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_B 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 0.000 176.907 176.870 0.061 0.000 1.165 1 L CA 0.000 54.871 54.840 0.051 0.000 0.813 1 L CB 0.000 42.095 42.059 0.061 0.000 0.961 2 P HA 0.148 nan 4.420 nan 0.000 0.268 2 P C -0.266 177.105 177.300 0.119 0.000 1.205 2 P CA -0.231 62.897 63.100 0.045 0.000 0.771 2 P CB 0.609 32.293 31.700 -0.027 0.000 0.858 3 D N -0.364 120.064 120.400 0.048 0.000 2.219 3 D HA -0.028 4.614 4.640 0.003 0.000 0.205 3 D C 0.048 176.400 176.300 0.087 0.000 0.970 3 D CA 1.298 55.337 54.000 0.066 0.000 0.851 3 D CB 0.182 40.979 40.800 -0.005 0.000 0.943 3 D HN 0.266 nan 8.370 nan 0.000 0.488 4 S N -0.893 114.742 115.700 -0.108 0.000 2.546 4 S HA 0.595 5.068 4.470 0.003 0.000 0.274 4 S C -0.694 173.538 174.600 -0.613 0.000 1.121 4 S CA -0.811 57.160 58.200 -0.383 0.000 0.887 4 S CB 3.152 66.218 63.200 -0.225 0.000 1.094 4 S HN -0.188 nan 8.310 nan 0.000 0.474 5 V N 1.905 121.266 119.914 -0.922 0.000 2.841 5 V HA 0.641 4.763 4.120 0.003 0.000 0.310 5 V C -1.465 174.339 176.094 -0.482 0.000 1.090 5 V CA -0.619 61.237 62.300 -0.740 0.000 0.930 5 V CB 2.209 33.524 31.823 -0.847 0.000 1.014 5 V HN 0.920 nan 8.190 nan 0.000 0.425 6 D N 2.112 122.269 120.400 -0.405 0.000 2.386 6 D HA 0.266 4.908 4.640 0.003 0.000 0.247 6 D C -0.014 176.166 176.300 -0.200 0.000 1.336 6 D CA -0.441 53.438 54.000 -0.201 0.000 0.976 6 D CB 1.162 41.888 40.800 -0.124 0.000 1.257 6 D HN 0.487 nan 8.370 nan 0.000 0.570 7 W N 2.642 123.935 121.300 -0.013 0.000 2.525 7 W HA 0.029 4.690 4.660 0.002 0.000 0.259 7 W C 2.163 178.690 176.519 0.013 0.000 1.253 7 W CA 0.044 57.393 57.345 0.006 0.000 1.262 7 W CB 0.209 29.689 29.460 0.033 0.000 1.122 7 W HN 0.309 nan 8.180 nan 0.000 0.607 8 R N 0.419 121.024 120.500 0.174 0.000 2.105 8 R HA -0.168 4.174 4.340 0.003 0.000 0.239 8 R C 1.681 178.016 176.300 0.059 0.000 1.135 8 R CA 1.624 57.786 56.100 0.103 0.000 0.967 8 R CB -0.491 29.818 30.300 0.015 0.000 0.861 8 R HN 0.332 nan 8.270 nan 0.000 0.442 9 E N 0.532 120.733 120.200 0.003 0.000 2.265 9 E HA -0.172 4.180 4.350 0.003 0.000 0.196 9 E C 1.094 177.693 176.600 -0.002 0.000 0.996 9 E CA 1.029 57.413 56.400 -0.026 0.000 0.832 9 E CB 0.135 29.783 29.700 -0.086 0.000 0.756 9 E HN 0.174 nan 8.360 nan 0.000 0.491 10 K N -0.726 119.699 120.400 0.042 0.000 2.387 10 K HA 0.146 4.469 4.320 0.003 0.000 0.198 10 K C 0.682 177.367 176.600 0.141 0.000 1.022 10 K CA 0.486 56.829 56.287 0.093 0.000 1.128 10 K CB 0.958 33.545 32.500 0.146 0.000 0.853 10 K HN 0.159 nan 8.250 nan 0.000 0.523 11 G N 0.177 109.051 108.800 0.124 0.000 2.198 11 G HA2 -0.295 3.667 3.960 0.003 0.000 0.260 11 G HA3 -0.295 3.667 3.960 0.003 0.000 0.260 11 G C 0.672 175.652 174.900 0.133 0.000 1.025 11 G CA 0.386 45.554 45.100 0.112 0.000 0.769 11 G HN 0.428 nan 8.290 nan 0.000 0.507 12 C N -0.176 119.236 119.300 0.186 0.000 2.855 12 C HA 0.523 4.985 4.460 0.003 0.000 0.279 12 C C 1.059 176.121 174.990 0.120 0.000 1.270 12 C CA 0.032 59.141 59.018 0.152 0.000 1.702 12 C CB -0.560 27.298 27.740 0.197 0.000 1.949 12 C HN 0.424 nan 8.230 nan 0.000 0.618 13 V N 1.642 121.645 119.914 0.148 0.000 2.487 13 V HA 0.424 4.546 4.120 0.003 0.000 0.298 13 V C 0.499 176.676 176.094 0.138 0.000 1.028 13 V CA -0.302 62.089 62.300 0.151 0.000 0.860 13 V CB 1.739 33.694 31.823 0.219 0.000 0.991 13 V HN 0.434 nan 8.190 nan 0.000 0.427 14 T N 1.198 115.820 114.554 0.113 0.000 2.788 14 T HA 0.390 4.742 4.350 0.003 0.000 0.280 14 T C 0.135 174.908 174.700 0.121 0.000 0.984 14 T CA -0.671 61.491 62.100 0.104 0.000 0.972 14 T CB 0.795 69.711 68.868 0.081 0.000 1.039 14 T HN 0.551 nan 8.240 nan 0.000 0.530 15 E N 0.465 120.738 120.200 0.122 0.000 2.436 15 E HA 0.143 4.495 4.350 0.003 0.000 0.262 15 E C 0.055 176.683 176.600 0.048 0.000 1.063 15 E CA -0.151 56.341 56.400 0.153 0.000 0.944 15 E CB 0.573 30.388 29.700 0.192 0.000 0.950 15 E HN 0.491 nan 8.360 nan 0.000 0.444 16 V N 4.046 123.930 119.914 -0.050 0.000 2.673 16 V HA -0.070 4.052 4.120 0.003 0.000 0.303 16 V C 0.802 176.730 176.094 -0.277 0.000 1.046 16 V CA 0.467 62.589 62.300 -0.296 0.000 1.126 16 V CB 0.364 31.854 31.823 -0.555 0.000 0.934 16 V HN 0.427 nan 8.190 nan 0.000 0.487 17 K N 3.307 123.505 120.400 -0.337 0.000 2.211 17 K HA 0.459 4.781 4.320 0.003 0.000 0.237 17 K C -0.946 175.427 176.600 -0.378 0.000 1.002 17 K CA -0.742 55.323 56.287 -0.370 0.000 0.885 17 K CB 1.582 33.692 32.500 -0.650 0.000 1.136 17 K HN 0.601 nan 8.250 nan 0.000 0.448 18 Y N 1.878 121.943 120.300 -0.392 0.000 2.363 18 Y HA 0.080 4.632 4.550 0.003 0.000 0.325 18 Y C 1.207 177.014 175.900 -0.154 0.000 0.984 18 Y CA -0.324 57.659 58.100 -0.194 0.000 1.248 18 Y CB 1.118 39.566 38.460 -0.019 0.000 1.116 18 Y HN 0.610 nan 8.280 nan 0.000 0.470 19 Q N 4.482 123.965 119.800 -0.529 0.000 2.311 19 Q HA 0.261 4.603 4.340 0.003 0.000 0.203 19 Q C 1.173 177.168 176.000 -0.007 0.000 0.954 19 Q CA 0.747 56.462 55.803 -0.147 0.000 0.885 19 Q CB 0.173 28.913 28.738 0.003 0.000 0.963 19 Q HN 0.939 nan 8.270 nan 0.000 0.471 20 G N 1.316 109.744 108.800 -0.620 0.000 2.566 20 G HA2 -0.326 3.637 3.960 0.003 0.000 0.280 20 G HA3 -0.326 3.637 3.960 0.003 0.000 0.280 20 G C -0.014 174.787 174.900 -0.164 0.000 1.225 20 G CA 0.153 45.036 45.100 -0.360 0.000 0.966 20 G HN 0.367 nan 8.290 nan 0.000 0.560 21 S N -0.080 115.594 115.700 -0.044 0.000 2.699 21 S HA 0.419 4.892 4.470 0.003 0.000 0.251 21 S C 0.026 174.628 174.600 0.004 0.000 1.179 21 S CA 0.533 58.711 58.200 -0.037 0.000 1.200 21 S CB -0.490 62.694 63.200 -0.026 0.000 0.848 21 S HN 1.211 nan 8.310 nan 0.000 0.472 22 c N 0.838 119.468 118.600 0.049 0.000 2.446 22 c HA 0.695 5.267 4.570 0.003 0.000 0.329 22 c C 1.038 175.216 174.090 0.147 0.000 1.166 22 c CA -0.725 55.663 56.329 0.098 0.000 1.341 22 c CB 0.149 42.730 42.510 0.120 0.000 1.970 22 c HN 0.547 nan 8.230 nan 0.000 0.452 23 G N 4.133 113.017 108.800 0.140 0.000 3.284 23 G HA2 0.423 4.385 3.960 0.003 0.000 0.251 23 G HA3 0.423 4.385 3.960 0.003 0.000 0.251 23 G C 0.789 175.841 174.900 0.254 0.000 0.913 23 G CA 0.511 45.723 45.100 0.185 0.000 1.947 23 G HN 1.425 nan 8.290 nan 0.000 0.635 24 A N 0.017 122.937 122.820 0.166 0.000 2.460 24 A HA 0.206 4.528 4.320 0.003 0.000 0.258 24 A C 2.240 179.667 177.584 -0.261 0.000 1.300 24 A CA 0.597 52.540 52.037 -0.156 0.000 0.913 24 A CB -0.755 18.178 19.000 -0.113 0.000 1.031 24 A HN 0.902 nan 8.150 nan 0.000 0.512 25 C N -0.959 118.372 119.300 0.052 0.000 2.401 25 C HA -0.190 4.272 4.460 0.003 0.000 0.276 25 C C 2.536 177.447 174.990 -0.131 0.000 1.233 25 C CA 0.869 59.892 59.018 0.009 0.000 1.753 25 C CB -1.980 25.747 27.740 -0.022 0.000 2.029 25 C HN 0.862 nan 8.230 nan 0.000 0.478 26 W N 2.748 123.958 121.300 -0.149 0.000 2.338 26 W HA -0.052 4.610 4.660 0.003 0.000 0.304 26 W C 2.248 178.623 176.519 -0.240 0.000 1.212 26 W CA 1.605 58.822 57.345 -0.212 0.000 1.264 26 W CB -1.635 27.681 29.460 -0.240 0.000 1.142 26 W HN 0.489 nan 8.180 nan 0.000 0.512 27 A N 0.869 122.932 122.820 -1.261 0.000 1.898 27 A HA -0.068 4.254 4.320 0.003 0.000 0.216 27 A C 1.959 179.094 177.584 -0.748 0.000 1.181 27 A CA 1.518 52.819 52.037 -1.226 0.000 0.620 27 A CB -1.440 16.568 19.000 -1.653 0.000 0.819 27 A HN 0.244 nan 8.150 nan 0.000 0.442 28 F N 0.025 119.674 119.950 -0.501 0.000 2.134 28 F HA -0.150 4.379 4.527 0.003 0.000 0.299 28 F C 2.995 178.640 175.800 -0.257 0.000 1.097 28 F CA 1.472 59.257 58.000 -0.358 0.000 1.264 28 F CB -0.269 38.512 39.000 -0.365 0.000 1.001 28 F HN 0.282 nan 8.300 nan 0.000 0.479 29 S N 0.100 115.748 115.700 -0.087 0.000 2.356 29 S HA -0.217 4.255 4.470 0.003 0.000 0.223 29 S C 2.280 176.860 174.600 -0.033 0.000 1.032 29 S CA 1.259 59.414 58.200 -0.075 0.000 1.005 29 S CB -0.558 62.579 63.200 -0.104 0.000 0.867 29 S HN 0.302 nan 8.310 nan 0.000 0.449 30 A N 1.389 124.135 122.820 -0.123 0.000 1.858 30 A HA -0.030 4.293 4.320 0.003 0.000 0.216 30 A C 2.502 180.149 177.584 0.104 0.000 1.190 30 A CA 2.113 54.093 52.037 -0.095 0.000 0.617 30 A CB -1.368 17.394 19.000 -0.397 0.000 0.827 30 A HN 1.043 nan 8.150 nan 0.000 0.443 31 V N -1.595 118.295 119.914 -0.039 0.000 2.407 31 V HA -0.033 4.089 4.120 0.003 0.000 0.248 31 V C 2.324 178.444 176.094 0.042 0.000 1.055 31 V CA 2.057 64.355 62.300 -0.002 0.000 1.049 31 V CB -1.787 29.982 31.823 -0.090 0.000 0.662 31 V HN 0.424 nan 8.190 nan 0.000 0.455 32 G N 0.176 108.999 108.800 0.038 0.000 2.440 32 G HA2 -0.178 3.784 3.960 0.003 0.000 0.218 32 G HA3 -0.178 3.784 3.960 0.003 0.000 0.218 32 G C 1.747 176.676 174.900 0.048 0.000 1.154 32 G CA 1.404 46.530 45.100 0.043 0.000 0.767 32 G HN 0.911 nan 8.290 nan 0.000 0.552 33 A N 0.233 123.108 122.820 0.092 0.000 1.902 33 A HA 0.083 4.405 4.320 0.003 0.000 0.217 33 A C 2.348 179.942 177.584 0.018 0.000 1.181 33 A CA 1.645 53.727 52.037 0.074 0.000 0.623 33 A CB -0.432 18.685 19.000 0.195 0.000 0.818 33 A HN 0.403 nan 8.150 nan 0.000 0.443 34 L N 0.084 121.348 121.223 0.068 0.000 2.141 34 L HA -0.084 4.258 4.340 0.003 0.000 0.209 34 L C 2.121 178.993 176.870 0.004 0.000 1.094 34 L CA 2.092 56.944 54.840 0.019 0.000 0.763 34 L CB -0.677 41.425 42.059 0.072 0.000 0.908 34 L HN 0.517 nan 8.230 nan 0.000 0.437 35 E N -0.498 119.713 120.200 0.018 0.000 2.097 35 E HA -0.274 4.078 4.350 0.003 0.000 0.196 35 E C 2.194 178.788 176.600 -0.010 0.000 1.000 35 E CA 1.388 57.798 56.400 0.016 0.000 0.804 35 E CB -0.323 29.396 29.700 0.032 0.000 0.740 35 E HN 0.644 nan 8.360 nan 0.000 0.454 36 A N 1.084 123.875 122.820 -0.049 0.000 1.877 36 A HA -0.232 4.090 4.320 0.003 0.000 0.216 36 A C 2.117 179.622 177.584 -0.132 0.000 1.186 36 A CA 1.258 53.224 52.037 -0.119 0.000 0.620 36 A CB -0.340 18.503 19.000 -0.263 0.000 0.822 36 A HN 0.113 nan 8.150 nan 0.000 0.443 37 Q N -0.805 118.924 119.800 -0.118 0.000 2.084 37 Q HA -0.165 4.177 4.340 0.003 0.000 0.202 37 Q C 2.116 178.089 176.000 -0.045 0.000 0.978 37 Q CA 1.460 57.208 55.803 -0.092 0.000 0.844 37 Q CB -0.801 27.892 28.738 -0.075 0.000 0.898 37 Q HN 0.590 nan 8.270 nan 0.000 0.426 38 L N 1.394 122.603 121.223 -0.023 0.000 2.042 38 L HA -0.207 4.135 4.340 0.003 0.000 0.210 38 L C 2.281 179.155 176.870 0.007 0.000 1.076 38 L CA 1.974 56.814 54.840 0.001 0.000 0.749 38 L CB -0.537 41.531 42.059 0.015 0.000 0.893 38 L HN 0.037 nan 8.230 nan 0.000 0.432 39 K N -0.206 120.198 120.400 0.006 0.000 2.026 39 K HA -0.129 4.193 4.320 0.003 0.000 0.208 39 K C 1.998 178.613 176.600 0.024 0.000 1.048 39 K CA 1.893 58.194 56.287 0.023 0.000 0.929 39 K CB -0.702 31.819 32.500 0.035 0.000 0.713 39 K HN 0.435 nan 8.250 nan 0.000 0.439 40 L N 0.635 121.859 121.223 0.002 0.000 2.079 40 L HA -0.159 4.183 4.340 0.003 0.000 0.210 40 L C 2.735 179.615 176.870 0.017 0.000 1.081 40 L CA 1.529 56.377 54.840 0.013 0.000 0.752 40 L CB -0.434 41.608 42.059 -0.029 0.000 0.896 40 L HN 0.273 nan 8.230 nan 0.000 0.433 41 K N -0.325 120.079 120.400 0.007 0.000 2.098 41 K HA -0.103 4.219 4.320 0.003 0.000 0.203 41 K C 1.933 178.544 176.600 0.018 0.000 1.051 41 K CA 1.789 58.083 56.287 0.011 0.000 0.957 41 K CB 0.185 32.688 32.500 0.005 0.000 0.738 41 K HN 0.397 nan 8.250 nan 0.000 0.447 42 T N -4.500 110.066 114.554 0.021 0.000 2.971 42 T HA 0.221 4.573 4.350 0.003 0.000 0.252 42 T C 1.220 175.937 174.700 0.028 0.000 1.022 42 T CA 0.747 62.861 62.100 0.024 0.000 0.980 42 T CB 0.687 69.570 68.868 0.025 0.000 1.044 42 T HN 0.316 nan 8.240 nan 0.000 0.501 43 G N 1.617 110.436 108.800 0.032 0.000 2.179 43 G HA2 -0.223 3.739 3.960 0.003 0.000 0.260 43 G HA3 -0.223 3.739 3.960 0.003 0.000 0.260 43 G C -0.119 174.804 174.900 0.039 0.000 0.977 43 G CA 0.223 45.346 45.100 0.037 0.000 0.641 43 G HN 0.688 nan 8.290 nan 0.000 0.533 44 K N -0.206 120.217 120.400 0.038 0.000 2.244 44 K HA 0.635 4.957 4.320 0.003 0.000 0.260 44 K C -0.769 175.857 176.600 0.044 0.000 0.951 44 K CA -1.020 55.291 56.287 0.040 0.000 0.826 44 K CB 2.336 34.859 32.500 0.039 0.000 1.108 44 K HN 0.076 nan 8.250 nan 0.000 0.433 45 L N 4.121 125.373 121.223 0.049 0.000 2.260 45 L HA 0.316 4.658 4.340 0.003 0.000 0.289 45 L C -1.238 175.664 176.870 0.054 0.000 1.057 45 L CA -0.263 54.608 54.840 0.053 0.000 0.811 45 L CB 1.146 43.242 42.059 0.062 0.000 1.184 45 L HN 0.340 nan 8.230 nan 0.000 0.429 46 V N 3.992 123.938 119.914 0.053 0.000 2.569 46 V HA 0.394 4.516 4.120 0.003 0.000 0.301 46 V C 0.078 176.207 176.094 0.057 0.000 1.044 46 V CA -0.716 61.618 62.300 0.057 0.000 0.874 46 V CB 1.839 33.696 31.823 0.057 0.000 1.002 46 V HN 0.778 nan 8.190 nan 0.000 0.424 47 S N 5.320 121.058 115.700 0.062 0.000 2.549 47 S HA 0.527 4.999 4.470 0.003 0.000 0.283 47 S C -0.120 174.512 174.600 0.054 0.000 1.320 47 S CA -0.182 58.055 58.200 0.061 0.000 1.058 47 S CB 0.290 63.532 63.200 0.071 0.000 0.882 47 S HN 0.473 nan 8.310 nan 0.000 0.498 48 L N 1.749 122.994 121.223 0.037 0.000 2.332 48 L HA 0.479 4.822 4.340 0.003 0.000 0.269 48 L C 0.635 177.489 176.870 -0.027 0.000 1.016 48 L CA -0.689 54.166 54.840 0.024 0.000 0.809 48 L CB 1.412 43.486 42.059 0.025 0.000 1.280 48 L HN 0.513 nan 8.230 nan 0.000 0.447 49 S N 0.566 116.240 115.700 -0.043 0.000 2.416 49 S HA 0.277 4.749 4.470 0.003 0.000 0.302 49 S C 0.998 175.424 174.600 -0.290 0.000 1.120 49 S CA -0.146 57.976 58.200 -0.129 0.000 1.067 49 S CB 0.780 63.901 63.200 -0.132 0.000 1.057 49 S HN 0.682 nan 8.310 nan 0.000 0.518 50 A N 4.515 127.092 122.820 -0.406 0.000 1.940 50 A HA -0.147 4.175 4.320 0.003 0.000 0.219 50 A C 2.078 179.332 177.584 -0.551 0.000 1.176 50 A CA 1.873 53.486 52.037 -0.706 0.000 0.631 50 A CB -0.783 17.343 19.000 -1.458 0.000 0.814 50 A HN 0.770 nan 8.150 nan 0.000 0.446 51 Q N 0.333 119.929 119.800 -0.340 0.000 2.124 51 Q HA -0.193 4.149 4.340 0.003 0.000 0.202 51 Q C 2.000 177.617 176.000 -0.639 0.000 0.977 51 Q CA 1.928 57.536 55.803 -0.325 0.000 0.850 51 Q CB -0.411 28.227 28.738 -0.167 0.000 0.901 51 Q HN 0.685 nan 8.270 nan 0.000 0.429 52 N N -0.206 117.930 118.700 -0.939 0.000 2.061 52 N HA -0.173 4.569 4.740 0.003 0.000 0.193 52 N C 1.561 176.813 175.510 -0.430 0.000 1.030 52 N CA 1.618 54.178 53.050 -0.817 0.000 0.856 52 N CB -0.274 37.956 38.487 -0.428 0.000 1.023 52 N HN 0.380 nan 8.380 nan 0.000 0.424 53 L N -0.246 120.723 121.223 -0.424 0.000 2.027 53 L HA -0.110 4.232 4.340 0.003 0.000 0.206 53 L C 2.455 179.156 176.870 -0.282 0.000 1.074 53 L CA 0.707 55.298 54.840 -0.416 0.000 0.745 53 L CB -0.565 41.202 42.059 -0.487 0.000 0.898 53 L HN -0.020 nan 8.230 nan 0.000 0.433 54 V N 0.110 119.825 119.914 -0.332 0.000 2.324 54 V HA -0.324 3.798 4.120 0.003 0.000 0.250 54 V C 1.997 178.080 176.094 -0.019 0.000 1.060 54 V CA 2.098 64.341 62.300 -0.095 0.000 1.042 54 V CB -0.486 31.259 31.823 -0.131 0.000 0.650 54 V HN 0.467 nan 8.190 nan 0.000 0.450 55 D N -1.586 118.761 120.400 -0.087 0.000 2.249 55 D HA -0.031 4.611 4.640 0.003 0.000 0.205 55 D C 1.848 178.136 176.300 -0.020 0.000 0.962 55 D CA 1.268 55.267 54.000 -0.003 0.000 0.860 55 D CB 0.016 40.875 40.800 0.100 0.000 0.955 55 D HN 0.503 nan 8.370 nan 0.000 0.505 56 c N -0.757 117.751 118.600 -0.153 0.000 2.800 56 c HA 0.214 4.786 4.570 0.003 0.000 0.379 56 c C 1.386 175.166 174.090 -0.516 0.000 1.304 56 c CA -0.502 55.682 56.329 -0.241 0.000 1.960 56 c CB 0.003 42.380 42.510 -0.222 0.000 2.599 56 c HN 0.119 nan 8.230 nan 0.000 0.578 57 S N 2.046 117.326 115.700 -0.701 0.000 3.729 57 S HA 0.337 4.809 4.470 0.003 0.000 0.235 57 S C 0.685 175.247 174.600 -0.062 0.000 1.367 57 S CA 0.169 58.027 58.200 -0.570 0.000 0.907 57 S CB -0.492 62.337 63.200 -0.619 0.000 1.471 57 S HN 0.713 nan 8.310 nan 0.000 0.476 58 T N 1.891 116.489 114.554 0.073 0.000 2.292 58 T HA 0.409 4.761 4.350 0.003 0.000 0.205 58 T C 1.101 175.840 174.700 0.065 0.000 0.863 58 T CA -0.272 61.857 62.100 0.049 0.000 1.243 58 T CB -0.456 68.432 68.868 0.033 0.000 3.036 58 T HN 0.285 nan 8.240 nan 0.000 0.446 59 E N 1.065 121.281 120.200 0.027 0.000 2.085 59 E HA -0.034 4.318 4.350 0.003 0.000 0.194 59 E C 2.129 178.699 176.600 -0.050 0.000 0.994 59 E CA 0.942 57.334 56.400 -0.013 0.000 0.801 59 E CB -0.188 29.501 29.700 -0.018 0.000 0.743 59 E HN 0.325 nan 8.360 nan 0.000 0.453 60 K N -0.263 120.092 120.400 -0.075 0.000 2.360 60 K HA -0.105 4.217 4.320 0.003 0.000 0.201 60 K C 0.970 177.254 176.600 -0.527 0.000 1.046 60 K CA 1.010 57.130 56.287 -0.278 0.000 0.945 60 K CB -0.109 32.199 32.500 -0.322 0.000 0.750 60 K HN 0.365 nan 8.250 nan 0.000 0.464 61 Y N -0.556 119.727 120.300 -0.027 0.000 2.507 61 Y HA 0.205 4.757 4.550 0.003 0.000 0.254 61 Y C 1.358 177.222 175.900 -0.060 0.000 1.171 61 Y CA 0.169 58.245 58.100 -0.040 0.000 1.238 61 Y CB 0.597 39.042 38.460 -0.025 0.000 1.148 61 Y HN 0.208 nan 8.280 nan 0.000 0.525 62 G N 0.541 109.347 108.800 0.011 0.000 2.155 62 G HA2 -0.298 3.664 3.960 0.003 0.000 0.257 62 G HA3 -0.298 3.664 3.960 0.003 0.000 0.257 62 G C -0.054 174.853 174.900 0.012 0.000 0.983 62 G CA 0.100 45.222 45.100 0.037 0.000 0.676 62 G HN 0.303 nan 8.290 nan 0.000 0.528 63 N N -0.118 118.518 118.700 -0.106 0.000 2.489 63 N HA 0.586 5.329 4.740 0.003 0.000 0.284 63 N C 0.644 175.997 175.510 -0.261 0.000 1.158 63 N CA -0.298 52.518 53.050 -0.391 0.000 0.965 63 N CB 1.114 39.202 38.487 -0.664 0.000 1.195 63 N HN 0.284 nan 8.380 nan 0.000 0.506 64 K N 0.320 120.532 120.400 -0.315 0.000 2.706 64 K HA 0.260 4.583 4.320 0.003 0.000 0.203 64 K C 0.787 177.378 176.600 -0.014 0.000 1.102 64 K CA -0.314 55.891 56.287 -0.137 0.000 1.058 64 K CB 0.577 32.988 32.500 -0.149 0.000 0.779 64 K HN 0.800 nan 8.250 nan 0.000 0.483 65 G N 1.295 110.166 108.800 0.119 0.000 2.629 65 G HA2 -0.409 3.553 3.960 0.003 0.000 0.313 65 G HA3 -0.409 3.553 3.960 0.003 0.000 0.313 65 G C 1.077 176.167 174.900 0.317 0.000 1.217 65 G CA 0.538 45.811 45.100 0.288 0.000 0.994 65 G HN 0.366 nan 8.290 nan 0.000 0.549 66 c N 1.139 119.837 118.600 0.162 0.000 2.466 66 c HA 0.131 4.703 4.570 0.003 0.000 0.283 66 c C 2.121 176.280 174.090 0.115 0.000 1.472 66 c CA 1.258 57.670 56.329 0.137 0.000 1.765 66 c CB -1.860 40.690 42.510 0.068 0.000 1.724 66 c HN 0.568 nan 8.230 nan 0.000 0.560 67 N N 0.163 118.909 118.700 0.078 0.000 2.251 67 N HA 0.401 5.143 4.740 0.003 0.000 0.217 67 N C 0.467 175.951 175.510 -0.043 0.000 1.124 67 N CA 0.619 53.678 53.050 0.015 0.000 0.843 67 N CB 0.413 38.889 38.487 -0.020 0.000 1.024 67 N HN 0.537 nan 8.380 nan 0.000 0.501 68 G N -1.336 107.467 108.800 0.005 0.000 2.555 68 G HA2 0.340 4.302 3.960 0.003 0.000 0.686 68 G HA3 0.340 4.302 3.960 0.003 0.000 0.686 68 G C -0.414 173.948 174.900 -0.897 0.000 1.275 68 G CA -0.734 44.231 45.100 -0.224 0.000 0.871 68 G HN 0.470 nan 8.290 nan 0.000 0.603 69 G N -1.631 106.288 108.800 -1.468 0.000 2.428 69 G HA2 0.735 4.697 3.960 0.003 0.000 0.304 69 G HA3 0.735 4.697 3.960 0.003 0.000 0.304 69 G C -1.662 172.426 174.900 -1.354 0.000 1.303 69 G CA -0.381 43.538 45.100 -1.967 0.000 0.825 69 G HN 1.212 nan 8.290 nan 0.000 0.484 70 F N -0.047 119.500 119.950 -0.671 0.000 2.540 70 F HA 0.537 5.066 4.527 0.003 0.000 0.317 70 F C 1.325 177.001 175.800 -0.206 0.000 1.104 70 F CA -0.882 56.930 58.000 -0.313 0.000 0.913 70 F CB 2.416 41.239 39.000 -0.294 0.000 1.170 70 F HN 0.312 nan 8.300 nan 0.000 0.450 71 M N 0.454 120.031 119.600 -0.039 0.000 2.117 71 M HA -0.122 4.360 4.480 0.003 0.000 0.262 71 M C 2.276 178.122 176.300 -0.757 0.000 1.065 71 M CA 2.113 57.186 55.300 -0.378 0.000 1.114 71 M CB -0.800 31.596 32.600 -0.340 0.000 1.361 71 M HN 0.808 nan 8.290 nan 0.000 0.408 72 T N -2.516 111.786 114.554 -0.420 0.000 2.708 72 T HA -0.161 4.191 4.350 0.003 0.000 0.266 72 T C 1.905 176.279 174.700 -0.543 0.000 1.037 72 T CA 1.950 63.720 62.100 -0.549 0.000 1.146 72 T CB -1.405 67.284 68.868 -0.300 0.000 0.865 72 T HN 0.551 nan 8.240 nan 0.000 0.435 73 T N 0.317 114.722 114.554 -0.247 0.000 2.951 73 T HA 0.270 4.622 4.350 0.003 0.000 0.268 73 T C 2.293 176.947 174.700 -0.078 0.000 1.073 73 T CA 0.920 62.986 62.100 -0.057 0.000 1.134 73 T CB -0.748 68.154 68.868 0.058 0.000 0.884 73 T HN 0.517 nan 8.240 nan 0.000 0.479 74 A N 1.385 124.111 122.820 -0.157 0.000 1.883 74 A HA 0.094 4.416 4.320 0.003 0.000 0.217 74 A C 1.989 179.511 177.584 -0.103 0.000 1.186 74 A CA 1.434 53.398 52.037 -0.122 0.000 0.624 74 A CB -1.138 17.802 19.000 -0.099 0.000 0.822 74 A HN 0.476 nan 8.150 nan 0.000 0.444 75 F N -0.187 119.677 119.950 -0.143 0.000 2.095 75 F HA -0.199 4.331 4.527 0.005 0.000 0.298 75 F C 2.563 178.316 175.800 -0.079 0.000 1.104 75 F CA 1.647 59.557 58.000 -0.151 0.000 1.232 75 F CB -1.209 37.611 39.000 -0.300 0.000 0.987 75 F HN 0.283 nan 8.300 nan 0.000 0.475 76 Q N -0.462 119.392 119.800 0.090 0.000 2.124 76 Q HA -0.249 4.093 4.340 0.003 0.000 0.202 76 Q C 2.140 178.186 176.000 0.076 0.000 0.977 76 Q CA 1.697 57.626 55.803 0.209 0.000 0.850 76 Q CB -0.917 28.020 28.738 0.332 0.000 0.901 76 Q HN 0.533 nan 8.270 nan 0.000 0.429 77 Y N 0.150 120.235 120.300 -0.358 0.000 2.128 77 Y HA -0.233 4.320 4.550 0.004 0.000 0.284 77 Y C 1.689 177.430 175.900 -0.266 0.000 1.154 77 Y CA 2.050 59.737 58.100 -0.688 0.000 1.149 77 Y CB -0.347 37.501 38.460 -1.021 0.000 0.976 77 Y HN 0.177 nan 8.280 nan 0.000 0.505 78 I N -0.054 120.322 120.570 -0.323 0.000 2.226 78 I HA -0.329 3.843 4.170 0.003 0.000 0.245 78 I C 2.363 178.327 176.117 -0.254 0.000 1.100 78 I CA 1.645 62.745 61.300 -0.334 0.000 1.374 78 I CB -0.479 37.500 38.000 -0.036 0.000 1.057 78 I HN 0.266 nan 8.210 nan 0.000 0.413 79 I N 0.769 121.277 120.570 -0.103 0.000 2.127 79 I HA -0.313 3.859 4.170 0.003 0.000 0.241 79 I C 2.136 178.201 176.117 -0.087 0.000 1.075 79 I CA 1.528 62.800 61.300 -0.047 0.000 1.334 79 I CB -0.578 37.453 38.000 0.051 0.000 1.040 79 I HN 0.223 nan 8.210 nan 0.000 0.405 80 D N 0.529 120.879 120.400 -0.084 0.000 2.144 80 D HA -0.195 4.447 4.640 0.003 0.000 0.199 80 D C 1.852 178.057 176.300 -0.158 0.000 0.984 80 D CA 1.311 55.280 54.000 -0.051 0.000 0.834 80 D CB -0.549 40.306 40.800 0.092 0.000 0.955 80 D HN 0.262 nan 8.370 nan 0.000 0.465 81 N N 0.506 118.970 118.700 -0.394 0.000 2.494 81 N HA -0.093 4.649 4.740 0.003 0.000 0.182 81 N C -0.180 175.134 175.510 -0.327 0.000 1.076 81 N CA 0.324 53.072 53.050 -0.503 0.000 0.908 81 N CB 0.061 37.877 38.487 -1.119 0.000 0.967 81 N HN -0.028 nan 8.380 nan 0.000 0.449 82 K N -1.811 118.455 120.400 -0.223 0.000 3.160 82 K HA -0.154 4.168 4.320 0.003 0.000 0.280 82 K C 0.004 176.559 176.600 -0.075 0.000 1.154 82 K CA 0.464 56.687 56.287 -0.107 0.000 0.822 82 K CB -1.851 30.625 32.500 -0.040 0.000 1.239 82 K HN 0.458 nan 8.250 nan 0.000 0.489 83 G N -0.076 108.623 108.800 -0.167 0.000 2.336 83 G HA2 0.430 4.392 3.960 0.003 0.000 0.300 83 G HA3 0.430 4.392 3.960 0.003 0.000 0.300 83 G C -1.922 172.930 174.900 -0.080 0.000 1.375 83 G CA -0.607 44.474 45.100 -0.033 0.000 0.885 83 G HN 0.136 nan 8.290 nan 0.000 0.599 84 I N 0.235 120.893 120.570 0.147 0.000 2.656 84 I HA 0.419 4.591 4.170 0.003 0.000 0.292 84 I C -1.143 175.171 176.117 0.328 0.000 1.144 84 I CA -0.950 60.489 61.300 0.233 0.000 1.038 84 I CB 2.042 40.113 38.000 0.118 0.000 1.244 84 I HN 0.492 nan 8.210 nan 0.000 0.420 85 D N 4.496 125.142 120.400 0.410 0.000 2.344 85 D HA 0.207 4.850 4.640 0.003 0.000 0.244 85 D C 0.014 176.431 176.300 0.195 0.000 1.134 85 D CA 0.126 54.313 54.000 0.311 0.000 0.930 85 D CB 1.412 42.445 40.800 0.389 0.000 1.175 85 D HN 0.562 nan 8.370 nan 0.000 0.437 86 S N -0.104 115.697 115.700 0.169 0.000 2.584 86 S HA -0.019 4.453 4.470 0.003 0.000 0.270 86 S C 0.922 175.585 174.600 0.105 0.000 1.346 86 S CA -0.519 57.750 58.200 0.116 0.000 1.018 86 S CB 1.235 64.498 63.200 0.106 0.000 0.899 86 S HN 0.436 nan 8.310 nan 0.000 0.542 87 D N 2.044 122.491 120.400 0.078 0.000 2.123 87 D HA -0.108 4.534 4.640 0.003 0.000 0.196 87 D C 2.065 178.417 176.300 0.087 0.000 0.992 87 D CA 1.724 55.772 54.000 0.079 0.000 0.833 87 D CB -0.493 40.352 40.800 0.076 0.000 0.954 87 D HN 0.726 nan 8.370 nan 0.000 0.455 88 A N -0.021 122.840 122.820 0.067 0.000 1.940 88 A HA -0.192 4.131 4.320 0.003 0.000 0.219 88 A C 2.320 179.902 177.584 -0.003 0.000 1.176 88 A CA 2.494 54.556 52.037 0.042 0.000 0.631 88 A CB -0.909 18.115 19.000 0.040 0.000 0.814 88 A HN 0.406 nan 8.150 nan 0.000 0.446 89 S N -3.528 112.159 115.700 -0.022 0.000 2.470 89 S HA 0.045 4.517 4.470 0.003 0.000 0.225 89 S C 0.483 175.000 174.600 -0.139 0.000 1.006 89 S CA 0.742 58.820 58.200 -0.202 0.000 0.934 89 S CB -0.150 62.887 63.200 -0.272 0.000 0.778 89 S HN 0.538 nan 8.310 nan 0.000 0.517 90 Y N 2.575 122.814 120.300 -0.102 0.000 2.513 90 Y HA 0.511 5.063 4.550 0.004 0.000 0.341 90 Y C -3.139 172.760 175.900 -0.002 0.000 1.075 90 Y CA -3.548 54.520 58.100 -0.053 0.000 1.190 90 Y CB 0.660 39.116 38.460 -0.006 0.000 1.111 90 Y HN 0.095 nan 8.280 nan 0.000 0.644 91 P HA 0.041 nan 4.420 nan 0.000 0.272 91 P C -0.898 176.528 177.300 0.209 0.000 1.230 91 P CA 0.133 63.342 63.100 0.181 0.000 0.788 91 P CB 0.805 32.574 31.700 0.116 0.000 0.949 92 Y N 2.087 122.432 120.300 0.075 0.000 2.359 92 Y HA 0.147 4.699 4.550 0.004 0.000 0.334 92 Y C 1.128 177.078 175.900 0.083 0.000 1.058 92 Y CA 0.385 58.522 58.100 0.062 0.000 1.244 92 Y CB 0.678 39.214 38.460 0.127 0.000 1.187 92 Y HN 0.190 nan 8.280 nan 0.000 0.510 93 K N 4.569 124.666 120.400 -0.505 0.000 2.402 93 K HA 0.316 4.638 4.320 0.003 0.000 0.204 93 K C 0.618 176.908 176.600 -0.516 0.000 1.056 93 K CA 0.483 56.552 56.287 -0.363 0.000 1.069 93 K CB 0.297 32.697 32.500 -0.168 0.000 0.888 93 K HN 0.791 nan 8.250 nan 0.000 0.546 94 A N 2.373 124.530 122.820 -1.104 0.000 2.783 94 A HA -0.213 4.109 4.320 0.003 0.000 0.292 94 A C 0.307 177.745 177.584 -0.243 0.000 1.495 94 A CA 1.681 53.352 52.037 -0.609 0.000 0.787 94 A CB -2.179 16.683 19.000 -0.230 0.000 1.017 94 A HN 0.528 nan 8.150 nan 0.000 0.516 95 M N -2.791 116.673 119.600 -0.227 0.000 2.578 95 M HA 0.630 5.113 4.480 0.003 0.000 0.276 95 M C -1.674 174.585 176.300 -0.068 0.000 1.245 95 M CA -0.959 54.281 55.300 -0.100 0.000 0.871 95 M CB 1.226 33.782 32.600 -0.074 0.000 1.722 95 M HN 0.054 nan 8.290 nan 0.000 0.473 96 D N 2.937 123.323 120.400 -0.024 0.000 2.348 96 D HA 0.348 4.990 4.640 0.003 0.000 0.253 96 D C -0.614 175.689 176.300 0.005 0.000 1.161 96 D CA 0.366 54.366 54.000 0.000 0.000 0.876 96 D CB 1.160 41.968 40.800 0.013 0.000 1.160 96 D HN 0.534 nan 8.370 nan 0.000 0.459 97 Q N 1.046 120.861 119.800 0.024 0.000 2.552 97 Q HA 0.378 4.720 4.340 0.003 0.000 0.289 97 Q C -0.135 175.901 176.000 0.061 0.000 1.097 97 Q CA -1.105 54.723 55.803 0.042 0.000 0.812 97 Q CB 2.159 30.936 28.738 0.065 0.000 1.460 97 Q HN 0.103 nan 8.270 nan 0.000 0.452 98 K N 0.540 120.976 120.400 0.059 0.000 2.355 98 K HA 0.071 4.393 4.320 0.003 0.000 0.270 98 K C -0.151 176.519 176.600 0.117 0.000 1.003 98 K CA -0.140 56.188 56.287 0.069 0.000 0.957 98 K CB 0.754 33.283 32.500 0.048 0.000 0.939 98 K HN 0.615 nan 8.250 nan 0.000 0.482 99 c N 3.041 121.718 118.600 0.129 0.000 2.651 99 c HA 0.050 4.622 4.570 0.003 0.000 0.410 99 c C 0.772 174.980 174.090 0.198 0.000 1.372 99 c CA 0.083 56.533 56.329 0.201 0.000 1.707 99 c CB -1.014 41.604 42.510 0.179 0.000 2.501 99 c HN 0.710 nan 8.230 nan 0.000 0.598 100 Q N 3.499 123.447 119.800 0.247 0.000 2.135 100 Q HA 0.140 4.482 4.340 0.003 0.000 0.231 100 Q C -0.610 175.421 176.000 0.051 0.000 0.817 100 Q CA -0.324 55.476 55.803 -0.005 0.000 1.073 100 Q CB 0.382 28.916 28.738 -0.339 0.000 1.176 100 Q HN 0.889 nan 8.270 nan 0.000 0.478 101 Y N 1.980 122.440 120.300 0.267 0.000 2.712 101 Y HA -0.000 4.552 4.550 0.003 0.000 0.333 101 Y C -0.333 175.676 175.900 0.181 0.000 1.225 101 Y CA 0.545 58.831 58.100 0.309 0.000 1.499 101 Y CB 0.485 39.136 38.460 0.319 0.000 1.288 101 Y HN 0.005 nan 8.280 nan 0.000 0.575 102 D N 3.322 123.300 120.400 -0.703 0.000 2.855 102 D HA 0.114 4.756 4.640 0.003 0.000 0.241 102 D C 0.314 176.140 176.300 -0.790 0.000 1.277 102 D CA 0.045 53.730 54.000 -0.525 0.000 0.918 102 D CB 1.735 42.464 40.800 -0.119 0.000 1.462 102 D HN 0.601 nan 8.370 nan 0.000 0.559 103 S N 3.298 118.666 115.700 -0.554 0.000 2.507 103 S HA -0.194 4.278 4.470 0.003 0.000 0.235 103 S C 1.582 176.050 174.600 -0.220 0.000 0.988 103 S CA 0.821 58.863 58.200 -0.265 0.000 0.944 103 S CB -0.280 62.932 63.200 0.021 0.000 0.762 103 S HN 0.638 nan 8.310 nan 0.000 0.526 104 K N 0.469 120.657 120.400 -0.354 0.000 2.362 104 K HA -0.106 4.216 4.320 0.003 0.000 0.200 104 K C 0.591 176.875 176.600 -0.525 0.000 1.046 104 K CA 1.095 57.102 56.287 -0.468 0.000 0.952 104 K CB -0.479 31.630 32.500 -0.652 0.000 0.753 104 K HN 0.603 nan 8.250 nan 0.000 0.466 105 Y N 1.197 121.434 120.300 -0.105 0.000 2.636 105 Y HA 0.252 4.804 4.550 0.003 0.000 0.260 105 Y C 0.272 176.170 175.900 -0.003 0.000 1.177 105 Y CA -1.094 56.977 58.100 -0.049 0.000 1.209 105 Y CB 0.486 38.916 38.460 -0.050 0.000 1.166 105 Y HN -0.044 nan 8.280 nan 0.000 0.531 106 R N 1.531 122.083 120.500 0.088 0.000 2.538 106 R HA 0.217 4.559 4.340 0.003 0.000 0.282 106 R C 0.666 177.043 176.300 0.127 0.000 1.009 106 R CA 0.791 56.982 56.100 0.153 0.000 1.063 106 R CB 0.662 31.054 30.300 0.154 0.000 0.945 106 R HN 0.340 nan 8.270 nan 0.000 0.414 107 A N 3.405 126.306 122.820 0.135 0.000 2.358 107 A HA 0.439 4.761 4.320 0.003 0.000 0.223 107 A C -0.138 177.494 177.584 0.080 0.000 1.218 107 A CA 0.542 52.639 52.037 0.099 0.000 0.942 107 A CB 0.614 19.673 19.000 0.099 0.000 1.005 107 A HN 0.771 nan 8.150 nan 0.000 0.514 108 A N -0.887 121.985 122.820 0.086 0.000 2.609 108 A HA 0.723 5.045 4.320 0.003 0.000 0.291 108 A C -0.257 177.360 177.584 0.055 0.000 1.096 108 A CA 0.196 52.269 52.037 0.061 0.000 0.684 108 A CB 0.555 19.586 19.000 0.052 0.000 1.282 108 A HN 0.769 nan 8.150 nan 0.000 0.412 109 T N -2.614 111.958 114.554 0.030 0.000 2.888 109 T HA 0.728 5.080 4.350 0.003 0.000 0.288 109 T C -0.624 174.076 174.700 0.000 0.000 1.063 109 T CA -0.626 61.481 62.100 0.011 0.000 1.010 109 T CB 1.261 70.133 68.868 0.008 0.000 1.214 109 T HN 1.914 nan 8.240 nan 0.000 0.533 110 C N 1.201 120.495 119.300 -0.010 0.000 2.686 110 C HA 0.744 5.206 4.460 0.003 0.000 0.318 110 C C 1.319 176.303 174.990 -0.010 0.000 1.160 110 C CA 0.218 59.228 59.018 -0.012 0.000 1.396 110 C CB 0.938 28.684 27.740 0.010 0.000 1.924 110 C HN 1.147 nan 8.230 nan 0.000 0.471 111 S N 2.840 118.530 115.700 -0.017 0.000 2.506 111 S HA 0.298 4.770 4.470 0.003 0.000 0.219 111 S C 0.082 174.670 174.600 -0.021 0.000 1.031 111 S CA -0.043 58.148 58.200 -0.016 0.000 0.911 111 S CB -0.065 63.122 63.200 -0.021 0.000 0.812 111 S HN 0.964 nan 8.310 nan 0.000 0.497 112 K N -0.526 119.857 120.400 -0.029 0.000 2.658 112 K HA 0.505 4.827 4.320 0.003 0.000 0.293 112 K C -1.833 174.729 176.600 -0.063 0.000 1.026 112 K CA -1.137 55.107 56.287 -0.072 0.000 0.871 112 K CB 0.642 33.063 32.500 -0.131 0.000 1.524 112 K HN 0.255 nan 8.250 nan 0.000 0.400 113 Y N -2.075 118.114 120.300 -0.184 0.000 2.644 113 Y HA 0.766 5.318 4.550 0.004 0.000 0.338 113 Y C -1.373 174.347 175.900 -0.300 0.000 1.119 113 Y CA -0.970 56.940 58.100 -0.315 0.000 1.060 113 Y CB 2.292 40.625 38.460 -0.211 0.000 1.294 113 Y HN 0.571 nan 8.280 nan 0.000 0.472 114 T N 1.782 116.128 114.554 -0.347 0.000 2.881 114 T HA 0.355 4.707 4.350 0.003 0.000 0.290 114 T C -1.523 173.115 174.700 -0.104 0.000 1.000 114 T CA -0.601 61.277 62.100 -0.370 0.000 0.978 114 T CB 1.550 70.025 68.868 -0.655 0.000 0.997 114 T HN 0.693 nan 8.240 nan 0.000 0.443 115 E N 3.260 123.483 120.200 0.038 0.000 2.156 115 E HA 0.511 4.863 4.350 0.003 0.000 0.279 115 E C -0.757 175.907 176.600 0.106 0.000 0.965 115 E CA -0.582 55.902 56.400 0.141 0.000 0.789 115 E CB 0.541 30.363 29.700 0.202 0.000 1.098 115 E HN 0.481 nan 8.360 nan 0.000 0.397 116 L N 5.834 127.134 121.223 0.127 0.000 2.418 116 L HA 0.440 4.782 4.340 0.003 0.000 0.265 116 L C -1.731 175.188 176.870 0.082 0.000 1.143 116 L CA -2.182 52.721 54.840 0.104 0.000 0.809 116 L CB 0.570 42.690 42.059 0.100 0.000 1.124 116 L HN 0.545 nan 8.230 nan 0.000 0.456 117 P HA -0.097 nan 4.420 nan 0.000 0.268 117 P C -0.863 176.461 177.300 0.041 0.000 1.205 117 P CA -0.047 63.095 63.100 0.071 0.000 0.771 117 P CB 0.224 31.960 31.700 0.060 0.000 0.858 118 Y N 2.341 122.605 120.300 -0.059 0.000 2.729 118 Y HA 0.203 4.755 4.550 0.003 0.000 0.331 118 Y C 1.704 177.533 175.900 -0.118 0.000 1.208 118 Y CA 1.894 59.901 58.100 -0.155 0.000 1.521 118 Y CB -0.454 37.902 38.460 -0.174 0.000 1.233 118 Y HN 0.849 nan 8.280 nan 0.000 0.539 119 G N 4.747 113.098 108.800 -0.749 0.000 2.184 119 G HA2 -0.283 3.679 3.960 0.003 0.000 0.264 119 G HA3 -0.283 3.679 3.960 0.003 0.000 0.264 119 G C 0.186 174.977 174.900 -0.181 0.000 0.975 119 G CA -0.018 44.757 45.100 -0.542 0.000 0.642 119 G HN 0.559 nan 8.290 nan 0.000 0.536 120 R N 0.890 121.323 120.500 -0.111 0.000 2.308 120 R HA 0.303 4.645 4.340 0.003 0.000 0.325 120 R C 1.167 177.472 176.300 0.008 0.000 1.161 120 R CA -0.125 55.962 56.100 -0.021 0.000 1.022 120 R CB 0.311 30.614 30.300 0.005 0.000 1.091 120 R HN 0.604 nan 8.270 nan 0.000 0.497 121 E N 1.143 121.382 120.200 0.064 0.000 2.208 121 E HA -0.169 4.183 4.350 0.003 0.000 0.193 121 E C 0.933 177.653 176.600 0.201 0.000 0.988 121 E CA 1.155 57.681 56.400 0.209 0.000 0.828 121 E CB 0.321 30.215 29.700 0.323 0.000 0.763 121 E HN 0.545 nan 8.360 nan 0.000 0.478 122 D N 0.702 121.154 120.400 0.086 0.000 2.117 122 D HA -0.142 4.500 4.640 0.003 0.000 0.197 122 D C 1.983 178.311 176.300 0.047 0.000 0.987 122 D CA 0.870 54.893 54.000 0.038 0.000 0.829 122 D CB -0.555 40.254 40.800 0.015 0.000 0.961 122 D HN 0.079 nan 8.370 nan 0.000 0.460 123 V N 0.636 120.581 119.914 0.052 0.000 2.379 123 V HA -0.165 3.957 4.120 0.003 0.000 0.245 123 V C 2.597 178.730 176.094 0.065 0.000 1.044 123 V CA 1.088 63.419 62.300 0.052 0.000 1.036 123 V CB -0.630 31.220 31.823 0.046 0.000 0.664 123 V HN 0.132 nan 8.190 nan 0.000 0.453 124 L N 0.697 121.954 121.223 0.057 0.000 2.042 124 L HA -0.191 4.151 4.340 0.003 0.000 0.210 124 L C 2.418 179.381 176.870 0.155 0.000 1.076 124 L CA 2.218 57.071 54.840 0.022 0.000 0.749 124 L CB -0.844 41.100 42.059 -0.192 0.000 0.893 124 L HN 0.293 nan 8.230 nan 0.000 0.432 125 K N -0.467 120.089 120.400 0.259 0.000 2.026 125 K HA -0.274 4.048 4.320 0.003 0.000 0.208 125 K C 2.155 178.810 176.600 0.091 0.000 1.048 125 K CA 1.878 58.221 56.287 0.093 0.000 0.929 125 K CB -0.278 32.071 32.500 -0.251 0.000 0.713 125 K HN 0.553 nan 8.250 nan 0.000 0.439 126 E N -0.052 120.189 120.200 0.068 0.000 2.070 126 E HA -0.240 4.112 4.350 0.003 0.000 0.197 126 E C 1.782 178.439 176.600 0.095 0.000 1.004 126 E CA 1.330 57.778 56.400 0.079 0.000 0.805 126 E CB -0.189 29.543 29.700 0.054 0.000 0.744 126 E HN 0.444 nan 8.360 nan 0.000 0.451 127 A N 0.456 123.318 122.820 0.070 0.000 1.902 127 A HA -0.139 4.183 4.320 0.003 0.000 0.217 127 A C 2.427 180.029 177.584 0.029 0.000 1.181 127 A CA 1.551 53.573 52.037 -0.025 0.000 0.623 127 A CB -0.689 18.289 19.000 -0.037 0.000 0.818 127 A HN 0.240 nan 8.150 nan 0.000 0.443 128 V N -0.200 119.834 119.914 0.201 0.000 2.343 128 V HA -0.237 3.885 4.120 0.003 0.000 0.247 128 V C 3.012 179.436 176.094 0.550 0.000 1.051 128 V CA 1.950 64.491 62.300 0.401 0.000 1.036 128 V CB -1.191 30.980 31.823 0.580 0.000 0.654 128 V HN 0.622 nan 8.190 nan 0.000 0.451 129 A N 0.251 123.334 122.820 0.438 0.000 1.872 129 A HA -0.148 4.175 4.320 0.003 0.000 0.214 129 A C 1.990 179.749 177.584 0.291 0.000 1.187 129 A CA 1.886 54.121 52.037 0.330 0.000 0.614 129 A CB -0.424 18.744 19.000 0.280 0.000 0.826 129 A HN 0.579 nan 8.150 nan 0.000 0.442 130 N N -1.210 117.612 118.700 0.203 0.000 2.356 130 N HA 0.059 4.801 4.740 0.003 0.000 0.178 130 N C 1.208 176.764 175.510 0.076 0.000 1.075 130 N CA 0.615 53.744 53.050 0.133 0.000 0.889 130 N CB 0.315 38.845 38.487 0.071 0.000 0.999 130 N HN 0.343 nan 8.380 nan 0.000 0.464 131 K N -0.449 119.937 120.400 -0.023 0.000 2.362 131 K HA 0.386 4.708 4.320 0.003 0.000 0.203 131 K C 1.060 177.452 176.600 -0.346 0.000 1.198 131 K CA 0.577 56.712 56.287 -0.253 0.000 0.908 131 K CB 0.985 33.056 32.500 -0.715 0.000 1.236 131 K HN 0.156 nan 8.250 nan 0.000 0.487 132 G N 1.257 109.831 108.800 -0.376 0.000 2.357 132 G HA2 0.036 3.998 3.960 0.003 0.000 0.289 132 G HA3 0.036 3.998 3.960 0.003 0.000 0.289 132 G C -3.147 171.409 174.900 -0.573 0.000 1.302 132 G CA -1.117 43.429 45.100 -0.923 0.000 0.936 132 G HN -0.219 nan 8.290 nan 0.000 0.513 133 P HA 0.402 nan 4.420 nan 0.000 0.267 133 P C -0.322 176.937 177.300 -0.069 0.000 1.200 133 P CA -0.124 62.863 63.100 -0.187 0.000 0.772 133 P CB 1.020 32.640 31.700 -0.134 0.000 0.855 134 V N 2.589 122.522 119.914 0.031 0.000 2.588 134 V HA 0.225 4.348 4.120 0.003 0.000 0.304 134 V C 0.124 176.271 176.094 0.088 0.000 1.042 134 V CA -0.514 61.838 62.300 0.086 0.000 0.877 134 V CB 1.904 33.768 31.823 0.067 0.000 0.996 134 V HN 0.430 nan 8.190 nan 0.000 0.425 135 S N 3.609 119.404 115.700 0.158 0.000 2.549 135 S HA 0.553 5.025 4.470 0.003 0.000 0.279 135 S C -0.072 174.572 174.600 0.073 0.000 1.321 135 S CA -0.364 57.909 58.200 0.121 0.000 1.054 135 S CB 1.057 64.379 63.200 0.203 0.000 0.899 135 S HN 0.936 nan 8.310 nan 0.000 0.497 136 V N 0.373 120.290 119.914 0.006 0.000 3.159 136 V HA 1.019 5.141 4.120 0.003 0.000 0.308 136 V C 0.034 176.112 176.094 -0.026 0.000 1.190 136 V CA -1.050 61.244 62.300 -0.010 0.000 1.037 136 V CB 1.618 33.387 31.823 -0.090 0.000 1.060 136 V HN 0.823 nan 8.190 nan 0.000 0.437 137 G N 0.287 109.101 108.800 0.023 0.000 2.388 137 G HA2 0.742 4.704 3.960 0.003 0.000 0.330 137 G HA3 0.742 4.704 3.960 0.003 0.000 0.330 137 G C -0.602 174.292 174.900 -0.010 0.000 1.142 137 G CA -0.232 44.874 45.100 0.011 0.000 0.908 137 G HN 1.885 nan 8.290 nan 0.000 0.473 138 V N -0.718 119.166 119.914 -0.050 0.000 3.040 138 V HA 0.650 4.772 4.120 0.003 0.000 0.312 138 V C -0.872 175.171 176.094 -0.085 0.000 1.115 138 V CA -1.310 60.956 62.300 -0.057 0.000 0.998 138 V CB 2.220 34.004 31.823 -0.065 0.000 1.042 138 V HN 0.558 nan 8.190 nan 0.000 0.433 139 D N 2.705 123.063 120.400 -0.070 0.000 2.383 139 D HA 0.513 5.155 4.640 0.003 0.000 0.245 139 D C 0.632 176.796 176.300 -0.228 0.000 1.263 139 D CA 0.452 54.406 54.000 -0.077 0.000 0.936 139 D CB 1.105 41.930 40.800 0.041 0.000 1.053 139 D HN 0.988 nan 8.370 nan 0.000 0.507 140 A N 4.588 127.126 122.820 -0.470 0.000 2.545 140 A HA 0.158 4.480 4.320 0.003 0.000 0.277 140 A C 1.748 178.938 177.584 -0.657 0.000 1.301 140 A CA -0.344 51.059 52.037 -1.056 0.000 0.935 140 A CB 0.037 18.129 19.000 -1.513 0.000 1.093 140 A HN 0.521 nan 8.150 nan 0.000 0.519 141 R N -0.379 119.885 120.500 -0.393 0.000 2.240 141 R HA 0.028 4.370 4.340 0.003 0.000 0.203 141 R C -0.383 175.806 176.300 -0.184 0.000 1.011 141 R CA 0.396 56.323 56.100 -0.288 0.000 1.007 141 R CB -0.083 29.978 30.300 -0.397 0.000 0.911 141 R HN 0.663 nan 8.270 nan 0.000 0.468 142 H N 0.190 119.329 119.070 0.115 0.000 2.610 142 H HA 0.087 4.645 4.556 0.003 0.000 0.336 142 H C -1.662 173.906 175.328 0.401 0.000 1.087 142 H CA -1.866 54.325 56.048 0.240 0.000 1.405 142 H CB 1.022 30.912 29.762 0.214 0.000 1.460 142 H HN -0.170 nan 8.280 nan 0.000 0.538 143 P HA -0.257 nan 4.420 nan 0.000 0.217 143 P C 1.443 179.088 177.300 0.575 0.000 1.148 143 P CA 1.976 65.420 63.100 0.573 0.000 0.834 143 P CB 0.187 32.081 31.700 0.324 0.000 0.783 144 S N -1.808 114.187 115.700 0.491 0.000 2.399 144 S HA -0.209 4.263 4.470 0.003 0.000 0.231 144 S C 1.869 176.796 174.600 0.546 0.000 1.022 144 S CA 0.775 59.270 58.200 0.492 0.000 0.983 144 S CB -1.771 61.717 63.200 0.479 0.000 0.803 144 S HN 0.067 nan 8.310 nan 0.000 0.480 145 F N 2.064 122.193 119.950 0.299 0.000 2.095 145 F HA -0.011 4.517 4.527 0.003 0.000 0.298 145 F C 1.741 177.637 175.800 0.160 0.000 1.104 145 F CA 1.461 59.410 58.000 -0.085 0.000 1.232 145 F CB -0.467 38.329 39.000 -0.339 0.000 0.987 145 F HN 0.176 nan 8.300 nan 0.000 0.475 146 F N -0.035 120.272 119.950 0.596 0.000 2.269 146 F HA -0.135 4.394 4.527 0.004 0.000 0.301 146 F C 1.877 177.893 175.800 0.359 0.000 1.082 146 F CA 0.888 59.226 58.000 0.563 0.000 1.360 146 F CB -0.670 38.534 39.000 0.339 0.000 1.041 146 F HN -0.067 nan 8.300 nan 0.000 0.512 147 L N -1.441 120.038 121.223 0.428 0.000 2.607 147 L HA 0.047 4.389 4.340 0.003 0.000 0.228 147 L C 0.196 177.142 176.870 0.127 0.000 1.123 147 L CA -0.407 54.581 54.840 0.247 0.000 0.890 147 L CB -0.555 41.642 42.059 0.230 0.000 1.103 147 L HN 0.084 nan 8.230 nan 0.000 0.468 148 Y N 1.313 121.580 120.300 -0.055 0.000 2.717 148 Y HA -0.080 4.472 4.550 0.004 0.000 0.330 148 Y C 1.221 176.960 175.900 -0.268 0.000 1.217 148 Y CA 0.463 58.460 58.100 -0.172 0.000 1.506 148 Y CB 0.401 38.623 38.460 -0.398 0.000 1.268 148 Y HN 0.013 nan 8.280 nan 0.000 0.561 149 R N 2.604 122.547 120.500 -0.928 0.000 2.320 149 R HA 0.209 4.551 4.340 0.003 0.000 0.193 149 R C -0.316 175.444 176.300 -0.900 0.000 0.885 149 R CA 0.895 56.565 56.100 -0.717 0.000 1.085 149 R CB -0.043 30.049 30.300 -0.347 0.000 1.253 149 R HN 0.708 nan 8.270 nan 0.000 0.636 150 S N -1.666 113.418 115.700 -1.026 0.000 2.636 150 S HA 0.655 5.127 4.470 0.003 0.000 0.268 150 S C 0.252 174.686 174.600 -0.278 0.000 1.159 150 S CA -0.128 57.742 58.200 -0.551 0.000 0.815 150 S CB 1.926 64.964 63.200 -0.271 0.000 1.130 150 S HN 0.518 nan 8.310 nan 0.000 0.471 151 G N -0.401 108.362 108.800 -0.062 0.000 2.593 151 G HA2 -0.028 3.934 3.960 0.003 0.000 0.237 151 G HA3 -0.028 3.934 3.960 0.003 0.000 0.237 151 G C -0.826 174.184 174.900 0.183 0.000 1.312 151 G CA -0.306 44.818 45.100 0.041 0.000 0.896 151 G HN 1.759 nan 8.290 nan 0.000 0.574 152 V N 0.679 120.704 119.914 0.186 0.000 2.384 152 V HA 0.476 4.598 4.120 0.003 0.000 0.287 152 V C -0.049 176.231 176.094 0.310 0.000 1.020 152 V CA -0.485 61.950 62.300 0.225 0.000 0.850 152 V CB 1.350 33.273 31.823 0.168 0.000 0.987 152 V HN 0.831 nan 8.190 nan 0.000 0.436 153 Y N 6.156 126.577 120.300 0.202 0.000 2.496 153 Y HA 0.369 4.921 4.550 0.003 0.000 0.334 153 Y C -0.827 175.222 175.900 0.248 0.000 1.080 153 Y CA -0.171 58.050 58.100 0.201 0.000 1.355 153 Y CB 0.240 38.693 38.460 -0.012 0.000 1.193 153 Y HN 0.638 nan 8.280 nan 0.000 0.523 154 Y N 5.785 125.877 120.300 -0.347 0.000 2.331 154 Y HA 0.395 4.947 4.550 0.003 0.000 0.326 154 Y C -1.565 174.088 175.900 -0.412 0.000 1.020 154 Y CA -1.001 56.836 58.100 -0.438 0.000 1.136 154 Y CB 1.115 39.368 38.460 -0.346 0.000 1.157 154 Y HN 0.638 nan 8.280 nan 0.000 0.444 155 E N 8.483 128.235 120.200 -0.747 0.000 2.186 155 E HA 0.485 4.837 4.350 0.003 0.000 0.255 155 E C -2.527 173.808 176.600 -0.442 0.000 0.881 155 E CA -2.879 53.222 56.400 -0.498 0.000 0.752 155 E CB 1.770 31.220 29.700 -0.416 0.000 1.176 155 E HN 0.379 nan 8.360 nan 0.000 0.421 156 P HA -0.179 nan 4.420 nan 0.000 0.218 156 P C 0.767 177.973 177.300 -0.156 0.000 1.146 156 P CA 1.479 64.483 63.100 -0.160 0.000 0.813 156 P CB 0.238 31.939 31.700 0.002 0.000 0.778 157 S N -3.195 112.368 115.700 -0.227 0.000 2.603 157 S HA 0.015 4.487 4.470 0.003 0.000 0.220 157 S C 0.928 175.209 174.600 -0.532 0.000 0.967 157 S CA -0.387 57.643 58.200 -0.282 0.000 0.920 157 S CB -1.398 61.660 63.200 -0.237 0.000 0.773 157 S HN 0.056 nan 8.310 nan 0.000 0.529 158 c N 3.346 121.624 118.600 -0.537 0.000 2.689 158 c HA 0.587 5.159 4.570 0.003 0.000 0.409 158 c C 1.301 175.274 174.090 -0.195 0.000 1.293 158 c CA 0.306 56.350 56.329 -0.475 0.000 2.136 158 c CB 0.176 42.347 42.510 -0.565 0.000 2.719 158 c HN 0.767 nan 8.230 nan 0.000 0.644 159 T N 1.471 116.008 114.554 -0.028 0.000 2.888 159 T HA 0.416 4.768 4.350 0.003 0.000 0.288 159 T C -0.166 174.548 174.700 0.023 0.000 1.063 159 T CA -0.538 61.578 62.100 0.026 0.000 1.010 159 T CB 1.411 70.336 68.868 0.095 0.000 1.214 159 T HN 0.513 nan 8.240 nan 0.000 0.533 160 Q N 0.498 120.333 119.800 0.058 0.000 2.280 160 Q HA 0.331 4.673 4.340 0.003 0.000 0.202 160 Q C -0.225 175.858 176.000 0.137 0.000 0.903 160 Q CA -0.050 55.803 55.803 0.084 0.000 0.948 160 Q CB 0.015 28.828 28.738 0.125 0.000 1.058 160 Q HN 0.461 nan 8.270 nan 0.000 0.493 161 N N 1.126 119.896 118.700 0.116 0.000 2.482 161 N HA 0.089 4.831 4.740 0.003 0.000 0.242 161 N C -0.508 175.061 175.510 0.098 0.000 1.100 161 N CA -0.041 53.083 53.050 0.123 0.000 0.946 161 N CB 1.138 39.678 38.487 0.088 0.000 1.227 161 N HN 0.051 nan 8.380 nan 0.000 0.508 162 V N 0.797 120.794 119.914 0.138 0.000 2.686 162 V HA 0.428 4.550 4.120 0.003 0.000 0.295 162 V C 0.868 176.983 176.094 0.035 0.000 1.057 162 V CA -0.561 61.792 62.300 0.088 0.000 1.012 162 V CB 1.617 33.530 31.823 0.150 0.000 1.006 162 V HN 0.669 nan 8.190 nan 0.000 0.477 163 N N 1.220 119.919 118.700 -0.002 0.000 2.082 163 N HA 0.140 4.882 4.740 0.003 0.000 0.228 163 N C -0.383 175.152 175.510 0.041 0.000 1.341 163 N CA -0.054 52.989 53.050 -0.011 0.000 0.873 163 N CB 0.107 38.575 38.487 -0.032 0.000 1.137 163 N HN 0.927 nan 8.380 nan 0.000 0.505 164 H N 0.046 119.043 119.070 -0.121 0.000 2.934 164 H HA 0.617 5.176 4.556 0.004 0.000 0.340 164 H C -0.631 174.618 175.328 -0.131 0.000 1.008 164 H CA -0.427 55.535 56.048 -0.143 0.000 1.317 164 H CB 1.418 31.014 29.762 -0.277 0.000 1.670 164 H HN 0.192 nan 8.280 nan 0.000 0.516 165 G N 3.645 112.215 108.800 -0.384 0.000 2.355 165 G HA2 0.522 4.484 3.960 0.003 0.000 0.276 165 G HA3 0.522 4.484 3.960 0.003 0.000 0.276 165 G C -0.411 174.180 174.900 -0.515 0.000 1.198 165 G CA 0.243 45.154 45.100 -0.315 0.000 0.876 165 G HN 0.709 nan 8.290 nan 0.000 0.478 166 V N 0.519 120.230 119.914 -0.339 0.000 3.076 166 V HA 0.857 4.979 4.120 0.003 0.000 0.311 166 V C -1.168 174.842 176.094 -0.140 0.000 1.346 166 V CA -1.363 60.756 62.300 -0.302 0.000 1.056 166 V CB 1.725 33.368 31.823 -0.299 0.000 1.093 166 V HN 0.691 nan 8.190 nan 0.000 0.468 167 L N 0.775 121.943 121.223 -0.092 0.000 2.406 167 L HA 0.749 5.091 4.340 0.003 0.000 0.272 167 L C -0.720 176.184 176.870 0.058 0.000 0.980 167 L CA -0.340 54.495 54.840 -0.009 0.000 0.831 167 L CB 1.787 43.847 42.059 0.003 0.000 1.253 167 L HN 0.641 nan 8.230 nan 0.000 0.406 168 V N 6.098 126.054 119.914 0.071 0.000 2.405 168 V HA 0.157 4.279 4.120 0.003 0.000 0.264 168 V C 0.910 177.146 176.094 0.237 0.000 1.048 168 V CA 0.218 62.612 62.300 0.156 0.000 0.966 168 V CB 1.138 32.997 31.823 0.060 0.000 1.015 168 V HN 0.685 nan 8.190 nan 0.000 0.477 169 V N 2.141 122.250 119.914 0.324 0.000 3.528 169 V HA 0.812 4.934 4.120 0.003 0.000 0.294 169 V C 0.635 177.000 176.094 0.452 0.000 1.404 169 V CA 0.692 63.223 62.300 0.385 0.000 1.065 169 V CB -0.085 31.958 31.823 0.366 0.000 0.904 169 V HN 0.939 nan 8.190 nan 0.000 0.435 170 G N -0.047 108.999 108.800 0.410 0.000 2.342 170 G HA2 0.565 4.527 3.960 0.003 0.000 0.297 170 G HA3 0.565 4.527 3.960 0.003 0.000 0.297 170 G C -1.680 173.429 174.900 0.349 0.000 1.313 170 G CA -0.105 45.142 45.100 0.246 0.000 0.830 170 G HN 1.046 nan 8.290 nan 0.000 0.506 171 Y N -2.378 117.951 120.300 0.048 0.000 2.656 171 Y HA 0.885 5.436 4.550 0.002 0.000 0.334 171 Y C 0.232 175.802 175.900 -0.549 0.000 1.179 171 Y CA -0.571 57.355 58.100 -0.291 0.000 1.050 171 Y CB 1.195 39.427 38.460 -0.379 0.000 1.308 171 Y HN 1.908 nan 8.280 nan 0.000 0.456 172 G N 0.297 108.566 108.800 -0.885 0.000 2.393 172 G HA2 0.445 4.407 3.960 0.003 0.000 0.264 172 G HA3 0.445 4.407 3.960 0.003 0.000 0.264 172 G C -2.408 172.072 174.900 -0.699 0.000 1.221 172 G CA -0.361 44.348 45.100 -0.652 0.000 0.912 172 G HN 1.205 nan 8.290 nan 0.000 0.483 173 D N -0.855 119.432 120.400 -0.187 0.000 2.934 173 D HA 0.538 5.180 4.640 0.003 0.000 0.230 173 D C -1.691 174.767 176.300 0.262 0.000 1.204 173 D CA -0.531 53.500 54.000 0.051 0.000 0.873 173 D CB 2.686 43.475 40.800 -0.019 0.000 1.645 173 D HN 0.668 nan 8.370 nan 0.000 0.502 174 L N 1.635 123.026 121.223 0.280 0.000 2.404 174 L HA 0.389 4.731 4.340 0.003 0.000 0.272 174 L C -0.471 176.445 176.870 0.077 0.000 0.980 174 L CA -0.037 54.895 54.840 0.152 0.000 0.836 174 L CB 0.677 42.778 42.059 0.070 0.000 1.238 174 L HN 0.650 nan 8.230 nan 0.000 0.408 175 N N 4.258 122.983 118.700 0.041 0.000 2.714 175 N HA -0.196 4.546 4.740 0.003 0.000 0.252 175 N C 0.897 176.414 175.510 0.013 0.000 1.014 175 N CA 0.845 53.906 53.050 0.018 0.000 0.735 175 N CB -0.975 37.517 38.487 0.009 0.000 0.924 175 N HN 1.301 nan 8.380 nan 0.000 0.540 176 G N -1.385 107.423 108.800 0.013 0.000 2.159 176 G HA2 -0.335 3.627 3.960 0.003 0.000 0.256 176 G HA3 -0.335 3.627 3.960 0.003 0.000 0.256 176 G C -0.209 174.687 174.900 -0.007 0.000 0.977 176 G CA 0.411 45.508 45.100 -0.004 0.000 0.652 176 G HN 0.289 nan 8.290 nan 0.000 0.531 177 K N 1.310 121.723 120.400 0.023 0.000 2.358 177 K HA 0.402 4.724 4.320 0.003 0.000 0.260 177 K C 0.261 176.902 176.600 0.069 0.000 0.956 177 K CA -0.497 55.807 56.287 0.027 0.000 0.834 177 K CB 1.547 34.074 32.500 0.045 0.000 1.102 177 K HN 0.530 nan 8.250 nan 0.000 0.431 178 E N 2.390 122.580 120.200 -0.017 0.000 2.373 178 E HA 0.127 4.479 4.350 0.003 0.000 0.267 178 E C -0.460 176.108 176.600 -0.053 0.000 1.032 178 E CA -0.054 56.279 56.400 -0.112 0.000 0.889 178 E CB 0.459 30.032 29.700 -0.211 0.000 0.984 178 E HN 0.439 nan 8.360 nan 0.000 0.425 179 Y N -0.988 119.220 120.300 -0.153 0.000 2.615 179 Y HA 0.541 5.094 4.550 0.004 0.000 0.341 179 Y C -1.641 174.143 175.900 -0.194 0.000 1.089 179 Y CA -1.697 56.342 58.100 -0.101 0.000 1.049 179 Y CB 0.718 39.206 38.460 0.046 0.000 1.296 179 Y HN 0.439 nan 8.280 nan 0.000 0.470 180 W N 3.099 124.589 121.300 0.317 0.000 2.433 180 W HA 0.581 5.243 4.660 0.002 0.000 0.315 180 W C -0.999 175.796 176.519 0.459 0.000 1.087 180 W CA -0.857 56.668 57.345 0.300 0.000 1.205 180 W CB 1.809 31.402 29.460 0.221 0.000 1.288 180 W HN 0.512 nan 8.180 nan 0.000 0.504 181 L N 5.251 126.883 121.223 0.682 0.000 2.261 181 L HA 0.524 4.866 4.340 0.003 0.000 0.289 181 L C -0.725 176.411 176.870 0.445 0.000 1.059 181 L CA -0.378 54.779 54.840 0.529 0.000 0.816 181 L CB 0.374 42.698 42.059 0.442 0.000 1.191 181 L HN 0.188 nan 8.230 nan 0.000 0.431 182 V N 5.624 125.767 119.914 0.382 0.000 2.448 182 V HA 0.384 4.506 4.120 0.003 0.000 0.295 182 V C 0.024 176.231 176.094 0.187 0.000 1.025 182 V CA -0.889 61.563 62.300 0.254 0.000 0.859 182 V CB 1.542 33.461 31.823 0.161 0.000 0.988 182 V HN 0.672 nan 8.190 nan 0.000 0.431 183 K N 4.070 124.491 120.400 0.035 0.000 2.285 183 K HA 0.305 4.627 4.320 0.003 0.000 0.286 183 K C -0.202 176.188 176.600 -0.350 0.000 1.072 183 K CA -0.328 55.730 56.287 -0.382 0.000 0.913 183 K CB 0.564 32.918 32.500 -0.244 0.000 1.067 183 K HN 0.706 nan 8.250 nan 0.000 0.479 184 N N 0.772 119.209 118.700 -0.439 0.000 2.478 184 N HA 0.186 4.928 4.740 0.003 0.000 0.275 184 N C -0.610 174.588 175.510 -0.521 0.000 1.221 184 N CA -0.459 52.273 53.050 -0.530 0.000 0.979 184 N CB 1.329 39.343 38.487 -0.789 0.000 1.202 184 N HN 0.505 nan 8.380 nan 0.000 0.564 185 S N -0.426 114.928 115.700 -0.577 0.000 2.668 185 S HA 0.273 4.746 4.470 0.003 0.000 0.244 185 S C -0.583 173.868 174.600 -0.249 0.000 1.140 185 S CA -0.674 57.204 58.200 -0.537 0.000 1.134 185 S CB -0.521 62.254 63.200 -0.709 0.000 0.954 185 S HN 0.527 nan 8.310 nan 0.000 0.490 186 W N 2.295 123.406 121.300 -0.316 0.000 2.862 186 W HA 0.619 5.282 4.660 0.004 0.000 0.426 186 W C 1.157 177.745 176.519 0.116 0.000 0.950 186 W CA -0.608 56.628 57.345 -0.183 0.000 2.150 186 W CB -0.597 28.752 29.460 -0.184 0.000 1.161 186 W HN 0.731 nan 8.180 nan 0.000 0.696 187 G N 0.478 109.411 108.800 0.223 0.000 2.828 187 G HA2 -0.331 3.631 3.960 0.003 0.000 0.463 187 G HA3 -0.331 3.631 3.960 0.003 0.000 0.463 187 G C 0.280 175.223 174.900 0.072 0.000 1.394 187 G CA 0.050 45.259 45.100 0.183 0.000 0.862 187 G HN 0.399 nan 8.290 nan 0.000 0.540 188 H N -0.040 119.125 119.070 0.157 0.000 2.546 188 H HA 0.042 4.600 4.556 0.003 0.000 0.277 188 H C 2.293 177.713 175.328 0.154 0.000 1.004 188 H CA 1.247 57.380 56.048 0.141 0.000 1.231 188 H CB 0.120 29.938 29.762 0.093 0.000 1.382 188 H HN 0.454 nan 8.280 nan 0.000 0.580 189 N N 0.207 119.067 118.700 0.267 0.000 2.309 189 N HA -0.125 4.617 4.740 0.003 0.000 0.182 189 N C 0.129 175.782 175.510 0.239 0.000 1.018 189 N CA 0.076 53.255 53.050 0.215 0.000 0.876 189 N CB -0.037 38.566 38.487 0.192 0.000 0.972 189 N HN 0.188 nan 8.380 nan 0.000 0.434 190 F N 0.949 121.011 119.950 0.186 0.000 2.495 190 F HA 0.373 4.902 4.527 0.003 0.000 0.365 190 F C 1.390 177.276 175.800 0.143 0.000 1.090 190 F CA 0.542 58.662 58.000 0.199 0.000 1.235 190 F CB 0.142 39.301 39.000 0.265 0.000 1.119 190 F HN 0.282 nan 8.300 nan 0.000 0.562 191 G N 5.255 113.554 108.800 -0.835 0.000 2.634 191 G HA2 -0.298 3.664 3.960 0.003 0.000 0.309 191 G HA3 -0.298 3.664 3.960 0.003 0.000 0.309 191 G C -0.197 174.593 174.900 -0.183 0.000 1.265 191 G CA 0.378 45.107 45.100 -0.619 0.000 0.998 191 G HN 0.737 nan 8.290 nan 0.000 0.551 192 E N 2.469 122.676 120.200 0.012 0.000 2.026 192 E HA 0.310 4.662 4.350 0.003 0.000 0.253 192 E C 0.207 176.932 176.600 0.209 0.000 1.056 192 E CA -0.071 56.379 56.400 0.084 0.000 0.927 192 E CB 0.316 30.081 29.700 0.108 0.000 1.172 192 E HN 0.485 nan 8.360 nan 0.000 0.445 193 E N 0.930 121.242 120.200 0.187 0.000 2.360 193 E HA -0.268 4.084 4.350 0.003 0.000 0.238 193 E C 0.819 177.610 176.600 0.318 0.000 1.186 193 E CA 1.019 57.597 56.400 0.296 0.000 0.719 193 E CB -1.712 28.174 29.700 0.311 0.000 1.236 193 E HN 0.961 nan 8.360 nan 0.000 0.386 194 G N -1.580 107.356 108.800 0.228 0.000 2.194 194 G HA2 -0.333 3.630 3.960 0.003 0.000 0.236 194 G HA3 -0.333 3.630 3.960 0.003 0.000 0.236 194 G C -0.077 174.812 174.900 -0.019 0.000 0.987 194 G CA 0.238 45.399 45.100 0.102 0.000 0.635 194 G HN 0.245 nan 8.290 nan 0.000 0.520 195 Y N -0.291 120.120 120.300 0.185 0.000 2.496 195 Y HA 0.786 5.338 4.550 0.003 0.000 0.331 195 Y C 0.483 176.456 175.900 0.121 0.000 1.140 195 Y CA -0.847 57.342 58.100 0.149 0.000 1.166 195 Y CB 1.726 40.246 38.460 0.100 0.000 1.249 195 Y HN 0.256 nan 8.280 nan 0.000 0.479 196 I N 2.264 122.944 120.570 0.184 0.000 2.569 196 I HA 0.467 4.640 4.170 0.003 0.000 0.290 196 I C -1.180 174.895 176.117 -0.070 0.000 1.088 196 I CA -0.908 60.266 61.300 -0.209 0.000 1.047 196 I CB 1.201 38.836 38.000 -0.608 0.000 1.237 196 I HN 0.606 nan 8.210 nan 0.000 0.421 197 R N 8.046 128.489 120.500 -0.095 0.000 2.210 197 R HA 0.499 4.841 4.340 0.003 0.000 0.338 197 R C -0.917 175.463 176.300 0.134 0.000 1.062 197 R CA -0.242 55.883 56.100 0.042 0.000 0.902 197 R CB 0.930 31.115 30.300 -0.193 0.000 1.050 197 R HN 0.576 nan 8.270 nan 0.000 0.461 198 M N 1.883 121.676 119.600 0.322 0.000 2.404 198 M HA 0.347 4.829 4.480 0.003 0.000 0.338 198 M C 0.227 176.808 176.300 0.469 0.000 1.150 198 M CA -0.825 54.727 55.300 0.420 0.000 1.016 198 M CB 2.078 34.944 32.600 0.444 0.000 1.672 198 M HN 0.605 nan 8.290 nan 0.000 0.448 199 A N 3.027 126.098 122.820 0.419 0.000 2.567 199 A HA 0.150 4.472 4.320 0.003 0.000 0.240 199 A C -0.043 177.724 177.584 0.305 0.000 1.053 199 A CA 0.503 52.709 52.037 0.281 0.000 0.755 199 A CB 0.026 19.129 19.000 0.171 0.000 0.978 199 A HN 0.906 nan 8.150 nan 0.000 0.507 200 R N 2.372 122.907 120.500 0.059 0.000 2.637 200 R HA 0.376 4.718 4.340 0.003 0.000 0.291 200 R C -0.270 175.989 176.300 -0.068 0.000 0.963 200 R CA -0.561 55.452 56.100 -0.144 0.000 0.901 200 R CB 0.561 30.350 30.300 -0.852 0.000 1.160 200 R HN 0.840 nan 8.270 nan 0.000 0.457 201 N N 2.436 121.151 118.700 0.025 0.000 2.735 201 N HA -0.155 4.587 4.740 0.003 0.000 0.248 201 N C -1.195 174.340 175.510 0.041 0.000 1.083 201 N CA 0.920 53.983 53.050 0.022 0.000 0.703 201 N CB -0.420 38.030 38.487 -0.062 0.000 1.005 201 N HN 0.617 nan 8.380 nan 0.000 0.550 202 K N 0.092 120.559 120.400 0.112 0.000 3.205 202 K HA 0.354 4.676 4.320 0.003 0.000 0.202 202 K C 0.917 177.638 176.600 0.202 0.000 1.160 202 K CA 0.233 56.594 56.287 0.124 0.000 0.995 202 K CB 0.101 32.668 32.500 0.112 0.000 1.041 202 K HN 0.394 nan 8.250 nan 0.000 0.507 203 G N 2.638 111.527 108.800 0.149 0.000 2.256 203 G HA2 -0.318 3.645 3.960 0.003 0.000 0.272 203 G HA3 -0.318 3.645 3.960 0.003 0.000 0.272 203 G C 0.164 175.153 174.900 0.149 0.000 1.076 203 G CA 0.305 45.488 45.100 0.139 0.000 0.882 203 G HN 0.556 nan 8.290 nan 0.000 0.497 204 N N -0.526 118.262 118.700 0.146 0.000 2.696 204 N HA -0.234 4.508 4.740 0.003 0.000 0.256 204 N C 0.169 175.759 175.510 0.134 0.000 1.031 204 N CA 1.435 54.543 53.050 0.097 0.000 0.730 204 N CB -1.739 36.729 38.487 -0.031 0.000 0.894 204 N HN 0.965 nan 8.380 nan 0.000 0.544 205 H N 0.608 119.760 119.070 0.136 0.000 3.004 205 H HA 0.096 4.654 4.556 0.003 0.000 0.316 205 H C 0.965 176.359 175.328 0.111 0.000 1.014 205 H CA 1.456 57.580 56.048 0.127 0.000 1.454 205 H CB 0.300 30.180 29.762 0.198 0.000 1.472 205 H HN 0.621 nan 8.280 nan 0.000 0.571 206 c N 3.146 121.510 118.600 -0.393 0.000 4.265 206 c HA -0.211 4.361 4.570 0.003 0.000 0.287 206 c C 1.630 175.683 174.090 -0.061 0.000 1.451 206 c CA 1.024 57.225 56.329 -0.214 0.000 1.966 206 c CB -2.371 40.071 42.510 -0.112 0.000 1.302 206 c HN 1.254 nan 8.230 nan 0.000 0.794 207 G N -0.480 108.290 108.800 -0.050 0.000 2.153 207 G HA2 -0.363 3.600 3.960 0.003 0.000 0.252 207 G HA3 -0.363 3.600 3.960 0.003 0.000 0.252 207 G C 0.602 175.436 174.900 -0.111 0.000 0.994 207 G CA 0.570 45.627 45.100 -0.071 0.000 0.698 207 G HN 1.009 nan 8.290 nan 0.000 0.521 208 I N -0.044 120.477 120.570 -0.082 0.000 2.248 208 I HA -0.012 4.160 4.170 0.003 0.000 0.248 208 I C 2.436 178.388 176.117 -0.275 0.000 1.107 208 I CA 2.417 63.627 61.300 -0.150 0.000 1.373 208 I CB 0.023 37.945 38.000 -0.130 0.000 1.055 208 I HN 0.437 nan 8.210 nan 0.000 0.418 209 A N -1.253 121.394 122.820 -0.290 0.000 2.423 209 A HA 0.181 4.503 4.320 0.003 0.000 0.246 209 A C 2.022 179.318 177.584 -0.480 0.000 1.278 209 A CA 0.360 52.191 52.037 -0.343 0.000 0.903 209 A CB -0.230 18.615 19.000 -0.258 0.000 0.997 209 A HN 0.380 nan 8.150 nan 0.000 0.510 210 S N -0.302 115.055 115.700 -0.571 0.000 2.355 210 S HA 0.048 4.520 4.470 0.003 0.000 0.222 210 S C 0.013 174.031 174.600 -0.970 0.000 1.031 210 S CA 1.100 58.649 58.200 -1.085 0.000 0.993 210 S CB -0.238 62.513 63.200 -0.747 0.000 0.859 210 S HN 0.546 nan 8.310 nan 0.000 0.453 211 F N 1.496 121.417 119.950 -0.049 0.000 2.584 211 F HA 0.433 4.962 4.527 0.003 0.000 0.328 211 F C -2.999 172.813 175.800 0.020 0.000 1.407 211 F CA -2.602 55.422 58.000 0.040 0.000 1.145 211 F CB 0.851 39.903 39.000 0.087 0.000 1.440 211 F HN -0.054 nan 8.300 nan 0.000 0.580 212 P HA 0.482 nan 4.420 nan 0.000 0.288 212 P C -0.502 176.905 177.300 0.180 0.000 1.267 212 P CA -0.390 62.767 63.100 0.096 0.000 0.815 212 P CB 1.883 33.587 31.700 0.007 0.000 0.989 213 S N 1.298 117.133 115.700 0.226 0.000 2.570 213 S HA 0.816 5.288 4.470 0.003 0.000 0.270 213 S C -1.594 173.203 174.600 0.329 0.000 1.149 213 S CA -0.787 57.579 58.200 0.277 0.000 0.837 213 S CB 1.151 64.563 63.200 0.353 0.000 1.124 213 S HN 0.522 nan 8.310 nan 0.000 0.465 214 Y N -1.243 119.112 120.300 0.092 0.000 2.544 214 Y HA 0.899 5.450 4.550 0.003 0.000 0.342 214 Y C -3.418 172.273 175.900 -0.347 0.000 1.062 214 Y CA -2.416 55.616 58.100 -0.114 0.000 1.023 214 Y CB 1.526 39.939 38.460 -0.078 0.000 1.308 214 Y HN 0.591 nan 8.280 nan 0.000 0.457 215 P HA 0.428 nan 4.420 nan 0.000 0.283 215 P C -1.344 175.839 177.300 -0.194 0.000 1.271 215 P CA -0.376 62.348 63.100 -0.627 0.000 0.841 215 P CB 2.450 33.594 31.700 -0.927 0.000 1.122 216 E N 0.195 120.307 120.200 -0.146 0.000 2.312 216 E HA 0.428 4.780 4.350 0.003 0.000 0.267 216 E C 0.043 176.610 176.600 -0.054 0.000 0.894 216 E CA -1.030 55.340 56.400 -0.051 0.000 0.773 216 E CB 1.592 31.288 29.700 -0.007 0.000 1.241 216 E HN 0.292 nan 8.360 nan 0.000 0.432 217 I N 0.000 120.551 120.570 -0.032 0.000 2.984 217 I HA 0.000 4.172 4.170 0.003 0.000 0.288 217 I CA 0.000 61.287 61.300 -0.022 0.000 1.566 217 I CB 0.000 37.993 38.000 -0.012 0.000 1.214 217 I HN 0.000 nan 8.210 nan 0.000 0.494