0.000 1.305 135 S CA -0.373 57.895 58.200 0.114 0.000 1.058 135 S CB 0.981 64.301 63.200 0.200 0.000 0.899 135 S HN 0.893 nan 8.310 nan 0.000 0.493 136 V N 0.633 120.551 119.914 0.007 0.000 3.078 136 V HA 1.007 5.127 4.120 0.001 0.000 0.311 136 V C 0.109 176.193 176.094 -0.016 0.000 1.138 136 V CA -1.063 61.233 62.300 -0.007 0.000 1.007 136 V CB 1.613 33.385 31.823 -0.085 0.000 1.045 136 V HN 0.799 nan 8.190 nan 0.000 0.432 137 G N 0.739 109.561 108.800 0.036 0.000 2.371 137 G HA2 0.707 4.667 3.960 0.001 0.000 0.326 137 G HA3 0.707 4.667 3.960 0.001 0.000 0.326 137 G C -0.500 174.406 174.900 0.010 0.000 1.127 137 G CA -0.169 44.947 45.100 0.027 0.000 0.885 137 G HN 1.854 nan 8.290 nan 0.000 0.477 138 V N -0.625 119.272 119.914 -0.027 0.000 3.001 138 V HA 0.665 4.785 4.120 0.001 0.000 0.314 138 V C -0.855 175.208 176.094 -0.053 0.000 1.099 138 V CA -1.337 60.943 62.300 -0.033 0.000 0.989 138 V CB 2.211 34.009 31.823 -0.042 0.000 1.040 138 V HN 0.551 nan 8.190 nan 0.000 0.434 139 D N 2.345 122.725 120.400 -0.034 0.000 2.374 139 D HA 0.566 5.206 4.640 0.001 0.000 0.240 139 D C 0.572 176.805 176.300 -0.110 0.000 1.229 139 D CA 0.397 54.388 54.000 -0.016 0.000 0.895 139 D CB 1.225 42.073 40.800 0.079 0.000 1.046 139 D HN 0.981 nan 8.370 nan 0.000 0.498 140 A N 4.736 127.368 122.820 -0.314 0.000 2.500 140 A HA 0.158 4.479 4.320 0.001 0.000 0.267 140 A C 1.139 178.593 177.584 -0.217 0.000 1.290 140 A CA -0.372 51.237 52.037 -0.713 0.000 0.928 140 A CB 0.063 18.190 19.000 -1.454 0.000 1.066 140 A HN 0.494 nan 8.150 nan 0.000 0.516 141 R N 0.992 121.430 120.500 -0.104 0.000 4.031 141 R HA 0.237 4.577 4.340 0.001 0.000 0.269 141 R C -1.130 174.914 176.300 -0.426 0.000 1.668 141 R CA 0.104 56.114 56.100 -0.150 0.000 1.432 141 R CB -0.341 29.831 30.300 -0.214 0.000 1.374 141 R HN 0.605 nan 8.270 nan 0.000 0.681 142 H N -1.813 117.434 119.070 0.296 0.000 2.865 142 H HA 0.178 4.735 4.556 0.001 0.000 0.362 142 H C -1.889 173.721 175.328 0.469 0.000 1.114 142 H CA -1.950 54.285 56.048 0.312 0.000 1.208 142 H CB 2.010 31.944 29.762 0.286 0.000 1.727 142 H HN -0.116 nan 8.280 nan 0.000 0.534 143 P HA -0.231 nan 4.420 nan 0.000 0.216 143 P C 1.434 179.048 177.300 0.524 0.000 1.150 143 P CA 1.903 65.241 63.100 0.396 0.000 0.843 143 P CB 0.199 32.029 31.700 0.216 0.000 0.787 144 S N -1.635 114.377 115.700 0.520 0.000 2.419 144 S HA -0.204 4.267 4.470 0.001 0.000 0.235 144 S C 1.888 176.878 174.600 0.650 0.000 1.019 144 S CA 0.794 59.327 58.200 0.554 0.000 0.982 144 S CB -1.737 61.789 63.200 0.543 0.000 0.789 144 S HN 0.058 nan 8.310 nan 0.000 0.490 145 F N 1.626 121.863 119.950 0.479 0.000 2.113 145 F HA 0.092 4.620 4.527 0.001 0.000 0.297 145 F C 1.739 177.752 175.800 0.356 0.000 1.103 145 F CA 1.103 59.172 58.000 0.116 0.000 1.248 145 F CB -0.373 38.611 39.000 -0.027 0.000 0.999 145 F HN 0.146 nan 8.300 nan 0.000 0.475 146 F N 0.181 120.498 119.950 0.612 0.000 2.216 146 F HA -0.144 4.384 4.527 0.001 0.000 0.300 146 F C 1.964 178.010 175.800 0.410 0.000 1.085 146 F CA 1.169 59.507 58.000 0.564 0.000 1.326 146 F CB -0.672 38.519 39.000 0.318 0.000 1.027 146 F HN -0.083 nan 8.300 nan 0.000 0.497 147 L N -1.622 119.893 121.223 0.487 0.000 2.558 147 L HA -0.018 4.323 4.340 0.001 0.000 0.225 147 L C 0.273 177.251 176.870 0.179 0.000 1.128 147 L CA -0.298 54.718 54.840 0.292 0.000 0.868 147 L CB -0.636 41.576 42.059 0.255 0.000 1.006 147 L HN 0.072 nan 8.230 nan 0.000 0.454 148 Y N 1.201 121.516 120.300 0.025 0.000 2.717 148 Y HA -0.077 4.474 4.550 0.001 0.000 0.330 148 Y C 1.252 176.991 175.900 -0.269 0.000 1.217 148 Y CA 0.375 58.395 58.100 -0.134 0.000 1.506 148 Y CB 0.406 38.653 38.460 -0.356 0.000 1.268 148 Y HN -0.014 nan 8.280 nan 0.000 0.561 149 R N 2.595 122.529 120.500 -0.943 0.000 2.243 149 R HA 0.220 4.561 4.340 0.001 0.000 0.193 149 R C -0.366 175.355 176.300 -0.964 0.000 0.933 149 R CA 0.914 56.561 56.100 -0.756 0.000 1.105 149 R CB -0.140 29.941 30.300 -0.364 0.000 1.169 149 R HN 0.713 nan 8.270 nan 0.000 0.599 150 S N -1.703 113.347 115.700 -1.083 0.000 2.615 150 S HA 0.627 5.097 4.470 0.001 0.000 0.268 150 S C 0.044 174.485 174.600 -0.266 0.000 1.146 150 S CA -0.116 57.733 58.200 -0.586 0.000 0.818 150 S CB 1.911 64.943 63.200 -0.280 0.000 1.111 150 S HN 0.580 nan 8.310 nan 0.000 0.465 151 G N -0.419 108.363 108.800 -0.029 0.000 2.660 151 G HA2 0.027 3.987 3.960 0.001 0.000 0.215 151 G HA3 0.027 3.987 3.960 0.001 0.000 0.215 151 G C -0.824 174.197 174.900 0.201 0.000 1.345 151 G CA -0.465 44.672 45.100 0.061 0.000 0.877 151 G HN 1.772 nan 8.290 nan 0.000 0.549 152 V N 1.047 121.060 119.914 0.164 0.000 2.408 152 V HA 0.404 4.525 4.120 0.001 0.000 0.267 152 V C 0.335 176.606 176.094 0.295 0.000 1.047 152 V CA -0.234 62.187 62.300 0.202 0.000 0.937 152 V CB 0.904 32.830 31.823 0.172 0.000 0.999 152 V HN 0.810 nan 8.190 nan 0.000 0.472 153 Y N 6.592 127.005 120.300 0.188 0.000 2.496 153 Y HA 0.361 4.912 4.550 0.001 0.000 0.334 153 Y C -0.691 175.354 175.900 0.241 0.000 1.080 153 Y CA -0.376 57.840 58.100 0.193 0.000 1.355 153 Y CB 0.251 38.685 38.460 -0.043 0.000 1.193 153 Y HN 0.633 nan 8.280 nan 0.000 0.523 154 Y N 5.646 125.703 120.300 -0.406 0.000 2.386 154 Y HA 0.417 4.967 4.550 0.001 0.000 0.334 154 Y C -1.524 174.111 175.900 -0.441 0.000 1.002 154 Y CA -0.980 56.846 58.100 -0.457 0.000 1.068 154 Y CB 1.240 39.495 38.460 -0.343 0.000 1.203 154 Y HN 0.638 nan 8.280 nan 0.000 0.443 155 E N 8.750 128.571 120.200 -0.631 0.000 2.186 155 E HA 0.435 4.786 4.350 0.001 0.000 0.255 155 E C -2.430 173.948 176.600 -0.370 0.000 0.881 155 E CA -2.977 53.180 56.400 -0.406 0.000 0.752 155 E CB 1.593 31.086 29.700 -0.345 0.000 1.176 155 E HN 0.371 nan 8.360 nan 0.000 0.421 156 P HA -0.071 nan 4.420 nan 0.000 0.222 156 P C 0.423 177.671 177.300 -0.086 0.000 1.147 156 P CA 0.729 63.806 63.100 -0.039 0.000 0.790 156 P CB 0.433 32.218 31.700 0.141 0.000 0.780 157 S N -1.513 114.089 115.700 -0.164 0.000 2.593 157 S HA 0.045 4.516 4.470 0.001 0.000 0.217 157 S C 1.019 175.403 174.600 -0.360 0.000 0.966 157 S CA -0.277 57.819 58.200 -0.175 0.000 0.914 157 S CB -0.830 62.322 63.200 -0.081 0.000 0.776 157 S HN 0.210 nan 8.310 nan 0.000 0.523 158 c N 3.359 121.670 118.600 -0.481 0.000 2.689 158 c HA 0.436 5.007 4.570 0.001 0.000 0.409 158 c C 1.396 175.383 174.090 -0.172 0.000 1.293 158 c CA -0.086 55.978 56.329 -0.441 0.000 2.136 158 c CB -0.048 42.095 42.510 -0.612 0.000 2.719 158 c HN 0.633 nan 8.230 nan 0.000 0.644 159 T N 1.564 116.103 114.554 -0.026 0.000 2.883 159 T HA 0.405 4.755 4.350 0.001 0.000 0.284 159 T C 0.011 174.723 174.700 0.020 0.000 1.041 159 T CA -0.492 61.624 62.100 0.026 0.000 1.007 159 T CB 1.308 70.231 68.868 0.092 0.000 1.220 159 T HN 0.508 nan 8.240 nan 0.000 0.552 160 Q N 0.366 120.204 119.800 0.062 0.000 2.360 160 Q HA 0.323 4.664 4.340 0.001 0.000 0.202 160 Q C -0.239 175.854 176.000 0.156 0.000 0.915 160 Q CA 0.005 55.863 55.803 0.092 0.000 0.943 160 Q CB 0.016 28.839 28.738 0.141 0.000 1.064 160 Q HN 0.481 nan 8.270 nan 0.000 0.511 161 N N 1.101 119.882 118.700 0.135 0.000 2.415 161 N HA 0.095 4.836 4.740 0.001 0.000 0.250 161 N C -0.460 175.123 175.510 0.121 0.000 1.127 161 N CA -0.040 53.098 53.050 0.146 0.000 0.945 161 N CB 1.153 39.701 38.487 0.101 0.000 1.196 161 N HN 0.021 nan 8.380 nan 0.000 0.499 162 V N 0.735 120.746 119.914 0.161 0.000 2.644 162 V HA 0.531 4.652 4.120 0.001 0.000 0.295 162 V C 0.533 176.657 176.094 0.050 0.000 1.053 162 V CA -0.638 61.727 62.300 0.109 0.000 0.987 162 V CB 1.476 33.404 31.823 0.174 0.000 1.006 162 V HN 0.722 nan 8.190 nan 0.000 0.472 163 N N -0.065 118.644 118.700 0.015 0.000 2.039 163 N HA 0.201 4.942 4.740 0.001 0.000 0.228 163 N C -0.422 175.108 175.510 0.033 0.000 1.369 163 N CA -0.195 52.852 53.050 -0.004 0.000 0.806 163 N CB -0.113 38.368 38.487 -0.010 0.000 1.190 163 N HN 0.938 nan 8.380 nan 0.000 0.506 164 H N -0.051 118.944 119.070 -0.125 0.000 2.934 164 H HA 0.662 5.219 4.556 0.001 0.000 0.340 164 H C -0.622 174.622 175.328 -0.140 0.000 1.008 164 H CA -0.719 55.233 56.048 -0.161 0.000 1.317 164 H CB 1.352 30.918 29.762 -0.327 0.000 1.670 164 H HN 0.234 nan 8.280 nan 0.000 0.516 165 G N 3.725 112.255 108.800 -0.451 0.000 2.339 165 G HA2 0.523 4.484 3.960 0.001 0.000 0.287 165 G HA3 0.523 4.484 3.960 0.001 0.000 0.287 165 G C -0.490 174.108 174.900 -0.504 0.000 1.163 165 G CA 0.186 45.087 45.100 -0.331 0.000 0.872 165 G HN 0.721 nan 8.290 nan 0.000 0.464 166 V N 0.512 120.238 119.914 -0.313 0.000 3.105 166 V HA 0.850 4.971 4.120 0.001 0.000 0.311 166 V C -1.142 174.883 176.094 -0.115 0.000 1.287 166 V CA -1.392 60.754 62.300 -0.256 0.000 1.066 166 V CB 1.779 33.470 31.823 -0.221 0.000 1.105 166 V HN 0.666 nan 8.190 nan 0.000 0.462 167 L N 0.943 122.125 121.223 -0.068 0.000 2.376 167 L HA 0.728 5.068 4.340 0.001 0.000 0.275 167 L C -0.638 176.266 176.870 0.057 0.000 0.987 167 L CA -0.333 54.505 54.840 -0.002 0.000 0.828 167 L CB 1.711 43.773 42.059 0.006 0.000 1.249 167 L HN 0.639 nan 8.230 nan 0.000 0.409 168 V N 6.185 126.136 119.914 0.062 0.000 2.405 168 V HA 0.125 4.245 4.120 0.001 0.000 0.264 168 V C 0.969 177.185 176.094 0.203 0.000 1.048 168 V CA 0.223 62.610 62.300 0.146 0.000 0.966 168 V CB 1.084 32.943 31.823 0.061 0.000 1.015 168 V HN 0.683 nan 8.190 nan 0.000 0.477 169 V N 2.227 122.317 119.914 0.294 0.000 3.483 169 V HA 0.807 4.928 4.120 0.001 0.000 0.301 169 V C 0.686 177.063 176.094 0.472 0.000 1.389 169 V CA 0.694 63.202 62.300 0.346 0.000 1.101 169 V CB -0.266 31.762 31.823 0.343 0.000 0.971 169 V HN 0.972 nan 8.190 nan 0.000 0.434 170 G N -0.069 109.000 108.800 0.448 0.000 2.317 170 G HA2 0.514 4.475 3.960 0.001 0.000 0.293 170 G HA3 0.514 4.475 3.960 0.001 0.000 0.293 170 G C -1.585 173.570 174.900 0.426 0.000 1.287 170 G CA -0.102 45.193 45.100 0.324 0.000 0.850 170 G HN 1.068 nan 8.290 nan 0.000 0.515 171 Y N -2.435 117.964 120.300 0.165 0.000 2.689 171 Y HA 0.896 5.446 4.550 0.001 0.000 0.333 171 Y C 0.303 175.970 175.900 -0.388 0.000 1.208 171 Y CA -0.491 57.548 58.100 -0.101 0.000 1.055 171 Y CB 1.137 39.443 38.460 -0.256 0.000 1.304 171 Y HN 1.996 nan 8.280 nan 0.000 0.455 172 G N 0.110 108.503 108.800 -0.679 0.000 2.435 172 G HA2 0.448 4.408 3.960 0.001 0.000 0.228 172 G HA3 0.448 4.408 3.960 0.001 0.000 0.228 172 G C -2.349 171.986 174.900 -0.942 0.000 1.198 172 G CA -0.288 44.391 45.100 -0.701 0.000 0.948 172 G HN 1.295 nan 8.290 nan 0.000 0.487 173 D N -1.183 118.898 120.400 -0.530 0.000 2.736 173 D HA 0.471 5.112 4.640 0.001 0.000 0.223 173 D C -1.772 174.644 176.300 0.194 0.000 1.231 173 D CA -0.607 53.302 54.000 -0.152 0.000 0.818 173 D CB 2.539 43.274 40.800 -0.108 0.000 1.587 173 D HN 0.648 nan 8.370 nan 0.000 0.463 174 L N 1.763 123.151 121.223 0.274 0.000 2.301 174 L HA 0.369 4.709 4.340 0.001 0.000 0.278 174 L C -0.295 176.631 176.870 0.092 0.000 1.022 174 L CA -0.035 54.923 54.840 0.197 0.000 0.854 174 L CB -0.364 41.799 42.059 0.173 0.000 1.226 174 L HN 0.644 nan 8.230 nan 0.000 0.429 175 N N 4.133 122.867 118.700 0.056 0.000 2.714 175 N HA -0.225 4.516 4.740 0.001 0.000 0.252 175 N C 1.004 176.523 175.510 0.013 0.000 1.014 175 N CA 0.651 53.716 53.050 0.025 0.000 0.735 175 N CB -1.008 37.489 38.487 0.018 0.000 0.924 175 N HN 1.163 nan 8.380 nan 0.000 0.540 176 G N -0.498 108.307 108.800 0.008 0.000 2.253 176 G HA2 -0.409 3.551 3.960 0.001 0.000 0.251 176 G HA3 -0.409 3.551 3.960 0.001 0.000 0.251 176 G C 0.172 175.063 174.900 -0.015 0.000 0.998 176 G CA 0.675 45.767 45.100 -0.013 0.000 0.621 176 G HN 0.538 nan 8.290 nan 0.000 0.524 177 K N 2.088 122.499 120.400 0.017 0.000 2.338 177 K HA 0.424 4.744 4.320 0.001 0.000 0.290 177 K C 0.478 177.111 176.600 0.056 0.000 1.069 177 K CA -0.110 56.194 56.287 0.027 0.000 0.941 177 K CB 0.120 32.650 32.500 0.050 0.000 1.023 177 K HN 0.485 nan 8.250 nan 0.000 0.477 178 E N 3.318 123.502 120.200 -0.027 0.000 2.354 178 E HA 0.096 4.447 4.350 0.001 0.000 0.269 178 E C -0.817 175.753 176.600 -0.051 0.000 1.036 178 E CA -0.262 56.058 56.400 -0.133 0.000 0.876 178 E CB 0.580 30.152 29.700 -0.213 0.000 1.009 178 E HN 0.501 nan 8.360 nan 0.000 0.416 179 Y N -1.038 119.176 120.300 -0.145 0.000 2.615 179 Y HA 0.542 5.093 4.550 0.001 0.000 0.341 179 Y C -1.640 174.140 175.900 -0.199 0.000 1.089 179 Y CA -1.764 56.277 58.100 -0.097 0.000 1.049 179 Y CB 0.656 39.148 38.460 0.053 0.000 1.296 179 Y HN 0.434 nan 8.280 nan 0.000 0.470 180 W N 2.888 124.436 121.300 0.414 0.000 2.433 180 W HA 0.583 5.243 4.660 0.001 0.000 0.315 180 W C -0.958 175.835 176.519 0.457 0.000 1.087 180 W CA -0.817 56.752 57.345 0.373 0.000 1.205 180 W CB 1.774 31.386 29.460 0.252 0.000 1.288 180 W HN 0.507 nan 8.180 nan 0.000 0.504 181 L N 5.316 126.951 121.223 0.688 0.000 2.261 181 L HA 0.509 4.850 4.340 0.001 0.000 0.289 181 L C -0.706 176.418 176.870 0.424 0.000 1.059 181 L CA -0.348 54.787 54.840 0.492 0.000 0.816 181 L CB 0.297 42.606 42.059 0.416 0.000 1.191 181 L HN 0.191 nan 8.230 nan 0.000 0.431 182 V N 5.629 125.755 119.914 0.353 0.000 2.417 182 V HA 0.373 4.493 4.120 0.001 0.000 0.291 182 V C 0.084 176.300 176.094 0.203 0.000 1.024 182 V CA -0.909 61.541 62.300 0.249 0.000 0.861 182 V CB 1.531 33.451 31.823 0.162 0.000 0.985 182 V HN 0.666 nan 8.190 nan 0.000 0.436 183 K N 3.992 124.443 120.400 0.085 0.000 2.276 183 K HA 0.279 4.599 4.320 0.001 0.000 0.285 183 K C -0.210 176.227 176.600 -0.272 0.000 1.062 183 K CA -0.259 55.858 56.287 -0.284 0.000 0.918 183 K CB 0.496 32.901 32.500 -0.157 0.000 1.055 183 K HN 0.710 nan 8.250 nan 0.000 0.477 184 N N 0.720 119.206 118.700 -0.357 0.000 2.502 184 N HA 0.204 4.945 4.740 0.001 0.000 0.280 184 N C -0.722 174.544 175.510 -0.407 0.000 1.223 184 N CA -0.530 52.280 53.050 -0.400 0.000 0.966 184 N CB 1.418 39.585 38.487 -0.533 0.000 1.203 184 N HN 0.480 nan 8.380 nan 0.000 0.565 185 S N -0.358 115.067 115.700 -0.458 0.000 2.668 185 S HA 0.272 4.742 4.470 0.001 0.000 0.244 185 S C -0.553 173.921 174.600 -0.209 0.000 1.140 185 S CA -0.660 57.253 58.200 -0.479 0.000 1.134 185 S CB -0.548 62.205 63.200 -0.744 0.000 0.954 185 S HN 0.528 nan 8.310 nan 0.000 0.490 186 W N 2.269 123.372 121.300 -0.329 0.000 3.067 186 W HA 0.612 5.272 4.660 0.001 0.000 0.417 186 W C 1.149 177.697 176.519 0.048 0.000 1.029 186 W CA -0.464 56.734 57.345 -0.244 0.000 1.992 186 W CB -0.376 28.853 29.460 -0.385 0.000 1.122 186 W HN 0.770 nan 8.180 nan 0.000 0.681 187 G N 0.822 109.757 108.800 0.225 0.000 2.796 187 G HA2 -0.316 3.644 3.960 0.001 0.000 0.571 187 G HA3 -0.316 3.644 3.960 0.001 0.000 0.571 187 G C 0.239 175.211 174.900 0.120 0.000 1.370 187 G CA -0.012 45.188 45.100 0.168 0.000 0.856 187 G HN 0.440 nan 8.290 nan 0.000 0.538 188 H N -0.473 118.672 119.070 0.126 0.000 2.547 188 H HA 0.260 4.817 4.556 0.001 0.000 0.266 188 H C 1.590 176.989 175.328 0.119 0.000 0.988 188 H CA 1.039 57.152 56.048 0.110 0.000 1.147 188 H CB 0.074 29.880 29.762 0.072 0.000 1.365 188 H HN 0.340 nan 8.280 nan 0.000 0.589 189 N N 0.132 119.008 118.700 0.294 0.000 2.254 189 N HA 0.018 4.758 4.740 0.001 0.000 0.190 189 N C -0.369 175.275 175.510 0.224 0.000 1.107 189 N CA -0.139 53.058 53.050 0.245 0.000 0.869 189 N CB 0.180 38.776 38.487 0.182 0.000 0.983 189 N HN 0.306 nan 8.380 nan 0.000 0.487 190 F N 2.175 122.219 119.950 0.158 0.000 2.456 190 F HA 0.411 4.938 4.527 0.001 0.000 0.358 190 F C 1.434 177.318 175.800 0.139 0.000 1.095 190 F CA 0.221 58.325 58.000 0.174 0.000 1.216 190 F CB 0.194 39.341 39.000 0.245 0.000 1.125 190 F HN 0.278 nan 8.300 nan 0.000 0.549 191 G N 5.444 113.752 108.800 -0.820 0.000 2.611 191 G HA2 -0.338 3.622 3.960 0.001 0.000 0.301 191 G HA3 -0.338 3.622 3.960 0.001 0.000 0.301 191 G C -0.109 174.653 174.900 -0.230 0.000 1.233 191 G CA 0.429 45.133 45.100 -0.660 0.000 0.993 191 G HN 0.793 nan 8.290 nan 0.000 0.553 192 E N 2.233 122.422 120.200 -0.019 0.000 1.979 192 E HA 0.404 4.755 4.350 0.001 0.000 0.285 192 E C 0.087 176.786 176.600 0.165 0.000 1.188 192 E CA 0.301 56.730 56.400 0.048 0.000 1.214 192 E CB -0.265 29.481 29.700 0.077 0.000 1.210 192 E HN 0.525 nan 8.360 nan 0.000 0.477 193 E N 0.604 120.881 120.200 0.128 0.000 2.360 193 E HA -0.300 4.050 4.350 0.001 0.000 0.238 193 E C 0.753 177.539 176.600 0.309 0.000 1.186 193 E CA 0.337 56.857 56.400 0.200 0.000 0.719 193 E CB -1.279 28.512 29.700 0.153 0.000 1.236 193 E HN 0.927 nan 8.360 nan 0.000 0.386 194 G N -1.666 107.293 108.800 0.265 0.000 2.201 194 G HA2 -0.301 3.660 3.960 0.001 0.000 0.212 194 G HA3 -0.301 3.660 3.960 0.001 0.000 0.212 194 G C -0.242 174.642 174.900 -0.027 0.000 0.994 194 G CA 0.044 45.244 45.100 0.167 0.000 0.644 194 G HN 0.262 nan 8.290 nan 0.000 0.508 195 Y N -0.253 120.154 120.300 0.179 0.000 2.487 195 Y HA 0.798 5.348 4.550 0.001 0.000 0.337 195 Y C 0.369 176.334 175.900 0.107 0.000 1.076 195 Y CA -0.955 57.224 58.100 0.132 0.000 1.115 195 Y CB 1.858 40.371 38.460 0.089 0.000 1.235 195 Y HN 0.254 nan 8.280 nan 0.000 0.468 196 I N 2.224 122.890 120.570 0.159 0.000 2.569 196 I HA 0.490 4.660 4.170 0.001 0.000 0.290 196 I C -1.220 174.860 176.117 -0.062 0.000 1.088 196 I CA -0.872 60.322 61.300 -0.176 0.000 1.047 196 I CB 1.231 38.869 38.000 -0.603 0.000 1.237 196 I HN 0.605 nan 8.210 nan 0.000 0.421 197 R N 8.021 128.474 120.500 -0.078 0.000 2.196 197 R HA 0.540 4.881 4.340 0.001 0.000 0.340 197 R C -0.976 175.390 176.300 0.110 0.000 1.043 197 R CA -0.376 55.717 56.100 -0.013 0.000 0.883 197 R CB 1.213 31.298 30.300 -0.359 0.000 1.078 197 R HN 0.588 nan 8.270 nan 0.000 0.462 198 M N 1.857 121.633 119.600 0.293 0.000 2.404 198 M HA 0.361 4.842 4.480 0.001 0.000 0.338 198 M C 0.205 176.774 176.300 0.448 0.000 1.150 198 M CA -0.836 54.709 55.300 0.409 0.000 1.016 198 M CB 2.072 34.942 32.600 0.450 0.000 1.672 198 M HN 0.587 nan 8.290 nan 0.000 0.448 199 A N 2.988 126.039 122.820 0.385 0.000 2.567 199 A HA 0.159 4.479 4.320 0.001 0.000 0.240 199 A C -0.036 177.724 177.584 0.292 0.000 1.053 199 A CA 0.446 52.638 52.037 0.258 0.000 0.755 199 A CB -0.010 19.066 19.000 0.126 0.000 0.978 199 A HN 0.904 nan 8.150 nan 0.000 0.507 200 R N 2.518 123.064 120.500 0.076 0.000 2.589 200 R HA 0.378 4.719 4.340 0.001 0.000 0.293 200 R C -0.257 176.016 176.300 -0.045 0.000 0.963 200 R CA -0.537 55.493 56.100 -0.116 0.000 0.905 200 R CB 0.514 30.328 30.300 -0.809 0.000 1.144 200 R HN 0.823 nan 8.270 nan 0.000 0.459 201 N N 2.343 121.071 118.700 0.047 0.000 2.735 201 N HA -0.153 4.588 4.740 0.001 0.000 0.248 201 N C -1.203 174.342 175.510 0.058 0.000 1.083 201 N CA 0.912 53.983 53.050 0.034 0.000 0.703 201 N CB -0.436 38.018 38.487 -0.055 0.000 1.005 201 N HN 0.627 nan 8.380 nan 0.000 0.550 202 K N 0.065 120.541 120.400 0.126 0.000 3.167 202 K HA 0.347 4.668 4.320 0.001 0.000 0.208 202 K C 0.891 177.609 176.600 0.197 0.000 1.159 202 K CA 0.263 56.639 56.287 0.149 0.000 1.018 202 K CB 0.081 32.684 32.500 0.171 0.000 0.927 202 K HN 0.396 nan 8.250 nan 0.000 0.476 203 G N 2.693 111.581 108.800 0.146 0.000 2.298 203 G HA2 -0.319 3.641 3.960 0.001 0.000 0.287 203 G HA3 -0.319 3.641 3.960 0.001 0.000 0.287 203 G C 0.151 175.129 174.900 0.129 0.000 1.075 203 G CA 0.392 45.568 45.100 0.127 0.000 0.960 203 G HN 0.564 nan 8.290 nan 0.000 0.502 204 N N -0.643 118.136 118.700 0.131 0.000 2.727 204 N HA -0.227 4.513 4.740 0.001 0.000 0.251 204 N C 0.110 175.685 175.510 0.108 0.000 1.040 204 N CA 1.408 54.506 53.050 0.079 0.000 0.712 204 N CB -1.775 36.686 38.487 -0.044 0.000 0.912 204 N HN 0.972 nan 8.380 nan 0.000 0.545 205 H N 0.628 119.757 119.070 0.099 0.000 2.886 205 H HA 0.143 4.699 4.556 0.001 0.000 0.329 205 H C 0.951 176.319 175.328 0.067 0.000 1.044 205 H CA 1.411 57.497 56.048 0.065 0.000 1.456 205 H CB 0.332 30.151 29.762 0.095 0.000 1.464 205 H HN 0.607 nan 8.280 nan 0.000 0.573 206 c N 3.144 121.467 118.600 -0.462 0.000 4.265 206 c HA -0.207 4.364 4.570 0.001 0.000 0.287 206 c C 1.596 175.648 174.090 -0.063 0.000 1.451 206 c CA 1.009 57.198 56.329 -0.233 0.000 1.966 206 c CB -2.375 40.067 42.510 -0.113 0.000 1.302 206 c HN 1.253 nan 8.230 nan 0.000 0.794 207 G N -0.442 108.325 108.800 -0.054 0.000 2.198 207 G HA2 -0.350 3.610 3.960 0.001 0.000 0.260 207 G HA3 -0.350 3.610 3.960 0.001 0.000 0.260 207 G C 0.559 175.406 174.900 -0.088 0.000 1.025 207 G CA 0.543 45.607 45.100 -0.059 0.000 0.769 207 G HN 1.005 nan 8.290 nan 0.000 0.507 208 I N -0.192 120.337 120.570 -0.068 0.000 2.335 208 I HA 0.050 4.221 4.170 0.001 0.000 0.251 208 I C 2.432 178.402 176.117 -0.246 0.000 1.129 208 I CA 2.305 63.529 61.300 -0.127 0.000 1.402 208 I CB 0.044 37.979 38.000 -0.108 0.000 1.069 208 I HN 0.424 nan 8.210 nan 0.000 0.424 209 A N -1.232 121.431 122.820 -0.261 0.000 2.423 209 A HA 0.178 4.498 4.320 0.001 0.000 0.246 209 A C 2.032 179.334 177.584 -0.471 0.000 1.278 209 A CA 0.357 52.203 52.037 -0.318 0.000 0.903 209 A CB -0.266 18.590 19.000 -0.240 0.000 0.997 209 A HN 0.372 nan 8.150 nan 0.000 0.510 210 S N -0.294 115.091 115.700 -0.525 0.000 2.345 210 S HA 0.041 4.511 4.470 0.001 0.000 0.220 210 S C 0.003 174.035 174.600 -0.946 0.000 1.031 210 S CA 1.119 58.741 58.200 -0.962 0.000 0.996 210 S CB -0.240 62.621 63.200 -0.565 0.000 0.882 210 S HN 0.545 nan 8.310 nan 0.000 0.445 211 F N 1.508 121.438 119.950 -0.034 0.000 2.646 211 F HA 0.424 4.951 4.527 0.001 0.000 0.336 211 F C -2.992 172.819 175.800 0.019 0.000 1.437 211 F CA -2.461 55.563 58.000 0.040 0.000 1.142 211 F CB 0.919 39.969 39.000 0.083 0.000 1.530 211 F HN -0.050 nan 8.300 nan 0.000 0.591 212 P HA 0.511 nan 4.420 nan 0.000 0.288 212 P C -0.549 176.852 177.300 0.169 0.000 1.267 212 P CA -0.432 62.722 63.100 0.089 0.000 0.815 212 P CB 1.922 33.621 31.700 -0.001 0.000 0.989 213 S N 1.214 117.044 115.700 0.216 0.000 2.570 213 S HA 0.820 5.290 4.470 0.001 0.000 0.270 213 S C -1.540 173.252 174.600 0.320 0.000 1.149 213 S CA -0.781 57.578 58.200 0.265 0.000 0.837 213 S CB 1.192 64.599 63.200 0.345 0.000 1.124 213 S HN 0.522 nan 8.310 nan 0.000 0.465 214 Y N -1.250 119.108 120.300 0.096 0.000 2.534 214 Y HA 0.905 5.455 4.550 0.000 0.000 0.345 214 Y C -3.407 172.298 175.900 -0.325 0.000 1.031 214 Y CA -2.511 55.527 58.100 -0.104 0.000 1.022 214 Y CB 1.503 39.911 38.460 -0.087 0.000 1.292 214 Y HN 0.577 nan 8.280 nan 0.000 0.459 215 P HA 0.433 nan 4.420 nan 0.000 0.283 215 P C -1.368 175.824 177.300 -0.180 0.000 1.271 215 P CA -0.420 62.314 63.100 -0.610 0.000 0.841 215 P CB 2.374 33.493 31.700 -0.967 0.000 1.122 216 E N 0.161 120.279 120.200 -0.135 0.000 2.288 216 E HA 0.428 4.778 4.350 0.001 0.000 0.268 216 E C 0.026 176.598 176.600 -0.046 0.000 0.885 216 E CA -0.998 55.376 56.400 -0.044 0.000 0.767 216 E CB 1.610 31.309 29.700 -0.001 0.000 1.220 216 E HN 0.287 nan 8.360 nan 0.000 0.427 217 I N 0.000 120.556 120.570 -0.024 0.000 2.984 217 I HA 0.000 4.171 4.170 0.001 0.000 0.288 217 I CA 0.000 61.291 61.300 -0.014 0.000 1.566 217 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 217 I HN 0.000 nan 8.210 nan 0.000 0.494